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3JI

3JI
Name:	3-(4-PHENYLBUTANAMIDO)PYRIDINE-4-CARBOXYLIC ACID
Formula:	C16 H17 N2 O4
SMILES:	OC(=O)c1cc[n](O)cc1NC(=O)CCCc2ccccc2
InChi:	InChI=1S/C16H17N2O4/c19-15(8-4-7-12-5-2-1-3-6-12)17-14-11-18(22)10-9-13(14)16(20)21/h1-3,5-6,9-11,22H,4,7-8H2,(H,17,19)(H,20,21)
Definition date:	2015-11-27
Last modified:	2019-10-21
Release date:	2016-01-27
Identifier:	1-oxidanyl-3-(4-phenylbutanoylamino)pyridine-4-carboxylic acid

K1U

K1U
Name:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid
Formula:	C19 H18 O4 S
SMILES:	OC(CC(Cc1ccccc1)C(=O)SCC(=O)c2ccccc2)=O
InChi:	InChI=1S/C19H18O4S/c20-17(15-9-5-2-6-10-15)13-24-19(23)16(12-18(21)22)11-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,21,22)/t16-/m1/s1
Definition date:	2018-11-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3R)-3-benzyl-4-oxo-4-[(2-oxo-2-phenylethyl)sulfanyl]butanoic acid

K2U

K2U
Name:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid
Formula:	C18 H20 O3 S
SMILES:	O[CH](SCc1ccccc1)[CH](CC(O)=O)Cc2ccccc2
InChi:	InChI=1S/C18H20O3S/c19-17(20)12-16(11-14-7-3-1-4-8-14)18(21)22-13-15-9-5-2-6-10-15/h1-10,16,18,21H,11-13H2,(H,19,20)/t16-,18-/m1/s1
Definition date:	2018-11-04
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3~{R},4~{R})-4-oxidanyl-3-(phenylmethyl)-4-(phenylmethylsulfanyl)butanoic acid

K3U

K3U
Name:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate
Formula:	C19 H17 F3 O2 S
SMILES:	O=C(c1ccccc1)CSC(=O)C(Cc2ccccc2)CC(F)(F)F
InChi:	InChI=1S/C19H17F3O2S/c20-19(21,22)12-16(11-14-7-3-1-4-8-14)18(24)25-13-17(23)15-9-5-2-6-10-15/h1-10,16H,11-13H2/t16-/m1/s1
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	S-(2-oxo-2-phenylethyl) (2R)-2-benzyl-4,4,4-trifluorobutanethioate

K7S

K7S
Name:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
Formula:	C23 H18 F3 N3 O2
SMILES:	c1(cc2c(cc1)N(C)C(N2)=O)c4cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc4C
InChi:	InChI=1S/C23H18F3N3O2/c1-13-6-8-17(27-21(30)15-4-3-5-16(10-15)23(24,25)26)12-18(13)14-7-9-20-19(11-14)28-22(31)29(20)2/h3-12H,1-2H3,(H,27,30)(H,28,31)
Definition date:	2018-11-08
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	N-[4-methyl-3-(1-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide

V77

V77
Name:	{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid
Formula:	C16 H23 Cl O3
SMILES:	c1c(ccc(C(CCCCCCC)OCC(=O)O)c1)Cl
InChi:	InChI=1S/C16H23ClO3/c1-2-3-4-5-6-7-15(20-12-16(18)19)13-8-10-14(17)11-9-13/h8-11,15H,2-7,12H2,1H3,(H,18,19)/t15-/m0/s1
Definition date:	2018-10-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	{[(1S)-1-(4-chlorophenyl)octyl]oxy}acetic acid

K9B

K9B
Name:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
Formula:	C19 H29 B N3 O6
SMILES:	NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
InChi:	InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
Definition date:	2019-05-07
Last modified:	2019-10-18
Release date:	2019-09-11
Identifier:	(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid

KL5

KL5
Name:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea
Formula:	C15 H16 B N2 O3 S
SMILES:	O[B-]1(O)OCc2ccc(NC(=S)NCc3ccccc3)cc12
InChi:	InChI=1S/C15H16BN2O3S/c19-16(20)14-8-13(7-6-12(14)10-21-16)18-15(22)17-9-11-4-2-1-3-5-11/h1-8,19-20H,9-10H2,(H2,17,18,22)/q-1
Definition date:	2019-06-03
Last modified:	2019-10-18
Release date:	2019-08-28
Identifier:	1-[7,7-bis(oxidanyl)-8-oxa-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-trien-4-yl]-3-(phenylmethyl)thiourea

KUJ

KUJ
Name:	(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione
Formula:	C35 H54 O8
SMILES:	C(C(=C/C(C)CCC([C@H]=[C@H]C(C)C1C(CC(O1)C(C)OC)C)O)C3C2CCCC(C)C2C(C)/C(O3)=C4/C(=O)COC4=O)O
InChi:	InChI=1S/C35H54O8/c1-19(11-13-26(37)14-12-21(3)32-22(4)16-29(42-32)24(6)40-7)15-25(17-36)34-27-10-8-9-20(2)30(27)23(5)33(43-34)31-28(38)18-41-35(31)39/h12,14-15,19-24,26-27,29-30,32,34,36-37H,8-11,13,16-18H2,1-7H3/b14-12+,25-15+,33-31+/t19-,20-,21+,22+,23+,24+,26+,27+,29-,30-,32+,34-/m1/s1
Definition date:	2019-01-16
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3E)-3-{(1S,4S,4aS,5R,8aS)-1-[(2E,4R,7S,8E,10S)-1,7-dihydroxy-10-{(2R,3S,5R)-5-[(1S)-1-methoxyethyl]-3-methyloxolan-2-yl}-4-methylundeca-2,8-dien-2-yl]-4,5-dimethyloctahydro-3H-2-benzopyran-3-ylidene}oxolane-2,4-dione

9GF

9GF
Name:	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
Formula:	C24 H40 O3
SMILES:	CCCCCCC(C)(C)c2ccc(C1C(CCC(C1)O)CCCO)c(c2)O
InChi:	InChI=1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
Definition date:	2018-04-20
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol

9GL

9GL
Name:	5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide
Formula:	C24 H28 Cl N3 O
SMILES:	CCc1c(nc2ccc(cc12)Cl)C(NCCc3ccc(cc3)N4CCCCC4)=O
InChi:	InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23(20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2,1H3,(H,26,29)
Definition date:	2018-04-20
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	5-chloro-3-ethyl-N-{2-[4-(piperidin-1-yl)phenyl]ethyl}-1H-indole-2-carboxamide

M2B

M2B
Name:	5-Amino-1-Phenylpyrazole-4-Carboxamide
Formula:	C10 H10 N4 O
SMILES:	NC(=O)c1cnn(c2ccccc2)c1N
InChi:	InChI=1S/C10H10N4O/c11-9-8(10(12)15)6-13-14(9)7-4-2-1-3-5-7/h1-6H,11H2,(H2,12,15)
Definition date:	2019-10-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	5-azanyl-1-phenyl-pyrazole-4-carboxamide

9SF

9SF
Name:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one
Formula:	C16 H19 N3 O3
SMILES:	N=2c1ccccc1C(N(C=2)CC(=O)CC3NCCCC3O)=O
InChi:	InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m1/s1
Definition date:	2018-07-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	3-{3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl}quinazolin-4(3H)-one

MVY

MVY
Name:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C14 H16 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(=O)OC)C2)=O
InChi:	InChI=1S/C14H16ClFN2O3/c1-21-14(20)18-6-2-3-9(8-18)13(19)17-10-4-5-11(15)12(16)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,17,19)/t9-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	methyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

MW4

MW4
Name:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate
Formula:	C15 H18 Cl F N2 O3
SMILES:	c1c(ccc(c1F)Cl)NC(C2CCCN(C(OCC)=O)C2)=O
InChi:	InChI=1S/C15H18ClFN2O3/c1-2-22-15(21)19-7-3-4-10(9-19)14(20)18-11-5-6-12(16)13(17)8-11/h5-6,8,10H,2-4,7,9H2,1H3,(H,18,20)/t10-/m0/s1
Definition date:	2019-04-22
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	ethyl (3S)-3-[(4-chloro-3-fluorophenyl)carbamoyl]piperidine-1-carboxylate

MWA

MWA
Name:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide
Formula:	C13 H16 Cl F N2 O3 S
SMILES:	c2(NC(C1CN(CCC1)S(C)(=O)=O)=O)ccc(c(c2)F)Cl
InChi:	InChI=1S/C13H16ClFN2O3S/c1-21(19,20)17-6-2-3-9(8-17)13(18)16-10-4-5-11(14)12(15)7-10/h4-5,7,9H,2-3,6,8H2,1H3,(H,16,18)/t9-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N-(4-chloro-3-fluorophenyl)-1-(methylsulfonyl)piperidine-3-carboxamide

MWD

MWD
Name:	(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide
Formula:	C16 H21 Cl F N3 O2
SMILES:	O=C(C1CCCN(C(NCCC)=O)C1)Nc2ccc(c(c2)F)Cl
InChi:	InChI=1S/C16H21ClFN3O2/c1-2-7-19-16(23)21-8-3-4-11(10-21)15(22)20-12-5-6-13(17)14(18)9-12/h5-6,9,11H,2-4,7-8,10H2,1H3,(H,19,23)(H,20,22)/t11-/m0/s1
Definition date:	2019-04-23
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N~3~-(4-chloro-3-fluorophenyl)-N~1~-propylpiperidine-1,3-dicarboxamide

N37

N37
Name:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine
Formula:	C24 H27 N7 O6
SMILES:	c12ncnc(c1ncn2C3OC(C(C3O)O)CC(C#Cc4cccc(c4)C(N)=O)CCC(N)C(O)=O)N
InChi:	InChI=1S/C24H27N7O6/c25-15(24(35)36)7-6-13(5-4-12-2-1-3-14(8-12)21(27)34)9-16-18(32)19(33)23(37-16)31-11-30-17-20(26)28-10-29-22(17)31/h1-3,8,10-11,13,15-16,18-19,23,32-33H,6-7,9,25H2,(H2,27,34)(H,35,36)(H2,26,28,29)/t13-,15-,16+,18+,19+,23+/m0/s1
Definition date:	2019-05-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine

8HO

8HO
Name:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid
Formula:	C19 H16 N2 O5
SMILES:	Cc1nc(C(=O)NCC(O)=O)c(O)c2ccc(Oc3ccccc3)cc12
InChi:	InChI=1S/C19H16N2O5/c1-11-15-9-13(26-12-5-3-2-4-6-12)7-8-14(15)18(24)17(21-11)19(25)20-10-16(22)23/h2-9,24H,10H2,1H3,(H,20,25)(H,22,23)
Definition date:	2017-07-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	2-[(1-methyl-4-oxidanyl-7-phenoxy-isoquinolin-3-yl)carbonylamino]ethanoic acid

O51

O51
Name:	(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide
Formula:	C15 H20 Cl F N4 O2
SMILES:	C(CNC(N2CC(C(Nc1cc(F)c(Cl)cc1)=O)CCC2)=O)N
InChi:	InChI=1S/C15H20ClFN4O2/c16-12-4-3-11(8-13(12)17)20-14(22)10-2-1-7-21(9-10)15(23)19-6-5-18/h3-4,8,10H,1-2,5-7,9,18H2,(H,19,23)(H,20,22)/t10-/m0/s1
Definition date:	2019-06-11
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(3S)-N~1~-(2-aminoethyl)-N~3~-(4-chloro-3-fluorophenyl)piperidine-1,3-dicarboxamide

O71

O71
Name:	(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid
Formula:	C25 H24 N4 O4
SMILES:	c4(CC)c(C#CC(c1cc3c(c(c1)c2ccc(cc2)CC(O)=O)OCO3)C)c(nc(n4)N)N
InChi:	InChI=1S/C25H24N4O4/c1-3-20-18(24(26)29-25(27)28-20)9-4-14(2)17-11-19(23-21(12-17)32-13-33-23)16-7-5-15(6-8-16)10-22(30)31/h5-8,11-12,14H,3,10,13H2,1-2H3,(H,30,31)(H4,26,27,28,29)/t14-/m1/s1
Definition date:	2019-06-17
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(4-{6-[(2S)-4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-2H-1,3-benzodioxol-4-yl}phenyl)acetic acid

AH3

AH3
Name:	7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C13 H17 N O3
SMILES:	c2c1c(CCN(C1)C=O)cc(c2OCC)OC
InChi:	InChI=1S/C13H17NO3/c1-3-17-13-7-11-8-14(9-15)5-4-10(11)6-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	7-ethoxy-6-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AH6

AH6
Name:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C13 H17 N O3
SMILES:	c2c1CN(CCc1cc(c2OC)OCC)C=O
InChi:	InChI=1S/C13H17NO3/c1-3-17-13-6-10-4-5-14(9-15)8-11(10)7-12(13)16-2/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2018-11-01
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	6-ethoxy-7-methoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AH9

AH9
Name:	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C12 H15 N O3
SMILES:	c2c1CN(CCc1cc(c2OC)OC)C=O
InChi:	InChI=1S/C12H15NO3/c1-15-11-5-9-3-4-13(8-14)7-10(9)6-12(11)16-2/h5-6,8H,3-4,7H2,1-2H3
Definition date:	2018-11-02
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

AJL

AJL
Name:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
Formula:	C21 H22 N2 O3
SMILES:	c2c1C(N(CCc1cc(c2OC)OC)C=O)Cc3cnc4ccccc34
InChi:	InChI=1S/C21H22N2O3/c1-25-20-10-14-7-8-23(13-24)19(17(14)11-21(20)26-2)9-15-12-22-18-6-4-3-5-16(15)18/h3-6,10-13,19,22H,7-9H2,1-2H3/t19-/m0/s1
Definition date:	2018-11-03
Last modified:	2019-10-18
Release date:	2019-10-23
Identifier:	(1S)-1-[(1H-indol-3-yl)methyl]-6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde

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