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VUM

VUM
Name:	5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
Formula:	C23 H28 F3 N3 O2
SMILES:	C1(C=CC(=CN1)CN2CCN(CC2)C4CCC(O)(c3cc(ccc3)C(F)(F)F)CC4)=O
InChi:	InChI=1S/C23H28F3N3O2/c24-23(25,26)19-3-1-2-18(14-19)22(31)8-6-20(7-9-22)29-12-10-28(11-13-29)16-17-4-5-21(30)27-15-17/h1-5,14-15,20,31H,6-13,16H2,(H,27,30)/t20-,22-
Definition date:	2020-09-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	5-[(4-{trans-4-hydroxy-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one

WCS

WCS
Name:	6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine
Formula:	C22 H30 N6 O3 S
SMILES:	c1(ccc(cc1)OCCCN(C)C)c2nc(S(C)(=O)=O)nc(c2)NCCCn3cccn3
InChi:	InChI=1S/C22H30N6O3S/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26)
Definition date:	2020-10-14
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	6-{4-[3-(dimethylamino)propoxy]phenyl}-2-(methylsulfonyl)-N-[3-(1H-pyrazol-1-yl)propyl]pyrimidin-4-amine

WCV

WCV
Name:	cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone
Formula:	C20 H21 N5 O
SMILES:	c1nc(NCC#C)nc(c1)Nc2cc3c(cc2)CCCN3C(C4CC4)=O
InChi:	InChI=1S/C20H21N5O/c1-2-10-21-20-22-11-9-18(24-20)23-16-8-7-14-4-3-12-25(17(14)13-16)19(26)15-5-6-15/h1,7-9,11,13,15H,3-6,10,12H2,(H2,21,22,23,24)
Definition date:	2020-10-14
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	cyclopropyl[7-({2-[(prop-2-yn-1-yl)amino]pyrimidin-4-yl}amino)-3,4-dihydroquinolin-1(2H)-yl]methanone

L25

L25
Name:	~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C22 H27 N3 O6 S
SMILES:	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCOCC4
InChi:	InChI=1S/C22H27N3O6S/c1-14-20-16(5-3-4-6-18(20)26)21(23-14)22(27)24-17-13-15(7-8-19(17)30-2)32(28,29)25-9-11-31-12-10-25/h7-8,13,23H,3-6,9-12H2,1-2H3,(H,24,27)
Definition date:	2019-07-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-(2-methoxy-5-morpholin-4-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

L2N

L2N
Name:	~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C23 H30 N4 O5 S
SMILES:	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCN(C)CC4
InChi:	InChI=1S/C23H30N4O5S/c1-15-21-17(6-4-5-7-19(21)28)22(24-15)23(29)25-18-14-16(8-9-20(18)32-3)33(30,31)27-12-10-26(2)11-13-27/h8-9,14,24H,4-7,10-13H2,1-3H3,(H,25,29)
Definition date:	2019-07-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-[2-methoxy-5-(4-methylpiperazin-1-yl)sulfonyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

L2W

L2W
Name:	~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C23 H29 N3 O5 S
SMILES:	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCC4
InChi:	InChI=1S/C23H29N3O5S/c1-15-21-17(8-4-5-9-19(21)27)22(24-15)23(28)25-18-14-16(10-11-20(18)31-2)32(29,30)26-12-6-3-7-13-26/h10-11,14,24H,3-9,12-13H2,1-2H3,(H,25,28)
Definition date:	2019-07-17
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-(2-methoxy-5-piperidin-1-ylsulfonyl-phenyl)-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

X1Y

X1Y
Name:	(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol
Formula:	C10 H20 N2 O2
SMILES:	N1(C(O)NC(O)CC1)C2CCCCC2
InChi:	InChI=1S/C10H20N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h8-11,13-14H,1-7H2/t9-,10-/m1/s1
Definition date:	2020-11-23
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	(2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol

L45

L45
Name:	~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C21 H27 N3 O5 S
SMILES:	CCN(CC)[S](=O)(=O)c1ccc(O)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1
InChi:	InChI=1S/C21H27N3O5S/c1-4-24(5-2)30(28,29)14-10-11-17(25)16(12-14)23-21(27)20-15-8-6-7-9-18(26)19(15)13(3)22-20/h10-12,22,25H,4-9H2,1-3H3,(H,23,27)
Definition date:	2019-07-19
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-[5-(diethylsulfamoyl)-2-oxidanyl-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

FGX

FGX
Name:	[(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium
Formula:	C28 H31 B N5 O9 P S
SMILES:	CC(=O)CSc1ccc(cc1)[CH](O)c2ccc3CC[B-]4(O[CH]5[CH](CO[P+](O)(O)O)O[CH]([CH]5O4)n6cnc7c(N)ncnc67)c3c2
InChi:	InChI=1S/C28H31BN5O9PS/c1-15(35)12-45-19-6-4-17(5-7-19)23(36)18-3-2-16-8-9-29(20(16)10-18)42-24-21(11-40-44(37,38)39)41-28(25(24)43-29)34-14-33-22-26(30)31-13-32-27(22)34/h2-7,10,13-14,21,23-25,28,36-39H,8-9,11-12H2,1H3,(H2,30,31,32)/t21-,23+,24-,25+,28+,29+/m0/s1
Definition date:	2020-05-12
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	[(1~{R},5~{R},6~{S},8~{R})-8-(6-aminopurin-9-yl)-4'-[(~{R})-oxidanyl-[4-(2-oxidanylidenepropylsulfanyl)phenyl]methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,7'-7-boranuidabicyclo[4.3.0]nona-1(6),2,4-triene]-6-yl]methoxy-tris(oxidanyl)phosphanium

EBO

EBO
Name:	(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid
Formula:	C16 H24 N3 O8 P S
SMILES:	Cc1ncc(C[P](O)(O)=O)c(C=N[CH](CCSCC[CH](N)C(O)=O)C(O)=O)c1O
InChi:	InChI=1S/C16H24N3O8PS/c1-9-14(20)11(10(6-18-9)8-28(25,26)27)7-19-13(16(23)24)3-5-29-4-2-12(17)15(21)22/h6-7,12-13,20H,2-5,8,17H2,1H3,(H,21,22)(H,23,24)(H2,25,26,27)/b19-7+/t12-,13-/m0/s1
Definition date:	2019-12-06
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	(2~{S})-2-azanyl-4-[(3~{S})-3-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonomethyl)pyridin-4-yl]methylideneamino]-4-oxidanyl-4-oxidanylidene-butyl]sulfanyl-butanoic acid

EC0

EC0
Name:	7-chloranyl-5-nitro-quinolin-8-ol
Formula:	C9 H5 Cl N2 O3
SMILES:	Oc1c(Cl)cc(c2cccnc12)[N+]([O-])=O
InChi:	InChI=1S/C9H5ClN2O3/c10-6-4-7(12(14)15)5-2-1-3-11-8(5)9(6)13/h1-4,13H
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	7-chloranyl-5-nitro-quinolin-8-ol

EC3

EC3
Name:	1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one
Formula:	C14 H13 Cl N2 O2
SMILES:	Oc1c(CN2CCCC2=O)cc(Cl)c3cccnc13
InChi:	InChI=1S/C14H13ClN2O2/c15-11-7-9(8-17-6-2-4-12(17)18)14(19)13-10(11)3-1-5-16-13/h1,3,5,7,19H,2,4,6,8H2
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	1-[(5-chloranyl-8-oxidanyl-quinolin-7-yl)methyl]pyrrolidin-2-one

EC9

EC9
Name:	N-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide
Formula:	C16 H14 N4 O2
SMILES:	CC(=O)Nc1cc(Nc2ccccn2)c3cccc(O)c3n1
InChi:	InChI=1S/C16H14N4O2/c1-10(21)18-15-9-12(19-14-7-2-3-8-17-14)11-5-4-6-13(22)16(11)20-15/h2-9,22H,1H3,(H2,17,18,19,20,21)
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-[8-oxidanyl-4-(pyridin-2-ylamino)quinolin-2-yl]ethanamide

ECF

ECF
Name:	2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
Formula:	C12 H9 F N4 O
SMILES:	Nc1cc(n2ccnc2)c3cc(F)cc(O)c3n1
InChi:	InChI=1S/C12H9FN4O/c13-7-3-8-9(17-2-1-15-6-17)5-11(14)16-12(8)10(18)4-7/h1-6,18H,(H2,14,16)
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	2-azanyl-6-fluoranyl-4-imidazol-1-yl-quinolin-8-ol

ECR

ECR
Name:	2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol
Formula:	C12 H9 F N4 O
SMILES:	Nc1cc(n2ccnc2)c3c(F)ccc(O)c3n1
InChi:	InChI=1S/C12H9FN4O/c13-7-1-2-9(18)12-11(7)8(5-10(14)16-12)17-4-3-15-6-17/h1-6,18H,(H2,14,16)
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	2-azanyl-5-fluoranyl-4-imidazol-1-yl-quinolin-8-ol

ECU

ECU
Name:	2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol
Formula:	C12 H9 Br N4 O
SMILES:	Nc1cc(n2ccnc2)c3ccc(Br)c(O)c3n1
InChi:	InChI=1S/C12H9BrN4O/c13-8-2-1-7-9(17-4-3-15-6-17)5-10(14)16-11(7)12(8)18/h1-6,18H,(H2,14,16)
Definition date:	2019-12-10
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	2-azanyl-7-bromanyl-4-imidazol-1-yl-quinolin-8-ol

KLK

KLK
Name:	~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C12 H16 N2 O2
SMILES:	CNC(=O)c1[nH]c(C)c2C(=O)CCCCc12
InChi:	InChI=1S/C12H16N2O2/c1-7-10-8(5-3-4-6-9(10)15)11(14-7)12(16)13-2/h14H,3-6H2,1-2H3,(H,13,16)
Definition date:	2019-06-05
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N},3-dimethyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

KUH

KUH
Name:	~{N}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C22 H29 N3 O5 S
SMILES:	CCN(CC)[S](=O)(=O)c1ccc(OC)c(NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)c1
InChi:	InChI=1S/C22H29N3O5S/c1-5-25(6-2)31(28,29)15-11-12-19(30-4)17(13-15)24-22(27)21-16-9-7-8-10-18(26)20(16)14(3)23-21/h11-13,23H,5-10H2,1-4H3,(H,24,27)
Definition date:	2019-06-27
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

KXK

KXK
Name:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide
Formula:	C24 H31 N3 O5 S
SMILES:	COc1ccc(cc1NC(=O)c2[nH]c(C)c3C(=O)CCCCc23)[S](=O)(=O)N4CCCCCC4
InChi:	InChI=1S/C24H31N3O5S/c1-16-22-18(9-5-6-10-20(22)28)23(25-16)24(29)26-19-15-17(11-12-21(19)32-2)33(30,31)27-13-7-3-4-8-14-27/h11-12,15,25H,3-10,13-14H2,1-2H3,(H,26,29)
Definition date:	2019-07-03
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-3-methyl-4-oxidanylidene-5,6,7,8-tetrahydro-2~{H}-cyclohepta[c]pyrrole-1-carboxamide

5GK

5GK
Name:	5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one
Formula:	C23 H28 F3 N3 O
SMILES:	C1(NC=C(C=C1)CN4CCN(C3CCC(c2cc(ccc2)C(F)(F)F)CC3)CC4)=O
InChi:	InChI=1S/C23H28F3N3O/c24-23(25,26)20-3-1-2-19(14-20)18-5-7-21(8-6-18)29-12-10-28(11-13-29)16-17-4-9-22(30)27-15-17/h1-4,9,14-15,18,21H,5-8,10-13,16H2,(H,27,30)/t18-,21+
Definition date:	2020-09-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	5-[(4-{cis-4-[3-(trifluoromethyl)phenyl]cyclohexyl}piperazin-1-yl)methyl]pyridin-2(1H)-one

81F

81F
Name:	1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine
Formula:	C22 H28 Br N3
SMILES:	Cc1cccc(c1)C4CCC(N2CCN(CC2)c3cc(cnc3)Br)CC4
InChi:	InChI=1S/C22H28BrN3/c1-17-3-2-4-19(13-17)18-5-7-21(8-6-18)25-9-11-26(12-10-25)22-14-20(23)15-24-16-22/h2-4,13-16,18,21H,5-12H2,1H3/t18-,21+
Definition date:	2020-09-16
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	1-(5-bromopyridin-3-yl)-4-[cis-4-(3-methylphenyl)cyclohexyl]piperazine

QOG

QOG
Name:	5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide
Formula:	C6 H11 N5 O3 S2
SMILES:	C(C)(C)NC(=O)Nc1sc(S(N)(=O)=O)nn1
InChi:	InChI=1S/C6H11N5O3S2/c1-3(2)8-4(12)9-5-10-11-6(15-5)16(7,13)14/h3H,1-2H3,(H2,7,13,14)(H2,8,9,10,12)
Definition date:	2019-12-02
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	5-{[(propan-2-yl)carbamoyl]amino}-1,3,4-thiadiazole-2-sulfonamide

QPY

QPY
Name:	benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate
Formula:	C24 H25 N9 O5
SMILES:	C(c1ccccc1)OC(N5C(C=4NC(=O)C(O)=C(C(=O)NCCn3cnc2c(ncnc23)N)N=4)CCC5)=O
InChi:	InChI=1S/C24H25N9O5/c25-19-17-21(28-12-27-19)32(13-29-17)10-8-26-22(35)16-18(34)23(36)31-20(30-16)15-7-4-9-33(15)24(37)38-11-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,34H,4,7-11H2,(H,26,35)(H2,25,27,28)(H,30,31,36)/t15-/m0/s1
Definition date:	2019-12-06
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate

QQP

QQP
Name:	N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C19 H15 F3 N8 O3
SMILES:	n3cn(CCNC(C2=C(C(NC(c1ccccc1C(F)(F)F)=N2)=O)O)=O)c4c3c(N)ncn4
InChi:	InChI=1S/C19H15F3N8O3/c20-19(21,22)10-4-2-1-3-9(10)15-28-11(13(31)18(33)29-15)17(32)24-5-6-30-8-27-12-14(23)25-7-26-16(12)30/h1-4,7-8,31H,5-6H2,(H,24,32)(H2,23,25,26)(H,28,29,33)
Definition date:	2019-12-09
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	N-[2-(6-amino-9H-purin-9-yl)ethyl]-5-hydroxy-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

QRV

QRV
Name:	2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium
Formula:	C20 H27 F N6 O8 P
SMILES:	c3n(C1C(C(C(COP(O)(O)=O)O1)O)F)c2c(C(NC(N)=N2)=O)[n+]3CCN(c4ccccc4)CCO
InChi:	InChI=1S/C20H26FN6O8P/c21-14-16(29)13(10-34-36(31,32)33)35-19(14)27-11-26(15-17(27)23-20(22)24-18(15)30)7-6-25(8-9-28)12-4-2-1-3-5-12/h1-5,11,13-14,16,19,28-29H,6-10H2,(H4-,22,23,24,30,31,32,33)/p+1/t13-,14+,16-,19-/m1/s1
Definition date:	2019-12-13
Last modified:	2020-12-04
Release date:	2020-12-09
Identifier:	2-amino-9-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-7-{2-[(2-hydroxyethyl)(phenyl)amino]ethyl}-6-oxo-6,9-dihydro-1H-purin-7-ium

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