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JE8

JE8
Name:	5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C19 H22 N6
SMILES:	CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
InChi:	InChI=1S/C19H22N6/c1-24-7-2-3-13(11-24)12-25-8-6-14-4-5-15(9-17(14)25)18-16(10-20)19(21)23-22-18/h4-6,8-9,13H,2-3,7,11-12H2,1H3,(H3,21,22,23)/t13-/m0/s1
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEB

JEB
Name:	5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H14 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2)c1C#N
InChi:	InChI=1S/C18H14N6/c19-9-15-17(22-23-18(15)20)14-4-3-13-5-7-24(16(13)8-14)11-12-2-1-6-21-10-12/h1-8,10H,11H2,(H3,20,22,23)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEE

JEE
Name:	5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C24 H24 N6 O
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N
InChi:	InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEH

JEH
Name:	5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C27 H31 N7
SMILES:	CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:	InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEK

JEK
Name:	5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C25 H26 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
InChi:	InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JET

JET
Name:	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
Formula:	C14 H14 N2 O5
SMILES:	COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
InChi:	InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

JEW

JEW
Name:	2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
Formula:	C19 H15 N5
SMILES:	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
InChi:	InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile

JF5

JF5
Name:	(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
Formula:	C11 H10 N2 O2
SMILES:	O=C(OCc1ccccc1)c2c[nH]nc2
InChi:	InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(phenylmethyl) 1~{H}-pyrazole-4-carboxylate

JF8

JF8
Name:	5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
Formula:	C12 H9 N5
SMILES:	Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
InChi:	InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile

JFA

JFA
Name:	1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
Formula:	C18 H14 Cl2 N4 O
SMILES:	c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl
InChi:	InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)
Definition date:	2018-09-07
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one

JFB

JFB
Name:	5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H14 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
InChi:	InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JFE

JFE
Name:	3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C19 H18 N4 O
SMILES:	COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1
InChi:	InChI=1S/C19H18N4O/c1-24-16-4-2-3-13(9-16)12-23-8-7-14-5-6-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

JFT

JFT
Name:	3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H13 Cl N6
SMILES:	Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
InChi:	InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

GSR

GSR
Name:	2'-DEOXY-N2-(R)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:	C18 H22 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12-,13+,14+/m0/s1
Definition date:	1999-07-08
Last modified:	2019-09-13
Identifier:	2'-deoxy-N-[(1R)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)

GSS

GSS
Name:	2'-DEOXY-N2-(S)STYRENE OXIDE GUANOSINE MONOPHOSPHATE
Formula:	C18 H22 N5 O8 P
SMILES:	O=C2c3ncn(c3N=C(NC(c1ccccc1)CO)N2)C4OC(C(O)C4)COP(=O)(O)O
InChi:	InChI=1S/C18H22N5O8P/c24-7-11(10-4-2-1-3-5-10)20-18-21-16-15(17(26)22-18)19-9-23(16)14-6-12(25)13(31-14)8-30-32(27,28)29/h1-5,9,11-14,24-25H,6-8H2,(H2,27,28,29)(H2,20,21,22,26)/t11-,12+,13-,14-/m1/s1
Definition date:	1999-07-08
Last modified:	2019-09-13
Identifier:	2'-deoxy-N-[(1S)-2-hydroxy-1-phenylethyl]guanosine 5'-(dihydrogen phosphate)

BO0

BO0
Name:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H12 O4
SMILES:	OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol

L0Z

L0Z
Name:	4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide
Formula:	C36 H38 N6 O2
SMILES:	CN1CCN(CC1)C(=O)c2ccc(cc2)c3[nH]c4ncnc(c5cccc(NC(=O)c6ccc(cc6)C(C)(C)C)c5C)c4c3
InChi:	InChI=1S/C36H38N6O2/c1-23-28(7-6-8-30(23)40-34(43)25-13-15-27(16-14-25)36(2,3)4)32-29-21-31(39-33(29)38-22-37-32)24-9-11-26(12-10-24)35(44)42-19-17-41(5)18-20-42/h6-16,21-22H,17-20H2,1-5H3,(H,40,43)(H,37,38,39)
Definition date:	2019-07-12
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	4-~{tert}-butyl-~{N}-[2-methyl-3-[6-[4-(4-methylpiperazin-1-yl)carbonylphenyl]-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]benzamide

E9K

E9K
Name:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H13 N O3
SMILES:	OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol

CQF

CQF
Name:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
Formula:	C22 H21 Cl N6
SMILES:	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
InChi:	InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
Definition date:	2019-05-13
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

KK5

KK5
Name:	Zn-substituted alpha-Keggin
Formula:	O39 P W11 Zn
SMILES:	O=[W]123O[Zn]45O[W]67(=O)(O[P-]89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9%20%21)O3
InChi:	InChI=1S/O4P.35O.11W.Zn/c1-5(2,3)4
Definition date:	2019-05-29
Last modified:	2019-09-13
Release date:	2019-09-18

M96

M96
Name:	(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H14 O5
SMILES:	OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

FU8

FU8
Name:	dicarbonyl[bis(cyanide-kappaC)]-mu-(ethanethiolatato-1kappaS:2kappaS)-mu-(ox omethylidene)diiron(2+)
Formula:	C7 H4 Fe2 N2 O3 S2
SMILES:	O=C1[Fe](SCCS[Fe]1(C#N)C#[O+])(C#N)C#[O+]
InChi:	InChI=1S/C2H4S2.2CN.3CO.2Fe/c3-1-2-4
Definition date:	2018-07-27
Last modified:	2019-09-13
Release date:	2019-09-18

JQB

JQB
Name:	5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H14 N6 O
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4O)c3c2)c1C#N
InChi:	InChI=1S/C18H14N6O/c19-9-14-16(22-23-17(14)20)12-4-3-11-5-7-24(15(11)8-12)10-13-2-1-6-21-18(13)25/h1-8H,10H2,(H,21,25)(H3,20,22,23)
Definition date:	2019-03-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[(2-oxidanylpyridin-3-yl)methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

LFZ

LFZ
Name:	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
Formula:	C16 H10 F6 O2
SMILES:	OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)
Definition date:	2019-08-14
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid

NR7

NR7
Name:	methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
Formula:	C29 H30 Cl N5 O4
SMILES:	c1c(cc2c(c1)c5cnc(C(CC=CCCC(N2)=O)N4C(CC(c3cccc(Cl)c3)CC4)=O)n5)NC(OC)=O
InChi:	InChI=1S/C29H30ClN5O4/c1-39-29(38)32-21-10-11-22-23(16-21)33-26(36)9-4-2-3-8-25(28-31-17-24(22)34-28)35-13-12-19(15-27(35)37)18-6-5-7-20(30)14-18/h2-3,5-7,10-11,14,16-17,19,25H,4,8-9,12-13,15H2,1H3,(H,31,34)(H,32,38)(H,33,36)/b3-2+/t19-,25-/m0/s1
Definition date:	2019-05-24
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	methyl [(5E,8S)-8-[(4S)-4-(3-chlorophenyl)-2-oxopiperidin-1-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate

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