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Summary Geometry Related PDB entries

C70

Summary

Name:	2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
Formula:	C18 H18 Cl N5 O S
Formal charge:	0
Formula weight:	387.886 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[2,3-d]pyridazine-7-carboxamide
OpenEye OEToolkits	1.7.0	2-(4-chlorophenyl)-4-[[(3S)-piperidin-3-yl]amino]thieno[2,3-d]pyridazine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc4ccc(c2sc1c(nnc(c1c2)NC3CCCNC3)C(=O)N)cc4
SMILES_CANONICAL	CACTVS	3.370	NC(=O)c1nnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
SMILES	CACTVS	3.370	NC(=O)c1nnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc3c(s2)c(nnc3N[C@H]4CCCNC4)C(=O)N)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1cc(ccc1c2cc3c(s2)c(nnc3NC4CCCNC4)C(=O)N)Cl
InChI	InChI	1.03	InChI=1S/C18H18ClN5OS/c19-11-5-3-10(4-6-11)14-8-13-16(26-14)15(17(20)25)23-24-18(13)22-12-2-1-7-21-9-12/h3-6,8,12,21H,1-2,7,9H2,(H2,20,25)(H,22,24)/t12-/m0/s1
InChIKey	InChI	1.03	OIVCIDIQAWPEAZ-LBPRGKRZSA-N

227111

数据于2024-11-06公开中

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