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EL2
EL2
表記:1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
組成式:C25 H24 Br N5 O2 S
SMILES:CNC(c4ccc3n(C1CCCC(C1)NC(=O)c2ccc(s2)Br)c(nc3c4)c5ccccn5)=O
InChi:InChI=1S/C25H24BrN5O2S/c1-27-24(32)15-8-9-20-19(13-15)30-23(18-7-2-3-12-28-18)31(20)17-6-4-5-16(14-17)29-25(33)21-10-11-22(26)34-21/h2-3,7-13,16-17H,4-6,14H2,1H3,(H,27,32)(H,29,33)/t16-,17+/m0/s1
定義日:2016-01-18
最終更新日:2016-04-29
公開日:2016-05-04
識別子（ID）:1-[(1R,3S)-3-{[(5-bromothiophen-2-yl)carbonyl]amino}cyclohexyl]-N-methyl-2-(pyridin-2-yl)-1H-benzimidazole-5-carboxamide
4L1
4L1
表記:5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
組成式:C24 H23 N7
SMILES:C1N(CCN(C1)C)c2ccc3nc(nc3c2)c4cc5c(cc4)nc(n5)c6ncccc6
InChi:InChI=1S/C24H23N7/c1-30-10-12-31(13-11-30)17-6-8-19-22(15-17)28-23(26-19)16-5-7-18-21(14-16)29-24(27-18)20-4-2-3-9-25-20/h2-9,14-15H,10-13H2,1H3,(H,26,28)(H,27,29)
定義日:2015-04-02
最終更新日:2016-04-29
公開日:2016-05-04
識別子（ID）:5-(4-methylpiperazin-1-yl)-2'-(pyridin-2-yl)-1H,1'H-2,5'-bibenzimidazole
4LB
4LB
表記:trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
組成式:C16 H20 Cl N O4
SMILES:c2ccc(c(COC(=O)NCC1CCC(CC1)C(O)=O)c2)Cl
InChi:InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12-
定義日:2015-04-09
最終更新日:2016-04-29
公開日:2016-05-04
識別子（ID）:trans-4-[({[(2-chlorobenzyl)oxy]carbonyl}amino)methyl]cyclohexanecarboxylic acid
TD2
TD2
表記:3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
組成式:C28 H30 F2 N6 O8 S
SMILES:C3(C(C(n1cc(nn1)c2cc(ccc2)F)C(O)C(CO)O3)O)SC4C(C(C(C(O4)CO)O)n6cc(c5cc(F)ccc5)nn6)O
InChi:InChI=1S/C28H30F2N6O8S/c29-15-5-1-3-13(7-15)17-9-35(33-31-17)21-23(39)19(11-37)43-27(25(21)41)45-28-26(42)22(24(40)20(12-38)44-28)36-10-18(32-34-36)14-4-2-6-16(30)8-14/h1-10,19-28,37-42H,11-12H2/t19-,20-,21+,22+,23+,24+,25-,26-,27+,28+/m1/s1
定義日:2015-03-11
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-beta-D-galactopyranosyl 3-deoxy-3-[4-(3-fluorophenyl)-1H-1,2,3-triazol-1-yl]-1-thio-beta-D-galactopyranoside
6AE
6AE
表記:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
組成式:C14 H19 N5 O3 S
SMILES:c2(S(N)(=O)=O)ccc(Nc1nc(ccn1)NC(C(C)O)C)cc2
InChi:InChI=1S/C14H19N5O3S/c1-9(10(2)20)17-13-7-8-16-14(19-13)18-11-3-5-12(6-4-11)23(15,21)22/h3-10,20H,1-2H3,(H2,15,21,22)(H2,16,17,18,19)/t9-,10-/m1/s1
定義日:2016-02-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:4-[(4-{[(2R,3R)-3-hydroxybutan-2-yl]amino}pyrimidin-2-yl)amino]benzene-1-sulfonamide
6AF
6AF
表記:(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
組成式:C17 H21 Br N4 O3 S
SMILES:c3(Nc1ccc(cc1)S(C2CC2)(=O)=N)nc(c(cn3)Br)OC(C(O)C)C
InChi:InChI=1S/C17H21BrN4O3S/c1-10(23)11(2)25-16-15(18)9-20-17(22-16)21-12-3-5-13(6-4-12)26(19,24)14-7-8-14/h3-6,9-11,14,19,23H,7-8H2,1-2H3,(H,20,21,22)/t10-,11-,26+/m1/s1
定義日:2016-02-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(2R,3R)-3-[(5-bromo-2-{[4-(S-cyclopropylsulfonimidoyl)phenyl]amino}pyrimidin-4-yl)oxy]butan-2-ol
6EK
6EK
表記:(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid
組成式:C24 H35 Cl N10 O10
SMILES:C(=O)(C(Cc1nc(N)nc1)NC(C(NC(C2NCCCC2O)=O)CC(COC(N)=O)O)=O)NC(C(O)=O)C(O)c3cnc(n3)Cl
InChi:InChI=1S/C24H35ClN10O10/c25-22-29-7-13(34-22)17(38)16(21(42)43)35-19(40)11(4-9-6-30-23(26)31-9)32-18(39)12(5-10(36)8-45-24(27)44)33-20(41)15-14(37)2-1-3-28-15/h6-7,10-12,14-17,28,36-38H,1-5,8H2,(H2,27,44)(H,29,34)(H,32,39)(H,33,41)(H,35,40)(H,42,43)(H3,26,30,31)/t10-,11-,12-,14-,15-,16-,17+/m0/s1
定義日:2016-03-23
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(2S,3S)-2-{[(2S)-3-(2-amino-1H-imidazol-5-yl)-2-{[(2S,4S)-5-(carbamoyloxy)-4-hydroxy-2-({[(2S,3S)-3-hydroxypiperidin-2-yl]carbonyl}amino)pentanoyl]amino}propanoyl]amino}-3-(2-chloro-1H-imidazol-5-yl)-3-hydroxypropanoic acid (non-preferred name)
6GX
6GX
表記:N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
組成式:C25 H29 N3 O3
SMILES:O(C)c1c(CNCCNC(=O)C)ccc(n1)OCc2c(c(ccc2)c3ccccc3)C
InChi:InChI=1S/C25H29N3O3/c1-18-22(10-7-11-23(18)20-8-5-4-6-9-20)17-31-24-13-12-21(25(28-24)30-3)16-26-14-15-27-19(2)29/h4-13,26H,14-17H2,1-3H3,(H,27,29)
定義日:2016-04-07
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:N-{2-[({2-methoxy-6-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]pyridin-3-yl}methyl)amino]ethyl}acetamide
6GZ
6GZ
表記:(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
組成式:C27 H28 Br N O3
SMILES:Brc2cc(CN1C(C(O)=O)CCCC1)ccc2OCc3cccc(c3C)c4ccccc4
InChi:InChI=1S/C27H28BrNO3/c1-19-22(10-7-11-23(19)21-8-3-2-4-9-21)18-32-26-14-13-20(16-24(26)28)17-29-15-6-5-12-25(29)27(30)31/h2-4,7-11,13-14,16,25H,5-6,12,15,17-18H2,1H3,(H,30,31)/t25-/m1/s1
定義日:2016-04-08
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(2R)-1-({3-bromo-4-[(2-methyl[1,1'-biphenyl]-3-yl)methoxy]phenyl}methyl)piperidine-2-carboxylic acid
5VJ
5VJ
表記:6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
組成式:C12 H9 N O2 S
SMILES:O=[S]1(=O)Nc2ccccc2c3ccccc13
InChi:InChI=1S/C12H9NO2S/c14-16(15)12-8-4-2-6-10(12)9-5-1-3-7-11(9)13-16/h1-8,13H
定義日:2015-12-09
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:6~{H}-benzo[c][1,2]benzothiazine 5,5-dioxide
5VK
5VK
表記:ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
組成式:C17 H18 O4
SMILES:CCOC(=O)CCc1ccc(c(O)c1)c2ccccc2O
InChi:InChI=1S/C17H18O4/c1-2-21-17(20)10-8-12-7-9-14(16(19)11-12)13-5-3-4-6-15(13)18/h3-7,9,11,18-19H,2,8,10H2,1H3
定義日:2015-12-09
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:ethyl 3-[4-(2-hydroxyphenyl)-3-oxidanyl-phenyl]propanoate
5VL
5VL
表記:2-(2-hydroxyphenyl)phenol
組成式:C12 H10 O2
SMILES:Oc1ccccc1c2ccccc2O
InChi:InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
定義日:2015-12-09
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:2-(2-hydroxyphenyl)phenol
5VM
5VM
表記:5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
組成式:C7 H4 Cl N O S
SMILES:Clc1ccc2OC(=S)Nc2c1
InChi:InChI=1S/C7H4ClNOS/c8-4-1-2-6-5(3-4)9-7(11)10-6/h1-3H,(H,9,11)
定義日:2015-12-09
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:5-chloranyl-3~{H}-1,3-benzoxazole-2-thione
60P
60P
表記:3-methylthiophene-2-carboxylic acid
組成式:C6 H6 O2 S
SMILES:Cc1ccsc1C(O)=O
InChi:InChI=1S/C6H6O2S/c1-4-2-3-9-5(4)6(7)8/h2-3H,1H3,(H,7,8)
定義日:2016-01-12
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:3-methylthiophene-2-carboxylic acid
60Q
60Q
表記:2-pyrrol-1-ylbenzoic acid
組成式:C11 H9 N O2
SMILES:OC(=O)c1ccccc1n2cccc2
InChi:InChI=1S/C11H9NO2/c13-11(14)9-5-1-2-6-10(9)12-7-3-4-8-12/h1-8H,(H,13,14)
定義日:2016-01-12
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:2-pyrrol-1-ylbenzoic acid
61O
61O
表記:2-(pyridin-3-yl)benzoic acid
組成式:C12 H9 N O2
SMILES:c1(cnccc1)c2ccccc2C(O)=O
InChi:InChI=1S/C12H9NO2/c14-12(15)11-6-2-1-5-10(11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
定義日:2016-01-13
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:2-(pyridin-3-yl)benzoic acid
62M
62M
表記:[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
組成式:C20 H21 N3 O3
SMILES:C1(CCN(C1)C(c4cc3c(Cc2cc(ccc2)C)nnc3cc4O)=O)O
InChi:InChI=1S/C20H21N3O3/c1-12-3-2-4-13(7-12)8-17-15-9-16(19(25)10-18(15)22-21-17)20(26)23-6-5-14(24)11-23/h2-4,7,9-10,14,24-25H,5-6,8,11H2,1H3,(H,21,22)/t14-/m0/s1
定義日:2016-01-18
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:[6-hydroxy-3-(3-methylbenzyl)-1H-indazol-5-yl][(3S)-3-hydroxypyrrolidin-1-yl]methanone
64Z
64Z
表記:Geraniol
組成式:C10 H18 O
SMILES:C(=C/CCC(=CCO)C)(C)C
InChi:InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
定義日:2016-01-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(2E)-3,7-dimethylocta-2,6-dien-1-ol
650
650
表記:Beta-Myrcene
組成式:C10 H18
SMILES:C(=[C@H]CCC(=[C@H]C)C)(C)C
InChi:InChI=1S/C10H18/c1-5-10(4)8-6-7-9(2)3/h5,7H,6,8H2,1-4H3/b10-5+
定義日:2016-01-26
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(6E)-2,6-dimethylocta-2,6-diene
052
052
表記:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
組成式:C29 H32 N6 O3
SMILES:c4(c1cc(C)c(cc1)C(NC2CC2)=O)cnn5c(NCCN3CCOCC3)cc(nc45)Oc6ccccc6
InChi:InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)
定義日:2015-04-24
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:N-cyclopropyl-2-methyl-4-(7-{[2-(morpholin-4-yl)ethyl]amino}-5-phenoxypyrazolo[1,5-a]pyrimidin-3-yl)benzamide
4QT
4QT
表記:5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
組成式:C6 H4 Br3 N O4
SMILES:c1(c(c(c(c(c1Br)OO)Br)OO)Br)N
InChi:InChI=1S/C6H4Br3NO4/c7-1-4(10)2(8)6(14-12)3(9)5(1)13-11/h11-12H,10H2
定義日:2015-05-13
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:5-amino-2,4,6-tribromobenzene-1,3-diyl dihydroperoxide
4TE
4TE
表記:(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
組成式:C9 H12 O5
SMILES:C1(C(C2CC(C1O2)C)C(O)=O)C(O)=O
InChi:InChI=1S/C9H12O5/c1-3-2-4-5(8(10)11)6(9(12)13)7(3)14-4/h3-7H,2H2,1H3,(H,10,11)(H,12,13)/t3-,4-,5-,6-,7+/m0/s1
定義日:2015-05-21
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
4TF
4TF
表記:(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
組成式:C12 H18 O6
SMILES:O=C(C1C(C(=O)O)C2OC1CC2COCCC)O
InChi:InChI=1S/C12H18O6/c1-2-3-17-5-6-4-7-8(11(13)14)9(12(15)16)10(6)18-7/h6-10H,2-5H2,1H3,(H,13,14)(H,15,16)/t6-,7+,8+,9+,10-/m0/s1
定義日:2015-05-21
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:(1R,2S,3R,4S,5S)-5-(propoxymethyl)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
5Q1
5Q1
表記:4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
組成式:C13 H15 N O6
SMILES:ONC(=O)CC[CH](Cc1ccc(cc1)C(O)=O)C(O)=O
InChi:InChI=1S/C13H15NO6/c15-11(14-20)6-5-10(13(18)19)7-8-1-3-9(4-2-8)12(16)17/h1-4,10,20H,5-7H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1
定義日:2015-11-07
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:4-[(2~{S})-2-carboxy-5-(oxidanylamino)-5-oxidanylidene-pentyl]benzoic acid
5Q5
5Q5
表記:1-(2-methylphenyl)thiourea
組成式:C8 H10 N2 S
SMILES:Cc1ccccc1NC(N)=S
InChi:InChI=1S/C8H10N2S/c1-6-4-2-3-5-7(6)10-8(9)11/h2-5H,1H3,(H3,9,10,11)
定義日:2015-11-09
最終更新日:2016-04-22
公開日:2016-04-27
識別子（ID）:1-(2-methylphenyl)thiourea

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