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KK6

KK6
Name:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4H-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile
Formula:	C31 H29 F N6 O3
SMILES:	COc1cc2ncnc(N3CCC(CC3)CN4Cc5ccccc5N(C4=O)c6ccc(F)c(c6)C#N)c2cc1OC
InChi:	InChI=1S/C31H29FN6O3/c1-40-28-14-24-26(15-29(28)41-2)34-19-35-30(24)36-11-9-20(10-12-36)17-37-18-21-5-3-4-6-27(21)38(31(37)39)23-7-8-25(32)22(13-23)16-33/h3-8,13-15,19-20H,9-12,17-18H2,1-2H3
Definition date:	2020-06-24
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-[3-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-2-oxidanylidene-4~{H}-quinazolin-1-yl]-2-fluoranyl-benzenecarbonitrile

EJR

EJR
Name:	N-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
Formula:	C20 H17 F N6 O
SMILES:	Cc1ncccc1c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:	InChI=1S/C20H17FN6O/c1-12-13(3-2-7-22-12)16-10-24-20(27-11-25-26-19(16)27)23-9-15-14-6-8-28-18(14)5-4-17(15)21/h2-5,7,10-11H,6,8-9H2,1H3,(H,23,24)
Definition date:	2020-01-08
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	~{N}-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methylpyridin-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

MW8

MW8
Name:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide
Formula:	C27 H25 Br N4 O2
SMILES:	Brc1ccc(cc1)c2oc(cc2)C(=O)N(Cc3ccccn3)c4ccc(cc4)N5CCNCC5
InChi:	InChI=1S/C27H25BrN4O2/c28-21-6-4-20(5-7-21)25-12-13-26(34-25)27(33)32(19-22-3-1-2-14-30-22)24-10-8-23(9-11-24)31-17-15-29-16-18-31/h1-14,29H,15-19H2
Definition date:	2019-10-25
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-(4-bromophenyl)-~{N}-(4-piperazin-1-ylphenyl)-~{N}-(pyridin-2-ylmethyl)furan-2-carboxamide

PZK

PZK
Name:	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C15 H11 F N6
SMILES:	Nc1ncnc(c2cnn(Cc3cccc(F)c3)c2)c1C#N
InChi:	InChI=1S/C15H11FN6/c16-12-3-1-2-10(4-12)7-22-8-11(6-21-22)14-13(5-17)15(18)20-9-19-14/h1-4,6,8-9H,7H2,(H2,18,19,20)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0E

Q0E
Name:	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C14 H11 N7
SMILES:	Nc1ncnc(c2cnn(Cc3cccnc3)c2)c1C#N
InChi:	InChI=1S/C14H11N7/c15-4-12-13(18-9-19-14(12)16)11-6-20-21(8-11)7-10-2-1-3-17-5-10/h1-3,5-6,8-9H,7H2,(H2,16,18,19)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-(pyridin-3-ylmethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0H

Q0H
Name:	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C15 H10 F2 N6
SMILES:	Nc1ncnc(c2cnn(Cc3ccc(F)c(F)c3)c2)c1C#N
InChi:	InChI=1S/C15H10F2N6/c16-12-2-1-9(3-13(12)17)6-23-7-10(5-22-23)14-11(4-18)15(19)21-8-20-14/h1-3,5,7-8H,6H2,(H2,19,20,21)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[[3,4-bis(fluoranyl)phenyl]methyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0N

Q0N
Name:	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C14 H17 N7 O
SMILES:	Nc1ncnc(c2cnn(CCN3CCOCC3)c2)c1C#N
InChi:	InChI=1S/C14H17N7O/c15-7-12-13(17-10-18-14(12)16)11-8-19-21(9-11)2-1-20-3-5-22-6-4-20/h8-10H,1-6H2,(H2,16,17,18)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0Q

Q0Q
Name:	4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
Formula:	C16 H14 N6
SMILES:	C[CH](n1cc(cn1)c2ncnc(N)c2C#N)c3ccccc3
InChi:	InChI=1S/C16H14N6/c1-11(12-5-3-2-4-6-12)22-9-13(8-21-22)15-14(7-17)16(18)20-10-19-15/h2-6,8-11H,1H3,(H2,18,19,20)/t11-/m1/s1
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-[1-[(1~{R})-1-phenylethyl]pyrazol-4-yl]pyrimidine-5-carbonitrile

Q0T

Q0T
Name:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate
Formula:	C12 H12 N6 O2
SMILES:	CCOC(=O)Cn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C12H12N6O2/c1-2-20-10(19)6-18-5-8(4-17-18)11-9(3-13)12(14)16-7-15-11/h4-5,7H,2,6H2,1H3,(H2,14,15,16)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	ethyl 2-[4-(6-azanyl-5-cyano-pyrimidin-4-yl)pyrazol-1-yl]ethanoate

Q0W

Q0W
Name:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile
Formula:	C10 H10 N6
SMILES:	CCn1cc(cn1)c2ncnc(N)c2C#N
InChi:	InChI=1S/C10H10N6/c1-2-16-5-7(4-15-16)9-8(3-11)10(12)14-6-13-9/h4-6H,2H2,1H3,(H2,12,13,14)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	4-azanyl-6-(1-ethylpyrazol-4-yl)pyrimidine-5-carbonitrile

Q0Z

Q0Z
Name:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine
Formula:	C14 H11 Cl F N5
SMILES:	Nc1ncnc(c1Cl)c2cnn(Cc3cccc(F)c3)c2
InChi:	InChI=1S/C14H11ClFN5/c15-12-13(18-8-19-14(12)17)10-5-20-21(7-10)6-9-2-1-3-11(16)4-9/h1-5,7-8H,6H2,(H2,17,18,19)
Definition date:	2020-05-04
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-chloranyl-6-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]pyrimidin-4-amine

Q1B

Q1B
Name:	5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
Formula:	C9 H6 F3 N O2
SMILES:	FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:	InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	5-(trifluoromethyloxy)-1,3-dihydroindol-2-one

Q1E

Q1E
Name:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide
Formula:	C13 H19 N7 O3 S
SMILES:	CNC(=O)CC[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C13H19N7O3S/c1-14-13(21)4-9-24(22,23)19-7-5-18(6-8-19)12-3-2-11-16-15-10-20(11)17-12/h2-3,10H,4-9H2,1H3,(H,14,21)
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	~{N}-methyl-3-[4-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)piperazin-1-yl]sulfonyl-propanamide

Q1K

Q1K
Name:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C10 H14 N6 O2 S
SMILES:	C[S](=O)(=O)N1CCN(CC1)c2ccc3nncn3n2
InChi:	InChI=1S/C10H14N6O2S/c1-19(17,18)15-6-4-14(5-7-15)10-3-2-9-12-11-8-16(9)13-10/h2-3,8H,4-7H2,1H3
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	6-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Q1N

Q1N
Name:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide
Formula:	C20 H27 N7 O5 S
SMILES:	Cc1cc(CC(=O)N[CH](C[S](=O)(=O)N2CCN(CC2)c3ccccn3)C(=O)NCC=N)on1
InChi:	InChI=1S/C20H27N7O5S/c1-15-12-16(32-25-15)13-19(28)24-17(20(29)23-7-5-21)14-33(30,31)27-10-8-26(9-11-27)18-4-2-3-6-22-18/h2-6,12,17,21H,7-11,13-14H2,1H3,(H,23,29)(H,24,28)/b21-5-/t17-/m0/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(2~{R})-~{N}-(2-azanylideneethyl)-2-[2-(3-methyl-1,2-oxazol-5-yl)ethanoylamino]-3-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-propanamide

Q1Q

Q1Q
Name:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine
Formula:	C14 H15 N3
SMILES:	N[CH]1CCc2nc(ncc2C1)c3ccccc3
InChi:	InChI=1S/C14H15N3/c15-12-6-7-13-11(8-12)9-16-14(17-13)10-4-2-1-3-5-10/h1-5,9,12H,6-8,15H2/t12-/m1/s1
Definition date:	2020-05-05
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(6~{R})-2-phenyl-5,6,7,8-tetrahydroquinazolin-6-amine

PN8

PN8
Name:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[($l^{5}-azanylidyne-$l^{5}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol
Formula:	C7 H14 N3 O4
SMILES:	O[CH]1C[CH](O)[CH](CN[N]#N)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14N3O4/c8-10-9-2-3-4(11)1-5(12)7(14)6(3)13/h3-7,9,11-14H,1-2H2/t3-,4-,5-,6+,7+/m0/s1
Definition date:	2020-04-26
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	(1~{S},2~{R},3~{R},4~{S},5~{S})-4-[[(azanylidyne-$l^{4}-azanyl)amino]methyl]cyclohexane-1,2,3,5-tetrol

PWB

PWB
Name:	3',3'-c-[2'FdAMP-2'FdAM(PS)]
Formula:	C20 H24 F2 N10 O9 P2 S
SMILES:	[NH3+]c1ncnc2n(cnc12)[CH]3O[CH]4CO[P](S)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c([NH3+])ncnc67
InChi:	InChI=1S/C20H22F2N10O9P2S/c21-9-13-8(39-19(9)31-5-29-11-15(23)25-3-27-17(11)31)2-37-43(35,44)41-14-7(1-36-42(33,34)40-13)38-20(10(14)22)32-6-30-12-16(24)26-4-28-18(12)32/h3-10,13-14,19-20H,1-2H2,(H,33,34)(H,35,44)(H2,23,25,27)(H2,24,26,28)/p+2/t7-,8-,9-,10-,13-,14-,19-,20-,43-/m1/s1
Synonyms:	9-[(1~{R},6~{R},8~{R},9~{R},10~{R},12~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-amine
Definition date:	2020-04-29
Last modified:	2021-05-07
Release date:	2021-05-12
Identifier:	[9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-azaniumylpurin-9-yl)-9,18-bis(fluoranyl)-3-oxidanyl-3,12-bis(oxidanylidene)-12-sulfanyl-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]purin-6-yl]azanium

XNY

XNY
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-3~{H}-imidazo[4,5-c]pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C11 H15 N4 O7 P
SMILES:	c3cc2c(ncn2C1OC(C(C1O)O)COP(=O)(O)O)c(N)n3
InChi:	InChI=1S/C11H15N4O7P/c12-10-7-5(1-2-13-10)15(4-14-7)11-9(17)8(16)6(22-11)3-21-23(18,19)20/h1-2,4,6,8-9,11,16-17H,3H2,(H2,12,13)(H2,18,19,20)/t6-,8-,9-,11-/m1/s1
Definition date:	2020-12-22
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-1H-imidazo[4,5-c]pyridin-4-amine

XOU

XOU
Name:	(2R)-3-(Benzylsulfanyl)-2-({[(4-methylphenyl)methyl] [(4 phenylphenyl)carbonyl] carbamoyl}amino) propanoic acid
Formula:	C32 H30 N2 O4 S
SMILES:	N(C(NC(CSCc1ccccc1)C(O)=O)=O)(Cc2ccc(C)cc2)C(=O)c4ccc(c3ccccc3)cc4
InChi:	InChI=1S/C32H30N2O4S/c1-23-12-14-24(15-13-23)20-34(30(35)28-18-16-27(17-19-28)26-10-6-3-7-11-26)32(38)33-29(31(36)37)22-39-21-25-8-4-2-5-9-25/h2-19,29H,20-22H2,1H3,(H,33,38)(H,36,37)/t29-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-{([1,1'-biphenyl]-4-carbonyl)[(4-methylphenyl)methyl]carbamoyl}-L-cysteine

XOY

XOY
Name:	(R)-3-(Benzylthio)-2-(3-(2-((4'-chloro-[1,1'-biphenyl]-2-yl)methyl)-1,2,3,4-tetrahydroisoquinoline-6-carbonyl)-3-(4-methylbenzyl)ureido)propanoic acid
Formula:	C42 H40 Cl N3 O4 S
SMILES:	c1cc(ccc1c2c(cccc2)CN3CCc4c(C3)ccc(c4)C(N(Cc5ccc(cc5)C)C(=O)NC(C(O)=O)CSCc6ccccc6)=O)Cl
InChi:	InChI=1S/C42H40ClN3O4S/c1-29-11-13-30(14-12-29)24-46(42(50)44-39(41(48)49)28-51-27-31-7-3-2-4-8-31)40(47)34-15-16-35-25-45(22-21-33(35)23-34)26-36-9-5-6-10-38(36)32-17-19-37(43)20-18-32/h2-20,23,39H,21-22,24-28H2,1H3,(H,44,50)(H,48,49)/t39-/m0/s1
Definition date:	2018-01-24
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine

WU7

WU7
Name:	(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium
Formula:	C41 H82 N2 O6 P
SMILES:	C(CCCCCCCCCC)CCC=[C@H]C(O)C(COP(OCC[N+](C)(C)C)(O)=O)NC(CCCCCCC[C@H]=CCCCCCCCC)=O
InChi:	InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,32,34,39-40,44H,6-19,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-20-,34-32+/t39-,40-/m0/s1
Synonyms:	N-oleoylsphingosine-1-phosphocholine
Definition date:	2020-11-13
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(4S,7S,17Z)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphahexacos-17-en-1-aminium

WUA

WUA
Name:	(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium
Formula:	C47 H96 N2 O6 P
SMILES:	[N+](C)(CCOP(OCC(C(C=CCCCCCCCCCCCCC)O)NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)(O)=O)(C)C
InChi:	InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/p+1/b40-38+/t45-,46-/m0/s1
Synonyms:	N-lignoceroylsphingosine-1-phosphocholine
Definition date:	2020-11-13
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	(4R,7S)-4-hydroxy-7-[(1S,2E)-1-hydroxyhexadec-2-en-1-yl]-N,N,N-trimethyl-4,9-dioxo-3,5-dioxa-8-aza-4lambda~5~-phosphadotriacontan-1-aminium

WDY

WDY
Name:	N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide
Formula:	C17 H13 N5 O
SMILES:	n4ccc(c3cccc(NC(c1c2nncc2ccc1)=O)c3)n4
InChi:	InChI=1S/C17H13N5O/c23-17(14-6-2-4-12-10-19-22-16(12)14)20-13-5-1-3-11(9-13)15-7-8-18-21-15/h1-10H,(H,18,21)(H,19,22)(H,20,23)
Definition date:	2020-10-19
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	N-[3-(1H-pyrazol-3-yl)phenyl]-1H-indazole-7-carboxamide

WE1

WE1
Name:	4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide
Formula:	C20 H27 N5 O3 S
SMILES:	n3c(NC(c2ccc(NC(NCC(C)(CC)N1CCOCC1)=O)cc2)=O)scc3
InChi:	InChI=1S/C20H27N5O3S/c1-3-20(2,25-9-11-28-12-10-25)14-22-18(27)23-16-6-4-15(5-7-16)17(26)24-19-21-8-13-29-19/h4-8,13H,3,9-12,14H2,1-2H3,(H,21,24,26)(H2,22,23,27)/t20-/m1/s1
Definition date:	2020-10-19
Last modified:	2021-04-30
Release date:	2021-05-05
Identifier:	4-({[(2R)-2-methyl-2-(morpholin-4-yl)butyl]carbamoyl}amino)-N-(1,3-thiazol-2-yl)benzamide

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