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5DT

5DT
Name:	2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide
Formula:	C21 H19 F3 N2 O2 S2
SMILES:	Fc1c(c(c(c(c1NCc2ccccc2)S(=O)(=O)N)F)F)SCCc3ccccc3
InChi:	InChI=1S/C21H19F3N2O2S2/c22-16-17(23)21(30(25,27)28)19(26-13-15-9-5-2-6-10-15)18(24)20(16)29-12-11-14-7-3-1-4-8-14/h1-10,26H,11-13H2,(H2,25,27,28)
Definition date:	2015-09-11
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-(benzylamino)-3,5,6-trifluoro-4-[(2-phenylethyl)sulfanyl]benzenesulfonamide

5DU

5DU
Name:	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide
Formula:	C17 H17 F3 N2 O3 S2
SMILES:	Fc1c(c(c(F)c(c1NC2CCc3c2cccc3)S(=O)(=O)N)F)SCCO
InChi:	InChI=1S/C17H17F3N2O3S2/c18-12-13(19)17(27(21,24)25)15(14(20)16(12)26-8-7-23)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,24,25)/t11-/m0/s1
Definition date:	2015-09-11
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-3,5,6-trifluoro-4-[(2-hydroxyethyl)sulfanyl]benzenesulfonamide

5EF

5EF
Name:	3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:	C17 H17 F3 N2 O5 S2
SMILES:	OCCS(=O)(c1c(c(c(S(=O)(=O)N)c(F)c1NC2CCc3c2cccc3)F)F)=O
InChi:	InChI=1S/C17H17F3N2O5S2/c18-12-13(19)17(28(24,25)8-7-23)15(14(20)16(12)29(21,26)27)22-11-6-5-9-3-1-2-4-10(9)11/h1-4,11,22-23H,5-8H2,(H2,21,26,27)/t11-/m0/s1
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[(1S)-2,3-dihydro-1H-inden-1-ylamino]-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide

5EQ

5EQ
Name:	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid
Formula:	C12 H9 N O4
SMILES:	c1cc2nccc2cc1C([C@H]=C(C(=O)O)O)=O
InChi:	InChI=1S/C12H9NO4/c14-10(6-11(15)12(16)17)8-1-2-9-7(5-8)3-4-13-9/h1-6,13,15H,(H,16,17)/b11-6-
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2Z)-2-hydroxy-4-(1H-indol-5-yl)-4-oxobut-2-enoic acid

5ER

5ER
Name:	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid
Formula:	C12 H9 N O4
SMILES:	c2c(c1c(cccc1)n2)C([C@H]=C(C(O)=O)O)=O
InChi:	InChI=1S/C12H9NO4/c14-10(5-11(15)12(16)17)8-6-13-9-4-2-1-3-7(8)9/h1-6,13,15H,(H,16,17)/b11-5-
Definition date:	2015-09-16
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2Z)-2-hydroxy-4-(1H-indol-3-yl)-4-oxobut-2-enoic acid

5G1

5G1
Name:	2-chlorobenzohydrazide
Formula:	C7 H7 Cl N2 O
SMILES:	c1(ccccc1Cl)C(=O)NN
InChi:	InChI=1S/C7H7ClN2O/c8-6-4-2-1-3-5(6)7(11)10-9/h1-4H,9H2,(H,10,11)
Definition date:	2015-09-22
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-chlorobenzohydrazide

5GC

5GC
Name:	5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine
Formula:	C7 H13 N3 O2 S2
SMILES:	c1(c(c(SC)nn1)S(=O)(=O)C(C)C)N
InChi:	InChI=1S/C7H13N3O2S2/c1-4(2)14(11,12)5-6(8)9-10-7(5)13-3/h4H,1-3H3,(H3,8,9,10)
Definition date:	2015-09-23
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	5-(methylsulfanyl)-4-(propan-2-ylsulfonyl)-1H-pyrazol-3-amine

5GJ

5GJ
Name:	[(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone
Formula:	C15 H19 N O2
SMILES:	c1ccccc1C2(CC2)C(=O)N3CCCC(C3)O
InChi:	InChI=1S/C15H19NO2/c17-13-7-4-10-16(11-13)14(18)15(8-9-15)12-5-2-1-3-6-12/h1-3,5-6,13,17H,4,7-11H2/t13-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	[(3R)-3-hydroxypiperidin-1-yl](1-phenylcyclopropyl)methanone

5GL

5GL
Name:	4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one
Formula:	C13 H20 N2 O S
SMILES:	CCCN1C(=O)N=C(SC(C)C)C2=C1CCC2
InChi:	InChI=1S/C13H20N2OS/c1-4-8-15-11-7-5-6-10(11)12(14-13(15)16)17-9(2)3/h9H,4-8H2,1-3H3
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	4-propan-2-ylsulfanyl-1-propyl-6,7-dihydro-5~{H}-cyclopenta[d]pyrimidin-2-one

5GQ

5GQ
Name:	7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol
Formula:	C9 H12 N2 O
SMILES:	CC1=CN2C[CH](O)CN=C2C=C1
InChi:	InChI=1S/C9H12N2O/c1-7-2-3-9-10-4-8(12)6-11(9)5-7/h2-3,5,8,12H,4,6H2,1H3/t8-/m0/s1
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	7-methyl-3,4-dihydro-2~{H}-pyrido[1,2-a]pyrimidin-3-ol

5GY

5GY
Name:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
Formula:	C14 H22 F N4 O8 P2 S
SMILES:	Nc1c(cnc(C)n1)C[n+]2c(c(sc2C(O)CF)CCOP(=O)(O)OP(O)(=O)O)C
InChi:	InChI=1S/C14H21FN4O8P2S/c1-8-12(3-4-26-29(24,25)27-28(21,22)23)30-14(11(20)5-15)19(8)7-10-6-17-9(2)18-13(10)16/h6,11,20H,3-5,7H2,1-2H3,(H4-,16,17,18,21,22,23,24,25)/p+1/t11-/m1/s1
Definition date:	2015-09-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-[(1R)-2-fluoro-1-hydroxyethyl]-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

5HJ

5HJ
Name:	(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one
Formula:	C13 H15 N O2 S
SMILES:	c3(C1N(C(=O)CS1)C2CC2)ccc(cc3)OC
InChi:	InChI=1S/C13H15NO2S/c1-16-11-6-2-9(3-7-11)13-14(10-4-5-10)12(15)8-17-13/h2-3,6-7,10,13H,4-5,8H2,1H3/t13-/m1/s1
Definition date:	2015-09-25
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2R)-3-cyclopropyl-2-(4-methoxyphenyl)-1,3-thiazolidin-4-one

65S

65S
Name:	3-fluoro-2-oxopropanoic acid
Formula:	C3 H3 F O3
SMILES:	OC(=O)C(CF)=O
InChi:	InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
Definition date:	2016-02-01
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-fluoro-2-oxopropanoic acid

6FY

6FY
Name:	(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid
Formula:	C10 H19 N2 O7 P
SMILES:	CC[CH](O[PH](=O)CC[CH](N)C(O)=O)C(=O)NCC(O)=O
InChi:	InChI=1S/C10H19N2O7P/c1-2-7(9(15)12-5-8(13)14)19-20(18)4-3-6(11)10(16)17/h6-7,20H,2-5,11H2,1H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7+/m0/s1
Definition date:	2016-05-24
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2~{S})-2-azanyl-4-[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxyphosphonoyl-butanoic acid

TDN

TDN
Name:	2-[(2E)-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate
Formula:	C15 H24 N4 O8 P2 S
SMILES:	CCC(O)=C1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C15H24N4O8P2S/c1-4-12(20)15-19(8-11-7-17-10(3)18-14(11)16)9(2)13(30-15)5-6-26-29(24,25)27-28(21,22)23/h7,20H,4-6,8H2,1-3H3,(H,24,25)(H2,16,17,18)(H2,21,22,23)/b15-12+
Definition date:	2016-04-07
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2-[(2~{E})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-2-(1-oxidanylpropylidene)-1,3-thiazol-5-yl]ethyl phosphono hydrogen phosphate

8LC

8LC
Name:	N,N'-OCTANE-1,8-DIYLBIS(2,3-DIHYDROXYBENZAMIDE)
Formula:	C22 H28 N2 O6
SMILES:	Oc1cccc(C(=O)NCCCCCCCCNC(=O)c2cccc(O)c2O)c1O
InChi:	InChI=1S/C22H28N2O6/c25-17-11-7-9-15(19(17)27)21(29)23-13-5-3-1-2-4-6-14-24-22(30)16-10-8-12-18(26)20(16)28/h7-12,25-28H,1-6,13-14H2,(H,23,29)(H,24,30)
Definition date:	2015-08-19
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	N-[8-[[2,3-bis(oxidanyl)phenyl]carbonylamino]octyl]-2,3-bis(oxidanyl)benzamide

6RT

6RT
Name:	2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine
Formula:	C17 H16 N6
SMILES:	C1CN1c2nc(nc(n2)c3cccn3c4ccccc4)N5CC5
InChi:	InChI=1S/C17H16N6/c1-2-5-13(6-3-1)23-8-4-7-14(23)15-18-16(21-9-10-21)20-17(19-15)22-11-12-22/h1-8H,9-12H2
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine

6RU

6RU
Name:	~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine
Formula:	C17 H20 N6
SMILES:	CN(C)c1nc(nc(n1)c2cccn2c3ccccc3)N(C)C
InChi:	InChI=1S/C17H20N6/c1-21(2)16-18-15(19-17(20-16)22(3)4)14-11-8-12-23(14)13-9-6-5-7-10-13/h5-12H,1-4H3
Definition date:	2016-06-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine

6W6

6W6
Name:	3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid
Formula:	C9 H5 Cl2 N O2 S
SMILES:	OC(=O)c1sccc1n2c(Cl)ccc2Cl
InChi:	InChI=1S/C9H5Cl2NO2S/c10-6-1-2-7(11)12(6)5-3-4-15-8(5)9(13)14/h1-4H,(H,13,14)
Definition date:	2016-07-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-[2,5-bis(chloranyl)pyrrol-1-yl]thiophene-2-carboxylic acid

6XI

6XI
Name:	3-pyrrol-1-ylthiophene-2-carboxylic acid
Formula:	C9 H7 N O2 S
SMILES:	OC(=O)c1sccc1n2cccc2
InChi:	InChI=1S/C9H7NO2S/c11-9(12)8-7(3-6-13-8)10-4-1-2-5-10/h1-6H,(H,11,12)
Definition date:	2016-07-08
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-pyrrol-1-ylthiophene-2-carboxylic acid

70A

70A
Name:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione
Formula:	C34 H35 N9 O3
SMILES:	C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O
InChi:	InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione

70C

70C
Name:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid
Formula:	C37 H40 F N5 O5
SMILES:	C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O
InChi:	InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid

70D

70D
Name:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid
Formula:	C35 H36 F N5 O5
SMILES:	C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O
InChi:	InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1
Definition date:	2016-08-03
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid

72N

72N
Name:	3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole
Formula:	C12 H13 N3
SMILES:	Cc1nnc(C2CC2)n1c3ccccc3
InChi:	InChI=1S/C12H13N3/c1-9-13-14-12(10-7-8-10)15(9)11-5-3-2-4-6-11/h2-6,10H,7-8H2,1H3
Definition date:	2016-08-17
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	3-cyclopropyl-5-methyl-4-phenyl-1,2,4-triazole

ETU

ETU
Name:	(3R)-4-(2-{4-[1-(3-chloro[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-4-piperidinyl]phenoxy}ethyl)-1,3-dimethyl-2-piperazinone
Formula:	C24 H30 Cl N7 O2
SMILES:	C[CH]1N(CCOc2ccc(cc2)C3CCN(CC3)c4ccc5nnc(Cl)n5n4)CCN(C)C1=O
InChi:	InChI=1S/C24H30ClN7O2/c1-17-23(33)29(2)13-14-30(17)15-16-34-20-5-3-18(4-6-20)19-9-11-31(12-10-19)22-8-7-21-26-27-24(25)32(21)28-22/h3-8,17,19H,9-16H2,1-2H3/t17-/m1/s1
Definition date:	2015-08-20
Last modified:	2016-09-23
Release date:	2016-09-28
Identifier:	(3R)-4-[2-[4-[1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperidin-4-yl]phenoxy]ethyl]-1,3-dimethyl-piperazin-2-one

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