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N7X

N7X
Name:	5'-O-[(R)-hydroxy(sulfanylidene)-lambda~5~-phosphanyl]-2'-O-(2-methoxyethyl)-5-methylcytidine
Formula:	C13 H22 N3 O8 P S
SMILES:	C(COC)OC1C(OC(C1O)COP(O)(O)=S)N2C(N=C(C(C)=C2)N)=O
InChi:	InChI=1S/C13H22N3O8PS/c1-7-5-16(13(18)15-11(7)14)12-10(22-4-3-21-2)9(17)8(24-12)6-23-25(19,20)26/h5,8-10,12,17H,3-4,6H2,1-2H3,(H2,14,15,18)(H2,19,20,26)/t8-,9-,10-,12-/m1/s1
Definition date:	2020-02-11
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	2'-O-(2-methoxyethyl)-5-methyl-5'-O-thiophosphonocytidine

DC1

DC1
Name:	5,5-DIMETHYLCYCLOHEXANE-1,3-DIONE
Formula:	C8 H12 O2
SMILES:	O=C1CC(=O)CC(C)(C)C1
InChi:	InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3
Synonyms:	2,2 DIMETHYL,1,6 CYCLOHEXA DIONE
Definition date:	2004-09-14
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5,5-dimethylcyclohexane-1,3-dione

P4N

P4N
Name:	6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one
Formula:	C22 H20 F3 N5 O3 S
SMILES:	C[S](=O)(=O)c1cccc(CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)c1
InChi:	InChI=1S/C22H20F3N5O3S/c1-34(32,33)16-4-2-3-13(9-16)11-26-20-17(22(23,24)25)12-27-21(30-20)28-15-6-7-18-14(10-15)5-8-19(31)29-18/h2-4,6-7,9-10,12H,5,8,11H2,1H3,(H,29,31)(H2,26,27,28,30)
Definition date:	2020-04-15
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	6-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1~{H}-quinolin-2-one

P7N

P7N
Name:	~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
Formula:	C22 H22 F3 N7 O3 S
SMILES:	CN(c1ncccc1CNc2nc(Nc3ccc4NC(=O)CCc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
InChi:	InChI=1S/C22H22F3N7O3S/c1-32(36(2,34)35)20-14(4-3-9-26-20)11-27-19-16(22(23,24)25)12-28-21(31-19)29-15-6-7-17-13(10-15)5-8-18(33)30-17/h3-4,6-7,9-10,12H,5,8,11H2,1-2H3,(H,30,33)(H2,27,28,29,31)
Definition date:	2020-04-16
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-3,4-dihydro-1~{H}-quinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

P9K

P9K
Name:	N-Methyl-N-(2-{[2-(2-oxo-2,3-dihydro-1H-indol-5-ylamino)-5-trifluoromethyl-pyrimidin-4-ylamino]-methyl}-phenyl)-methanesulfonamide
Formula:	C22 H19 F3 N6 O3 S
SMILES:	CN(c1ccccc1C=Nc2nc(Nc3ccc4NC(=O)Cc4c3)ncc2C(F)(F)F)[S](C)(=O)=O
InChi:	InChI=1S/C22H19F3N6O3S/c1-31(35(2,33)34)18-6-4-3-5-13(18)11-26-20-16(22(23,24)25)12-27-21(30-20)28-15-7-8-17-14(9-15)10-19(32)29-17/h3-9,11-12H,10H2,1-2H3,(H,29,32)(H,27,28,30)/b26-11+
Definition date:	2020-04-20
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	~{N}-methyl-~{N}-[2-[(~{E})-[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]phenyl]methanesulfonamide

PKE

PKE
Name:	~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
Formula:	C20 H21 N7 O3 S
SMILES:	CN(c1ncccc1CNc2ccnc(Nc3ccc4NC(=O)Cc4c3)n2)[S](C)(=O)=O
InChi:	InChI=1S/C20H21N7O3S/c1-27(31(2,29)30)19-13(4-3-8-21-19)12-23-17-7-9-22-20(26-17)24-15-5-6-16-14(10-15)11-18(28)25-16/h3-10H,11-12H2,1-2H3,(H,25,28)(H2,22,23,24,26)
Definition date:	2020-04-24
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	~{N}-methyl-~{N}-[3-[[[2-[(2-oxidanylidene-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide

EWO

EWO
Name:	(4R)-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine
Formula:	C12 H12 F N3
SMILES:	Fc1ccc(cc1)[CH]2NCCc3[nH]cnc23
InChi:	InChI=1S/C12H12FN3/c13-9-3-1-8(2-4-9)11-12-10(5-6-14-11)15-7-16-12/h1-4,7,11,14H,5-6H2,(H,15,16)/t11-/m1/s1
Definition date:	2020-02-12
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	(4~{R})-4-(4-fluorophenyl)-4,5,6,7-tetrahydro-1~{H}-imidazo[4,5-c]pyridine

PVT

PVT
Name:	5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one
Formula:	C19 H15 F3 N6 O
SMILES:	FC(F)(F)c1cnc(Nc2ccc3NC(=O)Cc3c2)nc1NCc4cccnc4
InChi:	InChI=1S/C19H15F3N6O/c20-19(21,22)14-10-25-18(28-17(14)24-9-11-2-1-5-23-8-11)26-13-3-4-15-12(6-13)7-16(29)27-15/h1-6,8,10H,7,9H2,(H,27,29)(H2,24,25,26,28)
Definition date:	2020-04-29
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5-[[4-(pyridin-3-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-dihydroindol-2-one

Q2H

Q2H
Name:	~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide
Formula:	C19 H17 F3 N6 O2 S
SMILES:	CN(c1ncccc1C=Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)[S](C)(=O)=O
InChi:	InChI=1S/C19H17F3N6O2S/c1-28(31(2,29)30)17-13(7-6-10-23-17)11-24-16-15(19(20,21)22)12-25-18(27-16)26-14-8-4-3-5-9-14/h3-12H,1-2H3,(H,25,26,27)/b24-11+
Definition date:	2020-05-07
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	~{N}-methyl-~{N}-[3-[(~{E})-[2-phenylazanyl-5-(trifluoromethyl)pyrimidin-4-yl]iminomethyl]pyridin-2-yl]methanesulfonamide

Q6N

Q6N
Name:	2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
Formula:	C39 H51 N5 O6
SMILES:	COc1cccc(OC)c1c2cc(nn2c3ccc(cc3C(C)C)C(=O)N(C)CCCN(C)C)C(=O)NC4(C5CC6CC(C5)CC4C6)C(O)=O
InChi:	InChI=1S/C39H51N5O6/c1-23(2)29-21-26(37(46)43(5)15-9-14-42(3)4)12-13-31(29)44-32(35-33(49-6)10-8-11-34(35)50-7)22-30(41-44)36(45)40-39(38(47)48)27-17-24-16-25(19-27)20-28(39)18-24/h8,10-13,21-25,27-28H,9,14-20H2,1-7H3,(H,40,45)(H,47,48)/t24-,25+,27-,28+,39-
Definition date:	2020-05-26
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	2-[[5-(2,6-dimethoxyphenyl)-1-[4-[3-(dimethylamino)propyl-methyl-carbamoyl]-2-propan-2-yl-phenyl]pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid

Q6Q

Q6Q
Name:	2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid
Formula:	C32 H31 Cl N4 O5
SMILES:	COc1cccc(OC)c1c2cc(nn2c3ccnc4cc(Cl)ccc34)C(=O)NC5(C6CC7CC(C6)CC5C7)C(O)=O
InChi:	InChI=1S/C32H31ClN4O5/c1-41-27-4-3-5-28(42-2)29(27)26-16-24(36-37(26)25-8-9-34-23-15-21(33)6-7-22(23)25)30(38)35-32(31(39)40)19-11-17-10-18(13-19)14-20(32)12-17/h3-9,15-20H,10-14H2,1-2H3,(H,35,38)(H,39,40)/t17-,18+,19-,20+,32-
Definition date:	2020-05-26
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	2-[[1-(7-chloranylquinolin-4-yl)-5-(2,6-dimethoxyphenyl)pyrazol-3-yl]carbonylamino]adamantane-2-carboxylic acid

QCB

QCB
Name:	(2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid
Formula:	C16 H23 N6 O10 P
SMILES:	C[CH](O)[CH](NC(=O)C[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:	InChI=1S/C16H23N6O10P/c1-6(23)9(16(27)28)21-8(24)3-33(29,30)31-2-7-11(25)12(26)15(32-7)22-5-20-10-13(17)18-4-19-14(10)22/h4-7,9,11-12,15,23,25-26H,2-3H2,1H3,(H,21,24)(H,27,28)(H,29,30)(H2,17,18,19)/t6-,7-,9+,11-,12-,15-/m1/s1
Definition date:	2020-06-04
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	(2~{S},3~{R})-2-[2-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]ethanoylamino]-3-oxidanyl-butanoic acid

R1D

R1D
Name:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide
Formula:	C21 H18 F3 N3 O5
SMILES:	COc1c(ccc(c1)CCNC(C=3N=C(c2ccccc2C(F)(F)F)NC(C=3O)=O)=O)O
InChi:	InChI=1S/C21H18F3N3O5/c1-32-15-10-11(6-7-14(15)28)8-9-25-19(30)16-17(29)20(31)27-18(26-16)12-4-2-3-5-13(12)21(22,23)24/h2-7,10,28-29H,8-9H2,1H3,(H,25,30)(H,26,27,31)
Definition date:	2020-01-23
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-2-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide

R7J

R7J
Name:	[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid
Formula:	C16 H11 F O3
SMILES:	c2cc1c(c(CC(O)=O)co1)cc2c3cccc(c3)F
InChi:	InChI=1S/C16H11FO3/c17-13-3-1-2-10(6-13)11-4-5-15-14(7-11)12(9-20-15)8-16(18)19/h1-7,9H,8H2,(H,18,19)
Definition date:	2020-02-06
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	[5-(3-fluorophenyl)-1-benzofuran-3-yl]acetic acid

R7P

R7P
Name:	2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one
Formula:	C25 H29 N7 O2
SMILES:	COc1cc(ccc1Nc4ncc3NC(=O)Nc2cc(C)ccc2c3n4)N5CC(C)NC(C)C5
InChi:	InChI=1S/C25H29N7O2/c1-14-5-7-18-20(9-14)29-25(33)30-21-11-26-24(31-23(18)21)28-19-8-6-17(10-22(19)34-4)32-12-15(2)27-16(3)13-32/h5-11,15-16,27H,12-13H2,1-4H3,(H,26,28,31)(H2,29,30,33)/t15-,16+
Definition date:	2020-02-06
Last modified:	2021-02-05
Release date:	2021-02-10
Identifier:	2-({4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-2-methoxyphenyl}amino)-9-methyl-5,7-dihydro-6H-pyrimido[5,4-d][1,3]benzodiazepin-6-one

16M

16M
Name:	(ethylsulfanyl)benzene
Formula:	C8 H10 S
SMILES:	ethyl phenyl sulfide
InChi:	InChI=1S/C8H10S/c1-2-9-8-6-4-3-5-7-8/h3-7H,2H2,1H3
Synonyms:	ethy lphenyl sulfide
Definition date:	2012-10-22
Last modified:	2021-02-02
Release date:	2013-10-30
Identifier:	(ethylsulfanyl)benzene

VCP

VCP
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1cnc(c(c1[C@H]=NC(CC3c2ccccc2NC3=O)C(O)=O)O)C)OP(O)(O)=O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,16,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-,16?/m0/s1
Definition date:	2020-07-28
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-3-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]-L-alanine

VCS

VCS
Name:	4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O8 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3c2ccccc2NC3=O)C(=O)O)[O-])C)OP(=O)(O)O
InChi:	InChI=1S/C19H20N3O8P/c1-10-17(23)14(11(7-20-10)9-30-31(27,28)29)8-21-16(19(25)26)6-13-12-4-2-3-5-15(12)22-18(13)24/h2-5,7-8,13,21,23H,6,9H2,1H3,(H,22,24)(H,25,26)(H2,27,28,29)/b21-8+/t13-/m0/s1
Definition date:	2020-07-29
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3S)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

VE4

VE4
Name:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O9 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
Definition date:	2020-07-31
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

XWS

XWS
Name:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol
Formula:	C10 H14 N2 O2
SMILES:	N1(CCC(NC1O)O)c2ccccc2
InChi:	InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h1-5,9-11,13-14H,6-7H2/t9-,10-/m1/s1
Definition date:	2021-01-18
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	(2R,4R)-1-phenylhexahydropyrimidine-2,4-diol

X51

X51
Name:	1-[(4-aminobutyl)amino]ethane-1,1-diol
Formula:	C6 H16 N2 O2
SMILES:	CC(O)(NCCCCN)O
InChi:	InChI=1S/C6H16N2O2/c1-6(9,10)8-5-3-2-4-7/h8-10H,2-5,7H2,1H3
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	1-[(4-aminobutyl)amino]ethane-1,1-diol

X54

X54
Name:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
Formula:	C9 H23 N3 O2
SMILES:	C(CCNCCCCNC(C)(O)O)N
InChi:	InChI=1S/C9H23N3O2/c1-9(13,14)12-8-3-2-6-11-7-4-5-10/h11-14H,2-8,10H2,1H3
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol

X5A

X5A
Name:	N-(4-aminobutyl)acetamide
Formula:	C6 H14 N2 O
SMILES:	CC(NCCCCN)=O
InChi:	InChI=1S/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)
Synonyms:	N-Acetylputrescine
Definition date:	2020-11-30
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	N-(4-aminobutyl)acetamide

XY4

XY4
Name:	N-phenyl-N'-propan-2-ylurea
Formula:	C10 H14 N2 O
SMILES:	N(C(=O)Nc1ccccc1)C(C)C
InChi:	InChI=1S/C10H14N2O/c1-8(2)11-10(13)12-9-6-4-3-5-7-9/h3-8H,1-2H3,(H2,11,12,13)
Definition date:	2021-01-19
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	N-phenyl-N'-propan-2-ylurea

X9D

X9D
Name:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate
Formula:	C19 H20 N3 O9 P
SMILES:	C(c1c[nH+]c(c(c1[C@H]=[NH+][C-](CC3(O)c2ccccc2NC3=O)C(O)=O)[O-])C)OP(O)(=O)O
InChi:	InChI=1S/C19H20N3O9P/c1-10-16(23)12(11(7-20-10)9-31-32(28,29)30)8-21-15(17(24)25)6-19(27)13-4-2-3-5-14(13)22-18(19)26/h2-5,7-8,21,23,27H,6,9H2,1H3,(H,22,26)(H,24,25)(H2,28,29,30)/b21-8+/t19-/m1/s1
Definition date:	2020-12-07
Last modified:	2021-01-29
Release date:	2021-02-03
Identifier:	4-[(E)-({1-carboxy-2-[(3R)-3-hydroxy-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-id-1-yl}iminio)methyl]-2-methyl-5-[(phosphonooxy)methyl]pyridin-1-ium-3-olate

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