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JHE

JHE
Name:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one
Formula:	C24 H18 F3 N O3
SMILES:	CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:	InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
Definition date:	2019-02-25
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

TDB

TDB
Name:	6-METHYL-2(PROPANE-1-SULFONYL)-2H-THIENO[3,2-D][1,2,3]DIAZABORININ-1-OL
Formula:	C9 H13 B N2 O3 S2
SMILES:	O=S(=O)(N1N=Cc2sc(cc2B1O)C)CCC
InChi:	InChI=1S/C9H13BN2O3S2/c1-3-4-17(14,15)12-10(13)8-5-7(2)16-9(8)6-11-12/h5-6,13H,3-4H2,1-2H3
Synonyms:	Diazaborine
Definition date:	1999-07-08
Last modified:	2021-06-23
Identifier:	6-methyl-2-(propylsulfonyl)thieno[3,2-d][1,2,3]diazaborinin-1(2H)-ol

K7K

K7K
Name:	2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanal
Formula:	C19 H26 N3 O6 P
SMILES:	CCCCCC[P](=O)(OC[CH](N)C(O)=O)Oc1cccnc1c2ncccc2O
InChi:	InChI=1S/C19H26N3O6P/c1-2-3-4-5-12-29(26,27-13-14(20)19(24)25)28-16-9-7-11-22-18(16)17-15(23)8-6-10-21-17/h6-11,14,23H,2-5,12-13,20H2,1H3,(H,24,25)/t14-,29-/m0/s1
Definition date:	2019-05-01
Last modified:	2021-06-22
Release date:	2019-12-25
Identifier:	(2~{S})-2-azanyl-3-[hexyl-[2-(3-oxidanylpyridin-2-yl)pyridin-3-yl]oxy-phosphoryl]oxy-propanoic acid

V31

V31
Name:	5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
Formula:	C14 H12 Br N O4 S
SMILES:	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
InChi:	InChI=1S/C14H12BrNO4S/c15-11-6-7-13(12(8-11)14(17)18)16-21(19,20)9-10-4-2-1-3-5-10/h1-8,16H,9H2,(H,17,18)
Definition date:	2020-06-10
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid

WG1

WG1
Name:	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C20 H27 F2 N5 O4 S
SMILES:	c2nc(NC1CCN(CC1)S(C)(=O)=O)nc3c2C=C(C(N3C4CCCC4(C)O)=O)C(F)F
InChi:	InChI=1S/C20H27F2N5O4S/c1-20(29)7-3-4-15(20)27-17-12(10-14(16(21)22)18(27)28)11-23-19(25-17)24-13-5-8-26(9-6-13)32(2,30)31/h10-11,13,15-16,29H,3-9H2,1-2H3,(H,23,24,25)/t15-,20-/m1/s1
Definition date:	2020-10-27
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	6-(difluoromethyl)-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyrido[2,3-d]pyrimidin-7(8H)-one

V41

V41
Name:	(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide
Formula:	C9 H11 N5 O
SMILES:	N(=N/C(C(N)=O)/C(N)=N)c1ccccc1
InChi:	InChI=1S/C9H11N5O/c10-8(11)7(9(12)15)14-13-6-4-2-1-3-5-6/h1-5,7H,(H3,10,11)(H2,12,15)/b14-13+/t7-/m1/s1
Definition date:	2020-06-22
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(2R,3Z)-3-amino-3-imino-2-[(E)-phenyldiazenyl]propanamide

XZM

XZM
Name:	N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide
Formula:	C42 H40 F3 N7 O7 S5
SMILES:	N1(Cc2c(CC1)cccc2C(=O)Nc4nc3c(cccc3)s4)c8scc(C(NS(c5cc(S(=O)(C(F)(F)F)=O)c(cc5)NC(CCN6CCOCC6)CSc7ccccc7)(=O)=O)=O)n8
InChi:	InChI=1S/C42H40F3N7O7S5/c43-42(44,45)63(55,56)37-23-30(13-14-34(37)46-28(16-17-51-19-21-59-22-20-51)25-60-29-8-2-1-3-9-29)64(57,58)50-39(54)35-26-61-41(48-35)52-18-15-27-7-6-10-31(32(27)24-52)38(53)49-40-47-33-11-4-5-12-36(33)62-40/h1-14,23,26,28,46H,15-22,24-25H2,(H,50,54)(H,47,49,53)/t28-/m1/s1
Definition date:	2021-01-22
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	N-(1,3-benzothiazol-2-yl)-2-(4-{[(4-{[(2R)-4-(morpholin-4-yl)-1-(phenylsulfanyl)butan-2-yl]amino}-3-[(trifluoromethyl)sulfonyl]phenyl)sulfonyl]carbamoyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline-8-carboxamide

YXA

YXA
Name:	5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
Formula:	C15 H12 Br N O3
SMILES:	OC(=O)c1cc(Cn2ccc3ccc(Br)cc32)oc1C
InChi:	InChI=1S/C15H12BrNO3/c1-9-13(15(18)19)7-12(20-9)8-17-5-4-10-2-3-11(16)6-14(10)17/h2-7H,8H2,1H3,(H,18,19)
Definition date:	2021-04-05
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	5-[(6-bromo-1H-indol-1-yl)methyl]-2-methylfuran-3-carboxylic acid

Y36

Y36
Name:	N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide
Formula:	C29 H30 N6 O3 S
SMILES:	c2(cc(C1=CN(C(C(=C1)NC)=O)C)cc3c2ccn3C(c4ncccc4)(c5ncccc5)C)NS(CC)(=O)=O
InChi:	InChI=1S/C29H30N6O3S/c1-5-39(37,38)33-23-16-20(21-17-24(30-3)28(36)34(4)19-21)18-25-22(23)12-15-35(25)29(2,26-10-6-8-13-31-26)27-11-7-9-14-32-27/h6-19,30,33H,5H2,1-4H3
Definition date:	2020-07-30
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-[1-methyl-5-(methylamino)-6-oxo-1,6-dihydropyridin-3-yl]-1H-indol-4-yl}ethanesulfonamide

WAM

WAM
Name:	2-[(~{E})-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1-methyl-quinoline-4-carboxamide
Formula:	C20 H19 N2 O3
SMILES:	C[n+]1c(cc(c2c1cccc2)C(=O)N)[C@H]=[C@H]c3cc(OC)c(cc3)O
InChi:	InChI=1S/C20H18N2O3/c1-22-14(9-7-13-8-10-18(23)19(11-13)25-2)12-16(20(21)24)15-5-3-4-6-17(15)22/h3-12H,1-2H3,(H2,21,24)/p+1
Definition date:	2020-10-05
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	4-carbamoyl-2-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1-methylquinolin-1-ium

WBJ

WBJ
Name:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid
Formula:	C12 H15 N2 O7 P
SMILES:	Cc1c(c(C/N=C(/C(O)=O)C=C)c(COP(O)(O)=O)cn1)O
InChi:	InChI=1S/C12H15N2O7P/c1-3-10(12(16)17)14-5-9-8(6-21-22(18,19)20)4-13-7(2)11(9)15/h3-4,15H,1,5-6H2,2H3,(H,16,17)(H2,18,19,20)/b14-10+
Definition date:	2020-10-08
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(2E)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)imino]but-3-enoic acid

WC4

WC4
Name:	(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol
Formula:	C16 H19 O8 P
SMILES:	COc3c(C1C(C(C(COP(O)(=O)O)O1)O)O)cc2c(cccc2)c3
InChi:	InChI=1S/C16H19O8P/c1-22-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(24-16)8-23-25(19,20)21/h2-7,13-18H,8H2,1H3,(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
Definition date:	2020-10-12
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(1S)-1,4-anhydro-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-ribitol

WCG

WCG
Name:	(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol
Formula:	C16 H21 O14 P3
SMILES:	COc2cc1ccccc1cc2C3C(C(C(COP(=O)(O)OP(O)(=O)OP(O)(O)=O)O3)O)O
InChi:	InChI=1S/C16H21O14P3/c1-26-12-7-10-5-3-2-4-9(10)6-11(12)16-15(18)14(17)13(28-16)8-27-32(22,23)30-33(24,25)29-31(19,20)21/h2-7,13-18H,8H2,1H3,(H,22,23)(H,24,25)(H2,19,20,21)/t13-,14-,15-,16+/m1/s1
Definition date:	2020-10-13
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(1S)-1,4-anhydro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-1-(3-methoxynaphthalen-2-yl)-D-ribitol

QDZ

QDZ
Name:	~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine
Formula:	C21 H21 N7
SMILES:	CN(C)Cc1cnn(c1)c2ccnc3[nH]c(nc23)c4cccc5n(C)ccc45
InChi:	InChI=1S/C21H21N7/c1-26(2)12-14-11-23-28(13-14)18-7-9-22-21-19(18)24-20(25-21)16-5-4-6-17-15(16)8-10-27(17)3/h4-11,13H,12H2,1-3H3,(H,22,24,25)
Definition date:	2020-06-09
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	~{N},~{N}-dimethyl-1-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]methanamine

QE2

QE2
Name:	5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
Formula:	C17 H16 F N O4 S
SMILES:	OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
InChi:	InChI=1S/C17H16FNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
Definition date:	2020-06-09
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	5-fluoranyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

QE5

QE5
Name:	2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid
Formula:	C15 H14 F N O4 S
SMILES:	Cc1ccc(cc1C)[S](=O)(=O)Nc2ccc(F)cc2C(O)=O
InChi:	InChI=1S/C15H14FNO4S/c1-9-3-5-12(7-10(9)2)22(20,21)17-14-6-4-11(16)8-13(14)15(18)19/h3-8,17H,1-2H3,(H,18,19)
Definition date:	2020-06-10
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	2-[(3,4-dimethylphenyl)sulfonylamino]-5-fluoranyl-benzoic acid

QEK

QEK
Name:	2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid
Formula:	C23 H19 Cl N4 O5 S
SMILES:	Cc1ccc(N[S](=O)(=O)c2ccc(CNC(=O)c3n[nH]c4ccccc34)c(Cl)c2)c(c1)C(O)=O
InChi:	InChI=1S/C23H19ClN4O5S/c1-13-6-9-20(17(10-13)23(30)31)28-34(32,33)15-8-7-14(18(24)11-15)12-25-22(29)21-16-4-2-3-5-19(16)26-27-21/h2-11,28H,12H2,1H3,(H,25,29)(H,26,27)(H,30,31)
Definition date:	2020-06-10
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	2-[[3-chloranyl-4-[(1~{H}-indazol-3-ylcarbonylamino)methyl]phenyl]sulfonylamino]-5-methyl-benzoic acid

QEN

QEN
Name:	5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid
Formula:	C17 H12 Br N O4 S
SMILES:	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3ccccc3c2
InChi:	InChI=1S/C17H12BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h1-10,19H,(H,20,21)
Definition date:	2020-06-10
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	5-bromanyl-2-(naphthalen-2-ylsulfonylamino)benzoic acid

QEZ

QEZ
Name:	5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid
Formula:	C17 H16 Br N O4 S
SMILES:	OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc3CCCCc3c2
InChi:	InChI=1S/C17H16BrNO4S/c18-13-6-8-16(15(10-13)17(20)21)19-24(22,23)14-7-5-11-3-1-2-4-12(11)9-14/h5-10,19H,1-4H2,(H,20,21)
Definition date:	2020-06-11
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	5-bromanyl-2-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)benzoic acid

QF8

QF8
Name:	~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
Formula:	C22 H26 N10 O
SMILES:	CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCNC5)c(C)n4)cc12
InChi:	InChI=1S/C22H26N10O/c1-13-17(26-15-6-8-24-11-15)12-32(29-13)19-7-9-25-22(28-19)27-14-4-5-18-16(10-14)20(21(33)23-2)30-31(18)3/h4-5,7,9-10,12,15,24,26H,6,8,11H2,1-3H3,(H,23,33)(H,25,27,28)/t15-/m1/s1
Definition date:	2020-06-15
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-pyrrolidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide

QFB

QFB
Name:	7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
Formula:	C22 H26 N10 O2
SMILES:	CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(N[CH]5CCOC[CH]5N)cn4)cc12
InChi:	InChI=1S/C22H26N10O2/c1-13-27-20(21(33)24-2)18-9-14(4-7-31(13)18)29-22-25-6-3-19(30-22)32-11-15(10-26-32)28-17-5-8-34-12-16(17)23/h3-4,6-7,9-11,16-17,28H,5,8,12,23H2,1-2H3,(H,24,33)(H,25,29,30)/t16-,17+/m0/s1
Definition date:	2020-06-15
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	7-[[4-[4-[[(3~{R},4~{R})-3-azanyloxan-4-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide

QFE

QFE
Name:	(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine
Formula:	C23 H24 N8 O
SMILES:	Cn1ccc2c1cccc2c3[nH]c4nccc(n5cc(N[CH]6CCOC[CH]6N)cn5)c4n3
InChi:	InChI=1S/C23H24N8O/c1-30-9-6-15-16(3-2-4-19(15)30)22-28-21-20(5-8-25-23(21)29-22)31-12-14(11-26-31)27-18-7-10-32-13-17(18)24/h2-6,8-9,11-12,17-18,27H,7,10,13,24H2,1H3,(H,25,28,29)/t17-,18+/m0/s1
Definition date:	2020-06-15
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(3~{R},4~{R})-~{N}4-[1-[2-(1-methylindol-4-yl)-3~{H}-imidazo[4,5-b]pyridin-7-yl]pyrazol-4-yl]oxane-3,4-diamine

QFK

QFK
Name:	7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide
Formula:	C20 H23 N9 O
SMILES:	CNC(=O)c1nc(C)n2ccc(Nc3nccc(n3)n4cc(CN(C)C)cn4)cc12
InChi:	InChI=1S/C20H23N9O/c1-13-24-18(19(30)21-2)16-9-15(6-8-28(13)16)25-20-22-7-5-17(26-20)29-12-14(10-23-29)11-27(3)4/h5-10,12H,11H2,1-4H3,(H,21,30)(H,22,25,26)
Definition date:	2020-06-15
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	7-[[4-[4-[(dimethylamino)methyl]pyrazol-1-yl]pyrimidin-2-yl]amino]-~{N},3-dimethyl-imidazo[1,5-a]pyridine-1-carboxamide

QFQ

QFQ
Name:	~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide
Formula:	C23 H28 N10 O
SMILES:	CNC(=O)c1nn(C)c2ccc(Nc3nccc(n3)n4cc(N[CH]5CCCNC5)c(C)n4)cc12
InChi:	InChI=1S/C23H28N10O/c1-14-18(27-16-5-4-9-25-12-16)13-33(30-14)20-8-10-26-23(29-20)28-15-6-7-19-17(11-15)21(22(34)24-2)31-32(19)3/h6-8,10-11,13,16,25,27H,4-5,9,12H2,1-3H3,(H,24,34)(H,26,28,29)/t16-/m1/s1
Definition date:	2020-06-15
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	~{N},1-dimethyl-5-[[4-[3-methyl-4-[[(3~{R})-piperidin-3-yl]amino]pyrazol-1-yl]pyrimidin-2-yl]amino]indazole-3-carboxamide

EQF

EQF
Name:	(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione
Formula:	C12 H11 Cl F3 N3 O2
SMILES:	C[CH]1[CH](C)C(=O)N(Nc2ccc(c(Cl)n2)C(F)(F)F)C1=O
InChi:	InChI=1S/C12H11ClF3N3O2/c1-5-6(2)11(21)19(10(5)20)18-8-4-3-7(9(13)17-8)12(14,15)16/h3-6H,1-2H3,(H,17,18)/t5-,6+
Definition date:	2020-01-21
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(3~{R},4~{S})-1-[[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]amino]-3,4-dimethyl-pyrrolidine-2,5-dione

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