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3YF

3YF
Name:	(S)-2-({4-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-2-carbonyl}-amino)-pentanedioic acid
Formula:	C19 H21 N5 O6 S
SMILES:	N=2c3nc(CCCc1cc(sc1)C(=O)NC(CCC(O)=O)C(O)=O)cc3C(NC=2N)=O
InChi:	InChI=1S/C19H21N5O6S/c20-19-23-15-11(16(27)24-19)7-10(21-15)3-1-2-9-6-13(31-8-9)17(28)22-12(18(29)30)4-5-14(25)26/h6-8,12H,1-5H2,(H,22,28)(H,25,26)(H,29,30)(H4,20,21,23,24,27)/t12-/m0/s1
Definition date:	2014-12-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	N-({4-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-2-yl}carbonyl)-L-glutamic acid

3YG

3YG
Name:	(S)-2-({5-[3-(2-Amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)-propyl]-thiophene-3-carbonyl}-amino)-pentanedioic acid
Formula:	C19 H21 N5 O6 S
SMILES:	N=1c3c(C(NC=1N)=O)cc(CCCc2cc(cs2)C(=O)NC(CCC(=O)O)C(O)=O)n3
InChi:	InChI=1S/C19H21N5O6S/c20-19-23-15-12(17(28)24-19)7-10(21-15)2-1-3-11-6-9(8-31-11)16(27)22-13(18(29)30)4-5-14(25)26/h6-8,13H,1-5H2,(H,22,27)(H,25,26)(H,29,30)(H4,20,21,23,24,28)/t13-/m0/s1
Definition date:	2014-12-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	N-({5-[3-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)propyl]thiophen-3-yl}carbonyl)-L-glutamic acid

UL7

UL7
Name:	1-{1-[(3-bromo-5-chloro-2-hydroxyphenyl)methyl piperidin-4-yl}piperidin-4-ol]
Formula:	C17 H24 Br Cl N2 O2
SMILES:	OC1CCN(CC1)C2CCN(CC2)Cc3cc(Cl)cc(Br)c3O
InChi:	InChI=1S/C17H24BrClN2O2/c18-16-10-13(19)9-12(17(16)23)11-20-5-1-14(2-6-20)21-7-3-15(22)4-8-21/h9-10,14-15,22-23H,1-8,11H2
Definition date:	2015-08-04
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	1-[1-[(3-bromanyl-5-chloranyl-2-oxidanyl-phenyl)methyl]piperidin-4-yl]piperidin-4-ol

IWT

IWT
Name:	5-PHENYL-1,3,4-OXADIAZOLE-2-THIOL
Formula:	C8 H6 N2 O S
SMILES:	Sc1oc(nn1)c2ccccc2
InChi:	InChI=1S/C8H6N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h1-5H,(H,10,12)
Definition date:	2015-12-02
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	5-phenyl-1,3,4-oxadiazole-2-thiol

50M

50M
Name:	(2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
Formula:	C17 H18 N4 O6
SMILES:	C32C4(Cc1cc(ccc1N2CC(OC3C)C)[N+]([O-])=O)C(NC(=O)N=C4O)=O
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-08
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS,5R)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione

53L

53L
Name:	(2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione
Formula:	C17 H18 N4 O6
SMILES:	C13C(OC(CN1c2ccc(N(=O)=O)cc2CC34C(O)=NC(NC4=O)=O)C)C
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-22
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS,5S)-6'-hydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4'(3'H)-dione

53M

53M
Name:	(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one
Formula:	C17 H18 N4 O6
SMILES:	C21C4(Cc3c(N1CC(OC2C)C)ccc([N+]([O-])=O)c3)C(=NC(=O)N=C4O)O
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-22
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS)-4',6'-dihydroxy-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidin]-2'-one

54Q

54Q
Name:	(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione
Formula:	C17 H18 N4 O6
SMILES:	O=[N+](c1ccc2c(c1)CC4(C3N2CC(C)OC3C)C(=O)NC(NC4=O)=O)[O-]
InChi:	InChI=1S/C17H18N4O6/c1-8-7-20-12-4-3-11(21(25)26)5-10(12)6-17(13(20)9(2)27-8)14(22)18-16(24)19-15(17)23/h3-5,8-9,13H,6-7H2,1-2H3,(H2,18,19,22,23,24)/t8-,9+,13-/m1/s1
Definition date:	2015-07-24
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(2R,4S,4aS)-2,4-dimethyl-8-nitro-1,2,4,4a-tetrahydro-2'H,6H-spiro[1,4-oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(1'H,3'H)-trione

P9P

P9P
Name:	2-chloranyl-4-nitro-phenol
Formula:	C6 H4 Cl N O3
SMILES:	Oc1ccc(cc1Cl)[N](=O)=O
InChi:	InChI=1S/C6H4ClNO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
Definition date:	2015-10-23
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	2-chloranyl-4-nitro-phenol

92O

92O
Name:	7-ethyl-3-(piperidin-4-yl)-1H-indole
Formula:	C15 H20 N2
SMILES:	CCc1cccc2c1[nH]cc2C3CCNCC3
InChi:	InChI=1S/C15H20N2/c1-2-11-4-3-5-13-14(10-17-15(11)13)12-6-8-16-9-7-12/h3-5,10,12,16-17H,2,6-9H2,1H3
Definition date:	2015-08-04
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	7-ethyl-3-piperidin-4-yl-1H-indole

RZH

RZH
Name:	2-(5-BROMO-7-ETHYL-2-METHYL-1H-INDOLE-3-YL)ETHAN-1-AMIN
Formula:	C13 H17 Br N2
SMILES:	CCc1cc(Br)cc2c(CCN)c(C)[nH]c12
InChi:	InChI=1S/C13H17BrN2/c1-3-9-6-10(14)7-12-11(4-5-15)8(2)16-13(9)12/h6-7,16H,3-5,15H2,1-2H3
Definition date:	2015-09-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	2-(5-bromanyl-7-ethyl-2-methyl-1H-indol-3-yl)ethanamine

5T2

5T2
Name:	2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide
Formula:	C20 H16 F3 N3 O
SMILES:	FC(F)(F)c1cccc(NC(=O)c2ccccc2NCc3ccncc3)c1
InChi:	InChI=1S/C20H16F3N3O/c21-20(22,23)15-4-3-5-16(12-15)26-19(27)17-6-1-2-7-18(17)25-13-14-8-10-24-11-9-14/h1-12,25H,13H2,(H,26,27)
Definition date:	2015-11-25
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	2-(pyridin-4-ylmethylamino)-~{N}-[3-(trifluoromethyl)phenyl]benzamide

5V0

5V0
Name:	2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid
Formula:	C12 H12 N2 O3
SMILES:	OC(=O)c1ccnc(CNCc2occc2)c1
InChi:	InChI=1S/C12H12N2O3/c15-12(16)9-3-4-14-10(6-9)7-13-8-11-2-1-5-17-11/h1-6,13H,7-8H2,(H,15,16)
Definition date:	2015-12-04
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	2-[(furan-2-ylmethylamino)methyl]pyridine-4-carboxylic acid

4Y5

4Y5
Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid
Formula:	C22 H10 Cl F5 N2 O3
SMILES:	c4cc1c(c(nn1C(c2c(cccc2Cl)C(F)(F)F)=O)c3c(F)cc(C(=O)O)cc3)c(F)c4
InChi:	InChI=1S/C22H10ClF5N2O3/c23-13-4-1-3-12(22(26,27)28)17(13)20(31)30-16-6-2-5-14(24)18(16)19(29-30)11-8-7-10(21(32)33)9-15(11)25/h1-9H,(H,32,33)
Definition date:	2015-06-19
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-3-fluorobenzoic acid

4Y6

4Y6
Name:	(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid
Formula:	C23 H17 Cl F4 N2 O3
SMILES:	Fc3c2c(C1=CCC(C)(C(=O)O)CC1)nn(c2ccc3)C(c4c(cccc4C(F)(F)F)Cl)=O
InChi:	InChI=1S/C23H17ClF4N2O3/c1-22(21(32)33)10-8-12(9-11-22)19-18-15(25)6-3-7-16(18)30(29-19)20(31)17-13(23(26,27)28)4-2-5-14(17)24/h2-8H,9-11H2,1H3,(H,32,33)/t22-/m1/s1
Definition date:	2015-06-19
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	(1S)-4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoro-1H-indazol-3-yl}-1-methylcyclohex-3-ene-1-carboxylic acid

4Y7

4Y7
Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid
Formula:	C21 H10 Cl F4 N3 O4
SMILES:	c4cc(C(F)(F)F)c(C(n3nc(c1cc(c(C(=O)O)cc1F)O)c2ncccc23)=O)c(c4)Cl
InChi:	InChI=1S/C21H10ClF4N3O4/c22-12-4-1-3-11(21(24,25)26)16(12)19(31)29-14-5-2-6-27-18(14)17(28-29)9-8-15(30)10(20(32)33)7-13(9)23/h1-8,30H,(H,32,33)
Definition date:	2015-06-19
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-pyrazolo[4,3-b]pyridin-3-yl}-5-fluoro-2-hydroxybenzoic acid

4YK

4YK
Name:	3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one
Formula:	C16 H11 N O2 S
SMILES:	COc4cc3NC(=O)c2sc1ccccc1c2c3cc4
InChi:	InChI=1S/C16H11NO2S/c1-19-9-6-7-10-12(8-9)17-16(18)15-14(10)11-4-2-3-5-13(11)20-15/h2-8H,1H3,(H,17,18)
Definition date:	2015-06-25
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one

4F1

4F1
Name:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid
Formula:	C22 H12 Cl F3 N2 O3
SMILES:	n3(C(=O)c1c(Cl)cccc1C(F)(F)F)c4ccccc4c(c2ccc(cc2)C(O)=O)n3
InChi:	InChI=1S/C22H12ClF3N2O3/c23-16-6-3-5-15(22(24,25)26)18(16)20(29)28-17-7-2-1-4-14(17)19(27-28)12-8-10-13(11-9-12)21(30)31/h1-11H,(H,30,31)
Definition date:	2015-03-13
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	4-{1-[2-chloro-6-(trifluoromethyl)benzoyl]-1H-indazol-3-yl}benzoic acid

FY8

FY8
Name:	N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide
Formula:	C12 H15 Cl N2 O2
SMILES:	Oc1ccc(Cl)cc1NC(=O)C2CCNCC2
InChi:	InChI=1S/C12H15ClN2O2/c13-9-1-2-11(16)10(7-9)15-12(17)8-3-5-14-6-4-8/h1-2,7-8,14,16H,3-6H2,(H,15,17)
Definition date:	2015-09-11
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	N-(5-chloranyl-2-oxidanyl-phenyl)piperidine-4-carboxamide

GOH

GOH
Name:	5-[2-cyclopropyl-5-(1H-pyrrol-1-yl)-1,3-oxazol-4-yl]-1H-1,2,3,4-tetrazole
Formula:	C11 H10 N6 O
SMILES:	C1CC1c2oc(n3cccc3)c(n2)c4[nH]nnn4
InChi:	InChI=1S/C11H10N6O/c1-2-6-17(5-1)11-8(9-13-15-16-14-9)12-10(18-11)7-3-4-7/h1-2,5-7H,3-4H2,(H,13,14,15,16)
Definition date:	2015-09-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	2-cyclopropyl-5-pyrrol-1-yl-4-(1H-1,2,3,4-tetrazol-5-yl)-1,3-oxazole

3UE

3UE
Name:	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone
Formula:	C25 H25 N3 O3
SMILES:	[O-][N+](=O)c1ccc(cc1C)C(=O)N4CCN(C(c2ccccc2)c3ccccc3)CC4
InChi:	InChI=1S/C25H25N3O3/c1-19-18-22(12-13-23(19)28(30)31)25(29)27-16-14-26(15-17-27)24(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,24H,14-17H2,1H3
Definition date:	2014-11-03
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	[4-(diphenylmethyl)piperazin-1-yl](3-methyl-4-nitrophenyl)methanone

42V

42V
Name:	5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one
Formula:	C10 H9 N3 O2 S
SMILES:	S=C2NC(=CC=1C=CC(=O)NC=1)C(=O)N2C
InChi:	InChI=1S/C10H9N3O2S/c1-13-9(15)7(12-10(13)16)4-6-2-3-8(14)11-5-6/h2-5H,1H3,(H,11,14)(H,12,16)/b7-4+
Definition date:	2015-01-27
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	5-[(E)-(1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl]pyridin-2(1H)-one

43L

43L
Name:	(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine
Formula:	C16 H13 Br2 N5
SMILES:	Brc1cccc(c1)C3n4nnnc4NC(c2cccc(Br)c2)C3
InChi:	InChI=1S/C16H13Br2N5/c17-12-5-1-3-10(7-12)14-9-15(11-4-2-6-13(18)8-11)23-16(19-14)20-21-22-23/h1-8,14-15H,9H2,(H,19,20,22)/t14-,15+/m0/s1
Definition date:	2015-01-28
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	(5S,7R)-5,7-bis(3-bromophenyl)-4,5,6,7-tetrahydrotetrazolo[1,5-a]pyrimidine

57H

57H
Name:	prop-2-en-1-ylphosphonic acid
Formula:	C3 H7 O3 P
SMILES:	P(O)(O)(=O)CC=C
InChi:	InChI=1S/C3H7O3P/c1-2-3-7(4,5)6/h2H,1,3H2,(H2,4,5,6)
Definition date:	2015-08-07
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	prop-2-en-1-ylphosphonic acid

BBN

BBN
Name:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide
Formula:	C8 H8 B N3 O2
SMILES:	B2(c1c(cccc1)C=NN2C(N)=O)O
InChi:	InChI=1S/C8H8BN3O2/c10-8(13)12-9(14)7-4-2-1-3-6(7)5-11-12/h1-5,14H,(H2,10,13)
Definition date:	2015-07-09
Last modified:	2015-12-04
Release date:	2015-12-09
Identifier:	1-hydroxy-2,3,1-benzodiazaborinine-2(1H)-carboxamide

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