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8QL

8QL
Name:	(3S,6S,8S,9S,10R,13S,14R)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol
Formula:	C19 H30 O2
SMILES:	C[C]12CCC[CH]1[CH]3C[CH](O)C4=C[CH](O)CC[C]4(C)[CH]3CC2
InChi:	InChI=1S/C19H30O2/c1-18-7-3-4-14(18)13-11-17(21)16-10-12(20)5-9-19(16,2)15(13)6-8-18/h10,12-15,17,20-21H,3-9,11H2,1-2H3/t12-,13-,14+,15-,17-,18-,19+/m0/s1
Definition date:	2017-08-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	(3~{S},6~{S},8~{S},9~{S},10~{R},13~{S},14~{R})-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1~{H}-cyclopenta[a]phenanthrene-3,6-diol

8VR

8VR
Name:	(2R,4aR,6R,7R,8R,8aR)-2-methyl-6,7,8-tris(oxidanyl)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid
Formula:	C9 H14 O8
SMILES:	C[C]1(OC[CH]2O[CH](O)[CH](O)[CH](O)[CH]2O1)C(O)=O
InChi:	InChI=1S/C9H14O8/c1-9(8(13)14)15-2-3-6(17-9)4(10)5(11)7(12)16-3/h3-7,10-12H,2H2,1H3,(H,13,14)/t3-,4-,5-,6+,7-,9-/m1/s1
Definition date:	2017-10-05
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	(2~{R},4~{a}~{R},6~{R},7~{R},8~{R},8~{a}~{R})-2-methyl-6,7,8-tris(oxidanyl)-4,4~{a},6,7,8,8~{a}-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylic acid

E2T

E2T
Name:	~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:	C26 H24 N2 O6
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(C)C4=O)C(C)=O
InChi:	InChI=1S/C26H24N2O6/c1-5-32-22-9-8-17(15(2)29)14-21(22)18-11-19(24-16(3)34-28(4)26(24)31)13-20(12-18)27-25(30)23-7-6-10-33-23/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:	2018-02-14
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(2,5-dimethyl-3-oxidanylidene-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

E2W

E2W
Name:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol
Formula:	C23 H27 Cl N4 O2
SMILES:	ONCc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:	InChI=1S/C23H27ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13,26,29-30H,1-7,12,14H2,(H,25,28)
Definition date:	2018-02-14
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(oxidanylamino)methyl]pyridin-3-ol

E3B

E3B
Name:	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone
Formula:	C21 H23 F2 N O2
SMILES:	CCOc1ccc(cc1c2cccc(c2)N3CCCC(F)(F)C3)C(C)=O
InChi:	InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
Definition date:	2018-02-15
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	1-[3-[3-[3,3-bis(fluoranyl)piperidin-1-yl]phenyl]-4-ethoxy-phenyl]ethanone

E3H

E3H
Name:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide
Formula:	C27 H26 N2 O6
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)C4=C(C)ON(CC)C4=O)C(C)=O
InChi:	InChI=1S/C27H26N2O6/c1-5-29-27(32)25(17(4)35-29)20-12-19(13-21(14-20)28-26(31)24-8-7-11-34-24)22-15-18(16(3)30)9-10-23(22)33-6-2/h7-15H,5-6H2,1-4H3,(H,28,31)
Definition date:	2018-02-15
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(5-ethanoyl-2-ethoxy-phenyl)-5-(2-ethyl-5-methyl-3-oxidanylidene-1,2-oxazol-4-yl)phenyl]furan-2-carboxamide

E3T

E3T
Name:	~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide
Formula:	C26 H24 N2 O5
SMILES:	CCOc1ccc(cc1c2cc(NC(=O)c3occc3)cc(c2)c4c(C)onc4C)C(C)=O
InChi:	InChI=1S/C26H24N2O5/c1-5-31-23-9-8-18(16(3)29)14-22(23)19-11-20(25-15(2)28-33-17(25)4)13-21(12-19)27-26(30)24-7-6-10-32-24/h6-14H,5H2,1-4H3,(H,27,30)
Definition date:	2018-02-16
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-(5-ethanoyl-2-ethoxy-phenyl)phenyl]furan-2-carboxamide

FJT

FJT
Name:	~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide
Formula:	C18 H13 Cl F N3 O4
SMILES:	Fc1ccc(Cc2oc(nn2)C(=O)NCc3ccc4OCOc4c3)c(Cl)c1
InChi:	InChI=1S/C18H13ClFN3O4/c19-13-7-12(20)3-2-11(13)6-16-22-23-18(27-16)17(24)21-8-10-1-4-14-15(5-10)26-9-25-14/h1-5,7H,6,8-9H2,(H,21,24)
Definition date:	2018-07-13
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	~{N}-(1,3-benzodioxol-5-ylmethyl)-5-[(2-chloranyl-4-fluoranyl-phenyl)methyl]-1,3,4-oxadiazole-2-carboxamide

FND

FND
Name:	11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C34 H44 N8 O3
SMILES:	c3(C(N1CCC(CC1)N2CCN(CC2)C)=O)ccc(c(c3)OC)Nc6ncc5N(C(=O)c4c(cccc4)N(C(CC)C)c5n6)C
InChi:	InChI=1S/C34H44N8O3/c1-6-23(2)42-28-10-8-7-9-26(28)33(44)39(4)29-22-35-34(37-31(29)42)36-27-12-11-24(21-30(27)45-5)32(43)41-15-13-25(14-16-41)40-19-17-38(3)18-20-40/h7-12,21-23,25H,6,13-20H2,1-5H3,(H,35,36,37)/t23-/m0/s1
Definition date:	2018-04-10
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	11-[(2S)-butan-2-yl]-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

HB7

HB7
Name:	N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide
Formula:	C26 H28 N4 O4
SMILES:	c1c(ccc(c1)N(C)C)C(=O)N(Cc2ccc(C(NO)=O)cc2)CC(=O)NCc3ccccc3
InChi:	InChI=1S/C26H28N4O4/c1-29(2)23-14-12-22(13-15-23)26(33)30(17-20-8-10-21(11-9-20)25(32)28-34)18-24(31)27-16-19-6-4-3-5-7-19/h3-15,34H,16-18H2,1-2H3,(H,27,31)(H,28,32)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	N-[2-(benzylamino)-2-oxoethyl]-4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}benzamide

HBG

HBG
Name:	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide
Formula:	C25 H31 N3 O4
SMILES:	Cc1cc(cc(c1)C)C(=O)N(CC(=O)NC2CCCCC2)Cc3ccc(C(NO)=O)cc3
InChi:	InChI=1S/C25H31N3O4/c1-17-12-18(2)14-21(13-17)25(31)28(16-23(29)26-22-6-4-3-5-7-22)15-19-8-10-20(11-9-19)24(30)27-32/h8-14,22,32H,3-7,15-16H2,1-2H3,(H,26,29)(H,27,30)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	N-[2-(cyclohexylamino)-2-oxoethyl]-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-3,5-dimethylbenzamide

HBJ

HBJ
Name:	4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide
Formula:	C26 H28 N4 O4
SMILES:	C(c1ccc(cc1)CN(CC(Nc2ccc(C)cc2)=O)C(c3ccc(cc3)N(C)C)=O)(NO)=O
InChi:	InChI=1S/C26H28N4O4/c1-18-4-12-22(13-5-18)27-24(31)17-30(16-19-6-8-20(9-7-19)25(32)28-34)26(33)21-10-14-23(15-11-21)29(2)3/h4-15,34H,16-17H2,1-3H3,(H,27,31)(H,28,32)
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	4-(dimethylamino)-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-N-{2-[(4-methylphenyl)amino]-2-oxoethyl}benzamide

HCJ

HCJ
Name:	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one
Formula:	C20 H15 F3 N2 O3
SMILES:	C2N1C=CC(N=C1OC2COc3ccc(cc3)c4cc(ccc4)C(F)(F)F)=O
InChi:	InChI=1S/C20H15F3N2O3/c21-20(22,23)15-3-1-2-14(10-15)13-4-6-16(7-5-13)27-12-17-11-25-9-8-18(26)24-19(25)28-17/h1-10,17H,11-12H2/t17-/m0/s1
Definition date:	2018-06-25
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	(2S)-2-({[3'-(trifluoromethyl)[1,1'-biphenyl]-4-yl]oxy}methyl)-2,3-dihydro-7H-[1,3]oxazolo[3,2-a]pyrimidin-7-one

LCI

LCI
Name:	[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium
Formula:	C18 H26 F N6
SMILES:	Cn1ncc(c1CC2CC2)c3nc(N[CH]4CC[CH]([NH3+])CC4)ncc3F
InChi:	InChI=1S/C18H25FN6/c1-25-16(8-11-2-3-11)14(9-22-25)17-15(19)10-21-18(24-17)23-13-6-4-12(20)5-7-13/h9-13H,2-8,20H2,1H3,(H,21,23,24)/p+1/t12-,13-
Definition date:	2018-07-04
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	[4-[[4-[5-(cyclopropylmethyl)-1-methyl-pyrazol-4-yl]-5-fluoranyl-pyrimidin-2-yl]amino]cyclohexyl]azanium

DQ5

DQ5
Name:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol
Formula:	C23 H26 N4 O2
SMILES:	ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccccc24)ccc1O
InChi:	InChI=1S/C23H26N4O2/c28-22-13-12-16(26-21(22)15-25-29)7-5-6-14-24-23-17-8-1-3-10-19(17)27-20-11-4-2-9-18(20)23/h1,3,8,10,12-13,15,28-29H,2,4-7,9,11,14H2,(H,24,27)/b25-15+
Definition date:	2018-01-26
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	2-[(~{E})-hydroxyiminomethyl]-6-[4-(1,2,3,4-tetrahydroacridin-9-ylamino)butyl]pyridin-3-ol

JDS

JDS
Name:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
Formula:	C23 H25 Cl N4 O2
SMILES:	ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)ccc1O
InChi:	InChI=1S/C23H25ClN4O2/c24-15-8-10-20-18(13-15)23(17-6-1-2-7-19(17)28-20)25-12-4-3-5-16-9-11-22(29)21(27-16)14-26-30/h8-11,13-14,29-30H,1-7,12H2,(H,25,28)/b26-14-
Definition date:	2018-03-28
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol

72R

72R
Name:	5-fluoranyl-1~{H}-indole-2,3-dione
Formula:	C8 H4 F N O2
SMILES:	Fc1ccc2NC(=O)C(=O)c2c1
InChi:	InChI=1S/C8H4FNO2/c9-4-1-2-6-5(3-4)7(11)8(12)10-6/h1-3H,(H,10,11,12)
Definition date:	2016-08-18
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	5-fluoranyl-1~{H}-indole-2,3-dione

72S

72S
Name:	7-methyl-1~{H}-indole-2,3-dione
Formula:	C9 H7 N O2
SMILES:	Cc1cccc2C(=O)C(=O)Nc12
InChi:	InChI=1S/C9H7NO2/c1-5-3-2-4-6-7(5)10-9(12)8(6)11/h2-4H,1H3,(H,10,11,12)
Definition date:	2016-08-18
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	7-methyl-1~{H}-indole-2,3-dione

72T

72T
Name:	7-(trifluoromethyl)-1~{H}-indole-2,3-dione
Formula:	C9 H4 F3 N O2
SMILES:	FC(F)(F)c1cccc2C(=O)C(=O)Nc12
InChi:	InChI=1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
Definition date:	2016-08-18
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	7-(trifluoromethyl)-1~{H}-indole-2,3-dione

72U

72U
Name:	methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate
Formula:	C10 H7 N O4
SMILES:	COC(=O)c1cccc2C(=O)C(=O)Nc12
InChi:	InChI=1S/C10H7NO4/c1-15-10(14)6-4-2-3-5-7(6)11-9(13)8(5)12/h2-4H,1H3,(H,11,12,13)
Definition date:	2016-08-18
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	methyl 2,3-bis(oxidanylidene)-1~{H}-indole-7-carboxylate

73D

73D
Name:	1-ethylindole-2,3-dione
Formula:	C10 H9 N O2
SMILES:	CCN1C(=O)C(=O)c2ccccc12
InChi:	InChI=1S/C10H9NO2/c1-2-11-8-6-4-3-5-7(8)9(12)10(11)13/h3-6H,2H2,1H3
Definition date:	2016-08-19
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	1-ethylindole-2,3-dione

73G

73G
Name:	butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate
Formula:	C14 H15 N O4
SMILES:	CCCCOC(=O)CN1C(=O)C(=O)c2ccccc12
InChi:	InChI=1S/C14H15NO4/c1-2-3-8-19-12(16)9-15-11-7-5-4-6-10(11)13(17)14(15)18/h4-7H,2-3,8-9H2,1H3
Definition date:	2016-08-19
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	butyl 2-[2,3-bis(oxidanylidene)indol-1-yl]ethanoate

73H

73H
Name:	5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione
Formula:	C16 H12 F N O2
SMILES:	Fc1ccc2N(CCc3ccccc3)C(=O)C(=O)c2c1
InChi:	InChI=1S/C16H12FNO2/c17-12-6-7-14-13(10-12)15(19)16(20)18(14)9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2
Definition date:	2016-08-19
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	5-fluoranyl-1-(2-phenylethyl)indole-2,3-dione

7DQ

7DQ
Name:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile
Formula:	C20 H23 N5 O
SMILES:	c3(ccc(N2CCN(C(Cc1ccc(cc1)C(C)C)=O)CC2)nn3)C#N
InChi:	InChI=1S/C20H23N5O/c1-15(2)17-5-3-16(4-6-17)13-20(26)25-11-9-24(10-12-25)19-8-7-18(14-21)22-23-19/h3-8,15H,9-13H2,1-2H3
Definition date:	2016-10-11
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	6-(4-{[4-(propan-2-yl)phenyl]acetyl}piperazin-1-yl)pyridazine-3-carbonitrile

EX1

EX1
Name:	2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
Formula:	C33 H42 N8 O3
SMILES:	C1(CCN(CC1)C(=O)c2ccc(c(OC)c2)Nc5nc3c(N(C(=O)c4c(N3C(C)C)cccc4)C)cn5)N6CCN(CC6)C
InChi:	InChI=1S/C33H42N8O3/c1-22(2)41-27-9-7-6-8-25(27)32(43)38(4)28-21-34-33(36-30(28)41)35-26-11-10-23(20-29(26)44-5)31(42)40-14-12-24(13-15-40)39-18-16-37(3)17-19-39/h6-11,20-22,24H,12-19H2,1-5H3,(H,34,35,36)
Definition date:	2018-02-08
Last modified:	2018-08-24
Release date:	2018-08-29
Identifier:	2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

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