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LS6

LS6
Name:	(2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide
Formula:	C16 H22 N2 O2
SMILES:	ONC(=O)/C=C/C1CCN(CCc2ccccc2)CC1
InChi:	InChI=1S/C16H22N2O2/c19-16(17-20)7-6-15-9-12-18(13-10-15)11-8-14-4-2-1-3-5-14/h1-7,15,20H,8-13H2,(H,17,19)
Definition date:	2022-03-04
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(2E)-N-hydroxy-3-[1-(2-phenylethyl)piperidin-4-yl]prop-2-enamide

LSL

LSL
Name:	N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide
Formula:	C13 H14 N2 O2 S
SMILES:	ONC(=O)c1ccc(CNCc2ccsc2)cc1
InChi:	InChI=1S/C13H14N2O2S/c16-13(15-17)12-3-1-10(2-4-12)7-14-8-11-5-6-18-9-11/h1-6,9,14,17H,7-8H2,(H,15,16)
Definition date:	2022-03-04
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	N-hydroxy-4-({[(thiophen-3-yl)methyl]amino}methyl)benzamide

LTO

LTO
Name:	(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide
Formula:	C18 H23 N3 O2
SMILES:	ONC(=O)/C=C/C1CCN(CCc2c[NH]c3ccccc23)CC1
InChi:	InChI=1S/C18H23N3O2/c22-18(20-23)6-5-14-7-10-21(11-8-14)12-9-15-13-19-17-4-2-1-3-16(15)17/h1-6,13-14,19,23H,7-12H2,(H,20,22)/b6-5+
Definition date:	2022-03-04
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(2E)-N-hydroxy-3-{1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl}prop-2-enamide

2Q7

2Q7
Name:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide
Formula:	C27 H35 F2 N11 O4
SMILES:	C=CC(=O)N1CCC(CC1)C(=O)NCC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChi:	InChI=1S/C27H35F2N11O4/c1-2-19(41)37-5-3-17(4-6-37)24(43)31-16-20(42)38-7-9-39(10-8-38)26-34-23(18-15-32-25(30)33-21(18)22(28)29)35-27(36-26)40-11-13-44-14-12-40/h2,15,17,22H,1,3-14,16H2,(H,31,43)(H2,30,32,33)
Definition date:	2021-06-30
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-1-(prop-2-enoyl)piperidine-4-carboxamide

N03

N03
Name:	1-[5-(5-azanyl-1H-benzimidazol-2-yl)-2-methyl-4-phenyl-1H-pyrrol-3-yl]ethanone
Formula:	C20 H18 N4 O
SMILES:	CC(=O)c1c(C)[nH]c(c2[nH]c3ccc(N)cc3n2)c1c4ccccc4
InChi:	InChI=1S/C20H18N4O/c1-11-17(12(2)25)18(13-6-4-3-5-7-13)19(22-11)20-23-15-9-8-14(21)10-16(15)24-20/h3-10,22H,21H2,1-2H3,(H,23,24)
Definition date:	2021-04-06
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	1-[5-(5-azanyl-1~{H}-benzimidazol-2-yl)-2-methyl-4-phenyl-1~{H}-pyrrol-3-yl]ethanone

4R7

4R7
Name:	methyl 6-[4-[[N-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Formula:	C29 H36 N10 O7
SMILES:	COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
InChi:	InChI=1S/C29H36N10O7/c1-45-27(43)16-10-15-4-5-17(12-18(15)19(40)11-16)38-29(44)34-8-3-2-7-32-28(31)33-9-6-20-22(41)23(42)26(46-20)39-14-37-21-24(30)35-13-36-25(21)39/h4-5,10-14,20,22-23,26,40-42H,2-3,6-9H2,1H3,(H2,30,35,36)(H3,31,32,33)(H2,34,38,44)/t20-,22-,23-,26-/m1/s1
Definition date:	2021-07-07
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	methyl 6-[4-[[~{N}-[2-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

6EI

6EI
Name:	(4-methylphenyl) hydrogen sulfate
Formula:	C7 H8 O4 S
SMILES:	Cc1ccc(O[S](O)(=O)=O)cc1
InChi:	InChI=1S/C7H8O4S/c1-6-2-4-7(5-3-6)11-12(8,9)10/h2-5H,1H3,(H,8,9,10)
Synonyms:	p-Cresol sulfate
Definition date:	2021-07-26
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(4-methylphenyl) hydrogen sulfate

BW3

BW3
Name:	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
Formula:	C8 H16 O6
SMILES:	CCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5-,6+,7-,8+/m1/s1
Synonyms:	Ethyl alpha-D-glucopyranoside
Definition date:	2022-03-29
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(2~{S},3~{R},4~{S},5~{S},6~{R})-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol

C97

C97
Name:	N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide
Formula:	C15 H19 N3 O4 S
SMILES:	NS(=O)(=O)c1ccc(CCN(Cc2ccco2)C(=O)CN)cc1
InChi:	InChI=1S/C15H19N3O4S/c16-10-15(19)18(11-13-2-1-9-22-13)8-7-12-3-5-14(6-4-12)23(17,20)21/h1-6,9H,7-8,10-11,16H2,(H2,17,20,21)
Definition date:	2021-11-19
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	N-[(furan-2-yl)methyl]-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide

C9W

C9W
Name:	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
Formula:	C21 H23 F N4 O5 S
SMILES:	N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1COc2cc(F)c(C)cc2C1O
InChi:	InChI=1S/C21H23FN4O5S/c1-11-4-14-17(6-15(11)22)31-7-16(19(14)27)25-32(29,30)18-5-13(12(2)24-18)20(28)26-9-21(3,8-23)10-26/h4-6,16,19,24-25,27H,7,9-10H2,1-3H3/t16-,19+/m1/s1
Definition date:	2021-11-19
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3R,4S)-7-fluoro-4-hydroxy-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide

BQ6

BQ6
Name:	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide
Formula:	C21 H23 F N4 O4 S
SMILES:	N#CC1(C)CN(C1)C(=O)c1cc([NH]c1C)S(=O)(=O)NC1Cc2cc(C)c(F)cc2OC1
InChi:	InChI=1S/C21H23FN4O4S/c1-12-4-14-5-15(8-30-18(14)7-17(12)22)25-31(28,29)19-6-16(13(2)24-19)20(27)26-10-21(3,9-23)11-26/h4,6-7,15,24-25H,5,8,10-11H2,1-3H3/t15-/m0/s1
Definition date:	2021-11-18
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	4-(3-cyano-3-methylazetidine-1-carbonyl)-N-[(3S)-7-fluoro-6-methyl-3,4-dihydro-2H-1-benzopyran-3-yl]-5-methyl-1H-pyrrole-2-sulfonamide

909

909
Name:	N-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-pyrrol-3-yl]phenyl]ethanamide
Formula:	C27 H30 N6 O2
SMILES:	CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4[nH]c(C)c(C(C)=O)c4c5ccc(NC(C)=O)cc5
InChi:	InChI=1S/C27H30N6O2/c1-16-24(17(2)34)25(19-5-7-20(8-6-19)29-18(3)35)26(28-16)27-30-22-10-9-21(15-23(22)31-27)33-13-11-32(4)12-14-33/h5-10,15,28H,11-14H2,1-4H3,(H,29,35)(H,30,31)
Definition date:	2021-04-06
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	~{N}-[4-[4-ethanoyl-5-methyl-2-[6-(4-methylpiperazin-1-yl)-1~{H}-benzimidazol-2-yl]-1~{H}-pyrrol-3-yl]phenyl]ethanamide

8DE

8DE
Name:	2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide
Formula:	C23 H19 N3 O3 S2
SMILES:	O=C(Nc1ccc(cc1)[S](=O)(=O)Nc2sccn2)C(c3ccccc3)c4ccccc4
InChi:	InChI=1S/C23H19N3O3S2/c27-22(21(17-7-3-1-4-8-17)18-9-5-2-6-10-18)25-19-11-13-20(14-12-19)31(28,29)26-23-24-15-16-30-23/h1-16,21H,(H,24,26)(H,25,27)
Definition date:	2021-12-08
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	2,2-diphenyl-~{N}-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]ethanamide

966

966
Name:	[(1S,2R,3R,4R,5R,6S,8R,9S,13S,16S,17R,18R)-11-ethyl-5-hydroxy-6,16,18-trimethoxy-4-(4-methoxybenzoyl)-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] acetate
Formula:	C35 H49 N O9
SMILES:	CCN1C[C]2(CC[CH](OC)[C]34[CH]5C[C]6(O)[CH](C[C](OC(C)=O)([CH]([CH](OC)[CH]23)[CH]14)[CH]5[CH]6C(=O)c7ccc(OC)cc7)OC)COC
InChi:	InChI=1S/C35H49NO9/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(45-19(2)37,27(31(35)36)29(44-7)30(32)35)25(22)26(33)28(38)20-9-11-21(41-4)12-10-20/h9-12,22-27,29-31,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26-,27+,29-,30-,31-,32+,33+,34-,35+/m1/s1
Synonyms:	Bulleyaconitine A
Definition date:	2022-01-06
Last modified:	2022-04-01
Release date:	2022-04-06

72I

72I
Name:	tetraiodomercurate(2-)
Formula:	Hg I4
SMILES:	I[Hg--](I)(I)I
InChi:	InChI=1S/Hg.4HI/h
Definition date:	2022-02-18
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	tetrakis(iodanyl)mercury(2-)

05Y

05Y
Name:	~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide
Formula:	C17 H18 N4 O
SMILES:	CCC(=O)Nc1nc2ccccc2n1CCc3ccccn3
InChi:	InChI=1S/C17H18N4O/c1-2-16(22)20-17-19-14-8-3-4-9-15(14)21(17)12-10-13-7-5-6-11-18-13/h3-9,11H,2,10,12H2,1H3,(H,19,20,22)
Definition date:	2021-06-03
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	~{N}-[1-(2-pyridin-2-ylethyl)benzimidazol-2-yl]propanamide

06D

06D
Name:	1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
Formula:	C14 H19 N O2
SMILES:	CCC(=O)N1CCC[CH]1c2ccc(OC)cc2
InChi:	InChI=1S/C14H19NO2/c1-3-14(16)15-10-4-5-13(15)11-6-8-12(17-2)9-7-11/h6-9,13H,3-5,10H2,1-2H3/t13-/m0/s1
Definition date:	2021-06-03
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	1-[(2~{S})-2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one

2IX

2IX
Name:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide
Formula:	C28 H37 F2 N11 O4
SMILES:	C=CC(=O)N1CCC(CC1)C(=O)N(C)CC(=O)N1CCN(CC1)c1nc(nc(n1)c1cnc(N)nc1C(F)F)N1CCOCC1
InChi:	InChI=1S/C28H37F2N11O4/c1-3-20(42)38-6-4-18(5-7-38)25(44)37(2)17-21(43)39-8-10-40(11-9-39)27-34-24(19-16-32-26(31)33-22(19)23(29)30)35-28(36-27)41-12-14-45-15-13-41/h3,16,18,23H,1,4-15,17H2,2H3,(H2,31,32,33)
Definition date:	2021-06-30
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	N-[2-(4-{4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}piperazin-1-yl)-2-oxoethyl]-N-methyl-1-(prop-2-enoyl)piperidine-4-carboxamide

GE7

GE7
Name:	(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid
Formula:	C23 H25 N O3
SMILES:	O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c1ccc(C)cc1
InChi:	InChI=1S/C23H25NO3/c1-14-10-12-16(13-11-14)20-17-8-6-7-9-18(17)24-15(2)19(20)21(22(25)26)27-23(3,4)5/h6-13,21H,1-5H3,(H,25,26)/t21-/m0/s1
Definition date:	2021-12-20
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(2S)-tert-butoxy[2-methyl-4-(4-methylphenyl)quinolin-3-yl]acetic acid

GEI

GEI
Name:	(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid
Formula:	C34 H43 F N2 O4
SMILES:	Fc1ccc(cc1)CCOc1ccc(cc1)c1c(c(c(C)nc1C)C(OC(C)(C)C)C(=O)O)N1CCC(C)(C)CC1
InChi:	InChI=1S/C34H43FN2O4/c1-22-28(25-10-14-27(15-11-25)40-21-16-24-8-12-26(35)13-9-24)30(37-19-17-34(6,7)18-20-37)29(23(2)36-22)31(32(38)39)41-33(3,4)5/h8-15,31H,16-21H2,1-7H3,(H,38,39)/t31-/m0/s1
Definition date:	2021-12-20
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(2S)-tert-butoxy[4-(4,4-dimethylpiperidin-1-yl)-5-{4-[2-(4-fluorophenyl)ethoxy]phenyl}-2,6-dimethylpyridin-3-yl]acetic acid

5IK

5IK
Name:	4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one
Formula:	C26 H25 N O4
SMILES:	CN(Cc1ccccc1)Cc2ccc(COc3ccc4C(=CC(=O)Oc4c3)CO)cc2
InChi:	InChI=1S/C26H25NO4/c1-27(15-19-5-3-2-4-6-19)16-20-7-9-21(10-8-20)18-30-23-11-12-24-22(17-28)13-26(29)31-25(24)14-23/h2-14,28H,15-18H2,1H3
Definition date:	2021-07-12
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	4-(hydroxymethyl)-7-[[4-[[methyl-(phenylmethyl)amino]methyl]phenyl]methoxy]chromen-2-one

1L3

1L3
Name:	Menaquinone-4
Formula:	C31 H40 O2
SMILES:	CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O
InChi:	InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+
Synonyms:	vitamin K2
Definition date:	2021-07-02
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	2-methyl-3-[(2~{E},6~{E},10~{E})-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene-1,4-dione

I0O

I0O
Name:	4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose
Formula:	C50 H84 N O7 P
SMILES:	OP(=O)(OC1OCC(N)C(O)C1O)OCC=C(/C)CCC=C(/C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)C
InChi:	InChI=1S/C50H84NO7P/c1-38(2)19-11-20-39(3)21-12-22-40(4)23-13-24-41(5)25-14-26-42(6)27-15-28-43(7)29-16-30-44(8)31-17-32-45(9)33-18-34-46(10)35-36-57-59(54,55)58-50-49(53)48(52)47(51)37-56-50/h19,21,23,25,27,29,31,33,35,47-50,52-53H,11-18,20,22,24,26,28,30,32,34,36-37,51H2,1-10H3,(H,54,55)/b39-21+,40-23+,41-25+,42-27-,43-29-,44-31-,45-33+,46-35+/t47-,48-,49+,50-/m0/s1
Definition date:	2022-01-04
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	4-amino-4-deoxy-1-O-[(S)-hydroxy{[(2E,6E,10Z,14Z,18Z,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl]oxy}phosphoryl]-alpha-L-arabinopyranose

I1T

I1T
Name:	(1S,3R,4S)-3-formyl-4-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]cyclopentane-1-carboxylic acid
Formula:	C15 H21 N2 O8 P
SMILES:	O=P(O)(O)OCc1c[nH+]c(C)c([O-])c1C[NH2+]C1CC(CC1C=O)C([O-])=O
InChi:	InChI=1S/C15H21N2O8P/c1-8-14(19)12(11(4-16-8)7-25-26(22,23)24)5-17-13-3-9(15(20)21)2-10(13)6-18/h4,6,9-10,13,17,19H,2-3,5,7H2,1H3,(H,20,21)(H2,22,23,24)/t9-,10-,13-/m0/s1
Definition date:	2022-01-06
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(1S,3R,4S)-3-formyl-4-[({2-methyl-3-oxido-5-[(phosphonooxy)methyl]pyridin-1-ium-4-yl}methyl)azaniumyl]cyclopentane-1-carboxylate

I2V

I2V
Name:	(1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid
Formula:	C7 H12 F N O2
SMILES:	FCC1CC(CC1N)C(=O)O
InChi:	InChI=1S/C7H12FNO2/c8-3-5-1-4(7(10)11)2-6(5)9/h4-6H,1-3,9H2,(H,10,11)/t4-,5+,6-/m0/s1
Definition date:	2022-01-07
Last modified:	2022-04-01
Release date:	2022-04-06
Identifier:	(1S,3S,4S)-3-amino-4-(fluoromethyl)cyclopentane-1-carboxylic acid

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