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7VO

7VO
Name:	(2S,3S)-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid
Formula:	C14 H23 N2 O7 P
SMILES:	CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
InChi:	InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12-/m0/s1
Definition date:	2017-01-19
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(2~{S},3~{S})-3-methyl-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]pentanoic acid

74F

74F
Name:	3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine
Formula:	C19 H22 N10 O
SMILES:	C[CH](N1CCOCC1)c2nc(nn2C)c3cnc(N)c(n3)n4nnc5ccccc45
InChi:	InChI=1S/C19H22N10O/c1-12(28-7-9-30-10-8-28)18-23-17(25-27(18)2)14-11-21-16(20)19(22-14)29-15-6-4-3-5-13(15)24-26-29/h3-6,11-12H,7-10H2,1-2H3,(H2,20,21)/t12-/m0/s1
Definition date:	2016-08-23
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-(benzotriazol-1-yl)-5-[1-methyl-5-[(1~{S})-1-morpholin-4-ylethyl]-1,2,4-triazol-3-yl]pyrazin-2-amine

74H

74H
Name:	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide
Formula:	C20 H19 N9 O
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5ccc(n5)C(N)=O
InChi:	InChI=1S/C20H19N9O/c1-28-19(20(8-9-20)12-5-3-2-4-6-12)25-17(27-28)14-11-23-15(21)18(24-14)29-10-7-13(26-29)16(22)30/h2-7,10-11H,8-9H2,1H3,(H2,21,23)(H2,22,30)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-3-carboxamide

74J

74J
Name:	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide
Formula:	C20 H19 N9 O
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5cc(cn5)C(N)=O
InChi:	InChI=1S/C20H19N9O/c1-28-19(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-15(21)18(25-14)29-11-12(9-24-29)16(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-4-carboxamide

74K

74K
Name:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide
Formula:	C20 H19 N9 O
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5cnn(c5)C(N)=O
InChi:	InChI=1S/C20H19N9O/c1-28-18(20(7-8-20)13-5-3-2-4-6-13)26-17(27-28)14-10-23-16(21)15(25-14)12-9-24-29(11-12)19(22)30/h2-6,9-11H,7-8H2,1H3,(H2,21,23)(H2,22,30)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]pyrazole-1-carboxamide

74L

74L
Name:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide
Formula:	C21 H23 N9 O2 S
SMILES:	CN(C)[S](=O)(=O)n1cc(cn1)c2nc(cnc2N)c3nn(C)c(n3)C4(CC4)c5ccccc5
InChi:	InChI=1S/C21H23N9O2S/c1-28(2)33(31,32)30-13-14(11-24-30)17-18(22)23-12-16(25-17)19-26-20(29(3)27-19)21(9-10-21)15-7-5-4-6-8-15/h4-8,11-13H,9-10H2,1-3H3,(H2,22,23)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]-~{N},~{N}-dimethyl-pyrazole-1-sulfonamide

74N

74N
Name:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide
Formula:	C23 H21 N7 O
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5ccc(cc5)C(N)=O
InChi:	InChI=1S/C23H21N7O/c1-30-22(23(11-12-23)16-5-3-2-4-6-16)28-21(29-30)17-13-26-19(24)18(27-17)14-7-9-15(10-8-14)20(25)31/h2-10,13H,11-12H2,1H3,(H2,24,26)(H2,25,31)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-[3-azanyl-6-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-yl]benzamide

74O

74O
Name:	5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
Formula:	C19 H18 N8
SMILES:	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
InChi:	InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)
Definition date:	2016-08-24
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine

78L

78L
Name:	~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide
Formula:	C33 H30 F2 N4 O4 S
SMILES:	Fc1cc(F)c(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6sccc6
InChi:	InChI=1S/C33H30F2N4O4S/c34-26-18-27(35)29(38-33(42)30-2-1-15-44-30)19-28(26)37-23-7-8-24-21(16-23)5-3-20-4-6-22(17-25(20)31(24)40)32(41)36-9-10-39-11-13-43-14-12-39/h1-2,4,6-8,15-19,37H,3,5,9-14H2,(H,36,41)(H,38,42)
Definition date:	2016-09-13
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	~{N}-[2,4-bis(fluoranyl)-5-[[9-(2-morpholin-4-ylethylcarbamoyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulen-3-yl]amino]phenyl]thiophene-2-carboxamide

79Q

79Q
Name:	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide
Formula:	C35 H33 F N4 O4
SMILES:	Fc1ccc(Nc2ccc3C(=O)c4cc(ccc4CCc3c2)C(=O)NCCN5CCOCC5)cc1NC(=O)c6ccccc6
InChi:	InChI=1S/C35H33FN4O4/c36-31-13-11-28(22-32(31)39-35(43)24-4-2-1-3-5-24)38-27-10-12-29-25(20-27)8-6-23-7-9-26(21-30(23)33(29)41)34(42)37-14-15-40-16-18-44-19-17-40/h1-5,7,9-13,20-22,38H,6,8,14-19H2,(H,37,42)(H,39,43)
Definition date:	2016-09-19
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-[(3-benzamido-4-fluoranyl-phenyl)amino]-~{N}-(2-morpholin-4-ylethyl)-11-oxidanylidene-5,6-dihydrodibenzo[1,2-~{d}:1',2'-~{f}][7]annulene-9-carboxamide

7F4

7F4
Name:	(3~{R})-3-azanylazepan-2-one
Formula:	C6 H12 N2 O
SMILES:	N[CH]1CCCCNC1=O
InChi:	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m1/s1
Definition date:	2016-10-18
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(3~{R})-3-azanylazepan-2-one

7MF

7MF
Name:	[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
Formula:	C17 H19 Br N O2
SMILES:	[NH3+][CH]1CCc2c(Br)ccc(c2CC1(O)O)c3ccccc3
InChi:	InChI=1S/C17H18BrNO2/c18-15-8-6-12(11-4-2-1-3-5-11)14-10-17(20,21)16(19)9-7-13(14)15/h1-6,8,16,20-21H,7,9-10,19H2/p+1/t16-/m0/s1
Definition date:	2016-11-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	[(7~{S})-1-bromanyl-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

7MK

7MK
Name:	[(7~{S})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
Formula:	C11 H16 N O2
SMILES:	[NH3+][CH]1CCc2ccccc2CC1(O)O
InChi:	InChI=1S/C11H15NO2/c12-10-6-5-8-3-1-2-4-9(8)7-11(10,13)14/h1-4,10,13-14H,5-7,12H2/p+1/t10-/m0/s1
Definition date:	2016-11-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	[(7~{S})-6,6-bis(oxidanyl)-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

7ML

7ML
Name:	[(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium
Formula:	C17 H20 N O2
SMILES:	[NH3+][CH]1CCc2cccc(c3ccccc3)c2CC1(O)O
InChi:	InChI=1S/C17H19NO2/c18-16-10-9-13-7-4-8-14(12-5-2-1-3-6-12)15(13)11-17(16,19)20/h1-8,16,19-20H,9-11,18H2/p+1/t16-/m0/s1
Definition date:	2016-11-21
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	[(7~{S})-6,6-bis(oxidanyl)-4-phenyl-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl]azanium

7O9

7O9
Name:	(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid
Formula:	C19 H17 F3 N2 O6
SMILES:	N[CH]([CH](OCc1cccc(NC(=O)c2ccc(cc2)C(F)(F)F)c1)C(O)=O)C(O)=O
InChi:	InChI=1S/C19H17F3N2O6/c20-19(21,22)12-6-4-11(5-7-12)16(25)24-13-3-1-2-10(8-13)9-30-15(18(28)29)14(23)17(26)27/h1-8,14-15H,9,23H2,(H,24,25)(H,26,27)(H,28,29)/t14-,15-/m0/s1
Definition date:	2016-12-02
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(2~{S},3~{S})-2-azanyl-3-[[3-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]methoxy]butanedioic acid

8EQ

8EQ
Name:	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid
Formula:	C12 H12 Cl N O5
SMILES:	CCOc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl
InChi:	InChI=1S/C12H12ClNO5/c1-2-18-9-6-10-8(5-7(9)13)14(12(17)19-10)4-3-11(15)16/h5-6H,2-4H2,1H3,(H,15,16)
Definition date:	2017-01-31
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-(5-chloranyl-6-ethoxy-2-oxidanylidene-1,3-benzoxazol-3-yl)propanoic acid

8F4

8F4
Name:	(3~{S})-3-azanylazepan-2-one
Formula:	C6 H12 N2 O
SMILES:	N[CH]1CCCCNC1=O
InChi:	InChI=1S/C6H12N2O/c7-5-3-1-2-4-8-6(5)9/h5H,1-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:	2016-10-19
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(3~{S})-3-azanylazepan-2-one

OK1

OK1
Name:	3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl]propanoic acid
Formula:	C15 H16 Cl N O5
SMILES:	OC(=O)CCN1C(=O)Oc2cc(OCC3CCC3)c(Cl)cc12
InChi:	InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)
Definition date:	2017-01-31
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	3-[5-chloranyl-6-(cyclobutylmethoxy)-2-oxidanylidene-1,3-benzoxazol-3-yl]propanoic acid

PKU

PKU
Name:	4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide
Formula:	C6 H7 Br N2 O
SMILES:	CNC(=O)c1[nH]cc(Br)c1
InChi:	InChI=1S/C6H7BrN2O/c1-8-6(10)5-2-4(7)3-9-5/h2-3,9H,1H3,(H,8,10)
Definition date:	2016-12-20
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-bromanyl-~{N}-methyl-1~{H}-pyrrole-2-carboxamide

6HH

6HH
Name:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid
Formula:	C23 H21 Cl N2 O2
SMILES:	c4c(C1(CCCC1)C(=O)O)ccc(c2cc(c(N)nc2)c3ccc(cc3)Cl)c4
InChi:	InChI=1S/C23H21ClN2O2/c24-19-9-5-16(6-10-19)20-13-17(14-26-21(20)25)15-3-7-18(8-4-15)23(22(27)28)11-1-2-12-23/h3-10,13-14H,1-2,11-12H2,(H2,25,26)(H,27,28)
Definition date:	2016-04-11
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-{4-[6-amino-5-(4-chlorophenyl)pyridin-3-yl]phenyl}cyclopentane-1-carboxylic acid

6J7

6J7
Name:	2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
Formula:	C10 H11 Br N5 O7 P
SMILES:	Brc2nc1C(=O)NC(=Nc1n2C3C(O)C4C(O3)COP(O4)(=O)O)N
InChi:	InChI=1S/C10H11BrN5O7P/c11-9-13-3-6(14-10(12)15-7(3)18)16(9)8-4(17)5-2(22-8)1-21-24(19,20)23-5/h2,4-5,8,17H,1H2,(H,19,20)(H3,12,14,15,18)/t2-,4-,5-,8-/m1/s1
Definition date:	2016-04-13
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one

92N

92N
Name:	4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde
Formula:	C14 H11 B O4
SMILES:	OB1OCc2cc(Oc3ccc(C=O)cc3)ccc12
InChi:	InChI=1S/C14H11BO4/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-8,17H,9H2
Definition date:	2017-04-10
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	4-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-5-yl)oxy]benzaldehyde

QPR

QPR
Name:	1-(1-methylindol-3-yl)ethanone
Formula:	C11 H11 N O
SMILES:	Cn1cc(C(C)=O)c2ccccc12
InChi:	InChI=1S/C11H11NO/c1-8(13)10-7-12(2)11-6-4-3-5-9(10)11/h3-7H,1-2H3
Definition date:	2016-12-20
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	1-(1-methylindol-3-yl)ethanone

6Z6

6Z6
Name:	2-Amino-5,6,7,8-tetrahydro-4-(4-methoxyphenyl)-7-(naphthalen-1-yl)-5-oxo-4H-chromene-3-carbonitrile
Formula:	C27 H22 N2 O3
SMILES:	COc1ccc(cc1)[CH]2C(=C(N)OC3=C2C(=O)C[CH](C3)c4cccc5ccccc45)C#N
InChi:	InChI=1S/C27H22N2O3/c1-31-19-11-9-17(10-12-19)25-22(15-28)27(29)32-24-14-18(13-23(30)26(24)25)21-8-4-6-16-5-2-3-7-20(16)21/h2-12,18,25H,13-14,29H2,1H3/t18-,25?/m1/s1
Definition date:	2016-07-28
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	(7~{S})-2-azanyl-4-(4-methoxyphenyl)-7-naphthalen-1-yl-5-oxidanylidene-4,6,7,8-tetrahydrochromene-3-carbonitrile

8M7

8M7
Name:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide
Formula:	C19 H27 N3 O7
SMILES:	C(C)C(CC)C(NC1C(C(O)C(CO)OC/1=N/OC(Nc2ccccc2)=O)O)=O
InChi:	InChI=1S/C19H27N3O7/c1-3-11(4-2)17(26)21-14-16(25)15(24)13(10-23)28-18(14)22-29-19(27)20-12-8-6-5-7-9-12/h5-9,11,13-16,23-25H,3-4,10H2,1-2H3,(H,20,27)(H,21,26)/b22-18-/t13-,14-,15-,16-/m1/s1
Definition date:	2017-02-16
Last modified:	2017-04-14
Release date:	2017-04-19
Identifier:	N-[(2Z,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{[(phenylcarbamoyl)oxy]imino}tetrahydro-2H-pyran-3-yl]-2-ethylbutanamide (non-preferred name)

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