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R3V

R3V
Name:	(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:	C29 H33 N O2
SMILES:	C1C(C)CCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:	InChI=1S/C29H33NO2/c1-21-15-16-30(20-21)17-18-32-26-11-7-23(8-12-26)29-27(22-5-3-2-4-6-22)13-9-24-19-25(31)10-14-28(24)29/h2-8,10-12,14,19,21,27,29,31H,9,13,15-18,20H2,1H3/t21-,27+,29-/m0/s1
Definition date:	2020-01-29
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	(5R,6S)-5-(4-{2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

P6V

P6V
Name:	4-(aminomethyl)-N-hydroxybenzamide
Formula:	C8 H10 N2 O2
SMILES:	C(NO)(c1ccc(CN)cc1)=O
InChi:	InChI=1S/C8H10N2O2/c9-5-6-1-3-7(4-2-6)8(11)10-12/h1-4,12H,5,9H2,(H,10,11)
Definition date:	2019-08-02
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	4-(aminomethyl)-N-hydroxybenzamide

P6Y

P6Y
Name:	N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide
Formula:	C15 H12 F3 N3 O3
SMILES:	c2(C(NCc1ccc(cc1)C(NO)=O)=O)cccnc2C(F)(F)F
InChi:	InChI=1S/C15H12F3N3O3/c16-15(17,18)12-11(2-1-7-19-12)14(23)20-8-9-3-5-10(6-4-9)13(22)21-24/h1-7,24H,8H2,(H,20,23)(H,21,22)
Definition date:	2019-08-02
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	N-{[4-(hydroxycarbamoyl)phenyl]methyl}-2-(trifluoromethyl)pyridine-3-carboxamide

P7J

P7J
Name:	4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide
Formula:	C18 H26 N2 O2
SMILES:	c3c(CNCC2CCC1CC2C1(C)C)ccc(C(NO)=O)c3
InChi:	InChI=1S/C18H26N2O2/c1-18(2)15-8-7-14(16(18)9-15)11-19-10-12-3-5-13(6-4-12)17(21)20-22/h3-6,14-16,19,22H,7-11H2,1-2H3,(H,20,21)/t14-,15+,16+/m0/s1
Definition date:	2019-08-02
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	4-[({[(1R,2R,5R)-6,6-dimethylbicyclo[3.1.1]heptan-2-yl]methyl}amino)methyl]-N-hydroxybenzamide

P7V

P7V
Name:	2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide
Formula:	C10 H7 Br N2 O3
SMILES:	C(c2coc(c1ccc(Br)cc1)n2)(NO)=O
InChi:	InChI=1S/C10H7BrN2O3/c11-7-3-1-6(2-4-7)10-12-8(5-16-10)9(14)13-15/h1-5,15H,(H,13,14)
Definition date:	2019-08-06
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	2-(4-bromophenyl)-N-hydroxy-1,3-oxazole-4-carboxamide

QWM

QWM
Name:	N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine
Formula:	C19 H23 F3 N6
SMILES:	c4(c2nc(NC(C)C1CC1)nc(n2)NC(C3CC3)C)nc(C(F)(F)F)ccc4
InChi:	InChI=1S/C19H23F3N6/c1-10(12-6-7-12)23-17-26-16(14-4-3-5-15(25-14)19(20,21)22)27-18(28-17)24-11(2)13-8-9-13/h3-5,10-13H,6-9H2,1-2H3,(H2,23,24,26,27,28)/t10-,11-/m1/s1
Definition date:	2020-01-08
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	N~2~,N~4~-bis[(1R)-1-cyclopropylethyl]-6-[6-(trifluoromethyl)pyridin-2-yl]-1,3,5-triazine-2,4-diamine

NMJ

NMJ
Name:	6-chloropyrazine-2-carboxylic acid
Formula:	C5 H3 Cl N2 O2
SMILES:	c1c(C(O)=O)nc(cn1)Cl
InChi:	InChI=1S/C5H3ClN2O2/c6-4-2-7-1-3(8-4)5(9)10/h1-2H,(H,9,10)
Definition date:	2019-05-20
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	6-chloropyrazine-2-carboxylic acid

BKO

BKO
Name:	1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one
Formula:	C26 H30 N2 O4 S
SMILES:	O[CH]1C[CH](N(C1)C(=O)CCCOc2ccccc2C=Cc3ccccc3)C(=O)N4CCSC4
InChi:	InChI=1S/C26H30N2O4S/c29-22-17-23(26(31)27-14-16-33-19-27)28(18-22)25(30)11-6-15-32-24-10-5-4-9-21(24)13-12-20-7-2-1-3-8-20/h1-5,7-10,12-13,22-23,29H,6,11,14-19H2/b13-12+
Definition date:	2019-02-14
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	1-[4-oxidanyl-2-(1,3-thiazolidin-3-ylcarbonyl)pyrrolidin-1-yl]-4-[2-[(~{E})-2-phenylethenyl]phenoxy]butan-1-one

H8R

H8R
Name:	(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid
Formula:	C20 H31 N O4
SMILES:	CCCCCCCCOc1ccc(cc1)C(=O)N[CH](C(C)C)C(O)=O
InChi:	InChI=1S/C20H31NO4/c1-4-5-6-7-8-9-14-25-17-12-10-16(11-13-17)19(22)21-18(15(2)3)20(23)24/h10-13,15,18H,4-9,14H2,1-3H3,(H,21,22)(H,23,24)/t18-/m0/s1
Definition date:	2019-01-23
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	(2~{S})-3-methyl-2-[(4-octoxyphenyl)carbonylamino]butanoic acid

863

863
Name:	5-(3-(cyclopentyloxy)-4-methoxyphenyl)-2-isopropyl-4,4-dimethyl-2,4-dihydro-3H-pyrazol-3-one
Formula:	C20 H28 N2 O3
SMILES:	COc1ccc(cc1OC2CCCC2)C3=NN(C(C)C)C(=O)C3(C)C
InChi:	InChI=1S/C20H28N2O3/c1-13(2)22-19(23)20(3,4)18(21-22)14-10-11-16(24-5)17(12-14)25-15-8-6-7-9-15/h10-13,15H,6-9H2,1-5H3
Definition date:	2019-01-13
Last modified:	2020-01-31
Release date:	2020-02-05
Identifier:	5-(3-cyclopentyloxy-4-methoxy-phenyl)-4,4-dimethyl-2-propan-2-yl-pyrazol-3-one

KNI

KNI
Name:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide
Formula:	C33 H41 N5 O6 S2
SMILES:	O=C(NC(C)(C)C)C4N(C(=O)C(O)C(NC(=O)C(NC(=O)COc2c1ccncc1ccc2)CSC)Cc3ccccc3)CSC4
InChi:	InChI=1S/C33H41N5O6S2/c1-33(2,3)37-31(42)26-19-46-20-38(26)32(43)29(40)24(15-21-9-6-5-7-10-21)36-30(41)25(18-45-4)35-28(39)17-44-27-12-8-11-22-16-34-14-13-23(22)27/h5-14,16,24-26,29,40H,15,17-20H2,1-4H3,(H,35,39)(H,36,41)(H,37,42)/t24-,25-,26-,29-/m0/s1
Synonyms:	KNI-272
Definition date:	1999-07-08
Last modified:	2020-01-26
Identifier:	(4R)-N-tert-butyl-3-[(2S,3S)-2-hydroxy-3-({N-[(isoquinolin-5-yloxy)acetyl]-S-methyl-L-cysteinyl}amino)-4-phenylbutanoyl]-1,3-thiazolidine-4-carboxamide

JJE

JJE
Name:	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide
Formula:	C21 H18 Cl F5 N4 O4
SMILES:	CCN1C(=NN(C1=O)c2cc(O[CH](C)C(F)(F)F)c(cc2F)C(=O)Nc3c(F)cccc3Cl)CO
InChi:	InChI=1S/C21H18ClF5N4O4/c1-3-30-17(9-32)29-31(20(30)34)15-8-16(35-10(2)21(25,26)27)11(7-14(15)24)19(33)28-18-12(22)5-4-6-13(18)23/h4-8,10,32H,3,9H2,1-2H3,(H,28,33)/t10-/m0/s1
Synonyms:	BAY 2402234
Definition date:	2019-02-27
Last modified:	2020-01-26
Release date:	2019-06-05
Identifier:	~{N}-(2-chloranyl-6-fluoranyl-phenyl)-4-[4-ethyl-3-(hydroxymethyl)-5-oxidanylidene-1,2,4-triazol-1-yl]-5-fluoranyl-2-[(2~{S})-1,1,1-tris(fluoranyl)propan-2-yl]oxy-benzamide

AQH

AQH
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate
Formula:	C17 H27 N5 O16 P2
SMILES:	O=P(OP(=O)(OC1OC(C(O)C(O)C1O)C(O)CO)O)(OCC4OC(n2c3ncnc(N)c3nc2)C(O)C4O)O
InChi:	InChI=1S/C17H27N5O16P2/c18-14-7-15(20-3-19-14)22(4-21-7)16-11(28)8(25)6(35-16)2-34-39(30,31)38-40(32,33)37-17-12(29)9(26)10(27)13(36-17)5(24)1-23/h3-6,8-13,16-17,23-29H,1-2H2,(H,30,31)(H,32,33)(H2,18,19,20)/t5-,6-,8-,9-,10-,11-,12-,13+,16-,17-/m1/s1
Definition date:	2014-09-30
Last modified:	2020-01-26
Release date:	2014-11-05
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R,5R,6S)-6-[(1R)-1,2-dihydroxyethyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl dihydrogen diphosphate (non-preferred name)

C2E

C2E
Name:	9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)
Formula:	C20 H24 N10 O14 P2
SMILES:	O=C7NC(=Nc1c7ncn1C6OC5COP(=O)(OC4C(OC(n2c3N=C(N)NC(=O)c3nc2)C4O)COP(=O)(O)OC5C6O)O)N
InChi:	InChI=1S/C20H24N10O14P2/c21-19-25-13-7(15(33)27-19)23-3-29(13)17-9(31)11-5(41-17)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(10(12)32)30-4-24-8-14(30)26-20(22)28-16(8)34/h3-6,9-12,17-18,31-32H,1-2H2,(H,35,36)(H,37,38)(H3,21,25,27,33)(H3,22,26,28,34)/t5-,6-,9-,10-,11-,12-,17-,18-/m1/s1
Synonyms:	c-di-GMP
Definition date:	2007-10-15
Last modified:	2020-01-26
Identifier:	9,9'-[(2R,3R,3aS,5S,7aR,9R,10R,10aS,12S,14aR)-3,5,10,12-tetrahydroxy-5,12-dioxidooctahydro-2H,7H-difuro[3,2-d:3',2'-j][1,3,7,9,2,8]tetraoxadiphosphacyclododecine-2,9-diyl]bis(2-amino-1,9-dihydro-6H-purin-6-one)

C7B

C7B
Name:	2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide
Formula:	C22 H24 Cl2 N2 O4
SMILES:	Clc1ccc(OCC(=O)N[CH]2CC[CH](CC2)NC(=O)COc3ccc(Cl)cc3)cc1
InChi:	InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)/t17-,18-
Synonyms:	ISRIB
Definition date:	2017-11-16
Last modified:	2020-01-26
Release date:	2018-03-28
Identifier:	2-(4-chloranylphenoxy)-~{N}-[4-[2-(4-chloranylphenoxy)ethanoylamino]cyclohexyl]ethanamide

DUN

DUN
Name:	2'-DEOXYURIDINE 5'-ALPHA,BETA-IMIDO-DIPHOSPHATE
Formula:	C9 H15 N3 O10 P2
SMILES:	O=P(O)(O)NP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)CC2O
InChi:	InChI=1S/C9H15N3O10P2/c13-5-3-8(12-2-1-7(14)10-9(12)15)22-6(5)4-21-24(19,20)11-23(16,17)18/h1-2,5-6,8,13H,3-4H2,(H,10,14,15)(H4,11,16,17,18,19,20)/t5-,6+,8+/m0/s1
Synonyms:	2,4(1H,3H)-PYRIMIDINEDIONE
Definition date:	2004-07-09
Last modified:	2020-01-26
Identifier:	2'-deoxy-5'-O-[(R)-hydroxy(phosphonoamino)phosphoryl]uridine

9SD

9SD
Name:	(2~{R},3~{R},4~{R},5~{R})-3-acetamido-2-[(1~{R})-1,3-bis(oxidanyl)propyl]-5-fluoranyl-4-oxidanyl-2,3,4,5-tetrahydropyran-1-ium-6-carboxylic acid
Formula:	C11 H17 F N O7
SMILES:	O=C(O)C=1C(F)C(C(C([O+]=1)C(O)CCO)NC(=O)C)O
InChi:	InChI=1S/C11H16FNO7/c1-4(15)13-7-8(17)6(12)10(11(18)19)20-9(7)5(16)2-3-14/h5-9,14,16-17H,2-3H2,1H3,(H-,13,15,18,19)/p+1/t5-,6-,7-,8+,9+/m1/s1
Definition date:	2017-06-07
Last modified:	2020-01-26
Release date:	2018-02-21
Identifier:	(2R,3R,4R,5R)-3-(acetylamino)-6-carboxy-2-[(1R)-1,3-dihydroxypropyl]-5-fluoro-4-hydroxy-2,3,4,5-tetrahydropyranium (non-preferred name)

2CG

2CG
Name:	(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
Formula:	C7 H9 N O6
SMILES:	O=C(O)C1C(C(=O)O)C1C(N)C(=O)O
InChi:	InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
Synonyms:	(2S,2'R,3'R)-2-(2',3'-dicarboxycyclopropyl)glycine
Definition date:	2007-07-16
Last modified:	2020-01-25
Identifier:	(1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid

700

700
Name:	[5-CHLORO-1H-INDOL-2-CARBONYL-PHENYLALANINYL]-AZETIDINE-3-CARBOXYLIC ACID
Formula:	C22 H20 Cl N3 O4
SMILES:	O=C(O)C4CN(C(=O)C(NC(=O)c2cc1cc(Cl)ccc1n2)Cc3ccccc3)C4
InChi:	InChI=1S/C22H20ClN3O4/c23-16-6-7-17-14(9-16)10-18(24-17)20(27)25-19(8-13-4-2-1-3-5-13)21(28)26-11-15(12-26)22(29)30/h1-7,9-10,15,19,24H,8,11-12H2,(H,25,27)(H,29,30)/t19-/m0/s1
Synonyms:	CP403700
Definition date:	2000-05-09
Last modified:	2020-01-25
Identifier:	1-{N-[(5-chloro-1H-indol-2-yl)carbonyl]-L-phenylalanyl}azetidine-3-carboxylic acid

KYG

KYG
Name:	(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]
Formula:	C9 H21 O17 P3
SMILES:	OP(OCC(CO)O)(=O)OC1C(O)C(C(C(C1O)O)OP(O)(O)=O)OP(=O)(O)O
InChi:	InChI=1S/C9H21O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h3-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t3-,4+,5-,6-,7+,8+,9+/m0/s1
Definition date:	2019-01-24
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	(1R,2R,3S,4R,5R,6S)-4-{[(S)-[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-3,5,6-trihydroxycyclohexane-1,2-diyl bis[dihydrogen (phosphate)]

KZJ

KZJ
Name:	6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
Formula:	C23 H20 N8 O2
SMILES:	N1(C(=O)C(=CC=C1)Nc2cc(c4n(n2)c(C(=O)NC3CC3)cn4)NC)c5ccc(cc5)C#N
InChi:	InChI=1S/C23H20N8O2/c1-25-18-11-20(29-31-19(13-26-21(18)31)22(32)27-15-6-7-15)28-17-3-2-10-30(23(17)33)16-8-4-14(12-24)5-9-16/h2-5,8-11,13,15,25H,6-7H2,1H3,(H,27,32)(H,28,29)
Definition date:	2019-01-28
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	6-{[1-(4-cyanophenyl)-2-oxo-1,2-dihydropyridin-3-yl]amino}-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide

K6Q

K6Q
Name:	4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine
Formula:	C16 H20 F N
SMILES:	CC=CN1CCC(CC1)C=Cc2ccc(F)cc2
InChi:	InChI=1S/C16H20FN/c1-2-11-18-12-9-15(10-13-18)4-3-14-5-7-16(17)8-6-14/h2-8,11,15H,9-10,12-13H2,1H3/b4-3+,11-2+
Definition date:	2019-04-30
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine

K72

K72
Name:	1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine
Formula:	C17 H20 F3 N
SMILES:	CC=CN1CCC(CC1)C=Cc2ccc(cc2)C(F)(F)F
InChi:	InChI=1S/C17H20F3N/c1-2-11-21-12-9-15(10-13-21)4-3-14-5-7-16(8-6-14)17(18,19)20/h2-8,11,15H,9-10,12-13H2,1H3/b4-3+,11-2+
Definition date:	2019-04-30
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine

K8B

K8B
Name:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine
Formula:	C19 H29 N
SMILES:	CC=CN1CCC(CC1)CCc2ccc(cc2)C(C)C
InChi:	InChI=1S/C19H29N/c1-4-13-20-14-11-18(12-15-20)6-5-17-7-9-19(10-8-17)16(2)3/h4,7-10,13,16,18H,5-6,11-12,14-15H2,1-3H3/b13-4+
Definition date:	2019-05-02
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine

KSW

KSW
Name:	2-methylcyclopenta-2,4-dien-1-one
Formula:	C6 H6 O
SMILES:	CC1=CC=CC1=O
InChi:	InChI=1S/C6H6O/c1-5-3-2-4-6(5)7/h2-4H,1H3
Definition date:	2019-06-20
Last modified:	2020-01-24
Release date:	2020-01-29
Identifier:	2-methylcyclopenta-2,4-dien-1-one

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