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Q0T

Q0T
Name:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Formula:	C12 H12 N6 O2
SMILES:	CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate

Q0W

Q0W
Name:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Formula:	C10 H10 N6
SMILES:	CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile

Q0Z

Q0Z
Name:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Formula:	C14 H11 Cl F N5
SMILES:	Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:	InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine

Q1H

Q1H
Name:	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine
Formula:	C13 H10 F3 N3 O
SMILES:	Nc1nc2cc(ccc2n1Cc3occc3)C(F)(F)F
InChi:	InChI=1S/C13H10F3N3O/c14-13(15,16)8-3-4-11-10(6-8)18-12(17)19(11)7-9-2-1-5-20-9/h1-6H,7H2,(H2,17,18)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	1-(furan-2-ylmethyl)-5-(trifluoromethyl)benzimidazol-2-amine

Q1K

Q1K
Name:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C10 H14 N6 O2 S
SMILES:	C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Q1N

Q1N
Name:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Formula:	C20 H27 N7 O5 S
SMILES:	Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:	InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide

Q1Q

Q1Q
Name:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
Formula:	C14 H15 N3
SMILES:	N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:	InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine

IS7

IS7
Name:	1,5-dimethyl-3~{H}-indol-2-one
Formula:	C10 H11 N O
SMILES:	CN1C(=O)Cc2cc(C)ccc12
InChi:	InChI=1S/C10H11NO/c1-7-3-4-9-8(5-7)6-10(12)11(9)2/h3-5H,6H2,1-2H3
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	1,5-dimethyl-3~{H}-indol-2-one

KK6

KK6
Name:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
Formula:	C31 H29 F N6 O3
SMILES:	COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
InChi:	InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3
Definition date:	2020-06-24
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

MW8

MW8
Name:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
Formula:	C27 H25 Br N4 O2
SMILES:	Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
InChi:	InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
Definition date:	2019-10-25
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

HE9

HE9
Name:	methyl 3,4-bis(oxidanyl)benzoate
Formula:	C8 H8 O4
SMILES:	COC(=O)c1ccc(O)c(O)c1
InChi:	InChI=1S/C8H8O4/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,9-10H,1H3
Definition date:	2020-12-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	methyl 3,4-bis(oxidanyl)benzoate

HER

HER
Name:	7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one
Formula:	C16 H12 O8
SMILES:	COc1cc(O)c2C(=O)C(=C(Oc2c1)c3cc(O)c(O)c(O)c3)O
InChi:	InChI=1S/C16H12O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,17-20,22H,1H3
Definition date:	2020-12-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]chromen-4-one

HF0

HF0
Name:	(2S,3S)-3,5-dihydroxy-7-methoxy-2-(3,4,5-trihydroxyphenyl)chroman-4-one
Formula:	C16 H14 O8
SMILES:	COc1cc(O)c2C(=O)[CH](O)[CH](Oc2c1)c3cc(O)c(O)c(O)c3
InChi:	InChI=1S/C16H14O8/c1-23-7-4-8(17)12-11(5-7)24-16(15(22)14(12)21)6-2-9(18)13(20)10(19)3-6/h2-5,15-20,22H,1H3/t15-,16+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S},3~{S})-7-methoxy-3,5-bis(oxidanyl)-2-[3,4,5-tris(oxidanyl)phenyl]-2,3-dihydrochromen-4-one

SL7

SL7
Name:	5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid
Formula:	C19 H18 N6 O4
SMILES:	CN(C)c1noc(n1)c2cccc(CNc3ccc4n[nH]c(C(O)=O)c4c3)c2O
InChi:	InChI=1S/C19H18N6O4/c1-25(2)19-21-17(29-24-19)12-5-3-4-10(16(12)26)9-20-11-6-7-14-13(8-11)15(18(27)28)23-22-14/h3-8,20,26H,9H2,1-2H3,(H,22,23)(H,27,28)
Definition date:	2020-03-11
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-[[3-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-2-oxidanyl-phenyl]methylamino]-2~{H}-indazole-3-carboxylic acid

SLG

SLG
Name:	2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid
Formula:	C24 H17 Cl2 F N2 O3
SMILES:	CN(Cc1ccc(F)cc1c2ccc(C(O)=O)c(Cl)c2)C(=O)c3[nH]c4cc(Cl)ccc4c3
InChi:	InChI=1S/C24H17Cl2FN2O3/c1-29(23(30)22-9-14-2-5-16(25)10-21(14)28-22)12-15-3-6-17(27)11-19(15)13-4-7-18(24(31)32)20(26)8-13/h2-11,28H,12H2,1H3,(H,31,32)
Definition date:	2020-03-11
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	2-chloranyl-4-[2-[[(6-chloranyl-1~{H}-indol-2-yl)carbonyl-methyl-amino]methyl]-5-fluoranyl-phenyl]benzoic acid

SLJ

SLJ
Name:	5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid
Formula:	C18 H20 N4 O3
SMILES:	CCCOc1ncccc1CN(C)c2ccc3n[nH]c(C(O)=O)c3c2
InChi:	InChI=1S/C18H20N4O3/c1-3-9-25-17-12(5-4-8-19-17)11-22(2)13-6-7-15-14(10-13)16(18(23)24)21-20-15/h4-8,10H,3,9,11H2,1-2H3,(H,20,21)(H,23,24)
Definition date:	2020-03-11
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-[methyl-[(2-propoxypyridin-3-yl)methyl]amino]-2~{H}-indazole-3-carboxylic acid

SQH

SQH
Name:	2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one
Formula:	C15 H10 O6
SMILES:	Oc1ccc(cc1O)C2=CC(=O)c3ccc(O)c(O)c3O2
InChi:	InChI=1S/C15H10O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-6,16-17,19-20H
Synonyms:	3',4',7,8-Tetrahydroxyflavone
Definition date:	2020-05-15
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	2-[3,4-bis(oxidanyl)phenyl]-7,8-bis(oxidanyl)chromen-4-one

FJL

FJL
Name:	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid
Formula:	C36 H54 O10
SMILES:	CC1(C)[CH](CC[C]2(C)[CH]1CC[C]3(C)[CH]2C(=O)C=C4[CH]5C[C](C)(CC[C]5(C)CC[C]34C)C(O)=O)O[CH]6O[CH]([CH](O)[CH](O)[CH]6O)C(O)=O
InChi:	InChI=1S/C36H54O10/c1-31(2)21-8-11-36(7)27(34(21,5)10-9-22(31)45-29-25(40)23(38)24(39)26(46-29)28(41)42)20(37)16-18-19-17-33(4,30(43)44)13-12-32(19,3)14-15-35(18,36)6/h16,19,21-27,29,38-40H,8-15,17H2,1-7H3,(H,41,42)(H,43,44)/t19-,21-,22-,23-,24-,25+,26-,27+,29+,32+,33-,34-,35+,36+/m0/s1
Definition date:	2020-05-22
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S},3~{S},4~{S},5~{R},6~{R})-6-[[(3~{S},4~{a}~{R},6~{a}~{R},6~{b}~{S},8~{a}~{S},11~{S},12~{a}~{R},14~{a}~{R},14~{b}~{S})-11-carboxy-4,4,6~{a},6~{b},8~{a},11,14~{b}-heptamethyl-14-oxidanylidene-2,3,4~{a},5,6,7,8,9,10,12,12~{a},14~{a}-dodecahydro-1~{H}-picen-3-yl]oxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid

J3F

J3F
Name:	(5S)-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
Formula:	C26 H29 N3 O5 S
SMILES:	CCN(CC)c1ccc2c(OC(=O)C=C2N(C)CCOc3ccc(C[CH]4SC(=O)NC4=O)cc3)c1
InChi:	InChI=1S/C26H29N3O5S/c1-4-29(5-2)18-8-11-20-21(16-24(30)34-22(20)15-18)28(3)12-13-33-19-9-6-17(7-10-19)14-23-25(31)27-26(32)35-23/h6-11,15-16,23H,4-5,12-14H2,1-3H3,(H,27,31,32)/t23-/m0/s1
Definition date:	2021-03-31
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(5~{S})-5-[[4-[2-[[7-(diethylamino)-2-oxidanylidene-chromen-4-yl]-methyl-amino]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

U8B

U8B
Name:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C22 H29 N5 O9 S2
SMILES:	N[CH](CCC(=O)N[CH](CS[C]1(Cc2ccccc2)NC(=O)[C](S)(CO)NC1=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C22H29N5O9S2/c23-13(18(33)34)6-7-15(29)25-14(17(32)24-9-16(30)31)10-38-22(8-12-4-2-1-3-5-12)20(36)26-21(37,11-28)19(35)27-22/h1-5,13-14,28,37H,6-11,23H2,(H,24,32)(H,25,29)(H,26,36)(H,27,35)(H,30,31)(H,33,34)/t13-,14-,21+,22+/m0/s1
Definition date:	2021-01-28
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-3-[(2~{R},5~{R})-5-(hydroxymethyl)-3,6-bis(oxidanylidene)-2-(phenylmethyl)-5-sulfanyl-piperazin-2-yl]sulfanyl-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

PN8

PN8
Name:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
Formula:	C7 H14 N3 O4
SMILES:	O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
Definition date:	2020-04-26
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol

UUB

UUB
Name:	(E)-N-[4-[(1R,3R)-3-[[5-chloranyl-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
Formula:	C30 H33 Cl N6 O2
SMILES:	CN(C)CC=CC(=O)Nc1ccc(O[CH]2CCC[CH](C2)Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)cc1
InChi:	InChI=1S/C30H33ClN6O2/c1-37(2)16-6-11-28(38)34-20-12-14-22(15-13-20)39-23-8-5-7-21(17-23)35-30-33-19-26(31)29(36-30)25-18-32-27-10-4-3-9-24(25)27/h3-4,6,9-15,18-19,21,23,32H,5,7-8,16-17H2,1-2H3,(H,34,38)(H,33,35,36)/t21-,23-/m1/s1
Synonyms:	(~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide
Definition date:	2021-03-19
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(~{E})-~{N}-[4-[(1~{R},3~{R})-3-[[5-chloranyl-4-(1~{H}-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]oxyphenyl]-4-(dimethylamino)but-2-enamide

W5Y

W5Y
Name:	5'-O-(L-phenylalanylsulfamoyl)adenosine
Formula:	C19 H23 N7 O7 S
SMILES:	c1ccccc1CC(N)C(=O)NS(=O)(OCC2OC(C(C2O)O)n3c4c(nc3)c(ncn4)N)=O
InChi:	InChI=1S/C19H23N7O7S/c20-11(6-10-4-2-1-3-5-10)18(29)25-34(30,31)32-7-12-14(27)15(28)19(33-12)26-9-24-13-16(21)22-8-23-17(13)26/h1-5,8-9,11-12,14-15,19,27-28H,6-7,20H2,(H,25,29)(H2,21,22,23)/t11-,12+,14+,15+,19+/m0/s1
Definition date:	2020-09-29
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5'-O-(L-phenylalanylsulfamoyl)adenosine

V5M

V5M
Name:	(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid
Formula:	C19 H18 O6
SMILES:	c1(c(cc(cc1)C=Cc2cc(cc(c2O)OC)C=CC(=O)O)OC)O
InChi:	InChI=1S/C19H18O6/c1-24-16-10-12(4-7-15(16)20)3-6-14-9-13(5-8-18(21)22)11-17(25-2)19(14)23/h3-11,20,23H,1-2H3,(H,21,22)/b6-3+,8-5+
Definition date:	2020-06-30
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2E)-3-{4-hydroxy-3-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl}prop-2-enoic acid

V5P

V5P
Name:	lignostilbene
Formula:	C16 H16 O4
SMILES:	c1(ccc(O)c(c1)OC)C=Cc2cc(c(cc2)O)OC
InChi:	InChI=1S/C16H16O4/c1-19-15-9-11(5-7-13(15)17)3-4-12-6-8-14(18)16(10-12)20-2/h3-10,17-18H,1-2H3/b4-3+
Synonyms:	4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)
Definition date:	2020-06-30
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4,4'-[(E)-ethene-1,2-diyl]bis(2-methoxyphenol)

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