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948

948
Name:	(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula:	C7 H13 N O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
InChi:	InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3+,4+,5+,6-,7-/m0/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(1~{R},2~{S},3~{S},4~{R},5~{R},6~{R})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

94B

94B
Name:	(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol
Formula:	C7 H13 N O4
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2N[CH]12
InChi:	InChI=1S/C7H13NO4/c9-1-2-3-4(8-3)6(11)7(12)5(2)10/h2-12H,1H2/t2-,3-,4-,5+,6-,7-/m0/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(1~{S},2~{S},3~{S},4~{R},5~{R},6~{S})-5-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3,4-triol

94E

94E
Name:	(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
Formula:	C7 H12 O8 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12
InChi:	InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6+,7-/m1/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(3~{a}~{R},4~{R},5~{S},6~{R},7~{R},7~{a}~{S})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

9FQ

9FQ
Name:	(3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol
Formula:	C7 H12 O8 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH]2O[S](=O)(=O)O[CH]12
InChi:	InChI=1S/C7H12O8S/c8-1-2-3(9)4(10)5(11)7-6(2)14-16(12,13)15-7/h2-11H,1H2/t2-,3-,4+,5-,6-,7+/m1/s1
Definition date:	2017-05-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(3~{a}~{S},4~{R},5~{S},6~{R},7~{R},7~{a}~{R})-7-(hydroxymethyl)-2,2-bis(oxidanylidene)-3~{a},4,5,6,7,7~{a}-hexahydrobenzo[d][1,3,2]dioxathiole-4,5,6-triol

6SD

6SD
Name:	3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine
Formula:	C10 H11 N3 O
SMILES:	COc1ccc(cc1)c2cc(N)[nH]n2
InChi:	InChI=1S/C10H11N3O/c1-14-8-4-2-7(3-5-8)9-6-10(11)13-12-9/h2-6H,1H3,(H3,11,12,13)
Definition date:	2016-06-14
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-(4-methoxyphenyl)-1~{H}-pyrazol-5-amine

6SF

6SF
Name:	2-[3,4-bis(chloranyl)phenoxy]ethanamine
Formula:	C8 H9 Cl2 N O
SMILES:	NCCOc1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C8H9Cl2NO/c9-7-2-1-6(5-8(7)10)12-4-3-11/h1-2,5H,3-4,11H2
Definition date:	2016-06-14
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2-[3,4-bis(chloranyl)phenoxy]ethanamine

6SL

6SL
Name:	2-pyridin-3-yl-1~{H}-benzimidazole
Formula:	C12 H9 N3
SMILES:	[nH]1c2ccccc2nc1c3cccnc3
InChi:	InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-12(15-11)9-4-3-7-13-8-9/h1-8H,(H,14,15)
Definition date:	2016-06-15
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2-pyridin-3-yl-1~{H}-benzimidazole

6SN

6SN
Name:	5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine
Formula:	C9 H7 Cl2 N3
SMILES:	Nc1cc([nH]n1)c2ccc(Cl)c(Cl)c2
InChi:	InChI=1S/C9H7Cl2N3/c10-6-2-1-5(3-7(6)11)8-4-9(12)14-13-8/h1-4H,(H3,12,13,14)
Definition date:	2016-06-15
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	5-(3,4-dichlorophenyl)-1~{H}-pyrazol-3-amine

6SO

6SO
Name:	2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine
Formula:	C10 H11 Cl N2
SMILES:	NCCc1c[nH]c2ccc(Cl)cc12
InChi:	InChI=1S/C10H11ClN2/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6,13H,3-4,12H2
Definition date:	2016-06-15
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2-(5-chloranyl-1~{H}-indol-3-yl)ethanamine

VHT

VHT
Name:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
Formula:	C19 H16 F2 N4 O5
SMILES:	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3ncccc13
InChi:	InChI=1S/C19H16F2N4O5/c1-30-14(26)9-23-16-12-3-2-6-22-17(12)25(29)19(28)15(16)18(27)24-8-10-4-5-11(20)7-13(10)21/h2-7,23,29H,8-9H2,1H3,(H,24,27)
Definition date:	2016-12-09
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

ZI6

ZI6
Name:	3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide
Formula:	C18 H10 Br F5 N2 O3
SMILES:	NC(=O)c1c(F)ccc(OCc2oc(Br)c(n2)c3ccc(cc3)C(F)(F)F)c1F
InChi:	InChI=1S/C18H10BrF5N2O3/c19-16-15(8-1-3-9(4-2-8)18(22,23)24)26-12(29-16)7-28-11-6-5-10(20)13(14(11)21)17(25)27/h1-6H,7H2,(H2,25,27)
Definition date:	2017-04-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	3-[[5-bromanyl-4-[4-(trifluoromethyl)phenyl]-1,3-oxazol-2-yl]methoxy]-2,6-bis(fluoranyl)benzamide

ZI7

ZI7
Name:	2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide
Formula:	C15 H8 F5 N3 O2 S
SMILES:	NC(=O)c1c(F)ccc(OCc2sc3ncc(cc3n2)C(F)(F)F)c1F
InChi:	InChI=1S/C15H8F5N3O2S/c16-7-1-2-9(12(17)11(7)13(21)24)25-5-10-23-8-3-6(15(18,19)20)4-22-14(8)26-10/h1-4H,5H2,(H2,21,24)
Definition date:	2017-04-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	2,6-bis(fluoranyl)-3-[[6-(trifluoromethyl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methoxy]benzamide

XZ4

XZ4
Name:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate
Formula:	C20 H18 F2 N4 O6
SMILES:	COC(=O)CNC1=C(C(=O)NCc2ccc(F)cc2F)C(=O)N(O)c3nc(OC)ccc13
InChi:	InChI=1S/C20H18F2N4O6/c1-31-14-6-5-12-17(23-9-15(27)32-2)16(20(29)26(30)18(12)25-14)19(28)24-8-10-3-4-11(21)7-13(10)22/h3-7,23,30H,8-9H2,1-2H3,(H,24,28)
Definition date:	2017-04-11
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	methyl 2-[[3-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-7-methoxy-1-oxidanyl-2-oxidanylidene-1,8-naphthyridin-4-yl]amino]ethanoate

73Z

73Z
Name:	2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide
Formula:	C24 H29 N3 O3
SMILES:	Cc1cn(c2CC(C)(C)CC(=O)c12)c3ccc(C(N)=O)c(NC4CCC(=O)CC4)c3
InChi:	InChI=1S/C24H29N3O3/c1-14-13-27(20-11-24(2,3)12-21(29)22(14)20)16-6-9-18(23(25)30)19(10-16)26-15-4-7-17(28)8-5-15/h6,9-10,13,15,26H,4-5,7-8,11-12H2,1-3H3,(H2,25,30)
Definition date:	2016-08-22
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	2-[(4-oxidanylidenecyclohexyl)amino]-4-(3,6,6-trimethyl-4-oxidanylidene-5,7-dihydroindol-1-yl)benzamide

1VQ

1VQ
Name:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate
Formula:	C6 H10 N4 O5 S
SMILES:	[O-][N+](=O)c1cnc(n1CCOS(=O)(=O)N)C
InChi:	InChI=1S/C6H10N4O5S/c1-5-8-4-6(10(11)12)9(5)2-3-15-16(7,13)14/h4H,2-3H2,1H3,(H2,7,13,14)
Definition date:	2013-06-21
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl sulfamate

7LL

7LL
Name:	2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide
Formula:	C18 H14 N2 O3
SMILES:	c3(C(=O)NN=[C@H]c1c(O)ccc2c1cccc2)ccccc3O
InChi:	InChI=1S/C18H14N2O3/c21-16-8-4-3-7-14(16)18(23)20-19-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,21-22H,(H,20,23)/b19-11-
Definition date:	2016-11-11
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	2-hydroxy-N'-[(Z)-(2-hydroxynaphthalen-1-yl)methylidene]benzohydrazide

9YG

9YG
Name:	1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C18 H20 N6
SMILES:	c1(ncnc2c1c(nn2C(C)(C)C)Cc4c3c(cccc3)nc4)N
InChi:	InChI=1S/C18H20N6/c1-18(2,3)24-17-15(16(19)21-10-22-17)14(23-24)8-11-9-20-13-7-5-4-6-12(11)13/h4-7,9-10,20H,8H2,1-3H3,(H2,19,21,22)
Definition date:	2017-06-26
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

9YJ

9YJ
Name:	1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C15 H16 Cl N5 S
SMILES:	c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
InChi:	InChI=1S/C15H16ClN5S/c1-15(2,3)21-13-11(12(17)18-8-19-13)14(20-21)22-10-6-4-5-9(16)7-10/h4-8H,1-3H3,(H2,17,18,19)
Definition date:	2017-06-26
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

9ZM

9ZM
Name:	methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
Formula:	C31 H26 Cl F N10 O4
SMILES:	n6cn(c1c(cc(Cl)cc1)[C@H]=[C@H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(CCc5nc(C4)ccc5F)=O)=O)nn6
InChi:	InChI=1S/C31H26ClFN10O4/c1-47-31(46)37-20-4-6-21-24(13-20)38-29(45)11-8-23-22(33)7-5-19(36-23)14-25(30-34-15-26(21)40-30)39-28(44)10-2-17-12-18(32)3-9-27(17)43-16-35-41-42-43/h2-7,9-10,12-13,15-16,25H,8,11,14H2,1H3,(H,34,40)(H,37,46)(H,38,45)(H,39,44)/b10-2+/t25-/m0/s1
Definition date:	2017-06-29
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate

9ZV

9ZV
Name:	3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
Formula:	C20 H16 N4 O3
SMILES:	C(c1ccccc1)C3=NN4C(CCC(=O)O)=Nc2ccccc2C4=NC3=O
InChi:	InChI=1S/C20H16N4O3/c25-18(26)11-10-17-21-15-9-5-4-8-14(15)19-22-20(27)16(23-24(17)19)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,25,26)
Definition date:	2017-06-30
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid

A0S

A0S
Name:	(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
Formula:	C21 H16 Br F N2 O3
SMILES:	c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
InChi:	InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1
Definition date:	2017-07-05
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

A4M

A4M
Name:	[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone
Formula:	C26 H38 N10 O
SMILES:	c21c(nc(nc1n(cn2)C6CN(C(c5cc(CN4CCN(C3CCCCCC3)CC4)n(C)n5)=O)C6)C)N
InChi:	InChI=1S/C26H38N10O/c1-18-29-24(27)23-25(30-18)36(17-28-23)21-15-35(16-21)26(37)22-13-20(32(2)31-22)14-33-9-11-34(12-10-33)19-7-5-3-4-6-8-19/h13,17,19,21H,3-12,14-16H2,1-2H3,(H2,27,29,30)
Definition date:	2017-07-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	[3-(6-amino-2-methyl-9H-purin-9-yl)azetidin-1-yl]{5-[(4-cycloheptylpiperazin-1-yl)methyl]-1-methyl-1H-pyrazol-3-yl}methanone

OUY

OUY
Name:	methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate
Formula:	C20 H18 F2 N4 O5
SMILES:	COC(=O)CCc1cnc2N(O)C(=O)C(=C(N)c2c1)C(=O)NCc3ccc(F)cc3F
InChi:	InChI=1S/C20H18F2N4O5/c1-31-15(27)5-2-10-6-13-17(23)16(20(29)26(30)18(13)24-8-10)19(28)25-9-11-3-4-12(21)7-14(11)22/h3-4,6-8,30H,2,5,9,23H2,1H3,(H,25,28)
Definition date:	2016-12-09
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	methyl 3-[5-azanyl-6-[[2,4-bis(fluoranyl)phenyl]methylcarbamoyl]-8-oxidanyl-7-oxidanylidene-1,8-naphthyridin-3-yl]propanoate

8H0

8H0
Name:	N-(1H-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine
Formula:	C23 H26 N6 O
SMILES:	CCCc1cc(OC2CCNCC2)c3nc(Nc4ccc5cn[nH]c5c4)ncc3c1
InChi:	InChI=1S/C23H26N6O/c1-2-3-15-10-17-13-25-23(27-18-5-4-16-14-26-29-20(16)12-18)28-22(17)21(11-15)30-19-6-8-24-9-7-19/h4-5,10-14,19,24H,2-3,6-9H2,1H3,(H,26,29)(H,25,27,28)
Definition date:	2017-07-06
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	~{N}-(1~{H}-indazol-6-yl)-8-piperidin-4-yloxy-6-propyl-quinazolin-2-amine

9GY

9GY
Name:	3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide
Formula:	C24 H23 N3 O4
SMILES:	CNC(=O)c1cccc(c1)c3cc2N(CC(N(c2cc3)C(=O)C)C)C(=O)c4ccco4
InChi:	InChI=1S/C24H23N3O4/c1-15-14-26(24(30)22-8-5-11-31-22)21-13-18(9-10-20(21)27(15)16(2)28)17-6-4-7-19(12-17)23(29)25-3/h4-13,15H,14H2,1-3H3,(H,25,29)/t15-/m0/s1
Definition date:	2017-05-10
Last modified:	2017-07-28
Release date:	2017-08-02
Identifier:	3-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-1,2,3,4-tetrahydroquinoxalin-6-yl]-N-methylbenzamide

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