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LB3

LB3
Name:	(9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol
Formula:	C18 H18 F2 N6 O3
SMILES:	Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O
InChi:	InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1
Definition date:	2022-03-01
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol

MMX

MMX
Name:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
Formula:	C11 H22 N3 O8 P
SMILES:	O=P(O)(O)OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O
InChi:	InChI=1S/C11H22N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h6-10,15-16H,2-5,12H2,1H3,(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)

0GI

0GI
Name:	3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
Formula:	C16 H18 N2 O6
SMILES:	CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
Definition date:	2021-06-09
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1~{H}-indole-2-carboxylic acid

0H1

0H1
Name:	5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
Formula:	C18 H17 N3 O7 S2
SMILES:	CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
Definition date:	2021-06-09
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid

0KI

0KI
Name:	7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
Formula:	C14 H14 Cl N O4
SMILES:	CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1
InChi:	InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)
Definition date:	2021-06-10
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1~{H}-indole-2-carboxylic acid

0O0

0O0
Name:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
Formula:	C23 H22 N4 O4
SMILES:	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C
InChi:	InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3
Definition date:	2021-06-10
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione

FKT

FKT
Name:	4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
Formula:	C35 H33 F3 N8 O3
SMILES:	CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
InChi:	InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
Definition date:	2022-04-28
Last modified:	2022-05-27
Release date:	2022-06-01

GI5

GI5
Name:	3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid
Formula:	C24 H24 N2 O6
SMILES:	CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
InChi:	InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
Definition date:	2022-05-10
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2~{S})-oxan-2-yl]oxymethyl]benzoic acid

H9L

H9L
Name:	4-methylsulfanyl-2-oxidanyl-butanoic acid
Formula:	C5 H10 O3 S
SMILES:	CSCC[CH](O)C(O)=O
InChi:	InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
Definition date:	2020-12-07
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	4-methylsulfanyl-2-oxidanyl-butanoic acid

HZS

HZS
Name:	(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
Formula:	C19 H24 O4
SMILES:	C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
InChi:	InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(1~{R},3~{S})-5-methyl-2-[(1~{S})-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol

05G

05G
Name:	6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Formula:	C18 H16 N2 O8 S2
SMILES:	Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
InChi:	InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
Definition date:	2021-06-01
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7UQ

7UQ
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal

7UW

7UW
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal

9FI

9FI
Name:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
Formula:	C33 H41 N5 O2
SMILES:	NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
InChi:	InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1
Definition date:	2022-01-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide

9P5

9P5
Name:	(1R,3R)-2-[(S)-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol
Formula:	C19 H27 Cl O8 S
SMILES:	C[S](=O)(=O)c1ccc([CH](O)C2[CH](O)CCC[CH]2O)c(Cl)c1OCCC3OCCO3
InChi:	InChI=1S/C19H27ClO8S/c1-29(24,25)14-6-5-11(18(23)16-12(21)3-2-4-13(16)22)17(20)19(14)28-8-7-15-26-9-10-27-15/h5-6,12-13,15-16,18,21-23H,2-4,7-10H2,1H3/t12-,13-,18-/m1/s1
Definition date:	2022-03-11
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(1~{R},3~{R})-2-[(~{S})-[2-chloranyl-3-[2-(1,3-dioxolan-2-yl)ethoxy]-4-methylsulfonyl-phenyl]-oxidanyl-methyl]cyclohexane-1,3-diol

9QL

9QL
Name:	2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1H-pyrazol-3-one
Formula:	C22 H22 N4 O4
SMILES:	CN1NC(=C(C1=O)C(=O)c2ccc(cc2[N+]([O-])=O)N3CCCCC3)c4ccccc4
InChi:	InChI=1S/C22H22N4O4/c1-24-22(28)19(20(23-24)15-8-4-2-5-9-15)21(27)17-11-10-16(14-18(17)26(29)30)25-12-6-3-7-13-25/h2,4-5,8-11,14,23H,3,6-7,12-13H2,1H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	2-methyl-4-(2-nitro-4-piperidin-1-yl-phenyl)carbonyl-5-phenyl-1~{H}-pyrazol-3-one

9R6

9R6
Name:	(1R,2S,3R)-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol
Formula:	C15 H18 F3 N O4 S
SMILES:	C[S](=O)(=O)c1cc(ccc1[CH](O)[CH](C=N)[CH](O)C2CC2)C(F)(F)F
InChi:	InChI=1S/C15H18F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-8,11,13-14,19-21H,2-3H2,1H3/b19-7-/t11-,13+,14-/m0/s1
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(1~{R},2~{S},3~{R})-1-cyclopropyl-2-(iminomethyl)-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propane-1,3-diol

9US

9US
Name:	1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
Formula:	C27 H22 N2 O5
SMILES:	CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4cccc5ccccc45
InChi:	InChI=1S/C27H22N2O5/c1-15-17(25(32)24-21(30)11-6-12-22(24)31)13-14-20-23(15)26(33)29(27(34)28(20)2)19-10-5-8-16-7-3-4-9-18(16)19/h3-5,7-10,13-14,30H,6,11-12H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-3-naphthalen-1-yl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione

9V4

9V4
Name:	2-methylsulfonyl-N-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide
Formula:	C11 H10 F3 N5 O3 S
SMILES:	Cn1nnnc1NC(=O)c2ccc(cc2[S](C)(=O)=O)C(F)(F)F
InChi:	InChI=1S/C11H10F3N5O3S/c1-19-10(16-17-18-19)15-9(20)7-4-3-6(11(12,13)14)5-8(7)23(2,21)22/h3-5H,1-2H3,(H,15,16,18,20)
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	2-methylsulfonyl-~{N}-(1-methyl-1,2,3,4-tetrazol-5-yl)-4-(trifluoromethyl)benzamide

9WC

9WC
Name:	1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
Formula:	C22 H18 N2 O5
SMILES:	CN1C(=O)N(C(=O)c2cc(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
InChi:	InChI=1S/C22H18N2O5/c1-23-16-11-10-13(20(27)19-17(25)8-5-9-18(19)26)12-15(16)21(28)24(22(23)29)14-6-3-2-4-7-14/h2-4,6-7,10-12,25H,5,8-9H2,1H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione

9XI

9XI
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
Formula:	C23 H20 N2 O5
SMILES:	CN1C(=O)N(C(=O)c2c(C)c(ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4
InChi:	InChI=1S/C23H20N2O5/c1-13-15(21(28)20-17(26)9-6-10-18(20)27)11-12-16-19(13)22(29)25(23(30)24(16)2)14-7-4-3-5-8-14/h3-5,7-8,11-12,26H,6,9-10H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione

9XU

9XU
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
Formula:	C24 H22 N2 O5
SMILES:	CN1C(=O)N(Cc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C24H22N2O5/c1-14-16(22(29)21-18(27)9-6-10-19(21)28)11-12-17-20(14)23(30)26(24(31)25(17)2)13-15-7-4-3-5-8-15/h3-5,7-8,11-12,27H,6,9-10,13H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione

9YI

9YI
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
Formula:	C25 H24 N2 O5
SMILES:	CN1C(=O)N(CCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C25H24N2O5/c1-15-17(23(30)22-19(28)9-6-10-20(22)29)11-12-18-21(15)24(31)27(25(32)26(18)2)14-13-16-7-4-3-5-8-16/h3-5,7-8,11-12,28H,6,9-10,13-14H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione

9ZH

9ZH
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
Formula:	C26 H26 N2 O5
SMILES:	CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C26H26N2O5/c1-16-18(24(31)23-20(29)11-6-12-21(23)30)13-14-19-22(16)25(32)28(26(33)27(19)2)15-7-10-17-8-4-3-5-9-17/h3-5,8-9,13-14,29H,6-7,10-12,15H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione

9ZO

9ZO
Name:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
Formula:	C27 H28 N2 O5
SMILES:	CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,30H,6-8,11-13,16H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione

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