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TP3

TP3
Name:	4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE
Formula:	C17 H20 N2 O9 S
SMILES:	O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
InChi:	InChI=1S/C17H20N2O9S/c20-14(21)8-7-12(16(23)24)18-15(22)10-3-5-11(6-4-10)29(27,28)19-9-1-2-13(19)17(25)26/h3-6,12-13H,1-2,7-9H2,(H,18,22)(H,20,21)(H,23,24)(H,25,26)/t12-,13+/m0/s1
Synonyms:	SP-722
Definition date:	2000-06-13
Last modified:	2020-06-17
Identifier:	N-[(4-{[(2R)-2-carboxypyrrolidin-1-yl]sulfonyl}phenyl)carbonyl]-L-glutamic acid

PN6

PN6
Name:	(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
Formula:	C19 H20 N4 O2
SMILES:	[C@H](c1ncnc1C(C)(C)C)=C2NC(=O)C(NC2=O)=[C@H]c3ccccc3
InChi:	InChI=1S/C19H20N4O2/c1-19(2,3)16-13(20-11-21-16)10-15-18(25)22-14(17(24)23-15)9-12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,21)(H,22,25)(H,23,24)/b14-9-,15-10-
Synonyms:	Plinabulin
Definition date:	2015-08-28
Last modified:	2020-06-17
Release date:	2015-11-04
Identifier:	(3Z,6Z)-3-benzylidene-6-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

TP4

TP4
Name:	N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID
Formula:	C20 H25 N3 O10 S
SMILES:	O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O)O)CCC(=O)O)cc1)CCC2
InChi:	InChI=1S/C20H25N3O10S/c24-16(25)8-7-14(20(30)31)22-18(28)12-3-5-13(6-4-12)34(32,33)23-11-1-2-15(23)19(29)21-10-9-17(26)27/h3-6,14-15H,1-2,7-11H2,(H,21,29)(H,22,28)(H,24,25)(H,26,27)(H,30,31)/t14-,15+/m0/s1
Synonyms:	SP-876
Definition date:	2000-06-13
Last modified:	2020-06-17
Identifier:	1-[(4-{[(1S)-1,3-dicarboxypropyl]carbamoyl}phenyl)sulfonyl]-D-prolyl-beta-alanine

SH4

SH4
Name:	(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE
Formula:	C17 H19 N O4 P
SMILES:	O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C
InChi:	InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1
Synonyms:	(1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE
Definition date:	2003-09-29
Last modified:	2020-06-17
Identifier:	(1S)-1-phenylethyl [4-(acetylamino)benzyl]phosphonate

547

547
Name:	2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE
Formula:	C25 H26 N4 O
SMILES:	n1ccc(c2c1oc(c2c3ccccc3)c4ccccc4)NCCN5CCNCC5
InChi:	InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
Synonyms:	FURANOPYRIDINE 8
Definition date:	2007-01-12
Last modified:	2020-06-17
Identifier:	2,3-diphenyl-N-(2-piperazin-1-ylethyl)furo[2,3-b]pyridin-4-amine

VPA

VPA
Name:	2-phenyl-N-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyl)ethylamidine
Formula:	C19 H28 N2 O9
SMILES:	O(CC2OC(NC(=[N@H])Cc1ccccc1)C(O)C(O)C2O)C3OCC(O)C(O)C3O
InChi:	InChI=1S/C19H28N2O9/c20-12(6-9-4-2-1-3-5-9)21-18-16(26)15(25)14(24)11(30-18)8-29-19-17(27)13(23)10(22)7-28-19/h1-5,10-11,13-19,22-27H,6-8H2,(H2,20,21)/t10-,11-,13+,14-,15+,16-,17-,18-,19+/m1/s1
Synonyms:	2-phenyl-N-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5R)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]e thanimidamide
Definition date:	2014-01-31
Last modified:	2020-06-17
Release date:	2014-04-23
Identifier:	N-[(1E)-2-phenylethanimidoyl]-6-O-beta-D-xylopyranosyl-beta-D-glucopyranosylamine

TP8

TP8
Name:	5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM
Formula:	C15 H21 N4 O12 P3 S
SMILES:	CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(=O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-])=O)C=N1
InChi:	InChI=1S/C15H23N4O12P3S/c1-9-13(4-6-30-34(27,28)31-33(24,25)26)35-15(12(20)3-5-29-32(21,22)23)19(9)8-11-7-17-10(2)18-14(11)16/h3,7,11,16H,4-6,8H2,1-2H3,(H5-,20,21,22,23,24,25,26,27,28)/p-2/b12-3-,16-14+
Synonyms:	PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
Definition date:	2006-10-13
Last modified:	2020-06-17
Identifier:	[(Z)-3-hydroxy-3-[5-[2-[(hydroxy-oxido-phosphoryl)oxy-oxido-phosphoryl]oxyethyl]-3-[[(5S)-4-imino-2-methyl-5H-pyrimidin-5-yl]methyl]-4-methyl-1,3-thiazol-3-ium-2-yl]prop-2-enyl] hydrogen phosphate

VPC

VPC
Name:	Phthalocyanine containing GA
Formula:	C32 H16 Ga N8
SMILES:	[Ga]1N2C3=NC4=NC(=Nc5n1c(N=C6N=C(N=C2c7ccccc37)c8ccccc68)c9ccccc59)c%10ccccc4%10
InChi:	InChI=1S/C32H16N8.Ga/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25
Synonyms:	Gallium(III)-phthalocyanine
Definition date:	2017-05-17
Last modified:	2020-06-17
Release date:	2017-12-06

XTH

XTH
Name:	1-(2,3-DIDEOXY-6-O-PHOSPHONO-BETA-D-ERYTHRO-HEXOPYRANOSYL)-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
Formula:	C11 H17 N2 O8 P
SMILES:	O=C1NC(=O)N(C=C1C)C2OC(C(O)CC2)COP(=O)(O)O
InChi:	InChI=1S/C11H17N2O8P/c1-6-4-13(11(16)12-10(6)15)9-3-2-7(14)8(21-9)5-20-22(17,18)19/h4,7-9,14H,2-3,5H2,1H3,(H,12,15,16)(H2,17,18,19)/t7-,8+,9+/m0/s1
Synonyms:	2',3'-DI-DEOXY-BETA-D-GLUCOPYRANOSYL THYMINE
Definition date:	2006-06-20
Last modified:	2020-06-17
Identifier:	1-(2,3-dideoxy-6-O-phosphono-beta-D-erythro-hexopyranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione

W43

W43
Name:	5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE
Formula:	C21 H27 Cl N2 O3
SMILES:	Clc3cc(C1=NC(C)CO1)ccc3OCCCCCCCc2onc(c2)C
InChi:	InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1
Synonyms:	COMPOUND II(R/S)
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methylisoxazole

ZK1

ZK1
Name:	{[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-3,4-dihydroquinoxalin-1(2H)-yl]methyl}phosphonic acid
Formula:	C14 H15 F3 N3 O6 P
SMILES:	O[P](O)(=O)CN1C(=O)C(=O)Nc2cc(c(cc12)N3CCOCC3)C(F)(F)F
InChi:	InChI=1S/C14H15F3N3O6P/c15-14(16,17)8-5-9-11(6-10(8)19-1-3-26-4-2-19)20(7-27(23,24)25)13(22)12(21)18-9/h5-6H,1-4,7H2,(H,18,21)(H2,23,24,25)
Synonyms:	[[3,4-Dihydro-7-(4-morpholinyl)-2,3-dioxo-6-(trifluorom ethyl)-1(2H)-quinoxalinyl]methyl]phosphonic acid
Definition date:	2009-11-13
Last modified:	2020-06-17
Identifier:	[7-morpholin-4-yl-2,3-dioxo-6-(trifluoromethyl)-4H-quinoxalin-1-yl]methylphosphonic acid

RO0

RO0
Name:	1-(3,4-DIMETHOXYBENZYL)-6,7-DIMETHOXY-4-{[4-(2-METHOXYPHENYL)PIPERIDIN-1-YL]METHYL}ISOQUINOLINE
Formula:	C33 H38 N2 O5
SMILES:	O(c1ccc(cc1OC)Cc3ncc(c2cc(OC)c(OC)cc23)CN5CCC(c4ccccc4OC)CC5)C
InChi:	InChI=1S/C33H38N2O5/c1-36-29-9-7-6-8-25(29)23-12-14-35(15-13-23)21-24-20-34-28(16-22-10-11-30(37-2)31(17-22)38-3)27-19-33(40-5)32(39-4)18-26(24)27/h6-11,17-20,23H,12-16,21H2,1-5H3
Synonyms:	ISOQUINOLINE DERIVATIVE PA-082
Definition date:	2006-02-03
Last modified:	2020-06-17
Identifier:	1-(3,4-dimethoxybenzyl)-6,7-dimethoxy-4-{[4-(2-methoxyphenyl)piperidin-1-yl]methyl}isoquinoline

DUC

DUC
Name:	DIHYDROPYRIMIDINE-2,4(1H,3H)-DIONE
Formula:	C4 H6 N2 O2
SMILES:	O=C1NC(=O)NCC1
InChi:	InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)
Synonyms:	DIHYDROURACIL
Definition date:	2003-03-18
Last modified:	2020-06-17
Identifier:	dihydropyrimidine-2,4(1H,3H)-dione

RO2

RO2
Name:	3-[5-[5-(4-METHYL-PIPERAZIN-1-YL)-1H-IMIDAZO[4,5-B]PYRIDIN-2-YL]-BENZIMIDAZOL-2-YL]-PHENOL
Formula:	C24 H23 N7 O
SMILES:	n2c(N1CCN(C)CC1)ccc3nc(nc23)c6ccc5nc(c4cccc(O)c4)nc5c6
InChi:	InChI=1S/C24H23N7O/c1-30-9-11-31(12-10-30)21-8-7-19-24(28-21)29-23(26-19)16-5-6-18-20(14-16)27-22(25-18)15-3-2-4-17(32)13-15/h2-8,13-14,32H,9-12H2,1H3,(H,25,27)(H,26,28,29)
Synonyms:	META-OH(N) HOECHST
Definition date:	1999-07-08
Last modified:	2020-06-17
Identifier:	3-{6-[5-(4-methylpiperazin-1-yl)-1H-imidazo[4,5-b]pyridin-2-yl]-1H-benzimidazol-2-yl}phenol

RA4

RA4
Name:	N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE
Formula:	C23 H35 N7 O5
SMILES:	O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2
InChi:	InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1
Synonyms:	1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE
Definition date:	2005-02-03
Last modified:	2020-06-17
Identifier:	N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide

TAN

TAN
Name:	2,2-dimethylpropanenitrile
Formula:	C5 H9 N
SMILES:	CC(C)(C)C#N
InChi:	InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3
Synonyms:	Trimethylacetonitrile
Definition date:	2009-10-06
Last modified:	2020-06-17
Identifier:	2,2-dimethylpropanenitrile

XTN

XTN
Name:	2-amino-1,5-dihydropteridine-4,6-dione
Formula:	C6 H5 N5 O2
SMILES:	O=C1C=NC2=C(N1)C(=O)N=C(N)N2
InChi:	InChI=1S/C6H5N5O2/c7-6-10-4-3(5(13)11-6)9-2(12)1-8-4/h1H,(H,9,12)(H3,7,8,10,11,13)
Synonyms:	Xanthopterin
Definition date:	2010-02-28
Last modified:	2020-06-17
Identifier:	2-amino-1,5-dihydropteridine-4,6-dione

TPF

TPF
Name:	2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL
Formula:	C13 H12 F2 N6 O
SMILES:	Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3
InChi:	InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2
Synonyms:	FLUCONAZOLE
Definition date:	2000-11-03
Last modified:	2020-06-17
Identifier:	2-(2,4-difluorophenyl)-1,3-di-1H-1,2,4-triazol-1-ylpropan-2-ol

RA8

RA8
Name:	N-(BENZYLSULFONYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE
Formula:	C23 H38 N6 O4 S
SMILES:	O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NS(=O)(=O)Cc1ccccc1)CC(C)C)CCC2
InChi:	InChI=1S/C23H38N6O4S/c1-17(2)15-19(28-34(32,33)16-18-9-4-3-5-10-18)22(31)29-14-8-11-20(29)21(30)26-12-6-7-13-27-23(24)25/h3-5,9-10,17,19-20,28H,6-8,11-16H2,1-2H3,(H,26,30)(H4,24,25,27)/t19-,20-/m0/s1
Synonyms:	1-GUANIDINO-4-(N-PHENYLMETHANESULFONYL-L-LEUCYL-L-PROLYLAMINO)BUTANE
Definition date:	2005-02-03
Last modified:	2020-06-17
Identifier:	N-(benzylsulfonyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide

RO8

RO8
Name:	N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide
Formula:	C10 H7 Br Cl N3 O3 S2
SMILES:	BrC=2S/C(=NC(=O)NS(=O)(=O)c1cccc(Cl)c1)NC=2
InChi:	InChI=1S/C10H7BrClN3O3S2/c11-8-5-13-10(19-8)14-9(16)15-20(17,18)7-3-1-2-6(12)4-7/h1-5H,(H2,13,14,15,16)
Synonyms:	RO5062408
Definition date:	2011-01-17
Last modified:	2020-06-17
Identifier:	N-{[(2Z)-5-bromo-1,3-thiazol-2(3H)-ylidene]carbamoyl}-3-chlorobenzenesulfonamide

SWA

SWA
Name:	1S-8AB-OCTAHYDRO-INDOLIZIDINE-1A,2A,8B-TRIOL
Formula:	C8 H15 N O3
SMILES:	OC1CCCN2C1C(O)C(O)C2
InChi:	InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6-,7-,8-/m1/s1
Synonyms:	SWAINSONINE
Definition date:	2001-01-15
Last modified:	2020-06-17
Identifier:	(1S,2R,8R,8aR)-octahydroindolizine-1,2,8-triol

QHM

QHM
Name:	hycanthone
Formula:	C20 H24 N2 O2 S
SMILES:	N(CCN(CC)CC)c2c3C(c1ccccc1Sc3c(cc2)CO)=O
InChi:	InChI=1S/C20H24N2O2S/c1-3-22(4-2)12-11-21-16-10-9-14(13-23)20-18(16)19(24)15-7-5-6-8-17(15)25-20/h5-10,21,23H,3-4,11-13H2,1-2H3
Synonyms:	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one
Definition date:	2019-11-04
Last modified:	2020-06-17
Release date:	2020-02-19
Identifier:	1-{[2-(diethylamino)ethyl]amino}-4-(hydroxymethyl)-9H-thioxanthen-9-one

ROA

ROA
Name:	(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid
Formula:	C18 H16 O8
SMILES:	O=C(O)C(OC(=O)C=Cc1ccc(O)c(O)c1)Cc2cc(O)c(O)cc2
InChi:	InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1
Synonyms:	Rosmarinic acid
Definition date:	2011-09-02
Last modified:	2020-06-17
Identifier:	(2R)-3-(3,4-dihydroxyphenyl)-2-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}propanoic acid

SHM

SHM
Name:	HOMOBIOTIN
Formula:	C11 H18 N2 O3 S
SMILES:	O=C1NC2C(SCC2N1)CCCCCC(=O)O
InChi:	InChI=1S/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/t7-,8-,10-/m0/s1
Synonyms:	6-(2-OXO-HEXAHYDRO-THIENO[3,4-D]IMIDAZOL-4-YL)-HEXANOIC ACID
Definition date:	2002-04-10
Last modified:	2020-06-17
Identifier:	6-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]hexanoic acid

TAV

TAV
Name:	N-METHYL-N-{2-[(2-NAPHTHYLSULFONYL)AMINO]-5-[(2-NAPHTHYLSULFONYL)OXY]BENZOYL}-L-ASPARTIC ACID
Formula:	C32 H26 N2 O10 S2
SMILES:	O=S(=O)(Oc1cc(c(cc1)NS(=O)(=O)c3cc2ccccc2cc3)C(=O)N(C(C(=O)O)CC(=O)O)C)c5cc4ccccc4cc5
InChi:	InChI=1S/C32H26N2O10S2/c1-34(29(32(38)39)19-30(35)36)31(37)27-18-24(44-46(42,43)26-14-11-21-7-3-5-9-23(21)17-26)12-15-28(27)33-45(40,41)25-13-10-20-6-2-4-8-22(20)16-25/h2-18,29,33H,19H2,1H3,(H,35,36)(H,38,39)/t29-/m0/s1
Synonyms:	(S)-2-{METHYL-[2-(NAPHTHALENE-2-SULFONYLAMINO)-5-(NAPHTHALENE-2-SULFONYLOXY)-BENZOYL]-AMINO}-SUCCINIC ACID
Definition date:	2005-01-21
Last modified:	2020-06-17
Identifier:	N-methyl-N-({2-[(naphthalen-2-ylsulfonyl)amino]-5-[(naphthalen-2-ylsulfonyl)oxy]phenyl}carbonyl)-L-aspartic acid

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