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W0S
W0S
表記:1-(3,4,5-trimethoxyphenyl)methanamine
組成式:C10 H15 N O3
SMILES:C(N)c1cc(c(c(c1)OC)OC)OC
InChi:InChI=1S/C10H15NO3/c1-12-8-4-7(6-11)5-9(13-2)10(8)14-3/h4-5H,6,11H2,1-3H3
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1-(3,4,5-trimethoxyphenyl)methanamine
W0V
W0V
表記:N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
組成式:C12 H15 N3 O
SMILES:n1c(CNC(=O)C(C)C)nc2c1cccc2
InChi:InChI=1S/C12H15N3O/c1-8(2)12(16)13-7-11-14-9-5-3-4-6-10(9)15-11/h3-6,8H,7H2,1-2H3,(H,13,16)(H,14,15)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-[(1H-benzimidazol-2-yl)methyl]-2-methylpropanamide
W0Y
W0Y
表記:N-methyl-4-sulfamoylbenzamide
組成式:C8 H10 N2 O3 S
SMILES:NS(c1ccc(cc1)C(NC)=O)(=O)=O
InChi:InChI=1S/C8H10N2O3S/c1-10-8(11)6-2-4-7(5-3-6)14(9,12)13/h2-5H,1H3,(H,10,11)(H2,9,12,13)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-methyl-4-sulfamoylbenzamide
NW8
NW8
表記:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
組成式:C19 H13 Cl N2
SMILES:Clc1ccc(cc1)c2cccn3cc(nc23)c4ccccc4
InChi:InChI=1S/C19H13ClN2/c20-16-10-8-14(9-11-16)17-7-4-12-22-13-18(21-19(17)22)15-5-2-1-3-6-15/h1-13H
定義日:2019-12-20
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:8-(4-chlorophenyl)-2-phenyl-imidazo[1,2-a]pyridine
W1D
W1D
表記:(4-acetylphenoxy)acetic acid
組成式:C10 H10 O4
SMILES:c1cc(ccc1OCC(O)=O)C(C)=O
InChi:InChI=1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(4-acetylphenoxy)acetic acid
W1J
W1J
表記:N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
組成式:C9 H11 N5 O2
SMILES:n2nc(NC(=O)c1ccco1)nn2CCC
InChi:InChI=1S/C9H11N5O2/c1-2-5-14-12-9(11-13-14)10-8(15)7-4-3-6-16-7/h3-4,6H,2,5H2,1H3,(H,10,12,15)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-(2-propyl-2H-tetrazol-5-yl)furan-2-carboxamide
OQ5
OQ5
表記:20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
組成式:C41 H76 N4 O12
SMILES:CCN(CC)C(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)C(O)=O
InChi:InChI=1S/C41H76N4O12/c1-3-45(4-2)39(49)34-57-32-30-55-28-26-43-38(48)33-56-31-29-54-27-25-42-36(46)24-23-35(41(52)53)44-37(47)21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-40(50)51/h35H,3-34H2,1-2H3,(H,42,46)(H,43,48)(H,44,47)(H,50,51)(H,52,53)/t35-/m0/s1
定義日:2020-03-27
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:20-[[(2~{S})-5-[2-[2-[2-[2-[2-[2-(diethylamino)-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-2-oxidanylidene-ethoxy]ethoxy]ethylamino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]amino]-20-oxidanylidene-icosanoic acid
W1M
W1M
表記:3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid
組成式:C12 H11 N3 O3
SMILES:n2c(C(=O)Nc1cc(ccc1)C(=O)O)ccn2C
InChi:InChI=1S/C12H11N3O3/c1-15-6-5-10(14-15)11(16)13-9-4-2-3-8(7-9)12(17)18/h2-7H,1H3,(H,13,16)(H,17,18)
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:3-[(1-methyl-1H-pyrazole-3-carbonyl)amino]benzoic acid
W1Y
W1Y
表記:N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
組成式:C11 H13 N3
SMILES:n1n(cc(CNC)c1)c2ccccc2
InChi:InChI=1S/C11H13N3/c1-12-7-10-8-13-14(9-10)11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:N-methyl-1-(1-phenyl-1H-pyrazol-4-yl)methanamine
W24
W24
表記:(2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide
組成式:C9 H18 N2 O3 S
SMILES:N1(CCCC(C1C)C(NC)=O)S(C)(=O)=O
InChi:InChI=1S/C9H18N2O3S/c1-7-8(9(12)10-2)5-4-6-11(7)15(3,13)14/h7-8H,4-6H2,1-3H3,(H,10,12)/t7-,8-/m0/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(2S,3S)-N,2-dimethyl-1-(methylsulfonyl)piperidine-3-carboxamide
W27
W27
表記:1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one
組成式:C12 H14 N2 O
SMILES:n1cccc2c1CC3CCC2N3C(=O)C
InChi:InChI=1S/C12H14N2O/c1-8(15)14-9-4-5-12(14)10-3-2-6-13-11(10)7-9/h2-3,6,9,12H,4-5,7H2,1H3/t9-,12+/m1/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1-[(5S,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridin-10-yl]ethan-1-one
W2M
W2M
表記:(2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
組成式:C12 H14 N2 O
SMILES:N3C2(Cc1c(cccc1)NC2=O)CCC3
InChi:InChI=1S/C12H14N2O/c15-11-12(6-3-7-13-12)8-9-4-1-2-5-10(9)14-11/h1-2,4-5,13H,3,6-8H2,(H,14,15)/t12-/m1/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(2R)-1',4'-dihydro-2'H-spiro[pyrrolidine-2,3'-quinolin]-2'-one
W2S
W2S
表記:(3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid
組成式:C12 H14 O3
SMILES:c1ccc(c(c1)C2C(C(=O)O)COC2)C
InChi:InChI=1S/C12H14O3/c1-8-4-2-3-5-9(8)10-6-15-7-11(10)12(13)14/h2-5,10-11H,6-7H2,1H3,(H,13,14)/t10-,11-/m0/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3R,4R)-4-(2-methylphenyl)oxolane-3-carboxylic acid
W2V
W2V
表記:(3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid
組成式:C13 H16 O4
SMILES:c2c(C1CCOCC1C(O)=O)cc(cc2)OC
InChi:InChI=1S/C13H16O4/c1-16-10-4-2-3-9(7-10)11-5-6-17-8-12(11)13(14)15/h2-4,7,11-12H,5-6,8H2,1H3,(H,14,15)/t11-,12-/m1/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3S,4S)-4-(3-methoxyphenyl)oxane-3-carboxylic acid
W2Y
W2Y
表記:(2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide
組成式:C8 H16 N2 O3 S
SMILES:NC(C1CCCN(S(C)(=O)=O)C1C)=O
InChi:InChI=1S/C8H16N2O3S/c1-6-7(8(9)11)4-3-5-10(6)14(2,12)13/h6-7H,3-5H2,1-2H3,(H2,9,11)/t6-,7-/m0/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(2S,3S)-2-methyl-1-(methylsulfonyl)piperidine-3-carboxamide
W34
W34
表記:(3R,4S)-4-(3-methoxyphenyl)oxan-3-amine
組成式:C12 H17 N O2
SMILES:C1(C(N)COCC1)c2cccc(c2)OC
InChi:InChI=1S/C12H17NO2/c1-14-10-4-2-3-9(7-10)11-5-6-15-8-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3/t11-,12-/m0/s1
定義日:2020-09-24
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(3R,4S)-4-(3-methoxyphenyl)oxan-3-amine
Q39
Q39
表記:1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
組成式:C17 H21 N3 O2 S2
SMILES:Cc1sc(CCC(=O)N2CCC(CC2)C(N)=O)c(n1)c3sccc3
InChi:InChI=1S/C17H21N3O2S2/c1-11-19-16(13-3-2-10-23-13)14(24-11)4-5-15(21)20-8-6-12(7-9-20)17(18)22/h2-3,10,12H,4-9H2,1H3,(H2,18,22)
定義日:2020-08-14
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:1-[3-(2-methyl-4-thiophen-2-yl-1,3-thiazol-5-yl)propanoyl]piperidine-4-carboxamide
KTQ
KTQ
表記:~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
組成式:C22 H20 N4 O3
SMILES:COc1ccc(CCNc2n3ccccc3nc2c4ccc(cc4)[N+]([O-])=O)cc1
InChi:InChI=1S/C22H20N4O3/c1-29-19-11-5-16(6-12-19)13-14-23-22-21(24-20-4-2-3-15-25(20)22)17-7-9-18(10-8-17)26(27)28/h2-12,15,23H,13-14H2,1H3
定義日:2019-06-21
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:~{N}-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)imidazo[1,2-a]pyridin-3-amine
QKT
QKT
表記:Diperodon (S-enantiomer)
組成式:C22 H27 N3 O4
SMILES:O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
InChi:InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m0/s1
定義日:2020-06-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[(2~{S})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
SMU
SMU
表記:[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese
組成式:C32 H20 Mn N4
SMILES:c45ccc6C(c1ccccc1)=C7C=CC=8C=C2N9C(C=C2)=C(C3=[N+](C(C=C3)=C4)[Mn]9(n56)[N+]7=8)c%10ccccc%10
InChi:InChI=1S/C32H20N4.Mn/c1-3-7-21(8-4-1)31-27-15-11-23(33-27)19-25-13-17-29(35-25)32(22-9-5-2-6-10-22)30-18-14-26(36-30)20-24-12-16-28(31)34-24
定義日:2020-08-13
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[5,15-diphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]manganese(2+)
QAK
QAK
表記:(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
組成式:C40 H78 O
SMILES:CC(C)CC=C[CH](C)CC=C[CH](C)CCC[CH](C)CCCC[CH](C)CCC[CH](C)CCC[CH](C)CCCC(C)(C)O
InChi:InChI=1S/C40H78O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h13,16,22,28,33-39,41H,11-12,14-15,17-21,23-27,29-32H2,1-10H3/b22-13+,28-16+/t34-,35-,36-,37+,38+,39-/m1/s1
定義日:2020-05-30
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:(6~{R},10~{S},14~{R},19~{R},23~{S},24~{E},27~{S},28~{E})-2,6,10,14,19,23,27,31-octamethyldotriaconta-24,28-dien-2-ol
TJD
TJD
表記:methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
組成式:C10 H8 N2 O3
SMILES:N2=C(C(=O)OC)c1c(cccc1)NC2=O
InChi:InChI=1S/C10H8N2O3/c1-15-9(13)8-6-4-2-3-5-7(6)11-10(14)12-8/h2-5H,1H3,(H,11,12,14)
定義日:2020-03-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:methyl 2-oxo-1,2-dihydroquinazoline-4-carboxylate
TJS
TJS
表記:2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
組成式:C9 H10 N2 O3
SMILES:C1CCCC2=C1NC(N=C2C(O)=O)=O
InChi:InChI=1S/C9H10N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H2,(H,12,13)(H,10,11,14)
定義日:2020-03-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
TJY
TJY
表記:2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
組成式:C9 H6 N2 O3
SMILES:O=C2N=C(C(=O)O)c1c(cccc1)N2
InChi:InChI=1S/C9H6N2O3/c12-8(13)7-5-3-1-2-4-6(5)10-9(14)11-7/h1-4H,(H,12,13)(H,10,11,14)
定義日:2020-03-23
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:2-oxo-1,2-dihydroquinazoline-4-carboxylic acid
D7I
D7I
表記:5,5'-(ethane-1,2-diylbis(oxy))bis(benzene-5,4,2,1,-tetrayl)hexakisphosphate
組成式:C14 H20 O26 P6
SMILES:O[P](O)(=O)Oc1cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc1OCCOc2cc(O[P](O)(O)=O)c(O[P](O)(O)=O)cc2O[P](O)(O)=O
InChi:InChI=1S/C14H20O26P6/c15-41(16,17)35-9-5-13(39-45(27,28)29)11(37-43(21,22)23)3-7(9)33-1-2-34-8-4-12(38-44(24,25)26)14(40-46(30,31)32)6-10(8)36-42(18,19)20/h3-6H,1-2H2,(H2,15,16,17)(H2,18,19,20)(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)
定義日:2019-09-04
最終更新日:2021-01-08
公開日:2021-01-13
識別子（ID）:[2,4-diphosphonooxy-5-[2-(2,4,5-triphosphonooxyphenoxy)ethoxy]phenyl] dihydrogen phosphate

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