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NRD
NRD
Name:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
Formula:C6 H17 N O7 P2
SMILES:NCCCCCC(O)([P](O)(O)=O)[P](O)(O)=O
InChi:InChI=1S/C6H17NO7P2/c7-5-3-1-2-4-6(8,15(9,10)11)16(12,13)14/h8H,1-5,7H2,(H2,9,10,11)(H2,12,13,14)
Definition date:2015-11-16
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
BQR
BQR
Name:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
Formula:C19 H20 N4 O3
SMILES:N(c3nc2cc(c1cc(c(OC)cc1)OC)ccc2nc3)CC(=O)NC
InChi:InChI=1S/C19H20N4O3/c1-20-19(24)11-22-18-10-21-14-6-4-12(8-15(14)23-18)13-5-7-16(25-2)17(9-13)26-3/h4-10H,11H2,1-3H3,(H,20,24)(H,22,23)
Definition date:2015-06-19
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N~2~-[7-(3,4-dimethoxyphenyl)quinoxalin-2-yl]-N-methylglycinamide
BX4
BX4
Name:3'-aminobiphenyl-4-sulfonamide
Formula:C12 H12 N2 O2 S
SMILES:S(=O)(N)(=O)c1ccc(cc1)c2cccc(c2)N
InChi:InChI=1S/C12H12N2O2S/c13-11-3-1-2-10(8-11)9-4-6-12(7-5-9)17(14,15)16/h1-8H,13H2,(H2,14,15,16)
Definition date:2015-10-01
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3'-aminobiphenyl-4-sulfonamide
E6U
E6U
Name:N-[(1S)-1-benzyl-2-(3-guanidinopropylamino)-2-oxo-ethyl]-4-hydroxy-2-oxo-1H-quinoline-6-carboxamide
Formula:C23 H26 N6 O4
SMILES:O=C(NCCCNC(=[N@H])N)C(NC(=O)c2ccc1c(C(O)=CC(=O)N1)c2)Cc3ccccc3
InChi:InChI=1S/C23H26N6O4/c24-23(25)27-10-4-9-26-22(33)18(11-14-5-2-1-3-6-14)29-21(32)15-7-8-17-16(12-15)19(30)13-20(31)28-17/h1-3,5-8,12-13,18H,4,9-11H2,(H,26,33)(H,29,32)(H4,24,25,27)(H2,28,30,31)/t18-/m0/s1
Definition date:2014-11-24
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-{(2S)-1-[(3-carbamimidamidopropyl)amino]-1-oxo-3-phenylpropan-2-yl}-4-hydroxy-2-oxo-1,2-dihydroquinoline-6-carboxamide
G51
G51
Name:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C24 H23 F3 N4 O3
SMILES:O=C(c1c2n(nc1)C(CC(N2)c3ccc(cc3)CC)C(F)(F)F)NCc4cc5c(cc4)OCO5
InChi:InChI=1S/C24H23F3N4O3/c1-2-14-3-6-16(7-4-14)18-10-21(24(25,26)27)31-22(30-18)17(12-29-31)23(32)28-11-15-5-8-19-20(9-15)34-13-33-19/h3-9,12,18,21,30H,2,10-11,13H2,1H3,(H,28,32)/t18-,21+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-N-(1,3-benzodioxol-5-ylmethyl)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G59
G59
Name:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Formula:C23 H25 F N4 O
SMILES:O=C(c3c1n(C(CC(N1)c2ccc(cc2)CC)C)nc3)NCc4ccc(cc4)F
InChi:InChI=1S/C23H25FN4O/c1-3-16-4-8-18(9-5-16)21-12-15(2)28-22(27-21)20(14-26-28)23(29)25-13-17-6-10-19(24)11-7-17/h4-11,14-15,21,27H,3,12-13H2,1-2H3,(H,25,29)/t15-,21-/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7R)-5-(4-ethylphenyl)-N-(4-fluorobenzyl)-7-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
G7A
G7A
Name:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Formula:C16 H16 F3 N3 O2
SMILES:O=C(O)c1cnn3c1NC(c2ccc(CC)cc2)CC3C(F)(F)F
InChi:InChI=1S/C16H16F3N3O2/c1-2-9-3-5-10(6-4-9)12-7-13(16(17,18)19)22-14(21-12)11(8-20-22)15(23)24/h3-6,8,12-13,21H,2,7H2,1H3,(H,23,24)/t12-,13+/m1/s1
Definition date:2015-09-20
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(5R,7S)-5-(4-ethylphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
HHD
HHD
Name:(3S)-3-HYDROXYHEPTANEDIOIC ACID
Formula:C7 H12 O5
SMILES:O=C(O)CC(O)CCCC(=O)O
InChi:InChI=1S/C7H12O5/c8-5(4-7(11)12)2-1-3-6(9)10/h5,8H,1-4H2,(H,9,10)(H,11,12)/t5-/m0/s1
Definition date:2014-10-22
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(3S)-3-hydroxyheptanedioic acid
3RT
3RT
Name:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
Formula:C24 H29 N7 O2
SMILES:n6c(NC1CCOCC1)c5ccc(Nc2nc3cccc(n3n2)CC4CCOCC4)cc5n6
InChi:InChI=1S/C24H29N7O2/c1-2-19(14-16-6-10-32-11-7-16)31-22(3-1)27-24(30-31)26-18-4-5-20-21(15-18)28-29-23(20)25-17-8-12-33-13-9-17/h1-5,15-17H,6-14H2,(H,26,30)(H2,25,28,29)
Definition date:2014-10-15
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N~3~-(tetrahydro-2H-pyran-4-yl)-N~6~-[5-(tetrahydro-2H-pyran-4-ylmethyl)[1,2,4]triazolo[1,5-a]pyridin-2-yl]-1H-indazole-3,6-diamine
3Y8
3Y8
Name:3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
Formula:C45 H60 N4 O16
SMILES:CC1=C2N[C](C)([CH]3N[CH](CC4=N[C](C)(CC5=N[CH]1[C](C)(CC(O)=O)[CH]5CCC(O)=O)C(=C4CCC(O)=O)CC(O)=O)[C](C)(C=CC(O)=O)[CH]3CC(O)=O)[C](C)(CC(O)=O)[CH]2CCC(O)=O
InChi:InChI=1S/C45H60N4O16/c1-21-38-24(9-12-32(54)55)43(4,20-37(64)65)45(6,49-38)40-26(16-35(60)61)41(2,14-13-33(56)57)29(47-40)17-27-22(7-10-30(50)51)25(15-34(58)59)44(5,48-27)18-28-23(8-11-31(52)53)42(3,19-36(62)63)39(21)46-28/h13-14,23-24,26,29,39-40,47,49H,7-12,15-20H2,1-6H3,(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b14-13+,38-21-/t23-,24-,26+,29+,39-,40-,41-,42+,43+,44+,45+/m1/s1
Definition date:2014-12-10
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3-[(1R,2S,3S,7S,11S,16S,17R,18R,19R)-2,7,12,18-tetrakis(2-hydroxy-2-oxoethyl)-3,13-bis(3-hydroxy-3-oxopropyl)-1,2,5,7,11,17-hexamethyl-17-(3-oxidanyl-3-oxidanylidene-prop-1-enyl)-3,6,8,10,15,16,18,19,21,24-decahydrocorrin-8-yl]propanoic acid
41E
41E
Name:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
Formula:C22 H26 N2 O4 S
SMILES:O=C(c3sc(C(=O)N2CCC(CCC(=O)Nc1cccc(OC)c1)CC2)cc3)C
InChi:InChI=1S/C22H26N2O4S/c1-15(25)19-7-8-20(29-19)22(27)24-12-10-16(11-13-24)6-9-21(26)23-17-4-3-5-18(14-17)28-2/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,23,26)
Definition date:2015-01-09
Last modified:2016-01-15
Release date:2016-01-20
Identifier:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
41F
41F
Name:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
Formula:C17 H17 N5 O S
SMILES:O=C(N2CCN(c1ccccc1)CC2)Nc3cc4nnsc4cc3
InChi:InChI=1S/C17H17N5OS/c23-17(18-13-6-7-16-15(12-13)19-20-24-16)22-10-8-21(9-11-22)14-4-2-1-3-5-14/h1-7,12H,8-11H2,(H,18,23)
Definition date:2015-01-09
Last modified:2016-01-15
Release date:2016-01-20
Identifier:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
41N
41N
Name:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
Formula:C20 H20 N2 O4
SMILES:O=C(c1ccc(cc1)N4CCN(C(=O)c2ccc3OCOc3c2)CC4)C
InChi:InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
Definition date:2015-01-13
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
41O
41O
Name:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
Formula:C20 H17 Cl N2 O2
SMILES:O=C(c1cccc(Cl)c1)N4CCN(c3cc2C=CC(=O)c2cc3)CC4
InChi:InChI=1S/C20H17ClN2O2/c21-16-3-1-2-15(12-16)20(25)23-10-8-22(9-11-23)17-5-6-18-14(13-17)4-7-19(18)24/h1-7,12-13H,8-11H2
Definition date:2015-01-13
Last modified:2016-01-15
Release date:2016-01-20
Identifier:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
41W
41W
Name:(1R,3R)-5-[(2Z)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
Formula:C26 H44 O3
SMILES:OC3CC(=C/C=C1/CCCC2(C)C(C(C)CCCC(O)(C)C)CCC12)CC(O)C3
InChi:InChI=1S/C26H44O3/c1-18(7-5-13-25(2,3)29)23-11-12-24-20(8-6-14-26(23,24)4)10-9-19-15-21(27)17-22(28)16-19/h9-10,18,21-24,27-29H,5-8,11-17H2,1-4H3/b20-10-/t18-,21-,22-,23-,24+,26-/m1/s1
Definition date:2015-01-27
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
4D3
4D3
Name:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
Formula:C11 H8 F N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccc(cc1)F
InChi:InChI=1S/C11H8FNO2/c1-15-11(14)6-9(7-13)8-2-4-10(12)5-3-8/h2-6H,1H3/b9-6+
Definition date:2015-03-02
Last modified:2016-01-15
Release date:2016-01-20
Identifier:methyl (2Z)-3-cyano-3-(4-fluorophenyl)prop-2-enoate
4EG
4EG
Name:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
Formula:C11 H9 N O2
SMILES:COC(=O)[C@H]=C(C#N)c1ccccc1
InChi:InChI=1S/C11H9NO2/c1-14-11(13)7-10(8-12)9-5-3-2-4-6-9/h2-7H,1H3/b10-7+
Definition date:2015-03-09
Last modified:2016-01-15
Release date:2016-01-20
Identifier:methyl (2Z)-3-cyano-3-phenylprop-2-enoate
531
531
Name:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
Formula:C14 H19 N O
SMILES:C(c1ccccc1)N2CC(C(=O)C)CCC2
InChi:InChI=1S/C14H19NO/c1-12(16)14-8-5-9-15(11-14)10-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-11H2,1H3/t14-/m0/s1
Definition date:2015-07-21
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-[(3S)-1-benzylpiperidin-3-yl]ethanone
536
536
Name:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
Formula:C13 H16 N2 O
SMILES:C(N1C=C(CCC1)C(=O)N)c2ccccc2
InChi:InChI=1S/C13H16N2O/c14-13(16)12-7-4-8-15(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H2,14,16)
Definition date:2015-07-21
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-benzyl-1,4,5,6-tetrahydropyridine-3-carboxamide
56M
56M
Name:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
Formula:C19 H25 N3 O5 S
SMILES:c1(c(ccc(c1)S(N(CC)CC)(=O)=O)O)NC(c2c(c(C(C)=O)c(n2)C)C)=O
InChi:InChI=1S/C19H25N3O5S/c1-6-22(7-2)28(26,27)14-8-9-16(24)15(10-14)21-19(25)18-11(3)17(13(5)23)12(4)20-18/h8-10,20,24H,6-7H2,1-5H3,(H,21,25)
Definition date:2015-08-05
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
56W
56W
Name:(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
Formula:C14 H25 N2 O9 P
SMILES:C(CCC(C(=O)O)CP(CCC(C(=O)O)NC(=O)C)(=O)O)C(C(=O)O)N
InChi:InChI=1S/C14H25N2O9P/c1-8(17)16-11(14(22)23)5-6-26(24,25)7-9(12(18)19)3-2-4-10(15)13(20)21/h9-11H,2-7,15H2,1H3,(H,16,17)(H,18,19)(H,20,21)(H,22,23)(H,24,25)/t9-,10+,11+/m0/s1
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
56Y
56Y
Name:4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
Formula:C19 H23 N3 O3
SMILES:CCc1c(C(C)=O)c(C)nc1C(=O)N(Cc2cccc(C(=O)N)c2)C
InChi:InChI=1S/C19H23N3O3/c1-5-15-16(12(3)23)11(2)21-17(15)19(25)22(4)10-13-7-6-8-14(9-13)18(20)24/h6-9,21H,5,10H2,1-4H3,(H2,20,24)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-(3-carbamoylbenzyl)-3-ethyl-N,5-dimethyl-1H-pyrrole-2-carboxamide
579
579
Name:4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
Formula:C20 H24 F N3 O5 S
SMILES:CCc1c(C(C)=O)c(nc1C(Nc2ccc(c(c2)S(N3CCOCC3)(=O)=O)F)=O)C
InChi:InChI=1S/C20H24FN3O5S/c1-4-15-18(13(3)25)12(2)22-19(15)20(26)23-14-5-6-16(21)17(11-14)30(27,28)24-7-9-29-10-8-24/h5-6,11,22H,4,7-10H2,1-3H3,(H,23,26)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-3-ethyl-N-[4-fluoro-3-(morpholin-4-ylsulfonyl)phenyl]-5-methyl-1H-pyrrole-2-carboxamide
57C
57C
Name:4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
Formula:C23 H31 N3 O4 S
SMILES:c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CCC)=O)S(N3CCCCCC3)(=O)=O
InChi:InChI=1S/C23H31N3O4S/c1-4-10-20-21(17(3)27)16(2)24-22(20)23(28)25-18-11-9-12-19(15-18)31(29,30)26-13-7-5-6-8-14-26/h9,11-12,15,24H,4-8,10,13-14H2,1-3H3,(H,25,28)
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:4-acetyl-N-[3-(azepan-1-ylsulfonyl)phenyl]-5-methyl-3-propyl-1H-pyrrole-2-carboxamide
57E
57E
Name:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide
Formula:C19 H21 N3 O4 S
SMILES:CCc1c(c(nc1C(=O)n3c2cc(S(NC)(=O)=O)ccc2cc3)C)C(=O)C
InChi:InChI=1S/C19H21N3O4S/c1-5-15-17(12(3)23)11(2)21-18(15)19(24)22-9-8-13-6-7-14(10-16(13)22)27(25,26)20-4/h6-10,20-21H,5H2,1-4H3
Definition date:2015-08-06
Last modified:2016-01-15
Release date:2016-01-20
Identifier:1-[(4-acetyl-3-ethyl-5-methyl-1H-pyrrol-2-yl)carbonyl]-N-methyl-1H-indole-6-sulfonamide

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