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799

799
Name:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide
Formula:	C24 H28 N8 O2
SMILES:	C(N)(C(C)(C)n5cc(c1cc2c(cc1)c3n(CCO2)cc(n3)c4nc(C)nn4C(C)C)cn5)=O
InChi:	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
Synonyms:	taselisib
Definition date:	2016-09-13
Last modified:	2021-03-01
Release date:	2017-01-11
Identifier:	2-methyl-2-(4-{2-[3-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-1H-pyrazol-1-yl)propanamide

79A

79A
Name:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile
Formula:	C17 H12 F3 N O4 S
SMILES:	N#Cc1cc(cc(c1)F)Oc2ccc(c3c2CC(C3O)(F)F)S(C)(=O)=O
InChi:	InChI=1S/C17H12F3NO4S/c1-26(23,24)14-3-2-13(12-7-17(19,20)16(22)15(12)14)25-11-5-9(8-21)4-10(18)6-11/h2-6,16,22H,7H2,1H3/t16-/m0/s1
Synonyms:	PT2385
Definition date:	2016-09-14
Last modified:	2021-03-01
Release date:	2016-09-21
Identifier:	3-{[(1S)-2,2-difluoro-1-hydroxy-7-(methylsulfonyl)-2,3-dihydro-1H-inden-4-yl]oxy}-5-fluorobenzonitrile

4WV

4WV
Name:	bis(cyanido-kappaC)(dicarbonyl)-mu-(oxomethylidene)-mu-(oxydimethanethiolate-1kappaS:2kappaS)diiron(2+)
Formula:	C7 H4 Fe2 N2 O4 S2
SMILES:	O=C1[Fe]\|2(S\|3COCS\|2[Fe]1\|3(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C2H4OS2.2CN.3CO.2Fe/c4-1-3-2-5
Synonyms:	oxodithiolato-bridged [2Fe2S] cluster
Definition date:	2015-06-15
Last modified:	2021-03-01
Release date:	2015-11-11

C2G

C2G
Name:	[CYTIDINE-5'-PHOSPHATE] GLYCERYLPHOSPHORIC ACID ESTER
Formula:	C12 H21 N3 O13 P2
SMILES:	O=P(O)(OCC(O)CO)OP(=O)(O)OCC2OC(N1C(=O)N=C(N)C=C1)C(O)C2O
InChi:	InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1
Synonyms:	CYTIDINE 5'-DIPHOSPHOGLYCEROL
Definition date:	2002-10-29
Last modified:	2021-03-01
Identifier:	5'-O-[(S)-{[(R)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine

C2N

C2N
Name:	3-chloro-D-alanine
Formula:	C3 H6 Cl N O2
SMILES:	ClCC(N)C(=O)O
InChi:	InChI=1S/C3H6ClNO2/c4-1-2(5)3(6)7/h2H,1,5H2,(H,6,7)/t2-/m1/s1
Synonyms:	3-CHLOROALANINATE
Definition date:	2004-08-30
Last modified:	2021-03-01
Identifier:	3-chloro-D-alanine

C3M

C3M
Name:	N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]NAPHTHALENE-2-SULFONAMIDE
Formula:	C20 H22 N2 O3 S
SMILES:	O=S(=O)(c2cc1ccccc1cc2)NCC(O)C(N)Cc3ccccc3
InChi:	InChI=1S/C20H22N2O3S/c21-19(12-15-6-2-1-3-7-15)20(23)14-22-26(24,25)18-11-10-16-8-4-5-9-17(16)13-18/h1-11,13,19-20,22-23H,12,14,21H2/t19-,20+/m0/s1
Synonyms:	INHIBITOR OF THROMBIN
Definition date:	2005-12-08
Last modified:	2021-03-01
Identifier:	N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]naphthalene-2-sulfonamide

C3S

C3S
Name:	CHOLEST-5-EN-3-YL HYDROGEN SULFATE
Formula:	C27 H46 O4 S
SMILES:	O=S(=O)(O)OC4CCC3(C(=CCC2C1C(C(C(C)CCCC(C)C)CC1)(C)CCC23)C4)C
InChi:	InChI=1S/C27H46O4S/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-32(28,29)30)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3,(H,28,29,30)/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
Synonyms:	CHOLESTEROL-SULFATE
Definition date:	2004-01-23
Last modified:	2021-03-01
Identifier:	(3alpha,8alpha,17alpha)-cholest-5-en-3-yl hydrogen sulfate

C4H

C4H
Name:	N-[4-({[5-(DIMETHYLAMINO)-1-NAPHTHYL]SULFONYL}AMINO)BUTYL]-3-SULFANYLPROPANAMIDE
Formula:	C19 H27 N3 O3 S2
SMILES:	O=C(NCCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)CCS
InChi:	InChI=1S/C19H27N3O3S2/c1-22(2)17-9-5-8-16-15(17)7-6-10-18(16)27(24,25)21-13-4-3-12-20-19(23)11-14-26/h5-10,21,26H,3-4,11-14H2,1-2H3,(H,20,23)
Synonyms:	N-[2-(5-DIMETHYLAMINO-NAPHTHALENE-1-SULFONYLAMINO)BUTHYL]-3-MERCAPTOPROPIONAMIDE
Definition date:	2005-03-18
Last modified:	2021-03-01
Identifier:	N-[4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)butyl]-3-sulfanylpropanamide

C4M

C4M
Name:	N-[(2R,3S)-3-AMINO-2-HYDROXY-4-PHENYLBUTYL]-4-METHOXY-2,3,6-TRIMETHYLBENZENESULFONAMIDE
Formula:	C20 H28 N2 O4 S
SMILES:	O=S(=O)(c1c(cc(OC)c(c1C)C)C)NCC(O)C(N)Cc2ccccc2
InChi:	InChI=1S/C20H28N2O4S/c1-13-10-19(26-4)14(2)15(3)20(13)27(24,25)22-12-18(23)17(21)11-16-8-6-5-7-9-16/h5-10,17-18,22-23H,11-12,21H2,1-4H3/t17-,18+/m0/s1
Synonyms:	INHIBITOR OF THROMBIN
Definition date:	2005-12-09
Last modified:	2021-03-01
Identifier:	N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-methoxy-2,3,6-trimethylbenzenesulfonamide

C5R

C5R
Name:	(2S)-2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid
Formula:	C31 H38 N2 O3
SMILES:	CC(C)c1ccc2c(CC[CH]3[C](C)(CCC[C]23C)C(=O)N[CH](Cc4c[nH]c5ccccc45)C(O)=O)c1
InChi:	InChI=1S/C31H38N2O3/c1-19(2)20-10-12-24-21(16-20)11-13-27-30(24,3)14-7-15-31(27,4)29(36)33-26(28(34)35)17-22-18-32-25-9-6-5-8-23(22)25/h5-6,8-10,12,16,18-19,26-27,32H,7,11,13-15,17H2,1-4H3,(H,33,36)(H,34,35)/t26-,27+,30+,31+/m0/s1
Synonyms:	N-Dehydroabietoyl-L-Tryptophan
Definition date:	2019-04-10
Last modified:	2021-03-01
Release date:	2020-03-18
Identifier:	(2~{S})-2-[[(1~{R},4~{a}~{S},10~{a}~{R})-1,4~{a}-dimethyl-7-propan-2-yl-2,3,4,9,10,10~{a}-hexahydrophenanthren-1-yl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoic acid

511

511
Name:	[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid
Formula:	C18 H14 Cl N O4
SMILES:	Clc1ccc(cc1)C(=O)n3c2ccc(OC)cc2c(c3)CC(=O)O
InChi:	InChI=1S/C18H14ClNO4/c1-24-14-6-7-16-15(9-14)12(8-17(21)22)10-20(16)18(23)11-2-4-13(19)5-3-11/h2-7,9-10H,8H2,1H3,(H,21,22)
Synonyms:	2'-desmethyl-indomethacin
Definition date:	2012-01-19
Last modified:	2021-03-01
Release date:	2013-03-06
Identifier:	[1-(4-chlorobenzoyl)-5-methoxy-1H-indol-3-yl]acetic acid

C6F

C6F
Name:	6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide
Formula:	C29 H44 N8 O3
SMILES:	CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(CC3)N4CCN(C)CC4)c(OC)c2)nc1NC5CCOCC5
InChi:	InChI=1S/C29H44N8O3/c1-4-23-28(31-20-9-17-40-18-10-20)34-29(26(33-23)27(30)38)32-21-5-6-24(25(19-21)39-3)37-11-7-22(8-12-37)36-15-13-35(2)14-16-36/h5-6,19-20,22H,4,7-18H2,1-3H3,(H2,30,38)(H2,31,32,34)
Synonyms:	gilteritinib
Definition date:	2019-04-10
Last modified:	2021-03-01
Release date:	2019-11-20
Identifier:	6-ethyl-3-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carboxamide

51V

51V
Name:	2-methylaniline
Formula:	C7 H9 N
SMILES:	c1cc(C)c(cc1)N
InChi:	InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
Synonyms:	o-Toluidine
Definition date:	2015-07-13
Last modified:	2021-03-01
Release date:	2016-08-03
Identifier:	2-methylaniline

C6P

C6P
Name:	N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4-YL}METHYL)-L-CYSTEINE
Formula:	C11 H17 N2 O7 P S
SMILES:	O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)CS
InChi:	InChI=1S/C11H17N2O7PS/c1-6-10(14)8(3-13-9(5-22)11(15)16)7(2-12-6)4-20-21(17,18)19/h2,9,13-14,22H,3-5H2,1H3,(H,15,16)(H2,17,18,19)/t9-/m0/s1
Synonyms:	4-((1-CARBOXY-2-THIOL-ETHYLAMINO)-METHYL)-3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDINIUM
Definition date:	2006-09-22
Last modified:	2021-03-01
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-cysteine

C7G

C7G
Name:	[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C25 H36 N10 O23 P4
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH](O[CH]5[CH](O)[CH](CO[P](O)(=O)O[P](O)(O)=O)O[CH]5n6cnc7c(N)ncnc67)[CH](O)[CH]4O)[CH](O)[CH]3O
InChi:	InChI=1S/C25H36N10O23P4/c26-19-11-21(30-4-28-19)34(6-32-11)23-16(39)13(36)8(53-23)1-51-61(46,47)58-62(48,49)52-2-9-14(37)17(40)25(55-9)56-18-15(38)10(3-50-60(44,45)57-59(41,42)43)54-24(18)35-7-33-12-20(27)29-5-31-22(12)35/h4-10,13-18,23-25,36-40H,1-3H2,(H,44,45)(H,46,47)(H,48,49)(H2,26,28,30)(H2,27,29,31)(H2,41,42,43)/t8-,9+,10-,13+,14-,15+,16+,17+,18+,23+,24+,25+/m1/s1
Synonyms:	DIADPR
Definition date:	2017-09-15
Last modified:	2021-03-01
Release date:	2019-01-09
Identifier:	[(2~{R},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-[(2~{S},3~{S},4~{S},5~{S})-5-[[[[(2~{R},3~{R},4~{S},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate

C7H

C7H
Name:	4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine
Formula:	C21 H21 N
SMILES:	CN1CCC(CC1)=C2c3ccccc3C=Cc4ccccc24
InChi:	InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
Synonyms:	Cyproheptadine
Definition date:	2015-08-25
Last modified:	2021-03-01
Release date:	2016-04-27
Identifier:	4-(dibenzo[1,2-a:2',1'-d][7]annulen-11-ylidene)-1-methyl-piperidine

52W

52W
Name:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
Formula:	C29 H40 N2 O9 S
SMILES:	N(CC(C)C)(S(c1ccc(OC)cc1)(=O)=O)CC(C(Cc2ccccc2)NC(OC4C3C(COC3OCC4)O)=O)O
InChi:	InChI=1S/C29H40N2O9S/c1-19(2)16-31(41(35,36)22-11-9-21(37-3)10-12-22)17-24(32)23(15-20-7-5-4-6-8-20)30-29(34)40-26-13-14-38-28-27(26)25(33)18-39-28/h4-12,19,23-28,32-33H,13-18H2,1-3H3,(H,30,34)/t23-,24+,25-,26-,27-,28-/m0/s1
Synonyms:	GRL-015
Definition date:	2015-07-20
Last modified:	2021-03-01
Release date:	2016-01-13
Identifier:	(3R,3aS,4S,7aS)-3-hydroxyhexahydro-4H-furo[2,3-b]pyran-4-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate

C7R

C7R
Name:	2'-deoxy-5'-O-thiophosphonocytidine
Formula:	C9 H14 N3 O6 P S
SMILES:	P(S)(O)(OCC1OC(CC1O)N2C=CC(=NC2=O)N)=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
Synonyms:	2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 1)
Definition date:	2016-04-28
Last modified:	2021-03-01
Release date:	2016-06-22
Identifier:	2'-deoxy-5'-O-thiophosphonocytidine

C7S

C7S
Name:	2'-deoxy-5'-O-thiophosphonocytidine
Formula:	C9 H14 N3 O6 P S
SMILES:	P(=O)(O)(OCC1C(CC(O1)N2C=CC(=NC2=O)N)O)S
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
Synonyms:	2'-deoxy-5'-O-thiophosphonocytidine (thiophospho connection isoform 2)
Definition date:	2016-04-28
Last modified:	2021-03-01
Release date:	2016-06-22
Identifier:	2'-deoxy-5'-O-thiophosphonocytidine

53U

53U
Name:	D-phenylalanyl-N-benzyl-L-prolinamide
Formula:	C21 H25 N3 O2
SMILES:	O=C(NCc1ccccc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChi:	InChI=1S/C21H25N3O2/c22-18(14-16-8-3-1-4-9-16)21(26)24-13-7-12-19(24)20(25)23-15-17-10-5-2-6-11-17/h1-6,8-11,18-19H,7,12-15,22H2,(H,23,25)/t18-,19+/m1/s1
Synonyms:	(2S)-1-((2R)-2-amino-3-phenyl-propanoyl)-N-(phenylmethyl)pyrrolidine-2-carboxamide
Definition date:	2008-01-08
Last modified:	2021-03-01
Identifier:	D-phenylalanyl-N-benzyl-L-prolinamide

545

545
Name:	[2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]-(1,3,4,5-TETRAHYDROXY-4-HYDROXYMETHYL-PIPERIDIN-2-YL)- ACETIC ACID BUTYL ESTER
Formula:	C21 H33 N3 O9
SMILES:	O=C(OCCCC)C(NC(=O)C(N)Cc1ccc(O)cc1)C2N(O)CC(O)C(O)(C2O)CO
InChi:	InChI=1S/C21H33N3O9/c1-2-3-8-33-20(30)16(17-18(28)21(31,11-25)15(27)10-24(17)32)23-19(29)14(22)9-12-4-6-13(26)7-5-12/h4-7,14-18,25-28,31-32H,2-3,8-11,22H2,1H3,(H,23,29)/t14-,15-,16-,17-,18-,21-/m0/s1
Synonyms:	SB-243545
Definition date:	2001-07-05
Last modified:	2021-03-01
Identifier:	butyl (2S)-[(2S,3S,4S,5S)-1,3,4,5-tetrahydroxy-4-(hydroxymethyl)piperidin-2-yl](L-tyrosylamino)ethanoate

C93

C93
Name:	3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid
Formula:	C13 H15 N O5
SMILES:	O=C(O)c1c(c(ccc1)N2CCC(O)CC2)C(=O)O
InChi:	InChI=1S/C13H15NO5/c15-8-4-6-14(7-5-8)10-3-1-2-9(12(16)17)11(10)13(18)19/h1-3,8,15H,4-7H2,(H,16,17)(H,18,19)
Synonyms:	3-(4-hydroxypiperidine-1-yl) phthalic acid
Definition date:	2014-08-19
Last modified:	2021-03-01
Release date:	2014-10-15
Identifier:	3-(4-hydroxypiperidin-1-yl)benzene-1,2-dicarboxylic acid

C9C

C9C
Name:	4-(2-hydroxyethyloxycarbonyl)benzoic acid
Formula:	C10 H10 O5
SMILES:	OCCOC(=O)c1ccc(cc1)C(O)=O
InChi:	InChI=1S/C10H10O5/c11-5-6-15-10(14)8-3-1-7(2-4-8)9(12)13/h1-4,11H,5-6H2,(H,12,13)
Synonyms:	monohydroxyethyl terephthalate
Definition date:	2019-04-16
Last modified:	2021-03-01
Release date:	2020-04-15
Identifier:	4-(2-hydroxyethyloxycarbonyl)benzoic acid

54H

54H
Name:	5'-O-(D-valylsulfamoyl)adenosine
Formula:	C15 H23 N7 O7 S
SMILES:	O=C(NS(=O)(=O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O)C(N)C(C)C
InChi:	InChI=1S/C15H23N7O7S/c1-6(2)8(16)14(25)21-30(26,27)28-3-7-10(23)11(24)15(29-7)22-5-20-9-12(17)18-4-19-13(9)22/h4-8,10-11,15,23-24H,3,16H2,1-2H3,(H,21,25)(H2,17,18,19)/t7-,8-,10-,11-,15-/m1/s1
Synonyms:	5'-O-(3-Methyl-2-aminobutyrylsulfamoyl) adenosine
Definition date:	2008-04-01
Last modified:	2021-03-01
Identifier:	5'-O-(D-valylsulfamoyl)adenosine

54K

54K
Name:	7-methyl-3H-imidazo[4,5-c]pyridin-4-amine
Formula:	C7 H8 N4
SMILES:	n1c(c2c(c(c1)C)ncn2)N
InChi:	InChI=1S/C7H8N4/c1-4-2-9-7(8)6-5(4)10-3-11-6/h2-3H,1H3,(H2,8,9)(H,10,11)
Synonyms:	3-deaza-3-methyladenine
Definition date:	2015-07-23
Last modified:	2021-03-01
Release date:	2015-10-28
Identifier:	7-methyl-3H-imidazo[4,5-c]pyridin-4-amine

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