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TI3

TI3
Name:	[(2S)-2-SULFANYL-3-PHENYLPROPANOYL]-GLY-(5-PHENYLPROLINE)
Formula:	C22 H24 N2 O4 S
SMILES:	O=C(N2C(C(=O)O)CCC2c1ccccc1)CNC(=O)C(S)Cc3ccccc3
InChi:	InChI=1S/C22H24N2O4S/c25-20(14-23-21(26)19(29)13-15-7-3-1-4-8-15)24-17(11-12-18(24)22(27)28)16-9-5-2-6-10-16/h1-10,17-19,29H,11-14H2,(H,23,26)(H,27,28)/t17-,18+,19+/m1/s1
Synonyms:	RB106
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-[(2S)-3-phenyl-2-sulfanylpropanoyl]glycyl-(5R)-5-phenyl-L-proline

TWO

TWO
Name:	3,4-dimethoxybenzoic acid
Formula:	C9 H10 O4
SMILES:	O=C(O)c1cc(OC)c(OC)cc1
InChi:	InChI=1S/C9H10O4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5H,1-2H3,(H,10,11)
Synonyms:	VERATRIC ACID
Definition date:	2012-04-09
Last modified:	2021-03-01
Release date:	2013-02-15
Identifier:	3,4-dimethoxybenzoic acid

AWH

AWH
Name:	3-[(Z)-[(5Z)-5-[[2-(2-hydroxy-2-oxoethyloxy)phenyl]methylidene]-3-methyl-4-oxidanylidene-1,3-thiazolidin-2-ylidene]amino]benzoic acid
Formula:	C20 H16 N2 O6 S
SMILES:	O=C(O)COc1ccccc1C=C3/S/C(=Nc2cccc(C(=O)O)c2)N(C3=O)C
InChi:	InChI=1S/C20H16N2O6S/c1-22-18(25)16(10-12-5-2-3-8-15(12)28-11-17(23)24)29-20(22)21-14-7-4-6-13(9-14)19(26)27/h2-10H,11H2,1H3,(H,23,24)(H,26,27)/b16-10-,21-20-
Synonyms:	3-((Z)-((Z)-5-(2(carboxymethoxy)benzylidene)-3-methyl-4-oxothiazolidin-2-ylidene)amino)benzoic acid
Definition date:	2012-12-05
Last modified:	2021-03-01
Release date:	2013-08-07
Identifier:	3-[(Z)-{(5Z)-5-[2-(carboxymethoxy)benzylidene]-3-methyl-4-oxo-1,3-thiazolidin-2-ylidene}amino]benzoic acid

SP7

SP7
Name:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide
Formula:	C10 H23 N3 O
SMILES:	O=C(NC(CCNCCCCN)C)C
InChi:	InChI=1S/C10H23N3O/c1-9(13-10(2)14)5-8-12-7-4-3-6-11/h9,12H,3-8,11H2,1-2H3,(H,13,14)/t9-/m0/s1
Synonyms:	S-N1-AcMeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}acetamide

SP8

SP8
Name:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
Formula:	C15 H25 N3 O
SMILES:	O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:	InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m0/s1
Synonyms:	S-Bz-MeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1S)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide

SP9

SP9
Name:	N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide
Formula:	C15 H25 N3 O
SMILES:	O=C(NC(C)CCNCCCCN)c1ccccc1
InChi:	InChI=1S/C15H25N3O/c1-13(9-12-17-11-6-5-10-16)18-15(19)14-7-3-2-4-8-14/h2-4,7-8,13,17H,5-6,9-12,16H2,1H3,(H,18,19)/t13-/m1/s1
Synonyms:	R-Bz-MeSpermidine
Definition date:	2008-03-31
Last modified:	2021-03-01
Identifier:	N-{(1R)-3-[(4-aminobutyl)amino]-1-methylpropyl}benzamide

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

TIM

TIM
Name:	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol
Formula:	C13 H24 N4 O3 S
SMILES:	OC(COc1nsnc1N2CCOCC2)CNC(C)(C)C
InChi:	InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
Synonyms:	Timolol maleate
Definition date:	2008-05-22
Last modified:	2021-03-01
Identifier:	(2S)-1-(tert-butylamino)-3-[(4-morpholin-4-yl-1,2,5-thiadiazol-3-yl)oxy]propan-2-ol

TIO

TIO
Name:	(2-MERCAPTOMETHYL-3-PHENYL-PROPIONYL)-GLYCINE
Formula:	C12 H15 N O3 S
SMILES:	O=C(O)CNC(=O)C(CS)Cc1ccccc1
InChi:	InChI=1S/C12H15NO3S/c14-11(15)7-13-12(16)10(8-17)6-9-4-2-1-3-5-9/h1-5,10,17H,6-8H2,(H,13,16)(H,14,15)/t10-/m1/s1
Synonyms:	THIORPHAN
Definition date:	1999-12-20
Last modified:	2021-03-01
Identifier:	N-[(2S)-2-benzyl-3-sulfanylpropanoyl]glycine

QP8

QP8
Name:	tert-butyl 4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Formula:	C19 H25 N5 O3
SMILES:	CC(C)(C)OC(=O)N1CCN(CC1)c2cc(nnc2N)c3ccccc3O
InChi:	InChI=1S/C19H25N5O3/c1-19(2,3)27-18(26)24-10-8-23(9-11-24)15-12-14(21-22-17(15)20)13-6-4-5-7-16(13)25/h4-7,12,25H,8-11H2,1-3H3,(H2,20,22)
Synonyms:	~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate
Definition date:	2020-07-15
Last modified:	2021-03-01
Release date:	2020-10-07
Identifier:	~{tert}-butyl 4-[3-azanyl-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazine-1-carboxylate

AX2

AX2
Name:	1,3,5-triazine-2,4,6-triamine
Formula:	C3 H6 N6
SMILES:	n1c(nc(nc1N)N)N
InChi:	InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)
Synonyms:	Melamine
Definition date:	2007-12-20
Last modified:	2021-03-01
Identifier:	1,3,5-triazine-2,4,6-triamine

SPP

SPP
Name:	(1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE
Formula:	C22 H28 N6 O3 S
SMILES:	O=C(c2cc1cc(NS(=O)(=O)C)ccc1n2)N4CCN(c3ncccc3NC(C)C)CC4
InChi:	InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
Synonyms:	Delavirdine
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	N-[2-({4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl}carbonyl)-1H-indol-5-yl]methanesulfonamide

TIV

TIV
Name:	(3R,4R)-3-(5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinolin-1-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
Formula:	C23 H19 N3 O2
SMILES:	O=C1NC(=O)[CH]([CH]1c2c[nH]c3ccccc23)c4cn5CCCc6cccc4c56
InChi:	InChI=1S/C23H19N3O2/c27-22-19(16-11-24-18-9-2-1-7-14(16)18)20(23(28)25-22)17-12-26-10-4-6-13-5-3-8-15(17)21(13)26/h1-3,5,7-9,11-12,19-20,24H,4,6,10H2,(H,25,27,28)/t19-,20-/m0/s1
Synonyms:	Tivantinib
Definition date:	2015-10-20
Last modified:	2021-03-01
Release date:	2015-11-04

ZSP

ZSP
Name:	2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one
Formula:	C9 H11 N5 O3
SMILES:	O=C1C=2N=C(C(O)=C(O)C)CNC=2N=C(N)N1
InChi:	InChI=1S/C9H11N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h15-16H,2H2,1H3,(H4,10,11,13,14,17)/b6-3-
Synonyms:	Sepiapterin (enol-form)
Definition date:	2013-12-20
Last modified:	2021-03-01
Release date:	2014-07-16
Identifier:	2-amino-6-[(1Z)-1,2-dihydroxyprop-1-en-1-yl]-7,8-dihydropteridin-4(3H)-one

TXF

TXF
Name:	(Z)-4-(1-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5-HYDROXY-2-PHENYLPENT-1-ENYL)PHENOL
Formula:	C27 H31 N O3
SMILES:	O(c1ccc(cc1)/C(c2ccc(O)cc2)=C(c3ccccc3)CCCO)CCN(C)C
InChi:	InChI=1S/C27H31NO3/c1-28(2)18-20-31-25-16-12-23(13-17-25)27(22-10-14-24(30)15-11-22)26(9-6-19-29)21-7-4-3-5-8-21/h3-5,7-8,10-17,29-30H,6,9,18-20H2,1-2H3/b27-26-
Synonyms:	GSK5182
Definition date:	2005-11-16
Last modified:	2021-03-01
Identifier:	4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-5-hydroxy-2-phenylpent-1-en-1-yl]phenol

TIZ

TIZ
Name:	(1R)-1-[4-(AMINOCARBONYL)-1,3-THIAZOL-2-YL]-1,4-ANHYDRO-D-RIBITOL
Formula:	C9 H12 N2 O5 S
SMILES:	O=C(c1nc(sc1)C2OC(C(O)C2O)CO)N
InChi:	InChI=1S/C9H12N2O5S/c10-8(15)3-2-17-9(11-3)7-6(14)5(13)4(1-12)16-7/h2,4-7,12-14H,1H2,(H2,10,15)/t4-,5-,6-,7-/m1/s1
Synonyms:	TIAZOFURIN
Definition date:	2007-03-08
Last modified:	2021-03-01
Identifier:	(1R)-1,4-anhydro-1-(4-carbamoyl-1,3-thiazol-2-yl)-D-ribitol

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

SPW

SPW
Name:	N,N'-BIS(3-AMMONIOPROPYL)BUTANE-1,4-DIAMINIUM
Formula:	C10 H20 N4
SMILES:	[2H][N+]([2H])(CCC[N+]([2H])([2H])[2H])CCCC[N+]([2H])([2H])CCC[N+]([2H])([2H])[2H]
InChi:	InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2/p+4/i/hD10
Synonyms:	SPERMINE (FULLY DEUTERATED FORM)
Definition date:	2004-02-13
Last modified:	2021-03-01
Identifier:	N,N'-bis[3-(~2~H_3_)ammoniopropyl]butane-1,4-(~2~H_4_)diaminium

ZAH

ZAH
Name:	N-[(BENZYLOXY)CARBONYL]-L-ALANYL-L-PROLINE
Formula:	C16 H20 N2 O5
SMILES:	O=C(O)C2N(C(=O)C(NC(=O)OCc1ccccc1)C)CCC2
InChi:	InChI=1S/C16H20N2O5/c1-11(14(19)18-9-5-8-13(18)15(20)21)17-16(22)23-10-12-6-3-2-4-7-12/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,17,22)(H,20,21)/t11-,13-/m0/s1
Synonyms:	Z-ALA PROLINAL
Definition date:	2005-02-16
Last modified:	2021-03-01
Identifier:	N-[(benzyloxy)carbonyl]-L-alanyl-L-proline

SAY

SAY
Name:	[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C12 H15 O8 P
SMILES:	O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)c2ccc(C=O)c(O)c2
InChi:	InChI=1S/C12H15O8P/c13-5-8-2-1-7(3-9(8)14)11-4-10(15)12(20-11)6-19-21(16,17)18/h1-3,5,10-12,14-15H,4,6H2,(H2,16,17,18)/t10-,11+,12+/m0/s1
Synonyms:	2'-DEOXY-1'-(3-HYDROXY-4-FORMYLPHENYL)RIBOSE-5'-MONOPHOSPHATE
Definition date:	2010-11-15
Last modified:	2021-03-01
Identifier:	[(2R,3S,5R)-3-hydroxy-5-(3-hydroxy-4-methanoyl-phenyl)oxolan-2-yl]methyl dihydrogen phosphate

RHP

RHP
Name:	(3R)-3-(PROP-2-YNYLAMINO)INDAN-5-OL
Formula:	C12 H13 N O
SMILES:	Oc1ccc2c(c1)C(NCC#C)CC2
InChi:	InChI=1S/C12H13NO/c1-2-7-13-12-6-4-9-3-5-10(14)8-11(9)12/h1,3,5,8,12-14H,4,6-7H2/t12-/m1/s1
Synonyms:	5-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN
Definition date:	2004-01-15
Last modified:	2021-03-01
Identifier:	(3R)-3-(prop-2-yn-1-ylamino)-2,3-dihydro-1H-inden-5-ol

5R2

5R2
Name:	2-Methyl-2-propanyl {(2R,6S,12Z,13aS,14aR,16aS)-14a-[(cyclopropylsulfonyl)carbamoyl]-2-[(3-ethyl-7-methoxy-2-quinoxalinyl)oxy]-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclop ropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl}carbamate
Formula:	C37 H50 N6 O9 S
SMILES:	CCc1nc2ccc(OC)cc2nc1O[CH]3C[CH]4N(C3)C(=O)[CH](CCCCCC=C[CH]5C[C]5(NC4=O)C(=O)N[S](=O)(=O)C6CC6)NC(=O)OC(C)(C)C
InChi:	InChI=1S/C37H50N6O9S/c1-6-26-32(39-29-18-23(50-5)14-17-27(29)38-26)51-24-19-30-31(44)41-37(34(46)42-53(48,49)25-15-16-25)20-22(37)12-10-8-7-9-11-13-28(33(45)43(30)21-24)40-35(47)52-36(2,3)4/h10,12,14,17-18,22,24-25,28,30H,6-9,11,13,15-16,19-21H2,1-5H3,(H,40,47)(H,41,44)(H,42,46)/b12-10+/t22-,24+,28-,30-,37+/m0/s1
Synonyms:	MK-5172 P1-P3 macrocyclic analogue
Definition date:	2015-11-12
Last modified:	2021-03-01
Release date:	2016-01-13

SB4

SB4
Name:	4-(4-FLUOROPHENYL)-1-(4-PIPERIDINYL)-5-(2-AMINO-4-PYRIMIDINYL)-IMIDAZOLE
Formula:	C18 H19 F N6
SMILES:	Fc1ccc(cc1)c3ncn(c3c2nc(ncc2)N)C4CCNCC4
InChi:	InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)
Synonyms:	SB220025
Definition date:	1999-07-08
Last modified:	2021-03-01
Identifier:	4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]pyrimidin-2-amine

WSK

WSK
Name:	(2S)-1-(3,6-DIBROMO-9H-CARBAZOL-9-YL)-3-(DIMETHYLAMINO)PROPAN-2-OL
Formula:	C17 H18 Br2 N2 O
SMILES:	Brc3cc2c1cc(Br)ccc1n(c2cc3)CC(O)CN(C)C
InChi:	InChI=1S/C17H18Br2N2O/c1-20(2)9-13(22)10-21-16-5-3-11(18)7-14(16)15-8-12(19)4-6-17(15)21/h3-8,13,22H,9-10H2,1-2H3/t13-/m0/s1
Synonyms:	(S)-WISKOSTATIN
Definition date:	2004-06-01
Last modified:	2021-03-01
Identifier:	(2S)-1-(3,6-dibromo-9H-carbazol-9-yl)-3-(dimethylamino)propan-2-ol

VXU

VXU
Name:	3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethanamine
Formula:	C10 H13 N O2
SMILES:	O1c2c(OCCC1)cccc2CN
InChi:	InChI=1S/C10H13NO2/c11-7-8-3-1-4-9-10(8)13-6-2-5-12-9/h1,3-4H,2,5-7,11H2
Synonyms:	CC00413
Definition date:	2011-12-08
Last modified:	2021-03-01
Identifier:	1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanamine

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