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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

7CJ

7CJ
Name:	3-fluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Formula:	C16 H15 F N2 O3 S
SMILES:	C3CCN(c2cccc(NS(=O)(c1cccc(c1)F)=O)c2)C3=O
InChi:	InChI=1S/C16H15FN2O3S/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/h1-2,4-7,10-11,18H,3,8-9H2
Definition date:	2016-10-04
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-fluoro-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

7CO

7CO
Name:	2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide
Formula:	C16 H14 F2 N2 O3 S
SMILES:	c2c(NS(=O)(c1c(F)cccc1F)=O)cccc2N3CCCC3=O
InChi:	InChI=1S/C16H14F2N2O3S/c17-13-6-2-7-14(18)16(13)24(22,23)19-11-4-1-5-12(10-11)20-9-3-8-15(20)21/h1-2,4-7,10,19H,3,8-9H2
Definition date:	2016-10-04
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2,6-difluoro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzene-1-sulfonamide

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

83R

83R
Name:	dibenzothiophene
Formula:	C12 H8 S
SMILES:	s1c2ccccc2c3ccccc13
InChi:	InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H
Definition date:	2017-04-05
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	dibenzothiophene

83U

83U
Name:	dibenzothiophene 5-oxide
Formula:	C12 H8 O S
SMILES:	O=[S]1c2ccccc2c3ccccc13
InChi:	InChI=1S/C12H8OS/c13-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8H
Definition date:	2017-04-06
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	dibenzothiophene 5-oxide

9QK

9QK
Name:	2-(3-fluorophenyl)quinoline-4-carboxylic acid
Formula:	C16 H10 F N O2
SMILES:	OC(=O)c1cc(nc2ccccc12)c3cccc(F)c3
InChi:	InChI=1S/C16H10FNO2/c17-11-5-3-4-10(8-11)15-9-13(16(19)20)12-6-1-2-7-14(12)18-15/h1-9H,(H,19,20)
Definition date:	2017-06-28
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2-(3-fluorophenyl)quinoline-4-carboxylic acid

9QT

9QT
Name:	2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid
Formula:	C16 H9 Cl F N O2
SMILES:	OC(=O)c1cc(nc2ccccc12)c3cc(F)cc(Cl)c3
InChi:	InChI=1S/C16H9ClFNO2/c17-10-5-9(6-11(18)7-10)15-8-13(16(20)21)12-3-1-2-4-14(12)19-15/h1-8H,(H,20,21)
Definition date:	2017-06-29
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	2-(3-chloranyl-5-fluoranyl-phenyl)quinoline-4-carboxylic acid

LS8

LS8
Name:	4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide
Formula:	C19 H17 N3 O4 S
SMILES:	COc1cc(ccc1[S](=O)(=O)Nc2ccc3N(C)C(=O)C(=Cc3c2)C)C#N
InChi:	InChI=1S/C19H17N3O4S/c1-12-8-14-10-15(5-6-16(14)22(2)19(12)23)21-27(24,25)18-7-4-13(11-20)9-17(18)26-3/h4-10,21H,1-3H3
Definition date:	2017-01-26
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	4-cyano-~{N}-(1,3-dimethyl-2-oxidanylidene-quinolin-6-yl)-2-methoxy-benzenesulfonamide

MJC

MJC
Name:	dolichyl phosphate mannose
Formula:	C61 H103 O9 P
SMILES:	C[CH](CCO[P](O)(=O)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C61H103O9P/c1-46(2)23-13-24-47(3)25-14-26-48(4)27-15-28-49(5)29-16-30-50(6)31-17-32-51(7)33-18-34-52(8)35-19-36-53(9)37-20-38-54(10)39-21-40-55(11)41-22-42-56(12)43-44-68-71(66,67)70-61-60(65)59(64)58(63)57(45-62)69-61/h23,25,27,29,31,33,35,37,39,41,56-65H,13-22,24,26,28,30,32,34,36,38,40,42-45H2,1-12H3,(H,66,67)/b47-25+,48-27?,49-29-,50-31?,51-33+,52-35+,53-37+,54-39-,55-41?/t56-,57-,58-,59+,60+,61+/m1/s1
Definition date:	2016-12-08
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] [(3~{R},14~{E},18~{E},22~{E},30~{Z},34~{E},38~{E})-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-6,10,14,18,22,26,30,34,38,42-decaenyl] hydrogen phosphate

O2S

O2S
Name:	(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid
Formula:	C8 H16 O2 S
SMILES:	CC(C)C[CH]([CH](C)S)C(O)=O
InChi:	InChI=1S/C8H16O2S/c1-5(2)4-7(6(3)11)8(9)10/h5-7,11H,4H2,1-3H3,(H,9,10)/t6-,7-/m0/s1
Definition date:	2017-07-31
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(2~{R})-4-methyl-2-[(1~{S})-1-sulfanylethyl]pentanoic acid

A9Y

A9Y
Name:	(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one
Formula:	C19 H14 N4 O3
SMILES:	c1c2c(ccc1)C(OC2=O)c3c(C)nn(c3O)c5nc4ccccc4n5
InChi:	InChI=1S/C19H14N4O3/c1-10-15(16-11-6-2-3-7-12(11)18(25)26-16)17(24)23(22-10)19-20-13-8-4-5-9-14(13)21-19/h2-9,16,24H,1H3,(H,20,21)/t16-/m1/s1
Definition date:	2017-07-13
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(3R)-3-[1-(1H-benzimidazol-2-yl)-5-hydroxy-3-methyl-1H-pyrazol-4-yl]-2-benzofuran-1(3H)-one

P6A

P6A
Name:	3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole
Formula:	C14 H10 Cl N O2
SMILES:	Cc2c(c(c1oc(cc1)Cl)no2)c3ccccc3
InChi:	InChI=1S/C14H10ClNO2/c1-9-13(10-5-3-2-4-6-10)14(16-18-9)11-7-8-12(15)17-11/h2-8H,1H3
Definition date:	2016-12-09
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-(5-chlorofuran-2-yl)-5-methyl-4-phenyl-1,2-oxazole

69C

69C
Name:	(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one
Formula:	C17 H15 N3 O S2
SMILES:	S(C)c2c4c(c(c1nncc1)s2)CC(c3ccccc3)NC4=O
InChi:	InChI=1S/C17H15N3OS2/c1-22-17-14-11(15(23-17)12-7-8-18-20-12)9-13(19-16(14)21)10-5-3-2-4-6-10/h2-8,13H,9H2,1H3,(H,18,20)(H,19,21)/t13-/m1/s1
Definition date:	2016-02-19
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	(6R)-3-(methylsulfanyl)-6-phenyl-1-(1H-pyrazol-3-yl)-6,7-dihydrothieno[3,4-c]pyridin-4(5H)-one

6EX

6EX
Name:	1-(1H-imidazol-1-yl)ethan-1-one
Formula:	C5 H6 N2 O
SMILES:	CC(n1cncc1)=O
InChi:	InChI=1S/C5H6N2O/c1-5(8)7-3-2-6-4-7/h2-4H,1H3
Definition date:	2016-03-24
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	1-(1H-imidazol-1-yl)ethan-1-one

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

8CC

8CC
Name:	N-methyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
Formula:	C11 H11 N3 O
SMILES:	CNC(=O)c1[nH]cc(c1)c2ccncc2
InChi:	InChI=1S/C11H11N3O/c1-12-11(15)10-6-9(7-14-10)8-2-4-13-5-3-8/h2-7,14H,1H3,(H,12,15)
Definition date:	2017-06-08
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	~{N}-methyl-4-pyridin-4-yl-1~{H}-pyrrole-2-carboxamide

8D6

8D6
Name:	3-chloranyl-4-pyridin-4-yl-1H-pyrrole-2-carboxamide
Formula:	C10 H8 Cl N3 O
SMILES:	NC(=O)c1[nH]cc(c1Cl)c2ccncc2
InChi:	InChI=1S/C10H8ClN3O/c11-8-7(5-14-9(8)10(12)15)6-1-3-13-4-2-6/h1-5,14H,(H2,12,15)
Definition date:	2017-06-14
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	3-chloranyl-4-pyridin-4-yl-1~{H}-pyrrole-2-carboxamide

93Z

93Z
Name:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula:	C7 H14 O9 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7+/m1/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(1~{S},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

945

945
Name:	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate
Formula:	C7 H14 O9 S
SMILES:	OC[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O
InChi:	InChI=1S/C7H14O9S/c8-1-2-3(9)4(10)5(11)6(12)7(2)16-17(13,14)15/h2-12H,1H2,(H,13,14,15)/t2-,3-,4+,5-,6+,7-/m1/s1
Definition date:	2017-04-17
Last modified:	2017-08-04
Release date:	2017-08-09
Identifier:	[(1~{R},2~{R},3~{R},4~{S},5~{R})-2-(hydroxymethyl)-3,4,5,6-tetrakis(oxidanyl)cyclohexyl] hydrogen sulfate

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