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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/C17H10FN2OS.C2H4O2.Ni.2H2O/c18-11-6-8-15-14(9-11)20-17(22-15)19-13-7-5-10-3-1-2-4-12(10)16(13)21;1-2(3)4;;;/h1-4,6-9H,5H2;1H3,(H,3,4);;2*1H2/q-1;;+2;;/p-1
LUMILGYDVNGSDI-UHFFFAOYSA-M
CC1=[O][Ni++]2([OH2])([OH2])([O-]1)[O]=C1C(=CCC3=CC=CC=C13)[N-]2C1=NC2=CC(F)=CC=C2S1
C19H17FN2NiO5S
null
null
3'-(5-fluoro-1,3-benzothiazol-2-yl)-1,1-dihydroxy-3-methyl-3',5'-dihydro-2λ³-oxa-4λ³-oxa-1-nickelaspiro[cyclobutane-1,2'-naphtho[2,1-d]1λ³-oxa-3λ⁵-aza-2-nickelacyclopentan]-2-ene-1,1-bis(ylium)-4,3'-diide
null
null
null
InChI=1S/C26H33N7O5/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-17(27)14-31)30(3)26(37)33(24(22)36)15-19(34)18-10-6-7-11-20(18)38-16-21(35)28-2/h4-7,10-11,17H,8-9,12-16,27H2,1-3H3,(H,28,35)/b5-4+/t17-/m1/s1
LUMINBGDSKHBAQ-LAQIPUCWSA-N
CNC(=O)COC1=C(C=CC=C1)C(=O)CN1C(=O)N(C)C2=C(N(C\C=C\C)C(=N2)N2CCC[C@@H](N)C2)C1=O
C26H33N7O5
C/C=C/Cn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1OCC(=O)NC)c(=O)n2C
2-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
2-[2-(2-{8-[(3R)-3-aminopiperidin-1-yl]-7-[(2E)-but-2-en-1-yl]-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl}acetyl)phenoxy]-N-methylacetamide
{"alternativeParents":["CHEMONTID:0000247","CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0003671","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0002357","CHEMONTID:0000291","CHEMONTID:0001225","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:000389...
{"ca":1,"de":3,"ep":6,"hr":1,"in":1,"jp":10,"no":2,"us":13,"wo":2}
null
InChI=1S/C13H11Cl2F2N3O3/c1-3-22-12(21)11-7(15)4-6(14)10(18-11)8-5-9(20(2)19-8)23-13(16)17/h4-5,13H,3H2,1-2H3
LUMJUOSOWWTZEH-UHFFFAOYSA-N
CCOC(=O)C1=NC(C2=NN(C)C(OC(F)F)=C2)=C(Cl)C=C1Cl
C13H11Cl2F2N3O3
CCOC(=O)C1=NC(C2=NN(C)C(OC(F)F)=C2)=C(Cl)C=C1Cl
null
ethyl 3,5-dichloro-6-[5-(difluoromethoxy)-1-methyl-1H-pyrazol-3-yl]pyridine-2-carboxylate
null
null
null
InChI=1S/C18H21N5O2/c1-3-9-20-10-12-21(13-11-20)18-17(23(24)25)19-15(2)22(18)14-16-7-5-4-6-8-16/h1,4-8H,9-14H2,2H3
LUMKABJNKFBXQN-UHFFFAOYSA-N
CC1=NC(=C(N1CC1=CC=CC=C1)N1CCN(CC#C)CC1)[N](=O)=O
C18H21N5O2
null
null
1-(1-benzyl-2-methyl-4-nitro-1H-imidazol-5-yl)-4-(prop-2-yn-1-yl)piperazine
null
null
null
InChI=1S/C57H75N9O21/c1-5-28(3)47(66-56(85)48(29(4)6-2)65-49(78)36(58)26-45(74)75)55(84)60-38(20-22-44(72)73)50(79)61-40(24-31-9-15-34(68)16-10-31)53(82)63-41(27-46(76)77)54(83)62-39(23-30-7-13-33(67)14-8-30)52(81)59-37(19-21-43(70)71)51(80)64-42(57(86)87)25-32-11-17-35(69)18-12-32/h7-18,28-29,36-42,47-48,67-69H,5-6,19...
LUMMTGLBNHFFLC-VGXRVEBXSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C57H75N9O21
CCC(C)C(NC(=O)C(NC(=O)C(N)CC(O)=O)C(C)CC)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCC(O)=O)C(=O)NC(CC1=CC=C(O)C=C1)C(O)=O
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-2-amino-3-carboxypropanamido]-3-methylpentanamido]-3-methylpentanamido]-4-carboxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-3-(4-hydroxyphenyl)propanamido]-4-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C21H17ClF2N6O3S2/c1-29-20(31)30(28-27-29)16-5-3-4-11(14-8-21(14,23)24)13(16)9-33-19-25-15(10-34-19)12-6-7-17(35(2)32)26-18(12)22/h3-7,10,14H,8-9H2,1-2H3
LUMSXDUIHKDZGE-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=NC(=CS1)C1=C(Cl)N=C(C=C1)[S](C)=O
C21H17ClF2N6O3S2
null
null
1-[2-({[4-(2-chloro-6-methanesulfinylpyridin-3-yl)-1,3-thiazol-2-yl]oxy}methyl)-3-(2,2-difluorocyclopropyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H21IN2OS/c1-3-5-6-10-19(9-4-2)16-18-15(20)13-11-12(17)7-8-14(13)21-16/h7-8,11H,3-6,9-10H2,1-2H3
LUMUKQXRXLBRBL-UHFFFAOYSA-N
CCCCCN(CCC)C1=NC(=O)C2=CC(I)=CC=C2S1
C16H21IN2OS
null
null
6-iodo-2-[pentyl(propyl)amino]-4H-1,3-benzothiazin-4-one
null
null
null
InChI=1S/C28H34N4O3/c1-20(2)16-24(26(33)30-35)31(3)27(34)28(13-14-28)25-18-32(19-29-25)15-12-21-8-7-11-23(17-21)22-9-5-4-6-10-22/h4-11,17-20,24,35H,12-16H2,1-3H3,(H,30,33)/t24-/m1/s1
LUMUOQZKEMGSCZ-XMMPIXPASA-N
CC(C)C[C@@H](N(C)C(=O)C1(CC1)C1=CN(CCC2=CC(=CC=C2)C2=CC=CC=C2)C=N1)C(=O)NO
C28H34N4O3
CC(C)CC(N(C)C(=O)C1(CC1)C1=CN(CCC2=CC(=CC=C2)C2=CC=CC=C2)C=N1)C(=O)NO
null
(2R)-2-(1-{1-[1-(2-{[1,1'-biphenyl]-3-yl}ethyl)-1H-imidazol-4-yl]cyclopropyl}-N-methylformamido)-N-hydroxy-4-methylpentanamide
null
null
null
InChI=1S/C16H14F3N3O2/c1-9(23)20-12-5-3-2-4-10(12)8-13-21-14(16(17,18)19)11-6-7-24-15(11)22-13/h2-5H,6-8H2,1H3,(H,20,23)
LUMWEYOKLLEPHL-UHFFFAOYSA-N
CC(=O)NC1=C(CC2=NC(=C3CCOC3=N2)C(F)(F)F)C=CC=C1
C16H14F3N3O2
null
null
N-(2-{[4-(trifluoromethyl)-5H,6H-furo[2,3-d]pyrimidin-2-yl]methyl}phenyl)acetamide
null
null
null
InChI=1S/C20H20N2O5/c1-20(2,3)27-19(25)22-14-9-5-4-8-13(14)21-18(24)16-11-12-7-6-10-15(23)17(12)26-16/h4-11,23H,1-3H3,(H,21,24)(H,22,25)
LUNMFXDZCDMDRY-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=C(NC(=O)C2=CC3=CC=CC(O)=C3O2)C=CC=C1
C20H20N2O5
CC(C)(C)OC(=O)NC1=CC=CC=C1NC(=O)C2=CC3=C(O2)C(=CC=C3)O
tert-butyl N-[2-[(7-hydroxy-1-benzofuran-2-carbonyl)amino]phenyl]carbamate
tert-butyl N-[2-(7-hydroxy-1-benzofuran-2-amido)phenyl]carbamate
{"alternativeParents":["CHEMONTID:0004714","CHEMONTID:0000301","CHEMONTID:0004758","CHEMONTID:0004817","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":1,"jp":1,"us":2,"wo":2}
null
InChI=1S/C22H19F4N5O4S/c1-4-33-16-7-5-6-15(31-21(32)30(2)28-29-31)13(16)11-34-17-9-8-12(10-14(17)22(24,25)26)18-19(36-3)27-20(23)35-18/h5-10H,4,11H2,1-3H3
LUNMMYVMKUUGLU-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(SC)N=C(F)O1)C(F)(F)F
C22H19F4N5O4S
null
null
1-[3-ethoxy-2-({4-[2-fluoro-4-(methylsulfanyl)-1,3-oxazol-5-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H36O2/c1-8-9-16(3)23(4,5)17-13-20(25)22-18-12-15(2)10-11-19(18)24(6,7)26-21(22)14-17/h10,13-14,16,18-19,25H,8-9,11-12H2,1-7H3/p-1
LUNQWXKUEJFJNR-UHFFFAOYSA-M
CCCC(C)C(C)(C)C1=CC([O-])=C2C3CC(C)=CCC3C(C)(C)OC2=C1
C24H35O2
null
null
3-(2,3-dimethylhexan-2-yl)-6,6,9-trimethyl-6H,6aH,7H,10H,10aH-benzo[c]isochromen-1-olate
null
null
null
InChI=1S/C23H18BNO6/c1-25(2)17-11-7-15(8-12-17)9-14-20-19-13-10-16-5-3-4-6-18(16)21(19)29-24(28-20)30-22(26)23(27)31-24/h3-14H,1-2H3
LUNWDRXTSNSAHA-UHFFFAOYSA-N
CN(C)C1=CC=C(C=CC2=[O][B+3]3([O-]C(=O)C(=O)[O-]3)[O]=C3[C-]2C=CC2=CC=CC=C32)C=C1
C23H18BNO6
null
null
4'-{2-[4-(dimethylamino)phenyl]ethenyl}-4,5-dioxo-4'aH-2λ⁷-spiro[1λ³,3λ³,2-dioxaborolane-2,2'-naphtho[1,2-d][1,3,2]dioxaborinine]-2,2,2-tris(ylium)-1,3,4'a-triide
null
null
null
InChI=1S/C16H16N4O4S/c1-10(2)12-4-5-17-14(13-8-23-9-20-13)15(12)24-16-18-6-11(7-19-16)25(3,21)22/h4-10H,1-3H3
LUNWNBPLIGCBAX-UHFFFAOYSA-N
CC(C)C1=CC=NC(C2=COC=N2)=C1OC1=NC=C(C=N1)[S](C)(=O)=O
C16H16N4O4S
null
null
5-methanesulfonyl-2-{[2-(1,3-oxazol-4-yl)-4-(propan-2-yl)pyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C14H11BrO4/c1-8(15)6-7-11(16)19-14-12(17)9-4-2-3-5-10(9)13(14)18/h2-8,14H,1H3/b7-6+
LUNXGMLYVIZSOB-VOTSOKGWSA-N
CC(Br)\C=C\C(=O)OC1C(=O)C2=CC=CC=C2C1=O
C14H11BrO4
null
null
1,3-dioxo-2,3-dihydro-1H-inden-2-yl (2E)-4-bromopent-2-enoate
null
null
null
InChI=1S/C22H20F3N7O2/c1-4-18-15(9-26-12-28-18)14-10-27-20(8-13(14)2)34-11-16-17(22(23,24)25)6-5-7-19(16)32-21(33)31(3)29-30-32/h5-10,12H,4,11H2,1-3H3
LUODMONDKCERAT-UHFFFAOYSA-N
CCC1=NC=NC=C1C1=C(C)C=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=C1
C22H20F3N7O2
null
null
1-[2-({[5-(4-ethylpyrimidin-5-yl)-4-methylpyridin-2-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H30ClN7O3S/c1-4-34(5-2)25-20(16-28)18(3)22(32-33-26-30-23(27)21(17-35)38-26)24(31-25)29-12-9-13-36-14-15-37-19-10-7-6-8-11-19/h6-8,10-11,17H,4-5,9,12-15H2,1-3H3,(H,29,31)
LUOIIQIVSBITKV-UHFFFAOYSA-N
CCN(CC)C1=C(C#N)C(C)=C(N=NC2=NC(Cl)=C(S2)C=O)C(NCCCOCCOC2=CC=CC=C2)=N1
C26H30ClN7O3S
null
null
5-[2-(4-chloro-5-formyl-1,3-thiazol-2-yl)diazen-1-yl]-2-(diethylamino)-4-methyl-6-{[3-(2-phenoxyethoxy)propyl]amino}pyridine-3-carbonitrile
null
null
null
InChI=1S/C15H10BrN/c16-12-6-7-14-13(8-9-17-15(14)10-12)11-4-2-1-3-5-11/h1-10H
LUOMHLIAKXULJJ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C=CC(=CC3=NC=C2)Br
C15H10BrN
C1=CC=C(C=C1)C2=C3C=CC(=CC3=NC=C2)Br
7-bromo-4-phenylquinoline
7-bromo-4-phenylquinoline
null
null
null
InChI=1S/C27H38O8/c1-5-34-24(32)22(30)15-13-27(4)17-11-12-26(3)16(9-10-19(26)28)14(17)7-8-18(27)20(21(15)29)23(31)25(33)35-6-2/h14,16-19,28,30-31H,5-13H2,1-4H3/t14-,16-,17-,18?,19-,26-,27+/m0/s1
LUOOIFWTHFPICI-UGRRIFGKSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2([H])C(=C(O)C(=O)OCC)C(=O)C(C[C@]12C)=C(O)C(=O)OCC
C27H38O8
[H]C12CCC(O)C1(C)CCC1([H])C2([H])CCC2([H])C(=C(O)C(=O)OCC)C(=O)C(CC12C)=C(O)C(=O)OCC
null
ethyl 2-[(1S,3aS,3bR,9aR,9bS,11aS)-8-(2-ethoxy-1-hydroxy-2-oxoethylidene)-1-hydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-6-ylidene]-2-hydroxyacetate
null
null
null
InChI=1S/C45H63N19O13/c46-29-10-5-4-9-27(29)37(67)61-31(20-56-35(65)24-76-18-17-75-16-15-55-45(72)77-23-25-7-2-1-3-8-25)40(70)63-33(22-58-44(52)53)41(71)62-32(21-57-43(50)51)39(69)60-30(11-6-14-54-42(48)49)38(68)59-26-12-13-34(64(73)74)28(19-26)36(47)66/h1-5,7-10,12-13,19,30-33H,6,11,14-18,20-24,46H2,(H2,47,66)(H,55,72...
LUOSNMDEMBIVFX-YRCZKMHPSA-N
NC(=N)NCCC[C@H](NC(=O)[C@H](CNC(N)=N)NC(=O)[C@H](CNC(N)=N)NC(=O)[C@H](CNC(=O)COCCOCCNC(=O)OCC1=CC=CC=C1)NC(=O)C1=C(N)C=CC=C1)C(=O)NC1=CC(C(N)=O)=C(C=C1)[N](=O)=O
C45H63N19O13
null
null
benzyl N-{2-[2-({[(2S)-2-[(2-aminophenyl)formamido]-2-{[(1S)-2-carbamimidamido-1-{[(1S)-2-carbamimidamido-1-{[(1S)-4-carbamimidamido-1-[(3-carbamoyl-4-nitrophenyl)carbamoyl]butyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}methoxy)ethoxy]ethyl}carbamate
null
null
null
InChI=1S/C28H21IN4O2/c1-35-27-17-20(15-16-26(27)33-30-18-25(32-33)19-9-3-2-4-10-19)21-11-6-8-14-24(21)31-28(34)22-12-5-7-13-23(22)29/h2-18H,1H3,(H,31,34)
LUOYDYXYNJZLQE-UHFFFAOYSA-N
COC1=C(C=CC(=C1)C1=C(NC(=O)C2=C(I)C=CC=C2)C=CC=C1)N1N=CC(=N1)C1=CC=CC=C1
C28H21IN4O2
null
null
2-iodo-N-[3'-methoxy-4'-(4-phenyl-2H-1,2,3-triazol-2-yl)-[1,1'-biphenyl]-2-yl]benzamide
null
null
null
InChI=1S/C22H23FN2OS/c1-26-14-13-25-21(16-7-3-2-4-8-16)15-27-22(25)24-20-12-6-9-17-18(20)10-5-11-19(17)23/h2-5,7-8,10-11,15,20H,6,9,12-14H2,1H3/t20-/m0/s1
LUOYFEQDLZBNJE-FQEVSTJZSA-N
COCCN1C(SC=C1C1=CC=CC=C1)=N[C@H]1CCCC2=C(F)C=CC=C12
C22H23FN2OS
COCCN1C(SC=C1C1=CC=CC=C1)=NC1CCCC2=C(F)C=CC=C12
null
N-[(1S)-5-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(2-methoxyethyl)-4-phenyl-2,3-dihydro-1,3-thiazol-2-imine
null
null
null
InChI=1S/C21H12Br3F2N5O/c22-12-9-29-31(10-12)19-14(23)7-11(8-15(19)24)13-3-1-2-4-16(13)30-21(32)18-17(20(25)26)27-5-6-28-18/h1-10,20H,(H,30,32)
LUOYFJRMOMLEKB-UHFFFAOYSA-N
FC(F)C1=NC=CN=C1C(=O)NC1=C(C=CC=C1)C1=CC(Br)=C(N2C=C(Br)C=N2)C(Br)=C1
C21H12Br3F2N5O
null
null
N-[3',5'-dibromo-4'-(4-bromo-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-3-(difluoromethyl)pyrazine-2-carboxamide
null
null
null
InChI=1S/C53H35N3S/c1-5-17-36(18-6-1)48-50-49(42-25-13-16-28-47(42)57-50)56-51(55-48)37-29-30-45-46(35-37)53(40-23-11-4-12-24-40,41-31-33-54-34-32-41)44-27-15-14-26-43(44)52(45,38-19-7-2-8-20-38)39-21-9-3-10-22-39/h1-35H
LUOYIICKJCVZQX-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)C1=CC=C2C(=C1)C(C1=CC=CC=C1)(C1=CC=NC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1
C53H35N3S
S1C2=CC=CC=C2C2=NC(=NC(=C12)C1=CC=CC=C1)C1=CC=C2C(=C1)C(C1=CC=CC=C1)(C1=CC=NC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1
null
6-phenyl-4-[9,10,10-triphenyl-9-(pyridin-4-yl)-9,10-dihydroanthracen-2-yl]-8-thia-3,5-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C24H24ClFN4O3/c1-5-15-8-7-9-20(30-24(31)29(4)27-28-30)18(15)13-32-21-10-14(3)17(11-19(21)25)22-16(6-2)12-33-23(22)26/h7-12H,5-6,13H2,1-4H3
LUPARACLOYDDOI-UHFFFAOYSA-N
CCC1=COC(F)=C1C1=CC(Cl)=C(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1C
C24H24ClFN4O3
null
null
1-(2-{[2-chloro-4-(4-ethyl-2-fluorofuran-3-yl)-5-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H18F6N4O2S/c22-20(23,24)14-3-1-2-4-15(14)28-18(32)12-7-9-31(10-8-12)11-13-5-6-16(34-13)17-29-19(33-30-17)21(25,26)27/h1-6,12H,7-11H2,(H,28,32)
LUPCUMUTTNERBR-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=CC=C(CN2CCC(CC2)C(=O)NC2=C(C=CC=C2)C(F)(F)F)S1
C21H18F6N4O2S
null
null
1-({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-2-yl}methyl)-N-[2-(trifluoromethyl)phenyl]piperidine-4-carboxamide
null
null
null
InChI=1S/C9H13NO/c1-9-5-2-3-6-10(9)7-4-8(9)11/h4,7H,2-3,5-6H2,1H3
LUPDCIXKNJLKAL-UHFFFAOYSA-N
CC12CCCCN1C=CC2=O
C9H13NO
CC12CCCCN1C=CC2=O
8a-methyl-5,6,7,8-tetrahydroindolizin-1-one
8a-methyl-1,5,6,7,8,8a-hexahydroindolizin-1-one
{"alternativeParents":["CHEMONTID:0003890","CHEMONTID:0000091","CHEMONTID:0002239","CHEMONTID:0000118","CHEMONTID:0000470","CHEMONTID:0004139","CHEMONTID:0004218","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C36H30O8/c37-35-23-31(25-7-3-1-4-8-25)29-13-11-27(21-33(29)43-35)41-19-17-39-15-16-40-18-20-42-28-12-14-30-32(26-9-5-2-6-10-26)24-36(38)44-34(30)22-28/h1-14,21-24H,15-20H2
LUPFGCQUBFTVNA-UHFFFAOYSA-N
O=C1OC2=CC(OCCOCCOCCOC3=CC=C4C(OC(=O)C=C4C4=CC=CC=C4)=C3)=CC=C2C(=C1)C1=CC=CC=C1
C36H30O8
O=C1OC2=CC(OCCOCCOCCOC3=CC=C4C(OC(=O)C=C4C4=CC=CC=C4)=C3)=CC=C2C(=C1)C1=CC=CC=C1
7-[2-[2-[2-(2-oxo-4-phenylchromen-7-yl)oxyethoxy]ethoxy]ethoxy]-4-phenylchromen-2-one
7-[2-(2-{2-[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]ethoxy}ethoxy)ethoxy]-4-phenyl-2H-chromen-2-one
{"alternativeParents":["CHEMONTID:0000145","CHEMONTID:0003410","CHEMONTID:0002341","CHEMONTID:0000481","CHEMONTID:0000128","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001389","intermediateNodes":[...
null
null
InChI=1S/C15H18O4/c1-11(16)8-14(17)10-13(15(18)19-2)9-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
LUPFUTYAKPSBGD-UHFFFAOYSA-N
COC(=O)C(CC(=O)CC(C)=O)CC1=CC=CC=C1
C15H18O4
null
null
methyl 2-benzyl-4,6-dioxoheptanoate
null
null
null
InChI=1S/C23H20O3/c1-14-10-21(19-8-4-6-17(12-19)15(2)24)23(26)22(11-14)20-9-5-7-18(13-20)16(3)25/h4-13,26H,1-3H3
LUPHFOLWGSFVNR-UHFFFAOYSA-N
CC(=O)C1=CC=CC(=C1)C1=CC(C)=CC(=C1O)C1=CC(=CC=C1)C(C)=O
C23H20O3
null
null
1-(3-{3'-acetyl-2-hydroxy-5-methyl-[1,1'-biphenyl]-3-yl}phenyl)ethan-1-one
null
null
null
InChI=1S/C22H21FN6O3/c1-4-15-6-5-7-18(29-22(30)28(3)26-27-29)17(15)13-31-19-8-9-20(25-14(19)2)32-21-12-16(23)10-11-24-21/h5-12H,4,13H2,1-3H3
LUPJNKFAYCIEEP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)N=C(OC2=CC(F)=CC=N2)C=C1
C22H21FN6O3
null
null
1-{3-ethyl-2-[({6-[(4-fluoropyridin-2-yl)oxy]-2-methylpyridin-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H32F2N2O7/c1-13(2)18(29-24(31)36-25(3,4)5)20-19(22(30)32-6)28-21(35-20)15-9-10-16(34-23(26)27)17(11-15)33-12-14-7-8-14/h9-11,13-14,18,23H,7-8,12H2,1-6H3,(H,29,31)/t18-/m0/s1
LUPKBUNDWFEJSQ-SFHVURJKSA-N
COC(=O)C1=C(OC(=N1)C1=CC(OCC2CC2)=C(OC(F)F)C=C1)[C@@H](NC(=O)OC(C)(C)C)C(C)C
C25H32F2N2O7
null
null
methyl 5-[(1S)-1-{[(tert-butoxy)carbonyl]amino}-2-methylpropyl]-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
null
{"tw":1}
null
InChI=1S/C24H22BrF3O4/c1-4-32-22(30)24(27,28)13-23(2)12-19(29)18-11-15(26)7-10-17(18)20(23)21(25)14-5-8-16(31-3)9-6-14/h5-11H,4,12-13H2,1-3H3/b21-20+
LUPOZFWBVOPZDP-QZQOTICOSA-N
CCOC(=O)C(F)(F)CC1(C)CC(=O)C2=CC(F)=CC=C2\C1=C(/Br)C1=CC=C(OC)C=C1
C24H22BrF3O4
null
null
ethyl 3-[(1Z)-1-[bromo(4-methoxyphenyl)methylidene]-6-fluoro-2-methyl-4-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2,2-difluoropropanoate
null
null
null
InChI=1S/C18H18N2O/c19-10-5-11-20-18(21)17-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)17/h1-4,6-9,12H,5,10-11,19H2,(H,20,21)
LUPSDSCBLJJPHR-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)NCCCN
C18H18N2O
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)NCCCN
N-(3-aminopropyl)anthracene-9-carboxamide
N-(3-aminopropyl)anthracene-9-carboxamide
null
null
null
InChI=1S/C22H30N4O9/c1-23(31-2)20(27)21(35-22(28)34-13-12-33-18-6-4-3-5-7-18)25-10-9-24(19(25)15-26(29)30)14-17-8-11-32-16-17/h3-7,15,17,21H,8-14,16H2,1-2H3/b19-15+
LUPTWFNMTOCGTA-XDJHFCHBSA-N
CON(C)C(=O)C(OC(=O)OCCOC1=CC=CC=C1)N1CCN(CC2CCOC2)\C1=C/[N](=O)=O
C22H30N4O9
null
null
N-methoxy-N-methyl-2-[(2E)-2-(nitromethylidene)-3-[(oxolan-3-yl)methyl]imidazolidin-1-yl]-2-{[(2-phenoxyethoxy)carbonyl]oxy}acetamide
null
null
null
InChI=1S/C21H30BrF3N2O2/c1-7-27(5)12-26-16-10-17(28-6)18(9-15(16)22)29-19(21(23,24)25)14-8-13(14)11-20(2,3)4/h9-10,12-14,19H,7-8,11H2,1-6H3
LUPVFZGPUPGBHZ-UHFFFAOYSA-N
CCN(C)C=NC1=CC(OC)=C(OC(C2CC2CC(C)(C)C)C(F)(F)F)C=C1Br
C21H30BrF3N2O2
null
null
N'-(2-bromo-4-{1-[2-(2,2-dimethylpropyl)cyclopropyl]-2,2,2-trifluoroethoxy}-5-methoxyphenyl)-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C22H27N3/c1-14-4-7-18-17(12-14)21-19-8-9-20(24(19)3)22(21)25(18)11-10-16-6-5-15(2)23-13-16/h4-7,12-13,19-22H,8-11H2,1-3H3/t19-,20+,21-,22+/m0/s1
LUPZGAJBSUSLJZ-XKANQKHCSA-N
[H][C@]12CC[C@]([H])(N1C)[C@]1([H])C3=CC(C)=CC=C3N(CCC3=CN=C(C)C=C3)[C@]21[H]
C22H27N3
null
null
(1S,2S,10S,11R)-5,14-dimethyl-9-[2-(6-methylpyridin-3-yl)ethyl]-9,14-diazatetracyclo[9.2.1.0²,¹⁰.0³,⁸]tetradeca-3,5,7-triene
null
null
null
InChI=1S/C40H64N8O3/c1-6-10-13-15-17-19-24-47(25-20-18-16-14-11-7-2)34-22-23-36(37(26-34)43-32(5)49)45-46-40-44-38(27-41)39(28-42)48(40)29-35(50)31-51-30-33(9-4)21-12-8-3/h22-23,26,33,35,50H,6-21,24-25,29-31H2,1-5H3,(H,43,49)
LUQBJCQNKUNNEN-UHFFFAOYSA-N
CCCCCCCCN(CCCCCCCC)C1=CC(NC(C)=O)=C(C=C1)N=NC1=NC(C#N)=C(C#N)N1CC(O)COCC(CC)CCCC
C40H64N8O3
CCCCCCCCN(CCCCCCCC)C1=CC(NC(C)=O)=C(C=C1)N=NC1=NC(C#N)=C(C#N)N1CC(O)COCC(CC)CCCC
null
N-{2-[2-(4,5-dicyano-1-{3-[(2-ethylhexyl)oxy]-2-hydroxypropyl}-1H-imidazol-2-yl)diazen-1-yl]-5-(dioctylamino)phenyl}acetamide
null
null
null
InChI=1S/C21H32O3/c1-3-21-11-10-17-16-7-5-15(23)12-14(16)4-6-18(17)19(21)8-9-20(21)24-13(2)22/h15,17-20,23H,3-12H2,1-2H3/t15-,17+,18+,19-,20-,21-/m0/s1
LUQCSXXJJCSUHI-FYLZZASKSA-N
[H][C@@]12CC[C@H](OC(C)=O)[C@@]1(CC)CC[C@]1([H])C3=C(CC[C@@]21[H])C[C@@H](O)CC3
C21H32O3
[H]C12CCC(OC(C)=O)C1(CC)CCC1([H])C3=C(CCC21[H])CC(O)CC3
null
(1S,3aS,3bR,7S,9bS,11aS)-11a-ethyl-7-hydroxy-1H,2H,3H,3aH,3bH,4H,5H,6H,7H,8H,9H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl acetate
null
null
null
InChI=1S/C22H34N2O4/c1-16-14-19(17-10-11-17)20(28-13-9-7-6-8-12-24(2)3)15-18(16)21(23-27-5)22(25)26-4/h14-15,17H,6-13H2,1-5H3
LUQGLBQDVFCYKJ-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=CC(OCCCCCCN(C)C)=C(C=C1C)C1CC1
C22H34N2O4
null
null
methyl 2-(4-cyclopropyl-5-{[6-(dimethylamino)hexyl]oxy}-2-methylphenyl)-2-(methoxyimino)acetate
null
null
null
InChI=1S/C8H12N6O12/c1-7(10(16)17,11(18)19)4-9(14(24)25)3-6(15)26-5-8(2,12(20)21)13(22)23/h3-5H2,1-2H3
LUQJDBNMXWVGDH-UHFFFAOYSA-N
CC(COC(=O)CN(CC(C)([N](=O)=O)[N](=O)=O)[N](=O)=O)([N](=O)=O)[N](=O)=O
C8H12N6O12
CC(CN(CC(=O)OCC(C)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
2,2-dinitropropyl 2-[2,2-dinitropropyl(nitro)amino]acetate
2,2-dinitropropyl 2-[(2,2-dinitropropyl)(nitro)amino]acetate
null
null
null
InChI=1S/C16H19F2N3O4/c1-24-16(23)10-3-2-9(15-14(10)20-13(22)8-25-15)11-6-21(5-4-19-11)7-12(17)18/h2-3,11-12,19H,4-8H2,1H3,(H,20,22)
LUQJMEHEJQQJGO-UHFFFAOYSA-N
COC(=O)C1=C2C(=C(C=C1)C3CN(CCN3)CC(F)F)OCC(=O)N2
C16H19F2N3O4
COC(=O)C1=C2C(=C(C=C1)C3CN(CCN3)CC(F)F)OCC(=O)N2
methyl 8-[4-(2,2-difluoroethyl)piperazin-2-yl]-3-oxo-4H-1,4-benzoxazine-5-carboxylate
methyl 8-[4-(2,2-difluoroethyl)piperazin-2-yl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-5-carboxylate
null
null
null
InChI=1S/C24H24BrN3O4/c1-7-28-22(29)19(20(21(25)27-28)31-23(30)32-24(4,5)6)18-15(12-26)10-11-16-13(2)8-9-14(3)17(16)18/h8-11H,7H2,1-6H3
LUQJZQDIUNMADD-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(C=CC2=C1C(C)=CC=C2C)C#N
C24H24BrN3O4
null
null
3-bromo-5-(2-cyano-5,8-dimethylnaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C27H25N5O3S/c1-17-24(18(2)29-26(28-17)23-13-14-32(31-23)20-9-5-4-6-10-20)21-11-7-8-12-22(21)30-27(33)25-19(3)35-15-16-36(25)34/h4-14H,15-16H2,1-3H3,(H,30,33)
LUQKBLSMXQSZKH-UHFFFAOYSA-N
CC1=C(C(=O)NC2=C(C=CC=C2)C2=C(C)N=C(N=C2C)C2=NN(C=C2)C2=CC=CC=C2)[S](=O)CCO1
C27H25N5O3S
null
null
N-{2-[4,6-dimethyl-2-(1-phenyl-1H-pyrazol-3-yl)pyrimidin-5-yl]phenyl}-2-methyl-4-oxo-5,6-dihydro-1,4λ⁴-oxathiine-3-carboxamide
null
null
null
InChI=1S/C29H33NO7/c1-15-12-34-28(3)22(15)9-19-24-21(11-30(14-33-24)18-7-5-17(6-8-18)27(31)32)26-20(25(19)36-28)10-23-16(2)13-35-29(23,4)37-26/h5-8,15-16,22-23H,9-14H2,1-4H3,(H,31,32)/t15-,16+,22+,23-,28+,29-/m0/s1
LUQOHLQTZPFRNJ-SNSGAEAISA-N
[H][C@]12CC3=C(O[C@@]1(C)OC[C@@H]2C)C1=C(O[C@]2(C)OC[C@@H](C)[C@]2([H])C1)C1=C3OCN(C1)C1=CC=C(C=C1)C(O)=O
C29H33NO7
null
null
4-[(4R,7R,8R,19S,22S,23S)-4,7,19,22-tetramethyl-3,5,12,18,20-pentaoxa-14-azahexacyclo[15.7.0.0²,¹⁰.0⁴,⁸.0¹¹,¹⁶.0¹⁹,²³]tetracosa-1(17),2(10),11(16)-trien-14-yl]benzoic acid
null
null
null
InChI=1S/C18H16F2N4O2S/c1-10-21-8-15(27-10)16-22-17(26-23-16)11-3-2-6-24(9-11)18(25)13-5-4-12(19)7-14(13)20/h4-5,7-8,11H,2-3,6,9H2,1H3/t11-/m0/s1
LUQQNCFMWZZQLI-NSHDSACASA-N
CC1=NC=C(S1)C1=NOC(=N1)[C@H]1CCCN(C1)C(=O)C1=C(F)C=C(F)C=C1
C18H16F2N4O2S
CC1=NC=C(S1)C1=NOC(=N1)C1CCCN(C1)C(=O)C1=C(F)C=C(F)C=C1
(2,4-difluorophenyl)-[(3S)-3-[3-(2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
(3S)-1-(2,4-difluorobenzoyl)-3-[3-(2-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-5-yl]piperidine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002621","CHEMONTID:0003098","CHEMONTID:0003100","CHEMONTID:0000178","CHEMONTID:0002635","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003888","CHEMONTID:0001664","CHEMONTID:0002924","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:000...
{"in":1,"jp":1,"wo":2,"ep":1,"ca":1,"us":1}
null
InChI=1S/C22H22Cl2F6N4O7S/c1-5-20(3,38)18(36)40-17(16(35)31-4)41-19(37)32-15-13(42(39)6-2)14(22(28,29)30)33-34(15)12-10(23)7-9(8-11(12)24)21(25,26)27/h7-8,17,38H,5-6H2,1-4H3,(H,31,35)(H,32,37)
LUQVLQBNBHGBOE-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C(C)(O)CC)C(=O)NC)N(N=C1C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C22H22Cl2F6N4O7S
null
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethanesulfinyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy](methylcarbamoyl)methyl 2-hydroxy-2-methylbutanoate
null
null
null
InChI=1S/C26H19F6N5O/c27-25(28,29)18-10-3-1-8-16(18)24(38)34-20-11-4-2-9-17(20)23-33-14-21(22(35-23)26(30,31)32)37-13-12-19(36-37)15-6-5-7-15/h1-4,8-15H,5-7H2,(H,34,38)
LUQXKTHONKKMOW-UHFFFAOYSA-N
FC(F)(F)C1=C(C=CC=C1)C(=O)NC1=C(C=CC=C1)C1=NC=C(N2C=CC(=N2)C2CCC2)C(=N1)C(F)(F)F
C26H19F6N5O
FC(F)(F)C1=C(C=CC=C1)C(=O)NC1=C(C=CC=C1)C1=NC=C(N2C=CC(=N2)C2CCC2)C(=N1)C(F)(F)F
null
N-{2-[5-(3-cyclobutyl-1H-pyrazol-1-yl)-4-(trifluoromethyl)pyrimidin-2-yl]phenyl}-2-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C38H30O11/c1-21(39)44-30-11-9-28(10-12-30)38-37(29-17-33(47-24(4)42)20-34(18-29)48-25(5)43)35-16-26(8-13-36(35)49-38)6-7-27-14-31(45-22(2)40)19-32(15-27)46-23(3)41/h6-20H,1-5H3/b7-6+
LUQXKZMIFFBEPL-VOTSOKGWSA-N
CC(=O)OC1=CC=C(C=C1)C1=C(C2=CC(\C=C\C3=CC(OC(C)=O)=CC(OC(C)=O)=C3)=CC=C2O1)C1=CC(OC(C)=O)=CC(OC(C)=O)=C1
C38H30O11
CC(=O)OC1=CC=C(C=C1)C1=C(C2=CC(C=CC3=CC(OC(C)=O)=CC(OC(C)=O)=C3)=CC=C2O1)C1=CC(OC(C)=O)=CC(OC(C)=O)=C1
[4-[3-(3,5-diacetyloxyphenyl)-5-[(E)-2-(3,5-diacetyloxyphenyl)ethenyl]-1-benzofuran-2-yl]phenyl] acetate
4-{3-[3,5-bis(acetyloxy)phenyl]-5-[(E)-2-[3,5-bis(acetyloxy)phenyl]ethenyl]-1-benzofuran-2-yl}phenyl acetate
null
null
null
InChI=1S/C23H22N2O7/c1-3-30-23(28)32-19-11-4-15(14-20(19)29-2)5-13-22(27)31-17-8-6-16(7-9-17)18-10-12-21(26)25-24-18/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,25,26)
LUQXTSNZIKOLGV-UHFFFAOYSA-N
CCOC(=O)OC1=C(OC)C=C(C=CC(=O)OC2=CC=C(C=C2)C2=NNC(=O)CC2)C=C1
C23H22N2O7
CCOC(=O)OC1=C(OC)C=C(C=CC(=O)OC2=CC=C(C=C2)C2=NNC(=O)CC2)C=C1
null
4-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl 3-{4-[(ethoxycarbonyl)oxy]-3-methoxyphenyl}prop-2-enoate
null
null
null
InChI=1S/C21H28Cl2N2O6/c1-14-10-15(22)17(16(23)11-14)18-19(26)21(4-6-24(7-5-21)31-13-29-3)25(20(18)27)8-9-30-12-28-2/h10-11,26H,4-9,12-13H2,1-3H3
LUQYPARCAFGKON-UHFFFAOYSA-N
COCOCCN1C(=O)C(=C(O)C11CCN(CC1)OCOC)C1=C(Cl)C=C(C)C=C1Cl
C21H28Cl2N2O6
COCOCCN1C(=O)C(=C(O)C11CCN(CC1)OCOC)C1=C(Cl)C=C(C)C=C1Cl
null
3-(2,6-dichloro-4-methylphenyl)-4-hydroxy-8-(methoxymethoxy)-1-[2-(methoxymethoxy)ethyl]-1,8-diazaspiro[4.5]dec-3-en-2-one
null
null
null
InChI=1S/C42H26N2O/c1-3-13-27(14-4-1)29-19-12-24-38-39(29)33-20-11-23-37(42(33)45-38)44-35-22-10-8-18-32(35)40-36(44)26-25-31-30-17-7-9-21-34(30)43(41(31)40)28-15-5-2-6-16-28/h1-26H/i1D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,17D,18D,19D,20D,21D,22D,23D,24D
LURCRQDMZQDDLH-OXSQUSJXSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2C(OC3=C(C([2H])=C([2H])C([2H])=C23)N2C3=C(C4=C([2H])C([2H])=C([2H])C([2H])=C24)C2=C(C=C3)C3=C([2H])C([2H])=C([2H])C([2H])=C3N2C2=CC=CC=C2)=C([2H])C([2H])=C1[2H]
C42H26N2O
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2C(OC3=C(C([2H])=C([2H])C([2H])=C23)N2C3=C(C4=C([2H])C([2H])=C([2H])C([2H])=C24)C2=C(C=C3)C3=C([2H])C([2H])=C([2H])C([2H])=C3N2C2=CC=CC=C2)=C([2H])C([2H])=C1[2H]
null
12-phenyl-5-{13-[(2,3,4,5,6-²H₅)phenyl](3,4,5,10,11,12-²H₆)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}(1,2,3,4,8,9,10,11-²H₈)-5H,12H-indolo[3,2-c]carbazole
null
null
null
InChI=1S/C25H28N4O5/c1-25(2,3)34-22(31)13-15-5-7-16(8-6-15)26-17-9-10-18-20(14-17)28(4)24(33)29(18)19-11-12-21(30)27-23(19)32/h5-10,14,19,26H,11-13H2,1-4H3,(H,27,30,32)
LURGCOKQGANLBD-UHFFFAOYSA-N
CC(C)(C)OC(=O)CC1=CC=C(C=C1)NC2=CC3=C(C=C2)N(C(=O)N3C)C4CCC(=O)NC4=O
C25H28N4O5
CC(C)(C)OC(=O)CC1=CC=C(C=C1)NC2=CC3=C(C=C2)N(C(=O)N3C)C4CCC(=O)NC4=O
tert-butyl 2-[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]amino]phenyl]acetate
tert-butyl 2-(4-{[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl]amino}phenyl)acetate
null
null
null
InChI=1S/C26H25ClF4N2O5/c1-5-6-9-36-25(35)16(4)37-22-10-17(8-7-14(22)2)38-23-12-21(20(28)11-19(23)27)33-24(34)15(3)18(13-32-33)26(29,30)31/h7-8,10-13,16H,5-6,9H2,1-4H3
LURGDAJIYQAFNH-UHFFFAOYSA-N
CCCCOC(=O)C(C)OC1=C(C)C=CC(OC2=C(Cl)C=C(F)C(=C2)N2N=CC(=C(C)C2=O)C(F)(F)F)=C1
C26H25ClF4N2O5
null
null
butyl 2-(5-{2-chloro-4-fluoro-5-[5-methyl-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]phenoxy}-2-methylphenoxy)propanoate
null
null
null
InChI=1S/C23H17F2N3O4/c24-21-9-5-4-8-17(21)18(11-22(29)32-14-15-6-2-1-3-7-15)20(12-26)19-10-16(28(30)31)13-27-23(19)25/h1-10,13,18,20H,11,14H2/t18-,20-/m1/s1
LURKPTJQLQHRBH-MQEFSVKASA-N
FC1=C(C=CC=C1)[C@@H](CC(=O)OCC1=CC=CC=C1)[C@@H](C#N)C1=C(F)N=CC(=C1)[N](=O)=O
C23H17F2N3O4
null
null
benzyl (3S,4R)-4-cyano-4-(2-fluoro-5-nitropyridin-3-yl)-3-(2-fluorophenyl)butanoate
null
null
null
InChI=1S/C20H19Br2F3N4OS/c1-9-8-29(4)28-16(9)12-6-14(21)13(15(22)7-12)5-10(2)26-19(30)17-18(20(23,24)25)27-11(3)31-17/h6-8,10H,5H2,1-4H3,(H,26,30)
LURRFAKZZPNLPJ-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(C=C1Br)C1=NN(C)C=C1C)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C20H19Br2F3N4OS
null
null
N-{1-[2,6-dibromo-4-(1,4-dimethyl-1H-pyrazol-3-yl)phenyl]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C14H11ClFN5O/c1-8-5-9(2)21(20-8)13-12(11(15)3-4-17-13)22-14-18-6-10(16)7-19-14/h3-7H,1-2H3
LURUCVNYALVJHG-UHFFFAOYSA-N
CC1=NN(C(C)=C1)C1=C(OC2=NC=C(F)C=N2)C(Cl)=CC=N1
C14H11ClFN5O
null
null
2-{[4-chloro-2-(3,5-dimethyl-1H-pyrazol-1-yl)pyridin-3-yl]oxy}-5-fluoropyrimidine
null
null
null
InChI=1S/C25H21Cl2F3N4O3/c1-15-7-8-19(12-21(15)32-33-22(35)13-37-20-5-3-2-4-6-20)34-14-24(25(28,29)30,31-23(34)36)16-9-17(26)11-18(27)10-16/h2-12,32H,13-14H2,1H3,(H,31,36)(H,33,35)
LURVJJCQBLJUIU-UHFFFAOYSA-N
CC1=C(NNC(=O)COC2=CC=CC=C2)C=C(C=C1)N1CC(NC1=O)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C25H21Cl2F3N4O3
null
null
N'-{5-[4-(3,5-dichlorophenyl)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]-2-methylphenyl}-2-phenoxyacetohydrazide
null
null
null
InChI=1S/C12H9F3N2O2/c1-19-12(18)8-9(16)6-4-5(13)2-3-7(6)17-10(8)11(14)15/h2-4,11H,1H3,(H2,16,17)
LURVPYFZPVADFX-UHFFFAOYSA-N
COC(=O)C1=C(N)C2=C(C=CC(F)=C2)N=C1C(F)F
C12H9F3N2O2
null
null
methyl 4-amino-2-(difluoromethyl)-6-fluoroquinoline-3-carboxylate
null
null
null
InChI=1S/C13H11ClN2O4S/c14-10-7-11(20-8-4-2-1-3-5-8)12(21(16,18)19)6-9(10)13(15)17/h1-7H,(H2,15,17)(H2,16,18,19)
LURXQORDXBQENM-UHFFFAOYSA-N
NC(=O)C1=CC(=C(OC2=CC=CC=C2)C=C1Cl)[S](N)(=O)=O
C13H11ClN2O4S
null
null
2-chloro-4-phenoxy-5-sulfamoylbenzamide
null
null
null
InChI=1S/C18H21N3O.C2H2O4/c22-18(13-16-5-2-1-3-6-16)21-11-9-20(10-12-21)15-17-7-4-8-19-14-17;3-1(4)2(5)6/h1-8,14H,9-13,15H2;(H,3,4)(H,5,6)
LURYGMRFRGRUOY-UHFFFAOYSA-N
C1CN(CCN1CC2=CN=CC=C2)C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O
C20H23N3O5
C1CN(CCN1CC2=CN=CC=C2)C(=O)CC3=CC=CC=C3.C(=O)(C(=O)O)O
oxalic acid;2-phenyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
2-phenyl-1-{4-[(pyridin-3-yl)methyl]piperazin-1-yl}ethan-1-one; oxalic acid
{"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0000089","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002363","...
null
null
InChI=1S/C19H18BrNO6/c1-13-3-7-15(8-4-13)17(22)26-11-19(20,21(24)25)12-27-18(23)16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
LUSBPGKKMVHZCH-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)OCC(Br)(COC(=O)C1=CC=C(C)C=C1)[N](=O)=O
C19H18BrNO6
CC1=CC=C(C=C1)C(=O)OCC(Br)(COC(=O)C1=CC=C(C)C=C1)N(=O)=O
null
2-bromo-3-(4-methylbenzoyloxy)-2-nitropropyl 4-methylbenzoate
null
null
null
InChI=1S/C30H32F2N6O2/c1-19(2)20-7-9-21(10-8-20)27-25(38-15-4-14-33-30(38)35-27)18-36-17-23-12-11-22(36)13-16-37(23)28(39)24-5-3-6-26(34-24)40-29(31)32/h3-10,14-15,19,22-23,29H,11-13,16-18H2,1-2H3/t22-,23-/m1/s1
LUSIVQBGKOXLGV-DHIUTWEWSA-N
[H][C@]12CC[C@]([H])(CCN1C(=O)C1=CC=CC(OC(F)F)=N1)N(CC1=C(N=C3N=CC=CN13)C1=CC=C(C=C1)C(C)C)C2
C30H32F2N6O2
[H]C12CCC([H])(CCN1C(=O)C1=CC=CC(OC(F)F)=N1)N(CC1=C(N=C3N=CC=CN13)C1=CC=C(C=C1)C(C)C)C2
null
(1R,5R)-2-[6-(difluoromethoxy)pyridine-2-carbonyl]-6-({2-[4-(propan-2-yl)phenyl]imidazo[1,2-a]pyrimidin-3-yl}methyl)-2,6-diazabicyclo[3.2.2]nonane
null
null
null
InChI=1S/C29H35NO7/c1-28(2)32-17-21(35-28)23-24(25-27(34-23)37-29(3,4)36-25)33-26(31)22(19-11-6-5-7-12-19)30-15-14-18-10-8-9-13-20(18)16-30/h5-13,21-25,27H,14-17H2,1-4H3/t21-,22+,23-,24+,25-,27-/m1/s1
LUSLAGMKIXLGGM-ACORAPQUSA-N
[H][C@@]1(COC(C)(C)O1)[C@@]1([H])O[C@]2([H])OC(C)(C)O[C@]2([H])[C@H]1OC(=O)[C@@H](N1CCC2=CC=CC=C2C1)C1=CC=CC=C1
C29H35NO7
[H]C1(COC(C)(C)O1)C1([H])OC2([H])OC(C)(C)OC2([H])C1OC(=O)C(N1CCC2=CC=CC=C2C1)C1=CC=CC=C1
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-phenylacetate
(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-tetrahydro-2H-furo[2,3-d][1,3]dioxol-6-yl (2S)-2-phenyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetate
null
null
null
InChI=1S/C20H16ClF2N5O2S/c1-11-6-12(10-31-11)14-8-24-18(7-16(14)21)30-9-15-13(19(22)23)4-3-5-17(15)28-20(29)27(2)25-26-28/h3-8,10,19H,9H2,1-2H3
LUSNRDZZLINBMH-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(Cl)=C(C=N2)C2=CSC(C)=C2)C(=CC=C1)C(F)F
C20H16ClF2N5O2S
null
null
1-[2-({[4-chloro-5-(5-methylthiophen-3-yl)pyridin-2-yl]oxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H21F3N6O3S/c1-4-14-10-11-27-12-16(14)15-8-9-20(28-21(15)35-23(24,25)26)34-13-17-18(6-5-7-19(17)36-3)32-22(33)31(2)29-30-32/h5-12H,4,13H2,1-3H3
LUSPIBSWFNFHLG-UHFFFAOYSA-N
CCC1=CC=NC=C1C1=CC=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)N=C1OC(F)(F)F
C23H21F3N6O3S
null
null
1-[2-({[4'-ethyl-2-(trifluoromethoxy)-[3,3'-bipyridin]-6-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H25Cl3N2O3/c1-34-22-8-7-19-13-21-20-15-24-23(35-16-36-24)14-18(20)10-12-33(21)27(28(29,30)31)25(19)26(22)32-11-9-17-5-3-2-4-6-17/h2-8,13-15,27,32H,9-12,16H2,1H3/t27-/m0/s1
LUSQPIJZZSQLDH-MHZLTWQESA-N
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3[C@@H]2C(Cl)(Cl)Cl)OCO5)NCCC6=CC=CC=C6
C28H25Cl3N2O3
COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3C2C(Cl)(Cl)Cl)OCO5)NCCC6=CC=CC=C6
(14S)-17-methoxy-N-(2-phenylethyl)-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-16-amine
(14S)-17-methoxy-N-(2-phenylethyl)-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁵,²⁰]henicosa-1(21),2,4(8),9,15,17,19-heptaen-16-amine
null
null
null
InChI=1S/C15H9F3N2O3/c16-15(17,18)14(5-3-10-4-7-22-8-10)13-11(2-1-6-19-13)20-12(21)9-23-14/h1-2,4,6-8H,9H2,(H,20,21)/t14-/m0/s1
LUSWBRDMAQGZJS-AWEZNQCLSA-N
FC(F)(F)[C@]1(OCC(=O)NC2=CC=CN=C12)C#CC1=COC=C1
C15H9F3N2O3
null
null
(5S)-5-[2-(furan-3-yl)ethynyl]-5-(trifluoromethyl)-1H,2H,3H,5H-pyrido[3,2-e][1,4]oxazepin-2-one
null
null
null
InChI=1S/C17H12BrCl2N7O/c1-9(25-17(28)14-15(18)23-3-2-22-14)4-13-10(6-21)5-11(7-24-13)27-8-12(19)16(20)26-27/h2-3,5,7-9H,4H2,1H3,(H,25,28)
LUSXZLSLSMTIIN-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C#N)N1C=C(Cl)C(Cl)=N1)NC(=O)C1=NC=CN=C1Br
C17H12BrCl2N7O
null
null
3-bromo-N-{1-[3-cyano-5-(3,4-dichloro-1H-pyrazol-1-yl)pyridin-2-yl]propan-2-yl}pyrazine-2-carboxamide
null
null
null
InChI=1S/C12F4N4.C10H8S4Se4/c13-9-7(5(1-17)2-18)10(14)12(16)8(11(9)15)6(3-19)4-20;1-2-16-8-7(15-1)11-5(12-8)6-13-9-10(14-6)18-4-3-17-9/h;1-4H2
LUSYAYAQBVBTMM-UHFFFAOYSA-N
C1C[Se]C2=C(SC(S2)=C2SC3=C(S2)[Se]CC[Se]3)[Se]1.FC1=C(F)C(=C(C#N)C#N)C(F)=C(F)C1=C(C#N)C#N
C22H8F4N4S4Se4
null
null
2-[4-(dicyanomethylidene)-2,3,5,6-tetrafluorocyclohexa-2,5-dien-1-ylidene]propanedinitrile; 2-{2H,5H,6H-[1,4]diselenino[2,3-d][1,3]dithiol-2-ylidene}-2H,5H,6H-[1,4]diselenino[2,3-d][1,3]dithiole
null
null
null
InChI=1S/C19H13F6N5O2S/c1-3-33(32)16-14(28-17-27-8-12(9-30(16)17)18(20,21)22)29(2)15(31)10-4-5-13(19(23,24)25)11(6-10)7-26/h4-6,8-9H,3H2,1-2H3
LUTBSJDVYVARGV-UHFFFAOYSA-N
CC[S](=O)C1=C(N=C2N=CC(=CN12)C(F)(F)F)N(C)C(=O)C1=CC(C#N)=C(C=C1)C(F)(F)F
C19H13F6N5O2S
null
null
3-cyano-N-[3-(ethanesulfinyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-methyl-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H21FN4/c1-2-12-25-26-22(16-27-14-13-24-17-27)20-11-10-19(15-21(20)23)9-8-18-6-4-3-5-7-18/h3-7,10-11,13-15,17,25H,2,12,16H2,1H3
LUTCZMYQYXKPTC-UHFFFAOYSA-N
CCCNN=C(CN1C=CN=C1)C1=C(F)C=C(C=C1)C#CC1=CC=CC=C1
C22H21FN4
null
null
1-{2-[2-fluoro-4-(2-phenylethynyl)phenyl]-2-(2-propylhydrazin-1-ylidene)ethyl}-1H-imidazole
null
null
null
InChI=1S/C23H17Cl2NO3S2/c1-29-22(28)20(26-21(27)15-5-3-2-4-6-15)23(30-18-11-7-16(24)8-12-18)31-19-13-9-17(25)10-14-19/h2-14H,1H3,(H,26,27)
LUTINOOUCKWLPI-UHFFFAOYSA-N
COC(=O)C(=C(SC1=CC=C(C=C1)Cl)SC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3
C23H17Cl2NO3S2
COC(=O)C(=C(SC1=CC=C(C=C1)Cl)SC2=CC=C(C=C2)Cl)NC(=O)C3=CC=CC=C3
methyl 2-benzamido-3,3-bis[(4-chlorophenyl)sulfanyl]prop-2-enoate
methyl 3,3-bis[(4-chlorophenyl)sulfanyl]-2-(phenylformamido)prop-2-enoate
null
null
null
InChI=1S/C29H33ClN7O3P/c1-39-23-13-22-24(40-16-18-15-36(17-8-9-17)10-11-37(18)22)12-21(23)33-29-34-27-26(19(30)14-31-27)28(35-29)32-20-6-4-5-7-25(20)41(2,3)38/h4-7,12-14,17-18H,8-11,15-16H2,1-3H3,(H3,31,32,33,34,35)/t18-/m1/s1
LUTIVMKTHBDSIM-GOSISDBHSA-N
COC1=CC2=C(C=C1NC3=NC4=C(C(=CN4)Cl)C(=N3)NC5=CC=CC=C5P(=O)(C)C)OC[C@@H]6N2CCN(C6)C7CC7
C29H33ClN7O3P
COC1=CC2=C(C=C1NC3=NC4=C(C(=CN4)Cl)C(=N3)NC5=CC=CC=C5P(=O)(C)C)OCC6N2CCN(C6)C7CC7
2-N-[(4aR)-3-cyclopropyl-9-methoxy-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]-5-chloro-4-N-(2-dimethylphosphorylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
5-chloro-N2-[(10R)-12-cyclopropyl-4-methoxy-8-oxa-1,12-diazatricyclo[8.4.0.0²,⁷]tetradeca-2,4,6-trien-5-yl]-N4-[2-(dimethylphosphoryl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
null
null
null
InChI=1S/C11H15BrFN3/c1-15-4-6-16(7-5-15)8-9-2-3-10(13)11(12)14-9/h2-3H,4-8H2,1H3
LUTJDVYRECCKQY-UHFFFAOYSA-N
CN1CCN(CC1)CC2=NC(=C(C=C2)F)Br
C11H15BrFN3
CN1CCN(CC1)CC2=NC(=C(C=C2)F)Br
1-[(6-bromo-5-fluoropyridin-2-yl)methyl]-4-methylpiperazine
1-[(6-bromo-5-fluoropyridin-2-yl)methyl]-4-methylpiperazine
null
null
null
InChI=1S/C15H14F3N5O3/c1-14(2,25-13(24)21-6-4-19)7-11-22-12(26-23-11)9-8-20-5-3-10(9)15(16,17)18/h3,5,8H,6-7H2,1-2H3,(H,21,24)
LUTLKUYUBAKQQR-UHFFFAOYSA-N
CC(C)(CC1=NOC(=N1)C1=CN=CC=C1C(F)(F)F)OC(=O)NCC#N
C15H14F3N5O3
null
null
2-methyl-1-{5-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazol-3-yl}propan-2-yl N-(cyanomethyl)carbamate
null
null
null
InChI=1S/C20H13ClN2O4/c1-23-14(11-6-7-15-16(8-11)26-10-25-15)9-17-18(20(23)24)19(22-27-17)12-4-2-3-5-13(12)21/h2-9H,10H2,1H3
LUTLTCWBCIRAHM-UHFFFAOYSA-N
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3Cl)C4=CC5=C(C=C4)OCO5
C20H13ClN2O4
CN1C(=CC2=C(C1=O)C(=NO2)C3=CC=CC=C3Cl)C4=CC5=C(C=C4)OCO5
6-(1,3-benzodioxol-5-yl)-3-(2-chlorophenyl)-5-methyl-[1,2]oxazolo[4,5-c]pyridin-4-one
6-(2H-1,3-benzodioxol-5-yl)-3-(2-chlorophenyl)-5-methyl-4H,5H-[1,2]oxazolo[4,5-c]pyridin-4-one
{"alternativeParents":["CHEMONTID:0000296","CHEMONTID:0001160","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000081","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:000415...
{"ca":1,"de":1,"ep":1,"jp":1,"us":1}
null
InChI=1S/C11H8N4S2/c12-11-14-7(6-13-15-11)8-3-4-10(17-8)9-2-1-5-16-9/h1-6H,(H2,12,14,15)
LUTOCKUURDXTES-UHFFFAOYSA-N
NC1=NN=CC(=N1)C1=CC=C(S1)C1=CC=CS1
C11H8N4S2
null
null
5-{[2,2'-bithiophen]-5-yl}-1,2,4-triazin-3-amine
null
null
null
InChI=1S/C11H11BrF5N3O2S2/c1-18-8(23)10(12,7-4-19-6-20-5-7)24(21,22)3-2-9(13,14)11(15,16)17/h4-6H,2-3H2,1H3,(H,18,23)
LUTPDIXUTHCDIX-UHFFFAOYSA-N
CNC(=S)C(Br)(C1=CN=CN=C1)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C11H11BrF5N3O2S2
CNC(=S)C(Br)(C1=CN=CN=C1)S(=O)(=O)CCC(F)(F)C(F)(F)F
null
2-bromo-N-methyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-2-(pyrimidin-5-yl)ethanethioamide
null
null
null
InChI=1S/C24H40N4O5Si/c1-23(2,3)32-22(30)26-18-14-17(27-28-25)19(29)21(33-34(7,8)24(4,5)6)20(18)31-15-16-12-10-9-11-13-16/h9-13,17-21,29H,14-15H2,1-8H3,(H,26,30)/t17-,18+,19+,20-,21-/m0/s1
LUTPGLIVLBKENX-ZPAWYTMASA-N
CC(C)(C)OC(=O)N[C@@H]1C[C@H](N=[N+]=[N-])[C@@H](O)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1OCC1=CC=CC=C1
C24H40N4O5Si
CC(C)(C)OC(=O)NC1CC(C(C(C1OCC2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)O)N=[N+]=[N-]
tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-2-phenylmethoxycyclohexyl]carbamate
tert-butyl N-[(1R,2S,3S,4R,5S)-5-azido-2-(benzyloxy)-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxycyclohexyl]carbamate
null
null
null
InChI=1S/C30H22Br2ClF2N5O3/c1-39-30(41)40(38-37-39)26-10-4-9-25(33)23(26)17-42-27-12-11-20(15-24(27)32)28(19-6-3-8-22(31)14-19)36-43-16-18-5-2-7-21(13-18)29(34)35/h2-15,29H,16-17H2,1H3
LUTQXHPLLMIKFF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Br)C=C(C=C2)C(=NOCC2=CC(=CC=C2)C(F)F)C2=CC(Br)=CC=C2)C(Cl)=CC=C1
C30H22Br2ClF2N5O3
null
null
1-[2-({2-bromo-4-[(3-bromophenyl)({[3-(difluoromethyl)phenyl]methoxy}imino)methyl]phenoxy}methyl)-3-chlorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H14FNO2/c1-16-12(15)10-8-9(13)4-5-11(10)14-6-2-3-7-14/h4-5,8H,2-3,6-7H2,1H3
LUTSTJQHGGQTIV-UHFFFAOYSA-N
COC(=O)C1=C(C=CC(F)=C1)N1CCCC1
C12H14FNO2
COC(=O)C1=C(C=CC(=C1)F)N2CCCC2
methyl 5-fluoro-2-pyrrolidin-1-ylbenzoate
methyl 5-fluoro-2-(pyrrolidin-1-yl)benzoate
null
null
null
InChI=1S/C21H16F4N4O2/c1-11-7-14(22)3-4-16(11)28-10-29(17-5-6-18(30)27-12(17)2)20(31)15-8-13(21(23,24)25)9-26-19(15)28/h3-9H,10H2,1-2H3,(H,27,30)
LUTWKERGCIAEAL-UHFFFAOYSA-N
CC1=C(C=CC(=C1)F)N2CN(C(=O)C3=C2N=CC(=C3)C(F)(F)F)C4=C(NC(=O)C=C4)C
C21H16F4N4O2
CC1=C(C=CC(=C1)F)N2CN(C(=O)C3=C2N=CC(=C3)C(F)(F)F)C4=C(NC(=O)C=C4)C
1-(4-fluoro-2-methylphenyl)-3-(2-methyl-6-oxo-1H-pyridin-3-yl)-6-(trifluoromethyl)-2H-pyrido[2,3-d]pyrimidin-4-one
5-[1-(4-fluoro-2-methylphenyl)-4-oxo-6-(trifluoromethyl)-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl]-6-methyl-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C23H20ClNO3/c1-14-11-12-16(13-15(14)2)23(25-19-9-4-5-10-20(19)27-3)21-17(22(26)28-23)7-6-8-18(21)24/h4-13,25H,1-3H3
LUTXVHSLGOEHBW-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C2(C3=C(C=CC=C3Cl)C(=O)O2)NC4=CC=CC=C4OC)C
C23H20ClNO3
CC1=C(C=C(C=C1)C2(C3=C(C=CC=C3Cl)C(=O)O2)NC4=CC=CC=C4OC)C
4-chloro-3-(3,4-dimethylphenyl)-3-(2-methoxyanilino)-2-benzofuran-1-one
4-chloro-3-(3,4-dimethylphenyl)-3-[(2-methoxyphenyl)amino]-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C11H9F3N4OS2/c1-6-4-20-10(16-6)21(19)5-7-8(3-15)18(2)17-9(7)11(12,13)14/h4H,5H2,1-2H3/t21-/m0/s1
LUTZGXPYAWEZAV-NRFANRHFSA-N
CN1N=C(C(C[S@](=O)C2=NC(C)=CS2)=C1C#N)C(F)(F)F
C11H9F3N4OS2
null
null
1-methyl-4-{[(S)-(4-methyl-1,3-thiazol-2-yl)sulfinyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C18H10BrF2N5O2/c19-12-8-23-18(24-9-12)27-13-6-11(10-4-2-1-3-5-10)7-22-14(13)16-15(17(20)21)25-26-28-16/h1-9,17H
LUUBLAMTGXFZCS-UHFFFAOYSA-N
FC(F)C1=C(ON=N1)C1=C(OC2=NC=C(Br)C=N2)C=C(C=N1)C1=CC=CC=C1
C18H10BrF2N5O2
null
null
5-bromo-2-({2-[4-(difluoromethyl)-1,2,3-oxadiazol-5-yl]-5-phenylpyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C31H38N6O2/c1-36-30-27(28(35-36)22-11-7-4-8-12-22)31(38)34-29(33-30)25-14-13-24(19-26(25)39-2)37-17-15-23(16-18-37)32-20-21-9-5-3-6-10-21/h3,5-6,9-10,13-14,19,22-23,32H,4,7-8,11-12,15-18,20H2,1-2H3,(H,33,34,38)
LUUFJGFHOGLAFW-UHFFFAOYSA-N
CN1C2=C(C(=N1)C3CCCCC3)C(=O)NC(=N2)C4=C(C=C(C=C4)N5CCC(CC5)NCC6=CC=CC=C6)OC
C31H38N6O2
CN1C2=C(C(=N1)C3CCCCC3)C(=O)NC(=N2)C4=C(C=C(C=C4)N5CCC(CC5)NCC6=CC=CC=C6)OC
6-[4-[4-(benzylamino)piperidin-1-yl]-2-methoxyphenyl]-3-cyclohexyl-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
6-{4-[4-(benzylamino)piperidin-1-yl]-2-methoxyphenyl}-3-cyclohexyl-1-methyl-1H,4H,7H-pyrazolo[3,4-d]pyrimidin-4-one
null
{"de":1,"jp":1,"cn":1,"ep":3,"us":2}
null
InChI=1S/C23H22N8O3S/c24-22-27-16-3-2-15(14-1-4-17-18(11-14)34-13-33-17)26-20(16)21(29-22)31-8-6-30(7-9-31)12-19(32)28-23-25-5-10-35-23/h1-5,10-11H,6-9,12-13H2,(H2,24,27,29)(H,25,28,32)
LUUFQSWANKDSOP-UHFFFAOYSA-N
C1CN(CCN1CC(=O)NC2=NC=CS2)C3=NC(=NC4=C3N=C(C=C4)C5=CC6=C(C=C5)OCO6)N
C23H22N8O3S
C1CN(CCN1CC(=O)NC2=NC=CS2)C3=NC(=NC4=C3N=C(C=C4)C5=CC6=C(C=C5)OCO6)N
2-[4-[2-amino-6-(1,3-benzodioxol-5-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
2-{4-[2-amino-6-(2H-1,3-benzodioxol-5-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl}-N-(1,3-thiazol-2-yl)acetamide
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001859","CHEMONTID:0002516","CHEMONTID:0000296","CHEMONTID:0003282","CHEMONTID:0003901","CHEMONTID:0001262","CHEMONTID:0003357","CHEMONTID:0000089","CHEMONTID:0002453","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:000223...
{"us":5,"wo":1}
null
InChI=1S/C48H42N2O6/c1-21(2)25-11-9-12-26(22(3)4)43(25)55-35-19-33-37-31(45(51)49-47(33)53)18-16-30-40-36(56-44-27(23(5)6)13-10-14-28(44)24(7)8)20-34-38-32(46(52)50-48(34)54)17-15-29(42(38)40)39(35)41(30)37/h9-24H,1-8H3,(H,49,51,53)(H,50,52,54)
LUUHEYQFJDVPND-UHFFFAOYSA-N
CC(C)C1=CC=CC(C(C)C)=C1OC1=C2C3=CC=C4C(=O)NC(=O)C5=CC(OC6=C(C=CC=C6C(C)C)C(C)C)=C(C6=CC=C7C(=O)NC(=O)C(=C1)C7=C26)C3=C45
C48H42N2O6
CC(C)C1=CC=CC(C(C)C)=C1OC1=C2C3=CC=C4C(=O)NC(=O)C5=CC(OC6=C(C=CC=C6C(C)C)C(C)C)=C(C6=CC=C7C(=O)NC(=O)C(=C1)C7=C26)C3=C45
null
11,22-bis[2,6-bis(propan-2-yl)phenoxy]-7,18-diazaheptacyclo[14.6.2.2²,⁵.0³,¹².0⁴,⁹.0¹³,²³.0²⁰,²⁴]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
null
null
null
InChI=1S/C32H35ClN6O6/c1-32(2,3)45-31(43)34-15-9-8-12-24(19-10-6-5-7-11-19)36-27(40)20-13-14-23(33)25(17-20)37-28(41)22-16-21-18-35-30(44-4)39-26(21)38-29(22)42/h5-7,10-11,13-14,16-18,24H,8-9,12,15H2,1-4H3,(H,34,43)(H,36,40)(H,37,41)(H,35,38,39,42)
LUUHVSVUZGOFQG-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCCCC(C1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)Cl)NC(=O)C3=CC4=CN=C(N=C4NC3=O)OC
C32H35ClN6O6
CC(C)(C)OC(=O)NCCCCC(C1=CC=CC=C1)NC(=O)C2=CC(=C(C=C2)Cl)NC(=O)C3=CC4=CN=C(N=C4NC3=O)OC
tert-butyl N-[5-[[4-chloro-3-[(2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carbonyl)amino]benzoyl]amino]-5-phenylpentyl]carbamate
tert-butyl N-{5-[(4-chloro-3-{2-methoxy-7-oxo-1H,7H-pyrido[2,3-d]pyrimidine-6-amido}phenyl)formamido]-5-phenylpentyl}carbamate
null
{"wo":1,"us":1}
null
InChI=1S/C12H15F3O2S/c1-8-2-4-9(5-3-8)18-7-10(11(17)6-16)12(13,14)15/h2-5,10-11,16-17H,6-7H2,1H3/t10-,11-/m1/s1
LUUMUEOVJVBWOZ-GHMZBOCLSA-N
CC1=CC=C(SC[C@H]([C@H](O)CO)C(F)(F)F)C=C1
C12H15F3O2S
CC1=CC=C(SCC(C(O)CO)C(F)(F)F)C=C1
null
(2S,3R)-4-[(4-methylphenyl)sulfanyl]-3-(trifluoromethyl)butane-1,2-diol
null
null
null
InChI=1S/C30H43NO3S2/c1-9-23(10-2)22(5)36-29(31-27-15-13-14-16-28(27)34-30(6,7)8)17-18-35-26-20-24(32-11-3)19-25(21-26)33-12-4/h13-23H,9-12H2,1-8H3/b18-17+,31-29?
LUUPQLOEDOIWMO-QSKMOLACSA-N
CCOC1=CC(S\C=C\C(SC(C)C(CC)CC)=NC2=C(OC(C)(C)C)C=CC=C2)=CC(OCC)=C1
C30H43NO3S2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(3,5-diethoxyphenyl)sulfanyl]-1-[(3-ethylpentan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C27H20ClN5O4S/c1-38(37)24-14-23(33(32-24)17-8-6-15-10-11-30-26(35)20(15)13-17)27(36)31-22-9-7-16(12-21(22)28)18-4-2-3-5-19(18)25(29)34/h2-14H,1H3,(H2,29,34)(H,30,35)(H,31,36)
LUURTWWXMFRXHZ-UHFFFAOYSA-N
C[S](=O)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)C(N)=O)C1=CC=C2C=CNC(=O)C2=C1
C27H20ClN5O4S
null
null
N-{2'-carbamoyl-3-chloro-[1,1'-biphenyl]-4-yl}-3-methanesulfinyl-1-(1-oxo-1,2-dihydroisoquinolin-7-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C15H16Cl2N2O3/c1-4-9-22-15(21)19(14(20)18(5-2)6-3)11-7-8-12(16)13(17)10-11/h1,7-8,10H,5-6,9H2,2-3H3
LUUSORFLLICKCD-UHFFFAOYSA-N
CCN(CC)C(=O)N(C(=O)OCC#C)C1=CC(Cl)=C(Cl)C=C1
C15H16Cl2N2O3
null
null
prop-2-yn-1-yl N-(3,4-dichlorophenyl)-N-(diethylcarbamoyl)carbamate
null
null
null
InChI=1S/C54H34N4/c1-4-16-36(17-5-1)51-48-30-29-45-44(24-14-25-46(45)50(48)47-23-12-13-26-49(47)55-51)42-32-41(40-28-27-35-15-10-11-22-39(35)31-40)33-43(34-42)54-57-52(37-18-6-2-7-19-37)56-53(58-54)38-20-8-3-9-21-38/h1-34H
LUUVFGJWCRXGLC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C4=C2C=CC5=C4C=CC=C5C6=CC(=CC(=C6)C7=CC8=CC=CC=C8C=C7)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
C54H34N4
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C4=C2C=CC5=C4C=CC=C5C6=CC(=CC(=C6)C7=CC8=CC=CC=C8C=C7)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]-6-phenylbenzo[k]phenanthridine
2-[3-(naphthalen-2-yl)-5-{6-phenylbenzo[k]phenanthridin-9-yl}phenyl]-4,6-diphenyl-1,3,5-triazine
null
{"us":1}
null
InChI=1S/C22H30Cl2N6O2S/c1-14-11-18(23)27-20(24)19(14)21(31)26-7-3-15(2)29-8-4-17(5-9-29)30(22(32)28-25)12-16-6-10-33-13-16/h6,10-11,13,15,17H,3-5,7-9,12,25H2,1-2H3,(H,26,31)(H,28,32)/t15-/m1/s1
LUUXIWNHHCKBOR-OAHLLOKOSA-N
CC1=CC(=NC(=C1C(=O)NCC[C@@H](C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)NN)Cl)Cl
C22H30Cl2N6O2S
CC1=CC(=NC(=C1C(=O)NCCC(C)N2CCC(CC2)N(CC3=CSC=C3)C(=O)NN)Cl)Cl
2,6-dichloro-N-[(3R)-3-[4-[hydrazinecarbonyl(thiophen-3-ylmethyl)amino]piperidin-1-yl]butyl]-4-methylpyridine-3-carboxamide
2,6-dichloro-N-[(3R)-3-{4-[(hydrazinecarbonyl)[(thiophen-3-yl)methyl]amino]piperidin-1-yl}butyl]-4-methylpyridine-3-carboxamide
{"intermediateNodes":["CHEMONTID:0001326"],"alternativeParents":["CHEMONTID:0003971","CHEMONTID:0004532","CHEMONTID:0004152","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0003888","CHEMONTID:0000097","CHEMONTID:0000114","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004...
{"us":3}
null
InChI=1S/C21H17BrF3N3O4S/c1-11-7-8-13(10-15(11)17(28-30-3)19(29)26-2)31-20-27-16(18(22)33-20)12-5-4-6-14(9-12)32-21(23,24)25/h4-10H,1-3H3,(H,26,29)/b28-17+
LUVIKDSERJDRRQ-OGLMXYFKSA-N
CNC(=O)C(=N\OC)\C1=C(C)C=CC(OC2=NC(=C(Br)S2)C2=CC(OC(F)(F)F)=CC=C2)=C1
C21H17BrF3N3O4S
CNC(=O)C(=NOC)C1=C(C)C=CC(OC2=NC(=C(Br)S2)C2=CC(OC(F)(F)F)=CC=C2)=C1
null
(2E)-2-[5-({5-bromo-4-[3-(trifluoromethoxy)phenyl]-1,3-thiazol-2-yl}oxy)-2-methylphenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C26H23F3N2O4/c1-4-34-26(33)23(14-31)24(35-25(32)15(2)3)12-21(17-9-19(28)11-20(29)10-17)22(13-30)16-6-5-7-18(27)8-16/h5-11,15,21-22H,4,12H2,1-3H3/b24-23+/t21-,22+/m0/s1
LUVIKMLEOIMVKW-LPDAEIKSSA-N
CCOC(=O)C(\C#N)=C(/C[C@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=CC(F)=CC(F)=C1)OC(=O)C(C)C
C26H23F3N2O4
null
null
ethyl (2E,5R,6S)-2,6-dicyano-5-(3,5-difluorophenyl)-6-(3-fluorophenyl)-3-[(2-methylpropanoyl)oxy]hex-2-enoate
null
null
null
InChI=1S/C41H62N4O11/c1-37(2,3)56-36(51)45-30-10-15-41(45,23-55-7)18-26(30)34(48)43-28-8-13-39(43,21-53-5)16-24(28)32(46)42-29-9-12-38(42,20-52-4)17-25(29)33(47)44-31-11-14-40(44,22-54-6)19-27(31)35(49)50/h24-31H,8-23H2,1-7H3,(H,49,50)/t24-,25-,26-,27-,28-,29-,30-,31-,38+,39+,40+,41+/m1/s1
LUVJKCLNQVLVSK-LSMDYLHESA-N
[H][C@@]12CC[C@@](COC)(C[C@H]1C(O)=O)N2C(=O)[C@@H]1C[C@]2(COC)CC[C@@]1([H])N2C(=O)[C@@H]1C[C@]2(COC)CC[C@@]1([H])N2C(=O)[C@@H]1C[C@]2(COC)CC[C@@]1([H])N2C(=O)OC(C)(C)C
C41H62N4O11
null
null
(1R,2R,4S)-7-[(1R,2R,4S)-7-[(1R,2R,4S)-7-[(1R,2R,4S)-7-[(tert-butoxy)carbonyl]-4-(methoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-4-(methoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-4-(methoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carbonyl]-4-(methoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
null
null
null
InChI=1S/C34H27ClFN5O2/c35-30-14-24(19-39-20-25-5-4-12-40-41-25)33(42-21-23-13-22(16-37)17-38-18-23)15-34(30)43-32-11-10-27-26(7-3-8-29(27)32)28-6-1-2-9-31(28)36/h1-9,12-15,17-18,32,39H,10-11,19-21H2/t32-/m0/s1
LUVJRHPCENZNJQ-YTTGMZPUSA-N
C1CC2=C(C=CC=C2[C@H]1OC3=C(C=C(C(=C3)OCC4=CC(=CN=C4)C#N)CNCC5=NN=CC=C5)Cl)C6=CC=CC=C6F
C34H27ClFN5O2
C1CC2=C(C=CC=C2C1OC3=C(C=C(C(=C3)OCC4=CC(=CN=C4)C#N)CNCC5=NN=CC=C5)Cl)C6=CC=CC=C6F
5-[[4-chloro-5-[[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy]-2-[(pyridazin-3-ylmethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
5-[(4-chloro-5-{[(1S)-4-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]oxy}-2-({[(pyridazin-3-yl)methyl]amino}methyl)phenoxy)methyl]pyridine-3-carbonitrile
null
null
null