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R2D

R2D
Name:	[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid
Formula:	C17 H11 Cl N2 O2 S
SMILES:	c32n(c1ccccc1n2)c(c(CC(=O)O)s3)c4ccc(cc4)Cl
InChi:	InChI=1S/C17H11ClN2O2S/c18-11-7-5-10(6-8-11)16-14(9-15(21)22)23-17-19-12-3-1-2-4-13(12)20(16)17/h1-8H,9H2,(H,21,22)
Definition date:	2020-01-27
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	[3-(4-chlorophenyl)[1,3]thiazolo[3,2-a]benzimidazol-2-yl]acetic acid

NN5

NN5
Name:	[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone
Formula:	C25 H25 N5 O3
SMILES:	Cc1cc(cc(C)c1O)c2ccc3nc(Nc4ccc(cc4)C(=O)N5CCOCC5)nn3c2
InChi:	InChI=1S/C25H25N5O3/c1-16-13-20(14-17(2)23(16)31)19-5-8-22-27-25(28-30(22)15-19)26-21-6-3-18(4-7-21)24(32)29-9-11-33-12-10-29/h3-8,13-15,31H,9-12H2,1-2H3,(H,26,28)
Definition date:	2019-12-06
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	[4-[[6-(3,5-dimethyl-4-oxidanyl-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]phenyl]-morpholin-4-yl-methanone

AF7

AF7
Name:	(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid
Formula:	C32 H48 O5
SMILES:	C45C(C3C(C=C2C1C(C)C(CCC1(C)CCC2(C)C3(C)CC4)C)=O)(C)CCC(C5(C)C(O)=O)OC(=O)C
InChi:	InChI=1S/C32H48O5/c1-18-9-12-28(4)15-16-30(6)21(25(28)19(18)2)17-22(34)26-29(5)13-11-24(37-20(3)33)32(8,27(35)36)23(29)10-14-31(26,30)7/h17-19,23-26H,9-16H2,1-8H3,(H,35,36)/t18-,19+,23-,24-,25+,26-,28-,29+,30-,31-,32-/m1/s1
Definition date:	2017-07-14
Last modified:	2020-05-08
Release date:	2020-05-13
Identifier:	(3alpha,8alpha,17alpha,18alpha)-3-(acetyloxy)-11-oxours-12-en-23-oic acid

QG1

QG1
Name:	{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)
Formula:	C24 H32 Fe N6 O2 S
SMILES:	C12NC(=O)NC1CSC2CCCCC(NCC[N+]5(Cc3ncccc3)Cc4cccc[n+]4[Fe]5)=O
InChi:	InChI=1S/C24H32N6O2S.Fe/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-{[(pyridin-2-yl)methyl][(pyridin-2-yl-kappaN)methyl]amino-kappaN}ethyl)pentanamide}iron(2+)

QG7

QG7
Name:	N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
Formula:	C24 H32 N6 O2 S
SMILES:	C12C(NC(=O)N1)CSC2CCCCC(NCCN(Cc3ncccc3)Cc4ccccn4)=O
InChi:	InChI=1S/C24H32N6O2S/c31-22(10-2-1-9-21-23-20(17-33-21)28-24(32)29-23)27-13-14-30(15-18-7-3-5-11-25-18)16-19-8-4-6-12-26-19/h3-8,11-12,20-21,23H,1-2,9-10,13-17H2,(H,27,31)(H2,28,29,32)/t20-,21-,23-/m0/s1
Definition date:	2019-10-25
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	N-(2-{bis[(pyridin-2-yl)methyl]amino}ethyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide

QR1

QR1
Name:	{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)
Formula:	C11 H24 B N2 O5
SMILES:	O=C(O)C2(CC1C[NH2+]CC1C2CCC[B-](O)(O)O)[NH3+]
InChi:	InChI=1S/C11H22BN2O5/c13-11(10(15)16)4-7-5-14-6-8(7)9(11)2-1-3-12(17,18)19/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9-,11-/m0/s1
Definition date:	2019-12-10
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(3aR,4S,5S,6aR)-5-azaniumyl-5-carboxyoctahydrocyclopenta[c]pyrrol-2-ium-4-yl]propyl}(trihydroxy)borate(1-)

QR4

QR4
Name:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)
Formula:	C11 H24 B N2 O5
SMILES:	O=C(C1(C2C(CC1CCC[B-](O)(O)O)[NH2+]CC2)[NH3+])O
InChi:	InChI=1S/C11H22BN2O5/c13-11(10(15)16)7(2-1-4-12(17,18)19)6-9-8(11)3-5-14-9/h7-9,14,17-19H,1-6,13H2,(H,15,16)/q-1/p+2/t7-,8+,9+,11+/m0/s1
Definition date:	2019-12-10
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	{3-[(3aR,4R,5S,6aR)-4-azaniumyl-4-carboxyoctahydrocyclopenta[b]pyrrol-1-ium-5-yl]propyl}(trihydroxy)borate(1-)

QVY

QVY
Name:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol
Formula:	C15 H16 N2 O2
SMILES:	c23C(C1C(COCC1)O)n4c(c2cccc3)cnc4
InChi:	InChI=1S/C15H16N2O2/c18-14-8-19-6-5-12(14)15-11-4-2-1-3-10(11)13-7-16-9-17(13)15/h1-4,7,9,12,14-15,18H,5-6,8H2/t12-,14-,15-/m1/s1
Definition date:	2020-01-02
Last modified:	2020-05-01
Release date:	2020-05-06
Identifier:	1,5-anhydro-2,3-dideoxy-3-[(5S)-5H-imidazo[5,1-a]isoindol-5-yl]-D-threo-pentitol

LXJ

LXJ
Name:	(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one
Formula:	C15 H16 N2 O2
SMILES:	O=C1NC[CH]2C=CN(CC[CH]12)C(=O)c3ccccc3
InChi:	InChI=1S/C15H16N2O2/c18-14-13-7-9-17(8-6-12(13)10-16-14)15(19)11-4-2-1-3-5-11/h1-6,8,12-13H,7,9-10H2,(H,16,18)/t12-,13+/m1/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	(3~{a}~{S},8~{a}~{S})-6-(phenylcarbonyl)-2,3,3~{a},7,8,8~{a}-hexahydropyrrolo[3,4-d]azepin-1-one

LXM

LXM
Name:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone
Formula:	C18 H17 N O3
SMILES:	OC[CH]1CN([CH]2[CH]1Oc3ccccc23)C(=O)c4ccccc4
InChi:	InChI=1S/C18H17NO3/c20-11-13-10-19(18(21)12-6-2-1-3-7-12)16-14-8-4-5-9-15(14)22-17(13)16/h1-9,13,16-17,20H,10-11H2/t13-,16-,17-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	[(3~{S},3~{a}~{S},8~{b}~{S})-3-(hydroxymethyl)-2,3,3~{a},8~{b}-tetrahydro-[1]benzofuro[3,2-b]pyrrol-1-yl]-phenyl-methanone

LZV

LZV
Name:	ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate
Formula:	C13 H20 N2 O3
SMILES:	CCOC(=O)[CH]1CN2N(CCC2=O)C13CCCC3
InChi:	InChI=1S/C13H20N2O3/c1-2-18-12(17)10-9-14-11(16)5-8-15(14)13(10)6-3-4-7-13/h10H,2-9H2,1H3/t10-/m0/s1
Definition date:	2019-03-15
Last modified:	2020-04-24
Release date:	2020-04-29
Identifier:	ethyl (6~{R})-3-oxidanylidenespiro[1,2,5,6-tetrahydropyrazolo[1,2-a]pyrazole-7,1'-cyclopentane]-6-carboxylate

KXT

KXT
Name:	2,6-diphenylimidazo[1,2-a]pyridine
Formula:	C19 H14 N2
SMILES:	c1ccc(cc1)c2ccc3nc(cn3c2)c4ccccc4
InChi:	InChI=1S/C19H14N2/c1-3-7-15(8-4-1)17-11-12-19-20-18(14-21(19)13-17)16-9-5-2-6-10-16/h1-14H
Definition date:	2019-07-03
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	2,6-diphenylimidazo[1,2-a]pyridine

S64

S64
Name:	(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine
Formula:	C14 H17 N O S
SMILES:	COc1ccc(cc1)C2=NCC[CH]3SCC[CH]23
InChi:	InChI=1S/C14H17NOS/c1-16-11-4-2-10(3-5-11)14-12-7-9-17-13(12)6-8-15-14/h2-5,12-13H,6-9H2,1H3/t12-,13+/m0/s1
Definition date:	2020-03-04
Last modified:	2020-04-17
Release date:	2020-04-22
Identifier:	(3~{a}~{R},7~{a}~{R})-4-(4-methoxyphenyl)-2,3,3~{a},6,7,7~{a}-hexahydrothieno[3,2-c]pyridine

L3Q

L3Q
Name:	(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one
Formula:	C6 H10 N2 O2
SMILES:	O=C1OC[CH]2CNCCN12
InChi:	InChI=1S/C6H10N2O2/c9-6-8-2-1-7-3-5(8)4-10-6/h5,7H,1-4H2/t5-/m0/s1
Definition date:	2019-07-18
Last modified:	2020-04-10
Release date:	2020-04-15
Identifier:	(8~{a}~{S})-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyrazin-3-one

N8W

N8W
Name:	~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide
Formula:	C9 H14 N2 O5
SMILES:	CC(=O)N[CH]1CN2[CH](COC2=O)[CH](O)[CH]1O
InChi:	InChI=1S/C9H14N2O5/c1-4(12)10-5-2-11-6(3-16-9(11)15)8(14)7(5)13/h5-8,13-14H,2-3H2,1H3,(H,10,12)/t5-,6+,7+,8-/m0/s1
Definition date:	2019-11-15
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-[(6~{S},7~{R},8~{S},8~{a}~{R})-7,8-bis(oxidanyl)-3-oxidanylidene-1,5,6,7,8,8~{a}-hexahydro-[1,3]oxazolo[3,4-a]pyridin-6-yl]ethanamide

R7V

R7V
Name:	(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid
Formula:	C30 H29 F8 N O5 S
SMILES:	c1c(cc2c(c1)C3(C(CC2)N(CC3)C(=O)C4CCC(CC4C)C(O)=O)S(c5ccc(cc5)F)(=O)=O)C(C(F)(F)F)(F)C(F)(F)F
InChi:	InChI=1S/C30H29F8NO5S/c1-16-14-18(26(41)42)2-9-22(16)25(40)39-13-12-27(45(43,44)21-7-5-20(31)6-8-21)23-10-4-19(15-17(23)3-11-24(27)39)28(32,29(33,34)35)30(36,37)38/h4-8,10,15-16,18,22,24H,2-3,9,11-14H2,1H3,(H,41,42)/t16-,18+,22+,24+,27+/m0/s1
Definition date:	2020-02-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(1R,3S,4R)-4-[(3aR,9bR)-9b-[(4-fluorophenyl)sulfonyl]-7-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-1,2,3a,4,5,9b-hexahydro-3H-benzo[e]indole-3-carbonyl]-3-methylcyclohexane-1-carboxylic acid

RGD

RGD
Name:	cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone
Formula:	C14 H23 N O4
SMILES:	C2(OC1(CCO)CN(CC1C2)C(C3CCC3)=O)CO
InChi:	InChI=1S/C14H23NO4/c16-5-4-14-9-15(13(18)10-2-1-3-10)7-11(14)6-12(8-17)19-14/h10-12,16-17H,1-9H2/t11-,12-,14+/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	cyclobutyl[(2S,3aS,6aS)-6a-(2-hydroxyethyl)-2-(hydroxymethyl)hexahydro-5H-furo[2,3-c]pyrrol-5-yl]methanone

GN6

GN6
Name:	5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine
Formula:	C12 H8 Cl2 N4
SMILES:	n12nc(nc1cccc2c3cccc(c3Cl)Cl)N
InChi:	InChI=1S/C12H8Cl2N4/c13-8-4-1-3-7(11(8)14)9-5-2-6-10-16-12(15)17-18(9)10/h1-6H,(H2,15,17)
Definition date:	2019-10-25
Last modified:	2020-03-27
Release date:	2020-04-01
Identifier:	5-(2,3-dichlorophenyl)[1,2,4]triazolo[1,5-a]pyridin-2-amine

QNA

QNA
Name:	(1~{a}~{R},7~{b}~{S})-5-fluoranyl-2,2-bis(oxidanyl)-1~{a},7~{b}-dihydro-1~{H}-cyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:	C10 H9 B F O5
SMILES:	OC(=O)c1c(F)ccc2[CH]3C[CH]3[B-](O)(O)Oc12
InChi:	InChI=1S/C10H9BFO5/c12-7-2-1-4-5-3-6(5)11(15,16)17-9(4)8(7)10(13)14/h1-2,5-6,15-16H,3H2,(H,13,14)/q-1/t5-,6-/m1/s1
Definition date:	2019-11-24
Last modified:	2020-03-20
Release date:	2020-03-25
Identifier:	(2~{S},4~{R})-9-fluoranyl-5,5-bis(oxidanyl)-6-oxa-5-boranuidatricyclo[5.4.0.0^{2,4}]undeca-1(11),7,9-triene-8-carboxylic acid

RM9

RM9
Name:	(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid
Formula:	C10 H8 B F O4
SMILES:	B1(Oc3c(C(O)=O)c(ccc3C2C1C2)F)O
InChi:	InChI=1S/C10H8BFO4/c12-7-2-1-4-5-3-6(5)11(15)16-9(4)8(7)10(13)14/h1-2,5-6,15H,3H2,(H,13,14)/t5-,6-/m1/s1
Definition date:	2019-11-24
Last modified:	2020-03-20
Release date:	2020-03-25
Identifier:	(1aR,7bS)-5-fluoro-2-hydroxy-1,1a,2,7b-tetrahydrocyclopropa[c][1,2]benzoxaborinine-4-carboxylic acid

EAR

EAR
Name:	ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate
Formula:	C17 H16 Cl N3 O3
SMILES:	CCOC(=O)CN1C(=CC(=O)n2cc(nc12)c3ccc(Cl)cc3)C
InChi:	InChI=1S/C17H16ClN3O3/c1-3-24-16(23)10-20-11(2)8-15(22)21-9-14(19-17(20)21)12-4-6-13(18)7-5-12/h4-9H,3,10H2,1-2H3
Definition date:	2019-12-04
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	ethyl 2-[2-(4-chlorophenyl)-7-methyl-5-oxidanylidene-imidazo[1,2-a]pyrimidin-8-yl]ethanoate

MNZ

MNZ
Name:	(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid
Formula:	C20 H28 O4
SMILES:	C[CH]1C[CH](O)[C]2(C)[CH](CCC=C2C(O)=O)[C]1(C)CCc3cocc3
InChi:	InChI=1S/C20H28O4/c1-13-11-17(21)20(3)15(18(22)23)5-4-6-16(20)19(13,2)9-7-14-8-10-24-12-14/h5,8,10,12-13,16-17,21H,4,6-7,9,11H2,1-3H3,(H,22,23)/t13-,16-,17+,19+,20+/m1/s1
Definition date:	2019-10-18
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	(4~{a}~{R},5~{S},6~{R},8~{S},8~{a}~{R})-5-[2-(furan-3-yl)ethyl]-5,6,8~{a}-trimethyl-8-oxidanyl-3,4,4~{a},6,7,8-hexahydronaphthalene-1-carboxylic acid

JGH

JGH
Name:	1:2 Ce-substituted Keggin
Formula:	Ce H2 O78 P2 W22
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[PH]23[O]45[W]678O[W]9%10O[W]1%11%12O[W]4%13(O6)O[W]%14%15(O%11)O[W]%16%17%18O[W]5(O7)(O%13)O[W]%19%20(O[W]%21(O9)(O8)O[W]%22(O%19)(O[W](O%14)(O%16)(O[Ce]%23%24%25(O%10)(O[W]%26%27O[W]%28%29(O[PH]%30%31[O]%32%33[W]%34%35(O%26)O[W]%36%37(O%27)O[W]%38%39%40O[W]%32%41(O%34)O[W]%33(O%28)(O%35)O[W]%42%43(O%29)O[W]%44(O%41)(O%38)O[W](O%42)(O[W](O%36)(O%39)(O%23)[O]%30%37%40)(O%24)[O]%31%43%44)O%25)(O%12)O%22)[O]2%15%17)[O]3%20%21)O%18
InChi:	InChI=1S/Ce.2HO4P.22H2O.48O.22W/c
Definition date:	2019-02-21
Last modified:	2020-03-13
Release date:	2020-03-18

H6W

H6W
Name:	~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine
Formula:	C18 H21 N5 O2
SMILES:	CN(C)CCCNc1ccn2ncc(c3ccc4OCOc4c3)c2n1
InChi:	InChI=1S/C18H21N5O2/c1-22(2)8-3-7-19-17-6-9-23-18(21-17)14(11-20-23)13-4-5-15-16(10-13)25-12-24-15/h4-6,9-11H,3,7-8,12H2,1-2H3,(H,19,21)
Definition date:	2018-11-19
Last modified:	2020-03-06
Release date:	2020-03-11
Identifier:	~{N}-[3-(1,3-benzodioxol-5-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-~{N}',~{N}'-dimethyl-propane-1,3-diamine

H72

H72
Name:	4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide
Formula:	C19 H16 N6 O
SMILES:	NC(=O)c1ccc(cc1)c2cnn3ccc(NCc4cccnc4)nc23
InChi:	InChI=1S/C19H16N6O/c20-18(26)15-5-3-14(4-6-15)16-12-23-25-9-7-17(24-19(16)25)22-11-13-2-1-8-21-10-13/h1-10,12H,11H2,(H2,20,26)(H,22,24)
Definition date:	2018-11-19
Last modified:	2020-03-06
Release date:	2020-03-11
Identifier:	4-[5-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]benzamide

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