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583
583
Name:4,4'-(1H-pyrazole-3,4-diyl)diphenol
Formula:C15 H12 N2 O2
SMILES:c1(c(nnc1)c2ccc(O)cc2)c3ccc(O)cc3
InChi:InChI=1S/C15H12N2O2/c18-12-5-1-10(2-6-12)14-9-16-17-15(14)11-3-7-13(19)8-4-11/h1-9,18-19H,(H,16,17)
Definition date:2015-08-19
Last modified:2015-08-28
Release date:2015-09-02
Identifier:4,4'-(1H-pyrazole-3,4-diyl)diphenol
584
584
Name:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
Formula:C19 H23 F2 N5 O2
SMILES:c2(Nc1cc(F)c(O)c(c1)F)ncc3c(n2)N(CCC(C)C)C(C(=O)N3C)C
InChi:InChI=1S/C19H23F2N5O2/c1-10(2)5-6-26-11(3)18(28)25(4)15-9-22-19(24-17(15)26)23-12-7-13(20)16(27)14(21)8-12/h7-11,27H,5-6H2,1-4H3,(H,22,23,24)/t11-/m1/s1
Definition date:2015-08-19
Last modified:2015-08-28
Release date:2015-09-02
Identifier:(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-5,7-dimethyl-8-(3-methylbutyl)-7,8-dihydropteridin-6(5H)-one
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
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
44K
44K
Name:N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C21 H31 N9 O4 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CCC(n3c4ncnc(N)c4nc3)C5
InChi:InChI=1S/C21H31N9O4S2/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32)/t12-,13+,14+,15+,17+/m1/s1
Definition date:2015-02-04
Last modified:2015-08-28
Release date:2015-09-02
Identifier:N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
44L
44L
Name:2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Formula:C20 H28 F N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(F)C5O
InChi:InChI=1S/C20H28FN9O6S2/c21-13-16(32)10(36-19(13)30-8-25-15-17(22)23-7-24-18(15)30)5-26-38(34,35)29-12(31)4-2-1-3-11-14-9(6-37-11)27-20(33)28-14/h7-11,13-14,16,19,26,32H,1-6H2,(H,29,31)(H2,22,23,24)(H2,27,28,33)/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:2',5'-dideoxy-2'-fluoro-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
44N
44N
Name:2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
Formula:C21 H30 N8 O8 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)C(O)(C)C5O
InChi:InChI=1S/C21H30N8O8S2/c1-21(33)16(31)11(37-19(21)29-9-25-15-17(22)23-8-24-18(15)29)6-36-39(34,35)28-13(30)5-3-2-4-12-14-10(7-38-12)26-20(32)27-14/h8-12,14,16,19,31,33H,2-7H2,1H3,(H,28,30)(H2,22,23,24)(H2,26,27,32)/t10-,11+,12-,14-,16+,19+,21+/m0/s1
Definition date:2015-02-04
Last modified:2015-08-28
Release date:2015-09-02
Identifier:2'-C-methyl-5'-O-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)adenosine
44O
44O
Name:[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
Formula:C20 H29 N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)OCC5OC(n3c4ncnc(N)c4nc3)CNC5
InChi:InChI=1S/C20H29N9O6S2/c21-18-17-19(24-9-23-18)29(10-25-17)15-6-22-5-11(35-15)7-34-37(32,33)28-14(30)4-2-1-3-13-16-12(8-36-13)26-20(31)27-16/h9-13,15-16,22H,1-8H2,(H,28,30)(H2,21,23,24)(H2,26,27,31)/t11-,12-,13-,15+,16-/m0/s1
Definition date:2015-02-04
Last modified:2015-08-28
Release date:2015-09-02
Identifier:[(2S,6R)-6-(6-amino-9H-purin-9-yl)morpholin-2-yl]methyl {5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamate
44Q
44Q
Name:3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
Formula:C20 H29 N9 O6 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5OC(n3c4ncnc(N)c4nc3)C(O)C5
InChi:InChI=1S/C20H29N9O6S2/c21-17-16-18(23-8-22-17)29(9-24-16)19-12(30)5-10(35-19)6-25-37(33,34)28-14(31)4-2-1-3-13-15-11(7-36-13)26-20(32)27-15/h8-13,15,19,25,30H,1-7H2,(H,28,31)(H2,21,22,23)(H2,26,27,32)/t10-,11-,12+,13-,15-,19+/m0/s1
Definition date:2015-02-04
Last modified:2015-08-28
Release date:2015-09-02
Identifier:3',5'-dideoxy-5'-[({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}sulfamoyl)amino]adenosine
44R
44R
Name:N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:C18 H27 N9 O5 S2
SMILES:O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCCOCn3c4ncnc(N)c4nc3
InChi:InChI=1S/C18H27N9O5S2/c19-16-15-17(21-8-20-16)27(9-22-15)10-32-6-5-23-34(30,31)26-13(28)4-2-1-3-12-14-11(7-33-12)24-18(29)25-14/h8-9,11-12,14,23H,1-7,10H2,(H,26,28)(H2,19,20,21)(H2,24,25,29)/t11-,12-,14-/m0/s1
Definition date:2015-02-04
Last modified:2015-08-28
Release date:2015-09-02
Identifier:N-({2-[(6-amino-9H-purin-9-yl)methoxy]ethyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
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
563
563
Name:N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
Formula:C22 H26 N8 O2
SMILES:c2(cc(Nc1cc(nn1)C)nc(n2)Oc3ccc(cc3)NC(=O)C=C)N4CCN(CC4)C
InChi:InChI=1S/C22H26N8O2/c1-4-21(31)23-16-5-7-17(8-6-16)32-22-25-18(24-19-13-15(2)27-28-19)14-20(26-22)30-11-9-29(3)10-12-30/h4-8,13-14H,1,9-12H2,2-3H3,(H,23,31)(H2,24,25,26,27,28)
Definition date:2015-08-03
Last modified:2015-08-28
Release date:2015-09-02
Identifier:N-[4-({4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}oxy)phenyl]prop-2-enamide
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
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
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
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
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
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
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

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