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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

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

QN8

QN8
Name:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
Formula:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m1/s1
Definition date:	2020-07-08
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

QNN

QNN
Name:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one
Formula:	C8 H13 N O
SMILES:	C[CH]1N2CCC(CC2)C1=O
InChi:	InChI=1S/C8H13NO/c1-6-8(10)7-2-4-9(6)5-3-7/h6-7H,2-5H2,1H3/t6-/m0/s1
Definition date:	2020-07-08
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one

QOV

QOV
Name:	5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
Formula:	C14 H13 Cl N4 O3 S
SMILES:	n12cccc(c1nc(n2)C)NS(c3c(OC)ccc(Cl)c3)(=O)=O
InChi:	InChI=1S/C14H13ClN4O3S/c1-9-16-14-11(4-3-7-19(14)17-9)18-23(20,21)13-8-10(15)5-6-12(13)22-2/h3-8,18H,1-2H3
Definition date:	2019-12-05
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	5-chloro-2-methoxy-N-(2-methyl[1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide

QOY

QOY
Name:	5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide
Formula:	C13 H11 Cl N4 O3 S
SMILES:	n21cccc(c1ncn2)NS(=O)(c3c(OC)ccc(Cl)c3)=O
InChi:	InChI=1S/C13H11ClN4O3S/c1-21-11-5-4-9(14)7-12(11)22(19,20)17-10-3-2-6-18-13(10)15-8-16-18/h2-8,17H,1H3
Definition date:	2019-12-05
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	5-chloro-2-methoxy-N-([1,2,4]triazolo[1,5-a]pyridin-8-yl)benzene-1-sulfonamide

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

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

5IJ

5IJ
Name:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate
Formula:	C30 H39 Cl N2 O9
SMILES:	CC(=O)OC1CC(=O)N(C)c2cc(CC(C)=CC=CC(OC)C3(O)CC(OC(=O)N3)C(C)C3OC13C)cc(OC)c2Cl
InChi:	InChI=1S/C30H39ClN2O9/c1-16-9-8-10-23(39-7)30(37)15-22(41-28(36)32-30)17(2)27-29(4,42-27)24(40-18(3)34)14-25(35)33(5)20-12-19(11-16)13-21(38-6)26(20)31/h8-10,12-13,17,22-24,27,37H,11,14-15H2,1-7H3,(H,32,36)/b10-8+,16-9+/t17-,22+,23-,24+,27+,29+,30+/m1/s1
Definition date:	2021-07-20
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.1~10,14~.0~3,5~]hexacosa-10(26),11,13,16,18-pentaen-6-yl acetate

PO9

PO9
Name:	[(2R)-2-hexadecanoyloxy-3-[oxidanyl-[(2S)-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (Z)-octadec-9-enoate
Formula:	C40 H78 O13 P2
SMILES:	CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P](O)(=O)OC[CH](O)CO[P](O)(O)=O
InChi:	InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1
Definition date:	2021-01-07
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S})-2-oxidanyl-3-phosphonooxy-propoxy]phosphoryl]oxy-propyl] (~{Z})-octadec-9-enoate

H9F

H9F
Name:	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
Formula:	C24 H40 N8 O4
SMILES:	OCCN(CCO)c1nc(N2CCCCC2)c3nc(nc(N4CCCCC4)c3n1)N(CCO)CCO
InChi:	InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
Definition date:	2020-12-04
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol

3E6

3E6
Name:	Rebaudioside A2
Formula:	C44 H70 O23
SMILES:	C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4)O[CH]5O[CH](CO[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH](O)[CH]5O[CH]7O[CH](CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH](CO)[CH](O)[CH](O)[CH]8O
InChi:	InChI=1S/C44H70O23/c1-17-11-43-9-5-22-41(2,7-4-8-42(22,3)40(59)66-38-34(58)30(54)26(50)20(14-47)63-38)23(43)6-10-44(17,16-43)67-39-35(65-37-33(57)29(53)25(49)19(13-46)62-37)31(55)27(51)21(64-39)15-60-36-32(56)28(52)24(48)18(12-45)61-36/h18-39,45-58H,1,4-16H2,2-3H3/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39+,41-,42-,43-,44+/m1/s1
Definition date:	2021-07-13
Last modified:	2021-12-03
Release date:	2021-12-08

3IR

3IR
Name:	(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide
Formula:	C13 H12 N2 O S
SMILES:	O=C(Nc1sccn1)[CH]2C[CH]2c3ccccc3
InChi:	InChI=1S/C13H12N2OS/c16-12(15-13-14-6-7-17-13)11-8-10(11)9-4-2-1-3-5-9/h1-7,10-11H,8H2,(H,14,15,16)/t10-,11+/m0/s1
Synonyms:	((1R,2R)-2-Phenyl-N-(1,3-thiazol-2-yl) cyclopropanecarboxamide
Definition date:	2021-06-25
Last modified:	2021-12-03
Release date:	2021-12-08
Identifier:	(1~{R},2~{R})-2-phenyl-~{N}-(1,3-thiazol-2-yl)cyclopropane-1-carboxamide

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

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

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