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5HL

5HL
Name:	3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one
Formula:	C15 H18 N2 O
SMILES:	c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O
InChi:	InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18)
Definition date:	2015-09-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one

5HO

5HO
Name:	N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide
Formula:	C11 H12 Cl N3 O2
SMILES:	c1(ccc(nc1)NC(C(N2CCCC2)=O)=O)Cl
InChi:	InChI=1S/C11H12ClN3O2/c12-8-3-4-9(13-7-8)14-10(16)11(17)15-5-1-2-6-15/h3-4,7H,1-2,5-6H2,(H,13,14,16)
Definition date:	2015-09-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	N-(5-chloropyridin-2-yl)-2-oxo-2-(pyrrolidin-1-yl)acetamide

5HQ

5HQ
Name:	1-[6-(furan-2-yl)pyridin-3-yl]methanamine
Formula:	C10 H10 N2 O
SMILES:	c2(c1occc1)ncc(CN)cc2
InChi:	InChI=1S/C10H10N2O/c11-6-8-3-4-9(12-7-8)10-2-1-5-13-10/h1-5,7H,6,11H2
Definition date:	2015-09-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[6-(furan-2-yl)pyridin-3-yl]methanamine

5HS

5HS
Name:	3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine
Formula:	C11 H12 N2 O
SMILES:	c2ncc(CCc1c(con1)C)cc2
InChi:	InChI=1S/C11H12N2O/c1-9-8-14-13-11(9)5-4-10-3-2-6-12-7-10/h2-3,6-8H,4-5H2,1H3
Definition date:	2015-09-28
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[2-(4-methyl-1,2-oxazol-3-yl)ethyl]pyridine

5J4

5J4
Name:	2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol
Formula:	C14 H9 N3 O S2
SMILES:	c1(ccc3c(c1)sc(c2scc(n2)O)n3)NC4=CC=C4
InChi:	InChI=1S/C14H9N3OS2/c18-12-7-19-13(17-12)14-16-10-5-4-9(6-11(10)20-14)15-8-2-1-3-8/h1-7,15,18H
Definition date:	2015-09-29
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-[6-(cyclobuta-1,3-dien-1-ylamino)-1,3-benzothiazol-2-yl]-1,3-thiazol-4-ol

5KK

5KK
Name:	1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane
Formula:	C12 H30 N8
SMILES:	C1N2CNCCNCN(CNCCN1)CNCCNC2
InChi:	InChI=1S/C12H30N8/c1-2-14-8-20-11-17-5-3-15-9-19(7-13-1)10-16-4-6-18-12-20/h13-18H,1-12H2
Definition date:	2015-10-12
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1,3,6,8,10,13,16,19-octaazabicyclo[6.6.6]icosane

4N3

4N3
Name:	N-octanoyl-D-valine
Formula:	C13 H25 N O3
SMILES:	N(C(C(C)C)C(=O)O)C(=O)CCCCCCC
InChi:	InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1
Definition date:	2016-05-23
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	N-octanoyl-D-valine

4N7

4N7
Name:	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline
Formula:	C21 H21 N O3
SMILES:	N1(C(C(O)=O)CCC1)/C(=CC(=O)c2ccc(cc2)C)c3ccccc3
InChi:	InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline

4N8

4N8
Name:	1-[(furan-2-ylmethyl)carbamothioyl]-L-proline
Formula:	C11 H14 N2 O3 S
SMILES:	C(C1N(CCC1)C(=S)NCc2occc2)(=O)O
InChi:	InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(furan-2-ylmethyl)carbamothioyl]-L-proline

4N9

4N9
Name:	1-[(4-cyanobenzyl)carbamothioyl]-L-proline
Formula:	C14 H15 N3 O2 S
SMILES:	C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2
InChi:	InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1
Definition date:	2015-04-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(4-cyanobenzyl)carbamothioyl]-L-proline

IPV

IPV
Name:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol
Formula:	C24 H29 N5 O4 S
SMILES:	CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C
InChi:	InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27)
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol

IPW

IPW
Name:	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone
Formula:	C22 H20 Cl N5 O
SMILES:	Clc1ccc(cc1)C(=O)c2c[nH]c3ncc(cc23)c4cnn(c4)C5CCNCC5
InChi:	InChI=1S/C22H20ClN5O/c23-17-3-1-14(2-4-17)21(29)20-12-26-22-19(20)9-15(10-25-22)16-11-27-28(13-16)18-5-7-24-8-6-18/h1-4,9-13,18,24H,5-8H2,(H,25,26)
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(4-chlorophenyl)-[5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]methanone

XNH

XNH
Name:	(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one
Formula:	C25 H33 N7 O3
SMILES:	COc1nnc2ccc(nn12)N3CCC(CC3)c4ccc(OCCN5CCN(C)C(=O)[CH]5C)cc4
InChi:	InChI=1S/C25H33N7O3/c1-18-24(33)29(2)14-15-30(18)16-17-35-21-6-4-19(5-7-21)20-10-12-31(13-11-20)23-9-8-22-26-27-25(34-3)32(22)28-23/h4-9,18,20H,10-17H2,1-3H3/t18-/m1/s1
Definition date:	2016-06-17
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(3~{R})-4-[2-[4-[1-(3-methoxy-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

XH8

XH8
Name:	7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2-
Formula:	C18 H20 N4
SMILES:	Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1
InChi:	InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22)
Definition date:	2016-06-18
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	7-[(3-pyridin-3-ylpropylamino)methyl]quinolin-2-amine

75H

75H
Name:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Formula:	C31 H29 F N4 O5
SMILES:	COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5
InChi:	InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
Definition date:	2016-08-29
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide

767

767
Name:	N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine
Formula:	C17 H27 N5 O2
SMILES:	COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC
InChi:	InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20)
Definition date:	2016-06-17
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine

MO0

MO0
Name:	mannopine
Formula:	C11 H22 N2 O8
SMILES:	NC(=O)CC[CH](NC[CH](O)[CH](O)[CH](O)[CH](O)CO)C(O)=O
InChi:	InChI=1S/C11H22N2O8/c12-8(17)2-1-5(11(20)21)13-3-6(15)9(18)10(19)7(16)4-14/h5-7,9-10,13-16,18-19H,1-4H2,(H2,12,17)(H,20,21)/t5-,6+,7+,9+,10+/m0/s1
Definition date:	2016-06-12
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	(2~{S})-5-azanyl-5-oxidanylidene-2-[[(2~{R},3~{R},4~{R},5~{R})-2,3,4,5,6-pentakis(oxidanyl)hexyl]amino]pentanoic acid

59N

59N
Name:	8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C27 H30 Cl N7 O
SMILES:	N(c4nc3N(C(=O)C(c1ccc(cc1Cl)c2nc(cnc2)C)=Cc3cn4)CC5CCC(N)CC5)CC
InChi:	InChI=1S/C27H30ClN7O/c1-3-31-27-32-13-19-10-22(21-9-6-18(11-23(21)28)24-14-30-12-16(2)33-24)26(36)35(25(19)34-27)15-17-4-7-20(29)8-5-17/h6,9-14,17,20H,3-5,7-8,15,29H2,1-2H3,(H,31,32,34)/t17-,20-
Definition date:	2015-08-27
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	8-[(trans-4-aminocyclohexyl)methyl]-6-[2-chloro-4-(6-methylpyrazin-2-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one

B4H

B4H
Name:	N-methylidene-3-nitrobenzamide
Formula:	C8 H6 N2 O3
SMILES:	O=[N+](c1cc(ccc1)C(=O)N=C)[O-]
InChi:	InChI=1S/C8H6N2O3/c1-9-8(11)6-3-2-4-7(5-6)10(12)13/h2-5H,1H2
Definition date:	2015-09-30
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-methylidene-3-nitrobenzamide

67Q

67Q
Name:	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:	C18 H19 F2 N5 O3 S2
SMILES:	c1(c(C)nc(cn1)C(=O)NCC=2CN=C(C)S=2)CNS(c3cc(c(cc3)F)F)(=O)=O
InChi:	InChI=1S/C18H19F2N5O3S2/c1-10-16(9-24-30(27,28)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(26)23-7-12-6-21-11(2)29-12/h3-5,8,24,29H,6-7,9H2,1-2H3,(H,23,26)
Definition date:	2016-02-15
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-4H-1lambda~4~,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

67R

67R
Name:	5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
Formula:	C17 H15 Cl F N5 O3 S2
SMILES:	c1(ccc(cc1Cl)S(NCc3ncc(C(=O)NCc2cnc(s2)C)nc3)(=O)=O)F
InChi:	InChI=1S/C17H15ClFN5O3S2/c1-10-20-7-12(28-10)8-23-17(25)16-9-21-11(5-22-16)6-24-29(26,27)13-2-3-15(19)14(18)4-13/h2-5,7,9,24H,6,8H2,1H3,(H,23,25)
Definition date:	2016-02-15
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	5-({[(3-chloro-4-fluorophenyl)sulfonyl]amino}methyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide

6BH

6BH
Name:	N-[3-(benzyloxy)phenyl]-3-nitrobenzamide
Formula:	C20 H16 N2 O4
SMILES:	O=[N+]([O-])c1cccc(c1)C(=O)Nc2cccc(c2)OCc3ccccc3
InChi:	InChI=1S/C20H16N2O4/c23-20(16-8-4-10-18(12-16)22(24)25)21-17-9-5-11-19(13-17)26-14-15-6-2-1-3-7-15/h1-13H,14H2,(H,21,23)
Definition date:	2015-09-24
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	N-[3-(benzyloxy)phenyl]-3-nitrobenzamide

6CO

6CO
Name:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron
Formula:	C40 H37 Fe N4 O4
SMILES:	c1ccc(cc1)[Fe]357N2C=8C(CCC(O)=O)=C(C2=CC4=N3C(C(=C4C=C)C)=Cc6n5c(c(c6C=C)C)C=C9N7=C(C=8)C(CCC(O)=O)=C9C)C
InChi:	InChI=1S/C34H34N4O4.C6H5.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](phenyl)iron

6CQ

6CQ
Name:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron
Formula:	C41 H39 Fe N4 O4
SMILES:	c9([Fe]426N1=C7C(CCC(=O)O)=C(C1=Cc3n2c(c(c3C=C)C)C=C5N4=C(C(=C5[C@H]=C)C)C=C8N6C(=C7)C(=C8C)CCC(O)=O)C)cc(C)ccc9
InChi:	InChI=1S/C34H34N4O4.C7H7.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2016-03-14
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)di(propanoato)(2-)](3-methylphenyl)iron

6F5

6F5
Name:	6-methylheptanoic acid
Formula:	C8 H16 O2
SMILES:	CC(C)CCCCC(O)=O
InChi:	InChI=1S/C8H16O2/c1-7(2)5-3-4-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
Definition date:	2016-04-13
Last modified:	2016-09-16
Release date:	2016-09-21
Identifier:	6-methylheptanoic acid

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