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ETR
ETR
Name:N-ETHYL RETINAMIDE
Formula:C22 H33 N O
SMILES:O=C(NCC)C=C(C=CC=C(C=CC1=C(CCCC1(C)C)C)C)C
InChi:InChI=1S/C22H33NO/c1-7-23-21(24)16-18(3)11-8-10-17(2)13-14-20-19(4)12-9-15-22(20,5)6/h8,10-11,13-14,16H,7,9,12,15H2,1-6H3,(H,23,24)/b11-8+,14-13+,17-10+,18-16+
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:15-(ethylamino)retinal
EXO
EXO
Name:(1R,2S,3S,4R)-5-METHYLENECYCLOHEXANE-1,2,3,4-TETRAOL
Formula:C7 H12 O4
SMILES:OC1CC(=C)/C(O)C(O)C1O
InChi:InChI=1S/C7H12O4/c1-3-2-4(8)6(10)7(11)5(3)9/h4-11H,1-2H2/t4-,5-,6+,7+/m1/s1
Definition date:2006-04-28
Last modified:2011-06-04
Identifier:(1R,2S,3S,4R)-5-methylidenecyclohexane-1,2,3,4-tetrol
F10
F10
Name:2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE
Formula:C18 H14 F N3 O
SMILES:Fc1ccccc1c4nccc(c3cc2C(=O)NCCc2n3)c4
InChi:InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)
Definition date:2007-04-18
Last modified:2011-06-04
Identifier:2-[2-(2-fluorophenyl)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[3,2-c]pyridin-4-one
F11
F11
Name:N,N'-DI-1,2,3,4-TETRAHYDROACRIDIN-9-YLPENTANE-1,5-DIAMINE
Formula:C31 H36 N4
SMILES:n2c1c(cccc1)c(c3c2CCCC3)NCCCCCNc4c6c(nc5c4CCCC5)cccc6
InChi:InChI=1S/C31H36N4/c1(10-20-32-30-22-12-2-6-16-26(22)34-27-17-7-3-13-23(27)30)11-21-33-31-24-14-4-8-18-28(24)35-29-19-9-5-15-25(29)31/h2,4,6,8,12,14,16,18H,1,3,5,7,9-11,13,15,17,19-21H2,(H,32,34)(H,33,35)
Definition date:2006-05-08
Last modified:2011-06-04
Identifier:N,N'-di-1,2,3,4-tetrahydroacridin-9-ylpentane-1,5-diamine
F13
F13
Name:3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
Formula:C14 H10 F N5 O
SMILES:Fc1cccc(c1)C(=O)Nc2cccc(c2)c3nnnn3
InChi:InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)
Definition date:2009-02-03
Last modified:2011-06-04
Identifier:3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide
F2P
F2P
Name:1,6-DI-O-PHOSPHONO-D-ALLITOL
Formula:C6 H16 O12 P2
SMILES:O=P(O)(O)OCC(O)C(O)C(O)C(O)COP(=O)(O)O
InChi:InChI=1S/C6H16O12P2/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16/h3-10H,1-2H2,(H2,11,12,13)(H2,14,15,16)/t3-,4+,5-,6+
Definition date:2004-09-27
Last modified:2011-06-04
Identifier:1,6-di-O-phosphono-D-allitol
I02
I02
Name:3-{5-[(1R)-1-AMINO-1-METHYL-2-PHENYLETHYL]-1,3,4-OXADIAZOL-2-YL}-N-[(1R)-1-(4-FLUOROPHENYL)ETHYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
Formula:C28 H30 F N5 O4 S
SMILES:Fc1ccc(cc1)C(NC(=O)c4cc(c2nnc(o2)C(N)(C)Cc3ccccc3)cc(N(C)S(=O)(=O)C)c4)C
InChi:InChI=1S/C28H30FN5O4S/c1-18(20-10-12-23(29)13-11-20)31-25(35)21-14-22(16-24(15-21)34(3)39(4,36)37)26-32-33-27(38-26)28(2,30)17-19-8-6-5-7-9-19/h5-16,18H,17,30H2,1-4H3,(H,31,35)/t18-,28-/m1/s1
Definition date:2006-10-25
Last modified:2011-06-04
Identifier:3-{5-[(1R)-1-amino-1-methyl-2-phenylethyl]-1,3,4-oxadiazol-2-yl}-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
I40
I40
Name:9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
Formula:C20 H19 I N2
SMILES:Ic1cccc(c1)CNc2c4c(nc3c2CCCC3)cccc4
InChi:InChI=1S/C20H19IN2/c21-15-7-5-6-14(12-15)13-22-20-16-8-1-3-10-18(16)23-19-11-4-2-9-17(19)20/h1,3,5-8,10,12H,2,4,9,11,13H2,(H,22,23)
Definition date:1999-11-17
Last modified:2011-06-04
Identifier:N-(3-iodobenzyl)-1,2,3,4-tetrahydroacridin-9-amine
I4A
I4A
Name:5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
Formula:C22 H22 N2 O3
SMILES:O=C(N)c1cc(ccc1)Cn2c4c(c3c2CCCCC3)cccc4C(=O)O
InChi:InChI=1S/C22H22N2O3/c23-21(25)15-7-4-6-14(12-15)13-24-19-11-3-1-2-8-16(19)17-9-5-10-18(20(17)24)22(26)27/h4-7,9-10,12H,1-3,8,11,13H2,(H2,23,25)(H,26,27)
Definition date:2009-01-13
Last modified:2011-06-04
Identifier:5-(3-carbamoylbenzyl)-5,6,7,8,9,10-hexahydrocyclohepta[b]indole-4-carboxylic acid
I4P
I4P
Name:(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSPHATE
Formula:C6 H16 O18 P4
SMILES:O=P(OC1C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-3(21-25(9,10)11)5(23-27(15,16)17)2(8)6(24-28(18,19)20)4(1)22-26(12,13)14/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4+,5-,6+
Definition date:2005-03-18
Last modified:2011-06-04
Identifier:(1R,2R,3r,4S,5S,6s)-3,6-dihydroxycyclohexane-1,2,4,5-tetrayl tetrakis[dihydrogen (phosphate)]
I5P
I5P
Name:INOSITOL-(1,3,4,5,6)-PENTAKISPHOSPHATE
Formula:C6 H17 O21 P5
SMILES:O=P(OC1C(OP(=O)(O)O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O
InChi:InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2-,3-,4+,5+,6+/m0/s1
Definition date:2000-08-04
Last modified:2011-06-04
Identifier:(1S,2R,3S,4R,5S,6R)-6-hydroxycyclohexane-1,2,3,4,5-pentayl pentakis[dihydrogen (phosphate)]
I7T
I7T
Name:7-IODOTETRACYCLINE
Formula:C21 H21 I N2 O7
SMILES:O=C(N)C1=C(O)C(N(C)C)C2CC4C(=C(O)C2(O)C1=O)C(=O)c3c(O)ccc(I)c3C4
InChi:InChI=1S/C21H21IN2O7/c1-24(2)15-9-6-7-5-8-10(22)3-4-11(25)13(8)16(26)12(7)18(28)21(9,31)19(29)14(17(15)27)20(23)30/h3-4,7,9,15,25,27-28,31H,5-6H2,1-2H3,(H2,23,30)/t7-,9-,15-,21-/m0/s1
Definition date:2010-04-05
Last modified:2011-06-04
Identifier:(4S,4aS,5aR,12aS)-4-(dimethylamino)-3,10,12,12a-tetrahydroxy-7-iodo-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
IDI
IDI
Name:7-IODO-1,2,3,4-TETRAHYDRO-ISOQUINOLINE
Formula:C9 H10 I N
SMILES:Ic1ccc2c(c1)CNCC2
InChi:InChI=1S/C9H10IN/c10-9-2-1-7-3-4-11-6-8(7)5-9/h1-2,5,11H,3-4,6H2
Definition date:2002-12-02
Last modified:2011-06-04
Identifier:7-iodo-1,2,3,4-tetrahydroisoquinoline
4DM
4DM
Name:(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
Formula:C20 H17 N O7
SMILES:O=C(N)C3=C(O)CC4Cc2c(c1cccc(O)c1c(O)c2C(=O)C4(O)C3=O)C
InChi:InChI=1S/C20H17NO7/c1-7-9-3-2-4-11(22)13(9)16(24)14-10(7)5-8-6-12(23)15(19(21)27)18(26)20(8,28)17(14)25/h2-4,8,22-24,28H,5-6H2,1H3,(H2,21,27)/t8-,20-/m0/s1
Definition date:2009-01-06
Last modified:2011-06-04
Identifier:(4aS,12aS)-3,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-1,4,4a,5,12,12a-hexahydrotetracene-2-carboxamide
4QC
4QC
Name:3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE
Formula:C29 H26 F3 N5 O2
SMILES:FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5
InChi:InChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)
Definition date:2006-02-22
Last modified:2011-06-04
Identifier:3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide
IH1
IH1
Name:2-[2-(4-BROMO-BENZENESULFONYL)-ETHYL]-1-3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
Formula:C23 H29 Br N6 O5 S
SMILES:Brc1ccc(cc1)S(=O)(=O)CCN2C(=O)N4N(C2=O)CC=CC4C(=O)NCC3CCC(C(=[N@H])N)CC3
InChi:InChI=1S/C23H29BrN6O5S/c24-17-7-9-18(10-8-17)36(34,35)13-12-28-22(32)29-11-1-2-19(30(29)23(28)33)21(31)27-14-15-3-5-16(6-4-15)20(25)26/h1-2,7-10,15-16,19H,3-6,11-14H2,(H3,25,26)(H,27,31)/t15-,16-,19-/m0/s1
Definition date:1999-10-13
Last modified:2011-06-04
Identifier:(5S)-2-{2-[(4-bromophenyl)sulfonyl]ethyl}-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
IH2
IH2
Name:2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4]TRIAZOLO [1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID(4-CARBAMIMIDOYL-CYCLOHEXYLMETHYL)-AMIDE
Formula:C30 H36 N6 O3
SMILES:O=C(NCC1CCC(C(=[N@H])N)CC1)C3C=C(CN2C(=O)N(C(=O)N23)CC(c4ccccc4)c5ccccc5)C
InChi:InChI=1S/C30H36N6O3/c1-20-16-26(28(37)33-17-21-12-14-24(15-13-21)27(31)32)36-30(39)34(29(38)35(36)18-20)19-25(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-11,16,21,24-26H,12-15,17-19H2,1H3,(H3,31,32)(H,33,37)/t21-,24-,26-/m0/s1
Definition date:1999-10-13
Last modified:2011-06-04
Identifier:(5S)-N-[(trans-4-carbamimidoylcyclohexyl)methyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
IH3
IH3
Name:2-(2,2-DIPHENYL-ETHYL)-7-METHYL-1,3-DIOXO-2,3,5,8-TETRAHYDRO-1H-[1,2,4] TRIAZOLO[1,2-A]PYRIDAZINE-5-CARBOXYLIC ACID [4-(2-AMINO-3H-IMIDAZOL-4-YL)-CYCLOHEXYL]-AMIDE
Formula:C31 H35 N7 O3
SMILES:O=C1N(C(=O)N2N1C(C=C(C)C2)C(=O)NC4CCC(c3cnc(N)n3)CC4)CC(c5ccccc5)c6ccccc6
InChi:InChI=1S/C31H35N7O3/c1-20-16-27(28(39)34-24-14-12-23(13-15-24)26-17-33-29(32)35-26)38-31(41)36(30(40)37(38)18-20)19-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-11,16-17,23-25,27H,12-15,18-19H2,1H3,(H,34,39)(H3,32,33,35)/t23-,24-,27-/m0/s1
Definition date:1999-10-13
Last modified:2011-06-04
Identifier:(5S)-N-[trans-4-(2-amino-1H-imidazol-5-yl)cyclohexyl]-2-(2,2-diphenylethyl)-7-methyl-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazine-5-carboxamide
ILH
ILH
Name:2-({[2,3,5,6-TETRAFLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL]AMINO}CARBONYL)CYCLOPENTA-1,3-DIENE-1-CARBOXYLIC ACID
Formula:C20 H10 F7 N O4
SMILES:O=C(O)C3=C(C(=O)Nc2c(F)c(F)c(c1cccc(OC(F)(F)F)c1)c(F)c2F)C=CC3
InChi:InChI=1S/C20H10F7NO4/c21-13-12(8-3-1-4-9(7-8)32-20(25,26)27)14(22)16(24)17(15(13)23)28-18(29)10-5-2-6-11(10)19(30)31/h1-5,7H,6H2,(H,28,29)(H,30,31)
Definition date:2006-01-31
Last modified:2011-06-04
Identifier:2-{[2,3,5,6-tetrafluoro-3'-(trifluoromethoxy)biphenyl-4-yl]carbamoyl}cyclopenta-1,3-diene-1-carboxylic acid
ILI
ILI
Name:N-[(1S)-1-({[(3S,4S,7R)-3-HYDROXY-7-METHYL-1-(PYRIDIN-2-YLSULFONYL)-2,3,4,7-TETRAHYDRO-1H-AZEPIN-4-YL]AMINO}CARBONYL)-3-METHYLBUTYL]-1-BENZOFURAN-2-CARBOXAMIDE
Formula:C27 H32 N4 O6 S
SMILES:O=S(=O)(c1ncccc1)N4C(C=CC(NC(=O)C(NC(=O)c3oc2ccccc2c3)CC(C)C)C(O)C4)C
InChi:InChI=1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-13,15,17-18,20-22,32H,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1
Definition date:2006-02-14
Last modified:2011-06-04
Identifier:N-[(1S)-1-{[(3S,4S,7R)-3-hydroxy-7-methyl-1-(pyridin-2-ylsulfonyl)-2,3,4,7-tetrahydro-1H-azepin-4-yl]carbamoyl}-3-methylbutyl]-1-benzofuran-2-carboxamide
IMJ
IMJ
Name:(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
Formula:C23 H24 N4 O2
SMILES:O=C2Nc1ncc(cc1CC2)C=CC(=O)N(C)Cc4c3ccccc3n(c4C)C
InChi:InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
Definition date:2010-08-30
Last modified:2011-06-04
Identifier:(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
INA
INA
Name:1,5-BIS(N-BENZYLOXYCARBONYL-L-LEUCINYL)CARBOHYDRAZIDE
Formula:C29 H40 N6 O7
SMILES:O=C(OCc1ccccc1)NC(C(=O)NNC(=O)NNC(=O)C(NC(=O)OCc2ccccc2)CC(C)C)CC(C)C
InChi:InChI=1S/C29H40N6O7/c1-19(2)15-23(30-28(39)41-17-21-11-7-5-8-12-21)25(36)32-34-27(38)35-33-26(37)24(16-20(3)4)31-29(40)42-18-22-13-9-6-10-14-22/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,30,39)(H,31,40)(H,32,36)(H,33,37)(H2,34,35,38)/t23-,24-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:benzyl [(1S,9S)-1,9-bis(2-methylpropyl)-2,5,8,11-tetraoxo-13-phenyl-12-oxa-3,4,6,7,10-pentaazatridec-1-yl]carbamate (non-preferred name)
INI
INI
Name:5-NITRO-6-RIBITYL-AMINO-2,4(1H,3H)-PYRIMIDINEDIONE
Formula:C9 H14 N4 O8
SMILES:O=C1NC(NCC(O)C(O)C(O)CO)=C(C(=O)N1)[N+]([O-])=O
InChi:InChI=1S/C9H14N4O8/c14-2-4(16)6(17)3(15)1-10-7-5(13(20)21)8(18)12-9(19)11-7/h3-4,6,14-17H,1-2H2,(H3,10,11,12,18,19)/t3-,4+,6-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:1-deoxy-1-[(5-nitro-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)amino]-D-ribitol
INJ
INJ
Name:5-(6-D-RIBITYLAMINO-2,4-DIHYDROXYPYRIMIDIN-5-YL)-1-PENTYL-PHOSPHONIC ACID
Formula:C14 H26 N3 O9 P
SMILES:O=P(O)(O)CCCCCc1c(O)nc(O)nc1NCC(O)C(O)C(O)CO
InChi:InChI=1S/C14H26N3O9P/c18-7-10(20)11(21)9(19)6-15-12-8(13(22)17-14(23)16-12)4-2-1-3-5-27(24,25)26/h9-11,18-21H,1-7H2,(H2,24,25,26)(H3,15,16,17,22,23)/t9-,10+,11-/m0/s1
Definition date:2000-03-07
Last modified:2011-06-04
Identifier:1-deoxy-1-{[2,6-dihydroxy-5-(5-phosphonopentyl)pyrimidin-4-yl]amino}-D-ribitol
IOT
IOT
Name:ARGININE-N-METHYLCARBONYL PHOSPHORIC ACID 5'-ADENOSINE ESTER
Formula:C18 H28 N9 O10 P
SMILES:O=C(O)C(NCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCNC(=[N@H])N
InChi:InChI=1S/C18H28N9O10P/c19-14-11-15(25-6-24-14)27(7-26-11)16-13(30)12(29)9(36-16)5-35-38(33,34)37-10(28)4-23-8(17(31)32)2-1-3-22-18(20)21/h6-9,12-13,16,23,29-30H,1-5H2,(H,31,32)(H,33,34)(H2,19,24,25)(H4,20,21,22)/t8-,9+,12+,13+,16+/m0/s1
Definition date:2002-09-19
Last modified:2011-06-04
Identifier:(3R,8S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-8-(3-carbamimidamidopropyl)-3-hydroxy-5-oxo-2,4-dioxa-7-aza-3-phosphanonan-9-oic acid 3-oxide (non-preferred name)

223532

數據於2024-08-07公開中

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