-ISIS- 11270914432D 30 34 0 0 0 0 0 0 0 0999 V2000 1.4417 0.8958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6167 0.8708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -0.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1167 1.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 1.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -0.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4083 -0.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -1.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 2.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 1.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6792 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 2.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0208 0.3583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4625 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0292 2.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2000 2.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 2.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8708 2.8458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 -0.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 2.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 2 0 0 0 0 5 4 1 0 0 0 0 6 2 1 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 3 1 0 0 0 0 10 5 2 0 0 0 0 11 7 2 0 0 0 0 12 7 1 0 0 0 0 13 6 1 0 0 0 0 14 8 2 0 0 0 0 15 8 1 0 0 0 0 16 6 2 0 0 0 0 17 9 2 0 0 0 0 18 9 1 0 0 0 0 19 14 1 0 0 0 0 20 15 2 0 0 0 0 21 12 2 0 0 0 0 22 13 2 0 0 0 0 23 16 1 0 0 0 0 24 17 1 0 0 0 0 25 18 2 0 0 0 0 26 11 1 0 0 0 0 27 23 2 0 0 0 0 28 25 1 0 0 0 0 29 20 1 0 0 0 0 30 21 1 0 0 0 0 5 3 1 0 0 0 0 30 26 2 0 0 0 0 29 19 2 0 0 0 0 27 22 1 0 0 0 0 28 24 2 0 0 0 0 M END > (S0274) S0274 > (S0274) 2,3,4,5-Tetraphenyl-2,4-cyclopentadien-1-one > (S0274) 479-33-4 > (S0274) MI > (S0274) Tetraphenylcyclopentadienone > (S0274) true $$$$ -ISIS- 11270914432D 17 17 0 0 0 0 0 0 0 0999 V2000 1.4917 -0.3750 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 1.4917 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 -0.3667 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4917 -1.1917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3167 -0.3875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.9333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 2.0958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 0.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0542 2.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 -0.3917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 -0.6500 1.6833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 7 1 0 0 0 0 7 5 1 0 0 0 0 8 1 1 0 0 0 0 9 1 2 0 0 0 0 10 1 2 0 0 0 0 11 6 2 0 0 0 0 12 4 2 0 0 0 0 13 5 2 0 0 0 0 14 7 2 0 0 0 0 16 17 2 0 0 0 0 17 13 1 0 0 0 0 6 4 1 0 0 0 0 16 14 1 0 0 0 0 M CHG 2 8 -1 15 1 M END > (S0550) S0550 > (S0550) Sodium 3,4-dioxo-3,4-dihydronaphthalene-1-sulfonate > (S0550) 521-24-4 > (S0550) MI > (S0550) 1,2-Naphthoquinone-4-sulfonic acid, sodium salt > (S0550) true $$$$ -ISIS- 11270914432D 23 25 0 0 0 0 0 0 0 0999 V2000 4.5375 -1.8792 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.8292 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 0.6000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.5417 -1.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -1.9083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -1.8750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 -2.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 1.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6875 0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6917 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4042 2.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1167 3.0708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 2 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 1 1 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 13 2 0 0 0 0 12 4 2 0 0 0 0 13 12 1 0 0 0 0 14 9 1 0 0 0 0 15 9 2 0 0 0 0 16 10 2 0 0 0 0 17 10 1 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 14 2 0 0 0 0 22 18 2 0 0 0 0 23 20 1 0 0 0 0 11 2 1 0 0 0 0 23 19 2 0 0 0 0 21 22 1 0 0 0 0 M END > (S1520) S1520 > (S1520) 3-(diphenylphosphino)benzenesulfonic acid > (S1520) 16704-71-5 > (S1520) MI > (S1520) Benzenesulfonic acid, 4-(diphenylphosphino)- (9CI); m-(Diphenylphosphino)benzenesulfonic acid > (S1520) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.8417 0.8083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.1250 1.2208 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.4125 0.8083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 2.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -0.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 1.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7333 -0.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.7958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 6 1 0 0 0 0 11 6 2 0 0 0 0 12 10 2 0 0 0 0 13 11 1 0 0 0 0 14 13 2 0 0 0 0 14 12 1 0 0 0 0 M END > (S1712) S1712 > (S1712) 4,4-dimethyl-1-phenyl-3-pentanol > (S1712) 18335-33-6 > (S1712) MI > (S1712) true $$$$ -ISIS- 11270914432D 12 12 0 0 0 0 0 0 0 0999 V2000 4.4167 -4.3167 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.4167 -3.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -4.7292 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.1292 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1292 -4.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -3.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7042 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 9 1 0 0 0 0 8 2 1 0 0 0 0 9 8 2 0 0 0 0 10 5 1 0 0 0 0 11 10 1 0 0 0 0 12 7 1 0 0 0 0 5 7 2 0 0 0 0 M CHG 2 1 1 4 -1 M END > (S1750) S1750 > (S1750) (2-methyl-5-nitrophenyl)methanol > (S1750) 22474-47-1 > (S1750) MI; NT > (S1750) true $$$$ -ISIS- 11270914432D 24 27 0 0 0 0 0 0 0 0999 V2000 3.6792 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -0.5750 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.2500 -1.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -2.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9625 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8167 -1.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -2.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1042 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 1.8958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -3.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8250 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -1.8167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6083 -3.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -2.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -0.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -1.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 1.4833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 1.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1125 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6792 0.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 11 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 7 1 2 0 0 0 0 8 5 2 0 0 0 0 9 8 1 0 0 0 0 10 15 1 0 0 0 0 11 7 1 0 0 0 0 12 22 1 0 0 0 0 13 3 1 0 0 0 0 14 5 1 0 0 0 0 15 14 2 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 2 1 0 0 0 0 19 3 1 0 0 0 0 20 19 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 23 13 2 0 0 0 0 24 13 1 0 0 0 0 4 6 1 0 0 0 0 20 18 1 0 0 0 0 12 21 2 0 0 0 0 10 9 2 0 0 0 0 M END > (S1788) S1788 > (S1788) 4-[5-(4-pyridinyl)-5,6,7,8-tetrahydro-2-naphthalenyl]-1,2-benzenediol > (S1788) 1051380-49-4 > (S1788) MI > (S1788) true $$$$ -ISIS- 11270914432D 8 8 0 0 0 0 0 0 0 0999 V2000 0.5167 -0.5292 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1333 -0.9042 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.1333 -1.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5167 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1625 -0.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7833 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 8 5 1 0 0 0 0 M END > (S1794) S1794 > (S1794) 2,2-dimethylcyclopentanol > (S1794) 37617-33-7 > (S1794) MI > (S1794) true $$$$ -ISIS- 07201111452D 18 20 0 0 0 0 0 0 0 0999 V2000 5.2917 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2917 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -2.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0125 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 -0.0292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -3.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -0.0417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4375 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -0.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4292 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 3 1 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 2 2 0 0 0 0 10 7 2 0 0 0 0 11 4 2 0 0 0 0 12 10 1 0 0 0 0 13 7 1 0 0 0 0 14 10 1 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 16 1 0 0 0 0 8 12 2 0 0 0 0 5 6 1 0 0 0 0 17 18 2 0 0 0 0 M END > (S1903) S1903 > (S1903) 1,2-dihydroxyanthra-9,10-quinone > (S1903) 72-48-0 > (S1903) MI > (S1903) true $$$$ -ISIS- 11270914432D 12 13 0 0 0 0 0 0 0 0999 V2000 6.3417 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -7.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 8 1 0 0 0 0 10 5 1 0 0 0 0 11 6 2 0 0 0 0 12 11 1 0 0 0 0 7 9 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S2044) S2044 > (S2044) 1-Phenyl-1-cyclohexene > (S2044) 771-98-2 > (S2044) MI > (S2044) true $$$$ -ISIS- 11270914432D 15 15 0 0 0 0 0 0 0 0999 V2000 4.9125 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -6.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -6.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7667 -5.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -6.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -5.1250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6250 -7.6000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4792 -5.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -7.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2000 -4.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9125 -8.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 8 2 0 0 0 0 8 6 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 7 1 0 0 0 0 13 9 1 0 0 0 0 14 10 1 0 0 0 0 15 11 1 0 0 0 0 5 6 2 0 0 0 0 M END > (S2057) S2057 > (S2057) 3,4,5-trimethoxybenzaldehyde oxime > (S2057) 39201-89-3 > (S2057) MI > (S2057) true $$$$ -ISIS- 11270914432D 10 9 0 0 0 0 0 0 0 0999 V2000 4.3500 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 -6.1292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -4.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -5.7167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0625 -6.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1292 -6.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -6.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -4.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3500 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 4 1 0 0 0 0 7 4 1 0 0 0 0 8 4 1 0 0 0 0 9 5 1 0 0 0 0 10 9 1 0 0 0 0 M END > (S2088) S2088 > (S2088) tert-butyl ethylcarbamate > (S2088) 38267-76-4 > (S2088) MI > (S2088) true $$$$ -ISIS- 11270914432D 14 14 0 0 0 0 0 0 0 0999 V2000 2.3125 -1.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8792 -1.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 -1.1042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3125 -2.3417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8875 -2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -1.5167 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.4542 -1.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -2.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2167 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4750 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 4 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 6 1 0 0 0 0 12 6 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 13 14 1 0 0 0 0 M END > (S2089) S2089 > (S2089) tert-butyl 2-cyclopentylidenehydrazinecarboxylate > (S2089) 79201-39-1 > (S2089) MI > (S2089) true $$$$ -ISIS- 07201111452D 24 25 0 0 0 0 0 0 0 0999 V2000 5.7375 -2.4667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 3.5875 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 -2.4667 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 5.0167 -2.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4542 -2.8875 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3167 -3.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1542 -1.7417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1417 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5875 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3000 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -1.2292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4292 -2.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5917 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7042 -2.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 -4.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -0.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6917 -1.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 -4.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3625 -2.8917 0.0000 Na 0 3 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 2 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 1 2 0 0 0 0 9 3 1 0 0 0 0 10 3 1 0 0 0 0 11 13 1 0 0 0 0 12 4 1 0 0 0 0 13 12 2 0 0 0 0 14 10 2 0 0 0 0 15 10 1 0 0 0 0 16 9 2 0 0 0 0 17 9 1 0 0 0 0 18 15 2 0 0 0 0 19 16 1 0 0 0 0 20 17 2 0 0 0 0 21 14 1 0 0 0 0 22 18 1 0 0 0 0 23 19 2 0 0 0 0 11 2 2 0 0 0 0 21 22 2 0 0 0 0 20 23 1 0 0 0 0 M CHG 2 6 -1 24 1 M END > (S2192) S2192 > (S2192) DIPHENYLPHOSPHINOBENZENE-3-SULFONIC ACID SODIUM SALT > (S2192) 63995-75-5 > (S2192) MI > (S2192) true $$$$ -ISIS- 07201111452D 11 12 0 0 0 0 0 0 0 0999 V2000 4.8250 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -2.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9667 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -3.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7417 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4125 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4500 -4.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -4.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 2 2 0 0 0 0 6 2 1 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 9 1 0 0 0 0 8 7 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S2750) S2750 > (S2750) 1-PHENYLCYCLOPENTENE > (S2750) - > (S2750) MI > (S2750) true $$$$ -ISIS- 07201111452D 16 16 0 0 0 0 0 0 0 0999 V2000 2.6625 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0917 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 -2.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8042 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0917 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3792 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9500 -3.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8042 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 14 10 1 0 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 2 5 1 0 0 0 0 M END > (S2882) S2882 > (S2882) (4-OCTYLPHENYL)METHANOL > (S2882) - > (S2882) MI > (S2882) true $$$$ -ISIS- 07201111452D 35 37 0 0 0 0 0 0 0 0999 V2000 3.6375 -1.9667 0.0000 P 0 3 3 0 0 0 0 0 0 0 0 0 3.6292 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -2.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8500 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 0.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -0.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7875 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2667 -3.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6417 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 -2.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7792 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0625 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7958 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0833 0.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3708 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2208 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5167 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -2.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2167 -3.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2792 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -3.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5792 -3.3417 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 10 2 0 0 0 0 8 6 2 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 3 1 0 0 0 0 13 5 2 0 0 0 0 14 5 1 0 0 0 0 15 4 2 0 0 0 0 16 4 1 0 0 0 0 17 3 2 0 0 0 0 18 7 1 0 0 0 0 19 18 1 0 0 0 0 20 21 1 0 0 0 0 21 23 1 0 0 0 0 22 19 1 0 0 0 0 23 24 1 0 0 0 0 24 22 1 0 0 0 0 25 20 1 0 0 0 0 26 17 1 0 0 0 0 27 12 2 0 0 0 0 28 15 1 0 0 0 0 29 16 2 0 0 0 0 30 13 1 0 0 0 0 31 14 2 0 0 0 0 32 27 1 0 0 0 0 33 31 1 0 0 0 0 34 29 1 0 0 0 0 30 33 2 0 0 0 0 28 34 2 0 0 0 0 26 32 2 0 0 0 0 11 7 1 0 0 0 0 M CHG 2 1 1 35 -1 M END > (S2890) S2890 > (S2890) (4-OCTYLBENZYL)(TRIPHENYL)PHOSPHONIUM CHLORIDE > (S2890) - > (S2890) MI > (S2890) true $$$$ -ISIS- 12091012012D 19 19 0 0 0 0 0 0 0 0999 V2000 5.2458 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -7.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -4.5833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2458 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -5.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5292 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -8.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0958 -5.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -4.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5333 -8.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6708 -7.0625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.3833 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9583 -3.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8208 -7.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 6 1 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 5 2 0 0 0 0 7 1 1 0 0 0 0 8 3 1 0 0 0 0 9 2 1 0 0 0 0 10 9 1 0 0 0 0 11 7 2 0 0 0 0 12 8 2 0 0 0 0 13 10 2 0 0 0 0 14 7 1 0 0 0 0 15 8 1 0 0 0 0 16 17 1 0 0 0 0 17 10 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 3 4 2 0 0 0 0 M END > (S3046) S3046 > (S3046) dimethyl 3-[(chloroacetyl)amino]cyclohexa-1,5-diene-1,4-dicarboxylate > (S3046) 325763-68-6 > (S3046) MI > (S3046) true $$$$ -ISIS- 12091012012D 18 20 0 0 0 0 0 0 0 0999 V2000 1.0125 -0.9125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0167 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 -0.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2917 -2.1625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4250 -0.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4208 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -2.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2792 0.3333 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7292 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -2.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -3.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1542 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8750 -3.3875 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -2.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -0.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8583 -1.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 3 1 0 0 0 0 9 7 1 0 0 0 0 10 7 2 0 0 0 0 11 12 2 0 0 0 0 12 10 1 0 0 0 0 13 9 2 0 0 0 0 14 11 1 0 0 0 0 15 5 2 0 0 0 0 16 6 2 0 0 0 0 17 15 1 0 0 0 0 18 17 2 0 0 0 0 6 4 1 0 0 0 0 13 11 1 0 0 0 0 18 16 1 0 0 0 0 M END > (S3047) S3047 > (S3047) 4-chloro-2-(4-fluorophenyl)quinazoline > (S3047) - > (S3047) HC; MI > (S3047) true $$$$ -ISIS- 12091012012D 13 13 0 0 0 0 0 0 0 0999 V2000 1.7542 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -2.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7500 -0.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 1.2333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -2.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -3.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4667 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0417 -1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 4 9 1 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 3 2 0 0 0 0 8 3 1 0 0 0 0 9 12 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 12 8 2 0 0 0 0 13 2 1 0 0 0 0 11 9 2 0 0 0 0 M END > (S3049) S3049 > (S3049) 4-(acetylamino)benzoic acid > (S3049) 556-08-1 > (S3049) AC; MI > (S3049) true $$$$ -ISIS- 12091012012D 12 12 0 0 0 0 0 0 0 0999 V2000 2.7167 0.6333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2208 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 1.4583 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -3.0792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 8 2 0 0 0 0 6 4 1 0 0 0 0 7 4 2 0 0 0 0 8 7 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 1 1 0 0 0 0 12 10 1 0 0 0 0 9 5 1 0 0 0 0 M END > (S3050) S3050 > (S3050) N-(4-methoxyphenyl)ethanethioamide > (S3050) - > (S3050) MI > (S3050) true $$$$ -ISIS- 12091012012D 21 23 0 0 0 0 0 0 0 0999 V2000 1.2917 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5750 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -1.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0083 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2875 -2.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -2.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -0.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 0.2750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -1.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8583 -0.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5708 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -2.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1625 -3.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -3.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -4.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -4.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 2 0 0 0 0 6 5 1 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 1 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 14 9 1 0 0 0 0 15 10 2 0 0 0 0 16 12 1 0 0 0 0 17 13 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 20 19 1 0 0 0 0 21 20 1 0 0 0 0 4 6 1 0 0 0 0 8 13 2 0 0 0 0 12 7 1 0 0 0 0 M END > (S3054) S3054 > (S3054) 3-butoxy-6-hydroxy-9H-xanthen-9-one > (S3054) - > (S3054) MI > (S3054) true $$$$ -ISIS- 12091012012D 15 15 0 0 0 0 0 0 0 0999 V2000 2.4792 -1.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -2.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -2.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -0.8667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -2.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4875 -0.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7667 0.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -2.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -2.1125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -3.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7667 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3417 -3.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 0.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3708 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 2 1 0 0 0 0 8 7 2 0 0 0 0 9 6 1 0 0 0 0 10 9 1 0 0 0 0 11 12 2 0 0 0 0 12 4 1 0 0 0 0 13 11 1 0 0 0 0 14 7 1 0 0 0 0 15 10 1 0 0 0 0 9 13 2 0 0 0 0 M END > (S3056) S3056 > (S3056) N-(3-methoxyphenyl)-3-oxobutanamide > (S3056) 25233-47-0 > (S3056) MI > (S3056) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 0.8292 -1.0125 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5417 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -1.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -1.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8292 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -1.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4125 -0.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6875 -2.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 2 2 0 0 0 0 5 4 1 0 0 0 0 6 3 2 0 0 0 0 7 5 2 0 0 0 0 8 1 1 0 0 0 0 9 1 1 0 0 0 0 10 1 1 0 0 0 0 11 7 1 0 0 0 0 7 6 1 0 0 0 0 M END > (S3057) S3057 > (S3057) 1-tert-butyl-4-methylbenzene > (S3057) 98-51-1 > (S3057) MI > (S3057) true $$$$ -ISIS- 12091012012D 10 9 0 0 0 0 0 0 0 0999 V2000 1.2542 0.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -0.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3625 1.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 2.0833 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5417 0.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6250 -0.9292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.0833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0458 0.6208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2167 -0.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8458 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 3 0 0 0 0 5 1 2 0 0 0 0 6 2 2 0 0 0 0 7 2 1 0 0 0 0 8 5 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 M END > (S3060) S3060 > (S3060) methyl (2E)-2-cyano-3-methoxyacrylate > (S3060) - > (S3060) MI > (S3060) true $$$$ -ISIS- 12091012012D 21 22 0 0 0 0 0 0 0 0999 V2000 0.6792 -0.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2625 -0.3500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0375 -0.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -0.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -0.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6417 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2667 -1.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 0.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -0.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -1.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 -0.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4292 -0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4708 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8958 -2.1875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -1.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -2.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2375 -1.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -3.4250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 15 1 0 0 0 0 7 14 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 5 2 0 0 0 0 11 5 1 0 0 0 0 12 8 1 0 0 0 0 13 10 1 0 0 0 0 14 9 2 0 0 0 0 15 11 2 0 0 0 0 16 6 1 0 0 0 0 17 7 1 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 18 1 0 0 0 0 21 19 1 0 0 0 0 13 6 2 0 0 0 0 12 7 2 0 0 0 0 M END > (S3061) S3061 > (S3061) N,N'-bis(4-ethoxyphenyl)imidoformamide > (S3061) - > (S3061) MI > (S3061) true $$$$ -ISIS- 12091012012D 13 12 0 0 0 0 0 0 0 0999 V2000 0.3750 -1.0667 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.9667 -1.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7625 -1.4292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -2.4375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 -0.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 0.2250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3750 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -1.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 -2.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0583 -1.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 1.1708 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 0.7583 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 4 2 1 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 1 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 10 1 0 0 0 0 9 11 1 0 0 0 0 13 12 1 0 0 0 0 M END > (S3081) S3081 > (S3081) 1-(aminomethyl)cyclohexanecarboxylic acid hydrochloride > (S3081) - > (S3081) MI > (S3081) true $$$$ -ISIS- 12091012012D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0708 -3.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -3.0792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -2.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -3.0792 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 -4.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 -1.0125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -2.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7958 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5083 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 1 1 0 0 0 0 7 4 1 0 0 0 0 8 3 2 0 0 0 0 9 8 1 0 0 0 0 10 4 2 0 0 0 0 11 9 2 0 0 0 0 12 7 2 0 0 0 0 13 10 1 0 0 0 0 14 13 2 0 0 0 0 11 7 1 0 0 0 0 12 14 1 0 0 0 0 M END > (S3082) S3082 > (S3082) N-(1-naphthyl)thiourea > (S3082) 86-88-4 > (S3082) MI > (S3082) true $$$$ -ISIS- 12091012012D 26 27 0 0 0 0 0 0 0 0999 V2000 6.1532 -4.4823 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.6941 -5.9057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8643 -5.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7947 -4.4955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6155 -4.5022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5728 -3.7719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5564 -5.1902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1045 -6.6245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3782 -5.2008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3843 -3.7767 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4560 -5.1863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4509 -6.6145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0227 -5.2089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0350 -3.7918 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2570 -4.5154 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 -5.9032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3376 -4.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8466 -3.7965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6221 -6.6100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8464 -5.2105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6283 -5.1859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3874 -5.9200 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0810 -4.5341 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 -5.1971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 -5.1913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 -7.9607 0.0000 Cl 0 5 0 0 0 0 0 0 0 0 0 0 2 25 1 0 0 0 0 3 2 1 0 0 0 0 4 10 1 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 1 2 0 0 0 0 8 2 2 0 0 0 0 9 7 1 0 0 0 0 10 6 2 0 0 0 0 11 3 2 0 0 0 0 12 3 1 0 0 0 0 13 5 2 0 0 0 0 14 5 1 0 0 0 0 15 20 2 0 0 0 0 16 21 2 0 0 0 0 17 1 1 0 0 0 0 18 14 2 0 0 0 0 19 12 2 0 0 0 0 20 13 1 0 0 0 0 21 11 1 0 0 0 0 22 16 1 0 0 0 0 23 15 1 0 0 0 0 24 17 1 0 0 0 0 25 24 1 0 0 0 0 9 4 2 0 0 0 0 18 15 1 0 0 0 0 19 16 1 0 0 0 0 M CHG 2 1 1 26 -1 M END > (S3103) S3103 > (S3103) 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]pyridinium chloride > (S3103) - > (S3103) MI > (S3103) true $$$$ -ISIS- 12091012012D 18 19 0 0 0 0 0 0 0 0999 V2000 1.4542 -1.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4542 -2.3875 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.4500 0.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -1.5667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8875 0.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7417 -2.8042 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1667 -2.8042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 -1.5625 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0292 0.0875 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1667 1.3333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6042 -0.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7375 1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 2 1 0 0 0 0 6 3 2 0 0 0 0 7 1 1 0 0 0 0 8 4 1 0 0 0 0 9 2 1 0 0 0 0 10 5 1 0 0 0 0 11 7 1 0 0 0 0 12 7 2 0 0 0 0 13 3 1 0 0 0 0 14 6 1 0 0 0 0 15 8 2 0 0 0 0 16 9 1 0 0 0 0 17 16 1 0 0 0 0 18 8 1 0 0 0 0 5 4 2 0 0 0 0 17 10 1 0 0 0 0 M CHG 2 7 1 11 -1 M END > (S3111) S3111 > (S3111) 1-(6,7-dichloro-8-nitro-2,3-dihydro-1,4-benzodioxin-5-yl)ethanone > (S3111) - > (S3111) HC; MI; NT > (S3111) true $$$$ -ISIS- 12091012012D 30 34 0 0 0 0 0 0 0 0999 V2000 5.5042 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -1.4542 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 6.7417 -2.8792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -3.5875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9167 -2.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 -3.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5542 -4.6917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6958 -4.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2375 -4.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 -2.8875 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.4917 -0.7375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1417 -5.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -3.3792 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.9500 -2.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4458 -5.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9125 -3.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -3.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5792 -3.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -6.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -2.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1500 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4917 -3.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5417 -6.6167 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9875 -0.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 4 7 1 0 0 0 0 5 4 2 0 0 0 0 6 8 2 0 0 0 0 7 1 2 0 0 0 0 8 16 1 0 0 0 0 9 8 1 0 0 0 0 10 6 1 0 0 0 0 11 1 1 0 0 0 0 12 9 2 0 0 0 0 13 17 1 0 0 0 0 14 2 2 0 0 0 0 15 9 1 0 0 0 0 16 19 1 0 0 0 0 17 11 1 0 0 0 0 18 12 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 21 13 1 0 0 0 0 22 13 1 0 0 0 0 23 3 1 0 0 0 0 24 15 2 0 0 0 0 25 5 1 0 0 0 0 26 24 1 0 0 0 0 27 7 1 0 0 0 0 28 24 1 0 0 0 0 29 23 1 0 0 0 0 30 25 1 0 0 0 0 3 5 1 0 0 0 0 16 20 1 0 0 0 0 29 30 1 0 0 0 0 10 12 1 0 0 0 0 18 26 2 0 0 0 0 M END > (S3112) S3112 > (S3112) 3-{2-[4-(5-fluoro-1,2-benzisoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one > (S3112) - > (S3112) HC; MI > (S3112) true $$$$ -ISIS- 07201111452D 14 15 0 0 0 0 0 0 0 0999 V2000 6.3417 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -6.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -7.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -7.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2042 -6.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0542 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 -7.5375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -5.0542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 8.4875 -4.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 12 8 1 0 0 0 0 13 11 1 0 0 0 0 14 13 1 0 0 0 0 7 13 1 0 0 0 0 10 8 2 0 0 0 0 M END > (S3251) S3251 > (S3251) 4-(4-methylcyclohex-1-en-1-yl)phenol > (S3251) - > (S3251) MI > (S3251) true $$$$ -ISIS- 07201111452D 10 9 0 0 0 0 0 0 0 0999 V2000 -2.3458 -0.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7583 -1.0417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -0.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 0.3833 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -3.9958 -1.7625 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 -1.5208 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2833 0.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8208 -1.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 6 1 0 0 0 0 M END > (S3273) S3273 > (S3273) (1E,N'E)-N'-((DIMETHYLAMINO)METHYLENE)-N,N-DIMETHYLFORMOHYDRAZONAMIDE HYDROCHLORIDE > (S3273) - > (S3273) MI > (S3273) true $$$$ -ISIS- 07201111452D 18 19 0 0 0 0 0 0 0 0999 V2000 1.6792 -1.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -1.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -0.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 -2.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9750 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -3.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -3.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3917 0.1958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 0.6083 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.8917 -4.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6917 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 1.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7000 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9125 -6.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 2 0 0 0 0 6 3 1 0 0 0 0 7 2 1 0 0 0 0 8 9 1 0 0 0 0 9 6 2 0 0 0 0 10 5 1 0 0 0 0 11 4 1 0 0 0 0 12 11 1 0 0 0 0 13 8 1 0 0 0 0 14 13 1 0 0 0 0 15 12 1 0 0 0 0 16 14 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 7 12 1 0 0 0 0 10 8 2 0 0 0 0 M END > (S3278) S3278 > (S3278) 1-butoxy-4-(4-methylcyclohexen-1-yl)benzene > (S3278) - > (S3278) MI > (S3278) true $$$$ -ISIS- 07201111452D 12 11 0 0 0 0 0 0 0 0999 V2000 0.2417 -1.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -1.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.1875 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6667 -1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -2.7625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -1.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -3.1750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3792 -2.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 2 1 0 0 0 0 5 3 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 7 1 0 0 0 0 11 9 1 0 0 0 0 12 8 1 0 0 0 0 M END > (S3456) S3456 > (S3456) (1E)-1,3,3-triethoxyprop-1-ene > (S3456) 5444-80-4 > (S3456) MI > (S3456) true $$$$ -ISIS- 07201111452D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7292 -3.3667 0.0000 S 0 0 3 0 0 0 0 0 0 0 0 0 4.4500 -5.4250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7292 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4500 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4417 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -3.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -3.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 -1.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5875 -2.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 3 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 1 2 0 0 0 0 7 1 2 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 8 1 0 0 0 0 11 9 2 0 0 0 0 12 11 1 0 0 0 0 13 12 1 0 0 0 0 10 12 2 0 0 0 0 M END > (S3494) S3494 > (S3494) [(4-methylphenyl)sulfonyl]acetonitrile > (S3494) 5697-44-9 > (S3494) MI > (S3494) true $$$$ -ISIS- 12091012012D 11 10 0 0 0 0 0 0 0 0999 V2000 4.8875 -5.4000 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 4.8875 -6.2250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -4.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -4.9917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3042 -5.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -5.3917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -6.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -4.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 -7.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 6 3 1 0 0 0 0 7 4 1 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 8 1 0 0 0 0 11 7 1 0 0 0 0 M END > (S3549) S3549 > (S3549) diethyl methoxymethylphosphonate > (S3549) 32806-04-5 > (S3549) MI > (S3549) true $$$$ -ISIS- 07201111452D 7 7 0 0 0 0 0 0 0 0999 V2000 3.3375 -0.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -1.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 -2.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0042 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6750 -2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9250 -3.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 5 3 1 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 7 6 1 0 0 0 0 M END > (S3554) S3554 > (S3554) cyclopent-1-ene-1-carbonitrile > (S3554) 3047-38-9 > (S3554) MI > (S3554) true $$$$ -ISIS- 07201111452D 17 18 0 0 0 0 0 0 0 0999 V2000 7.1500 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 -6.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -7.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7250 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0125 -6.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -7.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -5.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -7.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0625 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -8.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8625 -4.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8292 -8.9500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5792 -5.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 2 0 0 0 0 4 2 1 0 0 0 0 5 2 2 0 0 0 0 6 8 2 0 0 0 0 7 4 2 0 0 0 0 8 5 1 0 0 0 0 9 6 1 0 0 0 0 10 1 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 12 1 0 0 0 0 14 13 1 0 0 0 0 15 10 1 0 0 0 0 16 14 1 0 0 0 0 17 15 1 0 0 0 0 11 17 1 0 0 0 0 7 6 1 0 0 0 0 M END > (S3729) S3729 > (S3729) 1-butoxy-4-cyclohex-1-en-1-ylbenzene > (S3729) - > (S3729) MI > (S3729) true $$$$ -ISIS- 07201111452D 11 11 0 0 0 0 0 0 0 0999 V2000 1.9611 -0.9416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9599 -1.7690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6747 -2.1819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -1.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3883 -0.9380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -0.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -3.0069 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1063 -2.1799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2451 -2.1809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5310 -1.7679 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1838 -2.1798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 1 2 2 0 0 0 0 3 7 1 0 0 0 0 3 4 2 0 0 0 0 4 8 1 0 0 0 0 2 9 1 0 0 0 0 4 5 1 0 0 0 0 9 10 1 0 0 0 0 2 3 1 0 0 0 0 10 11 1 0 0 0 0 M END > (S3745) S3745 > (S3745) 2-methyl-6-propylphenol > (S3745) 3520-52-3 > (S3745) MI > (S3745) true $$$$ -ISIS- 06091114552D 11 11 0 0 0 0 0 0 0 0999 V2000 3.5125 -3.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6542 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5083 -3.1708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -2.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -4.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2292 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5125 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 6 1 0 0 0 0 4 3 2 0 0 0 0 5 1 1 0 0 0 0 6 5 1 0 0 0 0 7 2 1 0 0 0 0 8 1 2 0 0 0 0 9 2 2 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 10 11 2 0 0 0 0 M END > (S3811) S3811 > (S3811) 1-(allyloxy)-2-methylbenzene > (S3811) 936-72-1 > (S3811) MI > (S3811) true $$$$ -ISIS- 12091012012D 11 11 0 0 0 0 0 0 0 0999 V2000 4.5417 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8292 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -5.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2583 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -5.2458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4000 -5.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.2583 -5.6625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9708 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1167 -5.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3958 -4.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 6 2 0 0 0 0 4 1 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 7 3 1 0 0 0 0 8 4 2 0 0 0 0 9 4 1 0 0 0 0 10 7 1 0 0 0 0 11 7 1 0 0 0 0 3 5 1 0 0 0 0 M END > (S3836) S3836 > (S3836) 1-ethynyl-4-(propan-2-yl)benzene > (S3836) 23152-99-0 > (S3836) MI > (S3836) true $$$$ -ISIS- 06091114552D 14 14 0 0 0 0 0 0 0 0999 V2000 3.7917 0.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 0.2833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -0.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 1.5208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2250 0.6958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 0.6875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7917 2.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9375 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6542 1.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 5 3 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 3 2 0 0 0 0 8 2 1 0 0 0 0 9 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 12 9 1 0 0 0 0 13 10 1 0 0 0 0 14 11 1 0 0 0 0 6 8 2 0 0 0 0 M END > (S3917) S3917 > (S3917) 3,4,5-TRIMETHOXYBENZONITRILE > (S3917) 1885-35-4 > (S3917) MI > (S3917) true $$$$ -ISIS- 06091114552D 10 10 0 0 0 0 0 0 0 0999 V2000 6.0333 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3250 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7458 -6.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -6.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -4.4667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0333 -7.7667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6083 -5.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -5.3000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 3 2 0 0 0 0 5 2 2 0 0 0 0 6 4 1 0 0 0 0 7 1 2 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 2 1 0 0 0 0 5 6 1 0 0 0 0 M END > (S3981) S3981 > (S3981) 2,6-Dichloro-1,4-benzoquinone > (S3981) 697-91-6 > (S3981) MI > (S3981) true $$$$ -ISIS- 06091114552D 10 10 0 0 0 0 0 0 0 0999 V2000 5.8083 -0.9500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0958 -1.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -1.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9583 -1.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -1.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6708 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 3 0 0 0 0 3 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 2 1 0 0 0 0 7 8 1 0 0 0 0 8 6 2 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 4 7 2 0 0 0 0 M END > (S4036) S4036 > (S4036) 3,4-DIMETHYLBENZONITRILE > (S4036) 22884-95-3 > (S4036) MI > (S4036) true $$$$ -ISIS- 06091114552D 10 10 0 0 0 0 0 0 0 0999 V2000 2.9667 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9667 -3.7917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3875 -2.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -4.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1042 -2.5542 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -4.2042 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -1.7250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -5.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 3 1 1 0 0 0 0 4 6 1 0 0 0 0 5 3 2 0 0 0 0 6 1 2 0 0 0 0 7 4 1 0 0 0 0 8 3 1 0 0 0 0 9 6 1 0 0 0 0 10 5 1 0 0 0 0 5 2 1 0 0 0 0 M END > (S4060) S4060 > (S4060) 2,5-DICHLOROHYDROQUINONE > (S4060) 824-69-1 > (S4060) MI > (S4060) true $$$$ -ISIS- 06091114552D 19 19 0 0 0 0 0 0 0 0999 V2000 3.5000 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -2.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -2.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2125 -4.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -3.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -2.4542 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.7875 -2.4625 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2125 -4.9375 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2042 -1.6292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8542 -3.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -2.8625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -1.6292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7875 -1.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 -2.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3667 -1.8750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -5.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 3 1 1 0 0 0 0 4 5 1 0 0 0 0 5 1 2 0 0 0 0 6 4 2 0 0 0 0 7 2 1 0 0 0 0 8 1 1 0 0 0 0 9 4 1 0 0 0 0 10 3 1 0 0 0 0 11 7 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 16 8 1 0 0 0 0 17 9 1 0 0 0 0 18 9 1 0 0 0 0 19 9 1 0 0 0 0 6 2 1 0 0 0 0 M END > (S4078) S4078 > (S4078) 2,4,6-TRI-TERT-BUTYLPHENOL > (S4078) 732-26-3 > (S4078) MI > (S4078) true $$$$ -ISIS- 06091114552D 6 5 0 0 0 0 0 0 0 0999 V2000 0.3750 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2000 0.0958 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4500 0.0958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6875 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1000 0.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 2 0 0 0 0 4 6 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 M END > (S4095) S4095 > (S4095) ALLYL ISOTHIOCYANATE > (S4095) 57-06-7 > (S4095) MI > (S4095) true $$$$ -ISIS- 06091114552D 15 15 0 0 0 0 0 0 0 0999 V2000 3.6417 -4.1000 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 3.6500 -4.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -3.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -5.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -3.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5917 -3.3875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -3.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3667 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9375 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6500 -6.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 2 2 0 0 0 0 7 3 1 0 0 0 0 8 4 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 6 1 0 0 0 0 14 5 2 0 0 0 0 15 13 2 0 0 0 0 14 15 1 0 0 0 0 M END > (S4096) S4096 > (S4096) N,N-DIBUTYLANILINE > (S4096) 613-29-6 > (S4096) MI > (S4096) true $$$$ -ISIS- 06091114552D 9 9 0 0 0 0 0 0 0 0999 V2000 4.7125 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -6.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -5.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 -3.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7125 -7.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -7.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 3 1 2 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 6 3 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 9 8 1 0 0 0 0 2 6 2 0 0 0 0 M END > (S4100) S4100 > (S4100) 4-METHOXYPHENOL > (S4100) 150-76-5 > (S4100) MI > (S4100) true $$$$