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SDE
SDE
Name:(S,S)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
Formula:C14 H22 N5 O8 P
SMILES:n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O
InChi:InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8-,9-,10+,11+/m0/s1
Definition date:2014-01-07
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(3S,4S)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)
J99
J99
Name:(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
Formula:C23 H24 F N5 O2
SMILES:Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C5CC5)C)C
InChi:InChI=1S/C23H24FN5O2/c1-12-17-9-15(24)6-7-16(17)23(30)28(2)11-18-20(21(13-4-5-13)27-29(18)3)14-8-19(31-12)22(25)26-10-14/h6-10,12-13H,4-5,11H2,1-3H3,(H2,25,26)/t12-/m1/s1
Definition date:2014-03-13
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(10R)-7-amino-3-cyclopropyl-12-fluoro-1,10,16-trimethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
KVC
KVC
Name:(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile
Formula:C23 H18 F N7 O2
SMILES:Fc3ccc2C(=O)N(Cc1nc5ccc(C#N)cn5c1c4nc(OC(c2c3)C)c(nc4)N)C
InChi:InChI=1S/C23H18FN7O2/c1-12-16-7-14(24)4-5-15(16)23(32)30(2)11-18-20(17-9-27-21(26)22(29-17)33-12)31-10-13(8-25)3-6-19(31)28-18/h3-7,9-10,12H,11H2,1-2H3,(H2,26,27)/t12-/m1/s1
Definition date:2014-03-13
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(5R)-8-amino-3-fluoro-5,19-dimethyl-20-oxo-5,18,19,20-tetrahydro-11,7-(azeno)pyrido[2',1':2,3]imidazo[4,5-h][2,5,11]benzoxadiazacyclotetradecine-14-carbonitrile
RBD
RBD
Name:(R,R)-N6,N6-(2,3-dihydroxy-1,4-butadiyl)-2'-deoxyadenosine-5'-monophosphate
Formula:C14 H22 N5 O8 P
SMILES:n3c1c(ncnc1N2CC(O)C(O)C2)n(c3)C4OC(C(O)C4)COP(O)(O)O
InChi:InChI=1S/C14H22N5O8P/c20-7-1-11(27-10(7)4-26-28(23,24)25)19-6-17-12-13(15-5-16-14(12)19)18-2-8(21)9(22)3-18/h5-11,20-25,28H,1-4H2/t7-,8+,9+,10+,11+/m0/s1
Definition date:2014-01-07
Last modified:2014-05-23
Release date:2014-05-28
Identifier:(3R,4R)-1-{9-[(2R,4S,5R)-4-hydroxy-5-{[(trihydroxy-lambda~5~-phosphanyl)oxy]methyl}tetrahydrofuran-2-yl]-9H-purin-6-yl}pyrrolidine-3,4-diol (non-preferred name)
2YP
2YP
Name:(2R)-2-[[(1R,2S,3R,4R,5R)-4-acetamido-2-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]oxy]propanoic acid
Formula:C19 H30 N2 O12
SMILES:O=C(O)C(OC3C(OC1OC(CO)C(O)C(O)C1NC(=O)C)C2OC(OC2)C3NC(=O)C)C
InChi:InChI=1S/C19H30N2O12/c1-6(17(27)28)30-16-12(21-8(3)24)18-29-5-10(32-18)15(16)33-19-11(20-7(2)23)14(26)13(25)9(4-22)31-19/h6,9-16,18-19,22,25-26H,4-5H2,1-3H3,(H,20,23)(H,21,24)(H,27,28)/t6-,9-,10-,11-,12-,13-,14-,15-,16-,18-,19+/m1/s1
Definition date:2014-04-24
Last modified:2014-05-16
Release date:2014-05-21
Identifier:(2R)-2-{[(1R,2S,3R,4R,5R)-4-(acetylamino)-2-{[(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-6,8-dioxabicyclo[3.2.1]oct-3-yl]oxy}propanoic acid (non-preferred name)
1RF
1RF
Name:vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
Formula:C4 H13 O7 V
SMILES:O[V](OCCOCCO)(O)(O)O
InChi:InChI=1S/C4H9O3.4H2O.V/c5-1-3-7-4-2-6
Definition date:2013-05-07
Last modified:2014-05-16
Release date:2014-05-21
Identifier:vanadium(5+) hydroxide 2-(2-hydroxyethoxy)ethanolate (1:4:1)
2SH
2SH
Name:N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
Formula:C21 H25 Cl F N5 O3
SMILES:Fc1ccc(cc1Cl)C(NC(=O)N3Cc2nc(ncc2CC3)NC4CCOCC4)CO
InChi:InChI=1S/C21H25ClFN5O3/c22-16-9-13(1-2-17(16)23)19(12-29)27-21(30)28-6-3-14-10-24-20(26-18(14)11-28)25-15-4-7-31-8-5-15/h1-2,9-10,15,19,29H,3-8,11-12H2,(H,27,30)(H,24,25,26)/t19-/m1/s1
Definition date:2014-01-16
Last modified:2014-05-16
Release date:2014-05-21
Identifier:N-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-2-(tetrahydro-2H-pyran-4-ylamino)-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxamide
I0P
I0P
Name:D-MYO INOSITOL 1,4,5,6 TETRAKISPHOSPHATE
Formula:C6 H16 O18 P4
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m1/s1
Definition date:2011-11-01
Last modified:2014-05-13
Identifier:(1R,2S,3S,4R,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
K08
K08
Name:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H24 N4
SMILES:n1nnnc1CCC3=C(C(=Cc2ccc(cc2)C(C)C)c4ccccc34)C
InChi:InChI=1S/C23H24N4/c1-15(2)18-10-8-17(9-11-18)14-22-16(3)19(12-13-23-24-26-27-25-23)20-6-4-5-7-21(20)22/h4-11,14-15H,12-13H2,1-3H3,(H,24,25,26,27)/b22-14-
Definition date:2013-11-06
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
K09
K09
Name:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
Formula:C23 H23 F N4
SMILES:Fc4ccc2c(C(=C(C2=Cc1ccc(cc1)C(C)C)C)CCc3nnnn3)c4
InChi:InChI=1S/C23H23FN4/c1-14(2)17-6-4-16(5-7-17)12-21-15(3)19(10-11-23-25-27-28-26-23)22-13-18(24)8-9-20(21)22/h4-9,12-14H,10-11H2,1-3H3,(H,25,26,27,28)/b21-12-
Definition date:2013-10-17
Last modified:2014-05-09
Release date:2014-05-14
Identifier:5-(2-{(1Z)-5-fluoro-2-methyl-1-[4-(propan-2-yl)benzylidene]-1H-inden-3-yl}ethyl)-1H-tetrazole
2X4
2X4
Name:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19-/m1/s1
Definition date:2014-04-01
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'S,10a'S)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
2X5
2X5
Name:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
Formula:C19 H18 Cl N3 O3
SMILES:Clc1cc(cnc1)c5cc3c(OC4COCCC4C32N=C(OC2)N)cc5
InChi:InChI=1S/C19H18ClN3O3/c20-13-5-12(7-22-8-13)11-1-2-16-15(6-11)19(10-25-18(21)23-19)14-3-4-24-9-17(14)26-16/h1-2,5-8,14,17H,3-4,9-10H2,(H2,21,23)/t14-,17-,19+/m0/s1
Definition date:2014-04-01
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'R,10a'R)-7'-(5-chloropyridin-3-yl)-3',4',4a',10a'-tetrahydro-1'H-spiro[1,3-oxazole-4,5'-pyrano[3,4-b]chromen]-2-amine
2EX
2EX
Name:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
Formula:C20 H19 F N4 O3
SMILES:Fc1ncccc1c5cc3c(OC4C(C32N=C(N)N(C2=O)C)COCC4)cc5
InChi:InChI=1S/C20H19FN4O3/c1-25-18(26)20(24-19(25)22)13-9-11(12-3-2-7-23-17(12)21)4-5-15(13)28-16-6-8-27-10-14(16)20/h2-5,7,9,14,16H,6,8,10H2,1H3,(H2,22,24)/t14-,16-,20-/m0/s1
Definition date:2013-10-02
Last modified:2014-05-09
Release date:2014-05-14
Identifier:(4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one
NHG
NHG
Name:BIS-NORESEROLINE
Formula:C11 H14 N2 O
SMILES:Oc1cc2c(cc1)NC3NCCC23C
InChi:InChI=1S/C11H14N2O/c1-11-4-5-12-10(11)13-9-3-2-7(14)6-8(9)11/h2-3,6,10,12-14H,4-5H2,1H3/t10-,11+/m1/s1
Definition date:2011-07-24
Last modified:2014-05-08
Identifier:(3aS,8aR)-3a-methyl-1,2,3,3a,8,8a-hexahydropyrrolo[2,3-b]indol-5-ol
SXI
SXI
Name:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
Formula:C17 H20 Cl N5 O3
SMILES:O=C(O)C4NCC3C(CC(Oc1c(c(Cl)ccc1)c2nnnn2)CC3)C4
InChi:InChI=1S/C17H20ClN5O3/c18-12-2-1-3-14(15(12)16-20-22-23-21-16)26-11-5-4-9-8-19-13(17(24)25)7-10(9)6-11/h1-3,9-11,13,19H,4-8H2,(H,24,25)(H,20,21,22,23)/t9-,10+,11-,13-/m0/s1
Definition date:2013-09-11
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(3S,4aS,6S,8aR)-6-[3-chloro-2-(1H-tetrazol-5-yl)phenoxy]decahydroisoquinoline-3-carboxylic acid
2XD
2XD
Name:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
Formula:C15 H15 N3 O2
SMILES:O=C(c1ccccc1O)C=CN3CCc2cnnc2C3
InChi:InChI=1S/C15H15N3O2/c19-14-4-2-1-3-12(14)15(20)6-8-18-7-5-11-9-16-17-13(11)10-18/h1-4,6,8-9,19H,5,7,10H2,(H,16,17)/b8-6+
Definition date:2014-04-03
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(2E)-1-(2-hydroxyphenyl)-3-(2,4,5,7-tetrahydro-6H-pyrazolo[3,4-c]pyridin-6-yl)prop-2-en-1-one
2U4
2U4
Name:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
Formula:C25 H24 N6 O14 S
SMILES:O=C(O)C(N2C(=O)c1cc(O)c(O)cc1C2=O)CC(=NOCC(C=O)NC(=O)C(=NOC(C(=O)O)(C)C)/c3nc(sc3)N)/C(=O)O
InChi:InChI=1S/C25H24N6O14S/c1-25(2,23(42)43)45-30-17(13-8-46-24(26)28-13)18(35)27-9(6-32)7-44-29-12(21(38)39)5-14(22(40)41)31-19(36)10-3-15(33)16(34)4-11(10)20(31)37/h3-4,6,8-9,14,33-34H,5,7H2,1-2H3,(H2,26,28)(H,27,35)(H,38,39)(H,40,41)(H,42,43)/b29-12+,30-17-/t9-,14+/m1/s1
Definition date:2014-02-04
Last modified:2014-05-02
Release date:2014-05-07
Identifier:(4Z,8S,11E,14S)-5-(2-amino-1,3-thiazol-4-yl)-14-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-8-formyl-2-methyl-6-oxo-3,10-dioxa-4,7,11-triazatetradeca-4,11-diene-2,12,14-tricarboxylic acid
L4V
L4V
Name:13-Chloro-14,16-dihydroxy-2-methyl-2,3,4,5,9,10-hexahydrobenz[c][1]azacyclotetradecine-1,11(8H,12H)-dione
Formula:C18 H22 Cl N O4
SMILES:O=C2c1c(O)cc(O)c(Cl)c1CC(=O)CCCC=CCCCN2C
InChi:InChI=1S/C18H22ClNO4/c1-20-9-7-5-3-2-4-6-8-12(21)10-13-16(18(20)24)14(22)11-15(23)17(13)19/h2-3,11,22-23H,4-10H2,1H3/b3-2-
Definition date:2013-11-08
Last modified:2014-04-30
Release date:2014-01-29
Identifier:(6Z)-13-chloro-14,16-dihydroxy-2-methyl-3,4,5,8,9,10-hexahydro-2-benzazacyclotetradecine-1,11(2H,12H)-dione
676
676
Name:N-[(1S)-2-AMINO-1-PHENYLETHYL]-2-[(4S)-7-(2-FLUORO-4-PYRIDINYL)-1-OXO-1,2,3,4-TETRAHYDROPYRROLO[1,2-A]PYRAZIN-4-YL]ACETAMIDE
Formula:C22 H22 F N5 O2
SMILES:Fc4nccc(c1cn2c(c1)C(=O)NCC2CC(=O)NC(c3ccccc3)CN)c4
InChi:InChI=1S/C22H22FN5O2/c23-20-9-15(6-7-25-20)16-8-19-22(30)26-12-17(28(19)13-16)10-21(29)27-18(11-24)14-4-2-1-3-5-14/h1-9,13,17-18H,10-12,24H2,(H,26,30)(H,27,29)/t17-,18+/m0/s1
Definition date:2013-07-29
Last modified:2014-04-29
Release date:2013-10-30
Identifier:N-[(1S)-2-amino-1-phenylethyl]-2-[(4S)-7-(2-fluoropyridin-4-yl)-1-oxo-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazin-4-yl]acetamide
PVW
PVW
Name:3-(2-METHOXYETHYL)-2-THIOXO-1,2,3,7-TETRAHYDRO-6H-PURIN-6-ONE
Formula:C8 H10 N4 O2 S
SMILES:O=C2c1c(ncn1)N(C(=S)N2)CCOC
InChi:InChI=1S/C8H10N4O2S/c1-14-3-2-12-6-5(9-4-10-6)7(13)11-8(12)15/h4H,2-3H2,1H3,(H,9,10)(H,11,13,15)
Definition date:2011-06-21
Last modified:2014-04-29
Identifier:3-(2-methoxyethyl)-2-thioxo-1,2,3,7-tetrahydro-6H-purin-6-one
LTB
LTB
Name:LEUKOTRIENE B4
Formula:C20 H32 O4
SMILES:O=C(O)CCCC(O)C=C/C=C/C=C/C(O)CC=C/CCCCC
InChi:InChI=1S/C20H32O4/c1-2-3-4-5-6-9-13-18(21)14-10-7-8-11-15-19(22)16-12-17-20(23)24/h6-11,14-15,18-19,21-22H,2-5,12-13,16-17H2,1H3,(H,23,24)/b8-7+,9-6-,14-10+,15-11-/t18-,19-/m1/s1
Definition date:2011-07-19
Last modified:2014-04-28
Identifier:(5S,6Z,8E,10E,12R,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoic acid
L5S
L5S
Name:13-methyl-7-phenyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
Formula:C15 H12 N4 S
SMILES:N2=C(c3ccsc3n1c(nnc1C)C2)c4ccccc4
InChi:InChI=1S/C15H12N4S/c1-10-17-18-13-9-16-14(11-5-3-2-4-6-11)12-7-8-20-15(12)19(10)13/h2-8H,9H2,1H3
Definition date:2013-09-17
Last modified:2014-04-28
Release date:2013-10-02
Identifier:9-methyl-4-phenyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine
QMR
QMR
Name:VARENICLINE
Formula:C13 H13 N3
SMILES:n1c2cc3c(cc2ncc1)C4CNCC3C4
InChi:InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
Definition date:2012-01-19
Last modified:2014-04-28
Identifier:(6R,10S)-7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline
1WX
1WX
Name:{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
Formula:C16 H9 Br Cl F4 N O4
SMILES:Fc1c(c(F)c(F)c(Br)c1F)CNC(=O)c2ccc(Cl)cc2OCC(=O)O
InChi:InChI=1S/C16H9BrClF4NO4/c17-11-14(21)12(19)8(13(20)15(11)22)4-23-16(26)7-2-1-6(18)3-9(7)27-5-10(24)25/h1-3H,4-5H2,(H,23,26)(H,24,25)
Definition date:2013-07-17
Last modified:2014-04-25
Release date:2014-04-30
Identifier:{2-[(4-bromo-2,3,5,6-tetrafluorobenzyl)carbamoyl]-5-chlorophenoxy}acetic acid
2RW
2RW
Name:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:C15 H23 N5 O12 P2
SMILES:O=P(OCC1OCCC1O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H23N5O12P2/c16-13-10-14(18-5-17-13)20(6-19-10)15-12(23)11(22)9(31-15)4-30-34(26,27)32-33(24,25)29-3-8-7(21)1-2-28-8/h5-9,11-12,15,21-23H,1-4H2,(H,24,25)(H,26,27)(H2,16,17,18)/t7-,8+,9+,11+,12+,15+/m0/s1
Definition date:2014-01-14
Last modified:2014-04-25
Release date:2014-04-30
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S)-3-hydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

222415

数据于2024-07-10公开中

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