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YEN
YEN
Name:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
Formula:C21 H30 N5 O11 P
SMILES:O=C(N)C(NC(=O)C(NC(=O)C(CC(=O)NC)Cc1ccc(OP(=O)(O)O)cc1)CCC(=O)O)CC(=O)N
InChi:InChI=1S/C21H30N5O11P/c1-24-17(28)9-12(8-11-2-4-13(5-3-11)37-38(34,35)36)20(32)25-14(6-7-18(29)30)21(33)26-15(19(23)31)10-16(22)27/h2-5,12,14-15H,6-10H2,1H3,(H2,22,27)(H2,23,31)(H,24,28)(H,25,32)(H,26,33)(H,29,30)(H2,34,35,36)/t12-,14-,15-/m0/s1
Definition date:2010-02-03
Last modified:2011-06-04
Identifier:N-{(2S)-4-(methylamino)-4-oxo-2-[4-(phosphonooxy)benzyl]butanoyl}-L-alpha-glutamyl-L-aspartamide
23D
23D
Name:N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9-ETHYL-9H-PURINE-2,6-DIAMINE
Formula:C19 H24 Cl N7
SMILES:Clc1cccc(c1)Nc3nc(nc2c3ncn2CC)NC4CCCCC4N
InChi:InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15-/m1/s1
Definition date:2005-12-01
Last modified:2011-06-04
Identifier:N~2~-[(1R,2R)-2-aminocyclohexyl]-N~6~-(3-chlorophenyl)-9-ethyl-9H-purine-2,6-diamine
27A
27A
Name:(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
Formula:C13 H19 N5 S
SMILES:S=C(/N=NCc2c(N1CCN(C)CC1)cccc2)N
InChi:InChI=1S/C13H19N5S/c1-17-6-8-18(9-7-17)12-5-3-2-4-11(12)10-15-16-13(14)19/h2-5H,6-10H2,1H3,(H2,14,19)/b16-15-
Definition date:2009-03-27
Last modified:2011-06-04
Identifier:(Z)-2-[2-(4-methylpiperazin-1-yl)benzyl]diazenecarbothioamide
JGZ
JGZ
Name:4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
Formula:C24 H26 N6 O3 S
SMILES:N#Cc4cc(c(Oc1nc(ncc1)NC3CCN(c2ccc(cc2)S(=O)(=O)N)CC3)c(c4)C)C
InChi:InChI=1S/C24H26N6O3S/c1-16-13-18(15-25)14-17(2)23(16)33-22-7-10-27-24(29-22)28-19-8-11-30(12-9-19)20-3-5-21(6-4-20)34(26,31)32/h3-7,10,13-14,19H,8-9,11-12H2,1-2H3,(H2,26,31,32)(H,27,28,29)
Definition date:2010-06-08
Last modified:2011-06-04
Identifier:4-(4-{[4-(4-cyano-2,6-dimethylphenoxy)pyrimidin-2-yl]amino}piperidin-1-yl)benzenesulfonamide
0PQ
0PQ
Name:N-{(2R)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
Formula:C27 H31 N2 O5 P
SMILES:O=C(O)C(NC(=O)C(Cc1ccccc1)CP(=O)(O)C(N)Cc2ccccc2)Cc3ccccc3
InChi:InChI=1S/C27H31N2O5P/c28-25(18-22-14-8-3-9-15-22)35(33,34)19-23(16-20-10-4-1-5-11-20)26(30)29-24(27(31)32)17-21-12-6-2-7-13-21/h1-15,23-25H,16-19,28H2,(H,29,30)(H,31,32)(H,33,34)/t23-,24+,25-/m1/s1
Definition date:2008-11-12
Last modified:2011-06-04
Identifier:N-{(2S)-3-[(S)-[(1R)-1-amino-2-phenylethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}-L-phenylalanine
MPX
MPX
Name:4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE
Formula:C12 H19 N5 O2 S2
SMILES:S=C(NN1CCN(CC1)C)Nc2ccc(cc2)S(=O)(=O)N
InChi:InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)
Definition date:2005-09-13
Last modified:2011-06-04
Identifier:4-{[(4-methylpiperazin-1-yl)carbamothioyl]amino}benzenesulfonamide
NFP
NFP
Name:(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
Formula:C17 H19 N O2 S
SMILES:O=S(=O)(/C=C/C(N)CCc1ccccc1)c2ccccc2
InChi:InChI=1S/C17H19NO2S/c18-16(12-11-15-7-3-1-4-8-15)13-14-21(19,20)17-9-5-2-6-10-17/h1-10,13-14,16H,11-12,18H2/t16-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-amine
NOD
NOD
Name:N-ETHYLHYDROXY-DOXORUBICIN
Formula:C29 H33 N O12
SMILES:O=C2c1c(O)c5c(c(O)c1C(=O)c3cccc(OC)c23)CC(O)(C(=O)CO)CC5OC4OC(C(O)C(NCCO)C4)C
InChi:InChI=1S/C29H33NO12/c1-12-24(34)15(30-6-7-31)8-19(41-12)42-17-10-29(39,18(33)11-32)9-14-21(17)28(38)23-22(26(14)36)25(35)13-4-3-5-16(40-2)20(13)27(23)37/h3-5,12,15,17,19,24,30-32,34,36,38-39H,6-11H2,1-2H3/t12-,15+,17-,19-,24+,29-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1S,3S)-3,5,12-trihydroxy-3-(hydroxyacetyl)-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl 2,3,6-trideoxy-3-[(2-hydroxyethyl)amino]-alpha-L-xylo-hexopyranoside
5EE
5EE
Name:5R-(3,4-DICHLOROPHENYLMETHYL)-3-(2-THIOPHENESULFONYLAMINO)-4-OXO-2-THIONOTHIAZOLIDINE
Formula:C14 H10 Cl2 N2 O3 S4
SMILES:O=S(=O)(NN1C(=O)C(SC1=S)Cc2ccc(Cl)c(Cl)c2)c3sccc3
InChi:InChI=1S/C14H10Cl2N2O3S4/c15-9-4-3-8(6-10(9)16)7-11-13(19)18(14(22)24-11)17-25(20,21)12-2-1-5-23-12/h1-6,11,17H,7H2/t11-/m1/s1
Definition date:2005-09-22
Last modified:2011-06-04
Identifier:N-[(5R)-5-(3,4-dichlorobenzyl)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]thiophene-2-sulfonamide
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
P77
P77
Name:2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
Formula:C20 H24 Cl N3 S
SMILES:Clc2cc1N(c3c(Sc1cc2)cccc3)CCCN4CCN(C)CC4
InChi:InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3
Definition date:2010-03-10
Last modified:2011-06-04
Identifier:2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
PC3
PC3
Name:COPROPORPHYRIN I CONTAINING CO(III)
Formula:C36 H36 Co N4 O8
SMILES:O=C(O)CCC1=C(C2=Cc4c(c(c3C=C5C(=C(C6=Cc8c(c(c7C=C1N2[Co](n34)(N56)n78)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)C
InChi:InChI=1S/C36H36N4O8.Co/c1-17-21(5-9-33(41)42)29-14-26-19(3)23(7-11-35(45)46)31(39-26)16-28-20(4)24(8-12-36(47)48)32(40-28)15-27-18(2)22(6-10-34(43)44)30(38-27)13-25(17)37-29
Definition date:2003-06-23
Last modified:2011-06-04
Identifier:[3,3',3'',3'''-(3,8,13,18-tetramethyl-22,24-dihydroporphyrin-2,7,12,17-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~)tetrapropanoato(4-)]cobalt
PH7
PH7
Name:(2Z)-2-(BENZOYLAMINO)-3-[4-(2-BROMOPHENOXY)PHENYL]-2-PROPENOIC ACID
Formula:C22 H16 Br N O4
SMILES:Brc3ccccc3Oc2ccc(/C=C(/C(=O)O)NC(=O)c1ccccc1)cc2
InChi:InChI=1S/C22H16BrNO4/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(22(26)27)24-21(25)16-6-2-1-3-7-16/h1-14H,(H,24,25)(H,26,27)/b19-14-
Definition date:2005-02-22
Last modified:2011-06-04
Identifier:(2Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(phenylcarbonyl)amino]prop-2-enoic acid
PID
PID
Name:PERIDININ
Formula:C39 H50 O7
SMILES:O=C(OC4CC(C(=C=CC(=CC=CC=CC=C(C=C1/OC(=O)C(=C1)/C=C/C23OC3(C)CC(O)CC2(C)C)C)C)C(O)(C)C4)(C)C)C
InChi:InChI=1S/C39H50O7/c1-26(16-17-33-35(4,5)24-32(44-28(3)40)25-37(33,8)43)14-12-10-11-13-15-27(2)20-31-21-29(34(42)45-31)18-19-39-36(6,7)22-30(41)23-38(39,9)46-39/h10-16,18-21,30,32,41,43H,22-25H2,1-9H3/b12-10+,13-11+,19-18+,26-14+,27-15+,31-20-/t17-,30-,32-,37+,38+,39-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(1S,3R,4R)-3-hydroxy-4-{(3E,5E,7E,9E,11Z)-11-[4-{(E)-2-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]hept-1-yl]ethenyl}-5-oxofuran-2(5H)-ylidene]-3,10-dimethylundeca-1,3,5,7,9-pentaen-1-ylidene}-3,5,5-trimethylcyclohexyl acetate
PP9
PP9
Name:PROTOPORPHYRIN IX
Formula:C34 H34 N4 O4
SMILES:O=C(O)CCc5c2nc(cc4nc(cc1c(c(C=C)c(n1)cc3nc(c2)C(=C3C)CCC(=O)O)C)C(C=C)=C4C)c5C
InChi:InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid
PQQ
PQQ
Name:PYRROLOQUINOLINE QUINONE
Formula:C14 H6 N2 O8
SMILES:O=C(O)c1c3c(nc(C(=O)O)c1)C(=O)C(=O)c2cc(C(=O)O)nc23
InChi:InChI=1S/C14H6N2O8/c17-10-4-2-6(14(23)24)15-8(4)7-3(12(19)20)1-5(13(21)22)16-9(7)11(10)18/h1-2,15H,(H,19,20)(H,21,22)(H,23,24)
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:4,5-dioxo-4,5-dihydro-1H-pyrrolo[2,3-f]quinoline-2,7,9-tricarboxylic acid
PST
PST
Name:THYMIDINE-5'-THIOPHOSPHATE
Formula:C10 H15 N2 O7 P S
SMILES:O=C1NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)O
InChi:InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:5'-O-thiophosphonothymidine
PXT
PXT
Name:PECTENOTOXIN-2
Formula:C47 H68 O14
SMILES:O=C6OC2C(OC(C1(O)OCCC(=C1O)C)C2)C=CC(=CC(C)CC3(OC(CC3)C49OC(CC(O4)C5OC(C)(CC5=O)C(O)C8OC7(OC(C6C)CCC7)CC8)(C)CC9)C)C
InChi:InChI=1S/C47H68O14/c1-26-10-11-32-34(22-37(54-32)47(52)39(49)28(3)14-20-53-47)55-41(51)29(4)31-9-8-15-45(56-31)17-12-33(57-45)40(50)44(7)24-30(48)38(60-44)35-25-43(6)18-19-46(58-35,61-43)36-13-16-42(5,59-36)23-27(2)21-26/h10-11,21,27,29,31-38,40,49-50,52H,8-9,12-20,22-25H2,1-7H3/b11-10+,26-21+/t27-,29+,31-,32+,33-,34+,35+,36+,37-,38-,40-,42+,43-,44+,45+,46-,47+/m0/s1
Definition date:2007-06-19
Last modified:2011-06-04
Identifier:(1S,2R,5R,7R,8E,10E,12R,14S,16R,19R,20S,24R,27S,28S,29R,32R,33R,35S)-14-[(2R)-2,3-dihydroxy-4-methyl-5,6-dihydro-2H-pyran-2-yl]-28-hydroxy-5,7,9,19,29,35-hexamethyl-13,17,38,39,40,41,42,43-octaoxaoctacyclo[31.4.1.1~1,35~.1~2,5~.1~20,24~.1~24,27~.1~29,32~.0~12,16~]tritetraconta-8,10-diene-18,31-dione (non-preferred name)
RFP
RFP
Name:RIFAMPICIN
Formula:C43 H58 N4 O12
SMILES:O=C4c5c2c(O)c(C=NN1CCN(C)CC1)c3c(O)c2c(O)c(c5OC4(OC=CC(OC)C(C(OC(=O)C)C(C)C(O)C(C)C(O)C(C=CC=C(C(=O)N3)C)C)C)C)C
InChi:InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
Definition date:2001-03-16
Last modified:2011-06-04
Identifier:(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-8-{(E)-[(4-methylpiperazin-1-yl)imino]methyl}-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
A27
A27
Name:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
Formula:C23 H21 N3 O2
SMILES:CCCC(=O)Nc1n[nH]c2cc(c3ccc(O)cc3)c(cc12)c4ccccc4
InChi:InChI=1S/C23H21N3O2/c1-2-6-22(28)24-23-20-13-18(15-7-4-3-5-8-15)19(14-21(20)25-26-23)16-9-11-17(27)12-10-16/h3-5,7-14,27H,2,6H2,1H3,(H2,24,25,26,28)
Definition date:2010-01-22
Last modified:2011-06-04
Identifier:N-[6-(4-hydroxyphenyl)-5-phenyl-1H-indazol-3-yl]butanamide
SC
SC
Name:2-DEOXY-CYTIDINE-5'-THIOPHOSPHORATE
Formula:C9 H14 N3 O6 P S
SMILES:O=C1N=C(N)C=CN1C2OC(C(O)C2)COP(=S)(O)O
InChi:InChI=1S/C9H14N3O6PS/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(18-8)4-17-19(15,16)20/h1-2,5-6,8,13H,3-4H2,(H2,10,11,14)(H2,15,16,20)/t5-,6+,8+/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:2'-deoxy-5'-O-thiophosphonocytidine
SGM
SGM
Name:MONOTHIOGLYCEROL
Formula:C3 H8 O2 S
SMILES:OCC(O)CS
InChi:InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2/t3-/m1/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(2R)-3-sulfanylpropane-1,2-diol
SWI
SWI
Name:SWINHOLIDE A
Formula:C78 H132 O20
SMILES:O=C4OC(C(C)C(O)C(C)CCC1OC(C)CC(OC)C1)C(C)C(O)CC(O)C(C)C(OC)CC2OC(C=CC2)CC(O)CC=C(C=CC(=O)OC(C(C)C(O)CC(O)C(C)C(OC)CC3OC(C=CC3)CC(O)CC=C(C=C4)C)C(C)C(O)C(CCC5OC(CC(OC)C5)C)C)C
InChi:InChI=1S/C78H132O20/c1-45-23-29-57(79)37-59-19-17-21-61(95-59)41-71(91-15)52(8)68(82)44-70(84)54(10)78(56(12)76(88)48(4)28-32-64-40-66(90-14)36-50(6)94-64)98-74(86)34-26-46(2)24-30-58(80)38-60-20-18-22-62(96-60)42-72(92-16)51(7)67(81)43-69(83)53(9)77(97-73(85)33-25-45)55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23-,46-24+/t47-,48+,49-,50-,51-,52-,53-,54-,55-,56-,57+,58-,59-,60-,61-,62-,63-,64-,65+,66+,67-,68-,69+,70+,71-,72-,75-,76-,77-,78-/m0/s1
Definition date:2005-03-23
Last modified:2011-06-04
Identifier:(1R,3S,5E,7E,11S,12S,13R,15S,16S,17S,19S,23R,25R,27Z,29E,33S,34S,35R,37S,38S,39S,41S)-3,13,15,25,35,37-hexahydroxy-11-{(1S,2S,3R)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-33-{(1S,2S,3S)-2-hydroxy-5-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-1,3-dimethylpentyl}-17,39-dimethoxy-6,12,16,28,34,38-hexamethyl-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione
TAC
TAC
Name:TETRACYCLINE
Formula:C22 H24 N2 O8
SMILES:O=C3C2=C(O)C1(O)C(=O)C(=C(O)C(N(C)C)C1CC2C(O)(c4cccc(O)c34)C)C(=O)N
InChi:InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10-,15-,21+,22-/m0/s1
Definition date:1999-07-08
Last modified:2011-06-04
Identifier:(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-3,6,10,12,12a-pentahydroxy-6-methyl-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
3A1
3A1
Name:N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine
Formula:C29 H41 N4 O8 P
SMILES:O=C(O)C(NC(=O)C(NC(=O)C(C)CP(=O)(O)C(NC(=O)Cc1ccccc1)Cc2ccccc2)CCCCN)CO
InChi:InChI=1S/C29H41N4O8P/c1-20(27(36)31-23(14-8-9-15-30)28(37)32-24(18-34)29(38)39)19-42(40,41)26(17-22-12-6-3-7-13-22)33-25(35)16-21-10-4-2-5-11-21/h2-7,10-13,20,23-24,26,34H,8-9,14-19,30H2,1H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)(H,40,41)/t20-,23+,24-,26-/m1/s1
Definition date:2010-02-05
Last modified:2011-06-04
Identifier:N~2~-{(2S)-3-[(R)-hydroxy{(1R)-2-phenyl-1-[(phenylacetyl)amino]ethyl}phosphoryl]-2-methylpropanoyl}-L-lysyl-D-serine

225399

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