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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C51H31N3O/c1-4-19-39-32(12-1)15-10-23-41(39)36-17-9-18-37(28-36)49-52-50(45-24-11-16-33-13-2-5-20-40(33)45)54-51(53-49)46-30-38(29-35-14-3-6-21-42(35)46)34-26-27-44-43-22-7-8-25-47(43)55-48(44)31-34/h1-31H
LUCGLWUKEXFYHV-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC2=C(C=CC=C2)C(=C1)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC(=CC=C1)C1=CC=CC2=C1C=CC=C2
C51H31N3O
O1C2=CC=CC=C2C2=CC=C(C=C12)C1=CC2=C(C=CC=C2)C(=C1)C1=NC(=NC(=N1)C1=CC=CC2=C1C=CC=C2)C1=CC(=CC=C1)C1=CC=CC2=C1C=CC=C2
null
2-(naphthalen-1-yl)-4-[3-(naphthalen-1-yl)phenyl]-6-(3-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}naphthalen-1-yl)-1,3,5-triazine
null
null
null
InChI=1S/C16H23ClN4O6S2/c1-6-7-12-15(22)20(16(23)19(12)10(2)3)13-9-8-11(17)14(18-13)21(28(4,24)25)29(5,26)27/h8-10,12H,6-7H2,1-5H3
LUCHHGFDSYGWHF-UHFFFAOYSA-N
CCCC1N(C(C)C)C(=O)N(C1=O)C1=CC=C(Cl)C(=N1)N([S](C)(=O)=O)[S](C)(=O)=O
C16H23ClN4O6S2
null
null
N-{3-chloro-6-[2,5-dioxo-3-(propan-2-yl)-4-propylimidazolidin-1-yl]pyridin-2-yl}-N-methanesulfonylmethanesulfonamide
null
null
null
InChI=1S/C16H16N2S/c1-10(2)16-12(7-8-15(17)18-16)13-9-19-14-6-4-3-5-11(13)14/h3-10H,1-2H3,(H2,17,18)
LUCILCAIMWSXHL-UHFFFAOYSA-N
CC(C)C1=C(C=CC(=N1)N)C2=CSC3=CC=CC=C32
C16H16N2S
CC(C)C1=C(C=CC(=N1)N)C2=CSC3=CC=CC=C32
5-(1-benzothiophen-3-yl)-6-propan-2-ylpyridin-2-amine
5-(1-benzothiophen-3-yl)-6-(propan-2-yl)pyridin-2-amine
null
null
null
InChI=1S/C17H13Cl3N2O3/c1-17(2)15(24)14(13(23)7-25-17)10-3-9(11(18)4-12(10)19)8-5-21-16(20)22-6-8/h3-6,24H,7H2,1-2H3
LUCISFWBLTYIGT-UHFFFAOYSA-N
CC1(C)OCC(=O)C(=C1O)C1=CC(=C(Cl)C=C1Cl)C1=CN=C(Cl)N=C1
C17H13Cl3N2O3
null
null
4-[2,4-dichloro-5-(2-chloropyrimidin-5-yl)phenyl]-5-hydroxy-6,6-dimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C21H18F3N5O3S/c1-2-33(31,32)20-18(27-17-9-16(12-4-3-5-12)26-10-28(17)20)29-11-25-15-7-6-13(21(22,23)24)8-14(15)19(29)30/h6-12H,2-5H2,1H3
LUCIXHNZLUKDNU-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C1CCC1)N1C=NC2=CC=C(C=C2C1=O)C(F)(F)F
C21H18F3N5O3S
null
null
3-[7-cyclobutyl-3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-6-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C21H17ClF3N5O2S2/c1-3-17-19(26-10-33-17)11-7-13(22)16(8-14(11)23)32-9-12-15(30-21(31)29(2)27-28-30)5-4-6-18(12)34-20(24)25/h4-8,10,20H,3,9H2,1-2H3
LUCJVTWELVSYCW-UHFFFAOYSA-N
CCC1=C(N=CS1)C1=CC(Cl)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1F
C21H17ClF3N5O2S2
null
null
1-(2-{[2-chloro-4-(5-ethyl-1,3-thiazol-4-yl)-5-fluorophenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H21ClN2O4/c1-13-8-14(11-23-20(13)21)17(10-22)16(9-19(24)27-12-25-2)15-6-4-5-7-18(15)26-3/h4-8,11,16-17H,9,12H2,1-3H3/t16-,17-/m1/s1
LUCNPHTXACXKAV-IAGOWNOFSA-N
COCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(Cl)C(C)=C1)C1=C(OC)C=CC=C1
C20H21ClN2O4
null
null
methoxymethyl (3S,4S)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(2-methoxyphenyl)butanoate
null
null
null
InChI=1S/C17H17ClN4O2/c18-14-6-4-13(5-7-14)15-17(23,10-22-12-19-11-20-22)16(24-21-15)8-2-1-3-9-16/h2,4-8,11-12,23H,1,3,9-10H2
LUCPADLIAKCOOQ-UHFFFAOYSA-N
OC1(CN2C=NC=N2)C(=NOC11CCCC=C1)C1=CC=C(Cl)C=C1
C17H17ClN4O2
null
null
3-(4-chlorophenyl)-4-[(1H-1,2,4-triazol-1-yl)methyl]-1-oxa-2-azaspiro[4.5]deca-2,6-dien-4-ol
null
null
null
InChI=1S/C22H19F3N6O3S/c1-2-10-28-35(32,33)18-7-8-20(34-16-4-3-11-26-14-16)29-21(18)17-6-5-15(13-27-17)31-12-9-19(30-31)22(23,24)25/h3-9,11-14,28H,2,10H2,1H3
LUCRNUMCNGHKSQ-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C(OC2=CN=CC=C2)C=C1)C1=CC=C(C=N1)N1C=CC(=N1)C(F)(F)F
C22H19F3N6O3S
null
null
N-propyl-6-(pyridin-3-yloxy)-5'-[3-(trifluoromethyl)-1H-pyrazol-1-yl]-[2,2'-bipyridine]-3-sulfonamide
null
null
null
InChI=1S/C16H26N2O5S/c1-6-9-11-14(16(19)18(7-2)8-3)13(24(17,20)21)10-12(22-4)15(11)23-5/h10H,6-9H2,1-5H3,(H2,17,20,21)
LUCRVVIMQBWPQC-UHFFFAOYSA-N
CCCC1=C(C(=O)N(CC)CC)C(=CC(OC)=C1OC)[S](N)(=O)=O
C16H26N2O5S
CCCC1=C(C(=CC(=C1C(=O)N(CC)CC)S(=O)(=O)N)OC)OC
N,N-diethyl-3,4-dimethoxy-2-propyl-6-sulfamoylbenzamide
N,N-diethyl-3,4-dimethoxy-2-propyl-6-sulfamoylbenzamide
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0002811","CHEMONTID:0004233","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0001664","CHEMONTID:0003137","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"de":1,"ep":5,"us":2}
null
InChI=1S/C19H14ClF3N6O2/c1-10-6-31-18(25-10)16-14-5-28-15(7-30-8-19(21,22)23)26-27-17(28)12-4-11(20)2-3-13(12)29(14)9-24-16/h2-4,6,9H,5,7-8H2,1H3
LUCUTGYREZXSBP-UHFFFAOYSA-N
CC1=COC(=N1)C2=C3CN4C(=NN=C4C5=C(N3C=N2)C=CC(=C5)Cl)COCC(F)(F)F
C19H14ClF3N6O2
CC1=COC(=N1)C2=C3CN4C(=NN=C4C5=C(N3C=N2)C=CC(=C5)Cl)COCC(F)(F)F
2-[15-chloro-9-(2,2,2-trifluoroethoxymethyl)-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl]-4-methyl-1,3-oxazole
15-chloro-5-(4-methyl-1,3-oxazol-2-yl)-9-[(2,2,2-trifluoroethoxy)methyl]-2,4,8,10,11-pentaazatetracyclo[11.4.0.0²,⁶.0⁸,¹²]heptadeca-1(17),3,5,9,11,13,15-heptaene
null
null
null
InChI=1S/C16H21BrN2O4/c1-16(2,3)22-15(20)18-9-12-8-11(19-23-12)10-21-14-7-5-4-6-13(14)17/h4-7,12H,8-10H2,1-3H3,(H,18,20)
LUCVFGVHOOIHFO-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC1CC(COC2=C(Br)C=CC=C2)=NO1
C16H21BrN2O4
CC(C)(C)OC(=O)NCC1CC(=NO1)COC2=CC=CC=C2Br
tert-butyl N-[[3-[(2-bromophenoxy)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
tert-butyl N-({3-[(2-bromophenoxy)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)carbamate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0002211","CHEMONTID:0001162","CHEMONTID:0001010","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002341","...
{"wo":1}
null
InChI=1S/C18H16F3NO3S2/c1-12-4-7-15(8-5-12)27(23,24)25-17(2,18(19,20)21)14-6-9-16(26-3)13(10-14)11-22/h4-10H,1-3H3
LUCWXPJFFJNPJX-UHFFFAOYSA-N
CSC1=C(C=C(C=C1)C(C)(O[S](=O)(=O)C1=CC=C(C)C=C1)C(F)(F)F)C#N
C18H16F3NO3S2
CSC1=C(C=C(C=C1)C(C)(OS(=O)(=O)C1=CC=C(C)C=C1)C(F)(F)F)C#N
[2-(3-cyano-4-methylsulfanylphenyl)-1,1,1-trifluoropropan-2-yl] 4-methylbenzenesulfonate
2-[3-cyano-4-(methylsulfanyl)phenyl]-1,1,1-trifluoropropan-2-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C29H38ClNO2S2/c1-29(2,3)33-24-15-8-14-23(21-24)31-27(35-19-10-13-22-11-6-5-7-12-22)18-20-34-26-17-9-16-25(32-4)28(26)30/h8-9,14-18,20-22H,5-7,10-13,19H2,1-4H3/b20-18+,31-27?
LUCXVIZGHGAKDB-OUXNGNASSA-N
COC1=CC=CC(S\C=C\C(SCCCC2CCCCC2)=NC2=CC(OC(C)(C)C)=CC=C2)=C1Cl
C29H38ClNO2S2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(2-chloro-3-methoxyphenyl)sulfanyl]-1-[(3-cyclohexylpropyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C17H13ClFN3O/c1-9-6-7-11(8-20-9)14-10(2)21-22-17(23)15(14)12-4-3-5-13(18)16(12)19/h3-8H,1-2H3,(H,22,23)
LUCYCQMOAJXQHU-UHFFFAOYSA-N
CC1=NC=C(C=C1)C1=C(C(=O)NN=C1C)C1=C(F)C(Cl)=CC=C1
C17H13ClFN3O
null
null
4-(3-chloro-2-fluorophenyl)-6-methyl-5-(6-methylpyridin-3-yl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C38H63N15O14/c1-19(55)30(37(66)67)53-36(65)26(17-54)52-35(64)25(13-29(58)59)51-34(63)24(12-20-14-42-18-47-20)50-33(62)23(8-5-11-44-38(40)41)49-32(61)22(6-2-3-9-39)48-28(57)16-45-27(56)15-46-31(60)21-7-4-10-43-21/h14,18-19,21-26,30,43,54-55H,2-13,15-17,39H2,1H3,(H,42,47)(H,45,56)(H,46,60)(H,48,57)(H,49,61)(H,50...
LUCYERUFYNZABH-WSBNZQKYSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1)C(O)=O
C38H63N15O14
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[2-(2-{[(2S)-pyrrolidin-2-yl]formamido}acetamido)acetamido]hexanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C8H13N2O3/c1-7(2)5(9-12)6(11)8(3,4)10(7)13/h12H,1-4H3/b9-5+
LUDADRDTFGGHIF-WEVVVXLNSA-N
CC1(C)N([O])C(C)(C)\C(=N\O)C1=O
C8H13N2O3
CC1(C)N([O])C(C)(C)C(=NO)C1=O
null
[(3Z)-3-(hydroxyimino)-2,2,5,5-tetramethyl-4-oxopyrrolidin-1-yl]oxidanyl
null
null
null
InChI=1S/C18H22ClF2N5O5/c1-23(17(28)30-4)7-8-24(2)18(29)31-12-5-6-13(19)11(9-12)10-26-15(14(20)21)22-25(3)16(26)27/h5-6,9,14H,7-8,10H2,1-4H3
LUDDRTPUSDCFPT-UHFFFAOYSA-N
COC(=O)N(C)CCN(C)C(=O)OC1=CC=C(Cl)C(CN2C(=O)N(C)N=C2C(F)F)=C1
C18H22ClF2N5O5
null
null
methyl N-(2-{[(4-chloro-3-{[3-(difluoromethyl)-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]methyl}phenoxy)carbonyl](methyl)amino}ethyl)-N-methylcarbamate
null
null
null
InChI=1S/C23H21ClF6N6OS/c1-4-15(9-31)35(5-2)21(37)16-8-13(6-7-17(16)24)14-10-32-36(11-14)20-18(23(28,29)30)19(33-34(20)3)38-12-22(25,26)27/h6-8,10-11,15H,4-5,12H2,1-3H3
LUDFXQHBVRVUSL-UHFFFAOYSA-N
CCC(C#N)N(CC)C(=O)C1=C(Cl)C=CC(=C1)C1=CN(N=C1)C1=C(C(SCC(F)(F)F)=NN1C)C(F)(F)F
C23H21ClF6N6OS
null
null
2-chloro-N-(1-cyanopropyl)-N-ethyl-5-{2'-methyl-5'-[(2,2,2-trifluoroethyl)sulfanyl]-4'-(trifluoromethyl)-2'H-[1,3'-bipyrazol]-4-yl}benzamide
null
null
null
InChI=1S/C23H25N3O7/c1-13-8-15(9-14(2)21(13)30)22(31)24-16-10-25(19(27)12-33-3)17-6-4-5-7-18(17)26(23(16)32)11-20(28)29/h4-9,16,30H,10-12H2,1-3H3,(H,24,31)(H,28,29)/t16-/m0/s1
LUDNNHNEYOMLRD-INIZCTEOSA-N
CC1=CC(=CC(=C1O)C)C(=O)N[C@H]2CN(C3=CC=CC=C3N(C2=O)CC(=O)O)C(=O)COC
C23H25N3O7
CC1=CC(=CC(=C1O)C)C(=O)NC2CN(C3=CC=CC=C3N(C2=O)CC(=O)O)C(=O)COC
2-[(3S)-3-[(4-hydroxy-3,5-dimethylbenzoyl)amino]-1-(2-methoxyacetyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl]acetic acid
2-[(3S)-3-(4-hydroxy-3,5-dimethylbenzamido)-5-(2-methoxyacetyl)-2-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl]acetic acid
{"alternativeParents":["CHEMONTID:0000295","CHEMONTID:0000178","CHEMONTID:0004209","CHEMONTID:0001274","CHEMONTID:0000321","CHEMONTID:0001336","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:000415...
{"ep":2,"us":6}
null
InChI=1S/C20H38N2O4Si/c1-9-13(10-2)25-18-16(21-12(3)23)15-11-14(19(24)22-15)17(18)26-27(7,8)20(4,5)6/h13-18H,9-11H2,1-8H3,(H,21,23)(H,22,24)/t14-,15+,16+,17-,18+/m1/s1
LUDQTRCULLLEDJ-ICUGJSFKSA-N
[H][C@]12C[C@]([H])([C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](OC(CC)CC)[C@H]1NC(C)=O)C(=O)N2
C20H38N2O4Si
null
null
N-[(1R,2R,3S,4S,5S)-2-[(tert-butyldimethylsilyl)oxy]-7-oxo-3-(pentan-3-yloxy)-6-azabicyclo[3.2.1]octan-4-yl]acetamide
null
null
null
InChI=1S/C41H59N13O9S2/c1-23(48-34(57)27(49-24(2)55)15-9-17-46-40(42)43)33(56)53-31-21-64-65-22-32(39(62)63)54-37(60)30(20-26-13-7-4-8-14-26)52-36(59)29(19-25-11-5-3-6-12-25)51-35(58)28(50-38(31)61)16-10-18-47-41(44)45/h3-8,11-14,23,27-32H,9-10,15-22H2,1-2H3,(H,48,57)(H,49,55)(H,50,61)(H,51,58)(H,52,59)(H,53,56)(H,54,6...
LUDUMCCMFRYVOR-HVEPFCGMSA-N
C[C@@H](C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCCN=C(N)N)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C
C41H59N13O9S2
CC(C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCCN=C(N)N)CC2=CC=CC=C2)CC3=CC=CC=C3)C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C
(4R,7S,10S,13S,16R)-16-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-7,10-dibenzyl-13-[3-(diaminomethylideneamino)propyl]-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxylic acid
(4R,7S,10S,13S,16R)-7,10-dibenzyl-16-[(2S)-2-[(2S)-5-[(diaminomethylidene)amino]-2-acetamidopentanamido]propanamido]-13-{3-[(diaminomethylidene)amino]propyl}-6,9,12,15-tetraoxo-1,2-dithia-5,8,11,14-tetraazacycloheptadecane-4-carboxylic acid
null
null
null
InChI=1S/C16H21NO/c1-14(15-7-3-2-4-8-15)11-12-17(13-18)16-9-5-6-10-16/h2-4,7-8,13,16H,1,5-6,9-12H2
LUDWWHIFSZMGDJ-UHFFFAOYSA-N
C=C(CCN(C=O)C1CCCC1)C1=CC=CC=C1
C16H21NO
C=C(CCN(C=O)C1CCCC1)C1=CC=CC=C1
null
N-cyclopentyl-N-(3-phenylbut-3-en-1-yl)formamide
null
null
null
InChI=1S/C19H13N3O4/c1-11-10-16(24)22(19(11)25)13-8-6-12(7-9-13)17-20-21-18(26-17)14-4-2-3-5-15(14)23/h2-9,23H,1,10H2
LUDXHEZTRJAHDO-UHFFFAOYSA-N
OC1=C(C=CC=C1)C1=NN=C(O1)C1=CC=C(C=C1)N1C(=O)CC(=C)C1=O
C19H13N3O4
null
null
1-{4-[5-(2-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl}-3-methylidenepyrrolidine-2,5-dione
null
null
null
InChI=1S/C15H22O5/c1-11-6-4-8-15(19-11)9-5-7-12(20-15)10-14(2,17)13(16)18-3/h6-7,17H,4-5,8-10H2,1-3H3
LUEBCBVPZVKJBI-UHFFFAOYSA-N
COC(=O)C(C)(O)CC1=CCCC2(CCC=C(C)O2)O1
C15H22O5
null
null
methyl 2-hydroxy-2-methyl-3-{8-methyl-1,7-dioxaspiro[5.5]undeca-2,8-dien-2-yl}propanoate
null
null
null
InChI=1S/C16H20N2/c1-2-16(14-10-6-7-11-15(14)17)18-12-13-8-4-3-5-9-13/h3-11,16,18H,2,12,17H2,1H3
LUEFBXRNXXBTPY-UHFFFAOYSA-N
CCC(C1=CC=CC=C1N)NCC2=CC=CC=C2
C16H20N2
CCC(C1=CC=CC=C1N)NCC2=CC=CC=C2
2-[1-(benzylamino)propyl]aniline
2-[1-(benzylamino)propyl]aniline
null
null
null
InChI=1S/C19H22N6O2S/c1-14(17-6-5-15-4-3-7-20-18(15)23-17)24-8-10-25(11-9-24)19-21-12-16(13-22-19)28(2,26)27/h3-7,12-14H,8-11H2,1-2H3
LUEFLVFULZUHSI-UHFFFAOYSA-N
CC(N1CCN(CC1)C1=NC=C(C=N1)[S](C)(=O)=O)C1=NC2=C(C=CC=N2)C=C1
C19H22N6O2S
CC(N1CCN(CC1)C1=NC=C(C=N1)S(C)(=O)=O)C1=NC2=C(C=CC=N2)C=C1
2-[1-[4-(5-methylsulfonylpyrimidin-2-yl)piperazin-1-yl]ethyl]-1,8-naphthyridine
2-{1-[4-(5-methanesulfonylpyrimidin-2-yl)piperazin-1-yl]ethyl}-1,8-naphthyridine
null
null
null
InChI=1S/C21H18ClF3N2O4/c1-20(2)7-14(28)16(15(29)8-20)17(30)13-9-26-18(11-3-5-12(22)6-4-11)27(19(13)31)10-21(23,24)25/h3-6,9,28H,7-8,10H2,1-2H3
LUEJAZBNHLGVRA-UHFFFAOYSA-N
CC1(C)CC(O)=C(C(=O)C2=CN=C(N(CC(F)(F)F)C2=O)C2=CC=C(Cl)C=C2)C(=O)C1
C21H18ClF3N2O4
null
null
2-(4-chlorophenyl)-5-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-3-(2,2,2-trifluoroethyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C65H51Cl2N7O18/c66-39-14-28-6-12-45(39)91-48-21-33-22-49(58(48)81)92-46-13-9-31(19-40(46)67)57(80)56-64(87)73-55(65(88)89-26-27-4-2-1-3-5-27)38-24-35(76)25-44(79)50(38)37-18-30(8-10-42(37)77)52(61(84)74-56)71-63(86)54(33)72-62(85)53-32-16-34(75)23-36(17-32)90-47-20-29(7-11-43(47)78)51(68)60(83)69-41(15-28)59(8...
LUEQYQGSQJLANW-UHFFFAOYSA-N
NC1C2=CC(OC3=CC(=CC(O)=C3)C3NC(=O)C(CC4=CC=C(OC5=CC6=CC(OC7=CC=C(C=C7Cl)C(O)C7NC(=O)C(NC(=O)C6NC3=O)C3=CC=C(O)C(=C3)C3=C(O)C=C(O)C=C3C(NC7=O)C(=O)OCC3=CC=CC=C3)=C5O)C(Cl)=C4)NC1=O)=C(O)C=C2
C65H51Cl2N7O18
NC1C2=CC(OC3=CC(=CC(O)=C3)C3NC(=O)C(CC4=CC=C(OC5=CC6=CC(OC7=CC=C(C=C7Cl)C(O)C7NC(=O)C(NC(=O)C6NC3=O)C3=CC=C(O)C(=C3)C3=C(O)C=C(O)C=C3C(NC7=O)C(=O)OCC3=CC=CC=C3)=C5O)C(Cl)=C4)NC1=O)=C(O)C=C2
null
benzyl 22-amino-63,65-dichloro-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexaazaundecacyclo[38.14.2.2³,⁶.2¹⁴,¹⁷.2¹⁹,³⁴.1⁸,¹².1²³,²⁷.1²⁹,³³.1⁴¹,⁴⁵.0¹⁰,³⁷.0⁴⁶,⁵¹]hexahexaconta-3,5,8(64),9,11,14,16,23(61),24,26,29(60),30,32,41,43,45(57),46,48,50,62,65-henicosaene-52-carbox...
null
null
null
InChI=1S/C16H16BrF4N3O2S/c1-2-7-24(8-3-6-17)15(27)25-12-9-10(4-5-11(12)18)13-22-14(26-23-13)16(19,20)21/h4-5,9H,2-3,6-8H2,1H3
LUESJSGJCNYJNE-UHFFFAOYSA-N
CCCN(CCCBr)C(=S)OC1=C(F)C=CC(=C1)C1=NOC(=N1)C(F)(F)F
C16H16BrF4N3O2S
null
null
N-(3-bromopropyl)-1-{2-fluoro-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenoxy}-N-propylmethanethioamide
null
null
null
InChI=1S/C15H6F6N4O2/c16-8-4-24-14(25-5-8)26-13-11(18)9(17)6-23-12(13)7-1-2-10(22-3-7)27-15(19,20)21/h1-6H
LUEVGVWKPSTQDS-UHFFFAOYSA-N
FC1=CN=C(OC2=C(N=CC(F)=C2F)C2=CN=C(OC(F)(F)F)C=C2)N=C1
C15H6F6N4O2
null
null
4,5-difluoro-3-[(5-fluoropyrimidin-2-yl)oxy]-6'-(trifluoromethoxy)-2,3'-bipyridine
null
null
null
InChI=1S/C22H42O4Si/c1-9-11-19-12-13-20(22(23)24-10-2)21(26-19)14-15-25-27(16(3)4,17(5)6)18(7)8/h9,16-21H,1,10-15H2,2-8H3/t19-,20-,21+/m1/s1
LUEWGSTTWUBVPF-MRZQWFAESA-N
CCOC(=O)[C@@H]1CC[C@@H](CC=C)O[C@H]1CCO[Si](C(C)C)(C(C)C)C(C)C
C22H42O4Si
CCOC(=O)C1CCC(CC=C)OC1CCO[Si](C(C)C)(C(C)C)C(C)C
null
ethyl (2S,3R,6S)-6-(prop-2-en-1-yl)-2-(2-{[tris(propan-2-yl)silyl]oxy}ethyl)oxane-3-carboxylate
null
null
null
InChI=1S/C19H17NO4S/c1-15-6-8-18(9-7-15)25(23,24)20-13-19(22,14-20)11-10-16-4-2-3-5-17(16)12-21/h2-9,12,22H,13-14H2,1H3
LUEYXSJDMCCRHS-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1CC(O)(C1)C#CC1=C(C=O)C=CC=C1
C19H17NO4S
null
null
2-{2-[3-hydroxy-1-(4-methylbenzenesulfonyl)azetidin-3-yl]ethynyl}benzaldehyde
null
null
null
InChI=1S/C13H13F4NO4/c1-2-22-11(20)9(18-12(21)13(15,16)17)5-7-3-4-8(14)10(19)6-7/h3-4,6,9,19H,2,5H2,1H3,(H,18,21)/t9-/m0/s1/i14-1
LUEZKXJAKRWQQK-ASQYAOKESA-N
CCOC(=O)[C@H](CC1=CC(O)=C([18F])C=C1)NC(=O)C(F)(F)F
C13H13F4NO4
null
null
ethyl (2S)-3-[4-(¹⁸F)fluoro-3-hydroxyphenyl]-2-(2,2,2-trifluoroacetamido)propanoate
null
null
null
InChI=1S/C29H31NO/c1-4-29(2,3)27(24-18-12-7-13-19-24)28(31)30-25(22-14-8-5-9-15-22)20-21-26(30)23-16-10-6-11-17-23/h4-19,25-27H,1,20-21H2,2-3H3/t25-,26-,27+/m1/s1
LUEZOYYMIZZFKN-PFBJBMPXSA-N
CC(C)(C=C)[C@H](C(=O)N1[C@H](CC[C@@H]1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C29H31NO
CC(C)(C=C)C(C(=O)N1C(CCC1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
(2S)-1-[(2R,5R)-2,5-diphenylpyrrolidin-1-yl]-3,3-dimethyl-2-phenylpent-4-en-1-one
null
null
null
InChI=1S/C17H13F5N2O/c18-12-3-1-10(14(19)8-12)9-24-16-7-11(17(20,21)22)2-4-13(16)15(23-24)5-6-25/h1-4,7-8,25H,5-6,9H2
LUFAELKNLBGGOC-UHFFFAOYSA-N
C1=CC2=C(C=C1C(F)(F)F)N(N=C2CCO)CC3=C(C=C(C=C3)F)F
C17H13F5N2O
C1=CC2=C(C=C1C(F)(F)F)N(N=C2CCO)CC3=C(C=C(C=C3)F)F
2-[1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)indazol-3-yl]ethanol
2-{1-[(2,4-difluorophenyl)methyl]-6-(trifluoromethyl)-1H-indazol-3-yl}ethan-1-ol
{"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000080","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"ca":2,"wo":2}
null
InChI=1S/C38H68N12O15/c1-16(2)13-23(32(59)46-24(15-51)37(64)65)45-34(61)27(18(4)53)47-25(56)14-43-33(60)26(17(3)52)49-36(63)29(20(6)55)50-35(62)28(19(5)54)48-31(58)22(10-8-12-42-38(39)40)44-30(57)21-9-7-11-41-21/h16-24,26-29,41,51-55H,7-15H2,1-6H3,(H,43,60)(H,44,57)(H,45,61)(H,46,59)(H,47,56)(H,48,58)(H,49,63)(H,50,62)...
LUFDOXAVVMWRRO-DWZFPNNYSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O
C38H68N12O15
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S,3R)-2-[(2S,3R)-2-[(2S,3R)-2-[(2S)-5-carbamimidamido-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]-3-hydroxybutanamido]acetamido}-3-hydroxybutanamido]-4-methylpentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C12H13F3N4O4/c1-22-10(20)18-9(19-11(21)23-2)17-6-3-4-8(16)7(5-6)12(13,14)15/h3-5H,16H2,1-2H3,(H2,17,18,19,20,21)
LUFDSFFQQRREGH-UHFFFAOYSA-N
COC(=O)NC(NC(=O)OC)=NC1=CC(=C(N)C=C1)C(F)(F)F
C12H13F3N4O4
null
null
methyl N-({[4-amino-3-(trifluoromethyl)phenyl]imino}[(methoxycarbonyl)amino]methyl)carbamate
null
null
null
InChI=1S/C36H60N10O15/c1-15(2)25(42-29(53)19(37)13-47)34(58)45-10-6-8-22(45)32(56)41-21(14-48)31(55)43-26(17(4)49)33(57)39-16(3)28(52)40-20(12-24(38)51)30(54)44-27(18(5)50)35(59)46-11-7-9-23(46)36(60)61/h15-23,25-27,47-50H,6-14,37H2,1-5H3,(H2,38,51)(H,39,57)(H,40,52)(H,41,56)(H,42,53)(H,43,55)(H,44,54)(H,60,61)/t16-,17...
LUFFNDAQBUNCJM-GKVSUXDISA-N
CC(C)[C@H](NC(=O)[C@@H](N)CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(O)=O
C36H60N10O15
null
null
(2S)-1-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxypropanamido]-3-hydroxybutanamido]propanamido]-3-carbamoylpropanamido]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C27H31F2N5O3/c1-5-9-17-11-8-12-22(34-27(35)33(4)31-32-34)20(17)16-36-23-14-13-18(15-19(23)25(28)29)26-30-21(7-3)24(37-26)10-6-2/h8,11-15,25H,5-7,9-10,16H2,1-4H3
LUFKMZOLRVLHSZ-UHFFFAOYSA-N
CCCC1=C(CC)N=C(O1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2CCC)N2N=NN(C)C2=O)C=C1
C27H31F2N5O3
null
null
1-(2-{[2-(difluoromethyl)-4-(4-ethyl-5-propyl-1,3-oxazol-2-yl)phenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H41FN2O7/c1-4-6-25(7-5-2)39(28-16-22(3)8-11-27(28)37)33(40)20-38-19-26(23-9-12-29-31(17-23)44-15-14-43-29)34(36(41)42)35(38)24-10-13-30-32(18-24)46-21-45-30/h8-13,16-18,25-26,34-35H,4-7,14-15,19-21H2,1-3H3,(H,41,42)/t26-,34-,35+/m1/s1
LUFKPJIUNBIFIF-KHPVCELGSA-N
CCCC(CCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C2OCOC2=C1)C(O)=O)C1=CC=C2OCCOC2=C1)C1=C(F)C=CC(C)=C1
C36H41FN2O7
null
null
(2R,3R,4S)-2-(2H-1,3-benzodioxol-5-yl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(2-fluoro-5-methylphenyl)(heptan-4-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C30H43ClN4O3/c1-5-8-9-13-18-38-27-19-23(35(6-2)7-3)16-17-24(27)33-25-20-26(29(36)28(31)21(25)4)34-30(37)32-22-14-11-10-12-15-22/h16-17,19-20,22H,5-15,18H2,1-4H3,(H2,32,34,37)
LUFLQRYCIWHCBL-UHFFFAOYSA-N
CCCCCCOC1=C(C=CC(=C1)N(CC)CC)N=C1C=C(NC(=O)NC2CCCCC2)C(=O)C(Cl)=C1C
C30H43ClN4O3
null
null
3-(5-chloro-3-{[4-(diethylamino)-2-(hexyloxy)phenyl]imino}-4-methyl-6-oxocyclohexa-1,4-dien-1-yl)-1-cyclohexylurea
null
null
null
InChI=1S/C21H21F3O4/c1-10-19(11(2)25)13-8-17(27-3)18(28-4)9-14(13)20(10)12-5-6-16(26)15(7-12)21(22,23)24/h5-10,19-20,26H,1-4H3/t10-,19+,20-/m0/s1
LUFSFRUWYOOCRR-KAKXMVNSSA-N
COC1=C(OC)C=C2[C@@H]([C@@H](C)[C@H](C(C)=O)C2=C1)C1=CC(=C(O)C=C1)C(F)(F)F
C21H21F3O4
COC1=C(OC)C=C2C(C(C)C(C(C)=O)C2=C1)C1=CC(=C(O)C=C1)C(F)(F)F
null
1-[(1S,2R,3S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-5,6-dimethoxy-2-methyl-2,3-dihydro-1H-inden-1-yl]ethan-1-one
null
null
null
InChI=1S/C23H28N2O3/c1-15(2)19-7-5-6-8-20(19)24-22(26)14-23(27)25-16(3)9-10-17-13-18(28-4)11-12-21(17)25/h5-8,11-13,15-16H,9-10,14H2,1-4H3,(H,24,26)
LUFUJKHBLSRINJ-UHFFFAOYSA-N
CC1CCC2=C(N1C(=O)CC(=O)NC3=CC=CC=C3C(C)C)C=CC(=C2)OC
C23H28N2O3
CC1CCC2=C(N1C(=O)CC(=O)NC3=CC=CC=C3C(C)C)C=CC(=C2)OC
3-(6-methoxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(2-propan-2-ylphenyl)propanamide
3-(6-methoxy-2-methyl-1,2,3,4-tetrahydroquinolin-1-yl)-3-oxo-N-[2-(propan-2-yl)phenyl]propanamide
null
null
null
InChI=1S/C37H65N11O14/c1-8-16(3)27(47-32(56)21(38)10-12-24(39)51)35(59)43-19(6)31(55)44-22(11-13-25(40)52)33(57)48-28(17(4)9-2)36(60)45-23(15-49)34(58)42-18(5)30(54)41-14-26(53)46-29(20(7)50)37(61)62/h16-23,27-29,49-50H,8-15,38H2,1-7H3,(H2,39,51)(H2,40,52)(H,41,54)(H,42,58)(H,43,59)(H,44,55)(H,45,60)(H,46,53)(H,47,56)(...
LUFUWZDBUKYNCE-WXTXUFSKSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(O)=O
C37H65N11O14
null
null
(2S,3R)-2-{2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-methylpentanamido]propanamido]-4-carbamoylbutanamido]-3-methylpentanamido]-3-hydroxypropanamido]propanamido]acetamido}-3-hydroxybutanoic acid
null
null
null
InChI=1S/C30H31N7O4/c1-34(28(38)20-35-15-4-2-5-16-35)23-13-11-22(12-14-23)32-30(40)27-19-25(26-10-3-6-17-36(26)41)33-37(27)24-9-7-8-21(18-24)29(31)39/h3,6-14,17-19H,2,4-5,15-16,20H2,1H3,(H2,31,39)(H,32,40)
LUFVPKDLYFFYOG-UHFFFAOYSA-N
CN(C(=O)CN1CCCCC1)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC(=CC=C2)C(N)=O)C2=CC=CC=[N]2=O)C=C1
C30H31N7O4
CN(C(=O)CN1CCCCC1)C1=CC=C(NC(=O)C2=CC(=NN2C2=CC(=CC=C2)C(N)=O)C2=CC=CC=N2=O)C=C1
null
1-(3-carbamoylphenyl)-N-{4-[N-methyl-2-(piperidin-1-yl)acetamido]phenyl}-3-(1-oxo-1λ⁵-pyridin-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C34H33NO7/c1-5-40-30(37)28-21-34(24-18-12-13-19-25(24)35(31(34)38)32(39)42-33(2,3)4)29(23-16-10-7-11-17-23)27(41-28)20-26(36)22-14-8-6-9-15-22/h6-19,21,27,29H,5,20H2,1-4H3/t27-,29-,34+/m1/s1
LUFYDQSOOOXRDP-KUCNLHCJSA-N
CCOC(=O)C1=C[C@]2([C@@H]([C@@H](CC(=O)C3=CC=CC=C3)O1)C1=CC=CC=C1)C(=O)N(C(=O)OC(C)(C)C)C1=CC=CC=C21
C34H33NO7
null
null
1-tert-butyl 6'-ethyl (2'R,3S,3'S)-2-oxo-2'-(2-oxo-2-phenylethyl)-3'-phenyl-1,2,2',3'-tetrahydrospiro[indole-3,4'-pyran]-1,6'-dicarboxylate
null
null
null
InChI=1S/C28H30ClN5O7S/c1-19(2)8-7-9-20(3)12-23(35)40-25(24(36)39-15-21-10-5-4-6-11-21)41-28(37)34-18-38-17-33(27(34)32-16-30)14-22-13-31-26(29)42-22/h4-6,8,10-13,25H,7,9,14-15,17-18H2,1-3H3/b20-12?,32-27+
LUGAZEAMBHCRTJ-BJXGVEFLSA-N
CC(C)=CCCC(C)=CC(=O)OC(OC(=O)N1COCN(CC2=CN=C(Cl)S2)\C1=N/C#N)C(=O)OCC1=CC=CC=C1
C28H30ClN5O7S
null
null
2-(benzyloxy)-1-[(4E)-5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(cyanoimino)-1,3,5-oxadiazinane-3-carbonyloxy]-2-oxoethyl 3,7-dimethylocta-2,6-dienoate
null
null
null
InChI=1S/C18H20F4N4O2/c1-2-8-28-17(18(20,21)22)10-26(12-4-3-5-12)16(25-15(23)27)24-14-7-6-11(19)9-13(14)17/h2,6-7,9,12H,1,3-5,8,10H2,(H3,23,24,25,27)/t17-/m1/s1
LUGHNYPSFPAFNQ-QGZVFWFLSA-N
NC(=O)NC1=NC2=CC=C(F)C=C2[C@@](CN1C1CCC1)(OCC=C)C(F)(F)F
C18H20F4N4O2
NC(=O)NC1=NC2=CC=C(F)C=C2C(CN1C1CCC1)(OCC=C)C(F)(F)F
null
[(5S)-3-cyclobutyl-7-fluoro-5-(prop-2-en-1-yloxy)-5-(trifluoromethyl)-4,5-dihydro-3H-1,3-benzodiazepin-2-yl]urea
null
null
null
InChI=1S/C21H22F3N3O3S/c1-4-25-19(28)20(29)27(2)26-18(15-7-5-14(6-8-15)13-31(3)30)16-9-11-17(12-10-16)21(22,23)24/h5-12H,4,13H2,1-3H3,(H,25,28)/b26-18+
LUGYWNPTASITHS-NLRVBDNBSA-N
CCNC(=O)C(=O)N(C)\N=C(/C1=CC=C(C[S](C)=O)C=C1)C1=CC=C(C=C1)C(F)(F)F
C21H22F3N3O3S
null
null
N-ethyl-1-{N'-[(1Z)-[4-(methanesulfinylmethyl)phenyl][4-(trifluoromethyl)phenyl]methylidene]-N-methylhydrazinecarbonyl}formamide
null
null
null
InChI=1S/C55H41N7O6/c1-4-60-45-16-8-7-11-35(45)40-27-32(21-26-46(40)60)47(30-17-22-33(23-18-30)56-58-43-28-41-48-36(50(43)63)12-9-14-38(48)52(65)61(5-2)54(41)67)31-19-24-34(25-20-31)57-59-44-29-42-49-37(51(44)64)13-10-15-39(49)53(66)62(6-3)55(42)68/h7-29,47,63-64H,4-6H2,1-3H3
LUHADTSEAMYCRZ-UHFFFAOYSA-N
CCN1C2=CC=CC=C2C2=CC(=CC=C12)C(C1=CC=C(C=C1)N=NC1=C(O)C2=C3C(=CC=C2)C(=O)N(CC)C(=O)C3=C1)C1=CC=C(C=C1)N=NC1=C(O)C2=C3C(=CC=C2)C(=O)N(CC)C(=O)C3=C1
C55H41N7O6
null
null
3-ethyl-7-[2-(4-{[4-(2-{3-ethyl-8-hydroxy-2,4-dioxo-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaen-7-yl}diazen-1-yl)phenyl](9-ethyl-9H-carbazol-3-yl)methyl}phenyl)diazen-1-yl]-8-hydroxy-3-azatricyclo[7.3.1.0⁵,¹³]trideca-1(12),5,7,9(13),10-pentaene-2,4-dione
null
null
null
InChI=1S/C20H20F2N2O2/c1-12(2)26-19(25)9-17(14-5-4-6-16(21)8-14)18(10-23)15-7-13(3)20(22)24-11-15/h4-8,11-12,17-18H,9H2,1-3H3/t17-,18-/m0/s1
LUHBSIOLDPIADN-ROUUACIJSA-N
CC(C)OC(=O)C[C@H]([C@@H](C#N)C1=CN=C(F)C(C)=C1)C1=CC(F)=CC=C1
C20H20F2N2O2
null
null
propan-2-yl (3R,4R)-4-cyano-4-(6-fluoro-5-methylpyridin-3-yl)-3-(3-fluorophenyl)butanoate
null
null
null
InChI=1S/C32H30Cl2F6N4O6S2/c1-15-11-16(12-15)21-23(44(43-24(21)52-41)22-19(33)13-18(14-20(22)34)31(35,36)37)42-28(47)50-26(25(45)51-29(2,3)4)49-27(46)30(48-5,32(38,39)40)17-9-7-6-8-10-17/h6-10,13-14,16,26H,1,11-12,41H2,2-5H3,(H,42,47)
LUHDTICPHRSHNK-UHFFFAOYSA-N
COC(C(=O)OC(OC(=O)NC1=C(C2CC(=C)C2)C(SN)=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(=O)SC(C)(C)C)(C1=CC=CC=C1)C(F)(F)F
C32H30Cl2F6N4O6S2
null
null
1-({[3-(aminosulfanyl)-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(3-methylidenecyclobutyl)-1H-pyrazol-5-yl]carbamoyl}oxy)-2-(tert-butylsulfanyl)-2-oxoethyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C52H81N13O11/c1-7-31(6)43(63-44(67)34(54)17-11-12-20-53)49(72)61-38(26-41(55)66)51(74)64-21-13-18-39(64)47(70)58-35(24-32-15-9-8-10-16-32)46(69)62-42(30(4)5)48(71)59-36(25-33-27-56-28-57-33)45(68)60-37(23-29(2)3)50(73)65-22-14-19-40(65)52(75)76/h8-10,15-16,27-31,34-40,42-43H,7,11-14,17-26,53-54H2,1-6H3,(H2,55,...
LUHGTVPCQOLVSA-WTBZCASQSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(O)=O
C52H81N13O11
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-3-carbamoyl-2-[(2S,3S)-2-[(2S)-2,6-diaminohexanamido]-3-methylpentanamido]propanoyl]pyrrolidin-2-yl]formamido}-3-phenylpropanamido]-3-methylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C27H31N3O7/c1-5-35-21(17-8-6-7-9-19(17)34-4)15-29-24-23(25(31)36-27(2,3)26(32)33)22(16-10-11-16)18(14-28-24)20-12-13-30-37-20/h6-9,12-14,16,21H,5,10-11,15H2,1-4H3,(H,28,29)(H,32,33)
LUHHWCACZLJVRQ-UHFFFAOYSA-N
CCOC(CNC1=C(C(=O)OC(C)(C)C(O)=O)C(C2CC2)=C(C=N1)C1=CC=NO1)C1=C(OC)C=CC=C1
C27H31N3O7
CCOC(CNC1=C(C(=O)OC(C)(C)C(O)=O)C(C2CC2)=C(C=N1)C1=CC=NO1)C1=C(OC)C=CC=C1
null
2-(4-cyclopropyl-2-{[2-ethoxy-2-(2-methoxyphenyl)ethyl]amino}-5-(1,2-oxazol-5-yl)pyridine-3-carbonyloxy)-2-methylpropanoic acid
null
null
null
InChI=1S/C22H19NO3/c24-19-11-10-15(12-20(19)25)14-23-18-13-22(16-6-2-1-3-7-16)26-21-9-5-4-8-17(18)21/h1-12,14,18,22,24-25H,13H2
LUHNDANVMGVXQC-UHFFFAOYSA-N
OC1=C(O)C=C(C=NC2CC(OC3=CC=CC=C23)C2=CC=CC=C2)C=C1
C22H19NO3
null
null
4-{[(2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl)imino]methyl}benzene-1,2-diol
null
null
null
InChI=1S/C19H26N2O5S/c1-13-6-7-16(26-19(27)21(3)9-8-17(22)20-2)11-14(13)10-15(12-24-4)18(23)25-5/h6-7,11-12H,8-10H2,1-5H3,(H,20,22)
LUHQDKJAAPCCLP-UHFFFAOYSA-N
CNC(=O)CCN(C)C(=S)OC1=CC=C(C)C(CC(=COC)C(=O)OC)=C1
C19H26N2O5S
null
null
methyl 3-methoxy-2-{[2-methyl-5-({methyl[2-(methylcarbamoyl)ethyl]carbamothioyl}oxy)phenyl]methyl}prop-2-enoate
null
null
null
InChI=1S/C31H34N10O2/c1-18(2)40(19(3)4)16-21-8-5-6-11-24(21)25-13-12-22(15-34-25)36-30(43)27-26(28(32)42)35-17-41(27)23-10-7-9-20(14-23)29-37-31(33)39-38-29/h5-15,17-19H,16H2,1-4H3,(H2,32,42)(H,36,43)(H3,33,37,38,39)
LUHRRRBRULGPTO-UHFFFAOYSA-N
CC(C)N(CC1=C(C=CC=C1)C1=NC=C(NC(=O)C2=C(N=CN2C2=CC(=CC=C2)C2=NN=C(N)N2)C(N)=O)C=C1)C(C)C
C31H34N10O2
null
null
1-[3-(5-amino-4H-1,2,4-triazol-3-yl)phenyl]-N5-[6-(2-{[bis(propan-2-yl)amino]methyl}phenyl)pyridin-3-yl]-1H-imidazole-4,5-dicarboxamide
null
null
null
InChI=1S/C10H11F2N3O5S2/c11-10(12,8-13-3-4-21-8)7-2-1-6-5-14(7)9(16)15(6)20-22(17,18)19/h3-4,6-7H,1-2,5H2,(H,17,18,19)/t6-,7+/m1/s1
LUHYRAPJYQWQQO-RQJHMYQMSA-N
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(C3=NC=CS3)(F)F
C10H11F2N3O5S2
O=C1N2C[C@@H](CC[C@H]2C(F)(F)c2nccs2)N1OS(=O)(=O)O
[(2S,5R)-2-[difluoro(1,3-thiazol-2-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl] hydrogen sulfate
[(1R,2S,5R)-2-[difluoro(1,3-thiazol-2-yl)methyl]-7-oxo-1,6-diazabicyclo[3.2.1]octan-6-yl]oxidanesulfonic acid
null
null
null
InChI=1S/C32H19Cl4P/c33-22-14-23(34)17-26(16-22)37(27-18-24(35)15-25(36)19-27)31-13-12-21-7-2-4-10-29(21)32(31)30-11-5-8-20-6-1-3-9-28(20)30/h1-19H
LUHYTUGVBIJPMO-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2C3=C(C=CC4=CC=CC=C43)P(C5=CC(=CC(=C5)Cl)Cl)C6=CC(=CC(=C6)Cl)Cl
C32H19Cl4P
C1=CC=C2C(=C1)C=CC=C2C3=C(C=CC4=CC=CC=C43)P(C5=CC(=CC(=C5)Cl)Cl)C6=CC(=CC(=C6)Cl)Cl
bis(3,5-dichlorophenyl)-(1-naphthalen-1-ylnaphthalen-2-yl)phosphane
{[1,1'-binaphthalen]-2-yl}bis(3,5-dichlorophenyl)phosphane
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0000401","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001814","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","subclass":"CHEMONTID:0001814",...
null
null
InChI=1S/C6H12O7.Tc/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/t2-,3-,4+,5-;/m1./s1
LUICGVKDNANCBV-JJKGCWMISA-N
[Tc].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O
C6H12O7Tc
null
null
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid technetium
null
null
null
InChI=1S/C34H31N3O4/c1-5-8-31-36-32-21(2)17-24(33-35-28-19-25(39-3)15-16-30(28)41-33)18-29(32)37(31)20-22-11-13-23(14-12-22)26-9-6-7-10-27(26)34(38)40-4/h6-7,9-19H,5,8,20H2,1-4H3
LUICYPQXJXRJPU-UHFFFAOYSA-N
CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C(=O)OC)C1=NC2=CC(OC)=CC=C2O1
C34H31N3O4
null
null
methyl 4'-{[6-(5-methoxy-1,3-benzoxazol-2-yl)-4-methyl-2-propyl-1H-1,3-benzodiazol-1-yl]methyl}-[1,1'-biphenyl]-2-carboxylate
null
null
null
InChI=1S/C14H11BrOS/c15-12-5-6-14-11(7-12)9-17(16)8-10-3-1-2-4-13(10)14/h1-7H,8-9H2
LUIFCKITDMTPOA-UHFFFAOYSA-N
BrC1=CC=C2C(C[S](=O)CC3=CC=CC=C23)=C1
C14H11BrOS
null
null
5-bromo-9λ⁴-thiatricyclo[9.4.0.0²,⁷]pentadeca-1(15),2,4,6,11,13-hexaen-9-one
null
null
null
InChI=1S/C29H31FN6O4S/c1-34-12-8-20(9-13-34)36-18-19-6-7-25-22(28(19)33-29(36)37)15-21(35(25)14-10-31)5-4-11-32-24-16-23(30)27(41(3,38)39)17-26(24)40-2/h6-7,15-17,20,32H,8-9,11-14,18H2,1-3H3,(H,33,37)
LUIFXZHJBBEBQH-UHFFFAOYSA-N
COC1=C(NCC#CC2=CC3=C(C=CC4=C3NC(=O)N(C4)C3CCN(C)CC3)N2CC#N)C=C(F)C(=C1)[S](C)(=O)=O
C29H31FN6O4S
null
null
2-(8-{3-[(5-fluoro-4-methanesulfonyl-2-methoxyphenyl)amino]prop-1-yn-1-yl}-3-(1-methylpiperidin-4-yl)-2-oxo-1H,2H,3H,4H,7H-pyrrolo[2,3-h]quinazolin-7-yl)acetonitrile
null
null
null
InChI=1S/C18H19P.C16H21P3.2CO.Re/c1-15(19(2,3)4)18(16-11-7-5-8-12-16)17-13-9-6-10-14-17;17-11-14(12-18-15-7-3-1-4-8-15)13-19-16-9-5-2-6-10-16;2*1-2;/h5-14H,2-4H3;1-10,14,18-19H,11-13,17H2;;;/q-2;;;;+3
LUIQJLGLZSZEAW-UHFFFAOYSA-N
C[P+](C)(C)C(=[C--]=[Re+3]12([PH2]CC(C[PH]1C1=CC=CC=C1)C[PH]2C1=CC=CC=C1)(C#[O])C#[O])[C-](C1=CC=CC=C1)C1=CC=CC=C1 |c:15,17,25,27,37,39,44,46,t:13,23,35,42,(13.95,6.94,;13.95,8.7,;15.17,9.4,;15.17,7.99,;12.72,9.4,;8.8,7.15,;6.35,5.73,;7.16,3.58,;5.32,2.04,;6.35,,;3.89,1.43,;3.89,4.3,;2.67,5,;2.67,6.54,;1.34,7.31,;,6.54...
C36H40O2P4Re
null
null
null
null
null
null
InChI=1S/C29H25ClN4O5/c1-38-26-16-34(27(35)13-23(26)22-12-20(30)8-5-19(22)14-31)24(11-17-3-2-4-17)28(36)33-21-9-6-18(7-10-21)25-15-32-29(37)39-25/h5-10,12-13,15-17,24H,2-4,11H2,1H3,(H,32,37)(H,33,36)
LUITXNJTLSXQQE-UHFFFAOYSA-N
COC1=CN(C(=O)C=C1C2=C(C=CC(=C2)Cl)C#N)C(CC3CCC3)C(=O)NC4=CC=C(C=C4)C5=CNC(=O)O5
C29H25ClN4O5
COC1=CN(C(=O)C=C1C2=C(C=CC(=C2)Cl)C#N)C(CC3CCC3)C(=O)NC4=CC=C(C=C4)C5=CNC(=O)O5
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-cyclobutyl-N-[4-(2-oxo-3H-1,3-oxazol-5-yl)phenyl]propanamide
2-[4-(5-chloro-2-cyanophenyl)-5-methoxy-2-oxo-1,2-dihydropyridin-1-yl]-3-cyclobutyl-N-[4-(2-oxo-2,3-dihydro-1,3-oxazol-5-yl)phenyl]propanamide
null
{"wo":1,"us":2}
null
InChI=1S/C114H178N30O29/c1-58(2)45-72(128-67(19)145)99(159)131-73(46-68-31-22-20-23-32-68)100(160)132-74(47-69-33-24-21-25-34-69)101(161)140-96(66(17)18)113(173)144-44-30-39-78(144)105(165)123-54-84(151)136-92(62(9)10)109(169)127-57-87(154)139-95(65(15)16)112(172)143-43-29-38-77(143)104(164)122-53-83(150)135-91(61(7)8)...
LUJBHWNPJUKNMO-RMZWBPEZSA-N
CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(...
C114H178N30O29
CC(C)CC(NC(C)=O)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)NC(CCCNC(N)=N)C(=O)NCC(=O)NC(CC(O)=O)C(N)...
null
(3S)-3-{2-[(2S)-5-carbamimidamido-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-4-methylpentanamido]-3-phenylpropanamido]-3-phenylpropanamido]-3-methylbutanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-methylb...
null
null
null
InChI=1S/C18H16ClF6NO2/c1-2-7-27-16-10-26-6-5-11(16)8-15(20)13-4-3-12(9-14(13)19)28-18(24,25)17(21,22)23/h3-6,9-10,15H,2,7-8H2,1H3
LUJHOYBDTMMWGN-UHFFFAOYSA-N
CCCOC1=CN=CC=C1CC(F)C1=C(Cl)C=C(OC(F)(F)C(F)(F)F)C=C1
C18H16ClF6NO2
null
null
4-{2-[2-chloro-4-(1,1,2,2,2-pentafluoroethoxy)phenyl]-2-fluoroethyl}-3-propoxypyridine
null
null
null
InChI=1S/C11H11N5O2/c12-15-11(17)10(16-18)5-7-6-13-8-3-1-2-4-9(8)14-7/h1-4,6,18H,5,12H2,(H,15,17)
LUJJFJIZDGFDAB-UHFFFAOYSA-N
NNC(=O)C(CC1=NC2=C(C=CC=C2)N=C1)=NO
C11H11N5O2
null
null
2-(N-hydroxyimino)-3-(quinoxalin-2-yl)propanehydrazide
null
null
null
InChI=1S/C24H26N4O6/c1-31-17-5-6-18(32-2)14-10-26-21-22-27(23(29)25(21)9-13(14)17)11-15-16(12-28(22)24(26)30)20(34-4)8-7-19(15)33-3/h5-8,21-22H,9-12H2,1-4H3/t21-,22+
LUJKWLDAOUHOQR-SZPZYZBQSA-N
[H][C@]12N3CC4=C(OC)C=CC(OC)=C4CN1C(=O)N1CC4=C(OC)C=CC(OC)=C4CN(C3=O)[C@@]21[H]
C24H26N4O6
null
null
(22R,23S)-4,7,15,18-tetramethoxy-1,10,12,21-tetraazahexacyclo[19.2.1.0³,⁸.0¹⁰,²³.0¹²,²².0¹⁴,¹⁹]tetracosa-3,5,7,14,16,18-hexaene-11,24-dione
null
null
null
InChI=1S/2C2H7N3S.Cu.2NO3/c2*1-6-2(3)5-4;;2*2-1(3)4/h2*3,5H,4H2,1H3;;;/q;;+2;2*-1
LUJOGRBFPNXCJH-UHFFFAOYSA-N
CSC1=[NH][Cu++]2([NH2]N1)([NH2]NC(SC)=[NH]2)([O-][N](=O)=O)[O-][N](=O)=O
C4H14CuN8O6S2
null
null
null
null
null
null
InChI=1S/C27H34N2O6/c1-15(34-16(2)30)23(26(32)33-6)19-13-22-24-18(17-9-7-8-10-21(17)28-24)11-12-29(22)14-20(19)25(31)35-27(3,4)5/h7-10,14-15,19,22-23,28H,11-13H2,1-6H3/t15-,19-,22+,23+/m1/s1
LUJQPNXIGKFEPA-CHEWIWEYSA-N
[H][C@]1(C[C@]2([H])N(CCC3=C2NC2=CC=CC=C32)C=C1C(=O)OC(C)(C)C)[C@H]([C@@H](C)OC(C)=O)C(=O)OC
C27H34N2O6
[H]C1(CC2([H])N(CCC3=C2NC2=CC=CC=C32)C=C1C(=O)OC(C)(C)C)C(C(C)OC(C)=O)C(=O)OC
tert-butyl (2S,12bS)-2-[(2R,3R)-3-acetyloxy-1-methoxy-1-oxobutan-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
tert-butyl (2S,12bS)-2-[(2R,3R)-3-(acetyloxy)-1-methoxy-1-oxobutan-2-yl]-1H,2H,6H,7H,12H,12bH-indolo[2,3-a]quinolizine-3-carboxylate
null
null
null
InChI=1S/C29H32N4/c1(2-12-26-14-8-16-28(32-26)20-18-24-10-4-6-22-30-24)3-13-27-15-9-17-29(33-27)21-19-25-11-5-7-23-31-25/h4-11,14-17,22-23H,1-3,12-13,18-21H2
LUJWPTUBCHPEBK-UHFFFAOYSA-N
C(CCC1=CC=CC(CCC2=CC=CC=N2)=N1)CCC1=NC(CCC2=CC=CC=N2)=CC=C1
C29H32N4
null
null
2-[2-(pyridin-2-yl)ethyl]-6-(5-{6-[2-(pyridin-2-yl)ethyl]pyridin-2-yl}pentyl)pyridine
null
null
null
InChI=1S/C15H22O/c1-4-5-6-7-8-15(16)14-10-9-12(2)13(3)11-14/h9-11H,4-8H2,1-3H3
LUJYPXPHXASELQ-UHFFFAOYSA-N
CCCCCCC(=O)C1=CC(=C(C=C1)C)C
C15H22O
CCCCCCC(=O)C1=CC(=C(C=C1)C)C
1-(3,4-dimethylphenyl)heptan-1-one
1-(3,4-dimethylphenyl)heptan-1-one
{"alternativeParents":["CHEMONTID:0000350","CHEMONTID:0004210","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromati...
null
null
InChI=1S/C13H18N2O9/c16-4-8(19)12(23)11(22)7(18)3-14-15-13(24)5-1-2-6(17)10(21)9(5)20/h1-3,7-8,11-12,16-23H,4H2,(H,15,24)/t7-,8+,11+,12+/m0/s1
LUKFHCAAUBLHPV-JTRYMVSWSA-N
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=NNC(=O)C1=C(O)C(O)=C(O)C=C1
C13H18N2O9
OCC(O)C(O)C(O)C(O)C=NNC(=O)C1=C(O)C(O)=C(O)C=C1
null
2,3,4-trihydroxy-N'-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]benzohydrazide
null
null
null
InChI=1S/C7H12O2/c1-7(9)5-2-4(3-5)6(7)8/h4-6,8-9H,2-3H2,1H3/t4?,5?,6-,7+/m1/s1
LUKHTJCWHKMYOX-ZTTKCWMPSA-N
C[C@]1(O)C2CC(C2)[C@H]1O
C7H12O2
CC1(O)C2CC(C2)C1O
null
(2S,3R)-2-methylbicyclo[2.1.1]hexane-2,3-diol
null
null
null
InChI=1S/2C18H15P.2C12H10PS.2C6F5.2Pt/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2*7-2-1-3(8)5(10)6(11)4(2)9;;/h2*1-15H;2*1-10H;;;;/q;;2*+1;2*-1;;
LUKIMTHZIAYVAA-UHFFFAOYSA-N
FC1=C(F)C(F)=[C-](C(F)=C1F)[Pt++]1([S-][P](C2=CC=CC=C2)(C2=CC=CC=C2)[Pt++]([S-][P]1(C1=CC=CC=C1)C1=CC=CC=C1)([C-]1=C(F)C(F)=C(F)C(F)=C1F)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C72H50F10P4Pt2S2
null
null
null
null
null
null
InChI=1S/C22H29N3O2S/c1-16(26)28-13-3-9-24-10-6-17(7-11-24)15-25-12-8-18-14-23-22(27)19-4-2-5-20(25)21(18)19/h2,4-5,14,17H,3,6-13,15H2,1H3,(H,23,27)
LUKMKKDLQVEYHU-UHFFFAOYSA-N
CC(=O)SCCCN1CCC(CN2CCC3=CNC(=O)C4=CC=CC2=C34)CC1
C22H29N3O2S
null
null
2-({1-[3-(acetylsulfanyl)propyl]piperidin-4-yl}methyl)-2,7-diazatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,9,11-tetraen-8-one
null
null
null
InChI=1S/C16H9BrF4N2O2S/c17-11-4-5-12(26-11)25-13-9(15(20)21)2-1-3-10(13)24-16-22-6-8(7-23-16)14(18)19/h1-7,14-15H
LUKNDUZALVQTAS-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(OC3=CC=C(Br)S3)C(=CC=C2)C(F)F)N=C1
C16H9BrF4N2O2S
null
null
2-{2-[(5-bromothiophen-2-yl)oxy]-3-(difluoromethyl)phenoxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C23H17N7O3S/c1-4-6-16-7-5-8-20(30-23(32)29(3)27-28-30)18(16)12-33-22-26-19(13-34-22)17-9-15(10-24)11-25-21(17)14(2)31/h5,7-9,11,13H,12H2,1-3H3
LUKRVHYXTIFKIL-UHFFFAOYSA-N
CC#CC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(N=CC(=C1)C#N)C(C)=O
C23H17N7O3S
null
null
6-acetyl-5-(2-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(prop-1-yn-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C27H27N5O4/c1-32(26(36)21-7-3-2-6-19(21)12-15-25(34)35)17-24(33)28-16-18-10-13-20(14-11-18)29-27-30-22-8-4-5-9-23(22)31-27/h2-11,13-14H,12,15-17H2,1H3,(H,28,33)(H,34,35)(H2,29,30,31)
LUKRYXDZTGORSF-UHFFFAOYSA-N
CN(CC(=O)NCC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N2)C(=O)C4=CC=CC=C4CCC(=O)O
C27H27N5O4
CN(CC(=O)NCC1=CC=C(C=C1)NC2=NC3=CC=CC=C3N2)C(=O)C4=CC=CC=C4CCC(=O)O
3-[2-[[2-[[4-(1H-benzimidazol-2-ylamino)phenyl]methylamino]-2-oxoethyl]-methylcarbamoyl]phenyl]propanoic acid
3-[2-({[({4-[(1H-1,3-benzodiazol-2-yl)amino]phenyl}methyl)carbamoyl]methyl}(methyl)carbamoyl)phenyl]propanoic acid
null
null
null
InChI=1S/C18H21F2N9O3/c1-5-31-15-9-28(24-22-15)12(3)21-23-17(16(19)20)32-10-13-11(2)7-6-8-14(13)29-18(30)27(4)25-26-29/h6-9,16H,5,10H2,1-4H3
LUKYWFZFVCKWOM-UHFFFAOYSA-N
CCOC1=CN(N=N1)C(C)=NN=C(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)C(F)F
C18H21F2N9O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[1-(4-ethoxy-1H-1,2,3-triazol-1-yl)ethylidene]-2,2-difluoroethanehydrazonate
null
null
null
InChI=1S/C18H14F6N8O4S/c1-3-37(34,35)15-14(31-7-13-27-26-11(18(22,23)24)6-30(13)16(31)33)25-12-5-4-10(28-32(12)15)9(2)29-36-8-17(19,20)21/h4-7H,3,8H2,1-2H3
LULIPRUDXCBBRR-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C(C)=NOCC(F)(F)F)N1C=C2N=NC(=CN2C1=O)C(F)(F)F
C18H14F6N8O4S
null
null
7-[3-(ethanesulfonyl)-6-{1-[(2,2,2-trifluoroethoxy)imino]ethyl}imidazo[1,2-b]pyridazin-2-yl]-3-(trifluoromethyl)-6H,7H-imidazo[4,3-c][1,2,4]triazin-6-one
null
null
null
InChI=1S/C23H23N5O2S/c1-28-13-17-15(8-6-9-18(17)27-28)21-16-7-4-5-10-30-23(16)26-22(25-21)19-11-14(29-2)12-20(24-19)31-3/h6,8-9,11-13H,4-5,7,10H2,1-3H3
LULJFAHQUPLEMT-UHFFFAOYSA-N
COC1=CC(SC)=NC(=C1)C1=NC(=C2CCCCOC2=N1)C1=CC=CC2=NN(C)C=C12
C23H23N5O2S
null
null
4-{2-[4-methoxy-6-(methylsulfanyl)pyridin-2-yl]-5H,6H,7H,8H-oxepino[2,3-d]pyrimidin-4-yl}-2-methyl-2H-indazole
null
null
null
InChI=1S/C27H29ClO2/c1-27(2,3)19-11-8-15(9-12-19)18-10-13-21(28)20(14-18)24-25(29)22-16-4-5-17(7-6-16)23(22)26(24)30/h8-14,16-17,22-23,29H,4-7H2,1-3H3/t16?,17?,22-,23+/m0/s1
LULKFVSCTMFCJH-IFSIIMHMSA-N
[H][C@]12C3CCC(CC3)[C@@]1([H])C(=O)C(=C2O)C1=CC(=CC=C1Cl)C1=CC=C(C=C1)C(C)(C)C
C27H29ClO2
null
null
(2R,6S)-4-{4'-tert-butyl-4-chloro-[1,1'-biphenyl]-3-yl}-5-hydroxytricyclo[5.2.2.0²,⁶]undec-4-en-3-one
null
null
null
InChI=1S/C26H31ClF3N3O2/c27-21-11-9-18(10-12-21)15-19-13-14-33(16-19)17-20-5-1-2-6-22(20)31-25(34)32-23-7-3-4-8-24(23)35-26(28,29)30/h3-4,7-12,19-20,22H,1-2,5-6,13-17H2,(H2,31,32,34)/t19?,20-,22-/m1/s1
LULLQWOKJWJKIR-NQUCAWMESA-N
FC(F)(F)OC1=C(NC(=O)N[C@@H]2CCCC[C@@H]2CN2CCC(CC3=CC=C(Cl)C=C3)C2)C=CC=C1
C26H31ClF3N3O2
FC(F)(F)OC1=C(NC(=O)NC2CCCCC2CN2CCC(CC3=CC=C(Cl)C=C3)C2)C=CC=C1
null
1-[(1R,2R)-2-({3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl}methyl)cyclohexyl]-3-[2-(trifluoromethoxy)phenyl]urea
null
null
null
InChI=1S/C43H66N12O17S2/c1-19(2)33(55-39(67)28(16-58)51-41(69)30(18-74)54-38(66)26(14-56)50-34(62)22-4-3-11-46-22)42(70)52-27(15-57)37(65)49-25(13-32(45)61)36(64)53-29(17-73)40(68)48-24(12-20-5-7-21(59)8-6-20)35(63)47-23(43(71)72)9-10-31(44)60/h5-8,19,22-30,33,46,56-59,73-74H,3-4,9-18H2,1-2H3,(H2,44,60)(H2,45,61)(H,47,...
LULMDLJBRGRORH-VIMZKHIESA-N
CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C43H66N12O17S2
null
null
(2S)-4-carbamoyl-2-[(2S)-2-[(2R)-2-[(2S)-3-carbamoyl-2-[(2S)-3-hydroxy-2-[(2S)-2-[(2S)-3-hydroxy-2-[(2R)-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]propanamido]-3-methylbutanamido]propanamido]propanamido]-3-sulfanylpropanamido]-3-(4-hydroxyphenyl)propanamido]butanoic acid
null
null
null
InChI=1S/C27H30Cl2N2O5/c1-2-17-15-19(18-6-8-20(28)9-7-18)16-21(29)23(17)24-25(32)27(10-12-30(34)13-11-27)31(26(24)33)36-22-5-3-4-14-35-22/h6-9,15-16,22,32,34H,2-5,10-14H2,1H3
LULOTQLPIZKUOP-UHFFFAOYSA-N
CCC1=C(C2=C(O)C3(CCN(O)CC3)N(OC3CCCCO3)C2=O)C(Cl)=CC(=C1)C1=CC=C(Cl)C=C1
C27H30Cl2N2O5
null
null
3-{3,4'-dichloro-5-ethyl-[1,1'-biphenyl]-4-yl}-4,8-dihydroxy-1-(oxan-2-yloxy)-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C13H9N2O3.CHNS/c16-15(17)11-6-4-10(5-7-11)12-9-14-8-2-1-3-13(14)18-12;2-1-3/h1-9H;3H/q+1;/p-1
LULOYTGNUQYMBO-UHFFFAOYSA-M
[S-]C#N.O=[N](=O)C1=CC=C(C=C1)C1=C[N+]2=CC=CC=C2O1
C14H9N3O3S
null
null
2-(4-nitrophenyl)-4λ⁵-[1,3]oxazolo[3,2-a]pyridin-4-ylium; cyanosulfanide
null
null
null
InChI=1S/C32H35FN6O3/c1-3-4-15-39(25-6-5-7-26(18-25)41-2)29(40)20-38-19-27(22-10-13-28-23(17-22)14-16-42-28)30(32-34-36-37-35-32)31(38)21-8-11-24(33)12-9-21/h5-13,17-18,27,30-31H,3-4,14-16,19-20H2,1-2H3,(H,34,35,36,37)/t27-,30-,31+/m1/s1
LULQIYLJVCSCOK-UPHHSBJESA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C1=NN=NN1)C1=CC=C2OCCC2=C1)C1=CC(OC)=CC=C1
C32H35FN6O3
null
null
N-butyl-2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-fluorophenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
null
null
null
InChI=1S/C11H20O2/c1-9(8-13-10(2)12)11-6-4-3-5-7-11/h9,11H,3-8H2,1-2H3
LULRTPAMTBJUJC-UHFFFAOYSA-N
CC(COC(=O)C)C1CCCCC1
C11H20O2
CC(COC(=O)C)C1CCCCC1
2-cyclohexylpropyl acetate
2-cyclohexylpropyl acetate
null
{"tw":1,"jp":1}
null
InChI=1S/C25H29F3N4O4/c1-6-34-18-9-10-19(30-24(33)29-4)17(13-18)14-36-20-11-8-16(12-15(20)3)22-21(25(26,27)28)23(35-7-2)32(5)31-22/h8-13H,6-7,14H2,1-5H3,(H2,29,30,33)
LULUMBVWOGJZLC-UHFFFAOYSA-N
CCOC1=C(C(=NN1C)C1=CC(C)=C(OCC2=C(NC(=O)NC)C=CC(OCC)=C2)C=C1)C(F)(F)F
C25H29F3N4O4
null
null
1-[4-ethoxy-2-({4-[5-ethoxy-1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]-2-methylphenoxy}methyl)phenyl]-3-methylurea
null
null
null
InChI=1S/C22H23FN4O2/c1-24-21(28)13-27-9-6-14(7-10-27)19-12-18-16(5-8-25-22(18)26-19)17-11-15(23)3-4-20(17)29-2/h3-6,8,11-12H,7,9-10,13H2,1-2H3,(H,24,28)(H,25,26)
LULVCCGCZIPWNY-UHFFFAOYSA-N
CNC(=O)CN1CCC(=CC1)C1=CC2=C(C=CN=C2N1)C1=C(OC)C=CC(F)=C1
C22H23FN4O2
CNC(=O)CN1CCC(=CC1)C1=CC2=C(C=CN=C2N1)C1=C(OC)C=CC(F)=C1
2-[4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]-N-methylacetamide
2-{4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-1,2,3,6-tetrahydropyridin-1-yl}-N-methylacetamide
{"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0000213","CHEMONTID:0000138","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0002257","CHEMONTID:0001031","CHEMONTID:0002224","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:000151...
{"cn":1,"jp":1}
null
InChI=1S/C28H38N2O4/c1-21-12-11-13-22(20-21)28(26(32)34-7,29-23-14-16-24(33-6)17-15-23)18-9-8-10-19-30(5)25(31)27(2,3)4/h8-9,11-17,20,29H,10,18-19H2,1-7H3/b9-8+
LULXVNQBKVVGOF-CMDGGOBGSA-N
COC(=O)C(C\C=C\CCN(C)C(=O)C(C)(C)C)(NC1=CC=C(OC)C=C1)C1=CC(C)=CC=C1
C28H38N2O4
COC(=O)C(CC=CCCN(C)C(=O)C(C)(C)C)(NC1=CC=C(OC)C=C1)C1=CC(C)=CC=C1
null
methyl (4E)-2-[(4-methoxyphenyl)amino]-2-(3-methylphenyl)-7-(N,2,2-trimethylpropanamido)hept-4-enoate
null
null
null
InChI=1S/C19H18ClF3N8OS/c1-10-4-3-5-13(31-18(32)30(2)28-29-31)12(10)9-33-17(11-6-7-11)27-26-15(19(21,22)23)16-24-8-14(20)25-16/h3-5,8,11H,6-7,9H2,1-2H3,(H,24,25)
LUMDLXJOCMXTFZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NN=C(C2=NC(Cl)=CN2)C(F)(F)F)C2CC2)C(C)=CC=C1
C19H18ClF3N8OS
null
null
1-(2-{[({2-[1-(4-chloro-1H-imidazol-2-yl)-2,2,2-trifluoroethylidene]hydrazin-1-ylidene}(cyclopropyl)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C50H31N3OS/c1-4-15-32(16-5-1)41-31-42(52-50(51-41)33-17-6-2-7-18-33)39-27-28-43(48-47(39)40-29-34-19-10-11-20-35(34)30-45(40)54-48)53(36-21-8-3-9-22-36)44-25-14-24-38-37-23-12-13-26-46(37)55-49(38)44/h1-31H
LUMDQWANDLSDDH-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=C5C6=CC7=CC=CC=C7C=C6OC5=C(C=C4)N(C8=CC=CC=C8)C9=CC=CC1=C9SC2=CC=CC=C12
C50H31N3OS
C1=CC=C(C=C1)C2=CC(=NC(=N2)C3=CC=CC=C3)C4=C5C6=CC7=CC=CC=C7C=C6OC5=C(C=C4)N(C8=CC=CC=C8)C9=CC=CC1=C9SC2=CC=CC=C12
N-dibenzothiophen-4-yl-1-(2,6-diphenylpyrimidin-4-yl)-N-phenylnaphtho[2,3-b][1]benzofuran-4-amine
12-(2,6-diphenylpyrimidin-4-yl)-N-phenyl-N-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-15-amine
null
null
null
InChI=1S/C36H53NO9/c1-7-8-12-17-45-36-24-22(18-34(40,31(44-6)29(36)38)30(24)46-32(39)21-13-10-9-11-14-21)35-23(42-4)15-16-33(20-41-3)19-37(2)28(35)25(36)26(43-5)27(33)35/h9-11,13-14,22-31,38,40H,7-8,12,15-20H2,1-6H3/t22-,23+,24-,25+,26+,27-,28+,29+,30-,31+,33+,34-,35+,36-/m1/s1
LUMFCAQMAOACHN-PFGYJZKESA-N
[H][C@@]12C[C@@]3(O)[C@H](OC(=O)C4=CC=CC=C4)[C@]1([H])[C@](OCCCCC)([C@@H](O)[C@@H]3OC)[C@@]1([H])[C@H](OC)[C@@]3([H])[C@@]22[C@H](CC[C@@]3(COC)CN(C)[C@@]12[H])OC
C36H53NO9
[H]C12CC3(O)C(OC(=O)C4=CC=CC=C4)C1([H])C(OCCCCC)(C(O)C3OC)C1([H])C(OC)C3([H])C22C(CCC3(COC)CN(C)C12[H])OC
null
(1S,2R,3R,4R,5R,6S,7S,8R,9R,10S,13S,16S,17R,18R)-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-methyl-8-(pentyloxy)-11-azahexacyclo[7.7.2.1²,⁵.0¹,¹⁰.0³,⁸.0¹³,¹⁷]nonadecan-4-yl benzoate
null
null
null
InChI=1S/C15H24BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,16)11(17)9-10/h6-7,10-12,18H,5,8-9H2,1-4H3/t10-,11+,12-,14+,15+/m0/s1
LUMFXCKUOPPFRW-SZWZKDINSA-N
[H][C@@]1(CC[C@@](C)(Br)[C@H](Cl)C1)[C@@]1(C)OC(C)(C)C=C[C@@H]1O
C15H24BrClO2
[H]C1(CCC(C)(Br)C(Cl)C1)C1(C)OC(C)(C)C=CC1O
null
(2R,3S)-2-[(1S,3R,4R)-4-bromo-3-chloro-4-methylcyclohexyl]-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-ol
null
null
null
InChI=1S/C30H39F3N4O4/c1-20-25(27(38)35(2)3)8-9-26(34-20)36-14-10-21(11-15-36)18-22-12-16-37(17-13-22)28(39)29(40,30(31,32)33)23-6-5-7-24(19-23)41-4/h5-9,19,21-22,40H,10-18H2,1-4H3/t29-/m1/s1
LUMFYEZOSCPGDO-GDLZYMKVSA-N
CC1=C(C=CC(=N1)N2CCC(CC2)CC3CCN(CC3)C(=O)[C@](C4=CC(=CC=C4)OC)(C(F)(F)F)O)C(=O)N(C)C
C30H39F3N4O4
CC1=C(C=CC(=N1)N2CCC(CC2)CC3CCN(CC3)C(=O)C(C4=CC(=CC=C4)OC)(C(F)(F)F)O)C(=O)N(C)C
N,N,2-trimethyl-6-[4-[[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]methyl]piperidin-1-yl]pyridine-3-carboxamide
N,N,2-trimethyl-6-[4-({1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl}methyl)piperidin-1-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C16H11ClF6N2O2S/c17-10-6-24-7-11(26-8-15(18,19)20)13(10)14(3-4-28-14)12-2-1-9(5-25-12)27-16(21,22)23/h1-2,5-7H,3-4,8H2
LUMGAHNOOFKGEO-UHFFFAOYSA-N
FC(F)(F)COC1=CN=CC(Cl)=C1C1(CCS1)C1=CC=C(OC(F)(F)F)C=N1
C16H11ClF6N2O2S
FC(F)(F)COC1=CN=CC(Cl)=C1C1(CCS1)C1=CC=C(OC(F)(F)F)C=N1
null
3-chloro-5-(2,2,2-trifluoroethoxy)-4-{2-[5-(trifluoromethoxy)pyridin-2-yl]thietan-2-yl}pyridine
null
null
null