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8ZV

8ZV
Name:	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate
Formula:	C28 H38 N2 O9 S
SMILES:	C(CNC(c1cc(cc(OCCOC)c1)OCCOC)=O)OC(C2CCCCN2S(Cc3ccccc3)(=O)=O)=O
InChi:	InChI=1S/C28H38N2O9S/c1-35-14-16-37-24-18-23(19-25(20-24)38-17-15-36-2)27(31)29-11-13-39-28(32)26-10-6-7-12-30(26)40(33,34)21-22-8-4-3-5-9-22/h3-5,8-9,18-20,26H,6-7,10-17,21H2,1-2H3,(H,29,31)/t26-/m0/s1
Definition date:	2017-03-23
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-{[3,5-bis(2-methoxyethoxy)benzene-1-carbonyl]amino}ethyl (2S)-1-(benzylsulfonyl)piperidine-2-carboxylate

908

908
Name:	4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide
Formula:	C27 H30 N4 O4
SMILES:	COc1ccc(cc1c2ccc(cc2)C(=O)NCC(N)=O)C3=NN(C(C)C)C(=O)[CH]4CC=CC[CH]34
InChi:	InChI=1S/C27H30N4O4/c1-16(2)31-27(34)21-7-5-4-6-20(21)25(30-31)19-12-13-23(35-3)22(14-19)17-8-10-18(11-9-17)26(33)29-15-24(28)32/h4-5,8-14,16,20-21H,6-7,15H2,1-3H3,(H2,28,32)(H,29,33)/t20-,21+/m0/s1
Definition date:	2016-06-08
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[5-[(4~{a}~{R},8~{a}~{S})-4-oxidanylidene-3-propan-2-yl-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-yl]-2-methoxy-phenyl]-~{N}-(2-azanyl-2-oxidanylidene-ethyl)benzamide

92H

92H
Name:	~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide
Formula:	C30 H37 N3 O
SMILES:	CN(C)CCN(C[CH]1CCCN(C1)C2Cc3ccccc3C2)C(=O)c4ccc5ccccc5c4
InChi:	InChI=1S/C30H37N3O/c1-31(2)16-17-33(30(34)28-14-13-24-9-3-4-10-25(24)18-28)22-23-8-7-15-32(21-23)29-19-26-11-5-6-12-27(26)20-29/h3-6,9-14,18,23,29H,7-8,15-17,19-22H2,1-2H3/t23-/m1/s1
Definition date:	2017-04-07
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	~{N}-[[(3~{R})-1-(2,3-dihydro-1~{H}-inden-2-yl)piperidin-3-yl]methyl]-~{N}-[2-(dimethylamino)ethyl]naphthalene-2-carboxamide

9A8

9A8
Name:	2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C17 H16 N2 O2
SMILES:	CC(C)Oc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C17H16N2O2/c1-11(2)21-13-9-7-12(8-10-13)16-18-15-6-4-3-5-14(15)17(20)19-16/h3-11H,1-2H3,(H,18,19,20)
Definition date:	2017-05-02
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-propan-2-yloxyphenyl)-3~{H}-quinazolin-4-one

9AN

9AN
Name:	2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C14 H10 N2 O2
SMILES:	Oc1cccc(c1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C14H10N2O2/c17-10-5-3-4-9(8-10)13-15-12-7-2-1-6-11(12)14(18)16-13/h1-8,17H,(H,15,16,18)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(3-hydroxyphenyl)-3~{H}-quinazolin-4-one

9AQ

9AQ
Name:	2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one
Formula:	C16 H14 N2 O2
SMILES:	CCOc1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C16H14N2O2/c1-2-20-12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(19)18-15/h3-10H,2H2,1H3,(H,17,18,19)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-ethoxyphenyl)-3~{H}-quinazolin-4-one

9AW

9AW
Name:	2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one
Formula:	C19 H13 N3 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)c4ccccn4
InChi:	InChI=1S/C19H13N3O/c23-19-15-5-1-2-7-17(15)21-18(22-19)14-10-8-13(9-11-14)16-6-3-4-12-20-16/h1-12H,(H,21,22,23)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-pyridin-2-ylphenyl)-3~{H}-quinazolin-4-one

9AX

9AX
Name:	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate
Formula:	C20 H36 O7 P2
SMILES:	O=P(O)(OP(=O)(O)O)OC[C@H]=C(CCC2(C)C(CC=C1C(C)(C)CCCC12)C)C
InChi:	InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)10-13-20(5)16(2)8-9-17-18(20)7-6-12-19(17,3)4/h9,11,16,18H,6-8,10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/b15-11+/t16-,18+,20+/m0/s1
Definition date:	2018-02-26
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2E)-3-methyl-5-[(1R,2S,8aS)-1,2,5,5-tetramethyl-1,2,3,5,6,7,8,8a-octahydronaphthalen-1-yl]pent-2-en-1-yl trihydrogen diphosphate

9B2

9B2
Name:	2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
Formula:	C19 H19 N3 O
SMILES:	O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
InChi:	InChI=1S/C19H19N3O/c23-19-16-6-2-3-7-17(16)20-18(21-19)14-8-10-15(11-9-14)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,20,21,23)
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one

9C8

9C8
Name:	2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one
Formula:	C18 H19 N3 O
SMILES:	CCN(CC)c1ccc(cc1)C2=Nc3ccccc3C(=O)N2
InChi:	InChI=1S/C18H19N3O/c1-3-21(4-2)14-11-9-13(10-12-14)17-19-16-8-6-5-7-15(16)18(22)20-17/h5-12H,3-4H2,1-2H3,(H,19,20,22)
Definition date:	2017-05-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-[4-(diethylamino)phenyl]-3~{H}-quinazolin-4-one

9CB

9CB
Name:	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one
Formula:	C17 H16 Cl N3 O2
SMILES:	CN(CCO)c1ccc(cc1)C2=Nc3cc(Cl)ccc3C(=O)N2
InChi:	InChI=1S/C17H16ClN3O2/c1-21(8-9-22)13-5-2-11(3-6-13)16-19-15-10-12(18)4-7-14(15)17(23)20-16/h2-7,10,22H,8-9H2,1H3,(H,19,20,23)
Definition date:	2017-05-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	7-chloranyl-2-[4-[2-hydroxyethyl(methyl)amino]phenyl]-3~{H}-quinazolin-4-one

9FG

9FG
Name:	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile
Formula:	C12 H9 F N2 O
SMILES:	C(c1n(c(cc1)c2c(F)cc(cc2)O)C)#N
InChi:	InChI=1S/C12H9FN2O/c1-15-8(7-14)2-5-12(15)10-4-3-9(16)6-11(10)13/h2-6,16H,1H3
Definition date:	2017-05-04
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	5-(2-fluoro-4-hydroxyphenyl)-1-methyl-1H-pyrrole-2-carbonitrile

9YZ

9YZ
Name:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C13 H16 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC)c2ccccc12
InChi:	InChI=1S/C13H16N2O3/c1-3-12(16)14-8-9-15(13(17)18-2)11-7-5-4-6-10(11)14/h4-7H,3,8-9H2,1-2H3
Definition date:	2017-08-05
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

AAK

AAK
Name:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
Formula:	C16 H22 N2 O3
SMILES:	CCC(=O)N1CCN(C(=O)OC(C)(C)C)c2ccccc12
InChi:	InChI=1S/C16H22N2O3/c1-5-14(19)17-10-11-18(15(20)21-16(2,3)4)13-9-7-6-8-12(13)17/h6-9H,5,10-11H2,1-4H3
Definition date:	2017-08-18
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	~{tert}-butyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate

AEQ

AEQ
Name:	methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate
Formula:	C14 H17 N O3
SMILES:	CCC(=O)N1CCCc2cc(ccc12)C(=O)OC
InChi:	InChI=1S/C14H17NO3/c1-3-13(16)15-8-4-5-10-9-11(14(17)18-2)6-7-12(10)15/h6-7,9H,3-5,8H2,1-2H3
Definition date:	2017-08-18
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	methyl 1-propanoyl-3,4-dihydro-2~{H}-quinoline-6-carboxylate

8G3

8G3
Name:	2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol
Formula:	C14 H13 N7 O
SMILES:	Cc1cc2nc(CCc3nn4cccnc4n3)cc(O)n2n1
InChi:	InChI=1S/C14H13N7O/c1-9-7-12-16-10(8-13(22)21(12)18-9)3-4-11-17-14-15-5-2-6-20(14)19-11/h2,5-8,22H,3-4H2,1H3
Definition date:	2017-07-03
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	2-methyl-5-[2-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidin-7-ol

8G6

8G6
Name:	7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine
Formula:	C13 H10 Cl N3
SMILES:	Cc1cc2nccc(n2n1)c3ccc(Cl)cc3
InChi:	InChI=1S/C13H10ClN3/c1-9-8-13-15-7-6-12(17(13)16-9)10-2-4-11(14)5-3-10/h2-8H,1H3
Definition date:	2017-07-03
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	7-(4-chlorophenyl)-2-methyl-pyrazolo[1,5-a]pyrimidine

BJB

BJB
Name:	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloro-indol-2-yl]butanoic acid
Formula:	C19 H15 Cl N2 O4 S2
SMILES:	OC(=O)CCCc1cc2cc(Cl)ccc2n1[S](=O)(=O)c3ccc4ncsc4c3
InChi:	InChI=1S/C19H15ClN2O4S2/c20-13-4-7-17-12(8-13)9-14(2-1-3-19(23)24)22(17)28(25,26)15-5-6-16-18(10-15)27-11-21-16/h4-11H,1-3H2,(H,23,24)
Definition date:	2017-10-06
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	4-[1-(1,3-benzothiazol-6-ylsulfonyl)-5-chloranyl-indol-2-yl]butanoic acid

B6G

B6G
Name:	(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate
Formula:	C14 H21 N6 O8 P
SMILES:	C1(OC(C(C1O)O)OP(OC(=O)C(C(C)C)N)(O)=O)n2c3c(nc2)c(ncn3)N
InChi:	InChI=1S/C14H21N6O8P/c1-5(2)6(15)13(23)27-29(24,25)28-14-9(22)8(21)12(26-14)20-4-19-7-10(16)17-3-18-11(7)20/h3-6,8-9,12,14,21-22H,15H2,1-2H3,(H,24,25)(H2,16,17,18)/t6-,8+,9-,12+,14-/m0/s1
Definition date:	2017-08-01
Last modified:	2018-03-09
Release date:	2018-03-14
Identifier:	(2S)-2-amino-3-methylbutanoyl (2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl hydrogen (S)-phosphate

YNU

YNU
Name:	eplerenone
Formula:	C24 H30 O6
SMILES:	COC(=O)[CH]1CC2=CC(=O)CC[C]2(C)[C]34O[CH]3C[C]5(C)[CH](CC[C]56CCC(=O)O6)[CH]14
InChi:	InChI=1S/C24H30O6/c1-21-7-4-14(25)10-13(21)11-15(20(27)28-3)19-16-5-8-23(9-6-18(26)30-23)22(16,2)12-17-24(19,21)29-17/h10,15-17,19H,4-9,11-12H2,1-3H3/t15-,16+,17-,19+,21+,22+,23-,24-/m1/s1
Definition date:	2017-01-20
Last modified:	2018-03-02
Release date:	2018-03-07

ECV

ECV
Name:	2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide
Formula:	C20 H18 F N3 O5
SMILES:	CNC(=O)C[CH]1COc2cc(F)ccc2N1C(=O)c3ccc4OCC(=O)Nc4c3
InChi:	InChI=1S/C20H18FN3O5/c1-22-18(25)8-13-9-28-17-7-12(21)3-4-15(17)24(13)20(27)11-2-5-16-14(6-11)23-19(26)10-29-16/h2-7,13H,8-10H2,1H3,(H,22,25)(H,23,26)/t13-/m0/s1
Definition date:	2017-01-19
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	2-[(3~{S})-7-fluoranyl-4-[(3-oxidanylidene-4~{H}-1,4-benzoxazin-6-yl)carbonyl]-2,3-dihydro-1,4-benzoxazin-3-yl]-~{N}-methyl-ethanamide

D0W

D0W
Name:	Sampatrilat-Asp
Formula:	C25 H33 N3 O10
SMILES:	CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C25H33N3O10/c1-14(29)27-18(11-20(31)32)21(33)26-13-16(22(34)35)12-25(8-2-3-9-25)24(38)28-19(23(36)37)10-15-4-6-17(30)7-5-15/h4-7,16,18-19,30H,2-3,8-13H2,1H3,(H,26,33)(H,27,29)(H,28,38)(H,31,32)(H,34,35)(H,36,37)/t16-,18-,19-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(3~{S})-3-acetamido-4-[[(2~{S})-2-[[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]methyl]-3-oxidanyl-3-oxidanylidene-propyl]amino]-4-oxidanylidene-butanoic acid

D0Z

D0Z
Name:	Sampatrilat
Formula:	C26 H40 N4 O9 S
SMILES:	C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O)=O
InChi:	InChI=1S/C26H40N4O9S/c1-40(38,39)30-20(6-2-5-13-27)22(32)28-16-18(23(33)34)15-26(11-3-4-12-26)25(37)29-21(24(35)36)14-17-7-9-19(31)10-8-17/h7-10,18,20-21,30-31H,2-6,11-16,27H2,1H3,(H,28,32)(H,29,37)(H,33,34)(H,35,36)/t18-,20-,21-/m0/s1
Definition date:	2017-12-15
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2~{S})-2-[[[(2~{S})-6-azanyl-2-(methylsulfonylamino)hexanoyl]amino]methyl]-3-[1-[[(2~{S})-3-(4-hydroxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]cyclopentyl]propanoic acid

EEJ

EEJ
Name:	methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate
Formula:	C31 H31 Cl2 N9 O4
SMILES:	c1cc(ccc1c5cc(C(NC(C=Cc2c(ccc(c2)Cl)n3cnnn3)=O)CC4CCCN(C4)C(=O)C)nnc5Cl)NC(OC)=O
InChi:	InChI=1S/C31H31Cl2N9O4/c1-19(43)41-13-3-4-20(17-41)14-26(36-29(44)12-7-22-15-23(32)8-11-28(22)42-18-34-39-40-42)27-16-25(30(33)38-37-27)21-5-9-24(10-6-21)35-31(45)46-2/h5-12,15-16,18,20,26H,3-4,13-14,17H2,1-2H3,(H,35,45)(H,36,44)/b12-7+/t20-,26+/m1/s1
Definition date:	2018-01-04
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	methyl (4-{6-[(1S)-2-[(3R)-1-acetylpiperidin-3-yl]-1-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)ethyl]-3-chloropyridazin-4-yl}phenyl)carbamate

EJ1

EJ1
Name:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid
Formula:	C14 H22 N5 O7 P
SMILES:	C=1(NC=C(C(C=1O)=CN=C(/CCCN/C(N)=N)C(=O)O)COP(O)(O)=O)C
InChi:	InChI=1S/C14H22N5O7P/c1-8-12(20)10(9(5-18-8)7-26-27(23,24)25)6-19-11(13(21)22)3-2-4-17-14(15)16/h5-6,18,20H,2-4,7H2,1H3,(H,21,22)(H4,15,16,17)(H2,23,24,25)/b10-6-,19-11+
Definition date:	2018-01-12
Last modified:	2018-03-02
Release date:	2018-03-07
Identifier:	(2E)-5-carbamimidamido-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}pentanoic acid

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