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C8W

C8W
Name:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid
Formula:	C20 H19 N5 O5 S
SMILES:	COc1ccc(cc1OCCCC(O)=O)c2c(C#N)c(N)nc3sc(C(N)=O)c(N)c23
InChi:	InChI=1S/C20H19N5O5S/c1-29-11-5-4-9(7-12(11)30-6-2-3-13(26)27)14-10(8-21)18(23)25-20-15(14)16(22)17(31-20)19(24)28/h4-5,7H,2-3,6,22H2,1H3,(H2,23,25)(H2,24,28)(H,26,27)
Definition date:	2017-11-23
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[5-[2-aminocarbonyl-3,6-bis(azanyl)-5-cyano-thieno[2,3-b]pyridin-4-yl]-2-methoxy-phenoxy]butanoic acid

GR5

GR5
Name:	(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:	C34 H42 F2 N4 O7 S2
SMILES:	s1c(nc6c1cc(S(=O)(N(CC(O)C(NC(OC2CC4C3C2CCOC3OC4)=O)Cc5cc(cc(c5)F)F)CC(C)C)=O)cc6)NC7CC7
InChi:	InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27-,28+,29-,31+,32+/m0/s1
Definition date:	2018-02-09
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2aR,4S,4aR,7aR,7bR)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

GR8

GR8
Name:	(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
Formula:	C34 H42 F2 N4 O7 S2
SMILES:	s1c3c(nc1NC2CC2)ccc(c3)S(=O)(=O)N(CC(C(Cc4cc(F)cc(c4)F)NC(=O)OC5CC7C6C5CCOC6OC7)O)CC(C)C
InChi:	InChI=1S/C34H42F2N4O7S2/c1-18(2)15-40(49(43,44)24-5-6-26-30(14-24)48-33(38-26)37-23-3-4-23)16-28(41)27(11-19-9-21(35)13-22(36)10-19)39-34(42)47-29-12-20-17-46-32-31(20)25(29)7-8-45-32/h5-6,9-10,13-14,18,20,23,25,27-29,31-32,41H,3-4,7-8,11-12,15-17H2,1-2H3,(H,37,38)(H,39,42)/t20-,25-,27+,28-,29-,31+,32+/m1/s1
Definition date:	2018-02-09
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2aS,4R,4aS,7aS,7bS)-octahydro-2H-1,7-dioxacyclopenta[cd]inden-4-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate

9TV

9TV
Name:	3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide
Formula:	C20 H21 N5 O
SMILES:	c3(nnc(c1ccc2c(c1)CCCC2)c3)NC(CCc4ncccn4)=O
InChi:	InChI=1S/C20H21N5O/c26-20(9-8-18-21-10-3-11-22-18)23-19-13-17(24-25-19)16-7-6-14-4-1-2-5-15(14)12-16/h3,6-7,10-13H,1-2,4-5,8-9H2,(H2,23,24,25,26)
Definition date:	2017-06-07
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	3-(pyrimidin-2-yl)-N-[3-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-pyrazol-5-yl]propanamide

9WT

9WT
Name:	Cefepime
Formula:	C19 H25 N6 O5 S2
SMILES:	CON=C(C(=O)N[CH]1[CH]2SCC(=C(N2C1=O)C(O)=O)C[N+]3(C)CCCC3)c4csc(N)n4
InChi:	InChI=1S/C19H24N6O5S2/c1-25(5-3-4-6-25)7-10-8-31-17-13(16(27)24(17)14(10)18(28)29)22-15(26)12(23-30-2)11-9-32-19(20)21-11/h9,13,17H,3-8H2,1-2H3,(H3-,20,21,22,26,28,29)/p+1/b23-12-/t13-,17-/m1/s1
Definition date:	2017-07-20
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(6~{R},7~{R})-7-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(1-methylpyrrolidin-1-ium-1-yl)methyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

9X5

9X5
Name:	5-methyl-7~{H}-benzo[d][2]benzazepine
Formula:	C15 H13 N
SMILES:	CC1=NCc2ccccc2c3ccccc13
InChi:	InChI=1S/C15H13N/c1-11-13-7-4-5-9-15(13)14-8-3-2-6-12(14)10-16-11/h2-9H,10H2,1H3
Definition date:	2017-07-21
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	5-methyl-7~{H}-benzo[d][2]benzazepine

A57

A57
Name:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium
Formula:	C17 H26 N3
SMILES:	CC(C)c1cc(C)cc([n+]1CCc2cncn2)C(C)C
InChi:	InChI=1S/C17H26N3/c1-12(2)16-8-14(5)9-17(13(3)4)20(16)7-6-15-10-18-11-19-15/h8-13H,6-7H2,1-5H3,(H,18,19)/q+1
Definition date:	2017-07-06
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-[2-(1H-imidazol-5-yl)ethyl]-4-methyl-2,6-di(propan-2-yl)pyridin-1-ium

B5Q

B5Q
Name:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone
Formula:	C25 H23 N5 O
SMILES:	CNCc1ccccc1c2ccc3nc(N)nc(C(=O)N4Cc5ccccc5C4)c3c2
InChi:	InChI=1S/C25H23N5O/c1-27-13-17-6-4-5-9-20(17)16-10-11-22-21(12-16)23(29-25(26)28-22)24(31)30-14-18-7-2-3-8-19(18)15-30/h2-12,27H,13-15H2,1H3,(H2,26,28,29)
Definition date:	2017-09-18
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	[2-azanyl-6-[2-(methylaminomethyl)phenyl]quinazolin-4-yl]-(1,3-dihydroisoindol-2-yl)methanone

BA8

BA8
Name:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol
Formula:	C22 H18 Cl N3 O2
SMILES:	Oc1cc(O)c(cc1CCc2ccccn2)c3ccnn3c4ccccc4Cl
InChi:	InChI=1S/C22H18ClN3O2/c23-18-6-1-2-7-20(18)26-19(10-12-25-26)17-13-15(21(27)14-22(17)28)8-9-16-5-3-4-11-24-16/h1-7,10-14,27-28H,8-9H2
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-[2-(2-chlorophenyl)pyrazol-3-yl]-6-(2-pyridin-2-ylethyl)benzene-1,3-diol

BAW

BAW
Name:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol
Formula:	C18 H17 F N2 O2
SMILES:	CCc1cc(c(O)cc1O)c2[nH]nc(C)c2c3ccccc3F
InChi:	InChI=1S/C18H17FN2O2/c1-3-11-8-13(16(23)9-15(11)22)18-17(10(2)20-21-18)12-6-4-5-7-14(12)19/h4-9,22-23H,3H2,1-2H3,(H,20,21)
Definition date:	2017-09-29
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	4-ethyl-6-[4-(2-fluorophenyl)-3-methyl-1~{H}-pyrazol-5-yl]benzene-1,3-diol

94X

94X
Name:	(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid
Formula:	C12 H13 Br O3
SMILES:	Brc1ccc(cc1)CC(O)[C@H]=C(C(O)=O)C
InChi:	InChI=1S/C12H13BrO3/c1-8(12(15)16)6-11(14)7-9-2-4-10(13)5-3-9/h2-6,11,14H,7H2,1H3,(H,15,16)/b8-6-/t11-/m1/s1
Definition date:	2017-12-21
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2Z,4S)-5-(4-bromophenyl)-4-hydroxy-2-methylpent-2-enoic acid

95E

95E
Name:	Ethambutol
Formula:	C10 H24 N2 O2
SMILES:	CC[CH](CO)NCCN[CH](CC)CO
InChi:	InChI=1S/C10H24N2O2/c1-3-9(7-13)11-5-6-12-10(4-2)8-14/h9-14H,3-8H2,1-2H3/t9-,10-/m0/s1
Definition date:	2017-04-21
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-2-[2-[[(2~{S})-1-oxidanylbutan-2-yl]amino]ethylamino]butan-1-ol

9A5

9A5
Name:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide
Formula:	C30 H36 Cl N5 O
SMILES:	N[CH](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc3c4CCCCc4nc5cc(Cl)ccc35
InChi:	InChI=1S/C30H36ClN5O/c31-21-13-14-24-28(18-21)36-27-12-6-4-10-23(27)29(24)33-15-7-1-2-8-16-34-30(37)25(32)17-20-19-35-26-11-5-3-9-22(20)26/h3,5,9,11,13-14,18-19,25,35H,1-2,4,6-8,10,12,15-17,32H2,(H,33,36)(H,34,37)/t25-/m0/s1
Definition date:	2017-05-02
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(2~{S})-2-azanyl-~{N}-[6-[(6-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl]-3-(1~{H}-indol-3-yl)propanamide

D8Q

D8Q
Name:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C9 H13 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN
InChi:	InChI=1S/C9H13N3O2/c1-12-6-7(2-3-8(12)13)9(14)11-5-4-10/h2-3,6H,4-5,10H2,1H3,(H,11,14)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(2-azanylethyl)-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9B

D9B
Name:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C18 H20 N4 O4
SMILES:	CN(C)CCN1C(=O)Oc2ccc(NC(=O)C3=CN(C)C(=O)C=C3)cc12
InChi:	InChI=1S/C18H20N4O4/c1-20(2)8-9-22-14-10-13(5-6-15(14)26-18(22)25)19-17(24)12-4-7-16(23)21(3)11-12/h4-7,10-11H,8-9H2,1-3H3,(H,19,24)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[3-[2-(dimethylamino)ethyl]-2-oxidanylidene-1,3-benzoxazol-5-yl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

D9K

D9K
Name:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine
Formula:	C11 H16 N2 O2 S
SMILES:	Cc1ncccc1N[CH]2CCC[S](=O)(=O)C2
InChi:	InChI=1S/C11H16N2O2S/c1-9-11(5-2-6-12-9)13-10-4-3-7-16(14,15)8-10/h2,5-6,10,13H,3-4,7-8H2,1H3/t10-/m0/s1
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(3~{S})-1,1-bis(oxidanylidene)thian-3-yl]-2-methyl-pyridin-3-amine

D9Q

D9Q
Name:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide
Formula:	C13 H19 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCN2CCCC2
InChi:	InChI=1S/C13H19N3O2/c1-15-10-11(4-5-12(15)17)13(18)14-6-9-16-7-2-3-8-16/h4-5,10H,2-3,6-9H2,1H3,(H,14,18)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	1-methyl-6-oxidanylidene-~{N}-(2-pyrrolidin-1-ylethyl)pyridine-3-carboxamide

D9T

D9T
Name:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C14 H21 N3 O2
SMILES:	CN1C=C(C=CC1=O)C(=O)NCC2(N)CCCCC2
InChi:	InChI=1S/C14H21N3O2/c1-17-9-11(5-6-12(17)18)13(19)16-10-14(15)7-3-2-4-8-14/h5-6,9H,2-4,7-8,10,15H2,1H3,(H,16,19)
Definition date:	2018-01-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(1-azanylcyclohexyl)methyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

F3Z

F3Z
Name:	(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide
Formula:	C33 H33 N9 O2
SMILES:	O=C(CN1CC[CH](C1)C(=O)Nc2ccc3[nH]nc(c4ccncc4)c3c2)N5CCN(CC5)c6ccc(cc6)c7ncccn7
InChi:	InChI=1S/C33H33N9O2/c43-30(42-18-16-41(17-19-42)27-5-2-24(3-6-27)32-35-11-1-12-36-32)22-40-15-10-25(21-40)33(44)37-26-4-7-29-28(20-26)31(39-38-29)23-8-13-34-14-9-23/h1-9,11-14,20,25H,10,15-19,21-22H2,(H,37,44)(H,38,39)/t25-/m1/s1
Definition date:	2018-05-24
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	(3~{R})-1-[2-oxidanylidene-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]-~{N}-(3-pyridin-4-yl-1~{H}-indazol-5-yl)pyrrolidine-3-carboxamide

C3Z

C3Z
Name:	3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol
Formula:	C23 H18 N4 O
SMILES:	Oc1cc2n[nH]c(Cc3ccccc3)c2cc1c4ccnn4c5ccccc5
InChi:	InChI=1S/C23H18N4O/c28-23-15-21-18(20(25-26-21)13-16-7-3-1-4-8-16)14-19(23)22-11-12-24-27(22)17-9-5-2-6-10-17/h1-12,14-15,28H,13H2,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	3-(phenylmethyl)-5-(2-phenylpyrazol-3-yl)-2~{H}-indazol-6-ol

C4K

C4K
Name:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H21 N3 O4
SMILES:	CN(C(=O)c1cc2c(Cc3cccc(C)c3)n[nH]c2cc1O)c4ccc5OCOc5c4
InChi:	InChI=1S/C24H21N3O4/c1-14-4-3-5-15(8-14)9-19-17-11-18(21(28)12-20(17)26-25-19)24(29)27(2)16-6-7-22-23(10-16)31-13-30-22/h3-8,10-12,28H,9,13H2,1-2H3,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-(1,3-benzodioxol-5-yl)-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

C4N

C4N
Name:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide
Formula:	C24 H22 Cl N3 O2
SMILES:	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
InChi:	InChI=1S/C24H22ClN3O2/c1-15-4-3-5-17(10-15)11-21-19-12-20(23(29)13-22(19)27-26-21)24(30)28(2)14-16-6-8-18(25)9-7-16/h3-10,12-13,29H,11,14H2,1-2H3,(H,26,27)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-3-[(3-methylphenyl)methyl]-6-oxidanyl-1~{H}-indazole-5-carboxamide

C4T

C4T
Name:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide
Formula:	C23 H20 Cl N3 O2
SMILES:	CN(Cc1ccc(Cl)cc1)C(=O)c2cc3c(Cc4ccccc4)n[nH]c3cc2O
InChi:	InChI=1S/C23H20ClN3O2/c1-27(14-16-7-9-17(24)10-8-16)23(29)19-12-18-20(11-15-5-3-2-4-6-15)25-26-21(18)13-22(19)28/h2-10,12-13,28H,11,14H2,1H3,(H,25,26)
Definition date:	2017-11-11
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[(4-chlorophenyl)methyl]-~{N}-methyl-6-oxidanyl-3-(phenylmethyl)-1~{H}-indazole-5-carboxamide

EE4

EE4
Name:	N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide
Formula:	C30 H30 F N5 O5
SMILES:	c5c(C(c1c(OCCC)ccc(c1F)OC)=O)ccc(C(=O)NC2C(CNC2)NC(=O)c3cc4c(cc3)nnc4)c5
InChi:	InChI=1S/C30H30FN5O5/c1-3-12-41-24-10-11-25(40-2)27(31)26(24)28(37)17-4-6-18(7-5-17)29(38)34-22-15-32-16-23(22)35-30(39)19-8-9-21-20(13-19)14-33-36-21/h4-11,13-14,22-23,32H,3,12,15-16H2,1-2H3,(H,33,36)(H,34,38)(H,35,39)/t22-,23-/m1/s1
Definition date:	2018-01-03
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	N-[(3R,4R)-4-{[4-(2-fluoro-3-methoxy-6-propoxybenzene-1-carbonyl)benzene-1-carbonyl]amino}pyrrolidin-3-yl]-1H-indazole-5-carboxamide

EN2

EN2
Name:	~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide
Formula:	C17 H18 F N3 O3
SMILES:	CN1C=C(C=CC1=O)C(=O)NCCCNC(=O)c2ccc(F)cc2
InChi:	InChI=1S/C17H18FN3O3/c1-21-11-13(5-8-15(21)22)17(24)20-10-2-9-19-16(23)12-3-6-14(18)7-4-12/h3-8,11H,2,9-10H2,1H3,(H,19,23)(H,20,24)
Definition date:	2018-01-10
Last modified:	2018-05-25
Release date:	2018-05-30
Identifier:	~{N}-[3-[(4-fluorophenyl)carbonylamino]propyl]-1-methyl-6-oxidanylidene-pyridine-3-carboxamide

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