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NTH
NTH
Name:SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER
Formula:C22 H30 O5
SMILES:O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
InChi:InChI=1S/C22H30O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid
OHT
OHT
Name:4-HYDROXYTAMOXIFEN
Formula:C26 H29 N O2
SMILES:O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(c3ccccc3)CC)CCN(C)C
InChi:InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
2LP
2LP
Name:2-ALLYLPHENOL
Formula:C9 H10 O
SMILES:Oc1ccccc1C/C=C
InChi:InChI=1S/C9H10O/c1-2-5-8-6-3-4-7-9(8)10/h2-4,6-7,10H,1,5H2
Definition date:2003-03-27
Last modified:2011-06-04
Identifier:2-prop-2-en-1-ylphenol
OXR
OXR
Name:4-OXORETINOL
Formula:C20 H28 O2
SMILES:O=C1C(=C(C=CC(=CC=CC(=CCO)C)C)C(C)(C)CC1)C
InChi:InChI=1S/C20H28O2/c1-15(7-6-8-16(2)12-14-21)9-10-18-17(3)19(22)11-13-20(18,4)5/h6-10,12,21H,11,13-14H2,1-5H3/b8-6+,10-9+,15-7+,16-12+
Definition date:2004-08-27
Last modified:2011-06-04
Identifier:4-oxoretinol
7JA
7JA
Name:N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
Formula:C18 H29 N O4
SMILES:O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1CC=C/CC
InChi:InChI=1S/C18H29NO4/c1-4-6-7-8-14-13(9-10-15(14)20)11-16(21)19-17(18(22)23)12(3)5-2/h6-7,12-14,17H,4-5,8-11H2,1-3H3,(H,19,21)(H,22,23)/b7-6-/t12-,13+,14-,17-/m0/s1
Definition date:2010-09-14
Last modified:2011-06-04
Identifier:N-({(1R,2S)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
AKP
AKP
Name:N-(PYRAZIN-2-YLCARBONYL)LEUCYLISOLEUCYL-N~1~-{1-[2-({1-CARBOXY-2-[4-(PHOSPHONOOXY)PHENYL]ETHYL}AMINO)-1,1-DIHYDROXY-2-OXOETHYL]BUT-3-ENYL}-3-CYCLOHEXYLALANINAMIDE
Formula:C41 H60 N7 O13 P
SMILES:O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(O)(O)C(=O)NC(C(=O)O)Cc1ccc(OP(=O)(O)O)cc1)CC=C)CC2CCCCC2)C(C)CC)CC(C)C)c3nccnc3
InChi:InChI=1S/C41H60N7O13P/c1-6-11-33(41(56,57)40(55)46-31(39(53)54)22-27-14-16-28(17-15-27)61-62(58,59)60)47-35(49)30(21-26-12-9-8-10-13-26)45-38(52)34(25(5)7-2)48-36(50)29(20-24(3)4)44-37(51)32-23-42-18-19-43-32/h6,14-19,23-26,29-31,33-34,56-57H,1,7-13,20-22H2,2-5H3,(H,44,51)(H,45,52)(H,46,55)(H,47,49)(H,48,50)(H,53,54)(H2,58,59,60)/t25-,29-,30-,31-,33-,34-/m0/s1
Definition date:2004-08-30
Last modified:2011-06-04
Identifier:N-(pyrazin-2-ylcarbonyl)-L-leucyl-L-isoleucyl-N-{(1S)-1-[2-({(1S)-1-carboxy-2-[4-(phosphonooxy)phenyl]ethyl}amino)-1,1-dihydroxy-2-oxoethyl]but-3-en-1-yl}-3-cyclohexyl-L-alaninamide
AND
AND
Name:3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
Formula:C19 H28 O2
SMILES:O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
InChi:InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(3alpha,8alpha)-3-hydroxyandrost-5-en-17-one
073
073
Name:(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C32 H28 F2 N3 O5 P
SMILES:FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
Definition date:2006-01-05
Last modified:2011-06-04
Identifier:[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid
ARV
ARV
Name:5-N-ALLYL-ARGININE
Formula:C9 H19 N4 O2
SMILES:O=C(O)C(N)CCCNC(=[NH+]/CC=C)N
InChi:InChI=1S/C9H18N4O2/c1-2-5-12-9(11)13-6-3-4-7(10)8(14)15/h2,7H,1,3-6,10H2,(H,14,15)(H3,11,12,13)/p+1/t7-/m0/s1
Definition date:2001-10-22
Last modified:2011-06-04
Identifier:N-[(1Z)-amino{[(4S)-4-amino-4-carboxybutyl]amino}methylidene]prop-2-en-1-aminium
ASV
ASV
Name:DELTA-(L-ALPHA-AMINOADIPOYL)-L-CYSTEINYL-D-VINYLGLYCINE
Formula:C13 H21 N3 O6 S
SMILES:O=C(NC(C=C)C(=O)O)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:InChI=1S/C13H21N3O6S/c1-2-8(13(21)22)16-11(18)9(6-23)15-10(17)5-3-4-7(14)12(19)20/h2,7-9,23H,1,3-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t7-,8+,9-/m0/s1
Definition date:2003-02-03
Last modified:2011-06-04
Identifier:N~6~-[(1R)-2-{[(1R)-1-carboxyprop-2-en-1-yl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine
ATE
ATE
Name:16,17-ANDROSTENE-3-OL
Formula:C19 H30 O
SMILES:OC4CCC3(C2C(C1C(C=CC1)(CC2)C)CCC3C4)C
InChi:InChI=1S/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
Definition date:2004-10-29
Last modified:2011-06-04
Identifier:(3beta,5alpha)-androst-16-en-3-ol
P90
P90
Name:{4-[(2S,4E)-2-(1,3-BENZOTHIAZOL-2-YL)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-5-PHENYLPENT-4-ENYL]PHENYL}(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:C31 H25 F2 N4 O3 P S
SMILES:FC(F)(c1ccc(cc1)CC(c2nc3ccccc3s2)(n5nnc4ccccc45)CC=Cc6ccccc6)P(=O)(O)O
InChi:InChI=1S/C31H25F2N4O3PS/c32-31(33,41(38,39)40)24-18-16-23(17-19-24)21-30(20-8-11-22-9-2-1-3-10-22,29-34-26-13-5-7-15-28(26)42-29)37-27-14-6-4-12-25(27)35-36-37/h1-19H,20-21H2,(H2,38,39,40)/b11-8+/t30-/m1/s1
Definition date:2003-08-18
Last modified:2011-06-04
Identifier:[{4-[(2R,4E)-2-(1,3-benzothiazol-2-yl)-2-(1H-benzotriazol-1-yl)-5-phenylpent-4-en-1-yl]phenyl}(difluoro)methyl]phosphonic acid
PB6
PB6
Name:3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
Formula:C11 H18 N O6 P2
SMILES:O=P(O)(O)C(P(=O)(O)O)C[n+]1cccc(/C=C/CC)c1
InChi:InChI=1S/C11H17NO6P2/c1-2-3-5-10-6-4-7-12(8-10)9-11(19(13,14)15)20(16,17)18/h3-8,11H,2,9H2,1H3,(H3-,13,14,15,16,17,18)/p+1/b5-3+
Definition date:2009-07-31
Last modified:2011-06-04
Identifier:3-[(1E)-but-1-en-1-yl]-1-(2,2-diphosphonoethyl)pyridinium
BQM
BQM
Name:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
Formula:C21 H18 F6 N2 O2 S
SMILES:O=C(C=Cc2ccc(Sc1cc(N)ccc1)c(c2C(F)(F)F)C(F)(F)F)N3CCOCC3
InChi:InChI=1S/C21H18F6N2O2S/c22-20(23,24)18-13(5-7-17(30)29-8-10-31-11-9-29)4-6-16(19(18)21(25,26)27)32-15-3-1-2-14(28)12-15/h1-7,12H,8-11,28H2/b7-5+
Definition date:2008-01-03
Last modified:2011-06-04
Identifier:3-({4-[(1E)-3-morpholin-4-yl-3-oxoprop-1-en-1-yl]-2,3-bis(trifluoromethyl)phenyl}sulfanyl)aniline
BQN
BQN
Name:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
Formula:C27 H22 F6 N2 O3 S
SMILES:O=C(C=Cc3ccc(Sc2ccccc2OCc1cccnc1)c(c3C(F)(F)F)C(F)(F)F)N4CCOCC4
InChi:InChI=1S/C27H22F6N2O3S/c28-26(29,30)24-19(8-10-23(36)35-12-14-37-15-13-35)7-9-22(25(24)27(31,32)33)39-21-6-2-1-5-20(21)38-17-18-4-3-11-34-16-18/h1-11,16H,12-15,17H2/b10-8+
Definition date:2008-01-03
Last modified:2011-06-04
Identifier:4-{(2E)-3-[4-{[2-(pyridin-3-ylmethoxy)phenyl]sulfanyl}-2,3-bis(trifluoromethyl)phenyl]prop-2-enoyl}morpholine
BRP
BRP
Name:2-BROMO-2-PROPENE-1-OL
Formula:C3 H5 Br O
SMILES:Br/C(=C)CO
InChi:InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2
Definition date:2001-10-23
Last modified:2011-06-04
Identifier:2-bromoprop-2-en-1-ol
BRZ
BRZ
Name:6-(1,1-DIMETHYLALLYL)-2-(1-HYDROXY-1-METHYLETHYL)-2,3-DIHYDRO-7H-FURO[3,2-G]CHROMEN-7-ONE
Formula:C19 H22 O4
SMILES:O=C3Oc2cc1OC(Cc1cc2C=C3C(C=C)(C)C)C(O)(C)C
InChi:InChI=1S/C19H22O4/c1-6-18(2,3)13-8-11-7-12-9-16(19(4,5)21)22-14(12)10-15(11)23-17(13)20/h6-8,10,16,21H,1,9H2,2-5H3/t16-/m0/s1
Definition date:2001-10-16
Last modified:2011-06-04
Identifier:(2S)-6-(1,1-dimethylprop-2-en-1-yl)-2-(1-hydroxy-1-methylethyl)-2,3-dihydro-7H-furo[3,2-g]chromen-7-one
BSJ
BSJ
Name:(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
Formula:C36 H62 N11 O23 P3 S
SMILES:O=P(O)(O)OC1C(O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)N=C/CSCCC(=O)NCC3OC(OC2C(O)C(O)C(N)CC2N)C(N)C(O)C3O)n4c5ncnc(N)c5nc4
InChi:InChI=1S/C36H62N11O23P3S/c1-36(2,12-65-73(62,63)70-72(60,61)64-11-18-29(69-71(57,58)59)27(54)34(66-18)47-14-46-22-31(40)44-13-45-32(22)47)30(55)33(56)42-5-3-19(48)41-6-8-74-7-4-20(49)43-10-17-24(51)25(52)21(39)35(67-17)68-28-16(38)9-15(37)23(50)26(28)53/h6,13-18,21,23-30,34-35,50-55H,3-5,7-12,37-39H2,1-2H3,(H,42,56)(H,43,49)(H,60,61)(H,62,63)(H2,40,44,45)(H2,57,58,59)/b41-6-/t15-,16+,17-,18-,21-,23+,24-,25-,26-,27-,28-,29-,30+,34-,35-/m1/s1
Definition date:2007-09-14
Last modified:2011-06-04
Identifier:(3R,9Z)-17-[(2R,3S,4R,5R,6R)-5-amino-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}-3,4-dihydroxytetrahydro-2H-pyran-2-yl]-3-hydroxy-2,2-dimethyl-4,8,15-trioxo-12-thia-5,9,16-triazaheptadec-9-en-1-yl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
298
298
Name:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(2E)-but-2-en-1-ylidene]butane-1,4-diamine
Formula:C12 H20 N2
SMILES:N(=CC=CC)CCCC/N=C/C=CC
InChi:InChI=1S/C12H20N2/c1-3-5-9-13-11-7-8-12-14-10-6-4-2/h3-6,9-10H,7-8,11-12H2,1-2H3/b5-3-,6-4+,13-9+,14-10?
Definition date:2007-12-05
Last modified:2011-06-04
Identifier:N-[(1E,2Z)-but-2-en-1-ylidene]-N'-[(1Z,2E)-but-2-en-1-ylidene]butane-1,4-diamine
2AT
2AT
Name:2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE
Formula:C13 H19 N2 O9 P
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2OCC=C)COP(=O)(O)O
InChi:InChI=1S/C13H19N2O9P/c1-3-4-22-10-9(16)8(6-23-25(19,20)21)24-12(10)15-5-7(2)11(17)14-13(15)18/h3,5,8-10,12,16H,1,4,6H2,2H3,(H,14,17,18)(H2,19,20,21)/t8-,9-,10-,12-/m1/s1
Definition date:2004-12-17
Last modified:2011-06-04
Identifier:5-methyl-2'-O-prop-2-en-1-yluridine 5'-(dihydrogen phosphate)
2BD
2BD
Name:N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO PHOSPHORIC ACID
Formula:C14 H19 N4 O8 P
SMILES:O=C1c2ncn(c2N=CN1C(C=C)CO)C3OC(C(O)C3)COP(=O)(O)O
InChi:InChI=1S/C14H19N4O8P/c1-2-8(4-19)17-7-16-13-12(14(17)21)15-6-18(13)11-3-9(20)10(26-11)5-25-27(22,23)24/h2,6-11,19-20H,1,3-5H2,(H2,22,23,24)/t8-,9-,10+,11+/m0/s1
Definition date:2004-08-02
Last modified:2011-06-04
Identifier:2'-deoxy-1-[(1S)-1-(hydroxymethyl)prop-2-en-1-yl]inosine 5'-(dihydrogen phosphate)
C1T
C1T
Name:S-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxocyclohex-3-en-1-yl]-L-cysteine
Formula:C10 H13 N O6 S
SMILES:CC1=C(O)C(=O)[CH](SC[CH](N)C(O)=O)[CH](O)C1=O
InChi:InChI=1S/C10H13NO6S/c1-3-5(12)7(14)9(8(15)6(3)13)18-2-4(11)10(16)17/h4,7,9,13-14H,2,11H2,1H3,(H,16,17)/t4-,7+,9-/m0/s1
Definition date:2009-12-07
Last modified:2011-06-04
Identifier:(2R)-2-azanyl-3-[(1S,6R)-3,6-dihydroxy-4-methyl-2,5-dioxo-cyclohex-3-en-1-yl]sulfanyl-propanoic acid
NYA
NYA
Name:(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:C34 H50 O3
SMILES:OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)C6
InChi:InChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
Definition date:2008-05-13
Last modified:2011-06-04
Identifier:(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
NYL
NYL
Name:N-ALLYL-ANILINE
Formula:C9 H11 N
SMILES:C(=C)CNc1ccccc1
InChi:InChI=1S/C9H11N/c1-2-8-10-9-6-4-3-5-7-9/h2-7,10H,1,8H2
Definition date:2003-03-27
Last modified:2011-06-04
Identifier:N-prop-2-en-1-ylaniline
NYP
NYP
Name:N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
Formula:C11 H18 N
SMILES:C(=[N+](/CC1CC=CCC1)C)C=C
InChi:InChI=1S/C11H18N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-5,9,11H,1,6-8,10H2,2H3/q+1/b12-9+/t11-/m1/s1
Definition date:2001-10-26
Last modified:2011-06-04
Identifier:(1S)-cyclohex-3-en-1-yl-N-methyl-N-[(1E)-prop-2-en-1-ylidene]methanaminium

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