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4L1

4L1
Name:	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
Formula:	C24 H23 N7
SMILES:	C1N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(n5)c6ncccc6
InChi:	InChI=1S/C24H23N7/c1-30-10-12-31(13-11-30)17-6-8-19-22(15-17)28-23(26-19)16-5-7-18-21(14-16)29-24(27-18)20-4-2-3-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
Definition date:	2015-04-02
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole

4LB

4LB
Name:	trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
Formula:	C16 H20 Cl N O4
SMILES:	c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
InChi:	InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
Definition date:	2015-04-09
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid

4Q7

4Q7
Name:	2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C25 H22 O7 S
SMILES:	c1(ccc(O)cc1)C2=C(C3OC2C(C3)S(=O)(Oc4c(cccc4)OC)=O)c5ccc(O)cc5
InChi:	InChI=1S/C25H22O7S/c1-30-19-4-2-3-5-20(19)32-33(28,29)22-14-21-23(15-6-10-17(26)11-7-15)24(25(22)31-21)16-8-12-18(27)13-9-16/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
Definition date:	2015-05-07
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-methoxyphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

4Q9

4Q9
Name:	2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
Formula:	C25 H22 O6 S
SMILES:	O=S(C3C4C(c1ccc(O)cc1)=C(c2ccc(O)cc2)C(C3)O4)(Oc5ccccc5C)=O
InChi:	InChI=1S/C25H22O6S/c1-15-4-2-3-5-20(15)31-32(28,29)22-14-21-23(16-6-10-18(26)11-7-16)24(25(22)30-21)17-8-12-19(27)13-9-17/h2-13,21-22,25-27H,14H2,1H3/t21-,22+,25+/m0/s1
Definition date:	2015-05-08
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-methylphenyl (1S,2R,4S)-5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate

4QX

4QX
Name:	3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
Formula:	C12 H15 Cl N6 O
SMILES:	C(C)(C)NC(n2c(Nc1ccc(cc1)Cl)nc(N)n2)=O
InChi:	InChI=1S/C12H15ClN6O/c1-7(2)15-12(20)19-11(17-10(14)18-19)16-9-5-3-8(13)4-6-9/h3-7H,1-2H3,(H,15,20)(H3,14,16,17,18)
Definition date:	2015-05-13
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-amino-5-[(4-chlorophenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide

4QZ

4QZ
Name:	3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide
Formula:	C17 H17 Cl N6 O
SMILES:	C(c1ccccc1)(C)NC(n2c(nc(N)n2)Nc3ccc(cc3)Cl)=O
InChi:	InChI=1S/C17H17ClN6O/c1-11(12-5-3-2-4-6-12)20-17(25)24-16(22-15(19)23-24)21-14-9-7-13(18)8-10-14/h2-11H,1H3,(H,20,25)(H3,19,21,22,23)/t11-/m0/s1
Definition date:	2015-05-13
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-amino-5-[(4-chlorophenyl)amino]-N-[(1S)-1-phenylethyl]-1H-1,2,4-triazole-1-carboxamide

4R0

4R0
Name:	3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide
Formula:	C13 H17 Cl N6 O
SMILES:	c2(cc(Nc1nc(nn1C(NC(C)C)=O)N)ccc2Cl)C
InChi:	InChI=1S/C13H17ClN6O/c1-7(2)16-13(21)20-12(18-11(15)19-20)17-9-4-5-10(14)8(3)6-9/h4-7H,1-3H3,(H,16,21)(H3,15,17,18,19)
Definition date:	2015-05-13
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-amino-5-[(4-chloro-3-methylphenyl)amino]-N-(propan-2-yl)-1H-1,2,4-triazole-1-carboxamide

4R5

4R5
Name:	1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea
Formula:	C17 H13 F2 N3 O2 S
SMILES:	c1(cncs1)NC(=O)Nc2c(cc(cc2F)c3cccc(c3)OC)F
InChi:	InChI=1S/C17H13F2N3O2S/c1-24-12-4-2-3-10(5-12)11-6-13(18)16(14(19)7-11)22-17(23)21-15-8-20-9-25-15/h2-9H,1H3,(H2,21,22,23)
Definition date:	2015-05-14
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	1-(3,5-difluoro-3'-methoxybiphenyl-4-yl)-3-(1,3-thiazol-5-yl)urea

4RC

4RC
Name:	N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C18 H19 Cl2 F N6
SMILES:	c1c(nc2c(c1)nc(n2)NCCCNC4CCNc3c(cc(Cl)cc34)Cl)F
InChi:	InChI=1S/C18H19Cl2FN6/c19-10-8-11-13(4-7-23-16(11)12(20)9-10)22-5-1-6-24-18-25-14-2-3-15(21)26-17(14)27-18/h2-3,8-9,13,22-23H,1,4-7H2,(H2,24,25,26,27)/t13-/m1/s1
Definition date:	2015-05-14
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-[(4R)-6,8-dichloro-1,2,3,4-tetrahydroquinolin-4-yl]-N'-(5-fluoro-3H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

4RD

4RD
Name:	N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C18 H18 Cl2 F N5 O
SMILES:	c2cc1nc(nc1nc2F)NCCCNC3CCOc4c3cc(Cl)cc4Cl
InChi:	InChI=1S/C18H18Cl2FN5O/c19-10-8-11-13(4-7-27-16(11)12(20)9-10)22-5-1-6-23-18-24-14-2-3-15(21)25-17(14)26-18/h2-3,8-9,13,22H,1,4-7H2,(H2,23,24,25,26)/t13-/m1/s1
Definition date:	2015-05-14
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-[(4R)-6,8-dichloro-3,4-dihydro-2H-chromen-4-yl]-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

4RN

4RN
Name:	(2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine
Formula:	C17 H19 Cl2 N5
SMILES:	C(CNc2nc1c(nccc1)n2)(CNCc3cc(cc(c3)Cl)Cl)C
InChi:	InChI=1S/C17H19Cl2N5/c1-11(8-20-10-12-5-13(18)7-14(19)6-12)9-22-17-23-15-3-2-4-21-16(15)24-17/h2-7,11,20H,8-10H2,1H3,(H2,21,22,23,24)/t11-/m0/s1
Definition date:	2015-05-15
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(2S)-N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)-2-methylpropane-1,3-diamine

4RO

4RO
Name:	N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H15 Cl2 F2 N5
SMILES:	c3c(CNCC(CNc2nc1c(nccc1)n2)(F)F)cc(Cl)cc3Cl
InChi:	InChI=1S/C16H15Cl2F2N5/c17-11-4-10(5-12(18)6-11)7-21-8-16(19,20)9-23-15-24-13-2-1-3-22-14(13)25-15/h1-6,21H,7-9H2,(H2,22,23,24,25)
Definition date:	2015-05-15
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-(3,5-dichlorobenzyl)-2,2-difluoro-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

4RP

4RP
Name:	N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H17 Cl2 N5
SMILES:	c3c(Cl)cc(CNCCCNc1nc2c(n1)nccc2)cc3Cl
InChi:	InChI=1S/C16H17Cl2N5/c17-12-7-11(8-13(18)9-12)10-19-4-2-6-21-16-22-14-3-1-5-20-15(14)23-16/h1,3,5,7-9,19H,2,4,6,10H2,(H2,20,21,22,23)
Definition date:	2015-05-15
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-(3,5-dichlorobenzyl)-N'-(1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

4RQ

4RQ
Name:	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula:	C16 H16 Cl2 F N5
SMILES:	N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
InChi:	InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
Definition date:	2015-05-15
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

5LE

5LE
Name:	(2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid
Formula:	C8 H15 N5 O2
SMILES:	NCCCn1cc(C[CH](N)C(O)=O)nn1
InChi:	InChI=1S/C8H15N5O2/c9-2-1-3-13-5-6(11-12-13)4-7(10)8(14)15/h5,7H,1-4,9-10H2,(H,14,15)/t7-/m0/s1
Definition date:	2015-10-20
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(2~{S})-2-azanyl-3-[1-(3-azanylpropyl)-1,2,3-triazol-4-yl]propanoic acid

5LF

5LF
Name:	(2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid
Formula:	C11 H21 N5 O2
SMILES:	NCCCCCCn1cc(C[CH](N)C(O)=O)nn1
InChi:	InChI=1S/C11H21N5O2/c12-5-3-1-2-4-6-16-8-9(14-15-16)7-10(13)11(17)18/h8,10H,1-7,12-13H2,(H,17,18)/t10-/m0/s1
Definition date:	2015-10-19
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(2~{S})-2-azanyl-3-[1-(6-azanylhexyl)-1,2,3-triazol-4-yl]propanoic acid

5LG

5LG
Name:	(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate
Formula:	C26 H37 N7 O6
SMILES:	CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
InChi:	InChI=1S/C26H37N7O6/c1-17(2)12-21-24(36)28-19(15-34)8-9-23(35)27-10-11-33-14-20(31-32-33)13-22(25(37)29-21)30-26(38)39-16-18-6-4-3-5-7-18/h3-7,14,17,19,21-22,34H,8-13,15-16H2,1-2H3,(H,27,35)(H,28,36)(H,29,37)(H,30,38)/t19-,21-,22-/m0/s1
Definition date:	2015-10-20
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(8~{S},11~{S},14~{S})-8-(hydroxymethyl)-11-(2-methylpropyl)-5,10,13-tris(oxidanylidene)-1,4,9,12,17,18-hexazabicyclo[14.2.1]nonadeca-16(19),17-dien-14-yl]carbamate

5LH

5LH
Name:	(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate
Formula:	C27 H39 N7 O6
SMILES:	CC(C)C[CH]1NC(=O)[CH](Cc2cn(CCCNC(=O)CC[CH](CO)NC1=O)nn2)NC(=O)OCc3ccccc3
InChi:	InChI=1S/C27H39N7O6/c1-18(2)13-22-25(37)29-20(16-35)9-10-24(36)28-11-6-12-34-15-21(32-33-34)14-23(26(38)30-22)31-27(39)40-17-19-7-4-3-5-8-19/h3-5,7-8,15,18,20,22-23,35H,6,9-14,16-17H2,1-2H3,(H,28,36)(H,29,37)(H,30,38)(H,31,39)/t20-,22-,23-/m0/s1
Definition date:	2015-10-20
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(9~{S},12~{S},15~{S})-9-(hydroxymethyl)-12-(2-methylpropyl)-6,11,14-tris(oxidanylidene)-1,5,10,13,18,19-hexazabicyclo[15.2.1]icosa-17(20),18-dien-15-yl]carbamate

5LJ

5LJ
Name:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate
Formula:	C33 H49 N7 O6
SMILES:	OC[CH]1CCC(=O)NCCCCCCn2cc(C[CH](NC(=O)OCc3ccccc3)C(=O)N[CH](CC4CCCCC4)C(=O)N1)nn2
InChi:	InChI=1S/C33H49N7O6/c41-22-26-15-16-30(42)34-17-9-1-2-10-18-40-21-27(38-39-40)20-29(37-33(45)46-23-25-13-7-4-8-14-25)32(44)36-28(31(43)35-26)19-24-11-5-3-6-12-24/h4,7-8,13-14,21,24,26,28-29,41H,1-3,5-6,9-12,15-20,22-23H2,(H,34,42)(H,35,43)(H,36,44)(H,37,45)/t26-,28-,29-/m0/s1
Definition date:	2015-10-19
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	(phenylmethyl) ~{N}-[(12~{S},15~{S},18~{S})-15-(cyclohexylmethyl)-12-(hydroxymethyl)-9,14,17-tris(oxidanylidene)-1,8,13,16,21,22-hexazabicyclo[18.2.1]tricosa-20(23),21-dien-18-yl]carbamate

5OR

5OR
Name:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol
Formula:	C13 H9 I N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2I
InChi:	InChI=1S/C13H9IN2O2/c14-13-12(8-1-3-9(17)4-2-8)15-11-6-5-10(18)7-16(11)13/h1-7,17-18H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-iodanyl-imidazo[1,2-a]pyridin-6-ol

5OS

5OS
Name:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol
Formula:	C16 H10 Cl2 O3
SMILES:	Oc1ccc(c(Cl)c1)c2cocc2c3ccc(O)cc3Cl
InChi:	InChI=1S/C16H10Cl2O3/c17-15-5-9(19)1-3-11(15)13-7-21-8-14(13)12-4-2-10(20)6-16(12)18/h1-8,19-20H
Definition date:	2015-10-30
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	3-chloranyl-4-[4-(2-chloranyl-4-oxidanyl-phenyl)furan-3-yl]phenol

5P1

5P1
Name:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol
Formula:	C14 H9 F3 N2 O2
SMILES:	Oc1ccc(cc1)c2nc3ccc(O)cn3c2C(F)(F)F
InChi:	InChI=1S/C14H9F3N2O2/c15-14(16,17)13-12(8-1-3-9(20)4-2-8)18-11-6-5-10(21)7-19(11)13/h1-7,20-21H
Definition date:	2015-11-03
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-(4-hydroxyphenyl)-3-(trifluoromethyl)imidazo[1,2-a]pyridin-6-ol

5QO

5QO
Name:	macrocyclic quinoxaline-pyrrolodihydropiperidinone
Formula:	C21 H21 N5 O
SMILES:	C[CH]1Nc2nc3c(cccc3c4[nH]c5[CH](CNC(=O)c5c4)CC=C1)nc2C
InChi:	InChI=1S/C21H21N5O/c1-11-5-3-6-13-10-22-21(27)15-9-17(25-18(13)15)14-7-4-8-16-19(14)26-20(23-11)12(2)24-16/h3-5,7-9,11,13,25H,6,10H2,1-2H3,(H,22,27)(H,23,26)/b5-3-/t11-,13+/m1/s1
Definition date:	2015-11-10
Last modified:	2016-04-29
Release date:	2016-05-04

5RU

5RU
Name:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one
Formula:	C12 H10 F N5 O S
SMILES:	NC1=Nc2[nH]c(SCc3ccccc3F)nc2C(=O)N1
InChi:	InChI=1S/C12H10FN5OS/c13-7-4-2-1-3-6(7)5-20-12-15-8-9(17-12)16-11(14)18-10(8)19/h1-4H,5H2,(H4,14,15,16,17,18,19)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-azanyl-8-[(2-fluorophenyl)methylsulfanyl]-1,9-dihydropurin-6-one

5RV

5RV
Name:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile
Formula:	C13 H10 N6 O S
SMILES:	NC1=NC(=O)c2nc([nH]c2N1)SCc3ccccc3C#N
InChi:	InChI=1S/C13H10N6OS/c14-5-7-3-1-2-4-8(7)6-21-13-16-9-10(18-13)17-12(15)19-11(9)20/h1-4H,6H2,(H4,15,16,17,18,19,20)
Definition date:	2015-11-18
Last modified:	2016-04-29
Release date:	2016-05-04
Identifier:	2-[(2-azanyl-6-oxidanylidene-3,9-dihydropurin-8-yl)sulfanylmethyl]benzenecarbonitrile

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