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590

590
Name:	9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
Formula:	C20 H27 N11 O7 S2
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(N=[N+]=[N-])C5O
InChi:	InChI=1S/C20H27N11O7S2/c21-17-15-18(24-7-23-17)31(8-25-15)19-14(28-30-22)16(33)10(38-19)5-37-40(35,36)29-12(32)4-2-1-3-11-13-9(6-39-11)26-20(34)27-13/h7-11,13-14,16,19,33H,1-6H2,(H,29,32)(H2,21,23,24)(H2,26,27,34)/t9-,10+,11-,13-,14-,16+,19+/m0/s1
Definition date:	2015-02-04
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	9-[2-azido-2-deoxy-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine

594

594
Name:	9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine
Formula:	C20 H27 F N8 O7 S2
SMILES:	O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O
InChi:	InChI=1S/C20H27FN8O7S2/c21-13-16(31)10(36-19(13)29-8-25-15-17(22)23-7-24-18(15)29)5-35-38(33,34)28-12(30)4-2-1-3-11-14-9(6-37-11)26-20(32)27-14/h7-11,13-14,16,19,31H,1-6H2,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t9-,10+,11-,13-,14-,16+,19+/m0/s1
Definition date:	2015-02-04
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	9-[2-deoxy-2-fluoro-5-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)-beta-D-arabinofuranosyl]-9H-purin-6-amine

4S1

4S1
Name:	(1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol
Formula:	C20 H25 N5 O3 S
SMILES:	c1(nc(NCCC)ncc1c2sc3c(n2)cccc3)NC4C(O)C(O)C(C4)CO
InChi:	InChI=1S/C20H25N5O3S/c1-2-7-21-20-22-9-12(19-24-13-5-3-4-6-15(13)29-19)18(25-20)23-14-8-11(10-26)16(27)17(14)28/h3-6,9,11,14,16-17,26-28H,2,7-8,10H2,1H3,(H2,21,22,23,25)/t11-,14-,16-,17+/m1/s1
Definition date:	2015-05-17
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	(1R,2S,3R,5R)-3-{[5-(1,3-benzothiazol-2-yl)-2-(propylamino)pyrimidin-4-yl]amino}-5-(hydroxymethyl)cyclopentane-1,2-diol

4S2

4S2
Name:	5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one
Formula:	C20 H23 N5 O4 S
SMILES:	C=2(N=C(NC1CC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5C(C(O)C(CO)C5)O
InChi:	InChI=1S/C20H23N5O4S/c26-8-9-7-12(16(28)15(9)27)22-17-14(18(29)25-20(24-17)21-10-5-6-10)19-23-11-3-1-2-4-13(11)30-19/h1-4,9-10,12,15-16,26-28H,5-8H2,(H3,21,22,24,25,29)/t9-,12-,15-,16+/m1/s1
Definition date:	2015-05-17
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	5-(1,3-benzothiazol-2-yl)-2-(cyclopropylamino)-6-{[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]amino}pyrimidin-4(3H)-one

4S3

4S3
Name:	5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one
Formula:	C20 H24 N6 O2 S
SMILES:	C=2(N=C(N1CCOCC1)NC(C=2c3sc4c(n3)cccc4)=O)NC5CNCCC5
InChi:	InChI=1S/C20H24N6O2S/c27-18-16(19-23-14-5-1-2-6-15(14)29-19)17(22-13-4-3-7-21-12-13)24-20(25-18)26-8-10-28-11-9-26/h1-2,5-6,13,21H,3-4,7-12H2,(H2,22,24,25,27)/t13-/m1/s1
Definition date:	2015-05-17
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	5-(1,3-benzothiazol-2-yl)-2-(morpholin-4-yl)-6-[(3R)-piperidin-3-ylamino]pyrimidin-4(3H)-one

4Y0

4Y0
Name:	3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide
Formula:	C18 H17 N3 O3
SMILES:	O=C(Nc2nnc(c1ccccc1)c2)c3ccc(OC)c(OC)c3
InChi:	InChI=1S/C18H17N3O3/c1-23-15-9-8-13(10-16(15)24-2)18(22)19-17-11-14(20-21-17)12-6-4-3-5-7-12/h3-11H,1-2H3,(H2,19,20,21,22)
Definition date:	2013-08-12
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	3,4-dimethoxy-N-(5-phenyl-1H-pyrazol-3-yl)benzamide

522

522
Name:	Peroxidized Heme
Formula:	C34 H34 Fe N4 O6
SMILES:	O=C(O)CCC=2C1=CC8=N7[Fe]53N1C(C=2C)=CC4=N3C(C(=C4C)C(OO)C)=Cc6n5c(c(c6C)[C@H]=C)C=C7C(C)=C8CCC(=O)O
InChi:	InChI=1S/C34H36N4O6.Fe/c1-7-21-16(2)26-14-31-34(20(6)44-43)19(5)27(38-31)12-24-17(3)22(8-10-32(39)40)29(36-24)15-30-23(9-11-33(41)42)18(4)25(37-30)13-28(21)35-26
Definition date:	2015-07-15
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	{3,3'-[7-ethenyl-12-(1-hydroperoxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(2-)}iron

3SU

3SU
Name:	(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid
Formula:	C11 H8 Br N O2 S
SMILES:	O=C(O)C(S)=Cc2c1ccc(Br)cc1nc2
InChi:	InChI=1S/C11H8BrNO2S/c12-7-1-2-8-6(3-10(16)11(14)15)5-13-9(8)4-7/h1-5,13,16H,(H,14,15)/b10-3-
Definition date:	2014-10-21
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	(2Z)-3-(6-bromo-1H-indol-3-yl)-2-sulfanylprop-2-enoic acid

CX3

CX3
Name:	[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)
Formula:	C19 H22 N4 O2 Pt
SMILES:	O=C3c1c2c(ccc1)cccc2C(=O)N3CCC[N+]45[Pt](NCC4)NCC5
InChi:	InChI=1S/C19H22N4O2.Pt/c20-8-12-22(13-9-21)10-3-11-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
Definition date:	2014-11-21
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	[2-(3-{bis[2-(amino-kappaN)ethyl]amino-kappaN}propyl)-1H-benzo[de]isoquinoline-1,3(2H)-dionato(2-)]platinum(1+)

CX8

CX8
Name:	[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum
Formula:	C19 H21 N4 O2 Pt
SMILES:	O=C3c1c2c(ccc1)cccc2C(=O)N3CCCN5[Pt]4NCCN4CC5
InChi:	InChI=1S/C19H21N4O2.Pt/c20-8-10-22-12-11-21-9-3-13-23-18(24)15-6-1-4-14-5-2-7-16(17(14)15)19(23)25
Definition date:	2014-12-05
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	[2-{3-[(2-{[2-(amino-kappaN)ethyl]amino-kappaN}ethyl)amino-kappaN]propyl}-1H-benzo[de]isoquinoline-1,3(2H)-dionato(3-)]platinum

4KV

4KV
Name:	3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol
Formula:	C13 H18 Cl O3 Pt S3
SMILES:	CCSC(=S)C=C(O[Pt](Cl)[S](C)(C)O)c1cccc(O)c1
InChi:	InChI=1S/C11H12O2S2.C2H7OS.ClH.Pt/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8
Definition date:	2015-04-01
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	3-[2-chloranyl-2-[dimethyl(oxidanyl)-{4}-sulfanyl]-4-ethylsulfanyl-1-oxa-3{3}-thia-2{4}-platinacyclohexa-3,5-dien-6-yl]phenol

H8N

H8N
Name:	4-hydroxybenzonitrile
Formula:	C7 H5 N O
SMILES:	N#Cc1ccc(cc1)O
InChi:	InChI=1S/C7H5NO/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
Definition date:	2015-05-28
Last modified:	2015-08-28
Release date:	2015-09-02
Identifier:	4-hydroxybenzonitrile

WCE

WCE
Name:	3-CHLORO-BENZAMIDE
Formula:	C7 H6 Cl N O
SMILES:	O=C(c1cc(Cl)ccc1)N
InChi:	InChI=1S/C7H6ClNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
Definition date:	2015-01-27
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	3-chlorobenzamide

UET

UET
Name:	N-(BENZYLSULFONYL)-D-PHENYLALANYL-N-(4-CARBAMIMIDOYLBENZYL)GLYCINAMIDE
Formula:	C26 H29 N5 O4 S
SMILES:	O=S(=O)(NC(C(=O)NCC(=O)NCc1ccc(C(=[N@H])N)cc1)Cc2ccccc2)Cc3ccccc3
InChi:	InChI=1S/C26H29N5O4S/c27-25(28)22-13-11-20(12-14-22)16-29-24(32)17-30-26(33)23(15-19-7-3-1-4-8-19)31-36(34,35)18-21-9-5-2-6-10-21/h1-14,23,31H,15-18H2,(H3,27,28)(H,29,32)(H,30,33)/t23-/m1/s1
Definition date:	2015-01-27
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N-(benzylsulfonyl)-D-phenylalanyl-N-(4-carbamimidoylbenzyl)glycinamide

K9P

K9P
Name:	1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one
Formula:	C19 H23 N O2
SMILES:	CCCCCC(=O)N1C[CH](C)c2c1cc(O)c3ccccc23
InChi:	InChI=1S/C19H23NO2/c1-3-4-5-10-18(22)20-12-13(2)19-15-9-7-6-8-14(15)17(21)11-16(19)20/h6-9,11,13,21H,3-5,10,12H2,1-2H3/t13-/m1/s1
Definition date:	2015-08-11
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	1-[(1S)-1-methyl-5-oxidanyl-1,2-dihydrobenzo[e]indol-3-yl]hexan-1-one

N6L

N6L
Name:	D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide
Formula:	C21 H23 Cl2 N3 O2
SMILES:	O=C(NCc1cc(Cl)ccc1Cl)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H23Cl2N3O2/c22-16-8-9-17(23)15(12-16)13-25-20(27)19-7-4-10-26(19)21(28)18(24)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,18-19H,4,7,10-11,13,24H2,(H,25,27)/t18-,19+/m1/s1
Definition date:	2014-12-12
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	D-phenylalanyl-N-(2,5-dichlorobenzyl)-L-prolinamide

41Z

41Z
Name:	4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide
Formula:	C20 H21 N3 O
SMILES:	O=C(c1cccc2c(cc(nc12)C)NCc3c(cccc3C)C)N
InChi:	InChI=1S/C20H21N3O/c1-12-6-4-7-13(2)17(12)11-22-18-10-14(3)23-19-15(18)8-5-9-16(19)20(21)24/h4-10H,11H2,1-3H3,(H2,21,24)(H,22,23)
Definition date:	2015-01-17
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	4-[(2,6-dimethylbenzyl)amino]-2-methylquinoline-8-carboxamide

4SX

4SX
Name:	3,4-dihydroxybenzenesulfonic acid
Formula:	C6 H6 O5 S
SMILES:	O=S(c1cc(c(cc1)O)O)(O)=O
InChi:	InChI=1S/C6H6O5S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3,7-8H,(H,9,10,11)
Definition date:	2015-04-07
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	3,4-dihydroxybenzenesulfonic acid

50O

50O
Name:	N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Formula:	C20 H26 N6 O3
SMILES:	C(N(C1CC1)C2CC2)(c3n(c5c(c3)c4c(ncn4C)c(n5)NC)CC(CO)O)=O
InChi:	InChI=1S/C20H26N6O3/c1-21-18-16-17(24(2)10-22-16)14-7-15(25(19(14)23-18)8-13(28)9-27)20(29)26(11-3-4-11)12-5-6-12/h7,10-13,27-28H,3-6,8-9H2,1-2H3,(H,21,23)/t13-/m0/s1
Definition date:	2015-07-08
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N,N-dicyclopropyl-6-[(2S)-2,3-dihydroxypropyl]-1-methyl-4-(methylamino)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

50V

50V
Name:	N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Formula:	C23 H28 N8 O
SMILES:	n1(c4c(cc1C(=O)N(C2CC2)C3CC3)c6c(c(n4)Nc5cc(C)n(C)n5)ncn6C)CC
InChi:	InChI=1S/C23H28N8O/c1-5-30-17(23(32)31(14-6-7-14)15-8-9-15)11-16-20-19(24-12-28(20)3)21(26-22(16)30)25-18-10-13(2)29(4)27-18/h10-12,14-15H,5-9H2,1-4H3,(H,25,26,27)
Definition date:	2015-07-08
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N,N-dicyclopropyl-4-[(1,5-dimethyl-1H-pyrazol-3-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

50W

50W
Name:	N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Formula:	C23 H27 N7 O S
SMILES:	C(c4n(CC)c1c(c3c(c(n1)Nc2sc(c(n2)C)C)ncn3C)c4)(=O)N(C5CC5)C6CC6
InChi:	InChI=1S/C23H27N7OS/c1-5-29-17(22(31)30(14-6-7-14)15-8-9-15)10-16-19-18(24-11-28(19)4)20(26-21(16)29)27-23-25-12(2)13(3)32-23/h10-11,14-15H,5-9H2,1-4H3,(H,25,26,27)
Definition date:	2015-07-08
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N,N-dicyclopropyl-4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-ethyl-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

50Y

50Y
Name:	N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide
Formula:	C22 H30 N6 O2
SMILES:	CCn5c1c(c2c(c(n1)NCCCOC)ncn2C)cc5C(=O)N(C3CC3)C4CC4
InChi:	InChI=1S/C22H30N6O2/c1-4-27-17(22(29)28(14-6-7-14)15-8-9-15)12-16-19-18(24-13-26(19)2)20(25-21(16)27)23-10-5-11-30-3/h12-15H,4-11H2,1-3H3,(H,23,25)
Definition date:	2015-07-08
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N,N-dicyclopropyl-6-ethyl-4-[(3-methoxypropyl)amino]-1-methyl-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine-7-carboxamide

51W

51W
Name:	N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide
Formula:	C18 H24 I N7 O
SMILES:	N(c1ncc(c(NCCCN)n1)I)c3cc(NC(N2CCCC2)=O)ccc3
InChi:	InChI=1S/C18H24IN7O/c19-15-12-22-17(25-16(15)21-8-4-7-20)23-13-5-3-6-14(11-13)24-18(27)26-9-1-2-10-26/h3,5-6,11-12H,1-2,4,7-10,20H2,(H,24,27)(H2,21,22,23,25)
Definition date:	2015-07-13
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N-[3-({4-[(3-aminopropyl)amino]-5-iodopyrimidin-2-yl}amino)phenyl]pyrrolidine-1-carboxamide

38D

38D
Name:	N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide
Formula:	C14 H10 Cl2 N2 O3
SMILES:	Clc2cc(Cl)ccc2/C=N/NC(=O)c1ccc(O)c(O)c1
InChi:	InChI=1S/C14H10Cl2N2O3/c15-10-3-1-9(11(16)6-10)7-17-18-14(21)8-2-4-12(19)13(20)5-8/h1-7,19-20H,(H,18,21)/b17-7+
Definition date:	2014-07-03
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	N'-[(E)-(2,4-dichlorophenyl)methylidene]-3,4-dihydroxybenzohydrazide

E21

E21
Name:	21-hydroxy-oligomycin
Formula:	C45 H74 O12
SMILES:	CC1C3(OC2C(C1OC(=O)C=CC(C)C(O)C(C)C(=O)C(C(O)C(C)C(=O)C(C(O)C(CC=CC=CC(CC)C(O)C2)C)(C)O)C)C)OC(C(CC3)C)CC(C)O
InChi:	InChI=1S/C45H74O12/c1-12-33-17-15-13-14-16-26(4)42(52)44(11,54)43(53)31(9)40(51)30(8)39(50)29(7)38(49)25(3)18-19-37(48)55-41-28(6)36(23-34(33)47)57-45(32(41)10)21-20-24(2)35(56-45)22-27(5)46/h13-15,17-19,24-36,38,40-42,46-47,49,51-52,54H,12,16,20-23H2,1-11H3/b14-13+,17-15+,19-18+/t24-,25-,26+,27+,28+,29-,30-,31-,32-,33-,34+,35-,36-,38+,40+,41+,42-,44+,45+/m0/s1
Definition date:	2015-05-29
Last modified:	2015-08-21
Release date:	2015-08-26
Identifier:	(1R,4E,5'S,6S,6'S,7R,8S,10R,11R,12S,14R,15S,16R,18E,20E,22S,23R,25S,27R,28S,29R)-22-ethyl-7,11,14,15,23-pentahydroxy-6'-[(2R)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethyl-3',4',5',6'-tetrahydro-3H,9H,13H-spiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-pyran]-3,9,13-trione

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