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1OR
1OR
表記:(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
組成式:C16 H24 N5 O6 P
SMILES:O=P3(OCC4OC(n1c2ncnc(N(CCC)CCC)c2nc1)C(O)C4O3)O
InChi:InChI=1S/C16H24N5O6P/c1-3-5-20(6-4-2)14-11-15(18-8-17-14)21(9-19-11)16-12(22)13-10(26-16)7-25-28(23,24)27-13/h8-10,12-13,16,22H,3-7H2,1-2H3,(H,23,24)/t10-,12-,13-,16-/m1/s1
定義日:2013-04-12
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(2R,4aR,6R,7R,7aS)-6-[6-(dipropylamino)-9H-purin-9-yl]tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
1Q6
1Q6
表記:6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
組成式:C17 H25 N5 O2
SMILES:n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m0/s1
定義日:2013-04-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6,6'-{[(2S)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
1Q7
1Q7
表記:6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
組成式:C17 H25 N5 O2
SMILES:n1c(N)cc(cc1COCC(OCc2nc(N)cc(c2)C)CN)C
InChi:InChI=1S/C17H25N5O2/c1-11-3-13(21-16(19)5-11)8-23-10-15(7-18)24-9-14-4-12(2)6-17(20)22-14/h3-6,15H,7-10,18H2,1-2H3,(H2,19,21)(H2,20,22)/t15-/m1/s1
定義日:2013-04-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6,6'-{[(2R)-3-aminopropane-1,2-diyl]bis(oxymethanediyl)}bis(4-methylpyridin-2-amine)
1QG
1QG
表記:(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
組成式:C19 H19 F N4 O
SMILES:Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C
InChi:InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1
定義日:2013-04-26
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine
1QJ
1QJ
表記:{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
組成式:C15 H12 F N3 O
SMILES:Fc3ccc(c1nncc1c2ccnc(c2)CO)cc3
InChi:InChI=1S/C15H12FN3O/c16-12-3-1-10(2-4-12)15-14(8-18-19-15)11-5-6-17-13(7-11)9-20/h1-8,20H,9H2,(H,18,19)
定義日:2013-04-26
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:{4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridin-2-yl}methanol
1QM
1QM
表記:9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
組成式:C18 H17 F N4 O
SMILES:Fc1ccc(cc1)c2nn(cc2c4ccnc3c4OCCNC3)C
InChi:InChI=1S/C18H17FN4O/c1-23-11-15(17(22-23)12-2-4-13(19)5-3-12)14-6-7-21-16-10-20-8-9-24-18(14)16/h2-7,11,20H,8-10H2,1H3
定義日:2013-04-27
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
1QN
1QN
表記:1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine
組成式:C17 H17 F N4
SMILES:Fc3ccc(c1nn(cc1c2ccnc(c2)CNC)C)cc3
InChi:InChI=1S/C17H17FN4/c1-19-10-15-9-13(7-8-20-15)16-11-22(2)21-17(16)12-3-5-14(18)6-4-12/h3-9,11,19H,10H2,1-2H3
定義日:2013-04-27
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:1-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}-N-methylmethanamine
1QO
1QO
表記:N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
組成式:C16 H14 N4
SMILES:n1c(ccnc1NCc2ccccc2)c3cccnc3
InChi:InChI=1S/C16H14N4/c1-2-5-13(6-3-1)11-19-16-18-10-8-15(20-16)14-7-4-9-17-12-14/h1-10,12H,11H2,(H,18,19,20)
定義日:2013-04-27
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N-benzyl-4-(pyridin-3-yl)pyrimidin-2-amine
1QX
1QX
表記:dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
組成式:C15 H32 N3 O3 P
SMILES:[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCC)O
InChi:InChI=1S/C15H32N3O3P/c1-2-3-4-5-6-7-8-9-10-11-14-21-22(19,20)15-12-13-17-18-16/h2-15H2,1H3,(H,19,20)
定義日:2013-05-01
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:dodecyl hydrogen (S)-(3-azidopropyl)phosphonate
1QY
1QY
表記:tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
組成式:C17 H36 N3 O3 P
SMILES:[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCC)O
InChi:InChI=1S/C17H36N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-24(21,22)17-14-15-19-20-18/h2-17H2,1H3,(H,21,22)
定義日:2013-05-01
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:tetradecyl hydrogen (R)-(3-azidopropyl)phosphonate
1R1
1R1
表記:hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
組成式:C19 H40 N3 O3 P
SMILES:[N-]=[N+]=NCCCP(=O)(OCCCCCCCCCCCCCCCC)O
InChi:InChI=1S/C19H40N3O3P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25-26(23,24)19-16-17-21-22-20/h2-19H2,1H3,(H,23,24)
定義日:2013-05-02
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:hexadecyl hydrogen (R)-(3-azidopropyl)phosphonate
1RV
1RV
表記:2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
組成式:C9 H9 N5 O2 S2
SMILES:O=C(c1c(scc1)NC(=O)CSc2ncnn2)N
InChi:InChI=1S/C9H9N5O2S2/c10-7(16)5-1-2-17-8(5)13-6(15)3-18-9-11-4-12-14-9/h1-2,4H,3H2,(H2,10,16)(H,13,15)(H,11,12,14)
定義日:2013-05-10
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide
1KH
1KH
表記:arsenoribose
組成式:C5 H13 As O8
SMILES:OC(O)[CH](O)[CH](O)[CH](O)C[As](O)(O)=O
InChi:InChI=1S/C5H13AsO8/c7-2(1-6(12,13)14)3(8)4(9)5(10)11/h2-5,7-11H,1H2,(H2,12,13,14)/t2-,3+,4-/m1/s1
定義日:2013-03-05
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:[(2S,3R,4R)-2,3,4,5,5-pentakis(oxidanyl)pentyl]arsonic acid
1UX
1UX
表記:1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
組成式:C22 H29 N5 O3 S2
SMILES:n1c(c(sc1c2cc(OCC(O)(C)C)c(OC)cc2)CCC)CSc3nc(N)cc(n3)N
InChi:InChI=1S/C22H29N5O3S2/c1-5-6-17-14(11-31-21-26-18(23)10-19(24)27-21)25-20(32-17)13-7-8-15(29-4)16(9-13)30-12-22(2,3)28/h7-10,28H,5-6,11-12H2,1-4H3,(H4,23,24,26,27)
定義日:2013-06-13
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:1-[5-(4-{[(4,6-diaminopyrimidin-2-yl)sulfanyl]methyl}-5-propyl-1,3-thiazol-2-yl)-2-methoxyphenoxy]-2-methylpropan-2-ol
1W0
1W0
表記:(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
組成式:C16 H16 N4 O2
SMILES:N1=C(OC4C1(c3cccc(c2cncnc2)c3)CCOC4)N
InChi:InChI=1S/C16H16N4O2/c17-15-20-16(4-5-21-9-14(16)22-15)13-3-1-2-11(6-13)12-7-18-10-19-8-12/h1-3,6-8,10,14H,4-5,9H2,(H2,17,20)/t14-,16-/m1/s1
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(3aS,7aR)-7a-[3-(pyrimidin-5-yl)phenyl]-3a,6,7,7a-tetrahydro-4H-pyrano[4,3-d][1,3]oxazol-2-amine
1W1
1W1
表記:2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
組成式:C18 H15 F2 N5 O
SMILES:Fc1ccc(c(F)c1)C42N=C(OC2CN(c3ncccc3C#N)CC4)N
InChi:InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-5-7-25(10-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-[(3aR,7aR)-2-amino-7a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[5,4-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
1W2
1W2
表記:2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
組成式:C18 H15 F2 N5 O
SMILES:N#Cc4cccnc4N1CC2(N=C(OC2CC1)N)c3ccc(F)cc3F
InChi:InChI=1S/C18H15F2N5O/c19-12-3-4-13(14(20)8-12)18-10-25(7-5-15(18)26-17(22)24-18)16-11(9-21)2-1-6-23-16/h1-4,6,8,15H,5,7,10H2,(H2,22,24)/t15-,18-/m1/s1
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-[(3aS,7aR)-2-amino-3a-(2,4-difluorophenyl)-3a,6,7,7a-tetrahydro[1,3]oxazolo[4,5-c]pyridin-5(4H)-yl]pyridine-3-carbonitrile
1WP
1WP
表記:(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
組成式:C18 H18 Cl N3 O
SMILES:Clc1cc(cnc1)c2cccc(c2)C34N=C(OC4CCCC3)N
InChi:InChI=1S/C18H18ClN3O/c19-15-9-13(10-21-11-15)12-4-3-5-14(8-12)18-7-2-1-6-16(18)23-17(20)22-18/h3-5,8-11,16H,1-2,6-7H2,(H2,20,22)/t16-,18-/m1/s1
定義日:2013-07-11
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:(3aR,7aR)-3a-[3-(5-chloropyridin-3-yl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-amine
1ZQ
1ZQ
表記:5,6-bis(4-fluorophenyl)pyridine-2,3-diol
組成式:C17 H11 F2 N O2
SMILES:Fc3ccc(c2nc(O)c(O)cc2c1ccc(F)cc1)cc3
InChi:InChI=1S/C17H11F2NO2/c18-12-5-1-10(2-6-12)14-9-15(21)17(22)20-16(14)11-3-7-13(19)8-4-11/h1-9,21H,(H,20,22)
定義日:2013-08-12
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:5,6-bis(4-fluorophenyl)pyridine-2,3-diol
A1L
A1L
表記:[2-[[(2S)-1-[bis(phenylmethyl)amino]-5-[[N-(methylcarbamoyl)carbamimidoyl]amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-diazonio-azanide
組成式:C24 H31 N9 O3
SMILES:N#[N+][N-]CC(=O)NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC
InChi:InChI=1S/C24H31N9O3/c1-27-24(36)31-23(25)28-14-8-13-20(30-21(34)15-29-32-26)22(35)33(16-18-9-4-2-5-10-18)17-19-11-6-3-7-12-19/h2-7,9-12,20H,8,13-17H2,1H3,(H,30,34)(H4,25,27,28,31,36)/t20-/m0/s1
定義日:2013-06-25
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N~2~-(azidoacetyl)-N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-L-ornithinamide
409
409
表記:N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
組成式:C18 H19 N5 O4 S
SMILES:O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C
InChi:InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1
定義日:2012-11-19
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
9KQ
9KQ
表記:2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline
組成式:C16 H11 N5
SMILES:n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4
InChi:InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H
定義日:2013-05-20
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline
21A
21A
表記:6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
組成式:C18 H12 F N5 O2
SMILES:Fc1ccc(cc1)c4nc(O)c(O)cc4c3ccc(c2nnnn2)cc3
InChi:InChI=1S/C18H12FN5O2/c19-13-7-5-11(6-8-13)16-14(9-15(25)18(26)20-16)10-1-3-12(4-2-10)17-21-23-24-22-17/h1-9,25H,(H,20,26)(H,21,22,23,24)
定義日:2013-08-14
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:6-(4-fluorophenyl)-5-[4-(1H-tetrazol-5-yl)phenyl]pyridine-2,3-diol
27B
27B
表記:1-bromonaphthalene-2-carboxylic acid
組成式:C11 H7 Br O2
SMILES:O=C(O)c2ccc1ccccc1c2Br
InChi:InChI=1S/C11H7BrO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6H,(H,13,14)
定義日:2013-04-29
最終更新日:2013-09-13
公開日:2013-09-18
識別子（ID）:1-bromonaphthalene-2-carboxylic acid
YUN
YUN
表記:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide
組成式:C17 H15 Br N4 O
SMILES:Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC
InChi:InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22)
定義日:2013-08-02
最終更新日:2013-09-06
公開日:2013-09-11
識別子（ID）:N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide

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