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MI9

MI9
Name:	Oxomolybdenum Mesoporphyrin IX
Formula:	C34 H36 Mo N4 O5
SMILES:	CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C
InChi:	InChI=1S/C34H38N4O4.Mo.O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2019-03-12
Last modified:	2020-03-13
Release date:	2020-03-18

CV0

CV0
Name:	MESOPORPHYRIN IX CONTAINING Rh
Formula:	C34 H36 N4 O4 Rh
SMILES:	CCC1=C(C)C2=Cc3n4[Rh][N]5C(=CC1=N2)C(=C(CCC(O)=O)C5=CC6=NC(=Cc4c(C)c3CC)C(=C6CCC(O)=O)C)C
InChi:	InChI=1S/C34H38N4O4.Rh/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2019-05-17
Last modified:	2020-03-13
Release date:	2020-03-18

CV3

CV3
Name:	(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione
Formula:	C18 H13 F3 N2 O2
SMILES:	CN1C(=O)c2ccccc2NC(=O)C1=Cc3ccc(cc3)C(F)(F)F
InChi:	InChI=1S/C18H13F3N2O2/c1-23-15(10-11-6-8-12(9-7-11)18(19,20)21)16(24)22-14-5-3-2-4-13(14)17(23)25/h2-10H,1H3,(H,22,24)/b15-10-
Definition date:	2019-05-20
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	(3~{Z})-4-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-1~{H}-1,4-benzodiazepine-2,5-dione

D0L

D0L
Name:	(2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C21 H32 N2 O3
SMILES:	CCCCCCCN1CCC[CH]1C(=O)N[CH](Cc2ccccc2)C(O)=O
InChi:	InChI=1S/C21H32N2O3/c1-2-3-4-5-9-14-23-15-10-13-19(23)20(24)22-18(21(25)26)16-17-11-7-6-8-12-17/h6-8,11-12,18-19H,2-5,9-10,13-16H2,1H3,(H,22,24)(H,25,26)/t18-,19-/m0/s1
Definition date:	2019-05-29
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	(2~{S})-2-[[(2~{S})-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid

LJN

LJN
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C10 H17 N4 O8 P
SMILES:	CC(=O)NCc1cn(nn1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C10H17N4O8P/c1-5(15)11-2-6-3-14(13-12-6)10-9(17)8(16)7(22-10)4-21-23(18,19)20/h3,7-10,16-17H,2,4H2,1H3,(H,11,15)(H2,18,19,20)/t7-,8-,9-,10-/m1/s1
Definition date:	2019-08-20
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[4-(acetamidomethyl)-1,2,3-triazol-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

LQN

LQN
Name:	2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide
Formula:	C20 H14 F3 N O Se
SMILES:	FC(F)(F)c1ccc(cc1)c2cccc(NC(=O)c3ccccc3[SeH])c2
InChi:	InChI=1S/C20H14F3NOSe/c21-20(22,23)15-10-8-13(9-11-15)14-4-3-5-16(12-14)24-19(25)17-6-1-2-7-18(17)26/h1-12,26H,(H,24,25)
Definition date:	2019-09-02
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	2-selanyl-~{N}-[3-[4-(trifluoromethyl)phenyl]phenyl]benzamide

LQW

LQW
Name:	~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide
Formula:	C14 H12 Cl N O Se
SMILES:	Clc1ccc(CNC(=O)c2ccccc2[SeH])cc1
InChi:	InChI=1S/C14H12ClNOSe/c15-11-7-5-10(6-8-11)9-16-14(17)12-3-1-2-4-13(12)18/h1-8,18H,9H2,(H,16,17)
Definition date:	2019-09-02
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	~{N}-[(4-chlorophenyl)methyl]-2-selanyl-benzamide

LR2

LR2
Name:	~{N}-pyridin-2-yl-2-selanyl-benzamide
Formula:	C12 H10 N2 O Se
SMILES:	[SeH]c1ccccc1C(=O)Nc2ccccn2
InChi:	InChI=1S/C12H10N2OSe/c15-12(9-5-1-2-6-10(9)16)14-11-7-3-4-8-13-11/h1-8,16H,(H,13,14,15)
Definition date:	2019-09-02
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	~{N}-pyridin-2-yl-2-selanyl-benzamide

M36

M36
Name:	7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid
Formula:	C31 H36 O8
SMILES:	COc1c(CC=C(C)C)c2C(=O)c3c(O)c4C=CC(C)(C)Oc4cc3Oc2cc1OCCCCCCC(O)=O
InChi:	InChI=1S/C31H36O8/c1-18(2)11-12-20-26-22(17-24(30(20)36-5)37-15-9-7-6-8-10-25(32)33)38-23-16-21-19(13-14-31(3,4)39-21)28(34)27(23)29(26)35/h11,13-14,16-17,34H,6-10,12,15H2,1-5H3,(H,32,33)
Definition date:	2019-07-26
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	7-[8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-5-oxidanyl-6-oxidanylidene-pyrano[3,2-b]xanthen-9-yl]oxyheptanoic acid

HYO

HYO
Name:	[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
Formula:	C17 H23 N O3
SMILES:	CN1[CH]2CC[CH]1C[CH](C2)OC(=O)[CH](CO)c3ccccc3
InChi:	InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16-/m1/s1
Definition date:	2020-01-02
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	[(1~{R},5~{S})-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2~{S})-3-oxidanyl-2-phenyl-propanoate

R0D

R0D
Name:	(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone
Formula:	C21 H19 Cl N2 O3
SMILES:	C3CC2(c1cc(Cl)ccc1N=C2)CCN3C(C5COc4ccccc4O5)=O
InChi:	InChI=1S/C21H19ClN2O3/c22-14-5-6-16-15(11-14)21(13-23-16)7-9-24(10-8-21)20(25)19-12-26-17-3-1-2-4-18(17)27-19/h1-6,11,13,19H,7-10,12H2/t19-/m1/s1
Definition date:	2020-01-21
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	(5-chloro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)[(2R)-2,3-dihydro-1,4-benzodioxin-2-yl]methanone

R0G

R0G
Name:	4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile
Formula:	C21 H23 N3 O
SMILES:	c21c(cccc1)C(C(C2)N3CCCC(C3)N)Oc4ccc(cc4)C#N
InChi:	InChI=1S/C21H23N3O/c22-13-15-7-9-18(10-8-15)25-21-19-6-2-1-4-16(19)12-20(21)24-11-3-5-17(23)14-24/h1-2,4,6-10,17,20-21H,3,5,11-12,14,23H2/t17-,20-,21-/m1/s1
Definition date:	2020-01-21
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	4-({(1R,2R)-2-[(3R)-3-aminopiperidin-1-yl]-2,3-dihydro-1H-inden-1-yl}oxy)benzonitrile

Q5A

Q5A
Name:	N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide
Formula:	C19 H23 F N4 O2 S
SMILES:	Cc1nc(sc1)NC(C2CCN(CC2)C(N(C)Cc3ccc(cc3)F)=O)=O
InChi:	InChI=1S/C19H23FN4O2S/c1-13-12-27-18(21-13)22-17(25)15-7-9-24(10-8-15)19(26)23(2)11-14-3-5-16(20)6-4-14/h3-6,12,15H,7-11H2,1-2H3,(H,21,22,25)
Definition date:	2019-09-23
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	N~1~-[(4-fluorophenyl)methyl]-N~1~-methyl-N~4~-(4-methyl-1,3-thiazol-2-yl)piperidine-1,4-dicarboxamide

RL4

RL4
Name:	(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol
Formula:	C29 H33 N O2
SMILES:	CC1CCCN1CCOc2ccc(cc2)C4c3ccc(O)cc3CCC4c5ccccc5
InChi:	InChI=1S/C29H33NO2/c1-21-6-5-17-30(21)18-19-32-26-13-9-23(10-14-26)29-27(22-7-3-2-4-8-22)15-11-24-20-25(31)12-16-28(24)29/h2-4,7-10,12-14,16,20-21,27,29,31H,5-6,11,15,17-19H2,1H3/t21-,27-,29+/m1/s1
Definition date:	2020-02-13
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	(5R,6S)-5-(4-{2-[(2R)-2-methylpyrrolidin-1-yl]ethoxy}phenyl)-6-phenyl-5,6,7,8-tetrahydronaphthalen-2-ol

S9Y

S9Y
Name:	2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Formula:	C18 H39 N O6 P
SMILES:	CCCCCCCCCC(=O)O[CH](C)CO[P](O)(=O)OCC[N+](C)(C)C
InChi:	InChI=1S/C18H38NO6P/c1-6-7-8-9-10-11-12-13-18(20)25-17(2)16-24-26(21,22)23-15-14-19(3,4)5/h17H,6-16H2,1-5H3/p+1/t17-/m0/s1
Definition date:	2020-03-06
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	2-[[(2~{S})-2-decanoyloxypropoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

SBJ

SBJ
Name:	[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate
Formula:	C31 H62 N O8 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC)CO[P](O)(=O)OCCN
InChi:	InChI=1S/C31H62NO8P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-20-22-24-31(34)40-29(28-39-41(35,36)38-26-25-32)27-37-30(33)23-21-19-8-6-4-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1
Definition date:	2020-03-06
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-octanoyloxy-propan-2-yl] octadecanoate

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

SBM

SBM
Name:	2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium
Formula:	C30 H61 N O8 P
SMILES:	CCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChi:	InChI=1S/C30H60NO8P/c1-6-8-10-12-14-15-17-18-20-22-29(32)36-26-28(27-38-40(34,35)37-25-24-31(3,4)5)39-30(33)23-21-19-16-13-11-9-7-2/h28H,6-27H2,1-5H3/p+1/t28-/m0/s1
Definition date:	2020-03-06
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	2-[[(2~{S})-2-decanoyloxy-3-dodecanoyloxy-propoxy]-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium

SIW

SIW
Name:	Keggin (STA)
Formula:	O40 Si W12
SMILES:	O.O.O.O.O.O.O.O.O.O.O.O.O1[W]234O[W]567O[W]89%10O[W]1%11%12O[W]%13%14(O8)O[W]%15%16%17O[W]%18(O2)(O%11)O[W]%19%20(O[W]%21(O3)(O5)O[W]%22%23(O%19)O[W]%24(O6)(O9)O[W](O%13)(O%15)(O%22)[O]%23%24[Si]([O]47%21)([O]%10%12%14)[O]%16%18%20)O%17
InChi:	InChI=1S/O4Si.12H2O.24O.12W/c1-5(2,3)4
Definition date:	2019-02-21
Last modified:	2020-03-13
Release date:	2020-03-18

BVO

BVO
Name:	3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione
Formula:	C23 H13 F2 N3 O3
SMILES:	OCc1cccc(c1)c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
InChi:	InChI=1S/C23H13F2N3O3/c24-17-9-14(10-18(25)19(17)13-5-3-4-12(8-13)11-29)28-21-20(26-27-28)22(30)15-6-1-2-7-16(15)23(21)31/h1-10,29H,11H2
Definition date:	2019-03-14
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	3-[3,5-bis(fluoranyl)-4-[3-(hydroxymethyl)phenyl]phenyl]benzo[f]benzotriazole-4,9-dione

BVU

BVU
Name:	3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione
Formula:	C22 H10 F3 N3 O2
SMILES:	Fc1ccccc1c2c(F)cc(cc2F)n3nnc4C(=O)c5ccccc5C(=O)c34
InChi:	InChI=1S/C22H10F3N3O2/c23-15-8-4-3-7-14(15)18-16(24)9-11(10-17(18)25)28-20-19(26-27-28)21(29)12-5-1-2-6-13(12)22(20)30/h1-10H
Definition date:	2019-03-14
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	3-[3,5-bis(fluoranyl)-4-(2-fluorophenyl)phenyl]benzo[f]benzotriazole-4,9-dione

BW9

BW9
Name:	Chromium Protoporphyrin IX
Formula:	C34 H32 Cr N4 O4
SMILES:	CC1=C(CCC(O)=O)C2=NC1=Cc3n4[Cr][N]5C(=CC6=NC(=Cc4c(C=C)c3C)C(=C6C=C)C)C(=C(CCC(O)=O)C5=C2)C
InChi:	InChI=1S/C34H34N4O4.Cr/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
Definition date:	2019-03-19
Last modified:	2020-03-13
Release date:	2020-03-18

JC8

JC8
Name:	6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
Formula:	C17 H17 F N4 O
SMILES:	NC(=O)c1ccc(nc1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4
InChi:	InChI=1S/C17H17FN4O/c18-16-13(14-3-1-9(7-20-14)17(19)23)5-10(8-21-16)12-6-11-2-4-15(12)22-11/h1,3,5,7-8,11-12,15,22H,2,4,6H2,(H2,19,23)/t11-,12+,15+/m0/s1
Definition date:	2019-02-19
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide

JCE

JCE
Name:	5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
Formula:	C17 H15 N5
SMILES:	Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2
InChi:	InChI=1S/C17H15N5/c18-17-10-15(20-21-17)13-5-4-12-6-8-22(16(12)9-13)11-14-3-1-2-7-19-14/h1-10H,11H2,(H3,18,20,21)
Definition date:	2019-02-19
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine

JCK

JCK
Name:	5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C24 H24 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCC5)cc4)c3c2)c1C#N
InChi:	InChI=1S/C24H24N6/c25-14-21-23(27-28-24(21)26)20-8-7-19-9-12-30(22(19)13-20)16-18-5-3-17(4-6-18)15-29-10-1-2-11-29/h3-9,12-13H,1-2,10-11,15-16H2,(H3,26,27,28)
Definition date:	2019-02-19
Last modified:	2020-03-13
Release date:	2020-03-18
Identifier:	5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

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