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6Z9

6Z9
Name:	3-[(1S)-1,2,3,4-Tetrahydronapthalen-1-ylamino)-2,5,6-trifluoro-4-[(2-hydroxyethyl)sulfonyl]benzenesulfonamide
Formula:	C18 H19 F3 N2 O5 S2
SMILES:	N[S](=O)(=O)c1c(F)c(F)c(c(N[CH]2CCCc3ccccc23)c1F)[S](=O)(=O)CCO
InChi:	InChI=1S/C18H19F3N2O5S2/c19-13-14(20)18(29(25,26)9-8-24)16(15(21)17(13)30(22,27)28)23-12-7-3-5-10-4-1-2-6-11(10)12/h1-2,4,6,12,23-24H,3,5,7-9H2,(H2,22,27,28)/t12-/m0/s1
Definition date:	2016-07-28
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	2,3,6-tris(fluoranyl)-4-(2-hydroxyethylsulfonyl)-5-[[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]amino]benzenesulfonamide

A7Y

A7Y
Name:	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide
Formula:	C29 H28 Cl N3 O2
SMILES:	c5(ccc(CN1CC(CC1)N(C)C(c4c2ccccc2nc(c3cc(ccc3)OC)c4)=O)cc5)Cl
InChi:	InChI=1S/C29H28ClN3O2/c1-32(23-14-15-33(19-23)18-20-10-12-22(30)13-11-20)29(34)26-17-28(21-6-5-7-24(16-21)35-2)31-27-9-4-3-8-25(26)27/h3-13,16-17,23H,14-15,18-19H2,1-2H3/t23-/m1/s1
Definition date:	2017-07-10
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	N-{(3R)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)-N-methylquinoline-4-carboxamide

P94

P94
Name:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile
Formula:	C19 H18 N4
SMILES:	N#Cc3ccc(CCNCc1cc2c(cc1)ccc(N)n2)cc3
InChi:	InChI=1S/C19H18N4/c20-12-15-3-1-14(2-4-15)9-10-22-13-16-5-6-17-7-8-19(21)23-18(17)11-16/h1-8,11,22H,9-10,13H2,(H2,21,23)
Definition date:	2017-05-24
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-(2-{[(2-aminoquinolin-7-yl)methyl]amino}ethyl)benzonitrile

99E

99E
Name:	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide
Formula:	C21 H22 N2 O4
SMILES:	CCc1c([nH]c(C)c1C(C)=O)C(=O)NCc2c(O)ccc3cccc(O)c23
InChi:	InChI=1S/C21H22N2O4/c1-4-14-18(12(3)24)11(2)23-20(14)21(27)22-10-15-16(25)9-8-13-6-5-7-17(26)19(13)15/h5-9,23,25-26H,4,10H2,1-3H3,(H,22,27)
Definition date:	2017-04-28
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	~{N}-[[2,8-bis(oxidanyl)naphthalen-1-yl]methyl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide

P64

P64
Name:	7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine
Formula:	C20 H24 N4
SMILES:	CN(c1ccc(cc1)CCNCc2cc3c(cc2)ccc(N)n3)C
InChi:	InChI=1S/C20H24N4/c1-24(2)18-8-4-15(5-9-18)11-12-22-14-16-3-6-17-7-10-20(21)23-19(17)13-16/h3-10,13,22H,11-12,14H2,1-2H3,(H2,21,23)
Definition date:	2017-05-24
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	7-[({2-[4-(dimethylamino)phenyl]ethyl}amino)methyl]quinolin-2-amine

K86

K86
Name:	4-tert-butyl-N-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide
Formula:	C27 H29 N5 O6 S
SMILES:	COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCO)c4ncccn4
InChi:	InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)
Definition date:	2017-03-09
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-~{tert}-butyl-~{N}-[6-(2-hydroxyethyloxy)-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]benzenesulfonamide

K87

K87
Name:	3-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-N-(2,6-dimethylphenyl)propanamide
Formula:	C36 H38 N6 O6 S
SMILES:	COc1ccccc1Oc2c(N[S](=O)(=O)c3ccc(cc3)C(C)(C)C)nc(nc2OCCC(=O)Nc4c(C)cccc4C)c5ncccn5
InChi:	InChI=1S/C36H38N6O6S/c1-23-11-9-12-24(2)30(23)39-29(43)19-22-47-35-31(48-28-14-8-7-13-27(28)46-6)32(40-34(41-35)33-37-20-10-21-38-33)42-49(44,45)26-17-15-25(16-18-26)36(3,4)5/h7-18,20-21H,19,22H2,1-6H3,(H,39,43)(H,40,41,42)
Definition date:	2017-03-09
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	3-[6-[(4-~{tert}-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-pyrimidin-4-yl]oxy-~{N}-(2,6-dimethylphenyl)propanamide

8VS

8VS
Name:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide
Formula:	C34 H39 Br N4 O4
SMILES:	N(C(C(c1ccccc1)C2CCCCC2)=O)C(C(=O)NC(C(=O)NC)Cc3cc(ccc3)Br)Cc4ccc(cc4)C(=O)N
InChi:	InChI=1S/C34H39BrN4O4/c1-37-32(41)28(21-23-9-8-14-27(35)19-23)38-33(42)29(20-22-15-17-26(18-16-22)31(36)40)39-34(43)30(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2,4-5,8-11,14-19,25,28-30H,3,6-7,12-13,20-21H2,1H3,(H2,36,40)(H,37,41)(H,38,42)(H,39,43)/t28-,29-,30-/m0/s1
Definition date:	2017-03-07
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-carbamoyl-N-[(2R)-2-cyclohexyl-2-phenylacetyl]-L-phenylalanyl-3-bromo-N-methyl-L-phenylalaninamide

V26

V26
Name:	2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide
Formula:	C15 H15 F3 N2 O4 S2
SMILES:	CNc1c(F)c(c(F)c(F)c1[S](=O)(=O)CCc2ccccc2)[S](N)(=O)=O
InChi:	InChI=1S/C15H15F3N2O4S2/c1-20-13-12(18)14(26(19,23)24)10(16)11(17)15(13)25(21,22)8-7-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H2,19,23,24)
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	2,3,6-tris(fluoranyl)-5-(methylamino)-4-(2-phenylethylsulfonyl)benzenesulfonamide

V49

V49
Name:	4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
Formula:	C13 H6 F4 N2 O2 S3
SMILES:	N[S](=O)(=O)c1c(F)c(F)c(Sc2sc3ccccc3n2)c(F)c1F
InChi:	InChI=1S/C13H6F4N2O2S3/c14-7-9(16)12(24(18,20)21)10(17)8(15)11(7)23-13-19-5-3-1-2-4-6(5)22-13/h1-4H,(H2,18,20,21)
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-(1,3-benzothiazol-2-ylsulfanyl)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

V51

V51
Name:	4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide
Formula:	C16 H18 F4 N2 O2 S
SMILES:	N[S](=O)(=O)c1c(F)c(F)c(NC23CC4CC(CC(C4)C2)C3)c(F)c1F
InChi:	InChI=1S/C16H18F4N2O2S/c17-10-12(19)15(25(21,23)24)13(20)11(18)14(10)22-16-4-7-1-8(5-16)3-9(2-7)6-16/h7-9,22H,1-6H2,(H2,21,23,24)/t7-,8+,9-,16-
Definition date:	2016-07-27
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	4-(1-adamantylamino)-2,3,5,6-tetrakis(fluoranyl)benzenesulfonamide

Y55

Y55
Name:	7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione
Formula:	C13 H9 N O4
SMILES:	N1(O)C(=O)c3c(CC1=O)ccc(c2occc2)c3
InChi:	InChI=1S/C13H9NO4/c15-12-7-8-3-4-9(11-2-1-5-18-11)6-10(8)13(16)14(12)17/h1-6,17H,7H2
Definition date:	2017-02-21
Last modified:	2017-08-11
Release date:	2017-08-16
Identifier:	7-(furan-2-yl)-2-hydroxyisoquinoline-1,3(2H,4H)-dione

LAA

LAA
Name:	(3R)-3-hydroxy-L-alpha-asparagine
Formula:	C4 H8 N2 O4
SMILES:	O=C(N)C(N)C(O)C(=O)O
InChi:	InChI=1S/C4H8N2O4/c5-1(3(6)8)2(7)4(9)10/h1-2,7H,5H2,(H2,6,8)(H,9,10)/t1-,2+/m0/s1
Definition date:	2008-03-26
Last modified:	2017-08-09
Identifier:	(3R)-3-hydroxy-L-alpha-asparagine

81V

81V
Name:	N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide
Formula:	C25 H27 F2 N3 O5
SMILES:	c3c(C#Cc1ccc(C(=O)NC(C(=O)NO)C(C)(O)C(F)F)cc1)ccc(CN2CCOCC2)c3
InChi:	InChI=1S/C25H27F2N3O5/c1-25(33,24(26)27)21(23(32)29-34)28-22(31)20-10-8-18(9-11-20)3-2-17-4-6-19(7-5-17)16-30-12-14-35-15-13-30/h4-11,21,24,33-34H,12-16H2,1H3,(H,28,31)(H,29,32)/t21-,25+/m1/s1
Definition date:	2016-12-14
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	N-[(2S,3S)-4,4-difluoro-3-hydroxy-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-({4-[(morpholin-4-yl)methyl]phenyl}ethynyl)benzamide

7A2

7A2
Name:	3-C-carboxy-2-deoxy-L-threo-pentaric acid
Formula:	C6 H8 O8
SMILES:	C(CC(C(O)C(O)=O)(C(=O)O)O)(=O)O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6-/m0/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-L-threo-pentaric acid

7A3

7A3
Name:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid
Formula:	C6 H8 O8
SMILES:	OC(CC(=O)O)(C(C(O)=O)O)C(O)=O
InChi:	InChI=1S/C6H8O8/c7-2(8)1-6(14,5(12)13)3(9)4(10)11/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13)/t3-,6+/m1/s1
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-C-carboxy-2-deoxy-D-erythro-pentaric acid

7A4

7A4
Name:	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid
Formula:	C22 H21 F O2
SMILES:	c3(ccc(/C=C2/C(C)=C(CC(O)=O)c1cc(ccc12)F)cc3)C(C)C
InChi:	InChI=1S/C22H21FO2/c1-13(2)16-6-4-15(5-7-16)10-19-14(3)20(12-22(24)25)21-11-17(23)8-9-18(19)21/h4-11,13H,12H2,1-3H3,(H,24,25)/b19-10-
Definition date:	2016-09-20
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(1Z)-5-fluoro-2-methyl-1-{[4-(propan-2-yl)phenyl]methylidene}-1H-inden-3-yl]acetic acid

7B1

7B1
Name:	N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide
Formula:	C14 H11 N3 O4 S
SMILES:	c1ccc(cc1)C(Nc3oc2ccc(cc2n3)S(N)(=O)=O)=O
InChi:	InChI=1S/C14H11N3O4S/c15-22(19,20)10-6-7-12-11(8-10)16-14(21-12)17-13(18)9-4-2-1-3-5-9/h1-8H,(H2,15,19,20)(H,16,17,18)
Definition date:	2016-09-27
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	N-(5-sulfamoyl-1,3-benzoxazol-2-yl)benzamide

7B2

7B2
Name:	4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde
Formula:	C27 H29 Cl N9 O
SMILES:	Cn1c(C)c(C=O)c(c1C)c2nnc3n2ncc4c(C)n(C)c(C[n+]5cc6c(C)n(C)c(C)c6c(Cl)n5)c34
InChi:	InChI=1S/C27H29ClN9O/c1-13-18-9-29-37-26(23-17(5)34(7)15(3)20(23)12-38)30-31-27(37)24(18)21(35(13)8)11-36-10-19-14(2)33(6)16(4)22(19)25(28)32-36/h9-10,12H,11H2,1-8H3/q+1
Definition date:	2016-09-27
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde

7B3

7B3
Name:	4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
Formula:	C10 H13 N3 O
SMILES:	COc1nncc2c(C)n(C)c(C)c12
InChi:	InChI=1S/C10H13N3O/c1-6-8-5-11-12-10(14-4)9(8)7(2)13(6)3/h5H,1-4H3
Definition date:	2016-09-27
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	4-methoxy-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine

7B4

7B4
Name:	4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine
Formula:	C9 H10 Cl N3
SMILES:	Cn1c(C)c2cnnc(Cl)c2c1C
InChi:	InChI=1S/C9H10ClN3/c1-5-7-4-11-12-9(10)8(7)6(2)13(5)3/h4H,1-3H3
Definition date:	2016-09-27
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	4-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazine

7CG

7CG
Name:	2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Formula:	C16 H14 Br2 N2 O3 S
SMILES:	c3c(S(=O)(Nc1cc(ccc1)N2CCCC2=O)=O)c(Br)ccc3Br
InChi:	InChI=1S/C16H14Br2N2O3S/c17-11-6-7-14(18)15(9-11)24(22,23)19-12-3-1-4-13(10-12)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
Definition date:	2016-10-04
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2,5-dibromo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide

7CM

7CM
Name:	3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Formula:	C16 H14 Cl F N2 O3 S
SMILES:	c2c(NS(=O)(c1ccc(c(c1)Cl)F)=O)cccc2N3CCCC3=O
InChi:	InChI=1S/C16H14ClFN2O3S/c17-14-10-13(6-7-15(14)18)24(22,23)19-11-3-1-4-12(9-11)20-8-2-5-16(20)21/h1,3-4,6-7,9-10,19H,2,5,8H2
Definition date:	2016-10-04
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-chloro-4-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide

7CN

7CN
Name:	3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide
Formula:	C16 H13 Br N2 O3 S
SMILES:	C3C(N(c2cccc(NS(=O)(=O)c1cccc(Br)c1)c2)C=C3)=O
InChi:	InChI=1S/C16H13BrN2O3S/c17-12-4-1-7-15(10-12)23(21,22)18-13-5-2-6-14(11-13)19-9-3-8-16(19)20/h1-7,9-11,18H,8H2
Definition date:	2016-10-04
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-bromo-N-[3-(2-oxo-2,3-dihydro-1H-pyrrol-1-yl)phenyl]benzene-1-sulfonamide

QZQ

QZQ
Name:	Betulinic Acid
Formula:	C30 H46 O3
SMILES:	CC(=C)[CH]1CC[C]2(CC[C]3(C)[CH](CC[CH]4[C]5(C)C=C[CH](O)C(C)(C)[CH]5CC[C]34C)[CH]12)C(O)=O
InChi:	InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h12-13,19-24,31H,1,8-11,14-17H2,2-7H3,(H,32,33)/t19-,20+,21+,22+,23-,24+,27-,28+,29+,30-/m0/s1
Definition date:	2016-08-26
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(1~{R},3~{a}~{S},5~{a}~{R},5~{b}~{R},7~{a}~{S},9~{S},11~{a}~{R},11~{b}~{R},13~{a}~{R},13~{b}~{R})-5~{a},5~{b},8,8,11~{a}-pentamethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7~{a},9,11~{b},12,13,13~{a},13~{b}-tetradecahydrocyclopenta[a]chrysene-3~{a}-carboxylic acid

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