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NK5

NK5
Name:	~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide
Formula:	C9 H8 N4 O2
SMILES:	ONC(=O)c1cn(nn1)c2ccccc2
InChi:	InChI=1S/C9H8N4O2/c14-9(11-15)8-6-13(12-10-8)7-4-2-1-3-5-7/h1-6,15H,(H,11,14)
Definition date:	2019-12-03
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	~{N}-oxidanyl-1-phenyl-1,2,3-triazole-4-carboxamide

LHW

LHW
Name:	MO(10)-O(35) Cluster
Formula:	H16 Mo10 O35
SMILES:	O[Mo]123[O+]4[Mo]56(O)(O)O[Mo]47(O)(O)O[Mo]89(O)(O)O[Mo]%10(O)(O)(O[Mo]%11%12(O)(O)O[Mo](O)(O)(O5)(O[Mo]%13%14(O)(O6)O[Mo]%15(O)(O7)(O8)O[Mo](O)(O%11)(O%10)(O%13)[O++]1%14%15)[O+]2%12)[O+]39
InChi:	InChI=1S/10Mo.16H2O.19O/h
Definition date:	2019-08-19
Last modified:	2019-12-13
Release date:	2019-12-18

LJB

LJB
Name:	MO(8)-O(26) Cluster
Formula:	H15 Mo8 O26
SMILES:	O[Mo]12[O+]3[Mo]4(O)(O)O[Mo]56(O)(O)O[Mo]78(O)(O)O[Mo]9%10(O)(O)O[Mo]%11(O)(O)(O[Mo]3(O)(O)(O)[O+]%11[Mo](O)([O+]45)([O+]79)[O++]168)[O+]2%10
InChi:	InChI=1S/8Mo.15H2O.11O/h
Definition date:	2019-08-20
Last modified:	2019-12-13
Release date:	2019-12-18

NO5

NO5
Name:	(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid
Formula:	C5 H12 N2 O4 S
SMILES:	CC(C)[CH](N[S](N)(=O)=O)C(O)=O
InChi:	InChI=1S/C5H12N2O4S/c1-3(2)4(5(8)9)7-12(6,10)11/h3-4,7H,1-2H3,(H,8,9)(H2,6,10,11)/t4-/m0/s1
Definition date:	2019-12-09
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(2~{S})-3-methyl-2-(sulfamoylamino)butanoic acid

NQ1

NQ1
Name:	10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C20 H15 F N2 O
SMILES:	c32C(N(c1cc(F)ccc1Nc2cccc3)Cc4ccccc4)=O
InChi:	InChI=1S/C20H15FN2O/c21-15-10-11-18-19(12-15)23(13-14-6-2-1-3-7-14)20(24)16-8-4-5-9-17(16)22-18/h1-12,22H,13H2
Definition date:	2019-05-23
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	10-benzyl-8-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

O57

O57
Name:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one
Formula:	C20 H15 F N2 O
SMILES:	c1ccc(cc1)CN4C(c2cc(ccc2Nc3ccccc34)F)=O
InChi:	InChI=1S/C20H15FN2O/c21-15-10-11-17-16(12-15)20(24)23(13-14-6-2-1-3-7-14)19-9-5-4-8-18(19)22-17/h1-12,22H,13H2
Definition date:	2019-06-11
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	10-benzyl-2-fluoro-5,10-dihydro-11H-dibenzo[b,e][1,4]diazepin-11-one

OP4

OP4
Name:	5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide
Formula:	C32 H47 F N6 O4 S
SMILES:	Fc1ccc(c(c1)C(=O)N(C(C)C)C(C)C)Oc5c(N2CC3(C2)CCN(CC3)CC4CCC(CC4)NS(=O)(C)=O)ncnc5
InChi:	InChI=1S/C32H47FN6O4S/c1-22(2)39(23(3)4)31(40)27-16-25(33)8-11-28(27)43-29-17-34-21-35-30(29)38-19-32(20-38)12-14-37(15-13-32)18-24-6-9-26(10-7-24)36-44(5,41)42/h8,11,16-17,21-24,26,36H,6-7,9-10,12-15,18-20H2,1-5H3/t24-,26-
Definition date:	2019-07-02
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	5-fluoro-2-({4-[7-({trans-4-[(methylsulfonyl)amino]cyclohexyl}methyl)-2,7-diazaspiro[3.5]nonan-2-yl]pyrimidin-5-yl}oxy)-N,N-di(propan-2-yl)benzamide

4I7

4I7
Name:	(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
Formula:	C34 H32 F3 N5 O3 S
SMILES:	COc1ccc(cc1OCc2ccccc2C(F)(F)F)C3=NN(C4CCN(CC4)c5ncnc6ccsc56)C(=O)[CH]7CC=CC[CH]37
InChi:	InChI=1S/C34H32F3N5O3S/c1-44-28-11-10-21(18-29(28)45-19-22-6-2-5-9-26(22)34(35,36)37)30-24-7-3-4-8-25(24)33(43)42(40-30)23-12-15-41(16-13-23)32-31-27(14-17-46-31)38-20-39-32/h2-6,9-11,14,17-18,20,23-25H,7-8,12-13,15-16,19H2,1H3/t24-,25+/m0/s1
Definition date:	2018-11-29
Last modified:	2019-12-13
Release date:	2019-12-18
Identifier:	(4~{a}~{S},8~{a}~{R})-4-[4-methoxy-3-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]-2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one

W
Name:	TUNGSTEN ION
Formula:	W
SMILES:	[W+6]
InChi:	InChI=1S/W/q+6
Definition date:	2002-06-21
Last modified:	2019-12-12
Identifier:	tungsten(6+)

IR
Name:	IRIDIUM ION
Formula:	Ir
SMILES:	[Ir+4]
InChi:	InChI=1S/Ir/q+4
Definition date:	1999-07-08
Last modified:	2019-12-12
Identifier:	iridium(4+)

CWU

CWU
Name:	5-[[(1S,2R)-2-oxidanyl-2,3-dihydro-1H-inden-1-yl]methyl]-1,3-benzodioxole-4-carboxylic acid
Formula:	C18 H16 O5
SMILES:	O=C(O)c1c(ccc2OCOc12)CC4c3ccccc3CC4O
InChi:	InChI=1S/C18H16O5/c19-14-8-10-3-1-2-4-12(10)13(14)7-11-5-6-15-17(23-9-22-15)16(11)18(20)21/h1-6,13-14,19H,7-9H2,(H,20,21)/t13-,14+/m0/s1
Definition date:	2013-12-04
Last modified:	2019-12-12
Release date:	2013-12-11
Identifier:	5-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]methyl}-1,3-benzodioxole-4-carboxylic acid

OS4

OS4
Name:	OSMIUM 4+ ION
Formula:	Os
SMILES:	[Os+4]
InChi:	InChI=1S/Os/q+4
Definition date:	2005-03-17
Last modified:	2019-12-12
Identifier:	osmium(4+)

6ZA

6ZA
Name:	2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one
Formula:	C10 H12 N5 O6 P S
SMILES:	N=4C(c3ncn(C2OC1COP(=S)(OC1C2O)O)c3NC=4N)=O
InChi:	InChI=1S/C10H12N5O6PS/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(20-9)1-19-22(18,23)21-6/h2-3,5-6,9,16H,1H2,(H,18,23)(H3,11,13,14,17)/t3-,5-,6-,9-,22-/m1/s1
Definition date:	2016-07-28
Last modified:	2019-12-11
Release date:	2017-08-02
Identifier:	2-amino-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidenetetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-3,9-dihydro-6H-purin-6-one

82S

82S
Name:	(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane
Formula:	C10 H17 Br
SMILES:	C1(C2(CCC(C1)C2(C)C)C)Br
InChi:	InChI=1S/C10H17Br/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8-,10+/m1/s1
Definition date:	2016-12-20
Last modified:	2019-12-11
Release date:	2017-04-12
Identifier:	(1R,2R,4R)-2-bromo-1,7,7-trimethylbicyclo[2.2.1]heptane

1G2

1G2
Name:	(2S)-2-azido-3-phenylpropanoic acid
Formula:	C9 H9 N3 O2
SMILES:	O=C(O)C(/N=[N+]=[N-])Cc1ccccc1
InChi:	InChI=1S/C9H9N3O2/c10-12-11-8(9(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,13,14)/t8-/m0/s1
Definition date:	2013-01-22
Last modified:	2019-12-11
Release date:	2013-01-25
Identifier:	(2S)-2-azido-3-phenylpropanoic acid

1G8

1G8
Name:	4-(aminomethyl)-D-phenylalanine
Formula:	C10 H14 N2 O2
SMILES:	O=C(O)C(N)Cc1ccc(cc1)CN
InChi:	InChI=1S/C10H14N2O2/c11-6-8-3-1-7(2-4-8)5-9(12)10(13)14/h1-4,9H,5-6,11-12H2,(H,13,14)/t9-/m1/s1
Definition date:	2013-01-22
Last modified:	2019-12-11
Release date:	2013-01-25
Identifier:	4-(aminomethyl)-D-phenylalanine

GK7

GK7
Name:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Formula:	C40 H55 N7 O10 S
SMILES:	c6(OC1CC2C(=O)NC3(C(C=CCCCCCC(C(N2C1)=O)NC(=O)C(NC(OC)=O)C(C)(C)C)C3)C(NS(C4(CC4)C)(=O)=O)=O)nc5cc(OC)ccc5nc6C
InChi:	InChI=1S/C40H55N7O10S/c1-23-34(43-29-19-25(55-6)15-16-27(29)41-23)57-26-20-30-32(48)45-40(36(51)46-58(53,54)39(5)17-18-39)21-24(40)13-11-9-8-10-12-14-28(35(50)47(30)22-26)42-33(49)31(38(2,3)4)44-37(52)56-7/h11,13,15-16,19,24,26,28,30-31H,8-10,12,14,17-18,20-22H2,1-7H3,(H,42,49)(H,44,52)(H,45,48)(H,46,51)/b13-11-/t24-,26-,28+,30+,31-,40-/m1/s1
Definition date:	2018-05-24
Last modified:	2019-12-11
Release date:	2019-07-31
Identifier:	methyl [(2S)-1-{[(2R,6S,12Z,13aS,14aR,16aS)-2-[(7-methoxy-3-methylquinoxalin-2-yl)oxy]-14a-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-5,16-dioxo-1,2,3,5,6,7,8,9,10,11,13a,14,14a,15,16,16a-hexadecahydrocyclopropa[e]pyrrolo[1,2-a][1,4]diazacyclopentadecin-6-yl]amino}-3,3-dimethyl-1-oxobutan-2-yl]carbamate

OD4

OD4
Name:	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid
Formula:	C17 H16 N2 O3 S2
SMILES:	C(c3ccc(c2c1c(sc(C(=O)O)c1)ccc2)s3)(NCCCN)=O
InChi:	InChI=1S/C17H16N2O3S2/c18-7-2-8-19-16(20)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)17(21)22/h1,3-6,9H,2,7-8,18H2,(H,19,20)(H,21,22)
Definition date:	2019-06-20
Last modified:	2019-12-11
Release date:	2019-07-24
Identifier:	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxylic acid

3KT

3KT
Name:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one
Formula:	C24 H42 N4 O
SMILES:	O=C1N(C(=[N@H])NC1(CC3CCCC(NC2CCCC2)C3)CCC4CCCCC4)C
InChi:	InChI=1S/C24H42N4O/c1-28-22(29)24(27-23(28)25,15-14-18-8-3-2-4-9-18)17-19-10-7-13-21(16-19)26-20-11-5-6-12-20/h18-21,26H,2-17H2,1H3,(H2,25,27)/t19-,21+,24+/m0/s1
Definition date:	2014-09-08
Last modified:	2019-12-08
Release date:	2014-11-05
Identifier:	(2E,5R)-5-(2-cyclohexylethyl)-5-{[(1S,3R)-3-(cyclopentylamino)cyclohexyl]methyl}-2-imino-3-methylimidazolidin-4-one

4EE

4EE
Name:	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
Formula:	C19 H18 N4 O2 S
SMILES:	C4(c1ccc(OCC)cc1)=Nn3c(c2ccccc2OC)nnc3SC4
InChi:	InChI=1S/C19H18N4O2S/c1-3-25-14-10-8-13(9-11-14)16-12-26-19-21-20-18(23(19)22-16)15-6-4-5-7-17(15)24-2/h4-11H,3,12H2,1-2H3
Definition date:	2015-03-06
Last modified:	2019-12-08
Release date:	2015-05-27
Identifier:	6-(4-ethoxyphenyl)-3-(2-methoxyphenyl)-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

PT4

PT4
Name:	PLATINUM (IV) ION
Formula:	Pt
SMILES:	[Pt+4]
InChi:	InChI=1S/Pt/q+4
Definition date:	2004-12-08
Last modified:	2019-12-07
Identifier:	platinum(4+)

6SK

6SK
Name:	(3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one
Formula:	C22 H25 Cl2 N3 O
SMILES:	CC(C)(C)CN1C[CH](N)[CH](c2cccc(Cl)c2)[C]13C(=O)Nc4cc(Cl)ccc34
InChi:	InChI=1S/C22H25Cl2N3O/c1-21(2,3)12-27-11-17(25)19(13-5-4-6-14(23)9-13)22(27)16-8-7-15(24)10-18(16)26-20(22)28/h4-10,17,19H,11-12,25H2,1-3H3,(H,26,28)/t17-,19+,22-/m1/s1
Definition date:	2016-06-15
Last modified:	2019-12-07
Release date:	2016-10-19
Identifier:	(3~{S},3'~{S},4'~{S})-4'-azanyl-6-chloranyl-3'-(3-chlorophenyl)-1'-(2,2-dimethylpropyl)spiro[1~{H}-indole-3,2'-pyrrolidine]-2-one

Q54

Q54
Name:	(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid
Formula:	C24 H26 Cl N O3
SMILES:	c5c(Cl)cc4CCCC2(COc1ccc(cc1N(C2)CC3CCC3)C(O)=O)c4c5
InChi:	InChI=1S/C24H26ClNO3/c25-19-7-8-20-17(11-19)5-2-10-24(20)14-26(13-16-3-1-4-16)21-12-18(23(27)28)6-9-22(21)29-15-24/h6-9,11-12,16H,1-5,10,13-15H2,(H,27,28)/t24-/m0/s1
Definition date:	2019-09-23
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalene]-7-carboxylic acid

QJJ

QJJ
Name:	N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide
Formula:	C15 H17 F N4 O2 S
SMILES:	C(NC1CC1C32N=C(N)SCC2COC3)(=O)c4ccc(cn4)F
InChi:	InChI=1S/C15H17FN4O2S/c16-9-1-2-11(18-4-9)13(21)19-12-3-10(12)15-7-22-5-8(15)6-23-14(17)20-15/h1-2,4,8,10,12H,3,5-7H2,(H2,17,20)(H,19,21)/t8-,10-,12-,15-/m0/s1
Definition date:	2019-11-05
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	N-{(1S,2S)-2-[(4aS,7aR)-2-amino-4a,5-dihydro-4H-furo[3,4-d][1,3]thiazin-7a(7H)-yl]cyclopropyl}-5-fluoropyridine-2-carboxamide

Q57

Q57
Name:	(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid
Formula:	C25 H28 Cl N O4
SMILES:	c5c(Cl)cc4c(C2(COc1ccc(C(O)C(O)=O)cc1N(C2)CC3CCC3)CCC4)c5
InChi:	InChI=1S/C25H28ClNO4/c26-19-7-8-20-17(11-19)5-2-10-25(20)14-27(13-16-3-1-4-16)21-12-18(23(28)24(29)30)6-9-22(21)31-15-25/h6-9,11-12,16,23,28H,1-5,10,13-15H2,(H,29,30)/t23-,25+/m1/s1
Definition date:	2019-09-23
Last modified:	2019-12-06
Release date:	2019-12-11
Identifier:	(2R)-[(3S)-6'-chloro-5-(cyclobutylmethyl)-3',4,4',5-tetrahydro-2H,2'H-spiro[1,5-benzoxazepine-3,1'-naphthalen]-7-yl](hydroxy)acetic acid

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