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9MH

9MH
Name:	2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide
Formula:	C18 H14 F N3 O3
SMILES:	NCC(=O)Nc1ccc2ccc(nc2c1)C(=O)c3ccc(F)c(O)c3
InChi:	InChI=1S/C18H14FN3O3/c19-13-5-2-11(7-16(13)23)18(25)14-6-3-10-1-4-12(8-15(10)22-14)21-17(24)9-20/h1-8,23H,9,20H2,(H,21,24)
Definition date:	2017-06-08
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-azanyl-~{N}-[2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinolin-7-yl]ethanamide

9MK

9MK
Name:	(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone
Formula:	C17 H12 F N O2
SMILES:	Cc1ccc2nc(ccc2c1)C(=O)c3ccc(F)c(O)c3
InChi:	InChI=1S/C17H12FNO2/c1-10-2-6-14-11(8-10)4-7-15(19-14)17(21)12-3-5-13(18)16(20)9-12/h2-9,20H,1H3
Definition date:	2017-06-08
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(4-fluoranyl-3-oxidanyl-phenyl)-(6-methylquinolin-2-yl)methanone

9N2

9N2
Name:	2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile
Formula:	C17 H9 F N2 O2
SMILES:	Oc1cc(ccc1F)C(=O)c2ccc3ccc(cc3n2)C#N
InChi:	InChI=1S/C17H9FN2O2/c18-13-5-3-12(8-16(13)21)17(22)14-6-4-11-2-1-10(9-19)7-15(11)20-14/h1-8,21H
Definition date:	2017-06-08
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-(4-fluoranyl-3-oxidanyl-phenyl)carbonylquinoline-7-carbonitrile

N05

N05
Name:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
Formula:	C25 H30 F N5 O3
SMILES:	CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid

7K7

7K7
Name:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
Formula:	C15 H20 N3 O2 S
SMILES:	C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1
Definition date:	2016-11-03
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

7KB

7KB
Name:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
Formula:	C15 H19 N3 O2 S
SMILES:	Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3
Definition date:	2016-11-04
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline

8H6

8H6
Name:	S-[2-[3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2R)-2-methyl-3-oxidanylidene-pentanethioate
Formula:	C17 H30 N2 O6 S
SMILES:	CCC(=O)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO
InChi:	InChI=1S/C17H30N2O6S/c1-5-12(21)11(2)16(25)26-9-8-18-13(22)6-7-19-15(24)14(23)17(3,4)10-20/h11,14,20,23H,5-10H2,1-4H3,(H,18,22)(H,19,24)/t11-,14+/m1/s1
Definition date:	2017-07-07
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoylamino]ethyl] (2~{R})-2-methyl-3-oxidanylidene-pentanethioate

8JL

8JL
Name:	4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
Formula:	C18 H14 F N O5 S
SMILES:	COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cc(ccc3F)C(O)=O
InChi:	InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-15-10-11(18(21)22)6-7-14(15)19/h2-10,20H,1H3,(H,21,22)
Definition date:	2017-07-19
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	4-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid

8JO

8JO
Name:	2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
Formula:	C18 H14 F N O5 S
SMILES:	COc1ccc(c2ccccc12)[S](=O)(=O)Nc3ccc(F)c(c3)C(O)=O
InChi:	InChI=1S/C18H14FNO5S/c1-25-16-8-9-17(13-5-3-2-4-12(13)16)26(23,24)20-11-6-7-15(19)14(10-11)18(21)22/h2-10,20H,1H3,(H,21,22)
Definition date:	2017-07-19
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-fluoranyl-5-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid

8JR

8JR
Name:	2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid
Formula:	C18 H14 F N O5 S
SMILES:	COc1ccc(c2ccccc12)[S](=O)(=O)Nc3cccc(C(O)=O)c3F
InChi:	InChI=1S/C18H14FNO5S/c1-25-15-9-10-16(12-6-3-2-5-11(12)15)26(23,24)20-14-8-4-7-13(17(14)19)18(21)22/h2-10,20H,1H3,(H,21,22)
Definition date:	2017-07-20
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-fluoranyl-3-[(4-methoxynaphthalen-1-yl)sulfonylamino]benzoic acid

8JX

8JX
Name:	5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid
Formula:	C16 H19 N O5 S
SMILES:	COc1ccc(c2ccccc12)[S](=O)(=O)NCCCCC(O)=O
InChi:	InChI=1S/C16H19NO5S/c1-22-14-9-10-15(13-7-3-2-6-12(13)14)23(20,21)17-11-5-4-8-16(18)19/h2-3,6-7,9-10,17H,4-5,8,11H2,1H3,(H,18,19)
Definition date:	2017-07-20
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-[(4-methoxynaphthalen-1-yl)sulfonylamino]pentanoic acid

8K0

8K0
Name:	5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid
Formula:	C15 H16 Br N O4 S
SMILES:	OC(=O)CCCCN[S](=O)(=O)c1ccc(Br)c2ccccc12
InChi:	InChI=1S/C15H16BrNO4S/c16-13-8-9-14(12-6-2-1-5-11(12)13)22(20,21)17-10-4-3-7-15(18)19/h1-2,5-6,8-9,17H,3-4,7,10H2,(H,18,19)
Definition date:	2017-07-20
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-[(4-bromanylnaphthalen-1-yl)sulfonylamino]pentanoic acid

9TD

9TD
Name:	1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1cnc(c(c1C=[NH+][C-](C(O)=O)CC2c3c(NC2=O)cccc3)O)C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/t13-/m1/s1
Definition date:	2017-06-07
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide

9VG

9VG
Name:	methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate
Formula:	C29 H19 N O7
SMILES:	COC(=O)[C@H]=C(C)C21C3Nc6c(C1(O2)C(C#CC=CC#C3)O)cc(c4c6C(c5c(C4=O)cccc5)=O)O
InChi:	InChI=1S/C29H19NO7/c1-15(13-22(33)36-2)28-20-11-5-3-4-6-12-21(32)29(28,37-28)18-14-19(31)23-24(25(18)30-20)27(35)17-10-8-7-9-16(17)26(23)34/h3-4,7-10,13-14,20-21,30-32H,1-2H3/b4-3-,15-13+/t20-,21+,28-,29-/m0/s1
Definition date:	2017-06-14
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	methyl (2E)-3-[(1aS,11S,11aS,14Z,18R)-3,18-dihydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]but-2-enoate

9A3

9A3
Name:	(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one
Formula:	C27 H20 F3 N3 O4
SMILES:	c5(CC=2C1=NC(C(N1C=C(N=2)c3ccc(cc3)O)=O)(OO)Cc4ccc(cc4)C(F)(F)F)ccccc5
InChi:	InChI=1S/C27H20F3N3O4/c28-27(29,30)20-10-6-18(7-11-20)15-26(37-36)25(35)33-16-23(19-8-12-21(34)13-9-19)31-22(24(33)32-26)14-17-4-2-1-3-5-17/h1-13,16,34,36H,14-15H2/t26-/m0/s1
Definition date:	2018-02-09
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2S)-8-benzyl-2-hydroperoxy-6-(4-hydroxyphenyl)-2-{[4-(trifluoromethyl)phenyl]methyl}imidazo[1,2-a]pyrazin-3(2H)-one

RD0

RD0
Name:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C28 H38 N4 S
SMILES:	C1CCCCC1(c5sc(c2cc3c(cc2)n(cc3)CCC4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C28H38N4S/c1-2-12-28(13-3-1,32-16-4-5-17-32)26-21-30-27(33-26)24-6-7-25-23(20-24)11-19-31(25)18-10-22-8-14-29-15-9-22/h6-7,11,19-22,29H,1-5,8-10,12-18H2
Definition date:	2017-12-13
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperidin-4-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

RD7

RD7
Name:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole
Formula:	C27 H37 N5 S
SMILES:	C1CCCCC1(c5sc(c3cc2ccn(c2cc3)CCN4CCNCC4)nc5)N6CCCC6
InChi:	InChI=1S/C27H37N5S/c1-2-9-27(10-3-1,32-13-4-5-14-32)25-21-29-26(33-25)23-6-7-24-22(20-23)8-15-31(24)19-18-30-16-11-28-12-17-30/h6-8,15,20-21,28H,1-5,9-14,16-19H2
Definition date:	2017-12-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	1-[2-(piperazin-1-yl)ethyl]-5-{5-[1-(pyrrolidin-1-yl)cyclohexyl]-1,3-thiazol-2-yl}-1H-indole

3NQ

3NQ
Name:	6-oxime-17-(3-pyridyl)-androst-16-en-3-ol
Formula:	C24 H32 N2 O2
SMILES:	ON=C3/CC5C2C(C(c1cccnc1)=CC2)(C)CCC5C4(C)CCC(O)CC34
InChi:	InChI=1S/C24H32N2O2/c1-23-10-8-20-17(19(23)6-5-18(23)15-4-3-11-25-14-15)13-22(26-28)21-12-16(27)7-9-24(20,21)2/h3-5,11,14,16-17,19-21,27-28H,6-10,12-13H2,1-2H3/b26-22+/t16-,17-,19-,20-,21+,23+,24+/m0/s1
Definition date:	2014-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(3alpha,5alpha,6E,8alpha)-6-(hydroxyimino)-17-(pyridin-3-yl)androst-16-en-3-ol

3NR

3NR
Name:	6-cyano-17-(3-pyridyl)-androst-5,16-dien-3-ol
Formula:	C25 H30 N2 O
SMILES:	N#CC4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
InChi:	InChI=1S/C25H30N2O/c1-24-10-8-22-19(21(24)6-5-20(24)16-4-3-11-27-15-16)12-17(14-26)23-13-18(28)7-9-25(22,23)2/h3-5,11,15,18-19,21-22,28H,6-10,12-13H2,1-2H3/t18-,19-,21-,22-,24+,25+/m0/s1
Definition date:	2014-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carbonitrile

3NX

3NX
Name:	3-hydroxy-17-(3-pyridyl)-androst-5,16-dien-6-amide
Formula:	C25 H32 N2 O2
SMILES:	O=C(N)C4=C1CC(O)CCC1(C)C5CCC3(C(c2cccnc2)=CCC3C5C4)C
InChi:	InChI=1S/C25H32N2O2/c1-24-10-8-21-17(20(24)6-5-19(24)15-4-3-11-27-14-15)13-18(23(26)29)22-12-16(28)7-9-25(21,22)2/h3-5,11,14,16-17,20-21,28H,6-10,12-13H2,1-2H3,(H2,26,29)/t16-,17-,20-,21-,24+,25+/m0/s1
Definition date:	2014-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(3alpha,8alpha)-3-hydroxy-17-(pyridin-3-yl)androsta-5,16-diene-6-carboxamide

CNZ

CNZ
Name:	L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
Formula:	C24 H28 N3 O7 S
SMILES:	[NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1
Definition date:	2017-12-01
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium

CU5

CU5
Name:	S-Dihydrowogonin
Formula:	C16 H14 O5
SMILES:	COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3
InChi:	InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{S})-8-methoxy-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one

CUH

CUH
Name:	2,3,4-Trihydroxybenzophenone
Formula:	C13 H10 O4
SMILES:	Oc1ccc(c(O)c1O)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	phenyl-[2,3,4-tris(oxidanyl)phenyl]methanone

CUQ

CUQ
Name:	[3,4-bis(oxidanyl)phenyl]-phenyl-methanone
Formula:	C13 H10 O3
SMILES:	Oc1ccc(cc1O)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[3,4-bis(oxidanyl)phenyl]-phenyl-methanone

CUT

CUT
Name:	[2,4-bis(oxidanyl)phenyl]-phenyl-methanone
Formula:	C13 H10 O3
SMILES:	Oc1ccc(c(O)c1)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[2,4-bis(oxidanyl)phenyl]-phenyl-methanone

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