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POW
POW
Name:Diperodon
Formula:C22 H27 N3 O4
SMILES:O=C(Nc1ccccc1)OC[CH](CN2CCCCC2)OC(=O)Nc3ccccc3
InChi:InChI=1S/C22H27N3O4/c26-21(23-18-10-4-1-5-11-18)28-17-20(16-25-14-8-3-9-15-25)29-22(27)24-19-12-6-2-7-13-19/h1-2,4-7,10-13,20H,3,8-9,14-17H2,(H,23,26)(H,24,27)/t20-/m1/s1
Synonyms:[(2~{R})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
Definition date:2020-04-27
Last modified:2021-03-01
Release date:2021-01-13
Identifier:[(2~{R})-2-(phenylcarbamoyloxy)-3-piperidin-1-yl-propyl] ~{N}-phenylcarbamate
BRH
BRH
Name:(S)-2-AMINO-3-(4-BROMO-3-HYDROXY-ISOXAZOL-5-YL)PROPIONIC ACID
Formula:C6 H7 Br N2 O4
SMILES:Brc1c(onc1O)CC(C(=O)O)N
InChi:InChI=1S/C6H7BrN2O4/c7-4-3(13-9-5(4)10)1-2(8)6(11)12/h2H,1,8H2,(H,9,10)(H,11,12)
Synonyms:BR-HIBO
Definition date:2002-07-11
Last modified:2021-03-01
Identifier:3-(4-bromo-3-hydroxyisoxazol-5-yl)alanine
688
688
Name:2-[AMINO(IMINO)METHYL]-2-HYDROXYPHENOXY]-6-[3-(4,5-DIHYDRO-1H-IMIDAZOL-2-YL)PHENOXY]PYRIDINE-4-CARBOXYLIC ACID
Formula:C22 H17 N5 O5
SMILES:O=C(O)c2cc(nc(Oc1cc(C(=[N@H])N)ccc1O)c2)Oc3cccc(c3)c4nccn4
InChi:InChI=1S/C22H17N5O5/c23-20(24)12-4-5-16(28)17(9-12)32-19-11-14(22(29)30)10-18(27-19)31-15-3-1-2-13(8-15)21-25-6-7-26-21/h1-11,28H,(H3,23,24)(H,25,26)(H,29,30)
Synonyms:ZK-806688
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(1H-imidazol-2-yl)phenoxy]pyridine-4-carboxylic acid
696
696
Name:3-{5-[AMINO(IMINIO)METHYL]-1H-INDOL-2-YL}-1,1'-BIPHENYL-2-OLATE
Formula:C21 H17 N3 O
SMILES:[O-]c4c(c1ccccc1)cccc4c3cc2cc(ccc2n3)C(=[NH2+])N
InChi:InChI=1S/C21H17N3O/c22-21(23)14-9-10-18-15(11-14)12-19(24-18)17-8-4-7-16(20(17)25)13-5-2-1-3-6-13/h1-12,24-25H,(H3,22,23)
Synonyms:CRA_8696
Definition date:2003-03-14
Last modified:2021-03-01
Identifier:3-{5-[amino(iminio)methyl]-1H-indol-2-yl}biphenyl-2-olate
PR8
PR8
Name:5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
Formula:C15 H21 N6 O8 P
SMILES:O=P(OC(=O)C1NCCC1)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4O
InChi:InChI=1S/C15H21N6O8P/c16-12-9-13(19-5-18-12)21(6-20-9)14-11(23)10(22)8(28-14)4-27-30(25,26)29-15(24)7-2-1-3-17-7/h5-8,10-11,14,17,22-23H,1-4H2,(H,25,26)(H2,16,18,19)/t7-,8+,10+,11+,14+/m0/s1
Synonyms:prolyl-adenylate
Definition date:2009-07-16
Last modified:2021-03-01
Identifier:5'-O-[(R)-hydroxy{[(2S)-pyrrolidin-2-ylcarbonyl]oxy}phosphoryl]adenosine
69O
69O
Name:2-oxopentanoic acid
Formula:C5 H8 O3
SMILES:CCCC(C(O)=O)=O
InChi:InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
Synonyms:2-Ketopentanoic acid
Definition date:2016-02-22
Last modified:2021-03-01
Release date:2016-03-09
Identifier:2-oxopentanoic acid
PRU
PRU
Name:(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
Formula:C12 H18 O8
SMILES:O=C(O)C(CC(C(=O)O)CCC(=O)O)CC(C(=O)O)C
InChi:InChI=1S/C12H18O8/c1-6(10(15)16)4-8(12(19)20)5-7(11(17)18)2-3-9(13)14/h6-8H,2-5H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H,19,20)/t6-,7-,8-/m1/s1
Synonyms:Polyacrylic acid
Definition date:2014-08-27
Last modified:2021-03-01
Release date:2015-06-10
Identifier:(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
6AC
6AC
Name:prop-2-enenitrile
Formula:C3 H3 N
SMILES:N#CC=C
InChi:InChI=1S/C3H3N/c1-2-3-4/h2H,1H2
Synonyms:Acrylonitrile
Definition date:2013-07-16
Last modified:2021-03-01
Release date:2013-07-24
Identifier:prop-2-enenitrile
6AD
6AD
Name:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
Formula:C11 H17 N5 O10 P2 S
SMILES:O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H17N5O10P2S/c1-29-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(25-10)2-24-28(22,23)26-27(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Synonyms:2-methylthio-adenosine-5'-diphosphate
Definition date:2014-03-31
Last modified:2021-03-01
Release date:2014-04-30
Identifier:2-(methylsulfanyl)adenosine 5'-(trihydrogen diphosphate)
6AM
6AM
Name:4,6-diamino-1,3,5-triazin-2-ol
Formula:C3 H5 N5 O
SMILES:Oc1nc(nc(n1)N)N
InChi:InChI=1S/C3H5N5O/c4-1-6-2(5)8-3(9)7-1/h(H5,4,5,6,7,8,9)
Synonyms:Ammeline
Definition date:2013-07-22
Last modified:2021-03-01
Release date:2014-01-22
Identifier:4,6-diamino-1,3,5-triazin-2-ol
6AT
6AT
Name:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
Formula:C11 H18 N5 O13 P3 S
SMILES:O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(nc(SC)nc12)N)C(O)C3O
InChi:InChI=1S/C11H18N5O13P3S/c1-33-11-14-8(12)5-9(15-11)16(3-13-5)10-7(18)6(17)4(27-10)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-4,6-7,10,17-18H,2H2,1H3,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t4-,6-,7-,10-/m1/s1
Synonyms:2-methylthio-adenosine-5'-triphosphate
Definition date:2014-04-01
Last modified:2021-03-01
Release date:2014-04-30
Identifier:2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate)
PSI
PSI
Name:methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
Formula:C29 H47 N5 O7
SMILES:O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C
InChi:InChI=1S/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1
Synonyms:SKF 107457
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate
PT7
PT7
Name:chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)
Formula:C29 H23 Cl N P Pt
SMILES:[Pt+2]2(n1ccccc1c3ccccc23)(Cl)P(c4ccccc4)(c5ccccc5)c6ccccc6
InChi:InChI=1S/C18H15P.C11H8N.ClH.Pt/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18
Synonyms:PtII(2-phenylpyridine)(tri-phenylphosphine)Cl
Definition date:2018-07-18
Last modified:2021-03-01
Release date:2018-11-14
Identifier:chloro[2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~](triphenyl-lambda~5~-phosphanyl)platinum(2+)
PUA
PUA
Name:ADENYLATE-3'-PHOSPHATE-[[2'-DEOXY-URIDINE-5'-PHOSPHATE]-3'-PHOSPHATE]
Formula:C19 H27 N7 O20 P4
SMILES:O=C1C=CN(C(=O)N1)C5OC(COP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)OCC4OC(n3cnc2c(ncnc23)N)C(O)C4OP(=O)(O)O)C5
InChi:InChI=1S/C19H27N7O20P4/c20-16-13-17(22-6-21-16)26(7-23-13)18-14(28)15(45-48(33,34)35)10(43-18)5-41-49(36,37)46-50(38,39)44-8-3-12(25-2-1-11(27)24-19(25)29)42-9(8)4-40-47(30,31)32/h1-2,6-10,12,14-15,18,28H,3-5H2,(H,36,37)(H,38,39)(H2,20,21,22)(H,24,27,29)(H2,30,31,32)(H2,33,34,35)/t8-,9+,10+,12+,14+,15+,18+/m0/s1
Synonyms:U-PI-A-PI
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (2R,3S,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-[(phosphonooxy)methyl]tetrahydrofuran-3-yl dihydrogen diphosphate (non-preferred name)
PUM
PUM
Name:(1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol
Formula:C17 H26 N8 O9
SMILES:O=C1C(=CNC(N1)=O)C2OC(C(C2O)O)CNC(=O)C(N(O)C(=O)CN/C(N)=N)CCC(N)=O
InChi:InChI=1S/C17H26N8O9/c18-9(26)2-1-7(25(33)10(27)5-22-16(19)20)15(31)21-4-8-11(28)12(29)13(34-8)6-3-23-17(32)24-14(6)30/h3,7-8,11-13,28-29,33H,1-2,4-5H2,(H2,18,26)(H,21,31)(H4,19,20,22)(H2,23,24,30,32)/t7-,8+,11+,12+,13-/m0/s1
Synonyms:pseudouridimycin
Definition date:2017-02-13
Last modified:2021-03-01
Release date:2017-07-05
Identifier:(1S)-1,4-anhydro-5-[(N-carbamimidoylglycyl-N~2~-hydroxy-L-glutaminyl)amino]-5-deoxy-1-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-ribitol
PUT
PUT
Name:1,4-DIAMINOBUTANE
Formula:C4 H12 N2
SMILES:NCCCCN
InChi:InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2
Synonyms:PUTRESCINE
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:butane-1,4-diamine
PVB
PVB
Name:PURVALANOL B
Formula:C20 H25 Cl N6 O3
SMILES:O=C(O)c1ccc(cc1Cl)Nc3nc(nc2c3ncn2C(C)C)NC(C(C)C)CO
InChi:InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
Synonyms:2-CHLORO-4-{[2-{[(1R)-1-(HYDROXYMETHYL)-2-METHYLPROPYL]AMINO}-9-(1-METHYLETHYL)-9H-PURIN-6-YL]AMINO}BENZOIC ACID
Definition date:1999-07-08
Last modified:2021-03-01
Identifier:2-chloro-4-{[2-{[(1R)-1-(hydroxymethyl)-2-methylpropyl]amino}-9-(1-methylethyl)-9H-purin-6-yl]amino}benzoic acid
6EU
6EU
Name:resiniferatoxin
Formula:C37 H40 O9
SMILES:COc1cc(ccc1O)CC(=O)OCC=3CC2(C(C=C(C2=O)C)C54C(C=3)C6C(CC4C)(OC(O5)(O6)Cc7ccccc7)C(=C)C)O
InChi:InChI=1S/C37H40O9/c1-21(2)35-17-23(4)37-27(33(35)44-36(45-35,46-37)19-24-9-7-6-8-10-24)14-26(18-34(41)30(37)13-22(3)32(34)40)20-43-31(39)16-25-11-12-28(38)29(15-25)42-5/h6-15,23,27,30,33,38,41H,1,16-20H2,2-5H3/t23-,27+,30-,33-,34-,35-,36-,37-/m1/s1
Synonyms:RTX
Definition date:2016-03-23
Last modified:2021-03-01
Release date:2016-05-25
Identifier:[(2S,3aR,3bS,6aR,9aR,9bR,10R,11aR)-2-benzyl-6a-hydroxy-8,10-dimethyl-7-oxo-11a-(prop-1-en-2-yl)-3a,6,6a,7,9a,10,11,11a-octahydro-2H,3bH-2,9b-epoxyazuleno[4',5':5,6]benzo[1,2-d][1,3]dioxol-5-yl]methyl (4-hydroxy-3-methoxyphenyl)acetate
6F0
6F0
Name:2-azanyl-6-fluoranyl-benzoic acid
Formula:C7 H6 F N O2
SMILES:O=C(O)c1c(F)cccc1N
InChi:InChI=1S/C7H6FNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
Synonyms:6-fluoroanthranilate
Definition date:2014-02-06
Last modified:2021-03-01
Release date:2014-04-23
Identifier:2-amino-6-fluorobenzoic acid
PXO
PXO
Name:(1Z)-propanal oxime
Formula:C3 H7 N O
SMILES:N(/O)=C/CC
InChi:InChI=1S/C3H7NO/c1-2-3-4-5/h3,5H,2H2,1H3/b4-3-
Synonyms:(Z)-propionaldoxime
Definition date:2009-03-31
Last modified:2021-03-01
Identifier:(1Z)-propanal oxime
6GY
6GY
Name:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
Formula:C29 H39 Cl N7 O2 P
SMILES:c1(cnc(nc1Nc2c(P(C)(=O)C)cccc2)Nc3ccc(cc3OC)N4CCC(CC4)N5CCN(CC5)C)Cl
InChi:InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
Synonyms:Brigatinib
Definition date:2016-04-07
Last modified:2021-03-01
Release date:2016-05-25
Identifier:5-chloro-N~4~-[2-(dimethylphosphoryl)phenyl]-N~2~-{2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}pyrimidine-2,4-diamine
PYG
PYG
Name:BENZENE-1,2,3-TRIOL
Formula:C6 H6 O3
SMILES:Oc1cccc(O)c1O
InChi:InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H
Synonyms:PYROGALLOL
Definition date:2004-07-27
Last modified:2021-03-01
Identifier:benzene-1,2,3-triol
PYI
PYI
Name:1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-METHYLPYRIDINIUM
Formula:C14 H21 N4 O7 P2
SMILES:O=P(O)(O)OP(=O)(O)OCCc1ccc[n+](c1C)Cc2cnc(nc2N)C
InChi:InChI=1S/C14H20N4O7P2/c1-10-12(5-7-24-27(22,23)25-26(19,20)21)4-3-6-18(10)9-13-8-16-11(2)17-14(13)15/h3-4,6,8H,5,7,9H2,1-2H3,(H4-,15,16,17,19,20,21,22,23)/p+1
Synonyms:PYRITHIAMIN PYROPHOSPHATE
Definition date:2005-11-17
Last modified:2021-03-01
Identifier:1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-3-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-2-methylpyridinium
PZA
PZA
Name:PYRAZINE-2-CARBOXAMIDE
Formula:C5 H5 N3 O
SMILES:O=C(N)c1nccnc1
InChi:InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Synonyms:Pyrazinamide
Definition date:2004-09-06
Last modified:2021-03-01
Identifier:pyrazine-2-carboxamide
6HS
6HS
Name:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside
Formula:C19 H36 N4 O8
SMILES:O(C2C(O)C(OC1OC(=CCC1N)CO)C(N)CC2N)C3OCC(O)(C(NC)C3O)C
InChi:InChI=1S/C19H36N4O8/c1-19(27)7-28-18(13(26)16(19)23-2)31-15-11(22)5-10(21)14(12(15)25)30-17-9(20)4-3-8(6-24)29-17/h3,9-18,23-27H,4-7,20-22H2,1-2H3/t9-,10+,11-,12+,13-,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:6'-hydroxysisomicin
Definition date:2012-09-03
Last modified:2021-03-01
Release date:2013-04-03
Identifier:(1S,2S,3R,4S,6R)-4,6-diamino-3-{[(2S,3R)-3-amino-6-(hydroxymethyl)-3,4-dihydro-2H-pyran-2-yl]oxy}-2-hydroxycyclohexyl 3-deoxy-4-C-methyl-3-(methylamino)-beta-L-arabinopyranoside

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