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Summary Geometry Related PDB entries

R0G

Summary

Name:	4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
Formula:	C21 H23 N3 O
Formal charge:	0
Formula weight:	333.427 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
OpenEye OEToolkits	2.0.7	4-[[(1~{R},2~{R})-2-[(3~{R})-3-azanylpiperidin-1-yl]-2,3-dihydro-1~{H}-inden-1-yl]oxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
InChI	InChI	1.03	InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1
InChIKey	InChI	1.03	IVKKIBLLVHIRDV-DUXKGJEZSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1CCCN(C1)[C@@H]2Cc3ccccc3[C@H]2Oc4ccc(cc4)C#N
SMILES	CACTVS	3.385	N[CH]1CCCN(C1)[CH]2Cc3ccccc3[CH]2Oc4ccc(cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)C[C@H]([C@@H]2Oc3ccc(cc3)C#N)N4CCC[C@H](C4)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CC(C2Oc3ccc(cc3)C#N)N4CCCC(C4)N

227344

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