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QYB

QYB
Name:	3-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
Formula:	C11 H8 N4 O
SMILES:	O=C1NC=Nc2n[nH]c(c3ccccc3)c12
InChi:	InChI=1S/C11H8N4O/c16-11-8-9(7-4-2-1-3-5-7)14-15-10(8)12-6-13-11/h1-6H,(H2,12,13,14,15,16)
Synonyms:	3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Definition date:	2020-08-20
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-phenyl-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one

QYH

QYH
Name:	6-(4-methoxyphenyl)pyrimidine-2,4-diamine
Formula:	C11 H12 N4 O
SMILES:	COc1ccc(cc1)c2cc(N)nc(N)n2
InChi:	InChI=1S/C11H12N4O/c1-16-8-4-2-7(3-5-8)9-6-10(12)15-11(13)14-9/h2-6H,1H3,(H4,12,13,14,15)
Definition date:	2020-08-20
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	6-(4-methoxyphenyl)pyrimidine-2,4-diamine

QYK

QYK
Name:	4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C8 H6 Br N5
SMILES:	Cn1c(Br)c(C#N)c2c(N)ncnc12
InChi:	InChI=1S/C8H6BrN5/c1-14-6(9)4(2-10)5-7(11)12-3-13-8(5)14/h3H,1H3,(H2,11,12,13)
Definition date:	2020-08-20
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	4-azanyl-6-bromanyl-7-methyl-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

QYW

QYW
Name:	4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Formula:	C13 H10 N6
SMILES:	Cc1nc(N)c2c([nH]c(c3cccnc3)c2C#N)n1
InChi:	InChI=1S/C13H10N6/c1-7-17-12(15)10-9(5-14)11(19-13(10)18-7)8-3-2-4-16-6-8/h2-4,6H,1H3,(H3,15,17,18,19)
Definition date:	2020-08-21
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	4-azanyl-2-methyl-6-pyridin-3-yl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

QYZ

QYZ
Name:	(3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one
Formula:	C14 H11 N O2
SMILES:	Cc1oc(cc1)C=C2C(=O)Nc3ccccc23
InChi:	InChI=1S/C14H11NO2/c1-9-6-7-10(17-9)8-12-11-4-2-3-5-13(11)15-14(12)16/h2-8H,1H3,(H,15,16)/b12-8+
Definition date:	2020-08-21
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	(3~{E})-3-[(5-methylfuran-2-yl)methylidene]-1~{H}-indol-2-one

QZ2

QZ2
Name:	3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid
Formula:	C8 H8 N4 O2
SMILES:	Cn1cc(cn1)c2cc([nH]n2)C(O)=O
InChi:	InChI=1S/C8H8N4O2/c1-12-4-5(3-9-12)6-2-7(8(13)14)11-10-6/h2-4H,1H3,(H,10,11)(H,13,14)
Definition date:	2020-08-21
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	3-(1-methylpyrazol-4-yl)-1~{H}-pyrazole-5-carboxylic acid

QZW

QZW
Name:	4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine
Formula:	C17 H15 N5 O S
SMILES:	Cc1nc2[nH]cc(c3ccnc(N)c3)c2c(OCc4cscc4)n1
InChi:	InChI=1S/C17H15N5OS/c1-10-21-16-15(17(22-10)23-8-11-3-5-24-9-11)13(7-20-16)12-2-4-19-14(18)6-12/h2-7,9H,8H2,1H3,(H2,18,19)(H,20,21,22)
Definition date:	2020-08-24
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	4-[2-methyl-4-(thiophen-3-ylmethoxy)-7~{H}-pyrrolo[2,3-d]pyrimidin-5-yl]pyridin-2-amine

R05

R05
Name:	5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C19 H16 F2 N6
SMILES:	Cc1nc(NCc2c(F)cccc2F)c3c([nH]cc3c4ccnc(N)c4)n1
InChi:	InChI=1S/C19H16F2N6/c1-10-26-18-17(12(8-24-18)11-5-6-23-16(22)7-11)19(27-10)25-9-13-14(20)3-2-4-15(13)21/h2-8H,9H2,1H3,(H2,22,23)(H2,24,25,26,27)
Definition date:	2020-08-24
Last modified:	2021-06-25
Release date:	2021-06-30
Identifier:	5-(2-azanylpyridin-4-yl)-~{N}-[[2,6-bis(fluoranyl)phenyl]methyl]-2-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-amine

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

H8X

H8X
Name:	N-[(2R)-3-carbazol-9-yl-2-oxidanyl-propyl]-N-(furan-2-ylmethyl)methanesulfonamide
Formula:	C21 H22 N2 O4 S
SMILES:	C[S](=O)(=O)N(C[CH](O)Cn1c2ccccc2c3ccccc13)Cc4occc4
InChi:	InChI=1S/C21H22N2O4S/c1-28(25,26)22(15-17-7-6-12-27-17)13-16(24)14-23-20-10-4-2-8-18(20)19-9-3-5-11-21(19)23/h2-12,16,24H,13-15H2,1H3/t16-/m0/s1
Definition date:	2020-11-30
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	~{N}-[(2~{R})-3-carbazol-9-yl-2-oxidanyl-propyl]-~{N}-(furan-2-ylmethyl)methanesulfonamide

H9U

H9U
Name:	(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic acid
Formula:	C27 H44 N4 O17
SMILES:	C[CH](NC(=O)[CH](C)O[CH]1[CH](NC(C)=O)[CH](O)O[CH](CO)[CH]1O[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2NC(C)=O)C(=O)N[CH](CCC(O)=O)C(O)=O
InChi:	InChI=1S/C27H44N4O17/c1-9(23(40)31-13(25(42)43)5-6-16(36)37)28-24(41)10(2)45-22-18(30-12(4)35)26(44)46-15(8-33)21(22)48-27-17(29-11(3)34)20(39)19(38)14(7-32)47-27/h9-10,13-15,17-22,26-27,32-33,38-39,44H,5-8H2,1-4H3,(H,28,41)(H,29,34)(H,30,35)(H,31,40)(H,36,37)(H,42,43)/t9-,10+,13+,14+,15+,17+,18+,19+,20+,21+,22+,26-,27-/m0/s1
Definition date:	2020-12-11
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(2~{R})-2-[[(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{S},4~{R},5~{R},6~{S})-5-acetamido-3-[(2~{S},3~{R},4~{R},5~{S},6~{R})-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-(hydroxymethyl)-6-oxidanyl-oxan-4-yl]oxypropanoyl]amino]propanoyl]amino]pentanedioic 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

HG0

HG0
Name:	N-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide
Formula:	C12 H17 N3 O3 S
SMILES:	CC(C)c1ccc(cc1[S](C)(=O)=O)C(=O)N=C(N)N
InChi:	InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
Definition date:	2021-01-07
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	~{N}-[bis(azanyl)methylidene]-3-methylsulfonyl-4-propan-2-yl-benzamide

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

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

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

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

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

GD0

GD0
Name:	1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol
Formula:	C16 H21 I N2 O2
SMILES:	CCOCc1nc(I)c(n1CC(C)(C)O)c2ccccc2
InChi:	InChI=1S/C16H21IN2O2/c1-4-21-10-13-18-15(17)14(12-8-6-5-7-9-12)19(13)11-16(2,3)20/h5-9,20H,4,10-11H2,1-3H3
Definition date:	2020-08-19
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	1-[2-(ethoxymethyl)-4-iodanyl-5-phenyl-imidazol-1-yl]-2-methyl-propan-2-ol

J2U

J2U
Name:	(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one
Formula:	C29 H24 O3
SMILES:	Oc1ccc(C[CH]2Cc3c(Cc4ccccc4)cc(cc3C2=O)c5ccc(O)cc5)cc1
InChi:	InChI=1S/C29H24O3/c30-25-10-6-20(7-11-25)15-24-18-27-23(14-19-4-2-1-3-5-19)16-22(17-28(27)29(24)32)21-8-12-26(31)13-9-21/h1-13,16-17,24,30-31H,14-15,18H2/t24-/m0/s1
Definition date:	2021-03-25
Last modified:	2021-06-18
Release date:	2021-06-23
Identifier:	(2~{S})-6-(4-hydroxyphenyl)-2-[(4-hydroxyphenyl)methyl]-4-(phenylmethyl)-2,3-dihydroinden-1-one

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