IBQ

概要

化合物名

プログラム	バージョン	表記
ACDLabs	12.01	(1R,2S)-4-(dimethylamino)-1-(6-iodo-2-methoxyquinolin-3-yl)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
OpenEye OEToolkits	1.7.6	(1R,2S)-4-(dimethylamino)-1-(6-iodanyl-2-methoxy-quinolin-3-yl)-2-naphthalen-1-yl-1-phenyl-butan-2-ol

種別	プログラム	バージョン	表記
SMILES	ACDLabs	12.01	Ic1ccc2nc(OC)c(cc2c1)C(c3ccccc3)C(O)(c5c4ccccc4ccc5)CCN(C)C
InChI	InChI	1.03	InChI=1S/C32H31IN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
InChIKey	InChI	1.03	UXPXAEJHNFTCFD-XLJNKUFUSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1nc2ccc(I)cc2cc1[C@@H](c3ccccc3)[C@@](O)(CCN(C)C)c4cccc5ccccc45
SMILES	CACTVS	3.385	COc1nc2ccc(I)cc2cc1[CH](c3ccccc3)[C](O)(CCN(C)C)c4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CN(C)CC[C@@](c1cccc2c1cccc2)([C@H](c3ccccc3)c4cc5cc(ccc5nc4OC)I)O
SMILES	OpenEye OEToolkits	1.7.6	CN(C)CCC(c1cccc2c1cccc2)(C(c3ccccc3)c4cc5cc(ccc5nc4OC)I)O