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9VQ

9VQ
Name:	[4-(pyrazol-1-ylmethyl)phenyl]methanol
Formula:	C11 H12 N2 O
SMILES:	OCc1ccc(Cn2cccn2)cc1
InChi:	InChI=1S/C11H12N2O/c14-9-11-4-2-10(3-5-11)8-13-7-1-6-12-13/h1-7,14H,8-9H2
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	[4-(pyrazol-1-ylmethyl)phenyl]methanol

9VT

9VT
Name:	5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine
Formula:	C10 H15 N5 S
SMILES:	CCNc1sc(Cn2nc(C)cc2C)nn1
InChi:	InChI=1S/C10H15N5S/c1-4-11-10-13-12-9(16-10)6-15-8(3)5-7(2)14-15/h5H,4,6H2,1-3H3,(H,11,13)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-[(3,5-dimethylpyrazol-1-yl)methyl]-~{N}-ethyl-1,3,4-thiadiazol-2-amine

9VW

9VW
Name:	1-cyclohexyl-3-(pyridin-3-ylmethyl)urea
Formula:	C13 H19 N3 O
SMILES:	O=C(NCc1cccnc1)NC2CCCCC2
InChi:	InChI=1S/C13H19N3O/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h4-5,8-9,12H,1-3,6-7,10H2,(H2,15,16,17)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	1-cyclohexyl-3-(pyridin-3-ylmethyl)urea

9VZ

9VZ
Name:	ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate
Formula:	C11 H15 N O2 S
SMILES:	CCOC(=O)[CH]1CCc2nc(C)sc2C1
InChi:	InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-9-10(6-8)15-7(2)12-9/h8H,3-6H2,1-2H3/t8-/m1/s1
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	ethyl (6~{R})-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylate

9W2

9W2
Name:	~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide
Formula:	C11 H16 N4 O
SMILES:	CC(=O)NC1CCN(CC1)c2ncccn2
InChi:	InChI=1S/C11H16N4O/c1-9(16)14-10-3-7-15(8-4-10)11-12-5-2-6-13-11/h2,5-6,10H,3-4,7-8H2,1H3,(H,14,16)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{N}-(1-pyrimidin-2-ylpiperidin-4-yl)ethanamide

9W5

9W5
Name:	5-methyl-2-(phenylmethyl)pyrazol-3-amine
Formula:	C11 H13 N3
SMILES:	Cc1cc(N)n(Cc2ccccc2)n1
InChi:	InChI=1S/C11H13N3/c1-9-7-11(12)14(13-9)8-10-5-3-2-4-6-10/h2-7H,8,12H2,1H3
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-methyl-2-(phenylmethyl)pyrazol-3-amine

MQO

MQO
Name:	8-methoxy-6-methylquinolin-4(1H)-one
Formula:	C11 H11 N O2
SMILES:	COc1cc(C)cc2C(C=CNc12)=O
InChi:	InChI=1S/C11H11NO2/c1-7-5-8-9(13)3-4-12-11(8)10(6-7)14-2/h3-6H,1-2H3,(H,12,13)
Definition date:	2018-02-07
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	8-methoxy-6-methylquinolin-4(1H)-one

9W8

9W8
Name:	2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one
Formula:	C16 H20 N4 O
SMILES:	CC1=CC(=O)C(=C(C)N1)C2CCN(CC2)c3ncccn3
InChi:	InChI=1S/C16H20N4O/c1-11-10-14(21)15(12(2)19-11)13-4-8-20(9-5-13)16-17-6-3-7-18-16/h3,6-7,10,13H,4-5,8-9H2,1-2H3,(H,19,21)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	2,6-dimethyl-3-(1-pyrimidin-2-ylpiperidin-4-yl)-1~{H}-pyridin-4-one

9WB

9WB
Name:	2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one
Formula:	C13 H13 N O
SMILES:	CC1=CC(=O)C(=C(C)N1)c2ccccc2
InChi:	InChI=1S/C13H13NO/c1-9-8-12(15)13(10(2)14-9)11-6-4-3-5-7-11/h3-8H,1-2H3,(H,14,15)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	2,6-dimethyl-3-phenyl-1~{H}-pyridin-4-one

9WE

9WE
Name:	1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea
Formula:	C16 H20 N6 O
SMILES:	O=C(NCc1cccnc1)NC2CCN(CC2)c3ncccn3
InChi:	InChI=1S/C16H20N6O/c23-16(20-12-13-3-1-6-17-11-13)21-14-4-9-22(10-5-14)15-18-7-2-8-19-15/h1-3,6-8,11,14H,4-5,9-10,12H2,(H2,20,21,23)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	1-(pyridin-3-ylmethyl)-3-(1-pyrimidin-2-ylpiperidin-4-yl)urea

9WH

9WH
Name:	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine
Formula:	C17 H16 Cl F N8 S
SMILES:	Cc1cc(N)n(Cc2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2)n1
InChi:	InChI=1S/C17H16ClFN8S/c1-10-7-14(20)27(24-10)9-16-22-23-17(28-16)21-15-5-6-26(25-15)8-11-12(18)3-2-4-13(11)19/h2-7H,8-9,20H2,1H3,(H,21,23,25)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[1-[(2-chloranyl-6-fluoranyl-phenyl)methyl]pyrazol-3-yl]-1,3,4-thiadiazol-2-amine

9WK

9WK
Name:	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide
Formula:	C19 H18 Cl F N4 O
SMILES:	Cc1cc(N)n(Cc2ccc(cc2)C(=O)NCc3ccc(F)cc3Cl)n1
InChi:	InChI=1S/C19H18ClFN4O/c1-12-8-18(22)25(24-12)11-13-2-4-14(5-3-13)19(26)23-10-15-6-7-16(21)9-17(15)20/h2-9H,10-11,22H2,1H3,(H,23,26)
Definition date:	2017-07-19
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	4-[(5-azanyl-3-methyl-pyrazol-1-yl)methyl]-~{N}-[(2-chloranyl-4-fluoranyl-phenyl)methyl]benzamide

CJJ

CJJ
Name:	5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide
Formula:	C14 H13 Cl N6 O2 S2
SMILES:	c4(c3ncc(c(Nc1cc(nn1)C2CC2)n3)Cl)ccc(s4)S(=O)(=O)N
InChi:	InChI=1S/C14H13ClN6O2S2/c15-8-6-17-14(10-3-4-12(24-10)25(16,22)23)19-13(8)18-11-5-9(20-21-11)7-1-2-7/h3-7H,1-2H2,(H2,16,22,23)(H2,17,18,19,20,21)
Definition date:	2017-09-26
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	5-{5-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl}thiophene-2-sulfonamide

BKY

BKY
Name:	4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid
Formula:	C24 H16 O5
SMILES:	c1(ccc(cc1)COc2c(cccc2)C=C4/C(c3c(cccc3)C4=O)=O)C(O)=O
InChi:	InChI=1S/C24H16O5/c25-22-18-6-2-3-7-19(18)23(26)20(22)13-17-5-1-4-8-21(17)29-14-15-9-11-16(12-10-15)24(27)28/h1-13H,14H2,(H,27,28)
Definition date:	2017-08-14
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	4-({2-[(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)methyl]phenoxy}methyl)benzoic acid

8ET

8ET
Name:	~{N}-quinolin-5-ylpyridine-3-carboxamide
Formula:	C15 H11 N3 O
SMILES:	O=C(Nc1cccc2ncccc12)c3cccnc3
InChi:	InChI=1S/C15H11N3O/c19-15(11-4-2-8-16-10-11)18-14-7-1-6-13-12(14)5-3-9-17-13/h1-10H,(H,18,19)
Definition date:	2017-02-01
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{N}-quinolin-5-ylpyridine-3-carboxamide

8F5

8F5
Name:	3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid
Formula:	C47 H62 N4 O14
SMILES:	C[CH]1C2=C(CCC(O)=O)C(C)(C)C(=N2)C=C3N=C(C(=C4N[C](C)([CH]5N=C1[C](C)(CCC(O)=O)[CH]5CC(O)=O)[C](C)(CC(O)=O)[CH]4CCC(O)=O)CC=C)[C](C)(CC(O)=O)[CH]3CCC(O)=O
InChi:	InChI=1S/C47H62N4O14/c1-9-10-24-39-27(13-16-33(56)57)46(7,22-37(64)65)47(8,51-39)42-28(19-35(60)61)44(5,18-17-34(58)59)40(50-42)23(2)38-26(12-15-32(54)55)43(3,4)30(49-38)20-29-25(11-14-31(52)53)45(6,21-36(62)63)41(24)48-29/h9,20,23,25,27-28,42,51H,1,10-19,21-22H2,2-8H3,(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/b29-20-,39-24-/t23-,25-,27-,28+,42-,44-,45+,46+,47+/m1/s1
Definition date:	2017-02-03
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	3-[(1~{R},2~{S},3~{S},4~{Z},7~{S},8~{S},9~{Z},15~{R},17~{R},18~{R},19~{R})-2,7,18-tris(2-hydroxy-2-oxoethyl)-3,13,17-tris(3-hydroxy-3-oxopropyl)-1,2,7,12,12,15,17-heptamethyl-5-prop-2-enyl-3,8,15,18,19,21-hexahydrocorrin-8-yl]propanoic acid

96Q

96Q
Name:	(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide
Formula:	C35 H29 F3 N4 O3
SMILES:	Nc1ccc(C=CC(=O)NCc2oc3c(c2)cc(cc3c4ccc(F)cc4)c5ccc(cc5)C(=O)N6CCC(F)(F)CC6)cn1
InChi:	InChI=1S/C35H29F3N4O3/c36-28-9-7-24(8-10-28)30-19-26(23-3-5-25(6-4-23)34(44)42-15-13-35(37,38)14-16-42)17-27-18-29(45-33(27)30)21-41-32(43)12-2-22-1-11-31(39)40-20-22/h1-12,17-20H,13-16,21H2,(H2,39,40)(H,41,43)/b12-2+
Definition date:	2017-04-26
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(~{E})-3-(6-azanylpyridin-3-yl)-~{N}-[[5-[4-[4,4-bis(fluoranyl)piperidin-1-yl]carbonylphenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]prop-2-enamide

9HN

9HN
Name:	~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate
Formula:	C27 H29 Cl N4 O3
SMILES:	COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C
InChi:	InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

9HQ

9HQ
Name:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide
Formula:	C23 H24 Cl N5 O2
SMILES:	CCNC(=O)[CH](C)[CH]1N=C(c2ccc(Cl)cc2)c3ccc(OC)cc3n4c(C)nnc14
InChi:	InChI=1S/C23H24ClN5O2/c1-5-25-23(30)13(2)20-22-28-27-14(3)29(22)19-12-17(31-4)10-11-18(19)21(26-20)15-6-8-16(24)9-7-15/h6-13,20H,5H2,1-4H3,(H,25,30)/t13-,20+/m1/s1
Definition date:	2017-05-24
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-9-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-~{N}-ethyl-propanamide

DQW

DQW
Name:	(2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol
Formula:	C6 H14 O3
SMILES:	C[CH](O)COC[CH](C)O
InChi:	InChI=1S/C6H14O3/c1-5(7)3-9-4-6(2)8/h5-8H,3-4H2,1-2H3/t5-,6-/m0/s1
Definition date:	2018-01-26
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	(2~{S})-1-[(2~{S})-2-oxidanylpropoxy]propan-2-ol

HBF

HBF
Name:	ferrocene homobiotin derivative
Formula:	C21 H17 Fe N2 O S
SMILES:	[Fe].O=C1N[CH]2CS[CH](CCCCC=CC3C=CC=C3)[CH]2N1.[C-]4C=CC=C4
InChi:	InChI=1S/C16H17N2OS.C5.Fe/c19-16-17-13-11-20-14(15(13)18-16)10-4-2-1-3-7-12-8-5-6-9-12
Definition date:	2017-01-30
Last modified:	2018-02-09
Release date:	2018-02-14

III

III
Name:	~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine
Formula:	C14 H18 N4
SMILES:	CN(C)c1nc(nc2ccccc12)N3CCCC3
InChi:	InChI=1S/C14H18N4/c1-17(2)13-11-7-3-4-8-12(11)15-14(16-13)18-9-5-6-10-18/h3-4,7-8H,5-6,9-10H2,1-2H3
Definition date:	2017-01-23
Last modified:	2018-02-09
Release date:	2018-02-14
Identifier:	~{N},~{N}-dimethyl-2-pyrrolidin-1-yl-quinazolin-4-amine

7BO

7BO
Name:	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid
Formula:	C24 H39 N5 O14
SMILES:	CC(=O)N[CH]1[CH](O)C[C](O[CH]1[CH](O)[CH](O)CO)(n2cc(CCC(=O)NCC[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nn2)C(O)=O
InChi:	InChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14-,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1
Definition date:	2016-09-29
Last modified:	2018-02-06
Release date:	2017-05-31
Identifier:	(2~{R},4~{S},5~{R},6~{R})-5-acetamido-2-[4-[3-[2-[(2~{S},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethylamino]-3-oxidanylidene-propyl]-1,2,3-triazol-1-yl]-4-oxidanyl-6-[(1~{R},2~{R})-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylic acid

UDN

UDN
Name:	Uridine-Diphosphate-Methylene-N-acetyl-galactosamine
Formula:	C18 H29 N3 O16 P2
SMILES:	CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1C[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O
InChi:	InChI=1S/C18H29N3O16P2/c1-7(23)19-12-10(35-8(4-22)13(25)15(12)27)6-38(30,31)37-39(32,33)34-5-9-14(26)16(28)17(36-9)21-3-2-11(24)20-18(21)29/h2-3,8-10,12-17,22,25-28H,4-6H2,1H3,(H,19,23)(H,30,31)(H,32,33)(H,20,24,29)/t8-,9+,10-,12+,13+,14-,15-,16-,17-/m1/s1
Definition date:	2017-10-15
Last modified:	2018-02-02
Release date:	2018-02-07
Identifier:	[(2~{S},3~{R},4~{R},5~{R},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]methyl-[[(3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-phosphinic acid

7XO

7XO
Name:	N2-[4-(4-methylpiperazin-1-yl)phenyl]-N8-phenyl-9-propan-2-yl-purine-2,8-diamine
Formula:	C25 H30 N8
SMILES:	CC(C)n1c(Nc2ccccc2)nc3cnc(Nc4ccc(cc4)N5CCN(C)CC5)nc13
InChi:	InChI=1S/C25H30N8/c1-18(2)33-23-22(29-25(33)28-19-7-5-4-6-8-19)17-26-24(30-23)27-20-9-11-21(12-10-20)32-15-13-31(3)14-16-32/h4-12,17-18H,13-16H2,1-3H3,(H,28,29)(H,26,27,30)
Definition date:	2017-02-06
Last modified:	2018-02-02
Release date:	2018-02-07
Identifier:	~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}8-phenyl-9-propan-2-yl-purine-2,8-diamine

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