DCCCyb
HIT212711008
sdf文件结构编辑类似物检索
HIT ID: HIT212711008
Cas No: 1236046-15-3
分子式: C22H29Cl2NO3S
分子量: 458.44
常用名: DCCCyb
氢键受体数 (HBA): 3
氢键供体数 (HBD): 1
LogP: 4.528398
IUPAC: 2,4-dichloro-N-{[(1s,4s)-4-cyclopropylmethanesulfonyl-1-(cyclopropylmethyl)cyclohexyl]methyl}benzamide
IUPAC: 2,4-dichloro-N-{[(1s,4s)-4-cyclopropylmethanesulfonyl-1-(cyclopropylmethyl)cyclohexyl]methyl}benzamide
SMILES: Clc1ccc(C(=O)NC[C@]2(CC3CC3)CC[C@@H](CC2)S(=O)(=O)CC2CC2)c(Cl)c1 |wU:9.8,16.20,wD:9.9,(5.83,3.94,;5.3,2.49,;3.79,2.23,;3.26,.78,;4.25,-.4,;3.72,-1.85,;2.21,-2.11,;4.71,-3.03,;4.19,-4.47,;5.18,-5.65,;3.84,-6.42,;3.84,-7.96,;4.61,-9.3,;3.07,-9.3,;5.7,-7.1,;7.22,-7.37,;8.21,-6.19,;7.68,-4.74,;6.17,-4.47,;9.73,-6.46,;9.46,-7.97,;9.99,-4.94,;11.24,-6.72,;11.77,-8.17,;12.95,-9.16,;11.5,-9.69,;5.77,-.13,;6.76,-1.31,;6.29,1.32,)|
SMILES: Clc1ccc(C(=O)NC[C@]2(CC3CC3)CC[C@@H](CC2)S(=O)(=O)CC2CC2)c(Cl)c1 |wU:9.8,16.20,wD:9.9,(5.83,3.94,;5.3,2.49,;3.79,2.23,;3.26,.78,;4.25,-.4,;3.72,-1.85,;2.21,-2.11,;4.71,-3.03,;4.19,-4.47,;5.18,-5.65,;3.84,-6.42,;3.84,-7.96,;4.61,-9.3,;3.07,-9.3,;5.7,-7.1,;7.22,-7.37,;8.21,-6.19,;7.68,-4.74,;6.17,-4.47,;9.73,-6.46,;9.46,-7.97,;9.99,-4.94,;11.24,-6.72,;11.77,-8.17,;12.95,-9.16,;11.5,-9.69,;5.77,-.13,;6.76,-1.31,;6.29,1.32,)|
InChI key: PSIMLOLEQCVVJV-CXGRPWHSSA-N
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