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5AA
5AA
Name:N6-DIMETHYL-3'-AMINO-ADENOSINE-5'-MONOPHOSPHATE
Formula:C12 H19 N6 O6 P
SMILES:O=P(O)(O)OCC3OC(n2cnc1c2ncnc1N(C)C)C(O)C3N
InChi:InChI=1S/C12H19N6O6P/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(19)7(13)6(24-12)3-23-25(20,21)22/h4-7,9,12,19H,3,13H2,1-2H3,(H2,20,21,22)/t6-,7-,9-,12-/m1/s1
Synonyms:PUROMYCIN AMINONUCLEOSIDE-5'-MONOPHOSPHATE
Definition date:2004-12-29
Last modified:2021-03-01
Identifier:3'-amino-3'-deoxy-N,N-dimethyladenosine 5'-(dihydrogen phosphate)
5AE
5AE
Name:4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
Formula:C8 H12 N4 O5
SMILES:O=C1N=C(N=CN1C2OC(C(O)C2O)CO)N
InChi:InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1
Synonyms:5-azacytidine
Definition date:2014-05-19
Last modified:2021-03-01
Release date:2014-06-25
Identifier:4-amino-1-(beta-D-ribofuranosyl)-1,3,5-triazin-2(1H)-one
5AL
5AL
Name:5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine
Formula:C13 H19 N6 O8 P
SMILES:O=P(OC(=O)C(N)C)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C13H19N6O8P/c1-5(14)13(22)27-28(23,24)25-2-6-8(20)9(21)12(26-6)19-4-18-7-10(15)16-3-17-11(7)19/h3-6,8-9,12,20-21H,2,14H2,1H3,(H,23,24)(H2,15,16,17)/t5-,6+,8+,9+,12+/m0/s1
Synonyms:Alanyl Adenylate
Definition date:2009-06-25
Last modified:2021-03-01
Identifier:5'-O-[(R)-{[(2S)-2-aminopropanoyl]oxy}(hydroxy)phosphoryl]adenosine
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
5BQ
5BQ
Name:2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
Formula:C14 H13 Cl O5 S
SMILES:O=C1C(C(CCC1)=O)C(=O)c2ccc(cc2Cl)S(=O)(C)=O
InChi:InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3
Synonyms:Sulcotrione
Definition date:2015-09-03
Last modified:2021-03-01
Release date:2016-09-07
Identifier:2-[2-chloro-4-(methylsulfonyl)benzoyl]cyclohexane-1,3-dione
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
5DK
5DK
Name:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine
Formula:C14 H22 N5 O7 P
SMILES:c1(C)ncc(c(c1O)/C=N/C(CCCN/C(N)=N)C(O)=O)COP(O)(O)=O
InChi:InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,11,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b19-6+/t11-/m1/s1
Synonyms:PLP-DArg
Definition date:2015-09-09
Last modified:2021-03-01
Release date:2015-11-25
Identifier:(E)-N~2~-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-arginine
PY4
PY4
Name:2-[O-PHOSPHONOPYRIDOXYL]-AMINO- BUTYRIC ACID
Formula:C12 H19 N2 O7 P
SMILES:O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CC
InChi:InChI=1S/C12H19N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h4,10,14-15H,3,5-6H2,1-2H3,(H,16,17)(H2,18,19,20)/t10-/m1/s1
Synonyms:VITAMIN B6 COMPLEXED WITH 2-AMINO-BUTYRIC ACID
Definition date:1999-08-18
Last modified:2021-03-01
Identifier:(2R)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]butanoic acid
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
PZP
PZP
Name:[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:C8 H11 N2 O5 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C=[N@H])C
InChi:InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/b9-2+
Synonyms:pyridoximine-5'-phosphate
Definition date:2010-04-23
Last modified:2021-03-01
Identifier:{5-hydroxy-4-[(E)-iminomethyl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
9K6
9K6
Name:5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
Formula:C15 H19 N3 O2 S
SMILES:C[CH]1CNCCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/t12-/m0/s1
Synonyms:1-(5-Isoquinolinylsulfonyl)-7-methylhomopiperazin
Definition date:2016-12-03
Last modified:2021-03-01
Release date:2018-06-06
Identifier:5-[[(2~{S})-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
9LF
9LF
Name:(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
Formula:C39 H49 N O14
SMILES:COC1C(C(C(C(C(C(C(C=CC=C(C(Nc4c(c3c(c(c2OC(OC=C1)(C)C(c2c3c(c4)OC(=O)CO)=O)C)O)O)=O)C)C)O)C)O)C)OC(C)=O)C
InChi:InChI=1S/C39H49NO14/c1-17-11-10-12-18(2)38(49)40-24-15-26(53-27(43)16-41)28-29(34(24)47)33(46)22(6)36-30(28)37(48)39(8,54-36)51-14-13-25(50-9)19(3)35(52-23(7)42)21(5)32(45)20(4)31(17)44/h10-15,17,19-21,25,31-32,35,41,44-47H,16H2,1-9H3,(H,40,49)/b11-10+,14-13+,18-12+/t17-,19+,20+,21+,25-,31-,32+,35+,39-/m0/s1
Synonyms:Rifamycin L
Definition date:2018-05-24
Last modified:2021-03-01
Release date:2018-07-04
Identifier:(2S,12E,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-5,6,17,19-tetrahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-9-yl hydroxyacetate
9PC
9PC
Name:3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
Formula:C14 H8 Cl F2 N3 O2 S
SMILES:Fc3ccc(OCc1nc2cc(Cl)cnc2s1)c(F)c3C(=O)N
InChi:InChI=1S/C14H8ClF2N3O2S/c15-6-3-8-14(19-4-6)23-10(20-8)5-22-9-2-1-7(16)11(12(9)17)13(18)21/h1-4H,5H2,(H2,18,21)
Synonyms:PC190723
Definition date:2012-01-27
Last modified:2021-03-01
Identifier:3-[(6-chloro[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluorobenzamide
9PD
9PD
Name:Dodecyldimethylphosphine oxide
Formula:C14 H31 O P
SMILES:CCCCCCCCCCCCP(=O)(C)C
InChi:InChI=1S/C14H31OP/c1-4-5-6-7-8-9-10-11-12-13-14-16(2,3)15/h4-14H2,1-3H3
Synonyms:APO-12
Definition date:2020-04-16
Last modified:2021-03-01
Release date:2020-10-28
Identifier:dodecyl(dimethyl)oxo-lambda~5~-phosphane
9PE
9PE
Name:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Formula:C30 H60 N O8 P
SMILES:O=C(OCC(OC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(OCCN)O)CCCCCC
InChi:InChI=1S/C30H60NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(33)39-28(27-38-40(34,35)37-25-24-31)26-36-29(32)22-20-8-6-4-2/h28H,3-27,31H2,1-2H3,(H,34,35)/t28-/m1/s1
Synonyms:3-SN-PHOSPHATIDYLETHANOLAMINE
Definition date:2008-04-28
Last modified:2021-03-01
Identifier:(1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate
Q8V
Q8V
Name:ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate
Formula:C12 H12 N2 O2
SMILES:c1cc(C(=C(C(OCC)=O)C#N)N)ccc1
InChi:InChI=1S/C12H12N2O2/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7H,2,14H2,1H3/b11-10-
Synonyms:phenamacril
Definition date:2019-10-03
Last modified:2021-03-01
Release date:2020-03-25
Identifier:ethyl (2Z)-3-amino-2-cyano-3-phenylprop-2-enoate
9PL
9PL
Name:(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
Formula:C11 H16 N2 O2
SMILES:O=C2OCC(Cc1n(cnc1)C)C2CC
InChi:InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
Synonyms:PILOCARPINE
Definition date:2011-07-26
Last modified:2021-03-01
Identifier:(3S,4R)-3-ethyl-4-[(1-methyl-1H-imidazol-5-yl)methyl]dihydrofuran-2(3H)-one
9QY
9QY
Name:methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
Formula:C20 H19 Cl N2 O4
SMILES:COC(=O)c3c(cc(c(c3CCc2nccn2Cc1ccccc1)Cl)O)O
InChi:InChI=1S/C20H19ClN2O4/c1-27-20(26)18-14(19(21)16(25)11-15(18)24)7-8-17-22-9-10-23(17)12-13-5-3-2-4-6-13/h2-6,9-11,24-25H,7-8,12H2,1H3
Synonyms:resorcinylic inhibitor BnIm
Definition date:2017-06-01
Last modified:2021-03-01
Release date:2018-04-18
Identifier:methyl 2-[2-(1-benzyl-1H-imidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate
QB5
QB5
Name:N-(2-(1H-imidazol-4-yl)ethyl)-4-acetamido-3-(benzyloxy)benzamide
Formula:C21 H22 N4 O3
SMILES:CC(=O)Nc1ccc(cc1OCc2ccccc2)C(=O)NCCc3c[nH]cn3
InChi:InChI=1S/C21H22N4O3/c1-15(26)25-19-8-7-17(21(27)23-10-9-18-12-22-14-24-18)11-20(19)28-13-16-5-3-2-4-6-16/h2-8,11-12,14H,9-10,13H2,1H3,(H,22,24)(H,23,27)(H,25,26)
Synonyms:4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
Definition date:2020-06-01
Last modified:2021-03-01
Release date:2020-07-29
Identifier:4-acetamido-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]-3-phenylmethoxy-benzamide
9SC
9SC
Name:7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
Formula:C23 H27 Cl2 N3 O2
SMILES:Clc1cccc(N2CCN(CCCCOc3ccc4CCC(=O)Nc4c3)CC2)c1Cl
InChi:InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
Synonyms:Aripiprazole
Definition date:2018-07-11
Last modified:2021-03-01
Release date:2018-10-24
Identifier:7-[4-[4-[2,3-bis(chloranyl)phenyl]piperazin-1-yl]butoxy]-3,4-dihydro-1~{H}-quinolin-2-one
9SL
9SL
Name:[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
Formula:C10 H17 N7 O4
SMILES:C132C(CCN1C(=NC(COC(=O)N)C2NC(=N3)N)N)(O)O
InChi:InChI=1S/C10H17N7O4/c11-6-15-5-4(3-21-8(13)18)14-7(12)17-2-1-9(19,20)10(5,17)16-6/h4-5,19-20H,1-3H2,(H2,12,14)(H2,13,18)(H3,11,15,16)/t4-,5-,10-/m0/s1
Synonyms:Saxitoxin
Definition date:2018-07-18
Last modified:2021-03-01
Release date:2018-08-08
Identifier:[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,9,10-tetrahydro-3H,8H-pyrrolo[1,2-c]purin-4-yl]methyl carbamate
9SR
9SR
Name:(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
Formula:C11 H17 N3 O8
SMILES:N1C32C(C(N=C1N)O)C4C(CO)(C(C2O)OC(C3O)(O4)O)O
InChi:InChI=1S/C11H17N3O8/c12-8-13-6(17)2-4-9(19,1-15)5-3(16)10(2,14-8)7(18)11(20,21-4)22-5/h2-7,15-20H,1H2,(H3,12,13,14)/t2-,3-,4-,5+,6-,7+,9+,10-,11+/m1/s1
Synonyms:Tetrodotoxin
Definition date:2018-07-18
Last modified:2021-03-01
Release date:2018-08-08
Identifier:(1R,5R,6R,7R,9S,11S,12S,13S,14S)-3-amino-14-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.1~7,11~.0~1,6~]tetradec-3-ene-5,9,12,13,14-pentol (non-preferred name)
9SV
9SV
Name:2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
Formula:C21 H20 N2 O2 S
SMILES:C1N(CCN(C1)C2=C(C(c3ccccc3C2=O)=O)Sc4ccccc4)C
InChi:InChI=1S/C21H20N2O2S/c1-22-11-13-23(14-12-22)18-19(24)16-9-5-6-10-17(16)20(25)21(18)26-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3
Synonyms:BOUND FORM
Definition date:2017-06-07
Last modified:2021-03-01
Release date:2017-06-21
Identifier:2-(4-methylpiperazin-1-yl)-3-(phenylsulfanyl)naphthalene-1,4-dione
9TB
9TB
Name:(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid
Formula:C19 H24 F N3 O8
SMILES:OC(=O)CC[CH](NC(=O)N[CH](CCCC(=O)NCc1ccc(F)cc1)C(O)=O)C(O)=O
InChi:InChI=1S/C19H24FN3O8/c20-12-6-4-11(5-7-12)10-21-15(24)3-1-2-13(17(27)28)22-19(31)23-14(18(29)30)8-9-16(25)26/h4-7,13-14H,1-3,8-10H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H2,22,23,31)/t13-,14-/m0/s1
Synonyms:CFBzOG
Definition date:2017-07-10
Last modified:2021-03-01
Release date:2018-08-01
Identifier:(2~{S})-2-[[(2~{S})-6-[(4-fluorophenyl)methylamino]-1-oxidanyl-1,6-bis(oxidanylidene)hexan-2-yl]carbamoylamino]pentanedioic acid

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