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AUY
AUY
表記:3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
組成式:C12 H12 N2 O2 S
SMILES:Cc1csc(CNc2cnccc2C(O)=O)c1
InChi:InChI=1S/C12H12N2O2S/c1-8-4-9(17-7-8)5-14-11-6-13-3-2-10(11)12(15)16/h2-4,6-7,14H,5H2,1H3,(H,15,16)
定義日:2015-11-30
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:3-[(4-methylthiophen-2-yl)methylamino]pyridine-4-carboxylic acid
2J4
2J4
表記:(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
組成式:C7 H12 N2 O4 S
SMILES:N1=C(SC2OC(C(O)C(O)C12)CO)N
InChi:InChI=1S/C7H12N2O4S/c8-7-9-3-5(12)4(11)2(1-10)13-6(3)14-7/h2-6,10-12H,1H2,(H2,8,9)/t2-,3-,4-,5-,6-/m1/s1
定義日:2008-06-13
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:(3aR,5R,6S,7R,7aR)-2-amino-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
5KR
5KR
表記:2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
組成式:C21 H17 Br N2 O5 S
SMILES:c1(cc(c(C)cc1)S(=O)(=O)Nc2ccc(cc2)Br)C(=O)Nc3c(cccc3)C(O)=O
InChi:InChI=1S/C21H17BrN2O5S/c1-13-6-7-14(20(25)23-18-5-3-2-4-17(18)21(26)27)12-19(13)30(28,29)24-16-10-8-15(22)9-11-16/h2-12,24H,1H3,(H,23,25)(H,26,27)
定義日:2015-10-14
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:2-({3-[(4-bromophenyl)sulfamoyl]-4-methylbenzoyl}amino)benzoic acid
4A6
4A6
表記:[(1,2,3,4,5,6-eta)-1-methyl-4-(propan-2-yl)benzene]ruthenium
組成式:C10 H14 Ru
SMILES:[Ru]|1|2|3|4|5|C6=C|1[C]|2(=C|3C|4=[C]|56=C)=C(C)C
InChi:InChI=1S/C10H8.Ru/c1-8(2)10-6-4-9(3)5-7-10
定義日:2015-02-27
最終更新日:2016-01-22
公開日:2016-01-27
4MX
4MX
表記:2,4-bis(oxidanyl)-6-pentyl-benzoic acid
組成式:C12 H16 O4
SMILES:CCCCCc1cc(O)cc(O)c1C(O)=O
InChi:InChI=1S/C12H16O4/c1-2-3-4-5-8-6-9(13)7-10(14)11(8)12(15)16/h6-7,13-14H,2-5H2,1H3,(H,15,16)
定義日:2015-10-29
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:2,4-bis(oxidanyl)-6-pentyl-benzoic acid
HA6
HA6
表記:2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
組成式:C10 H7 N5 O2
SMILES:O=C1NC(=Nc2cnccc12)Oc3c[nH]nc3
InChi:InChI=1S/C10H7N5O2/c16-9-7-1-2-11-5-8(7)14-10(15-9)17-6-3-12-13-4-6/h1-5H,(H,12,13)(H,14,15,16)
定義日:2015-11-30
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:2-(1H-pyrazol-4-yloxy)-3H-pyrido[3,4-d]pyrimidin-4-one
IPJ
IPJ
表記:4-hydroxy-chalcone
組成式:C15 H12 O2
SMILES:Oc1ccc(cc1)C=CC(=O)c2ccccc2
InChi:InChI=1S/C15H12O2/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11,16H/b11-8+
定義日:2015-11-27
最終更新日:2016-01-22
公開日:2016-01-27
識別子（ID）:(~{E})-3-(4-hydroxyphenyl)-1-phenyl-prop-2-en-1-one
XEN
XEN
表記:1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
組成式:C10 H18 N2 O
SMILES:CCCCN1C=C(CCC1)C(=O)N
InChi:InChI=1S/C10H18N2O/c1-2-3-6-12-7-4-5-9(8-12)10(11)13/h8H,2-7H2,1H3,(H2,11,13)
定義日:2015-07-21
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-butyl-1,4,5,6-tetrahydropyridine-3-carboxamide
TZ2
TZ2
表記:~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
組成式:C15 H17 N5
SMILES:[N-]=[N+]=NCCNc1c2CCCCc2nc3ccccc13
InChi:InChI=1S/C15H17N5/c16-20-18-10-9-17-15-11-5-1-3-7-13(11)19-14-8-4-2-6-12(14)15/h1,3,5,7H,2,4,6,8-10H2,(H,17,19)
定義日:2015-10-29
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:~{N}-(2-azidoethyl)-1,2,3,4-tetrahydroacridin-9-amine
YW2
YW2
表記:(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
組成式:C34 H44 O3
SMILES:C5(C#CC#CC(O)C13CC2CC(C1)CC(C2)C3)C4(CCCC(C4CC5)=[C@H][C@H]=C6CC(O)/C(C(C6)O)=C)C
InChi:InChI=1S/C34H44O3/c1-22-30(35)17-23(18-31(22)36)9-10-27-6-5-13-33(2)28(11-12-29(27)33)7-3-4-8-32(37)34-19-24-14-25(20-34)16-26(15-24)21-34/h9-10,24-26,28-32,35-37H,1,5-6,11-21H2,2H3/b27-10+/t24-,25+,26-,28-,29-,30+,31+,32+,33+,34-/m0/s1
定義日:2015-04-02
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(1R,3R,7E,17beta)-17-{(5S)-5-hydroxy-5-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-1-yl]penta-1,3-diyn-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
L26
L26
表記:4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
組成式:C18 H21 N3 O4
SMILES:c1(cc(ccc1)NC(c2c(c(C(C)=O)c(C)n2)CC)=O)OCC(N)=O
InChi:InChI=1S/C18H21N3O4/c1-4-14-16(11(3)22)10(2)20-17(14)18(24)21-12-6-5-7-13(8-12)25-9-15(19)23/h5-8,20H,4,9H2,1-3H3,(H2,19,23)(H,21,24)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[3-(2-amino-2-oxoethoxy)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
L28
L28
表記:N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
組成式:C19 H26 N4 O5 S
SMILES:c1cc(cc(c1O)NC(c2c(c(C(N)=O)c(C)n2)CC)=O)S(N(CC)CC)(=O)=O
InChi:InChI=1S/C19H26N4O5S/c1-5-13-16(18(20)25)11(4)21-17(13)19(26)22-14-10-12(8-9-15(14)24)29(27,28)23(6-2)7-3/h8-10,21,24H,5-7H2,1-4H3,(H2,20,25)(H,22,26)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N~2~-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3-ethyl-5-methyl-1H-pyrrole-2,4-dicarboxamide
L33
L33
表記:4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
組成式:C20 H27 N3 O4 S
SMILES:c1cc(cc(c1)NC(c2c(c(C(C)=O)c(n2)C)CC)=O)S(N(CC)CC)(=O)=O
InChi:InChI=1S/C20H27N3O4S/c1-6-17-18(14(5)24)13(4)21-19(17)20(25)22-15-10-9-11-16(12-15)28(26,27)23(7-2)8-3/h9-12,21H,6-8H2,1-5H3,(H,22,25)
定義日:2015-08-07
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[3-(diethylsulfamoyl)phenyl]-3-ethyl-5-methyl-1H-pyrrole-2-carboxamide
L40
L40
表記:4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
組成式:C18 H23 N3 O4 S
SMILES:c1c(c(cc(c1)S(NC)(=O)=O)NC(c2c(c(c(n2)C)C(C)=O)CC)=O)C
InChi:InChI=1S/C18H23N3O4S/c1-6-14-16(12(4)22)11(3)20-17(14)18(23)21-15-9-13(8-7-10(15)2)26(24,25)19-5/h7-9,19-20H,6H2,1-5H3,(H,21,23)
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-3-ethyl-5-methyl-N-[2-methyl-5-(methylsulfamoyl)phenyl]-1H-pyrrole-2-carboxamide
L6Y
L6Y
表記:2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
組成式:C19 H11 N O4
SMILES:ON1C(=O)c2cccc3c(ccc(C1=O)c23)C(=O)c4ccccc4
InChi:InChI=1S/C19H11NO4/c21-17(11-5-2-1-3-6-11)13-9-10-15-16-12(13)7-4-8-14(16)18(22)20(24)19(15)23/h1-10,24H
定義日:2015-09-08
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:2-oxidanyl-6-(phenylcarbonyl)benzo[de]isoquinoline-1,3-dione
3Y8
3Y8
表記: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
組成式: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
定義日:2014-12-10
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）: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
N5J
N5J
表記:3H-pyrido[3,4-d]pyrimidin-4-one
組成式:C7 H5 N3 O
SMILES:O=C1NC=Nc2cnccc12
InChi:InChI=1S/C7H5N3O/c11-7-5-1-2-8-3-6(5)9-4-10-7/h1-4H,(H,9,10,11)
定義日:2015-11-30
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3H-pyrido[3,4-d]pyrimidin-4-one
41E
41E
表記:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
組成式: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)
定義日:2015-01-09
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:3-{1-[(5-acetylthiophen-2-yl)carbonyl]piperidin-4-yl}-N-(3-methoxyphenyl)propanamide
41F
41F
表記:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
組成式: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)
定義日:2015-01-09
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:N-(1,2,3-benzothiadiazol-5-yl)-4-phenylpiperazine-1-carboxamide
41N
41N
表記:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
組成式: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
定義日:2015-01-13
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:1-{4-[4-(1,3-benzodioxol-5-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
41O
41O
表記:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
組成式: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
定義日:2015-01-13
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:5-[4-(3-chlorobenzoyl)piperazin-1-yl]-1H-inden-1-one
41W
41W
表記:(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
組成式: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
定義日:2015-01-27
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(1R,3R,7Z,14beta,17alpha)-17-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9,10-secoestra-5,7-diene-1,3-diol
NRD
NRD
表記:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
組成式: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)
定義日:2015-11-16
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(6-azanyl-1-oxidanyl-1-phosphono-hexyl)phosphonic acid
56M
56M
表記:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
組成式: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)
定義日:2015-08-05
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:4-acetyl-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide
56W
56W
表記:(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid
組成式: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
定義日:2015-08-06
最終更新日:2016-01-15
公開日:2016-01-20
識別子（ID）:(2R,6R)-2-{[(R)-[(3R)-3-(acetylamino)-3-carboxypropyl](hydroxy)phosphoryl]methyl}-6-aminoheptanedioic acid

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