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VJN

VJN
Name:	8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C14 H13 N O2 S
SMILES:	CC(C)Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C14H13NO2S/c1-8(2)17-9-3-4-10-12(7-9)11-5-6-18-14(11)15-13(10)16/h3-8H,1-2H3,(H,15,16)
Definition date:	2021-05-20
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

SMW

SMW
Name:	(2S)-2-amino-3-[[[(2R,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propoxy]-dihydroxy-lambda^5-phosphanyl]oxy-propanoic acid
Formula:	C51 H92 N4 O18 P2
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)OC[CH](CO[P](O)(O)(OC[CH](N)C(O)=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)N2C=CC(=NC2=O)N)OC(=O)CCCCCCCC=CCCCCCCCC
InChi:	InChI=1S/C51H92N4O18P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-45(56)67-37-41(71-46(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)38-69-75(65,66,70-39-42(52)50(60)61)73-74(63,64)68-40-43-47(58)48(59)49(72-43)55-36-35-44(53)54-51(55)62/h17-20,35-36,41-43,47-49,58-59,65-66H,3-16,21-34,37-40,52H2,1-2H3,(H,60,61)(H,63,64)(H2,53,54,62)/b19-17-,20-18-/t41-,42+,43-,47-,48-,49-/m1/s1
Synonyms:	(2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid
Definition date:	2020-11-25
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-azanyl-3-[[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-[(2~{R})-2,3-bis[[(~{Z})-octadec-9-enoyl]oxy]propoxy]-bis(oxidanyl)-$l^{5}-phosphanyl]oxy-propanoic acid

SSQ

SSQ
Name:	6-((2-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccccc1SC2=NN3C(=O)NN=C3C=C2
InChi:	InChI=1S/C11H7ClN4OS/c12-7-3-1-2-4-8(7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(2-chlorophenyl)sulfanyl-2H-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(2-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SSW

SSW
Name:	6-((3-(trifluoromethoxy)phenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H7 F3 N4 O2 S
SMILES:	FC(F)(F)Oc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H7F3N4O2S/c13-12(14,15)21-7-2-1-3-8(6-7)22-10-5-4-9-16-17-11(20)19(9)18-10/h1-6H,(H,17,20)
Synonyms:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-11-30
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-[3-(trifluoromethyloxy)phenyl]sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

STK

STK
Name:	3-(3-chlorophenyl)sulfanyl-1$l^{4},2,7,8-tetrazabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-9-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-2-1-3-8(6-7)18-10-5-4-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUQ

SUQ
Name:	6-((4-chlorophenyl)thio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C11 H7 Cl N4 O S
SMILES:	Clc1ccc(SC2=NN3C(=O)NN=C3C=C2)cc1
InChi:	InChI=1S/C11H7ClN4OS/c12-7-1-3-8(4-2-7)18-10-6-5-9-13-14-11(17)16(9)15-10/h1-6H,(H,14,17)
Synonyms:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(4-chlorophenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

SUT

SUT
Name:	6-(m-tolylthio)-[1,2,4]triazolo[4,3-b]pyridazin-3(2H)-one
Formula:	C12 H10 N4 O S
SMILES:	Cc1cccc(SC2=NN3C(=O)NN=C3C=C2)c1
InChi:	InChI=1S/C12H10N4OS/c1-8-3-2-4-9(7-8)18-11-6-5-10-13-14-12(17)16(10)15-11/h2-7H,1H3,(H,14,17)
Synonyms:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one
Definition date:	2020-12-01
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	6-(3-methylphenyl)sulfanyl-2~{H}-[1,2,4]triazolo[4,3-b]pyridazin-3-one

JC6

JC6
Name:	Steviolbioside
Formula:	C32 H50 O13
SMILES:	C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)C(O)=O
InChi:	InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)/t16-,17-,18+,19+,20-,21-,22+,23+,24-,25-,26+,27+,29-,30-,31-,32+/m1/s1
Definition date:	2021-05-17
Last modified:	2021-12-03
Release date:	2021-12-08

1I1

1I1
Name:	((2-(6-amino-9H-purin-9-yl)ethyl)-L-seryl)phosphoramidic acid
Formula:	C10 H16 N7 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](CO)C(=O)N[P](O)(O)=O)cnc12
InChi:	InChI=1S/C10H16N7O5P/c11-8-7-9(14-4-13-8)17(5-15-7)2-1-12-6(3-18)10(19)16-23(20,21)22/h4-6,12,18H,1-3H2,(H2,11,13,14)(H3,16,19,20,21,22)/t6-/m0/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	[[(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-oxidanyl-propanoyl]amino]phosphonic acid

1I4

1I4
Name:	(R)-N-(1-(6-amino-9H-purin-9-yl)propan-2-yl)-N-(2-phosphonoethyl)glycine
Formula:	C12 H19 N6 O5 P
SMILES:	C[CH](Cn1cnc2c(N)ncnc12)N(CC[P](O)(O)=O)CC(O)=O
InChi:	InChI=1S/C12H19N6O5P/c1-8(17(5-9(19)20)2-3-24(21,22)23)4-18-7-16-10-11(13)14-6-15-12(10)18/h6-8H,2-5H2,1H3,(H,19,20)(H2,13,14,15)(H2,21,22,23)/t8-/m1/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-[[(2~{R})-1-(6-aminopurin-9-yl)propan-2-yl]-(2-phosphonoethyl)amino]ethanoic acid

1IA

1IA
Name:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid
Formula:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m0/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{R})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

1IH

1IH
Name:	(S)-2-((2-(6-amino-9H-purin-9-yl)ethyl)amino)-3-phosphonopropanoic acid
Formula:	C10 H15 N6 O5 P
SMILES:	Nc1ncnc2n(CCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H15N6O5P/c11-8-7-9(14-4-13-8)16(5-15-7)2-1-12-6(10(17)18)3-22(19,20)21/h4-6,12H,1-3H2,(H,17,18)(H2,11,13,14)(H2,19,20,21)/t6-/m1/s1
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[2-(6-aminopurin-9-yl)ethylamino]-3-phosphono-propanoic acid

1IK

1IK
Name:	(S)-2-((3-(6-amino-9H-purin-9-yl)propyl)amino)-3-phosphonopropanoic acid
Formula:	C11 H17 N6 O5 P
SMILES:	Nc1ncnc2n(CCCN[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C11H17N6O5P/c12-9-8-10(15-5-14-9)17(6-16-8)3-1-2-13-7(11(18)19)4-23(20,21)22/h5-7,13H,1-4H2,(H,18,19)(H2,12,14,15)(H2,20,21,22)/t7-/m1/s1
Definition date:	2021-06-11
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[3-(6-aminopurin-9-yl)propylamino]-3-phosphono-propanoic acid

1IO

1IO
Name:	(S)-2-(2-(6-amino-9H-purin-9-yl)ethoxy)-3-phosphonopropanoic acid
Formula:	C10 H14 N5 O6 P
SMILES:	Nc1ncnc2n(CCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C10H14N5O6P/c11-8-7-9(13-4-12-8)15(5-14-7)1-2-21-6(10(16)17)3-22(18,19)20/h4-6H,1-3H2,(H,16,17)(H2,11,12,13)(H2,18,19,20)/t6-/m1/s1
Definition date:	2021-06-11
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[2-(6-aminopurin-9-yl)ethoxy]-3-phosphono-propanoic acid

1KK

1KK
Name:	(S)-2-(3-(6-amino-9H-purin-9-yl)propoxy)-3-phosphonopropanoic acid
Formula:	C11 H16 N5 O6 P
SMILES:	Nc1ncnc2n(CCCO[CH](C[P](O)(O)=O)C(O)=O)cnc12
InChi:	InChI=1S/C11H16N5O6P/c12-9-8-10(14-5-13-9)16(6-15-8)2-1-3-22-7(11(17)18)4-23(19,20)21/h5-7H,1-4H2,(H,17,18)(H2,12,13,14)(H2,19,20,21)/t7-/m1/s1
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-[3-(6-aminopurin-9-yl)propoxy]-3-phosphono-propanoic acid

1O7

1O7
Name:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C13 H11 N O2 S
SMILES:	CCOc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C13H11NO2S/c1-2-16-8-3-4-9-11(7-8)10-5-6-17-13(10)14-12(9)15/h3-7H,2H2,1H3,(H,14,15)
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

1OI

1OI
Name:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C12 H9 N O2 S
SMILES:	COc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C12H9NO2S/c1-15-7-2-3-8-10(6-7)9-4-5-16-12(9)13-11(8)14/h2-6H,1H3,(H,13,14)
Definition date:	2021-06-14
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

1H9

1H9
Name:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C18 H12 Br N O2 S
SMILES:	Brc1cccc(COc2ccc3C(=O)Nc4sccc4c3c2)c1
InChi:	InChI=1S/C18H12BrNO2S/c19-12-3-1-2-11(8-12)10-22-13-4-5-14-16(9-13)15-6-7-23-18(15)20-17(14)21/h1-9H,10H2,(H,20,21)
Definition date:	2021-06-10
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one

0Q6

0Q6
Name:	4-[(3-bromophenyl)methoxy]benzamide
Formula:	C14 H12 Br N O2
SMILES:	NC(=O)c1ccc(OCc2cccc(Br)c2)cc1
InChi:	InChI=1S/C14H12BrNO2/c15-12-3-1-2-10(8-12)9-18-13-6-4-11(5-7-13)14(16)17/h1-8H,9H2,(H2,16,17)
Definition date:	2021-06-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	4-[(3-bromophenyl)methoxy]benzamide

0SI

0SI
Name:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C18 H13 N O2 S
SMILES:	O=C1Nc2sccc2c3cc(OCc4ccccc4)ccc13
InChi:	InChI=1S/C18H13NO2S/c20-17-14-7-6-13(21-11-12-4-2-1-3-5-12)10-16(14)15-8-9-22-18(15)19-17/h1-10H,11H2,(H,19,20)
Definition date:	2021-06-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one

0UI

0UI
Name:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
Formula:	C11 H7 N O2 S
SMILES:	Oc1ccc2C(=O)Nc3sccc3c2c1
InChi:	InChI=1S/C11H7NO2S/c13-6-1-2-7-9(5-6)8-3-4-15-11(8)12-10(7)14/h1-5,13H,(H,12,14)
Definition date:	2021-06-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one

51A

51A
Name:	N-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide
Formula:	C21 H17 F N6 O2
SMILES:	Fc1ccc2OCCc2c1CNc3ncc(NC(=O)c4ccccc4)c5nncn35
InChi:	InChI=1S/C21H17FN6O2/c22-16-6-7-18-14(8-9-30-18)15(16)10-23-21-24-11-17(19-27-25-12-28(19)21)26-20(29)13-4-2-1-3-5-13/h1-7,11-12H,8-10H2,(H,23,24)(H,26,29)
Definition date:	2021-07-07
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	~{N}-[5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-[1,2,4]triazolo[4,3-c]pyrimidin-8-yl]benzamide

52R

52R
Name:	N5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-N8-methyl-N8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine
Formula:	C19 H19 F N8 O
SMILES:	Cn1ccc(n1)N(C)c2cnc(NCc3c(F)ccc4OCCc34)n5cnnc25
InChi:	InChI=1S/C19H19FN8O/c1-26-7-5-17(25-26)27(2)15-10-22-19(28-11-23-24-18(15)28)21-9-13-12-6-8-29-16(12)4-3-14(13)20/h3-5,7,10-11H,6,8-9H2,1-2H3,(H,21,22)
Definition date:	2021-07-07
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	~{N}5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methyl]-~{N}8-methyl-~{N}8-(1-methylpyrazol-3-yl)-[1,2,4]triazolo[4,3-c]pyrimidine-5,8-diamine

54N

54N
Name:	8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
Formula:	C25 H25 F N6 O2
SMILES:	CN(C)Cc1ccc(c(C)n1)c2cnc(NCc3c(F)ccc4OCCc34)c5C=NNC(=O)c25
InChi:	InChI=1S/C25H25FN6O2/c1-14-16(5-4-15(30-14)13-32(2)3)19-11-28-24(20-12-29-31-25(33)23(19)20)27-10-18-17-8-9-34-22(17)7-6-21(18)26/h4-7,11-12H,8-10,13H2,1-3H3,(H,27,28)(H,31,33)
Definition date:	2021-07-07
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2~{H}-pyrido[3,4-d]pyridazin-1-one

GYO

GYO
Name:	~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide
Formula:	C18 H17 N3 O2
SMILES:	COc1ccccc1[CH]2C[CH]2NC(=O)c3ccc4nc[nH]c4c3
InChi:	InChI=1S/C18H17N3O2/c1-23-17-5-3-2-4-12(17)13-9-15(13)21-18(22)11-6-7-14-16(8-11)20-10-19-14/h2-8,10,13,15H,9H2,1H3,(H,19,20)(H,21,22)/t13-,15-/m0/s1
Definition date:	2020-10-09
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	~{N}-[(1~{S},2~{S})-2-(2-methoxyphenyl)cyclopropyl]-3~{H}-benzimidazole-5-carboxamide

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