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9SI

9SI
Name:	[(2R,3S,4R,5R)-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C18 H24 N6 O7 P
SMILES:	NCc1ccc(C[n+]2cnc3n(cnc3c2N)[CH]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O)cc1
InChi:	InChI=1S/C18H23N6O7P/c19-5-10-1-3-11(4-2-10)6-23-8-22-17-13(16(23)20)21-9-24(17)18-15(26)14(25)12(31-18)7-30-32(27,28)29/h1-4,8-9,12,14-15,18,20,25-26H,5-7,19H2,(H2,27,28,29)/p+1/t12-,14-,15-,18-/m1/s1
Synonyms:	1-benzylamine-adenosine
Definition date:	2021-11-19
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[1-[[4-(aminomethyl)phenyl]methyl]-6-azanyl-purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

9SY

9SY
Name:	[(2R,3S,4R,5R)-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C17 H21 N5 O7 P
SMILES:	Nc1c2ncn([CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O)c2nc[n+]1Cc4ccccc4
InChi:	InChI=1S/C17H20N5O7P/c18-15-12-16(20-8-21(15)6-10-4-2-1-3-5-10)22(9-19-12)17-14(24)13(23)11(29-17)7-28-30(25,26)27/h1-5,8-9,11,13-14,17-18,23-24H,6-7H2,(H2,25,26,27)/p+1/t11-,13-,14-,17-/m1/s1
Synonyms:	1-benzyl-adenosine derivative
Definition date:	2021-11-19
Last modified:	2022-08-22
Release date:	2022-03-23
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-azanyl-1-(phenylmethyl)purin-1-ium-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

9TI

9TI
Name:	2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine
Formula:	C11 H10 N4
SMILES:	Cc1nc2ccccn2c1c3[nH]ncc3
InChi:	InChI=1S/C11H10N4/c1-8-11(9-5-6-12-14-9)15-7-3-2-4-10(15)13-8/h2-7H,1H3,(H,12,14)
Definition date:	2021-11-19
Last modified:	2022-08-22
Release date:	2022-01-19
Identifier:	2-methyl-3-(1~{H}-pyrazol-5-yl)imidazo[1,2-a]pyridine

9V3

9V3
Name:	2-(2-methylpropylamino)-1-[(4R)-4-(6-methylpyridin-2-yl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
Formula:	C19 H25 N3 O S
SMILES:	CC(C)CNCC(=O)N1CCc2sccc2[CH]1c3cccc(C)n3
InChi:	InChI=1S/C19H25N3OS/c1-13(2)11-20-12-18(23)22-9-7-17-15(8-10-24-17)19(22)16-6-4-5-14(3)21-16/h4-6,8,10,13,19-20H,7,9,11-12H2,1-3H3/t19-/m1/s1
Definition date:	2021-11-19
Last modified:	2022-08-22
Release date:	2022-01-26
Identifier:	2-(2-methylpropylamino)-1-[(4~{R})-4-(6-methylpyridin-2-yl)-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

9VO

9VO
Name:	N-(phenylmethyl)pyridin-2-amine
Formula:	C12 H12 N2
SMILES:	C(Nc1ccccn1)c2ccccc2
InChi:	InChI=1S/C12H12N2/c1-2-6-11(7-3-1)10-14-12-8-4-5-9-13-12/h1-9H,10H2,(H,13,14)
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2022-01-26
Identifier:	~{N}-(phenylmethyl)pyridin-2-amine

42I

42I
Name:	N-[6-(4-hydroxyphenyl)-1H-indazol-3-yl]benzamide
Formula:	C20 H15 N3 O2
SMILES:	Oc1ccc(cc1)c2ccc3c([nH]nc3NC(=O)c4ccccc4)c2
InChi:	InChI=1S/C20H15N3O2/c24-16-9-6-13(7-10-16)15-8-11-17-18(12-15)22-23-19(17)21-20(25)14-4-2-1-3-5-14/h1-12,24H,(H2,21,22,23,25)
Definition date:	2021-06-28
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	~{N}-[6-(4-hydroxyphenyl)-1~{H}-indazol-3-yl]benzamide

9WQ

9WQ
Name:	3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid
Formula:	C22 H14 Cl2 N2 O4
SMILES:	OC(=O)C1=NN(Cc2ccc(Cl)c(Cl)c2)C(=O)c3cc(Oc4ccccc4)ccc13
InChi:	InChI=1S/C22H14Cl2N2O4/c23-18-9-6-13(10-19(18)24)12-26-21(27)17-11-15(30-14-4-2-1-3-5-14)7-8-16(17)20(25-26)22(28)29/h1-11H,12H2,(H,28,29)
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	3-[(3,4-dichlorophenyl)methyl]-4-oxidanylidene-6-phenoxy-phthalazine-1-carboxylic acid

9X2

9X2
Name:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide
Formula:	C26 H33 N7 O3
SMILES:	O=C(NCC1CCN(CC1)C(=O)Nc2nccnc2C(=O)NC3Cc4ccccc4C3)[CH]5CCCN5
InChi:	InChI=1S/C26H33N7O3/c34-24(21-6-3-9-27-21)30-16-17-7-12-33(13-8-17)26(36)32-23-22(28-10-11-29-23)25(35)31-20-14-18-4-1-2-5-19(18)15-20/h1-2,4-5,10-11,17,20-21,27H,3,6-9,12-16H2,(H,30,34)(H,31,35)(H,29,32,36)/t21-/m0/s1
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2021-12-08
Identifier:	~{N}-(2,3-dihydro-1~{H}-inden-2-yl)-3-[[4-[[[(2~{S})-pyrrolidin-2-yl]carbonylamino]methyl]piperidin-1-yl]carbonylamino]pyrazine-2-carboxamide

9XM

9XM
Name:	[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
Formula:	C36 H38 Br Cl N10 O8 S
SMILES:	Clc1cc2C(=O)N(CC(=O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1Br
InChi:	InChI=1S/C36H38BrClN10O8S/c37-26-18-28-25(17-27(26)38)34(51)47(20-42-28)19-24(49)16-29-30(6-3-7-39-29)56-36(53)45-57(54,55)48-12-10-46(11-13-48)35(52)44-32-31(40-8-9-41-32)33(50)43-23-14-21-4-1-2-5-22(21)15-23/h1-2,4-5,8-9,17-18,20,23,29-30,39H,3,6-7,10-16,19H2,(H,43,50)(H,45,53)(H,41,44,52)/t29-,30+/m1/s1
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2021-12-08
Identifier:	[(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate

9XS

9XS
Name:	(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
Formula:	C22 H27 N3 O8 S
SMILES:	C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)C(O)=O
InChi:	InChI=1S/C22H27N3O8S/c1-9-16(15(10(2)26)21(30)31)25-17(22(32)33)18(9)34-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)20(28)29/h3-6,9-10,13-16,18,23,26H,7-8H2,1-2H3,(H,24,27)(H,28,29)(H,30,31)(H,32,33)/t9-,10-,13+,14+,15-,16-,18+/m1/s1
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	(2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid

9YU

9YU
Name:	2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
Formula:	C15 H32 O8
SMILES:	COCCOCCOCCOCCOCCOCCOCCO
InChi:	InChI=1S/C15H32O8/c1-17-4-5-19-8-9-21-12-13-23-15-14-22-11-10-20-7-6-18-3-2-16/h16H,2-15H2,1H3
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol

9ZG

9ZG
Name:	(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
Formula:	C20 H26 N4 O3
SMILES:	CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2ccccc2
InChi:	InChI=1S/C20H26N4O3/c1-23(15-21)24(2)19(25)18(13-16-9-5-3-6-10-16)22-20(26)27-14-17-11-7-4-8-12-17/h3-12,18H,13-15,21H2,1-2H3,(H,22,26)/t18-/m0/s1
Definition date:	2021-11-22
Last modified:	2022-08-22
Release date:	2022-01-26
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate

A0U

A0U
Name:	~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
Formula:	C16 H24 N4 O3
SMILES:	CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C)(C)C)C=N
InChi:	InChI=1S/C16H24N4O3/c1-16(2,3)23-15(22)18-20(12-17)11-14(21)19(4)10-13-8-6-5-7-9-13/h5-9,12,17H,10-11H2,1-4H3,(H,18,22)/b17-12+
Definition date:	2021-11-23
Last modified:	2022-08-22
Release date:	2022-01-26
Identifier:	~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate

47I

47I
Name:	4-[3-(4-piperazin-4-ium-1-ylphenyl)-1H-indazol-6-yl]phenol
Formula:	C23 H23 N4 O
SMILES:	Oc1ccc(cc1)c2ccc3c([nH]nc3c4ccc(cc4)N5CC[NH2+]CC5)c2
InChi:	InChI=1S/C23H22N4O/c28-20-8-3-16(4-9-20)18-5-10-21-22(15-18)25-26-23(21)17-1-6-19(7-2-17)27-13-11-24-12-14-27/h1-10,15,24,28H,11-14H2,(H,25,26)/p+1
Synonyms:	4-[3-(4-piperazin-1-ylphenyl)-1H-indazol-6-yl]phenol (uncharged compound's name)
Definition date:	2021-06-28
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	4-[3-(4-piperazin-4-ium-1-ylphenyl)-1~{H}-indazol-6-yl]phenol

FNW

FNW
Name:	[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol
Formula:	C10 H6 Cl2 F3 N3 O
SMILES:	OCc1cn(nn1)c2ccc(Cl)c(c2Cl)C(F)(F)F
InChi:	InChI=1S/C10H6Cl2F3N3O/c11-6-1-2-7(9(12)8(6)10(13,14)15)18-3-5(4-19)16-17-18/h1-3,19H,4H2
Definition date:	2022-01-25
Last modified:	2022-08-22
Release date:	2022-05-04
Identifier:	[1-[2,4-bis(chloranyl)-3-(trifluoromethyl)phenyl]-1,2,3-triazol-4-yl]methanol

A3X

A3X
Name:	N-(3-metoxy-4-hydroxy-acetophenone)thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	COc1cc(ccc1O)C(C)=NNC(N)=S
InChi:	InChI=1S/C10H13N3O2S/c1-6(12-13-10(11)16)7-3-4-8(14)9(5-7)15-2/h3-5,14H,1-2H3,(H3,11,13,16)/b12-6+
Synonyms:	1-[(E)-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-1-(3-methoxy-4-oxidanyl-phenyl)ethylideneamino]thiourea

A4O

A4O
Name:	N-(2,4-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C8 H9 N3 O2 S
SMILES:	NC(=S)NN=Cc1ccc(O)cc1O
InChi:	InChI=1S/C8H9N3O2S/c9-8(14)11-10-4-5-1-2-6(12)3-7(5)13/h1-4,12-13H,(H3,9,11,14)/b10-4+
Synonyms:	1-[(E)-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[2,4-bis(oxidanyl)phenyl]methylideneamino]thiourea

A5I

A5I
Name:	N-(3,5-dimetoxy-4-hydroxybenzyliden)thiosemicarbazone
Formula:	C10 H13 N3 O3 S
SMILES:	COc1cc(C=NNC(N)=S)cc(OC)c1O
InChi:	InChI=1S/C10H13N3O3S/c1-15-7-3-6(5-12-13-10(11)17)4-8(16-2)9(7)14/h3-5,14H,1-2H3,(H3,11,13,17)/b12-5+
Synonyms:	1-[(E)-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-(3,5-dimethoxy-4-oxidanyl-phenyl)methylideneamino]thiourea

A6I

A6I
Name:	N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide
Formula:	C25 H32 N4 O6
SMILES:	CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO
InChi:	InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1
Definition date:	2019-08-02
Last modified:	2022-08-22
Release date:	2020-02-05
Identifier:	(phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

A6Q

A6Q
Name:	N-(3,4-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	CCNC(=S)NN=Cc1ccc(O)c(O)c1
InChi:	InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-3-4-8(14)9(15)5-7/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
Synonyms:	1-[(E)-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[3,4-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea

A7L

A7L
Name:	N-(2,5-dihydroxybenzylidene)-thiosemicarbazone
Formula:	C10 H13 N3 O2 S
SMILES:	CCNC(=S)NN=Cc1cc(O)ccc1O
InChi:	InChI=1S/C10H13N3O2S/c1-2-11-10(16)13-12-6-7-5-8(14)3-4-9(7)15/h3-6,14-15H,2H2,1H3,(H2,11,13,16)/b12-6+
Synonyms:	1-[(E)-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea
Definition date:	2021-11-24
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	1-[(~{E})-[2,5-bis(oxidanyl)phenyl]methylideneamino]-3-ethyl-thiourea

A9I

A9I
Name:	Altiratinib
Formula:	C26 H21 F3 N4 O4
SMILES:	Fc1ccc(NC(=O)C2(CC2)C(=O)Nc3cc(F)c(Oc4ccnc(NC(=O)C5CC5)c4)cc3F)cc1
InChi:	InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)
Synonyms:	N-1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-N-1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Definition date:	2021-11-25
Last modified:	2022-08-22
Release date:	2022-08-03
Identifier:	~{N}1'-[4-[2-(cyclopropylcarbonylamino)pyridin-4-yl]oxy-2,5-bis(fluoranyl)phenyl]-~{N}1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

8X6

8X6
Name:	4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide
Formula:	C14 H16 N4 O S
SMILES:	NC(=O)N1CCN(CC1)c2scc(n2)c3ccccc3
InChi:	InChI=1S/C14H16N4OS/c15-13(19)17-6-8-18(9-7-17)14-16-12(10-20-14)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H2,15,19)
Definition date:	2021-11-08
Last modified:	2022-08-22
Release date:	2022-02-02
Identifier:	4-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carboxamide

8ZC

8ZC
Name:	2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide
Formula:	C16 H12 F N3 O2
SMILES:	NC(=O)c1c(N)c(n2ccccc12)C(=O)c3ccc(F)cc3
InChi:	InChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-8H,18H2,(H2,19,22)
Definition date:	2021-11-09
Last modified:	2022-08-22
Release date:	2022-06-22
Identifier:	2-azanyl-3-(4-fluorophenyl)carbonyl-indolizine-1-carboxamide

8ZL

8ZL
Name:	(5S,8R)-N,N-dimethyl-8-[[(2S)-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
Formula:	C26 H35 N5 O7 S
SMILES:	CNC(=O)CCC(=O)N1CCC[CH]1C(=O)N[CH]2COC(=O)c3ccccc3CSC[CH](NC2=O)C(=O)N(C)C
InChi:	InChI=1S/C26H35N5O7S/c1-27-21(32)10-11-22(33)31-12-6-9-20(31)24(35)28-18-13-38-26(37)17-8-5-4-7-16(17)14-39-15-19(29-23(18)34)25(36)30(2)3/h4-5,7-8,18-20H,6,9-15H2,1-3H3,(H,27,32)(H,28,35)(H,29,34)/t18-,19-,20+/m1/s1
Definition date:	2021-11-10
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	(5~{S},8~{R})-~{N},~{N}-dimethyl-8-[[(2~{S})-1-[4-(methylamino)-4-oxidanylidene-butanoyl]pyrrolidin-2-yl]carbonylamino]-7,11-bis(oxidanylidene)-10-oxa-3-thia-6-azabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide

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