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POF
POF
表記:(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
組成式:C24 H27 N3 O5 S
SMILES:O=S(=O)(Oc1cc3c(cc1)C2CCC4(C(=O)N(C(=O)CC4C2CC3)Cc5cccnc5)C)N
InChi:InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1
定義日:2008-02-12
最終更新日:2011-06-04
識別子（ID）:(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate
SX8
SX8
表記:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
組成式:C18 H13 N7 S
SMILES:n3c(ccc4nnc(Sc2cc1cccnc1cc2)n34)c5cn(nc5)C
InChi:InChI=1S/C18H13N7S/c1-24-11-13(10-20-24)16-6-7-17-21-22-18(25(17)23-16)26-14-4-5-15-12(9-14)3-2-8-19-15/h2-11H,1H3
定義日:2008-07-09
最終更新日:2011-06-04
識別子（ID）:6-{[6-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl}quinoline
TR1
TR1
表記:2-(2-{2-[(BIPHENYL-4-YLMETHYL)-AMINO]-3-MERCAPTO-PENTANOYLAMINO}-ACETYLAMINO)-3-METHYL-BUTYRIC ACID METHYL ESTER
組成式:C24 H31 N3 O4 S
SMILES:O=C(OC)C(NC(=O)CNC(=O)C(NCc1ccc(cc1)c2ccccc2)CS)C(C)C
InChi:InChI=1S/C24H31N3O4S/c1-16(2)22(24(30)31-3)27-21(28)14-26-23(29)20(15-32)25-13-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,16,20,22,25,32H,13-15H2,1-3H3,(H,26,29)(H,27,28)/t20-,22-/m0/s1
定義日:1999-08-03
最終更新日:2011-06-04
識別子（ID）:methyl N-(biphenyl-4-ylmethyl)-L-cysteinylglycyl-L-valinate
TCL
TCL
表記:TRICLOSAN
組成式:C12 H7 Cl3 O2
SMILES:Clc2cc(Cl)ccc2Oc1ccc(Cl)cc1O
InChi:InChI=1S/C12H7Cl3O2/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,16H
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:5-chloro-2-(2,4-dichlorophenoxy)phenol
X8Z
X8Z
表記:L-CAPTOPRIL
組成式:C9 H15 N O3 S
SMILES:O=C(O)C1N(C(=O)C(C)CS)CCC1
InChi:InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
定義日:2010-03-14
最終更新日:2011-06-04
識別子（ID）:1-[(2S)-2-methyl-3-sulfanylpropanoyl]-L-proline
TCR
TCR
表記:CYCLOMETHYLTRYPTOPHAN
組成式:C12 H12 N2 O2
SMILES:O=C(O)C3NCc1c(c2c(n1)cccc2)C3
InChi:InChI=1S/C12H12N2O2/c15-12(16)10-5-8-7-3-1-2-4-9(7)14-11(8)6-13-10/h1-4,10,13-14H,5-6H2,(H,15,16)/t10-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3S)-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
PP4
PP4
表記:METHYL (2S)-[1-((N-FORMYL)-L-VALYL)AMINO-2-(2-NAPHTHYL)ETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
組成式:C28 H32 N2 O7 P
SMILES:O=CNC(C(=O)NC(Cc2cc1ccccc1cc2)P([O-])(=O)OC(C(=O)OC)Cc3ccccc3)C(C)C
InChi:InChI=1S/C28H33N2O7P/c1-19(2)26(29-18-31)27(32)30-25(17-21-13-14-22-11-7-8-12-23(22)15-21)38(34,35)37-24(28(33)36-3)16-20-9-5-4-6-10-20/h4-15,18-19,24-26H,16-17H2,1-3H3,(H,29,31)(H,30,32)(H,34,35)/p-1/t24-,25+,26-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-[(1R)-1-{[(1S)-1-benzyl-2-methoxy-2-oxoethoxy]phosphinato}-2-naphthalen-2-ylethyl]-N~2~-formyl-L-valinamide
PP5
PP5
表記:METHYL (2S)-[1-((N-(NAPHTHALENEACETYL))-L-VALYL)AMINOMETHYL)HYDROXYPHOSPHINYLOXY]-3-PHENYL PROPANOATE
組成式:C28 H32 N2 O7 P
SMILES:O=C(NC(C(=O)NCP([O-])(=O)OC(C(=O)OC)Cc1ccccc1)C(C)C)Cc3c2ccccc2ccc3
InChi:InChI=1S/C28H33N2O7P/c1-19(2)26(30-25(31)17-22-14-9-13-21-12-7-8-15-23(21)22)27(32)29-18-38(34,35)37-24(28(33)36-3)16-20-10-5-4-6-11-20/h4-15,19,24,26H,16-18H2,1-3H3,(H,29,32)(H,30,31)(H,34,35)/p-1/t24-,26-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N-({[(1S)-1-benzyl-2-methoxy-2-oxoethoxy]phosphinato}methyl)-N~2~-(naphthalen-1-ylacetyl)-L-valinamide
SY1
SY1
表記:2-({2-[(3R)-3-AMINOPIPERIDIN-1-YL]-4-OXOQUINAZOLIN-3(4H)-YL}METHYL)BENZONITRILE
組成式:C21 H21 N5 O
SMILES:N#Cc1ccccc1CN2C(=O)c4c(N=C2N3CCCC(N)C3)cccc4
InChi:InChI=1S/C21H21N5O/c22-12-15-6-1-2-7-16(15)13-26-20(27)18-9-3-4-10-19(18)24-21(26)25-11-5-8-17(23)14-25/h1-4,6-7,9-10,17H,5,8,11,13-14,23H2/t17-/m1/s1
定義日:2007-03-08
最終更新日:2011-06-04
識別子（ID）:2-({2-[(3R)-3-aminopiperidin-1-yl]-4-oxoquinazolin-3(4H)-yl}methyl)benzonitrile
ZS4
ZS4
表記:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
組成式:C19 H21 F2 N7 O2
SMILES:FC(F)c2nc1ccccc1n2c3nc(nc(n3)N4CCOCC4)N5CCOCC5
InChi:InChI=1S/C19H21F2N7O2/c20-15(21)16-22-13-3-1-2-4-14(13)28(16)19-24-17(26-5-9-29-10-6-26)23-18(25-19)27-7-11-30-12-8-27/h1-4,15H,5-12H2
定義日:2009-11-09
最終更新日:2011-06-04
識別子（ID）:2-(difluoromethyl)-1-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)-1H-benzimidazole
S48
S48
表記:METHYL N-{(3S)-1-[(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-6-PHENYL-1,2,3,4-TETRAHYDROQUINOLIN-3-YL}-N-[(1-METHYL-1H-IMIDAZOL-4-YL)SULFONYL]GLYCINATE
組成式:C27 H30 N6 O4 S
SMILES:O=S(=O)(c1ncn(c1)C)N(C4Cc3c(ccc(c2ccccc2)c3)N(C4)Cc5cncn5C)CC(=O)OC
InChi:InChI=1S/C27H30N6O4S/c1-30-16-26(29-19-30)38(35,36)33(17-27(34)37-3)23-12-22-11-21(20-7-5-4-6-8-20)9-10-25(22)32(14-23)15-24-13-28-18-31(24)2/h4-11,13,16,18-19,23H,12,14-15,17H2,1-3H3/t23-/m0/s1
定義日:2006-09-21
最終更新日:2011-06-04
識別子（ID）:methyl N-{(3S)-1-[(1-methyl-1H-imidazol-5-yl)methyl]-6-phenyl-1,2,3,4-tetrahydroquinolin-3-yl}-N-[(1-methyl-1H-imidazol-4-yl)sulfonyl]glycinate
TDC
TDC
表記:5A,6-ANHYDROTETRACYCLINE
組成式:C22 H22 N2 O7
SMILES:O=C(N)C3=C(O)C(N(C)C)C4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
InChi:InChI=1S/C22H22N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,11,16,25-27,31H,7H2,1-3H3,(H2,23,30)/t11-,16-,22-/m0/s1
定義日:2008-01-02
最終更新日:2011-06-04
識別子（ID）:(4S,4aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
Q4A
Q4A
表記:N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
組成式:C28 H38 N6 O2
SMILES:O(c5cc1c(nc(nc1NC3CCN(Cc2ccccc2)CC3)N4CCCN(C)CC4)cc5OC)C
InChi:InChI=1S/C28H38N6O2/c1-32-12-7-13-34(17-16-32)28-30-24-19-26(36-3)25(35-2)18-23(24)27(31-28)29-22-10-14-33(15-11-22)20-21-8-5-4-6-9-21/h4-6,8-9,18-19,22H,7,10-17,20H2,1-3H3,(H,29,30,31)
定義日:2009-01-06
最終更新日:2011-06-04
識別子（ID）:N-(1-benzylpiperidin-4-yl)-6,7-dimethoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine
SYE
SYE
表記:(quinolin-2-ylmethyl)phosphonic acid
組成式:C10 H10 N O3 P
SMILES:O=P(O)(O)Cc1nc2ccccc2cc1
InChi:InChI=1S/C10H10NO3P/c12-15(13,14)7-9-6-5-8-3-1-2-4-10(8)11-9/h1-6H,7H2,(H2,12,13,14)
定義日:2010-09-14
最終更新日:2011-06-04
識別子（ID）:(quinolin-2-ylmethyl)phosphonic acid
PPJ
PPJ
表記:N-(HYDROXY{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)NORVALINE
組成式:C13 H19 N2 O8 P
SMILES:O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CC(O)C
InChi:InChI=1S/C13H19N2O8P/c1-7(16)3-11(13(18)19)15-5-10-9(6-23-24(20,21)22)4-14-8(2)12(10)17/h4-5,7,11,16-17H,3,6H2,1-2H3,(H,18,19)(H2,20,21,22)/b15-5+/t7-,11-/m0/s1
定義日:2000-09-26
最終更新日:2011-06-04
識別子（ID）:(E,4S)-4-hydroxy-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-norvaline
NN2
NN2
表記:1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE
組成式:C21 H18 F N3 O4 S
SMILES:Fc3cc4C(O)=C(C2=Nc1c(cccc1)S(=O)(=O)N2)C(=O)N(c4cc3)CCC5CC5
InChi:InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)
定義日:2006-04-10
最終更新日:2011-06-04
識別子（ID）:1-(2-cyclopropylethyl)-3-(1,1-dioxido-2H-1,2,4-benzothiadiazin-3-yl)-6-fluoro-4-hydroxyquinolin-2(1H)-one
PPX
PPX
表記:[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE
組成式:C21 H27 N5 O2
SMILES:O=C(NCCNc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:D-phenylalanyl-N-[2-(pyridin-4-ylamino)ethyl]-L-prolinamide
PB9
PB9
表記:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
組成式:C28 H33 N7 O4 S
SMILES:O=C(OC)N1CCC(CC1)CN(C3Cc2c(ccc(C#N)c2)N(C3)Cc4cncn4C)S(=O)(=O)c5ncccc5
InChi:InChI=1S/C28H33N7O4S/c1-32-20-30-16-25(32)19-34-18-24(14-23-13-22(15-29)6-7-26(23)34)35(40(37,38)27-5-3-4-10-31-27)17-21-8-11-33(12-9-21)28(36)39-2/h3-7,10,13,16,20-21,24H,8-9,11-12,14,17-19H2,1-2H3/t24-/m0/s1
定義日:2007-10-30
最終更新日:2011-06-04
識別子（ID）:methyl 4-{[{(3S)-6-cyano-1-[(1-methyl-1H-imidazol-5-yl)methyl]-1,2,3,4-tetrahydroquinolin-3-yl}(pyridin-2-ylsulfonyl)amino]methyl}piperidine-1-carboxylate
XAE
XAE
表記:3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3H-IMIDAZO[4,5-G]QUINAZOLIN-8-AMINE
組成式:C14 H16 N5 O6 P
SMILES:O=P(O)(O)OCC4OC(n3cnc2cc1c(ncnc1cc23)N)CC4O
InChi:InChI=1S/C14H16N5O6P/c15-14-7-1-9-10(2-8(7)16-5-17-14)19(6-18-9)13-3-11(20)12(25-13)4-24-26(21,22)23/h1-2,5-6,11-13,20H,3-4H2,(H2,15,16,17)(H2,21,22,23)/t11-,12+,13+/m0/s1
定義日:2006-09-26
最終更新日:2011-06-04
識別子（ID）:3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3H-imidazo[4,5-g]quinazolin-8-amine
S55
S55
表記:METHYL (2S,3R,4S)-3-ETHYL-2-(BETA-D-GLUCOPYRANOSYLOXY)-4-[(1S)-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLIN-1-YLMETHYL]-3,4-DIHYDRO-2H-PYRAN-5-CARBOXYLATE
組成式:C27 H36 N2 O9
SMILES:O=C(OC)C2=COC(OC1OC(C(O)C(O)C1O)CO)C(CC)C2CC5c4nc3ccccc3c4CCN5
InChi:InChI=1S/C27H36N2O9/c1-3-13-16(10-19-21-15(8-9-28-19)14-6-4-5-7-18(14)29-21)17(25(34)35-2)12-36-26(13)38-27-24(33)23(32)22(31)20(11-30)37-27/h4-7,12-13,16,19-20,22-24,26-33H,3,8-11H2,1-2H3/t13-,16+,19+,20-,22-,23+,24-,26+,27+/m1/s1
定義日:2007-01-26
最終更新日:2011-06-04
識別子（ID）:methyl (2S,3R,4S)-3-ethyl-2-(beta-D-glucopyranosyloxy)-4-[(1S)-2,3,4,9-tetrahydro-1H-beta-carbolin-1-ylmethyl]-3,4-dihydro-2H-pyran-5-carboxylate
ZAM
ZAM
表記:3-[(ACETYL-METHYL-AMINO)-METHYL]-4-AMINO-N-METHYL-N-(1-METHYL-1H-INDOL-2-YLMETHYL)-BENZAMIDE
組成式:C22 H26 N4 O2
SMILES:O=C(N(C)Cc1c(N)ccc(c1)C(=O)N(C)Cc3cc2ccccc2n3C)C
InChi:InChI=1S/C22H26N4O2/c1-15(27)24(2)13-18-11-17(9-10-20(18)23)22(28)25(3)14-19-12-16-7-5-6-8-21(16)26(19)4/h5-12H,13-14,23H2,1-4H3
定義日:2002-06-18
最終更新日:2011-06-04
識別子（ID）:3-{[acetyl(methyl)amino]methyl}-4-amino-N-methyl-N-[(1-methyl-1H-indol-2-yl)methyl]benzamide
WBT
WBT
表記:3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE
組成式:C26 H25 F N4 O2
SMILES:O=C(Nc2ccc1ccn(c1c2)CCc3ccncc3)c4cc(cc(F)c4)N5CCOCC5
InChi:InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)
定義日:2004-11-05
最終更新日:2011-06-04
識別子（ID）:3-fluoro-5-morpholin-4-yl-N-[1-(2-pyridin-4-ylethyl)-1H-indol-6-yl]benzamide
OI1
OI1
表記:3-(4-HYDROXYBENZYL)-2-[1-({[2-(4-HYDROXYPHENYL)ETHYL]AMINO}CARBONYL)BUTYL]-4-OXO-3,6,11,11A-TETRAHYDRO-4H-PYRAZINO[1,2-B]ISOQUINOLIN-2-IUM-1-OLATE
組成式:C32 H35 N3 O5
SMILES:O=C(NCCc1ccc(O)cc1)C([N+]2=C([O-])C5N(C(=O)C2Cc3ccc(O)cc3)Cc4c(cccc4)C5)CCC
InChi:InChI=1S/C32H35N3O5/c1-2-5-27(30(38)33-17-16-21-8-12-25(36)13-9-21)35-29(18-22-10-14-26(37)15-11-22)31(39)34-20-24-7-4-3-6-23(24)19-28(34)32(35)40/h3-4,6-15,27-29H,2,5,16-20H2,1H3,(H3,33,36,37,38)/t27-,28-,29-/m0/s1
定義日:2003-09-09
最終更新日:2011-06-04
識別子（ID）:(3S,11aS)-3-(4-hydroxybenzyl)-2-[(1S)-1-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}butyl]-4-oxo-3,6,11,11a-tetrahydro-4H-pyrazino[1,2-b]isoquinolin-2-ium-1-olate
PC
PC
表記:PHOSPHOCHOLINE
組成式:C5 H15 N O4 P
SMILES:O=P(O)(O)OCC[N+](C)(C)C
InChi:InChI=1S/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:N,N,N-trimethyl-2-(phosphonooxy)ethanaminium
0AH
0AH
表記:O-(bromoacetyl)-L-serine
組成式:C5 H8 Br N O4
SMILES:BrCC(=O)OCC(C(=O)O)N
InChi:InChI=1S/C5H8BrNO4/c6-1-4(8)11-2-3(7)5(9)10/h3H,1-2,7H2,(H,9,10)/t3-/m0/s1
定義日:2007-11-11
最終更新日:2011-06-04
識別子（ID）:O-(bromoacetyl)-L-serine

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件を2024-08-07に公開中

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