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3EC
3EC
Name:5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
Formula:C8 H11 N O2 S
SMILES:O=Cc1oc(cc1)CSCCN
InChi:InChI=1S/C8H11NO2S/c9-3-4-12-6-8-2-1-7(5-10)11-8/h1-2,5H,3-4,6,9H2
Definition date:2014-08-11
Last modified:2014-11-07
Release date:2014-11-12
Identifier:5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carbaldehyde
3G7
3G7
Name:(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
Formula:C25 H29 Cl N4 O4
SMILES:O=C(N2CCN(c1ccc(C(=O)C)cc1)CC2)CN4CCC(C(=O)Nc3ccc(O)c(Cl)c3)C4
InChi:InChI=1S/C25H29ClN4O4/c1-17(31)18-2-5-21(6-3-18)29-10-12-30(13-11-29)24(33)16-28-9-8-19(15-28)25(34)27-20-4-7-23(32)22(26)14-20/h2-7,14,19,32H,8-13,15-16H2,1H3,(H,27,34)/t19-/m1/s1
Definition date:2014-08-14
Last modified:2014-11-07
Release date:2014-11-12
Identifier:(3R)-1-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
3GG
3GG
Name:1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
Formula:C14 H12 N6 O
SMILES:O=C(Nc1ccccc1)Nc3ccc(c2nnnn2)cc3
InChi:InChI=1S/C14H12N6O/c21-14(15-11-4-2-1-3-5-11)16-12-8-6-10(7-9-12)13-17-19-20-18-13/h1-9H,(H2,15,16,21)(H,17,18,19,20)
Definition date:2014-08-14
Last modified:2014-11-07
Release date:2014-11-12
Identifier:1-phenyl-3-[4-(1H-tetrazol-5-yl)phenyl]urea
2M9
2M9
Name:8-methoxypyrene-1,3,6-trisulfonic acid
Formula:C17 H12 O10 S3
SMILES:O=S(=O)(O)c1cc(OC)c4c3c1ccc2c(cc(c(c23)cc4)S(=O)(=O)O)S(=O)(=O)O
InChi:InChI=1S/C17H12O10S3/c1-27-12-6-13(28(18,19)20)9-4-5-11-15(30(24,25)26)7-14(29(21,22)23)10-3-2-8(12)16(9)17(10)11/h2-7H,1H3,(H,18,19,20)(H,21,22,23)(H,24,25,26)
Definition date:2013-12-03
Last modified:2014-11-07
Release date:2014-11-12
Identifier:8-methoxypyrene-1,3,6-trisulfonic acid
0O2
0O2
Name:guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
Formula:C10 H18 N5 O20 P5
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c2N=C(N)NC1=O)C(O)C3OP(=O)(O)OP(=O)(O)O
InChi:InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:2014-11-05
Last modified:2014-11-05
Identifier:guanosine 5'-(tetrahydrogen triphosphate) 3'-(trihydrogen diphosphate)
NF1
NF1
Name:2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C18 H16 N4 O2 S
SMILES:O=C3c1c2c(ccc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:InChI=1S/C18H16N4O2S/c1-11-20-21-15(25-11)10-19-8-9-22-17(23)13-6-2-4-12-5-3-7-14(16(12)13)18(22)24/h2-7,19H,8-10H2,1H3
Definition date:2013-12-04
Last modified:2014-10-31
Release date:2014-11-05
Identifier:2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
NF6
NF6
Name:6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
Formula:C20 H21 N5 O2 S
SMILES:O=C3c1c2c(c(N(C)C)cc1)cccc2C(=O)N3CCNCc4nnc(s4)C
InChi:InChI=1S/C20H21N5O2S/c1-12-22-23-17(28-12)11-21-9-10-25-19(26)14-6-4-5-13-16(24(2)3)8-7-15(18(13)14)20(25)27/h4-8,21H,9-11H2,1-3H3
Definition date:2013-12-04
Last modified:2014-10-31
Release date:2014-11-05
Identifier:6-(dimethylamino)-2-(2-{[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino}ethyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
G10
G10
Name:(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
Formula:C27 H35 F2 N3 O7 S
SMILES:FC3(F)C4C(OC(=O)NC(Cc1ccccc1)C(O)CN(CC(C)C)S(=O)(=O)c2ccc(N)cc2)COC4OC3
InChi:InChI=1S/C27H35F2N3O7S/c1-17(2)13-32(40(35,36)20-10-8-19(30)9-11-20)14-22(33)21(12-18-6-4-3-5-7-18)31-26(34)39-23-15-37-25-24(23)27(28,29)16-38-25/h3-11,17,21-25,33H,12-16,30H2,1-2H3,(H,31,34)/t21-,22+,23-,24-,25-/m0/s1
Definition date:2014-08-07
Last modified:2014-10-31
Release date:2014-11-05
Identifier:(3R,3aS,6aS)-4,4-difluorohexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-4-{[(4-aminophenyl)sulfonyl](2-methylpropyl)amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
XDS
XDS
Name:(5S)-5-(dioxidanyl)-9-methyl-7H-purine-2,6,8-trione
Formula:C6 H6 N4 O5
SMILES:O=C2N=C1N(C(=O)NC1(OO)C(=O)N2)C
InChi:InChI=1S/C6H6N4O5/c1-10-2-6(15-14,9-5(10)13)3(11)8-4(12)7-2/h14H,1H3,(H,9,13)(H,8,11,12)/t6-/m0/s1
Definition date:2014-04-01
Last modified:2014-10-24
Release date:2014-10-29
Identifier:(5S)-5-hydroperoxy-9-methyl-5,7-dihydro-1H-purine-2,6,8(9H)-trione
883
883
Name:1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
Formula:C19 H16 F N7 O
SMILES:Fc4cc(c1cc3nc(NC(=O)NCC)nc3c(c1)c2ncccn2)cnc4
InChi:InChI=1S/C19H16FN7O/c1-2-22-19(28)27-18-25-15-8-11(12-6-13(20)10-21-9-12)7-14(16(15)26-18)17-23-4-3-5-24-17/h3-10H,2H2,1H3,(H3,22,25,26,27,28)
Definition date:2014-04-01
Last modified:2014-10-24
Release date:2014-10-29
Identifier:1-ethyl-3-[5-(5-fluoropyridin-3-yl)-7-(pyrimidin-2-yl)-1H-benzimidazol-2-yl]urea
2SU
2SU
Name:alpha-(fluoromethyl)-D-tryptophan
Formula:C12 H13 F N2 O2
SMILES:O=C(O)C(N)(CF)Cc2c1ccccc1nc2
InChi:InChI=1S/C12H13FN2O2/c13-7-12(14,11(16)17)5-8-6-15-10-4-2-1-3-9(8)10/h1-4,6,15H,5,7,14H2,(H,16,17)/t12-/m0/s1
Definition date:2014-01-24
Last modified:2014-10-24
Release date:2014-10-29
Identifier:alpha-(fluoromethyl)-D-tryptophan
2UG
2UG
Name:4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
Formula:C17 H17 N7
SMILES:n1c(ccnc1Nc2ccncc2)c3cnc(nc3CC4CC4)N
InChi:InChI=1S/C17H17N7/c18-16-21-10-13(15(23-16)9-11-1-2-11)14-5-8-20-17(24-14)22-12-3-6-19-7-4-12/h3-8,10-11H,1-2,9H2,(H2,18,21,23)(H,19,20,22,24)
Definition date:2014-05-08
Last modified:2014-10-24
Release date:2014-10-29
Identifier:4'-(cyclopropylmethyl)-N~2~-(pyridin-4-yl)-4,5'-bipyrimidine-2,2'-diamine
31O
31O
Name:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
Formula:C22 H21 Cl N4 O3
SMILES:O=C(OC)C(C)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChi:InChI=1S/C22H21ClN4O3/c1-12(22(28)30-4)19-21-26-25-13(2)27(21)18-10-9-16(29-3)11-17(18)20(24-19)14-5-7-15(23)8-6-14/h5-12,19H,1-4H3/t12-,19+/m1/s1
Definition date:2014-05-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]propanoate
31P
31P
Name:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
Formula:C23 H23 Cl N4 O3
SMILES:O=C(OC)C(CC)C3N=C(c1c(ccc(OC)c1)n2c(nnc23)C)c4ccc(Cl)cc4
InChi:InChI=1S/C23H23ClN4O3/c1-5-17(23(29)31-4)21-22-27-26-13(2)28(22)19-11-10-16(30-3)12-18(19)20(25-21)14-6-8-15(24)9-7-14/h6-12,17,21H,5H2,1-4H3/t17-,21+/m1/s1
Definition date:2014-05-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:methyl (2R)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]butanoate
PO6
PO6
Name:2-phenoxyacetamide
Formula:C8 H9 N O2
SMILES:O=C(N)COc1ccccc1
InChi:InChI=1S/C8H9NO2/c9-8(10)6-11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
Definition date:2012-07-19
Last modified:2014-10-24
Release date:2014-10-29
Identifier:2-phenoxyacetamide
3MW
3MW
Name:4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
Formula:C18 H17 N5 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3ccc(N)cc3
InChi:InChI=1S/C18H17N5O3/c19-14-6-2-13(3-7-14)17(24)21-16(18(25)22-26)12-4-8-15(9-5-12)23-11-1-10-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
Definition date:2014-09-24
Last modified:2014-10-24
Release date:2014-10-29
Identifier:4-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
3P2
3P2
Name:N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
Formula:C21 H23 N5 O
SMILES:n1ccn2c(NC(C)(C)C)c(nc2c1)c4ccc(c3c(onc3C)C)cc4
InChi:InChI=1S/C21H23N5O/c1-13-18(14(2)27-25-13)15-6-8-16(9-7-15)19-20(24-21(3,4)5)26-11-10-22-12-17(26)23-19/h6-12,24H,1-5H3
Definition date:2014-09-30
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-tert-butyl-2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]imidazo[1,2-a]pyrazin-3-amine
3SO
3SO
Name:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
Formula:C19 H19 N2 O6 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C=CC(=O)Cc3c2ccccc2nc3)C
InChi:InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
Definition date:2014-10-20
Last modified:2014-10-24
Release date:2014-10-29
Identifier:{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
R5T
R5T
Name:tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
Formula:C16 H20 N4 O4
SMILES:O=C(OC(C)(C)C)NC(c1ccc(cc1)n2nccc2)C(=O)NO
InChi:InChI=1S/C16H20N4O4/c1-16(2,3)24-15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m0/s1
Definition date:2014-09-05
Last modified:2014-10-24
Release date:2014-10-29
Identifier:tert-butyl {(1S)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}carbamate
R5V
R5V
Name:N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
Formula:C16 H20 N4 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)C(C)(C)C
InChi:InChI=1S/C16H20N4O3/c1-16(2,3)15(22)18-13(14(21)19-23)11-5-7-12(8-6-11)20-10-4-9-17-20/h4-10,13,23H,1-3H3,(H,18,22)(H,19,21)/t13-/m1/s1
Definition date:2014-09-05
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}-2,2-dimethylpropanamide
R5X
R5X
Name:3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
Formula:C18 H17 N5 O3
SMILES:O=C(NO)C(c1ccc(cc1)n2nccc2)NC(=O)c3cccc(N)c3
InChi:InChI=1S/C18H17N5O3/c19-14-4-1-3-13(11-14)17(24)21-16(18(25)22-26)12-5-7-15(8-6-12)23-10-2-9-20-23/h1-11,16,26H,19H2,(H,21,24)(H,22,25)/t16-/m1/s1
Definition date:2014-09-12
Last modified:2014-10-24
Release date:2014-10-29
Identifier:3-amino-N-{(1R)-2-(hydroxyamino)-2-oxo-1-[4-(1H-pyrazol-1-yl)phenyl]ethyl}benzamide
37O
37O
Name:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
Formula:C35 H40 N8 O4
SMILES:O=C(Nc1ccc(cc1)CN4c2nc(ncc2CN(c3cc(OC)cc(OC)c3)C4=O)Nc5ccc(cc5)N6CCN(C)CC6)CC
InChi:InChI=1S/C35H40N8O4/c1-5-32(44)37-26-8-6-24(7-9-26)22-43-33-25(23-42(35(43)45)29-18-30(46-3)20-31(19-29)47-4)21-36-34(39-33)38-27-10-12-28(13-11-27)41-16-14-40(2)15-17-41/h6-13,18-21H,5,14-17,22-23H2,1-4H3,(H,37,44)(H,36,38,39)
Definition date:2014-07-01
Last modified:2014-10-24
Release date:2014-10-29
Identifier:N-(4-{[3-(3,5-dimethoxyphenyl)-7-{[4-(4-methylpiperazin-1-yl)phenyl]amino}-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl]methyl}phenyl)propanamide
39O
39O
Name:5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
Formula:C10 H13 N3 O
SMILES:O=C2N(c1cc(c(cc1N2C)N)C)C
InChi:InChI=1S/C10H13N3O/c1-6-4-8-9(5-7(6)11)13(3)10(14)12(8)2/h4-5H,11H2,1-3H3
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:5-amino-1,3,6-trimethyl-1,3-dihydro-2H-benzimidazol-2-one
39R
39R
Name:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
Formula:C14 H12 N4
SMILES:n2nc(c1cc(ccc1)N)nc2c3ccccc3
InChi:InChI=1S/C14H12N4/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H,15H2,(H,16,17,18)
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:3-(5-phenyl-4H-1,2,4-triazol-3-yl)aniline
39U
39U
Name:2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one
Formula:C9 H13 N3 O S
SMILES:O=C1NCC(Cc2nc(sc12)N)(C)C
InChi:InChI=1S/C9H13N3OS/c1-9(2)3-5-6(7(13)11-4-9)14-8(10)12-5/h3-4H2,1-2H3,(H2,10,12)(H,11,13)
Definition date:2014-07-11
Last modified:2014-10-24
Release date:2014-10-29
Identifier:2-amino-7,7-dimethyl-5,6,7,8-tetrahydro-4H-[1,3]thiazolo[5,4-c]azepin-4-one

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數據於2024-09-11公開中

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