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S8M

S8M
Name:	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol
Formula:	C14 H20 N10 O3 S
SMILES:	N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)c4[nH]nnn4
InChi:	InChI=1S/C14H20N10O3S/c15-6(12-20-22-23-21-12)1-2-28-3-7-9(25)10(26)14(27-7)24-5-19-8-11(16)17-4-18-13(8)24/h4-7,9-10,14,25-26H,1-3,15H2,(H2,16,17,18)(H,20,21,22,23)/t6-,7+,9+,10+,14+/m0/s1
Definition date:	2015-10-23
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(2~{R},3~{R},4~{S},5~{S})-2-(6-aminopurin-9-yl)-5-[[(3~{S})-3-azanyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)propyl]sulfanylmethyl]oxolane-3,4-diol

KYD

KYD
Name:	3,5-DIMETHYL-1H-PYRAZOLE-4-CARBOXYLIC ACID
Formula:	C6 H8 N2 O2
SMILES:	Cc1[nH]nc(C)c1C(O)=O
InChi:	InChI=1S/C6H8N2O2/c1-3-5(6(9)10)4(2)8-7-3/h1-2H3,(H,7,8)(H,9,10)
Definition date:	2015-12-02
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3,5-dimethyl-1H-pyrazole-4-carboxylic acid

3Q8

3Q8
Name:	3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
Formula:	C33 H40 N4 O6
SMILES:	CCC1=C(C)C(=NC1=O)Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)[CH](C)C4=CC)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C
InChi:	InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7,19,34-35H,8-15H2,1-6H3,(H,38,39)(H,40,41)/b20-7+/t19-/m0/s1
Definition date:	2014-10-03
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3-[2-[[5-[[(3E,4S)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrol-2-yl]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(4-ethyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid

3VY

3VY
Name:	(1-methyl-1H-indol-3-yl)acetic acid
Formula:	C11 H11 N O2
SMILES:	O=C(O)Cc2c1ccccc1n(c2)C
InChi:	InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
Definition date:	2014-11-21
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	(1-methyl-1H-indol-3-yl)acetic acid

3VZ

3VZ
Name:	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid
Formula:	C26 H27 N3 O2
SMILES:	O=C(O)Cc2c1ccc(cc1n(c2)Cc3ccc(cc3)C(C)C)c4cc(N)cc(N)c4
InChi:	InChI=1S/C26H27N3O2/c1-16(2)18-5-3-17(4-6-18)14-29-15-21(12-26(30)31)24-8-7-19(11-25(24)29)20-9-22(27)13-23(28)10-20/h3-11,13,15-16H,12,14,27-28H2,1-2H3,(H,30,31)
Definition date:	2014-11-21
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	{6-(3,5-diaminophenyl)-1-[4-(propan-2-yl)benzyl]-1H-indol-3-yl}acetic acid

3Y6

3Y6
Name:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid
Formula:	C24 H25 B N4 O9
SMILES:	O=C3C(=O)N(C=CN3C(=O)NC(c1ccc(O)cc1)C(=O)NC(B(O)O)Cc2cccc(C(=O)O)c2)CC
InChi:	InChI=1S/C24H25BN4O9/c1-2-28-10-11-29(22(33)21(28)32)24(36)27-19(15-6-8-17(30)9-7-15)20(31)26-18(25(37)38)13-14-4-3-5-16(12-14)23(34)35/h3-12,18-19,30,37-38H,2,13H2,1H3,(H,26,31)(H,27,36)(H,34,35)/t18-,19+/m0/s1
Definition date:	2014-12-09
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	3-[(2R)-2-(dihydroxyboranyl)-2-{[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}ethyl]benzoic acid

4W5

4W5
Name:	ethyl 2H-indazole-5-carboxylate
Formula:	C10 H10 N2 O2
SMILES:	c2c1cnnc1ccc2C(=O)OCC
InChi:	InChI=1S/C10H10N2O2/c1-2-14-10(13)7-3-4-9-8(5-7)6-11-12-9/h3-6H,2H2,1H3,(H,11,12)
Definition date:	2015-06-09
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	ethyl 2H-indazole-5-carboxylate

53O

53O
Name:	1-(biphenyl-3-yl)-1H-imidazole
Formula:	C15 H12 N2
SMILES:	c1n(cnc1)c2cccc(c2)c3ccccc3
InChi:	InChI=1S/C15H12N2/c1-2-5-13(6-3-1)14-7-4-8-15(11-14)17-10-9-16-12-17/h1-12H
Definition date:	2015-07-22
Last modified:	2015-12-18
Release date:	2015-12-23
Identifier:	1-(biphenyl-3-yl)-1H-imidazole

UFV

UFV
Name:	3-BROMO-5-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
Formula:	C7 H6 Br F3 N2
SMILES:	Nc1cc(cc(Br)c1N)C(F)(F)F
InChi:	InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
Definition date:	2015-09-10
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3-bromanyl-5-(trifluoromethyl)benzene-1,2-diamine

Y0V

Y0V
Name:	2-hydroxy-3,5-diiodo-4-(1H-pyrrol-1-yl)benzoic acid
Formula:	C11 H7 I2 N O3
SMILES:	OC(=O)c1cc(I)c(n2cccc2)c(I)c1O
InChi:	InChI=1S/C11H7I2NO3/c12-7-5-6(11(16)17)10(15)8(13)9(7)14-3-1-2-4-14/h1-5,15H,(H,16,17)
Definition date:	2015-09-11
Last modified:	2015-12-11
Release date:	2015-12-16
Identifier:	3,5-bis(iodanyl)-2-oxidanyl-4-pyrrol-1-yl-benzoic acid

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

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

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

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

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

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

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

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