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C2K

C2K
Name:	(3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
Formula:	C25 H27 Cl F3 N3 O4
SMILES:	NCC1(CC1)NC(=O)[CH]2Cc3ccc(OCCCCOc4cc(ccc4C(=O)N2)C(F)(F)F)c(Cl)c3
InChi:	InChI=1S/C25H27ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12,14,30H2,(H,31,33)(H,32,34)/t19-/m0/s1
Definition date:	2017-11-08
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

C2W

C2W
Name:	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide
Formula:	C25 H26 Cl N3 O5
SMILES:	COc1ccc2OCCCCOc3ccc(C[CH](NC(=O)c2c1)C(=O)NC4(CC4)C#N)cc3Cl
InChi:	InChI=1S/C25H26ClN3O5/c1-32-17-5-7-21-18(14-17)23(30)28-20(24(31)29-25(15-27)8-9-25)13-16-4-6-22(19(26)12-16)34-11-3-2-10-33-21/h4-7,12,14,20H,2-3,8-11,13H2,1H3,(H,28,30)(H,29,31)/t20-/m0/s1
Definition date:	2017-11-09
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-8-methoxy-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide

C3E

C3E
Name:	(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Formula:	C24 H22 Cl N3 O4
SMILES:	Clc1cc2C[CH](NC(=O)c3ccccc3OCC=CCOc1cc2)C(=O)NC4(CC4)C#N
InChi:	InChI=1S/C24H22ClN3O4/c25-18-13-16-7-8-21(18)32-12-4-3-11-31-20-6-2-1-5-17(20)22(29)27-19(14-16)23(30)28-24(15-26)9-10-24/h1-8,13,19H,9-12,14H2,(H,27,29)(H,28,30)/b4-3+/t19-/m0/s1
Definition date:	2017-11-09
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

C7Q

C7Q
Name:	(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide
Formula:	C25 H26 Cl N3 O3
SMILES:	Clc1cc2C[CH](NC(=O)c3ccccc3CCC=CCOc1cc2)C(=O)NC4(CC4)C=N
InChi:	InChI=1S/C25H26ClN3O3/c26-20-14-17-9-10-22(20)32-13-5-1-2-6-18-7-3-4-8-19(18)23(30)28-21(15-17)24(31)29-25(16-27)11-12-25/h1,3-5,7-10,14,16,21,27H,2,6,11-13,15H2,(H,28,30)(H,29,31)/b5-1+,27-16-/t21-/m0/s1
Definition date:	2017-11-17
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3~{S},14~{E})-19-chloranyl-~{N}-[1-(iminomethyl)cyclopropyl]-5-oxidanylidene-17-oxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6,8,10,14,18(22),19-heptaene-3-carboxamide

C7T

C7T
Name:	(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide
Formula:	C27 H27 Cl N4 O4
SMILES:	Clc1cc2C[CH](NC(=O)c3cc(ccc3OCC=CCOc1cc2)C4CNC4)C(=O)NC5(CC5)C#N
InChi:	InChI=1S/C27H27ClN4O4/c28-21-11-17-3-5-24(21)36-10-2-1-9-35-23-6-4-18(19-14-30-15-19)13-20(23)25(33)31-22(12-17)26(34)32-27(16-29)7-8-27/h1-6,11,13,19,22,30H,7-10,12,14-15H2,(H,31,33)(H,32,34)/b2-1+/t22-/m0/s1
Definition date:	2017-11-17
Last modified:	2018-04-06
Release date:	2018-04-11
Identifier:	(3~{S},14~{E})-8-(azetidin-3-yl)-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide

CJ2

CJ2
Name:	3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide
Formula:	C18 H15 F3 N4 O3
SMILES:	COc1ccc(Cn2nnc(O)c2C(=O)Nc3cccc(c3)C(F)(F)F)cc1
InChi:	InChI=1S/C18H15F3N4O3/c1-28-14-7-5-11(6-8-14)10-25-15(17(27)23-24-25)16(26)22-13-4-2-3-12(9-13)18(19,20)21/h2-9,27H,10H2,1H3,(H,22,26)
Definition date:	2017-11-27
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	3-[(4-methoxyphenyl)methyl]-5-oxidanyl-~{N}-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxamide

CJ7

CJ7
Name:	8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
Formula:	C17 H20 F N5 S
SMILES:	c1c2c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4
InChi:	InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
Definition date:	2017-09-25
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole

FBY

FBY
Name:	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H21 F2 N5 O2
SMILES:	c3(F)cc(Nc1nc2c(cn1)N(C(=O)C(C)N2C)CCCC)cc(c3O)F
InChi:	InChI=1S/C18H21F2N5O2/c1-4-5-6-25-14-9-21-18(23-16(14)24(3)10(2)17(25)27)22-11-7-12(19)15(26)13(20)8-11/h7-10,26H,4-6H2,1-3H3,(H,21,22,23)/t10-/m1/s1
Definition date:	2018-03-22
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(7R)-5-butyl-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one

FCS

FCS
Name:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C21 H23 F2 N5 O2
SMILES:	n1c(nc2c(c1)N(C(C(C)N2CCC(C)C)=O)CC#C)Nc3cc(c(c(c3)F)O)F
InChi:	InChI=1S/C21H23F2N5O2/c1-5-7-28-17-11-24-21(25-14-9-15(22)18(29)16(23)10-14)26-19(17)27(8-6-12(2)3)13(4)20(28)30/h1,9-13,29H,6-8H2,2-4H3,(H,24,25,26)/t13-/m0/s1
Definition date:	2018-03-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(7S)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-8-(3-methylbutyl)-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

E32

E32
Name:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C17 H18 F N5 O
SMILES:	N[CH]1CCN(C1)c2cc3N(C4CC4)C(=O)c5nccn5c3cc2F
InChi:	InChI=1S/C17H18FN5O/c18-12-7-14-15(8-13(12)21-5-3-10(19)9-21)23(11-1-2-11)17(24)16-20-4-6-22(14)16/h4,6-8,10-11H,1-3,5,9,19H2/t10-/m0/s1
Definition date:	2018-02-14
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	7-[(3~{S})-3-azanylpyrrolidin-1-yl]-5-cyclopropyl-8-fluoranyl-imidazo[1,2-a]quinoxalin-4-one

E3E

E3E
Name:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one
Formula:	C18 H13 F N4 O
SMILES:	Fc1cc2n3ccnc3C(=O)N(C4CC4)c2cc1c5ccncc5
InChi:	InChI=1S/C18H13FN4O/c19-14-10-15-16(9-13(14)11-3-5-20-6-4-11)23(12-1-2-12)18(24)17-21-7-8-22(15)17/h3-10,12H,1-2H2
Definition date:	2018-02-15
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-cyclopropyl-8-fluoranyl-7-pyridin-4-yl-imidazo[1,2-a]quinoxalin-4-one

CV4

CV4
Name:	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
Formula:	C18 H16 F3 N5 O2 S
SMILES:	c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3
InChi:	InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)
Definition date:	2017-10-03
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide

CVN

CVN
Name:	4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one
Formula:	C15 H8 F6 N2 O2
SMILES:	FC(F)(F)c1cc(Nc2cccc3ONC(=O)c23)cc(c1)C(F)(F)F
InChi:	InChI=1S/C15H8F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)22-10-2-1-3-11-12(10)13(24)23-25-11/h1-6,22H,(H,23,24)
Definition date:	2017-12-08
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	4-[[3,5-bis(trifluoromethyl)phenyl]amino]-1,2-benzoxazol-3-one

DLH

DLH
Name:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
Formula:	C19 H18 Cl N O3
SMILES:	Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1
InChi:	InChI=1S/C19H18ClNO3/c20-15-7-5-14(6-8-15)13-18(22)21-11-9-19(10-12-21)23-16-3-1-2-4-17(16)24-19/h1-8H,9-13H2
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone

DN5

DN5
Name:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H23 Cl2 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
InChi:	InChI=1S/C22H23Cl2NO3/c1-14(2)20(15-7-8-16(23)17(24)13-15)21(26)25-11-9-22(10-12-25)27-18-5-3-4-6-19(18)28-22/h3-8,13-14,20H,9-12H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNK

DNK
Name:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H25 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
InChi:	InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNZ

DNZ
Name:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H23 Cl N2 O3
SMILES:	C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DO5

DO5
Name:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H22 Cl N O4
SMILES:	C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DOK

DOK
Name:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H24 Cl N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

EUJ

EUJ
Name:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate
Formula:	C25 H49 O19 P3
SMILES:	C1(C(C(C(C(C1O)OP(O)(O)=O)O)OP(O)(O)=O)O)OP(=O)(O)OCC(COC(=O)CCCCCCC)OC(CCCCCCC)=O
InChi:	InChI=1S/C25H49O19P3/c1-3-5-7-9-11-13-18(26)39-15-17(41-19(27)14-12-10-8-6-4-2)16-40-47(37,38)44-25-21(29)23(42-45(31,32)33)20(28)24(22(25)30)43-46(34,35)36/h17,20-25,28-30H,3-16H2,1-2H3,(H,37,38)(H2,31,32,33)(H2,34,35,36)/t17-,20-,21-,22-,23-,24+,25-/m1/s1
Definition date:	2018-02-01
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2R)-3-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,4,6-trihydroxy-3,5-bis(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propane-1,2-diyl dioctanoate

EV7

EV7
Name:	2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid
Formula:	C20 H14 N2 O3
SMILES:	c1cc(cc(C(O)=O)c1Oc2ccc3ccccc3c2)c4cnnc4
InChi:	InChI=1S/C20H14N2O3/c23-20(24)18-10-15(16-11-21-22-12-16)6-8-19(18)25-17-7-5-13-3-1-2-4-14(13)9-17/h1-12H,(H,21,22)(H,23,24)
Definition date:	2018-02-02
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-[(naphthalen-2-yl)oxy]-5-(1H-pyrazol-4-yl)benzoic acid

EWD

EWD
Name:	2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid
Formula:	C16 H12 N2 O3
SMILES:	c1(cc(c(cc1)Oc2ccccc2)C(O)=O)c3cnnc3
InChi:	InChI=1S/C16H12N2O3/c19-16(20)14-8-11(12-9-17-18-10-12)6-7-15(14)21-13-4-2-1-3-5-13/h1-10H,(H,17,18)(H,19,20)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-phenoxy-5-(1H-pyrazol-4-yl)benzoic acid

EWG

EWG
Name:	3-(1H-pyrazol-4-yl)benzoic acid
Formula:	C10 H8 N2 O2
SMILES:	c1(cnnc1)c2cc(C(O)=O)ccc2
InChi:	InChI=1S/C10H8N2O2/c13-10(14)8-3-1-2-7(4-8)9-5-11-12-6-9/h1-6H,(H,11,12)(H,13,14)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	3-(1H-pyrazol-4-yl)benzoic acid

EWJ

EWJ
Name:	5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid
Formula:	C20 H13 F N2 O3
SMILES:	c3cccc4cc(Oc1ccc(cc1C(O)=O)c2cnnc2F)ccc34
InChi:	InChI=1S/C20H13FN2O3/c21-19-17(11-22-23-19)14-6-8-18(16(10-14)20(24)25)26-15-7-5-12-3-1-2-4-13(12)9-15/h1-11H,(H,22,23)(H,24,25)
Definition date:	2018-02-06
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	5-(3-fluoro-1H-pyrazol-4-yl)-2-[(naphthalen-2-yl)oxy]benzoic acid

F0V

F0V
Name:	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium
Formula:	C20 H19 Cl N5
SMILES:	c1(c(Cl)cc(cc1)Nc4[n+]3c(nc(Cc2ccccc2)n3)nc(C)c4)C
InChi:	InChI=1S/C20H18ClN5/c1-13-8-9-16(12-17(13)21)23-19-10-14(2)22-20-24-18(25-26(19)20)11-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H,22,23,24,25)/p+1
Definition date:	2018-02-23
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-benzyl-7-[(3-chloro-4-methylphenyl)amino]-5-methyl-3H-[1,2,4]triazolo[1,5-a]pyrimidin-8-ium

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