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4YB
4YB
表記:5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
組成式:C21 H22 N6 O10 S
SMILES:c12ncnc(c1ncn2C4OC(COS(NC(CCC(c3c(C(=O)O)cccc3)=O)=O)(=O)=O)C(O)C4O)N
InChi:InChI=1S/C21H22N6O10S/c22-18-15-19(24-8-23-18)27(9-25-15)20-17(31)16(30)13(37-20)7-36-38(34,35)26-14(29)6-5-12(28)10-3-1-2-4-11(10)21(32)33/h1-4,8-9,13,16-17,20,30-31H,5-7H2,(H,26,29)(H,32,33)(H2,22,23,24)/t13-,16-,17-,20-/m1/s1
定義日:2015-06-22
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:5'-O-{[4-(2-carboxyphenyl)-4-oxobutanoyl]sulfamoyl}adenosine
50H
50H
表記:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
組成式:C21 H19 N5 O3
SMILES:n1c(cn3ccnc3c1Nc2ccc(OC)c(OC)c2)c4cc(C(=O)N)ccc4
InChi:InChI=1S/C21H19N5O3/c1-28-17-7-6-15(11-18(17)29-2)24-20-21-23-8-9-26(21)12-16(25-20)13-4-3-5-14(10-13)19(22)27/h3-12H,1-2H3,(H2,22,27)(H,24,25)
定義日:2015-07-07
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzamide
50J
50J
表記:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
組成式:C29 H26 N6 O4
SMILES:CNC(=O)c1ccc(cc1)NC(c2cc(ccc2)c5cn3ccnc3c(Nc4ccc(c(c4)OC)OC)n5)=O
InChi:InChI=1S/C29H26N6O4/c1-30-28(36)18-7-9-21(10-8-18)33-29(37)20-6-4-5-19(15-20)23-17-35-14-13-31-27(35)26(34-23)32-22-11-12-24(38-2)25(16-22)39-3/h4-17H,1-3H3,(H,30,36)(H,32,34)(H,33,37)
定義日:2015-07-07
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:3-{8-[(3,4-dimethoxyphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}-N-[4-(methylcarbamoyl)phenyl]benzamide
QHC
QHC
表記:N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
組成式:C18 H18 Cl F N2 O
SMILES:c1(cc(ccc1Cl)c2cncc3c2CCCC3NC(CC)=O)F
InChi:InChI=1S/C18H18ClFN2O/c1-2-18(23)22-17-5-3-4-12-13(9-21-10-14(12)17)11-6-7-15(19)16(20)8-11/h6-10,17H,2-5H2,1H3,(H,22,23)/t17-/m1/s1
定義日:2015-04-24
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:N-[(8R)-4-(4-chloro-3-fluorophenyl)-5,6,7,8-tetrahydroisoquinolin-8-yl]propanamide
DLR
DLR
表記:(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
組成式:C17 H15 N3 O S
SMILES:O=C2N(Cc1ccccc1)C(SC2)c4ccc3nncc3c4
InChi:InChI=1S/C17H15N3OS/c21-16-11-22-17(20(16)10-12-4-2-1-3-5-12)13-6-7-15-14(8-13)9-18-19-15/h1-9,17H,10-11H2,(H,18,19)/t17-/m1/s1
定義日:2015-01-29
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:(2R)-3-benzyl-2-(1H-indazol-5-yl)-1,3-thiazolidin-4-one
2H7
2H7
表記:4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
組成式:C24 H22 F N5 O3
SMILES:O=C(NO)CC(n1nnc(c1)CNC(=O)c2ccc(F)cc2)Cc4cc3ccccc3cc4
InChi:InChI=1S/C24H22FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h1-11,15,22,33H,12-14H2,(H,26,32)(H,28,31)/t22-/m1/s1
定義日:2014-01-06
最終更新日:2015-10-02
公開日:2015-10-07
識別子（ID）:4-fluoro-N-({1-[(2R)-4-(hydroxyamino)-1-(naphthalen-2-yl)-4-oxobutan-2-yl]-1H-1,2,3-triazol-4-yl}methyl)benzamide
XTK
XTK
表記:4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-7-methyl-1H-indole-2-carbonitrile
組成式:C17 H23 N3 O2
SMILES:Cc1ccc(OC[CH](O)CNC(C)(C)C)c2cc([nH]c12)C#N
InChi:InChI=1S/C17H23N3O2/c1-11-5-6-15(14-7-12(8-18)20-16(11)14)22-10-13(21)9-19-17(2,3)4/h5-7,13,19-21H,9-10H2,1-4H3/t13-/m0/s1
定義日:2015-07-15
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:4-[(2S)-3-(tert-butylamino)-2-oxidanyl-propoxy]-7-methyl-1H-indole-2-carbonitrile
KMN
KMN
表記:2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol
組成式:C27 H32 N2 O2
SMILES:CCN(CC)C1CCN(CC1)Cc2cc(cc(C#C)c2O)C#CCOc3ccccc3
InChi:InChI=1S/C27H32N2O2/c1-4-23-19-22(11-10-18-31-26-12-8-7-9-13-26)20-24(27(23)30)21-28-16-14-25(15-17-28)29(5-2)6-3/h1,7-9,12-13,19-20,25,30H,5-6,14-18,21H2,2-3H3
定義日:2015-07-03
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:2-[[4-(diethylamino)piperidin-1-yl]methyl]-6-ethynyl-4-(3-phenoxyprop-1-ynyl)phenol
UUD
UUD
表記:N-(1,3-BENZOTHIAZOL-2-YL)ACETAMIDE
組成式:C9 H8 N2 O S
SMILES:O=C(/N=C2Sc1ccccc1N2)C
InChi:InChI=1S/C9H8N2OS/c1-6(12)10-9-11-7-4-2-3-5-8(7)13-9/h2-5H,1H3,(H,10,11,12)
定義日:2014-08-05
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:N-[(2Z)-1,3-benzothiazol-2(3H)-ylidene]acetamide
79N
79N
表記:(2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
組成式:C19 H36 O4
SMILES:O=C(OCC(O)CO)CCCCCC=C/CCCCCCCC
InChi:InChI=1S/C19H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h9-10,18,20-21H,2-8,11-17H2,1H3/b10-9-/t18-/m0/s1
定義日:2014-08-28
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:(2S)-2,3-dihydroxypropyl (7Z)-hexadec-7-enoate
3Y1
3Y1
表記:2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide
組成式:C16 H19 Br N4 O2
SMILES:O=C(NC1(C(=O)NCC#N)CCCCC1)c2ccc(Br)cc2N
InChi:InChI=1S/C16H19BrN4O2/c17-11-4-5-12(13(19)10-11)14(22)21-16(6-2-1-3-7-16)15(23)20-9-8-18/h4-5,10H,1-3,6-7,9,19H2,(H,20,23)(H,21,22)
定義日:2014-12-09
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:2-amino-4-bromo-N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}benzamide
41P
41P
表記:2,2'-(naphthalene-1,4-diylbis(((4-methoxyphenyl)sulfonyl)azanediyl))diacetamide
組成式:C28 H28 N4 O8 S2
SMILES:O=S(=O)(N(c3c1ccccc1c(N(CC(=O)N)S(=O)(=O)c2ccc(OC)cc2)cc3)CC(=O)N)c4ccc(OC)cc4
InChi:InChI=1S/C28H28N4O8S2/c1-39-19-7-11-21(12-8-19)41(35,36)31(17-27(29)33)25-15-16-26(24-6-4-3-5-23(24)25)32(18-28(30)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H2,29,33)(H2,30,34)
定義日:2015-01-15
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:2,2'-(naphthalene-1,4-diylbis{[(4-methoxyphenyl)sulfonyl]imino})diacetamide (non-preferred name)
59Y
59Y
表記:8-(naphthalen-1-yl)quinoline-2-carboxylic acid
組成式:C20 H13 N O2
SMILES:c1(cccc2ccc(nc12)C(=O)O)c4c3c(cccc3)ccc4
InChi:InChI=1S/C20H13NO2/c22-20(23)18-12-11-14-7-4-10-17(19(14)21-18)16-9-3-6-13-5-1-2-8-15(13)16/h1-12H,(H,22,23)
定義日:2015-08-28
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:8-(naphthalen-1-yl)quinoline-2-carboxylic acid
5B9
5B9
表記:2-(naphthalen-1-ylmethoxy)benzoic acid
組成式:C18 H14 O3
SMILES:c21ccccc1cccc2COc3ccccc3C(O)=O
InChi:InChI=1S/C18H14O3/c19-18(20)16-10-3-4-11-17(16)21-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-11H,12H2,(H,19,20)
定義日:2015-09-01
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:2-(naphthalen-1-ylmethoxy)benzoic acid
5BJ
5BJ
表記:4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
組成式:C19 H13 N O2
SMILES:c14c(cccc1c3cccc2ccccc23)nc(C(O)=O)c4
InChi:InChI=1S/C19H13NO2/c21-19(22)18-11-16-15(9-4-10-17(16)20-18)14-8-3-6-12-5-1-2-7-13(12)14/h1-11,20H,(H,21,22)
定義日:2015-09-02
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:4-(naphthalen-1-yl)-1H-indole-2-carboxylic acid
5BK
5BK
表記:1H,1'H-4,4'-biindole-2-carboxylic acid
組成式:C17 H12 N2 O2
SMILES:c1cc4c(c(c1)c3c2ccnc2ccc3)cc(n4)C(O)=O
InChi:InChI=1S/C17H12N2O2/c20-17(21)16-9-13-11(4-2-6-15(13)19-16)10-3-1-5-14-12(10)7-8-18-14/h1-9,18-19H,(H,20,21)
定義日:2015-09-02
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:1H,1'H-4,4'-biindole-2-carboxylic acid
5GA
5GA
表記:4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
組成式:C17 H10 Cl F N4 S
SMILES:n1c4c(ccc1c3c(c2cc(c(cc2)F)Cl)nc(N)s3)nccc4
InChi:InChI=1S/C17H10ClFN4S/c18-10-8-9(3-4-11(10)19)15-16(24-17(20)23-15)14-6-5-12-13(22-14)2-1-7-21-12/h1-8H,(H2,20,23)
定義日:2015-09-22
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:4-(3-chloro-4-fluorophenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
5GB
5GB
表記:4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
組成式:C18 H14 N4 S
SMILES:n1c4c(ccc1c3c(c2cc(ccc2)C)nc(N)s3)nccc4
InChi:InChI=1S/C18H14N4S/c1-11-4-2-5-12(10-11)16-17(23-18(19)22-16)15-8-7-13-14(21-15)6-3-9-20-13/h2-10H,1H3,(H2,19,22)
定義日:2015-09-22
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:4-(3-methylphenyl)-5-(1,5-naphthyridin-2-yl)-1,3-thiazol-2-amine
OOB
OOB
表記:5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
組成式:C17 H18 N5 O8 P
SMILES:C(=O)(OP(=O)(O)OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)c4ccccc4
InChi:InChI=1S/C17H18N5O8P/c18-14-11-15(20-7-19-14)22(8-21-11)16-13(24)12(23)10(29-16)6-28-31(26,27)30-17(25)9-4-2-1-3-5-9/h1-5,7-8,10,12-13,16,23-24H,6H2,(H,26,27)(H2,18,19,20)/t10-,12-,13-,16-/m1/s1
定義日:2015-05-04
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:5'-O-[(R)-(benzoyloxy)(hydroxy)phosphoryl]adenosine
OPO
OPO
表記:O-NITROPHENOL
組成式:C6 H5 N O3
SMILES:O=[N+]([O-])c1ccccc1O
InChi:InChI=1S/C6H5NO3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H
定義日:2014-09-19
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:2-nitrophenol
BC9
BC9
表記:(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
組成式:C27 H43 N O6
SMILES:O=C(O)C1CCC1C2OC(=O)CC(O)C(C)CC(C)CC(C)CC(C(O)C(C#N)=CCCC2)C
InChi:InChI=1S/C27H43NO6/c1-16-11-17(2)13-19(4)26(31)20(15-28)7-5-6-8-24(21-9-10-22(21)27(32)33)34-25(30)14-23(29)18(3)12-16/h7,16-19,21-24,26,29,31H,5-6,8-14H2,1-4H3,(H,32,33)/b20-7+/t16-,17+,18-,19-,21+,22+,23-,24-,26+/m0/s1
定義日:2014-06-24
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:(1R,2R)-2-[(2S,6E,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxooxacyclooctadec-6-en-2-yl]cyclobutanecarboxylic acid
4XS
4XS
表記:4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
組成式:C8 H8 Cl2 N2
SMILES:c1(Cl)c(C)c(nc(n1)C2CC2)Cl
InChi:InChI=1S/C8H8Cl2N2/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3
定義日:2015-06-18
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:4,6-dichloro-2-cyclopropyl-5-methylpyrimidine
4XV
4XV
表記:6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
組成式:C8 H10 Cl N3
SMILES:c1(N)c(c(nc(n1)C2CC2)Cl)C
InChi:InChI=1S/C8H10ClN3/c1-4-6(9)11-8(5-2-3-5)12-7(4)10/h5H,2-3H2,1H3,(H2,10,11,12)
定義日:2015-06-18
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:6-chloro-2-cyclopropyl-5-methylpyrimidin-4-amine
4XY
4XY
表記:6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine
組成式:C11 H16 Cl N3
SMILES:c2(NCCC)c(c(Cl)nc(C1CC1)n2)C
InChi:InChI=1S/C11H16ClN3/c1-3-6-13-10-7(2)9(12)14-11(15-10)8-4-5-8/h8H,3-6H2,1-2H3,(H,13,14,15)
定義日:2015-06-18
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:6-chloro-2-cyclopropyl-5-methyl-N-propylpyrimidin-4-amine
4Y2
4Y2
表記:6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
組成式:C14 H17 Cl N4 S
SMILES:c2(NCc1c(nc(C)s1)C)c(C)c(Cl)nc(n2)C3CC3
InChi:InChI=1S/C14H17ClN4S/c1-7-12(15)18-14(10-4-5-10)19-13(7)16-6-11-8(2)17-9(3)20-11/h10H,4-6H2,1-3H3,(H,16,18,19)
定義日:2015-06-18
最終更新日:2015-09-25
公開日:2015-09-30
識別子（ID）:6-chloro-2-cyclopropyl-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

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