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DXK

DXK
Name:	1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C11 H10 N6
SMILES:	Cn1ncc2c(N)nc(nc12)c3cccnc3
InChi:	InChI=1S/C11H10N6/c1-17-11-8(6-14-17)9(12)15-10(16-11)7-3-2-4-13-5-7/h2-6H,1H3,(H2,12,15,16)
Definition date:	2018-02-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	1-methyl-6-pyridin-3-yl-pyrazolo[3,4-d]pyrimidin-4-amine

E7D

E7D
Name:	N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide
Formula:	C20 H29 N3 O6
SMILES:	CCCCCC(CN(CO)O)C(=O)NCNC(=O)c2cc1c(c(ccc1)OC)o2
InChi:	InChI=1S/C20H29N3O6/c1-3-4-5-7-15(11-23(27)13-24)19(25)21-12-22-20(26)17-10-14-8-6-9-16(28-2)18(14)29-17/h6,8-10,15,24,27H,3-5,7,11-13H2,1-2H3,(H,21,25)(H,22,26)/t15-/m1/s1
Definition date:	2017-12-06
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N-({[(2R)-2-{[hydroxy(hydroxymethyl)amino]methyl}heptanoyl]amino}methyl)-7-methoxy-1-benzofuran-2-carboxamide

4IB

4IB
Name:	TETRAIODOBISPHENOLA
Formula:	C15 H12 I4 O2
SMILES:	CC(C)(c1cc(I)c(O)c(I)c1)c2cc(I)c(O)c(I)c2
InChi:	InChI=1S/C15H12I4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
Definition date:	2016-11-24
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-[2-[3,5-bis(iodanyl)-4-oxidanyl-phenyl]propan-2-yl]-2,6-bis(iodanyl)phenol

E8J

E8J
Name:	(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
Formula:	C21 H31 N5 O5
SMILES:	C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)Nc3nccnc3OC)CCCCC
InChi:	InChI=1S/C21H31N5O5/c1-3-4-5-6-14(12-16(27)25-30)21(29)26-15-8-7-13(11-15)17(26)19(28)24-18-20(31-2)23-10-9-22-18/h9-10,13-15,17,30H,3-8,11-12H2,1-2H3,(H,25,27)(H,22,24,28)/t13-,14+,15+,17-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-N-(3-methoxypyrazin-2-yl)-2-azabicyclo[2.2.1]heptane-3-carboxamide

E8M

E8M
Name:	(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide
Formula:	C17 H30 N4 O3
SMILES:	C(N(C)C)c1nc(on1)C(CCCC2CCCCC2)CC(NO)=O
InChi:	InChI=1S/C17H30N4O3/c1-21(2)12-15-18-17(24-20-15)14(11-16(22)19-23)10-6-9-13-7-4-3-5-8-13/h13-14,23H,3-12H2,1-2H3,(H,19,22)/t14-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(3S)-6-cyclohexyl-3-{3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl}-N-hydroxyhexanamide

E8P

E8P
Name:	(2~{S})-2-[[(1~{R},3~{S},4~{S})-2-[(2~{R})-2-[2-(oxidanylamino)-2-oxidanylidene-ethyl]heptanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]carbonylamino]-2-phenyl-ethanoic acid
Formula:	C24 H33 N3 O6
SMILES:	C(CC(NO)=O)(C(=O)N2C1CCC(C1)C2C(=O)NC(C(O)=O)c3ccccc3)CCCCC
InChi:	InChI=1S/C24H33N3O6/c1-2-3-5-10-17(14-19(28)26-33)23(30)27-18-12-11-16(13-18)21(27)22(29)25-20(24(31)32)15-8-6-4-7-9-15/h4,6-9,16-18,20-21,33H,2-3,5,10-14H2,1H3,(H,25,29)(H,26,28)(H,31,32)/t16-,17+,18+,20-,21-/m0/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(2S)-({[(1R,3S,4S)-2-{(2R)-2-[2-(hydroxyamino)-2-oxoethyl]heptanoyl}-2-azabicyclo[2.2.1]heptan-3-yl]carbonyl}amino)(phenyl)acetic acid (non-preferred name)

E8S

E8S
Name:	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide
Formula:	C22 H22 N2 O7 S2
SMILES:	c1cc(ccc1OC)S(=O)(N(C(Cc2cccs2)C(NO)=O)Cc4ccc3OCOc3c4)=O
InChi:	InChI=1S/C22H22N2O7S2/c1-29-16-5-7-18(8-6-16)33(27,28)24(13-15-4-9-20-21(11-15)31-14-30-20)19(22(25)23-26)12-17-3-2-10-32-17/h2-11,19,26H,12-14H2,1H3,(H,23,25)/t19-/m1/s1
Definition date:	2017-12-13
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N~2~-[(2H-1,3-benzodioxol-5-yl)methyl]-N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-3-thiophen-2-yl-D-alaninamide

EKJ

EKJ
Name:	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium
Formula:	C23 H25 N3 O2 S
SMILES:	c4(Cc1cc[n+](C)c2ccccc12)[n+](CC(NCCOC)=O)c3c(cccc3)s4
InChi:	InChI=1S/C23H24N3O2S/c1-25-13-11-17(18-7-3-4-8-19(18)25)15-23-26(16-22(27)24-12-14-28-2)20-9-5-6-10-21(20)29-23/h3-11,13H,12,14-16H2,1-2H3/q+1/p+1
Definition date:	2018-01-18
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	4-[(3-{2-[(2-methoxyethyl)amino]-2-oxoethyl}-1,3-benzothiazol-3-ium-2-yl)methyl]-1-methylquinolin-1-ium

EKM

EKM
Name:	1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium
Formula:	C21 H20 N2 S
SMILES:	C[n+]4ccc([C@H]=[C@H]Cc2sc1ccccc1[n+]2C)c3c4cccc3
InChi:	InChI=1S/C21H20N2S/c1-22-15-14-16(17-9-3-4-10-18(17)22)8-7-13-21-23(2)19-11-5-6-12-20(19)24-21/h3-12,14-15H,13H2,1-2H3/q+2/b8-7+
Definition date:	2018-01-18
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	1-methyl-4-[(1E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-1-en-1-yl]quinolin-1-ium

EOK

EOK
Name:	(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide
Formula:	C13 H15 N3 O2 S
SMILES:	CC(=O)N=C1NN(C(C)=O)[C](C)(S1)c2ccccc2
InChi:	InChI=1S/C13H15N3O2S/c1-9(17)14-12-15-16(10(2)18)13(3,19-12)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-/m0/s1
Definition date:	2018-04-04
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(~{N}~{Z})-~{N}-[(5~{S})-4-ethanoyl-5-methyl-5-phenyl-1,3,4-thiadiazolidin-2-ylidene]ethanamide

EVV

EVV
Name:	N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid
Formula:	C30 H40 N4 O11
SMILES:	C(C(CC)N(O)C=O)(CCCCC)C(NCNC(=O)c1ccc(o1)c2ccc(C(=O)NC(C(O)=O)CC(=O)O)c(c2)OCC)=O
InChi:	InChI=1S/C30H40N4O11/c1-4-7-8-9-19(22(5-2)34(43)17-35)27(38)31-16-32-29(40)24-13-12-23(45-24)18-10-11-20(25(14-18)44-6-3)28(39)33-21(30(41)42)15-26(36)37/h10-14,17,19,21-22,43H,4-9,15-16H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,36,37)(H,41,42)/t19-,21+,22-/m1/s1
Definition date:	2018-02-05
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	N-(2-ethoxy-4-{5-[({[(2R)-2-{(1R)-1-[formyl(hydroxy)amino]propyl}heptanoyl]amino}methyl)carbamoyl]furan-2-yl}benzene-1-carbonyl)-L-aspartic acid

EZK

EZK
Name:	[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium
Formula:	C19 H22 Cl N7 O
SMILES:	Clc1cc(NC(=O)c2ccc(cc2)[NH+]=C3NCCN3)ccc1[NH+]=C4NCCN4
InChi:	InChI=1S/C19H20ClN7O/c20-15-11-14(5-6-16(15)27-19-23-9-10-24-19)25-17(28)12-1-3-13(4-2-12)26-18-21-7-8-22-18/h1-6,11H,7-10H2,(H,25,28)(H2,21,22,26)(H2,23,24,27)/p+2
Definition date:	2018-05-10
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	[4-[(3-chloranyl-4-imidazolidin-2-ylideneazaniumyl-phenyl)carbamoyl]phenyl]-imidazolidin-2-ylidene-azanium

F4E

F4E
Name:	methyl 4~{H}-furo[3,2-b]pyrrole-5-carboxylate
Formula:	C8 H7 N O3
SMILES:	COC(=O)c1[nH]c2ccoc2c1
InChi:	InChI=1S/C8H7NO3/c1-11-8(10)6-4-7-5(9-6)2-3-12-7/h2-4,9H,1H3
Definition date:	2018-05-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	methyl 4~{H}-furo[3,2-b]pyrrole-5-carboxylate

F4K

F4K
Name:	(4-pyrrol-1-ylphenyl)methanol
Formula:	C11 H11 N O
SMILES:	OCc1ccc(cc1)n2cccc2
InChi:	InChI=1S/C11H11NO/c13-9-10-3-5-11(6-4-10)12-7-1-2-8-12/h1-8,13H,9H2
Definition date:	2018-05-28
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	(4-pyrrol-1-ylphenyl)methanol

F7B

F7B
Name:	6-chloranyl-2,3-dihydrothiochromen-4-one
Formula:	C9 H7 Cl O S
SMILES:	Clc1ccc2SCCC(=O)c2c1
InChi:	InChI=1S/C9H7ClOS/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-2,5H,3-4H2
Definition date:	2018-06-06
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	6-chloranyl-2,3-dihydrothiochromen-4-one

FEW

FEW
Name:	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide
Formula:	C31 H31 F3 N6 O
SMILES:	CC(C)c1ccc(cc1C#Cc2cnc3cnccn23)C(=O)Nc4cc(CN5CCN(C)CC5)cc(c4)C(F)(F)F
InChi:	InChI=1S/C31H31F3N6O/c1-21(2)28-7-5-24(16-23(28)4-6-27-18-36-29-19-35-8-9-40(27)29)30(41)37-26-15-22(14-25(17-26)31(32,33)34)20-39-12-10-38(3)11-13-39/h5,7-9,14-19,21H,10-13,20H2,1-3H3,(H,37,41)
Definition date:	2018-06-25
Last modified:	2018-08-03
Release date:	2018-08-08
Identifier:	3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)-~{N}-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-4-propan-2-yl-benzamide

GFJ

GFJ
Name:	4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine
Formula:	C24 H15 F3 N8
SMILES:	n3c5c(n(c1c2c(ncc1)c(ccc2F)F)c3C)cc(c4c(c(N)ncc4)F)cc5c6nncn6
InChi:	InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34)
Definition date:	2018-05-21
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine

GRQ

GRQ
Name:	Geranaldehyde
Formula:	C10 H16 O
SMILES:	CC(C)=CCCC(C)=CC=O
InChi:	InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7+
Definition date:	2016-12-09
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	(2~{E})-3,7-dimethylocta-2,6-dienal

H5J

H5J
Name:	5-nitro-1,2-benzoxazole
Formula:	C7 H4 N2 O3
SMILES:	O=N(c2cc1cnoc1cc2)=O
InChi:	InChI=1S/C7H4N2O3/c10-9(11)6-1-2-7-5(3-6)4-8-12-7/h1-4H
Definition date:	2018-06-11
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	5-nitro-1,2-benzoxazole

7KM

7KM
Name:	4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide
Formula:	C20 H17 F N2 O3 S
SMILES:	c3c(c2cc(C(=O)NNS(c1ccccc1)(=O)=O)c(c(C)c2)F)cccc3
InChi:	InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)
Definition date:	2016-11-04
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-fluoro-5-methyl-N'-(phenylsulfonyl)[1,1'-biphenyl]-3-carbohydrazide

7L1

7L1
Name:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate
Formula:	C23 H38 N7 O17 P3 S
SMILES:	C(COP(OP(OCC1C(O)C(C(O1)n2cnc3c2ncnc3N)OP(O)(O)=O)(O)=O)(O)=O)(C)(C)C(C(=O)NCCC(NCCSC(C)=O)=O)O
InChi:	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-16(33)17(46-48(36,37)38)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Definition date:	2016-11-07
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	S-{(3S,5R,9R)-1-[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} ethanethioate

9RT

9RT
Name:	4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide
Formula:	C13 H15 N3 O2 S
SMILES:	NCc1ccc(cc1)[S](=O)(=O)NCc2ccccn2
InChi:	InChI=1S/C13H15N3O2S/c14-9-11-4-6-13(7-5-11)19(17,18)16-10-12-3-1-2-8-15-12/h1-8,16H,9-10,14H2
Definition date:	2017-07-05
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	4-(aminomethyl)-~{N}-(pyridin-2-ylmethyl)benzenesulfonamide

9UK

9UK
Name:	cobaltcarborane
Formula:	C5 H5 B18 Co N2 O2 S
SMILES:	B[B]123B4B5[C]67[B+]48[B]19[B]2([B-]689)[C]7%10B3[Co]5%10%11B%12[C]%13(CN[S](N)(=O)=O)[B-]%14%15[B+]%16%17[C]%13%18B%19[B]%20%21%22B%11[B]%12%14%20[B]%15%16%21[B]%17%18%19%22
InChi:	InChI=1S/C3H5B9N2O2S.C2HB9.Co/c13-17(15,16)14-1-2-3-6-9(3)8(3)7(2)10(4-2)5-11(6,9,10)12(7,8,9)10
Definition date:	2017-07-14
Last modified:	2018-07-27
Release date:	2018-08-01

6JC

6JC
Name:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
Formula:	C12 H11 N3 O
SMILES:	c1(cc2ccnc2nc1)c3c(noc3C)C
InChi:	InChI=1S/C12H11N3O/c1-7-11(8(2)16-15-7)10-5-9-3-4-13-12(9)14-6-10/h3-6H,1-2H3,(H,13,14)
Definition date:	2016-04-14
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

6JE

6JE
Name:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
Formula:	C25 H22 Cl N5 O2 S
SMILES:	Cc4nnc5C(CC(=O)Nc1ccc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n45
InChi:	InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
Definition date:	2016-04-14
Last modified:	2018-07-27
Release date:	2018-08-01
Identifier:	2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide

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