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V63
V63
Name:[(1R,5S)-8-AZABICYCLO[3.2.1]OCTAN-3-YL] BENZOATE
Formula:C14 H17 N O2
SMILES:O=C(OC1C[CH]2CC[CH](C1)N2)c3ccccc3
InChi:InChI=1S/C14H17NO2/c16-14(10-4-2-1-3-5-10)17-13-8-11-6-7-12(9-13)15-11/h1-5,11-13,15H,6-9H2/t11-,12+,13+
Definition date:2011-01-12
Last modified:2011-06-10
Identifier:[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl] benzoate
O7U
O7U
Name:(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
Formula:C3 H6 N3 O2 P
SMILES:O=C1NC=CP(=O)(N)N1
InChi:InChI=1S/C3H6N3O2P/c4-9(8)2-1-5-3(7)6-9/h1-2H,(H4,4,5,6,7,8)/t9-/m1/s1
Definition date:2010-09-10
Last modified:2011-06-10
Identifier:(2R)-2-amino-2,5-dihydro-1,5,2-diazaphosphinin-6(1H)-one 2-oxide
PFK
PFK
Name:6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
Formula:C20 H17 N3 O2
SMILES:n4c3c(cc(OC)c(OCCc1nc2c(cc1)cccc2)c3)cnc4
InChi:InChI=1S/C20H17N3O2/c1-24-19-10-15-12-21-13-22-18(15)11-20(19)25-9-8-16-7-6-14-4-2-3-5-17(14)23-16/h2-7,10-13H,8-9H2,1H3
Definition date:2011-02-15
Last modified:2011-06-10
Identifier:6-methoxy-7-[2-(quinolin-2-yl)ethoxy]quinazoline
BR0
BR0
Name:(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
Formula:C14 H12 N2 O6
SMILES:O=C(O)c1c3c(c([N+]([O-])=O)cc1)C2C=CCC2C(C(=O)O)N3
InChi:InChI=1S/C14H12N2O6/c17-13(18)8-4-5-9(16(21)22)10-6-2-1-3-7(6)12(14(19)20)15-11(8)10/h1-2,4-7,12,15H,3H2,(H,17,18)(H,19,20)/t6-,7+,12-/m1/s1
Definition date:2010-08-17
Last modified:2011-06-10
Identifier:(3aS,4R,9bR)-9-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4,6-dicarboxylic acid
BUP
BUP
Name:5-bromouridine 5'-(tetrahydrogen triphosphate)
Formula:C9 H14 Br N2 O15 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C(Br)=C1)C(O)C2O
InChi:InChI=1S/C9H14BrN2O15P3/c10-3-1-12(9(16)11-7(3)15)8-6(14)5(13)4(25-8)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h1,4-6,8,13-14H,2H2,(H,20,21)(H,22,23)(H,11,15,16)(H2,17,18,19)/t4-,5-,6-,8-/m1/s1
Definition date:2010-06-08
Last modified:2011-06-10
Identifier:5-bromouridine 5'-(tetrahydrogen triphosphate)
D7V
D7V
Name:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
Formula:C19 H21 N O
SMILES:O3c1ccccc1/C(c2c(cccc2)C3)=CCCN(C)C
InChi:InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
Definition date:2011-05-25
Last modified:2011-06-10
Identifier:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
2A7
2A7
Name:5-METHOXY-BENZENE-1,3-DIOL
Formula:C7 H8 O3
SMILES:Oc1cc(O)cc(OC)c1
InChi:InChI=1S/C7H8O3/c1-10-7-3-5(8)2-6(9)4-7/h2-4,8-9H,1H3
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:5-methoxybenzene-1,3-diol
2A9
2A9
Name:5-(HYDROXYMETHYL)-2-METHOXYPHENOL
Formula:C8 H10 O3
SMILES:Oc1cc(ccc1OC)CO
InChi:InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:5-(hydroxymethyl)-2-methoxyphenol
2AE
2AE
Name:2-AMINO-BENZAMIDE
Formula:C7 H8 N2 O
SMILES:O=C(c1ccccc1N)N
InChi:InChI=1S/C7H8N2O/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H2,9,10)
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:2-aminobenzamide
2D4
2D4
Name:N-[4-HYDROXY-3-(2-HYDROXYNAPHTHALEN-1-YL)PHENYL]THIOPHENE-2-SULFONAMIDE
Formula:C20 H15 N O4 S2
SMILES:O=S(=O)(Nc3cc(c2c1ccccc1ccc2O)c(O)cc3)c4sccc4
InChi:InChI=1S/C20H15NO4S2/c22-17-10-8-14(21-27(24,25)19-6-3-11-26-19)12-16(17)20-15-5-2-1-4-13(15)7-9-18(20)23/h1-12,21-23H
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:N-[4-hydroxy-3-(2-hydroxynaphthalen-1-yl)phenyl]thiophene-2-sulfonamide
2FY
2FY
Name:1-(2,4-DIHYDROXY-PHENYL)-PROPAN-1-ONE
Formula:C9 H10 O3
SMILES:O=C(c1ccc(O)cc1O)CC
InChi:InChI=1S/C9H10O3/c1-2-8(11)7-4-3-6(10)5-9(7)12/h3-5,10,12H,2H2,1H3
Definition date:2011-03-30
Last modified:2011-06-10
Identifier:1-(2,4-dihydroxyphenyl)propan-1-one
2GA
2GA
Name:2-[(3,5-DIMETHYL-1H-PYRAZOL-4-YL)SULFANYL]-5-METHYLSULFANYL-1,3,4-THIADIAZOLE
Formula:C8 H10 N4 S3
SMILES:n2c(c(Sc1nnc(SC)s1)c(n2)C)C
InChi:InChI=1S/C8H10N4S3/c1-4-6(5(2)10-9-4)14-8-12-11-7(13-3)15-8/h1-3H3,(H,9,10)
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]-5-(methylsulfanyl)-1,3,4-thiadiazole
2K4
2K4
Name:1H-INDAZOL-6-OL
Formula:C7 H6 N2 O
SMILES:n2cc1ccc(O)cc1n2
InChi:InChI=1S/C7H6N2O/c10-6-2-1-5-4-8-9-7(5)3-6/h1-4,10H,(H,8,9)
Definition date:2011-03-25
Last modified:2011-06-10
Identifier:1H-indazol-6-ol
29B
29B
Name:4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
Formula:C14 H10 F N3
SMILES:Fc3ccc(c2cnnc2c1ccncc1)cc3
InChi:InChI=1S/C14H10FN3/c15-12-3-1-10(2-4-12)13-9-17-18-14(13)11-5-7-16-8-6-11/h1-9H,(H,17,18)
Definition date:2011-04-27
Last modified:2011-06-10
Identifier:4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine
IA2
IA2
Name:2,4-DICHLORO-6-(3,4,5-TRICHLORO-1H-PYRROL-2YL)PHENOL
Formula:C10 H4 Cl5 N O
SMILES:Clc2c(c1cc(Cl)cc(Cl)c1O)nc(Cl)c2Cl
InChi:InChI=1S/C10H4Cl5NO/c11-3-1-4(9(17)5(12)2-3)8-6(13)7(14)10(15)16-8/h1-2,16-17H
Definition date:2010-05-16
Last modified:2011-06-10
Identifier:2,4-dichloro-6-(3,4,5-trichloro-1H-pyrrol-2-yl)phenol
Z5A
Z5A
Name:P1-(5'-ADENOSYL)P5-(5'-(3'AZIDO-3'-DEOXYTHYMIDYL))PENTAPHOSPHATE
Formula:C20 H24 N10 O22 P5
SMILES:CC1=CN([CH]2C[CH](N=[N+]=[N-])[CH](CO[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)O[P]([O-])(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)O2)C(=O)NC1=O
InChi:InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11+,12+,14+,15+,19+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-07
Identifier:[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanidyl-phosphoryl] [[[[(2S,3S,5R)-3-azido-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]oxolan-2-yl]methoxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl]oxy-oxidanidyl-phosphoryl] phosphate
SFP
SFP
Name:5,10,15,20-TETRAKIS(4-SULPFONATOPHENYL)-21H,23H-PORPHINE
Formula:C44 H34 N4 O12 S4
SMILES:[O-]S(O)(O)c1ccc(cc1)c5c9ccc(c(c7nc(c(c2nc(cc2)c(c3ccc(cc3)S([O-])(O)O)c4nc5C=C4)c6ccc(cc6)S([O-])(O)O)C=C7)c8ccc(cc8)S([O-])(O)O)n9
InChi:InChI=1S/C44H38N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45,48-60H/p-4/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
Definition date:2001-09-19
Last modified:2011-06-07
Identifier:{porphyrin-5,10,15,20-tetrayltetrakis[benzene-4,1-diyl(dihydroxy-lambda~4~-sulfanediyl)]}tetraoxidanide
TOT
TOT
Name:1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
Formula:C49 H58 N6 S2
SMILES:S1c8ccccc8N(C/1=Cc3c2c(cccc2)[n+](cc3)CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cccc4)c(cc5)C=C7/Sc6ccccc6N7C)C
InChi:InChI=1S/C49H58N6S2/c1-50-44-22-11-13-24-46(44)56-48(50)36-38-26-30-52(42-20-9-7-18-40(38)42)28-15-32-54(3,4)34-17-35-55(5,6)33-16-29-53-31-27-39(41-19-8-10-21-43(41)53)37-49-51(2)45-23-12-14-25-47(45)57-49/h7-14,18-27,30-31,36-37H,15-17,28-29,32-35H2,1-6H3/q+4
Definition date:1999-07-08
Last modified:2011-06-07
Identifier:1,1'-{propane-1,3-diylbis[(dimethylammonio)propane-3,1-diyl]}bis{4-[(Z)-(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium}
G0B
G0B
Name:(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside
Formula:C29 H64 N18 O13
SMILES:O(C2C(OC1OC(CNC(=[NH2+])N)C(O)C(O)C1NC(=[NH2+])N)C(NC(=[NH2+])N)CC(NC(=[NH2+])N)C2O)C4OC(C(OC3OC(CNC(=[NH2+])N)C(O)C(O)C3NC(=[NH2+])N)C4O)CO
InChi:InChI=1S/C29H58N18O13/c30-24(31)42-2-7-13(50)15(52)10(46-28(38)39)21(55-7)58-18-6(45-27(36)37)1-5(44-26(34)35)12(49)20(18)60-23-17(54)19(9(4-48)57-23)59-22-11(47-29(40)41)16(53)14(51)8(56-22)3-43-25(32)33/h5-23,48-54H,1-4H2,(H4,30,31,42)(H4,32,33,43)(H4,34,35,44)(H4,36,37,45)(H4,38,39,46)(H4,40,41,47)/p+6/t5-,6+,7+,8+,9-,10+,11+,12+,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23+/m1/s1
Definition date:2007-11-13
Last modified:2011-06-07
Identifier:(1S,2R,3S,4R,6S)-4,6-bis{[amino(iminio)methyl]amino}-2-{[3-O-(2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranosyl)-beta-D-arabinofuranosyl]oxy}-3-hydroxycyclohexyl 2,6-bis{[amino(iminio)methyl]amino}-2,6-dideoxy-beta-L-glucopyranoside
3HB
3HB
Name:3-HYDROXYBENZOIC ACID
Formula:C7 H6 O3
SMILES:O=C(O)c1cc(O)ccc1
InChi:InChI=1S/C7H6O3/c8-6-3-1-2-5(4-6)7(9)10/h1-4,8H,(H,9,10)
Definition date:1999-07-08
Last modified:2011-06-06
Identifier:3-hydroxybenzoic acid
TQT
TQT
Name:6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
Formula:C17 H33 N5
SMILES:NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3CC4
InChi:InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1
Definition date:2004-01-20
Last modified:2011-06-04
Identifier:(2R,4R,4aR,6S,8aS)-6-[(3aR,7aS)-octahydro-1H-indol-1-ylmethyl]decahydroquinazoline-2,4-diamine
UIZ
UIZ
Name:(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]DIOXOL-5-YLMETHYL)-1-BENZYL-3-OXO-DECAHYDRO-PYRROLO[3,4-A]PYRROZILIN-4-YL-BENZAMIDINE
Formula:C31 H32 N4 O3
SMILES:O=C2N(C(Cc1ccccc1)C5C2C(c3ccc(C(=[N@H])N)cc3)N4CCCC45)Cc6ccc7OCOc7c6
InChi:InChI=1S/C31H32N4O3/c32-30(33)22-11-9-21(10-12-22)29-28-27(23-7-4-14-34(23)29)24(15-19-5-2-1-3-6-19)35(31(28)36)17-20-8-13-25-26(16-20)38-18-37-25/h1-3,5-6,8-13,16,23-24,27-29H,4,7,14-15,17-18H2,(H3,32,33)/t23-,24?,27+,28-,29-/m0/s1
Definition date:2005-02-03
Last modified:2011-06-04
Identifier:4-[(1S,3aS,4R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-1-benzyl-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide
VDO
VDO
Name:[(1R,2R,3S,4S,5S)-2,3,4-TRIHYDROXY-5-{[(1S,4R,5S,6S)-4,5,6-TRIHYDROXY-3-(HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}CYCLOHEXYL]METHYL DIHYDROGEN PHOSPHATE
Formula:C14 H26 N O11 P
SMILES:O=P(O)(O)OCC2C(O)C(O)C(O)C(NC1C=C(CO)C(O)C(O)C1O)C2
InChi:InChI=1S/C14H26NO11P/c16-3-5-1-7(11(19)13(21)9(5)17)15-8-2-6(4-26-27(23,24)25)10(18)14(22)12(8)20/h1,6-22H,2-4H2,(H2,23,24,25)/t6-,7+,8+,9-,10-,11+,12+,13+,14+/m1/s1
Definition date:2009-09-25
Last modified:2011-06-04
Identifier:[(1R,2R,3S,4S,5S)-2,3,4-trihydroxy-5-{[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}cyclohexyl]methyl dihydrogen phosphate
U5P
U5P
Name:URIDINE-5'-MONOPHOSPHATE
Formula:C9 H13 N2 O9 P
SMILES:O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5'-uridylic acid
TR2
TR2
Name:thieno[3,2-b]pyridin-7-ol
Formula:C7 H5 N O S
SMILES:n1ccc(O)c2sccc12
InChi:InChI=1S/C7H5NOS/c9-6-1-3-8-5-2-4-10-7(5)6/h1-4H,(H,8,9)
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:thieno[3,2-b]pyridin-7-ol

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