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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

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

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

9Y6

9Y6
Name:	(2E)-3-phenylprop-2-enal
Formula:	C9 H8 O
SMILES:	c1cccc(c1)C=[C@H]C=O
InChi:	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Synonyms:	Trans-Cinnamaldehyde
Definition date:	2018-08-29
Last modified:	2021-03-01
Release date:	2019-08-14
Identifier:	(2E)-3-phenylprop-2-enal

9YL

9YL
Name:	ethyl (2R)-2-oxidanylpropanoate
Formula:	C5 H10 O3
SMILES:	CCOC(=O)[CH](C)O
InChi:	InChI=1S/C5H10O3/c1-3-8-5(7)4(2)6/h4,6H,3H2,1-2H3/t4-/m1/s1
Synonyms:	Ethyl lactate
Definition date:	2018-08-30
Last modified:	2021-03-01
Release date:	2019-02-27
Identifier:	ethyl (2~{R})-2-oxidanylpropanoate

9Z1

9Z1
Name:	(3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione
Formula:	C23 H23 N5 O4
SMILES:	CC(C)(C35C2(NC(C(=C/c1cncn1)N2C(C(=C3)O)=O)=O)N(c4ccccc45)OC)/C=C
InChi:	InChI=1S/C23H23N5O4/c1-5-21(2,3)22-11-18(29)20(31)27-17(10-14-12-24-13-25-14)19(30)26-23(22,27)28(32-4)16-9-7-6-8-15(16)22/h5-13,29H,1H2,2-4H3,(H,24,25)(H,26,30)/b17-10+/t22-,23-/m0/s1
Synonyms:	Meleagrin
Definition date:	2017-06-27
Last modified:	2021-03-01
Release date:	2018-06-27
Identifier:	(3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione

A02

A02
Name:	(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide
Formula:	C40 H70 N18 O9
SMILES:	O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[N@H])N
InChi:	InChI=1S/C40H70N18O9/c41-16-6-5-11-24(55-26(59)14-4-2-8-18-49-37(66)31-29(61)30(62)38(67-31)58-22-54-28-32(42)52-21-53-34(28)58)35(64)48-17-7-1-3-15-27(60)56-25(13-10-20-51-40(46)47)36(65)57-23(33(43)63)12-9-19-50-39(44)45/h21-25,29-31,38,61-62H,1-20,41H2,(H2,43,63)(H,48,64)(H,49,66)(H,55,59)(H,56,60)(H,57,65)(H2,42,52,53)(H4,44,45,50)(H4,46,47,51)/t23-,24-,25-,29+,30-,31+,38-/m1/s1
Synonyms:	ARC-1012
Definition date:	2010-05-27
Last modified:	2021-03-01
Identifier:	(10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide (non-preferred name)

58O

58O
Name:	6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile
Formula:	C24 H23 F3 N6 O S
SMILES:	c12sc(CC(F)(F)F)cc1c(ncn2)NC3CCN(CC3)Cc4c(cc5c(c4)cc(C#N)n5)OC
InChi:	InChI=1S/C24H23F3N6OS/c1-34-21-9-20-14(7-17(11-28)31-20)6-15(21)12-33-4-2-16(3-5-33)32-22-19-8-18(10-24(25,26)27)35-23(19)30-13-29-22/h6-9,13,16,31H,2-5,10,12H2,1H3,(H,29,30,32)
Synonyms:	MI-336
Definition date:	2015-08-21
Last modified:	2021-03-01
Release date:	2016-03-30
Identifier:	6-methoxy-5-[(4-{[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino}piperidin-1-yl)methyl]-1H-indole-2-carbonitrile

591

591
Name:	(5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one
Formula:	C19 H19 N7 O
SMILES:	O=C4N(C(=NC4(c1cn(nc1)CC)c3cccc(c2cncnc2)c3)N)C
InChi:	InChI=1S/C19H19N7O/c1-3-26-11-16(10-23-26)19(17(27)25(2)18(20)24-19)15-6-4-5-13(7-15)14-8-21-12-22-9-14/h4-12H,3H2,1-2H3,(H2,20,24)/t19-/m0/s1
Synonyms:	WAY-256591
Definition date:	2011-06-03
Last modified:	2021-03-01
Identifier:	(5S)-2-amino-5-(1-ethyl-1H-pyrazol-4-yl)-3-methyl-5-[3-(pyrimidin-5-yl)phenyl]-3,5-dihydro-4H-imidazol-4-one

5A0

5A0
Name:	6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine
Formula:	C17 H21 F2 N5 S2
SMILES:	c12ncnc(c1cc(CC(F)F)s2)N3CCN(CC3)C4=NCC(S4)(C)C
InChi:	InChI=1S/C17H21F2N5S2/c1-17(2)9-20-16(26-17)24-5-3-23(4-6-24)14-12-7-11(8-13(18)19)25-15(12)22-10-21-14/h7,10,13H,3-6,8-9H2,1-2H3
Synonyms:	MI-859
Definition date:	2015-08-28
Last modified:	2021-03-01
Release date:	2015-09-09
Identifier:	6-(2,2-difluoroethyl)-4-[4-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidine

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

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

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

5DL

5DL
Name:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	n1cncn1CC(CP(O)(O)=O)O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m0/s1
Synonyms:	(S)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-09-28
Identifier:	[(2S)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

5H1

5H1
Name:	1H-indol-5-ol
Formula:	C8 H7 N O
SMILES:	Oc1cc2c(cc1)ncc2
InChi:	InChI=1S/C8H7NO/c10-7-1-2-8-6(5-7)3-4-9-8/h1-5,9-10H
Synonyms:	5-hydroxyindole
Definition date:	2009-01-20
Last modified:	2021-03-01
Identifier:	1H-indol-5-ol

5L9

5L9
Name:	(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol
Formula:	C14 H15 Cl2 N3 O
SMILES:	O[C](Cn1cncn1)(Cc2ccccc2Cl)C3(Cl)CC3
InChi:	InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2/t14-/m0/s1
Synonyms:	S-desthio-prothioconazole
Definition date:	2015-10-19
Last modified:	2021-03-01
Release date:	2016-02-10
Identifier:	(2~{S})-2-(1-chloranylcyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol

5LD

5LD
Name:	[(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid
Formula:	C5 H10 N3 O4 P
SMILES:	OP(O)(CC(O)Cn1ncnc1)=O
InChi:	InChI=1S/C5H10N3O4P/c9-5(2-13(10,11)12)1-8-4-6-3-7-8/h3-5,9H,1-2H2,(H2,10,11,12)/t5-/m1/s1
Synonyms:	(R)-C348
Definition date:	2015-09-10
Last modified:	2021-03-01
Release date:	2016-10-05
Identifier:	[(2R)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]phosphonic acid

37U

37U
Name:	D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide
Formula:	C21 H24 F N3 O2
SMILES:	O=C(NCc1cccc(F)c1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H24FN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1
Synonyms:	(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-((3-fluorophenyl)methyl)pyrrolidine-2-carboxamide
Definition date:	2007-11-30
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-(3-fluorobenzyl)-L-prolinamide

381

381
Name:	(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid
Formula:	C10 H22 N O2 P
SMILES:	O=P(O)(CC1CCCCC1)CCCN
InChi:	InChI=1S/C10H22NO2P/c11-7-4-8-14(12,13)9-10-5-2-1-3-6-10/h10H,1-9,11H2,(H,12,13)
Synonyms:	CGP 46381
Definition date:	2013-09-19
Last modified:	2021-03-01
Release date:	2013-12-11
Identifier:	(S)-(3-aminopropyl)(cyclohexylmethyl)phosphinic acid

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