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018
018
Name:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
Formula:C12 H9 F3 N2 O2 S
SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2ccsc2
InChi:InChI=1S/C12H9F3N2O2S/c13-12(14,15)9-1-2-10(11(5-9)17(18)19)16-6-8-3-4-20-7-8/h1-5,7,16H,6H2
Definition date:2009-05-07
Last modified:2011-06-04
Identifier:2-nitro-N-(thiophen-3-ylmethyl)-4-(trifluoromethyl)aniline
ZZP
ZZP
Name:N-(3-{[(1Z)-3,5-DIMETHOXYCYCLOHEXA-2,4-DIEN-1-YLIDENE]AMINO}QUINOXALIN-2-YL)-4-FLUOROBENZENESULFONAMIDE
Formula:C22 H19 F N4 O4 S
SMILES:Fc1ccc(cc1)S(=O)(=O)Nc3nc4ccccc4nc3N=C2/C=C(OC)C=C(OC)C2
InChi:InChI=1S/C22H19FN4O4S/c1-30-16-11-15(12-17(13-16)31-2)24-21-22(26-20-6-4-3-5-19(20)25-21)27-32(28,29)18-9-7-14(23)8-10-18/h3-11,13H,12H2,1-2H3,(H,26,27)/b24-15+
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:N-(3-{[(1Z)-3,5-dimethoxycyclohexa-2,4-dien-1-ylidene]amino}quinoxalin-2-yl)-4-fluorobenzenesulfonamide
ZZQ
ZZQ
Name:2-{[3-(2-METHOXYPHENYL)-4-OXO-3,4,5,6,7,8-HEXAHYDROQUINAZOLIN-2-YL]SULFANYL}-N-QUINOXALIN-6-YLACETAMIDE
Formula:C25 H23 N5 O3 S
SMILES:O=C3C5=C(N=C(SCC(=O)Nc2cc1nccnc1cc2)N3c4ccccc4OC)CCCC5
InChi:InChI=1S/C25H23N5O3S/c1-33-22-9-5-4-8-21(22)30-24(32)17-6-2-3-7-18(17)29-25(30)34-15-23(31)28-16-10-11-19-20(14-16)27-13-12-26-19/h4-5,8-14H,2-3,6-7,15H2,1H3,(H,28,31)
Definition date:2009-11-09
Last modified:2011-06-04
Identifier:2-{[3-(2-methoxyphenyl)-4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl]sulfanyl}-N-quinoxalin-6-ylacetamide
PHN
PHN
Name:1,10-PHENANTHROLINE
Formula:C12 H8 N2
SMILES:n1c3c(ccc1)ccc2cccnc23
InChi:InChI=1S/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1,10-phenanthroline
NEZ
NEZ
Name:6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Formula:C18 H17 N5 O
SMILES:O=C1NC(=Nc3c1cc2c(ncn2)c3CCc4ccc(cc4)C)N
InChi:InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)
Definition date:2004-12-07
Last modified:2011-06-04
Identifier:6-amino-4-[2-(4-methylphenyl)ethyl]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
ZZV
ZZV
Name:N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
Formula:C20 H18 F N3 O4 S
SMILES:O=S(=O)(N(c2c1cccnc1c(O)c3c2CN(C3=O)Cc4ccc(F)cc4)C)C
InChi:InChI=1S/C20H18FN3O4S/c1-23(29(2,27)28)18-14-4-3-9-22-17(14)19(25)16-15(18)11-24(20(16)26)10-12-5-7-13(21)8-6-12/h3-9,25H,10-11H2,1-2H3
Definition date:2010-10-04
Last modified:2011-06-04
Identifier:N-[7-(4-fluorobenzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinolin-5-yl]-N-methylmethanesulfonamide
01G
01G
Name:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
Formula:C14 H23 N6 O15 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC4OC(n2c(nc1c2N=C(N)NC1=O)N3CCOCC3)C(O)C4O
InChi:InChI=1S/C14H23N6O15P3/c15-13-17-10-7(11(23)18-13)16-14(19-1-3-31-4-2-19)20(10)12-9(22)8(21)6(33-12)5-32-37(27,28)35-38(29,30)34-36(24,25)26/h6,8-9,12,21-22H,1-5H2,(H,27,28)(H,29,30)(H2,24,25,26)(H3,15,17,18,23)/t6-,8-,9-,12-/m1/s1
Definition date:2007-09-18
Last modified:2011-06-04
Identifier:8-morpholin-4-ylguanosine 5'-(tetrahydrogen triphosphate)
ZZW
ZZW
Name:9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
Formula:C19 H14 F N3 O2
SMILES:Fc1ccc(cc1)Cn3c4c(c2cc(ncc23)C(=O)NO)cccc4
InChi:InChI=1S/C19H14FN3O2/c20-13-7-5-12(6-8-13)11-23-17-4-2-1-3-14(17)15-9-16(19(24)22-25)21-10-18(15)23/h1-10,25H,11H2,(H,22,24)
Definition date:2010-10-04
Last modified:2011-06-04
Identifier:9-(4-fluorobenzyl)-N-hydroxy-9H-beta-carboline-3-carboxamide
UDS
UDS
Name:N-[(3-HYDROXYQUINOLIN-2-YL)CARBONYL]-D-SERINE
Formula:C13 H12 N2 O5
SMILES:O=C(O)C(NC(=O)c1nc2ccccc2cc1O)CO
InChi:InChI=1S/C13H12N2O5/c16-6-9(13(19)20)15-12(18)11-10(17)5-7-3-1-2-4-8(7)14-11/h1-5,9,16-17H,6H2,(H,15,18)(H,19,20)/t9-/m1/s1
Definition date:2010-07-14
Last modified:2011-06-04
Identifier:N-[(3-hydroxyquinolin-2-yl)carbonyl]-D-serine
SQO
SQO
Name:2-{[2-(4-Morpholinyl)ethyl]amino}-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C15 H18 N6 O2
SMILES:O=C1c2cc3nc(nc3cc2N=CN1)NCCN4CCOCC4
InChi:InChI=1S/C15H18N6O2/c22-14-10-7-12-13(8-11(10)17-9-18-14)20-15(19-12)16-1-2-21-3-5-23-6-4-21/h7-9H,1-6H2,(H2,16,19,20)(H,17,18,22)
Definition date:2009-03-04
Last modified:2011-06-04
Identifier:2-[(2-morpholin-4-ylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
XGA
XGA
Name:6-AMINO-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-3,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE
Formula:C14 H16 N5 O7 P
SMILES:O=C2c3cc1ncn(c1cc3N=C(N)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:InChI=1S/C14H16N5O7P/c15-14-17-7-2-9-8(1-6(7)13(21)18-14)16-5-19(9)12-3-10(20)11(26-12)4-25-27(22,23)24/h1-2,5,10-12,20H,3-4H2,(H2,22,23,24)(H3,15,17,18,21)/t10-,11+,12+/m0/s1
Definition date:2006-09-26
Last modified:2011-06-04
Identifier:6-amino-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
K5E
K5E
Name:(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
Formula:C14 H16 N2 O2 S
SMILES:S=C3NC1=C(C(O)CCC1)C(c2cccc(O)c2)N3
InChi:InChI=1S/C14H16N2O2S/c17-9-4-1-3-8(7-9)13-12-10(15-14(19)16-13)5-2-6-11(12)18/h1,3-4,7,11,13,17-18H,2,5-6H2,(H2,15,16,19)/t11-,13+/m1/s1
Definition date:2009-10-08
Last modified:2011-06-04
Identifier:(4S,5R)-5-hydroxy-4-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydroquinazoline-2(1H)-thione
TYX
TYX
Name:S-(2-ANILINO-2-OXOETHYL)-L-CYSTEINE
Formula:C11 H14 N2 O3 S
SMILES:O=C(Nc1ccccc1)CSCC(C(=O)O)N
InChi:InChI=1S/C11H14N2O3S/c12-9(11(15)16)6-17-7-10(14)13-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1
Definition date:2007-05-07
Last modified:2011-06-04
Identifier:S-[2-oxo-2-(phenylamino)ethyl]-L-cysteine
NTM
NTM
Name:QUINOLINIC ACID
Formula:C7 H5 N O4
SMILES:O=C(O)c1ncccc1C(=O)O
InChi:InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-8-5(4)7(11)12/h1-3H,(H,9,10)(H,11,12)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:pyridine-2,3-dicarboxylic acid
P38
P38
Name:5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Formula:C33 H32 N8 O3
SMILES:O=C(NC(/c1ccccc1)=C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ncc4)N5CCOCC5)C)c6)C
InChi:InChI=1S/C33H32N8O3/c1-21-9-10-26(38-32(42)25-11-12-34-29(17-25)40-13-15-44-16-14-40)18-28(21)39-31-30-22(2)27(19-41(30)36-20-35-31)33(43)37-23(3)24-7-5-4-6-8-24/h4-12,17-20H,3,13-16H2,1-2H3,(H,37,43)(H,38,42)(H,35,36,39)
Definition date:2008-01-16
Last modified:2011-06-04
Identifier:5-methyl-4-[(2-methyl-5-{[(2-morpholin-4-ylpyridin-4-yl)carbonyl]amino}phenyl)amino]-N-(1-phenylethenyl)pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
TZ1
TZ1
Name:N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
Formula:C16 H9 Cl N4 O S3
SMILES:Clc4ccc3c(Sc1nnc(s1)NC(=O)c2sccc2)ccnc3c4
InChi:InChI=1S/C16H9ClN4OS3/c17-9-3-4-10-11(8-9)18-6-5-12(10)24-16-21-20-15(25-16)19-14(22)13-2-1-7-23-13/h1-8H,(H,19,20,22)
Definition date:2010-07-16
Last modified:2011-06-04
Identifier:N-{5-[(7-chloroquinolin-4-yl)sulfanyl]-1,3,4-thiadiazol-2-yl}thiophene-2-carboxamide
P39
P39
Name:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Formula:C34 H35 N7 O3
SMILES:O=C(NC(c1ccccc1)C)c6c(c2n(ncnc2Nc3c(ccc(c3)NC(=O)c4cc(ccc4)N5CCOCC5)C)c6)C
InChi:InChI=1S/C34H35N7O3/c1-22-12-13-27(38-33(42)26-10-7-11-28(18-26)40-14-16-44-17-15-40)19-30(22)39-32-31-23(2)29(20-41(31)36-21-35-32)34(43)37-24(3)25-8-5-4-6-9-25/h4-13,18-21,24H,14-17H2,1-3H3,(H,37,43)(H,38,42)(H,35,36,39)/t24-/m0/s1
Definition date:2008-01-16
Last modified:2011-06-04
Identifier:5-methyl-4-[(2-methyl-5-{[(3-morpholin-4-ylphenyl)carbonyl]amino}phenyl)amino]-N-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
X1N
X1N
Name:2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
Formula:C16 H13 N5 O2 S
SMILES:[O-][N+](=O)C=4C=CCC(=Nc1ncc3c(n1)c2sc(nc2CC3)C)C=4
InChi:InChI=1S/C16H13N5O2S/c1-9-18-13-6-5-10-8-17-16(20-14(10)15(13)24-9)19-11-3-2-4-12(7-11)21(22)23/h2,4,7-8H,3,5-6H2,1H3/b19-11-
Definition date:2009-12-31
Last modified:2011-06-04
Identifier:2-methyl-N-[(1Z)-3-nitrocyclohexa-2,4-dien-1-ylidene]-4,5-dihydro[1,3]thiazolo[4,5-h]quinazolin-8-amine
SR2
SR2
Name:(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
Formula:C20 H20 Br N5 O
SMILES:Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)/C=C/CN(C)C
InChi:InChI=1S/C20H20BrN5O/c1-26(2)10-4-7-19(27)24-16-8-9-18-17(12-16)20(23-13-22-18)25-15-6-3-5-14(21)11-15/h3-9,11-13H,10H2,1-2H3,(H,24,27)(H,22,23,25)/b7-4+
Definition date:2007-08-06
Last modified:2011-06-04
Identifier:(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide
020
020
Name:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
Formula:C12 H9 F3 N2 O3
SMILES:FC(F)(F)c1ccc(c([N+]([O-])=O)c1)NCc2occc2
InChi:InChI=1S/C12H9F3N2O3/c13-12(14,15)8-3-4-10(11(6-8)17(18)19)16-7-9-2-1-5-20-9/h1-6,16H,7H2
Definition date:2009-05-07
Last modified:2011-06-04
Identifier:N-(furan-2-ylmethyl)-2-nitro-4-(trifluoromethyl)aniline
PX4
PX4
Name:1,2-DIMYRISTOYL-SN-GLYCERO-3-PHOSPHOCHOLINE
Formula:C36 H73 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCC)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCC
InChi:InChI=1S/C36H72NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37(3,4)5)45-36(39)29-27-25-23-21-19-17-15-13-11-9-7-2/h34H,6-33H2,1-5H3/p+1/t34-/m1/s1
Definition date:2004-07-27
Last modified:2011-06-04
Identifier:(4R,7R)-4-hydroxy-N,N,N-trimethyl-10-oxo-7-(tetradecanoyloxy)-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide
023
023
Name:N^2^-[(2R)-2-{(1S)-1-[FORMYL(HYDROXY)AMINO]ETHYL}-5-PHENYLPENTANOYL]-N,3-DIMETHYL-L-VALINAMIDE
Formula:C21 H33 N3 O4
SMILES:O=C(NC)C(NC(=O)C(CCCc1ccccc1)C(N(O)C=O)C)C(C)(C)C
InChi:InChI=1S/C21H33N3O4/c1-15(24(28)14-25)17(13-9-12-16-10-7-6-8-11-16)19(26)23-18(20(27)22-5)21(2,3)4/h6-8,10-11,14-15,17-18,28H,9,12-13H2,1-5H3,(H,22,27)(H,23,26)/t15-,17+,18+/m0/s1
Definition date:2009-07-22
Last modified:2011-06-04
Identifier:N~2~-[(2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl]-N,3-dimethyl-L-valinamide
RXB
RXB
Name:(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
Formula:C19 H14 N2 O6
SMILES:O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C
InChi:InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1
Definition date:2008-06-13
Last modified:2011-06-04
Identifier:(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
RXC
RXC
Name:(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
Formula:C19 H13 Cl N2 O6
SMILES:Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O
InChi:InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1
Definition date:2008-06-12
Last modified:2011-06-04
Identifier:(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate
RXD
RXD
Name:N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide
Formula:C21 H18 F N3 O6
SMILES:FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2
InChi:InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)
Definition date:2008-06-13
Last modified:2011-06-04
Identifier:N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

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数据于2024-08-07公开中

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