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8T0

8T0
Name:	preaustinoid A2
Formula:	C26 H34 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]1(C)CC[CH]4C(C)(C)OC(=O)C=C[C]34C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H34O7/c1-14-23(5)13-16-22(4)11-10-17(27)33-21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h10-11,15-16,31H,1,9,12-13H2,2-8H3/t15-,16+,22-,23-,24+,25+,26+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-01-19
Release date:	2018-01-24

8T9

8T9
Name:	preaustinoid A3
Formula:	C26 H32 O7
SMILES:	COC(=O)[C]12C(=C)[C](C)(CC3=C(C)[C]4(CC[C]13C)C=CC(=O)OC4(C)C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H32O7/c1-14-16-13-22(5)15(2)26(20(30)32-8,19(29)24(7,31)18(22)28)23(16,6)11-12-25(14)10-9-17(27)33-21(25,3)4/h9-10,31H,2,11-13H2,1,3-8H3/t22-,23+,24+,25+,26+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	methyl (1'~{S},2'~{S},3~{R},9'~{R},11'~{S})-2,2,2',6',9',11'-hexamethyl-13'-methylidene-11'-oxidanyl-6,10',12'-tris(oxidanylidene)spiro[pyran-3,5'-tricyclo[7.3.1.0^{2,7}]tridec-6-ene]-1'-carboxylate

8TC

8TC
Name:	berkeleyone A
Formula:	C26 H38 O6
SMILES:	COC(=O)[C]12C(=C)[C](C)(C[CH]3[C]4(C)CC[CH](O)C(C)(C)[CH]4CC[C]13C)C(=O)[C](C)(O)C2=O
InChi:	InChI=1S/C26H38O6/c1-14-23(5)13-16-22(4)11-10-17(27)21(2,3)15(22)9-12-24(16,6)26(14,20(30)32-8)19(29)25(7,31)18(23)28/h15-17,27,31H,1,9-13H2,2-8H3/t15-,16+,17-,22-,23-,24+,25+,26+/m1/s1
Definition date:	2017-09-14
Last modified:	2018-01-19
Release date:	2018-01-24

C1Z

C1Z
Name:	guanosine 3'-diphosphate 5'-triphosphate
Formula:	C10 H18 N5 O20 P5
SMILES:	NC1=NC(=O)c2ncn([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O[P](O)(=O)O[P](O)(O)=O)[CH]3O)c2N1
InChi:	InChI=1S/C10H18N5O20P5/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6(32-39(26,27)33-36(18,19)20)3(31-9)1-30-38(24,25)35-40(28,29)34-37(21,22)23/h2-3,5-6,9,16H,1H2,(H,24,25)(H,26,27)(H,28,29)(H2,18,19,20)(H2,21,22,23)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1
Definition date:	2017-11-07
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-3~{H}-purin-9-yl)-4-oxidanyl-2-[[oxidanyl-[oxidanyl(phosphonooxy)phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl] phosphono hydrogen phosphate

A7G

A7G
Name:	1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole
Formula:	C25 H25 F2 N5 O
SMILES:	FC(F)Oc1ccccc1Cn5c4cc(c2ccc(nc2)N3CCNCC3)ccc4nc5C
InChi:	InChI=1S/C25H25F2N5O/c1-17-30-21-8-6-18(19-7-9-24(29-15-19)31-12-10-28-11-13-31)14-22(21)32(17)16-20-4-2-3-5-23(20)33-25(26)27/h2-9,14-15,25,28H,10-13,16H2,1H3
Definition date:	2017-07-08
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	1-{[2-(difluoromethoxy)phenyl]methyl}-2-methyl-6-[6-(piperazin-1-yl)pyridin-3-yl]-1H-benzimidazole

EC7

EC7
Name:	(S)-N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide
Formula:	C18 H35 N3 O
SMILES:	C(N(C(=O)C(NC)C)CC(C1CCN(C)CC1)(C)C)C2CC2
InChi:	InChI=1S/C18H35N3O/c1-14(19-4)17(22)21(12-15-6-7-15)13-18(2,3)16-8-10-20(5)11-9-16/h14-16,19H,6-13H2,1-5H3
Definition date:	2017-12-21
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	N-(cyclopropylmethyl)-N~2~-methyl-N-[2-methyl-2-(1-methylpiperidin-4-yl)propyl]alaninamide

M5C

M5C
Name:	DIMETHYL(1S,2S,4S,5S)-4-(2-AMINOETHOXY)-5-HYDROXYCYCLOHEXANE-1,2-DICARBOXYLATE
Formula:	C12 H21 N O6
SMILES:	O=C(OC)C1CC(OCCN)C(O)CC1C(=O)OC
InChi:	InChI=1S/C12H21NO6/c1-17-11(15)7-5-9(14)10(19-4-3-13)6-8(7)12(16)18-2/h7-10,14H,3-6,13H2,1-2H3/t7-,8-,9-,10-/m0/s1
Definition date:	2010-09-10
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	dimethyl (1S,2S,4S,5S)-4-(2-aminoethoxy)-5-hydroxycyclohexane-1,2-dicarboxylate

DYD

DYD
Name:	(2S,5S)-hexane-2,5-diol
Formula:	C6 H14 O2
SMILES:	CC(CCC(C)O)O
InChi:	InChI=1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
Definition date:	2017-11-15
Last modified:	2018-01-19
Release date:	2018-01-24
Identifier:	(2S,5S)-hexane-2,5-diol

XDT

XDT
Name:	O-methyl-D-allothreonine
Formula:	C5 H11 N O3
SMILES:	NC(C(=O)O)C(OC)C
InChi:	InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
Definition date:	2013-06-06
Last modified:	2018-01-16
Identifier:	O-methyl-D-allothreonine

D7D

D7D
Name:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide
Formula:	C14 H21 N5 O2 S
SMILES:	c31nccc1c(N(C2CC(NS(CCC)(=O)=O)C2)C)ncn3
InChi:	InChI=1S/C14H21N5O2S/c1-3-6-22(20,21)18-10-7-11(8-10)19(2)14-12-4-5-15-13(12)16-9-17-14/h4-5,9-11,18H,3,6-8H2,1-2H3,(H,15,16,17)/t10-,11+
Definition date:	2017-10-20
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	N-{cis-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclobutyl}propane-1-sulfonamide

YE5

YE5
Name:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
Formula:	C17 H16 N4 O2
SMILES:	CCOc1ccc(cc1c2cccc(c2)c3n[nH]nn3)C(C)=O
InChi:	InChI=1S/C17H16N4O2/c1-3-23-16-8-7-12(11(2)22)10-15(16)13-5-4-6-14(9-13)17-18-20-21-19-17/h4-10H,3H2,1-2H3,(H,18,19,20,21)
Definition date:	2016-12-16
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone

R92

R92
Name:	4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide
Formula:	C15 H15 Cl N2 O4 S
SMILES:	C[CH](NC(=O)c1ccc(Cl)c(c1)[S](N)(=O)=O)c2ccccc2O
InChi:	InChI=1S/C15H15ClN2O4S/c1-9(11-4-2-3-5-13(11)19)18-15(20)10-6-7-12(16)14(8-10)23(17,21)22/h2-9,19H,1H3,(H,18,20)(H2,17,21,22)/t9-/m0/s1
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-chloranyl-~{N}-[(1~{S})-1-(2-hydroxyphenyl)ethyl]-3-sulfamoyl-benzamide

RA1

RA1
Name:	2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide
Formula:	C13 H10 Cl N3 O5 S
SMILES:	N[S](=O)(=O)c1ccc(NC(=O)c2ccc(cc2Cl)[N+]([O-])=O)cc1
InChi:	InChI=1S/C13H10ClN3O5S/c14-12-7-9(17(19)20)3-6-11(12)13(18)16-8-1-4-10(5-2-8)23(15,21)22/h1-7H,(H,16,18)(H2,15,21,22)
Definition date:	2017-05-10
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-chloranyl-4-nitro-~{N}-(4-sulfamoylphenyl)benzamide

RA9

RA9
Name:	2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide
Formula:	C10 H11 N5 O3 S3
SMILES:	Nc1sc(SCC(=O)Nc2ccc(cc2)[S](N)(=O)=O)nn1
InChi:	InChI=1S/C10H11N5O3S3/c11-9-14-15-10(20-9)19-5-8(16)13-6-1-3-7(4-2-6)21(12,17)18/h1-4H,5H2,(H2,11,14)(H,13,16)(H2,12,17,18)
Definition date:	2017-05-11
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[(5-azanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-~{N}-(4-sulfamoylphenyl)ethanamide

6TV

6TV
Name:	~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide
Formula:	C14 H19 N3 O2 S
SMILES:	CCCNCCN[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C14H19N3O2S/c1-2-7-15-9-10-17-20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11,15,17H,2,7,9-10H2,1H3
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-[2-(propylamino)ethyl]isoquinoline-5-sulfonamide

6TX

6TX
Name:	2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium
Formula:	C14 H20 N3 O2 S
SMILES:	CCCN(CC[NH3+])[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C14H19N3O2S/c1-2-9-17(10-7-15)20(18,19)14-5-3-4-12-11-16-8-6-13(12)14/h3-6,8,11H,2,7,9-10,15H2,1H3/p+1
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	2-[isoquinolin-5-ylsulfonyl(propyl)amino]ethylazanium

6TY

6TY
Name:	5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline
Formula:	C14 H17 N3 O2 S
SMILES:	C[CH]1CNCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C14H17N3O2S/c1-11-9-16-7-8-17(11)20(18,19)14-4-2-3-12-10-15-6-5-13(12)14/h2-6,10-11,16H,7-9H2,1H3/t11-/m1/s1
Definition date:	2016-06-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	5-[(2~{R})-2-methylpiperazin-1-yl]sulfonylisoquinoline

6W4

6W4
Name:	(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide
Formula:	C32 H34 N6 O2
SMILES:	NCc1ccc(cc1)C(=O)N2C[CH](C[CH]2C(=O)NCC(c3ccccc3)c4ccccc4)n5cc(nn5)C6CC6
InChi:	InChI=1S/C32H34N6O2/c33-18-22-11-13-26(14-12-22)32(40)37-20-27(38-21-29(35-36-38)25-15-16-25)17-30(37)31(39)34-19-28(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,21,25,27-28,30H,15-20,33H2,(H,34,39)/t27-,30-/m0/s1
Definition date:	2016-07-08
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(2~{S},4~{S})-1-[4-(aminomethyl)phenyl]carbonyl-4-(4-cyclopropyl-1,2,3-triazol-1-yl)-~{N}-(2,2-diphenylethyl)pyrrolidine-2-carboxamide

71R

71R
Name:	dihydrostreptomycin
Formula:	C21 H41 N7 O12
SMILES:	CN[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O[CH]2[CH](O[CH](C)[C]2(O)CO)O[CH]3[CH](O)[CH](O)[CH](NC(N)=N)[CH](O)[CH]3NC(N)=N
InChi:	InChI=1S/C21H41N7O12/c1-5-21(36,4-30)16(40-17-9(26-2)13(34)10(31)6(3-29)38-17)18(37-5)39-15-8(28-20(24)25)11(32)7(27-19(22)23)12(33)14(15)35/h5-18,26,29-36H,3-4H2,1-2H3,(H4,22,23,27)(H4,24,25,28)/t5-,6-,7+,8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18-,21+/m0/s1
Definition date:	2016-08-12
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	1-[(1~{R},2~{R},3~{S},4~{R},5~{R},6~{S})-3-carbamimidamido-4-[(2~{R},3~{R},4~{R},5~{S})-4-(hydroxymethyl)-3-[(2~{S},3~{S},4~{S},5~{R},6~{S})-6-(hydroxymethyl)-3-(methylamino)-4,5-bis(oxidanyl)oxan-2-yl]oxy-5-methyl-4-oxidanyl-oxolan-2-yl]oxy-2,5,6-tris(oxidanyl)cyclohexyl]guanidine

7V3

7V3
Name:	(S)-(4-chlorophenyl)-phenyl-methanamine
Formula:	C13 H12 Cl N
SMILES:	N[CH](c1ccccc1)c2ccc(Cl)cc2
InChi:	InChI=1S/C13H12ClN/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9,13H,15H2/t13-/m0/s1
Definition date:	2017-01-12
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(~{S})-(4-chlorophenyl)-phenyl-methanamine

83S

83S
Name:	5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
Formula:	C19 H19 N O3
SMILES:	C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
InChi:	InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
Definition date:	2016-12-22
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	4-(1,3-dihydro-2H-isoindole-2-carbonyl)-5-hydroxy-2-(propan-2-yl)benzaldehyde

J3I

J3I
Name:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide
Formula:	C21 H32 N6 O2
SMILES:	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)NCC3CCN(CC3)C(N)=N
InChi:	InChI=1S/C21H32N6O2/c22-17(13-15-5-2-1-3-6-15)20(29)27-10-4-7-18(27)19(28)25-14-16-8-11-26(12-9-16)21(23)24/h1-3,5-6,16-18H,4,7-14,22H2,(H3,23,24)(H,25,28)/t17-,18+/m1/s1
Definition date:	2016-12-13
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	(2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide

8D4

8D4
Name:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid
Formula:	C9 H7 N3 O2
SMILES:	OC(=O)c2c(c1ccccc1)nnn2
InChi:	InChI=1S/C9H7N3O2/c13-9(14)8-7(10-12-11-8)6-4-2-1-3-5-6/h1-5H,(H,13,14)(H,10,11,12)
Definition date:	2017-01-19
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	5-phenyl-1H-1,2,3-triazole-4-carboxylic acid

9XT

9XT
Name:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
Formula:	C16 H15 N7 O
SMILES:	Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N
InChi:	InChI=1S/C16H15N7O/c1-9-7-10(4-5-11(9)17)8-23-15-14(21-22-23)13(19-16(18)20-15)12-3-2-6-24-12/h2-7H,8,17H2,1H3,(H2,18,19,20)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine

9XW

9XW
Name:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
Formula:	C19 H26 N4 O4 S
SMILES:	COc1ccc(N2CCOCC2)c3sc(NC(=O)N4CCC(C)(O)CC4)nc13
InChi:	InChI=1S/C19H26N4O4S/c1-19(25)5-7-23(8-6-19)18(24)21-17-20-15-14(26-2)4-3-13(16(15)28-17)22-9-11-27-12-10-22/h3-4,25H,5-12H2,1-2H3,(H,20,21,24)
Definition date:	2017-07-28
Last modified:	2018-01-12
Release date:	2018-01-17
Identifier:	~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide

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