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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/C20H17FN4O3S/c1-2-25-18-13(20(6-7-20)19(25)26)10-12(11-14(18)21)24-29(27,28)16-5-3-4-15-17(16)23-9-8-22-15/h3-5,8-11,24H,2,6-7H2,1H3
BTGWKZDQSWVUHX-UHFFFAOYSA-N
CCN1C(=O)C2(CC2)C2=CC(N[S](=O)(=O)C3=CC=CC4=C3N=CC=N4)=CC(F)=C12
C20H17FN4O3S
null
null
N-{1'-ethyl-7'-fluoro-2'-oxo-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl}quinoxaline-5-sulfonamide
null
null
null
InChI=1S/C27H27F3N4O4/c1-15(2)38-24-7-5-6-22(34-26(35)33(4)31-32-34)20(24)13-37-23-11-10-18(12-19(23)17-8-9-17)25-16(3)36-14-21(25)27(28,29)30/h5-7,10-12,14-15,17H,8-9,13H2,1-4H3
BTGWVPYLQHRUTC-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=C(C)OC=C1C(F)(F)F)C1CC1
C27H27F3N4O4
null
null
1-[2-({2-cyclopropyl-4-[2-methyl-4-(trifluoromethyl)furan-3-yl]phenoxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H21NO7/c1-9-15(17(23)26-5)10(2)19(16(9)18(24)27-6)13(20-11(3)21)7-12(22)8-14(19)25-4/h7-8H,1-6H3,(H,20,21)
BTHDAXMWWFGSMU-UHFFFAOYSA-N
COC(=O)C1=C(C)C2(C(C(=O)OC)=C1C)C(NC(C)=O)=CC(=O)C=C2OC
C19H21NO7
COC(=O)C1=C(C)C2(C(C(=O)OC)=C1C)C(NC(C)=O)=CC(=O)C=C2OC
null
1,3-dimethyl 6-acetamido-10-methoxy-2,4-dimethyl-8-oxospiro[4.5]deca-1,3,6,9-tetraene-1,3-dicarboxylate
null
null
null
InChI=1S/C30H35N7O6S2/c1-31-24(38)26(45-29(44)37(18-20-12-8-6-9-13-20)19-21-14-10-7-11-15-21)43-30(41)42-17-16-33(2)27-32-23-22(34(27)3)25(39)36(5)28(40)35(23)4/h6-15,26H,16-19H2,1-5H3,(H,31,38)
BTHDNUUCNFDFFF-UHFFFAOYSA-N
CNC(=O)C(OC(=O)OCCN(C)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C)SC(=S)N(CC1=CC=CC=C1)CC1=CC=CC=C1
C30H35N7O6S2
CNC(=O)C(OC(=O)OCCN(C)C1=NC2=C(N1C)C(=O)N(C)C(=O)N2C)SC(=S)N(CC1=CC=CC=C1)CC1=CC=CC=C1
null
2-[(dibenzylcarbamothioyl)sulfanyl]-N-methyl-2-[({2-[methyl(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]ethoxy}carbonyl)oxy]acetamide
null
null
null
InChI=1S/C29H32N4O3/c1-17-5-6-21(13-22(17)28(35)36)31-27(34)25-23(32-26(33-25)24-4-2-3-9-30-24)7-8-29-14-18-10-19(15-29)12-20(11-18)16-29/h2-6,9,13,18-20H,7-8,10-12,14-16H2,1H3,(H,31,34)(H,32,33)(H,35,36)
BTHGDEOFBBAAQP-UHFFFAOYSA-N
CC1=C(C=C(NC(=O)C2=C(CCC34CC5CC(CC(C5)C3)C4)NC(=N2)C2=CC=CC=N2)C=C1)C(O)=O
C29H32N4O3
CC1=C(C=C(NC(=O)C2=C(CCC34CC5CC(CC(C5)C3)C4)NC(=N2)C2=CC=CC=N2)C=C1)C(O)=O
5-[[5-[2-(1-adamantyl)ethyl]-2-pyridin-2-yl-1H-imidazole-4-carbonyl]amino]-2-methylbenzoic acid
5-{5-[2-(adamantan-1-yl)ethyl]-2-(pyridin-2-yl)-1H-imidazole-4-amido}-2-methylbenzoic acid
{"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0002631","CHEMONTID:0004817","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0002529","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0001663","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0000278","CHEMONTID:000032...
{"cn":1}
null
InChI=1S/C27H26Cl3N3O5/c1-27(2,3)23(25(35)36)33-24(34)18-10-7-15(14-5-8-17(38-4)9-6-14)11-21(18)31-26(37)32-22-19(29)12-16(28)13-20(22)30/h5-13,23H,1-4H3,(H,33,34)(H,35,36)(H2,31,32,37)/t23-/m1/s1
BTHGSVAMUUFNDI-HSZRJFAPSA-N
CC(C)(C)[C@@H](C(=O)O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)OC)NC(=O)NC3=C(C=C(C=C3Cl)Cl)Cl
C27H26Cl3N3O5
CC(C)(C)C(C(=O)O)NC(=O)C1=C(C=C(C=C1)C2=CC=C(C=C2)OC)NC(=O)NC3=C(C=C(C=C3Cl)Cl)Cl
(2S)-2-[[4-(4-methoxyphenyl)-2-[(2,4,6-trichlorophenyl)carbamoylamino]benzoyl]amino]-3,3-dimethylbutanoic acid
(2S)-2-[(4'-methoxy-3-{[(2,4,6-trichlorophenyl)carbamoyl]amino}-[1,1'-biphenyl]-4-yl)formamido]-3,3-dimethylbutanoic acid
{"alternativeParents":["CHEMONTID:0004310","CHEMONTID:0002402","CHEMONTID:0000041","CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003890","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:000113...
{"ca":1,"ep":1,"wo":1}
null
InChI=1S/C24H23F3N6O3/c1-5-21(36-12-17-15(3)7-6-8-19(17)33-23(34)32(4)30-31-33)28-29-22(24(25,26)27)18-13-35-20-10-9-14(2)11-16(18)20/h6-11,13H,5,12H2,1-4H3
BTHJHIFPPBZPGT-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(C1=COC2=CC=C(C)C=C12)C(F)(F)F
C24H23F3N6O3
null
null
[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[2,2,2-trifluoro-1-(5-methyl-1-benzofuran-3-yl)ethylidene]propanehydrazonate
null
null
null
InChI=1S/C26H38N6/c1-29(2)26-27-24-20-30(19-21-9-5-3-6-10-21)16-13-23(24)25(28-26)32-17-11-22(12-18-32)31-14-7-4-8-15-31/h3,5-6,9-10,22H,4,7-8,11-20H2,1-2H3
BTHKVIZMATTXHQ-UHFFFAOYSA-N
CN(C)C1=NC2=C(CCN(C2)CC3=CC=CC=C3)C(=N1)N4CCC(CC4)N5CCCCC5
C26H38N6
CN(C)C1=NC2=C(CCN(C2)CC3=CC=CC=C3)C(=N1)N4CCC(CC4)N5CCCCC5
7-benzyl-N,N-dimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-amine
7-benzyl-4-{[1,4'-bipiperidin]-1'-yl}-N,N-dimethyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-amine
{"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0002357","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001859","intermediateNodes":[],"kingdom":"CHEMONT...
{"jp":1}
null
InChI=1S/C32H34FN7O5/c1-32(2,3)45-30(42)35-20-12-18-13-22(20)44-23(41)11-8-16-6-9-17(10-7-16)24-25-27-21(39(5)31(43)40(18)27)14-34-29(25)36-26(24)19-15-38(4)37-28(19)33/h6-7,9-10,14-15,18,20,22H,8,11-13H2,1-5H3,(H,34,36)(H,35,42)/t18-,20-,22+/m0/s1
BTHRCXYSQCIYDJ-RCZSKKKRSA-N
CC(C)(C)OC(=O)N[C@H]1C[C@H]2C[C@H]1OC(=O)CCC3=CC=C(C=C3)C4=C(NC5=NC=C6C(=C45)N2C(=O)N6C)C7=CN(N=C7F)C
C32H34FN7O5
CC(C)(C)OC(=O)NC1CC2CC1OC(=O)CCC3=CC=C(C=C3)C4=C(NC5=NC=C6C(=C45)N2C(=O)N6C)C7=CN(N=C7F)C
tert-butyl N-[(10R,11S,13S)-22-(3-fluoro-1-methylpyrazol-4-yl)-16-methyl-8,15-dioxo-9-oxa-14,16,19,21-tetrazahexacyclo[12.8.2.22,5.110,13.017,24.020,23]heptacosa-1(22),2(27),3,5(26),17,19,23-heptaen-11-yl]carbamate
tert-butyl N-[(10R,11S,13S)-22-(3-fluoro-1-methyl-1H-pyrazol-4-yl)-16-methyl-8,15-dioxo-9-oxa-14,16,19,21-tetraazahexacyclo[12.8.2.2²,⁵.1¹⁰,¹³.0¹⁷,²⁴.0²⁰,²³]heptacosa-1(22),2,4,17(24),18,20(23),26-heptaen-11-yl]carbamate
null
null
null
InChI=1S/C26H20N4O2/c1-17-11-13-19(14-12-17)30-25(27-21-10-6-5-9-20(21)26(30)32)24-22(15-16-23(24)31)29-28-18-7-3-2-4-8-18/h2-16,24,28H,1H3
BTHUNUWLYHWCCS-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C(=O)C2=CC=CC=C2N=C1C1C(=O)C=CC1=NNC1=CC=CC=C1
C26H20N4O2
null
null
3-(4-methylphenyl)-2-[2-oxo-5-(2-phenylhydrazin-1-ylidene)cyclopent-3-en-1-yl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C14H8ClF3N2OS/c1-19-13(21)6-10(11-2-3-12(18)22-11)20(19)14-8(16)4-7(15)5-9(14)17/h2-6H,1H3
BTHXKHHUSOGPAZ-UHFFFAOYSA-N
CN1N(C(=CC1=O)C1=CC=C(F)S1)C1=C(F)C=C(Cl)C=C1F
C14H8ClF3N2OS
null
null
1-(4-chloro-2,6-difluorophenyl)-5-(5-fluorothiophen-2-yl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C20H30O6/c1-15(2)9-7-10-16(3)12-14-20(18(22)25-5,19(23)26-6)13-8-11-17(21)24-4/h8-9,11-12H,7,10,13-14H2,1-6H3/b11-8+,16-12+
BTIFDFLFNVMEQC-USFYMYEYSA-N
CC(=CCC/C(=C/CC(C/C=C/C(=O)OC)(C(=O)OC)C(=O)OC)/C)C
C20H30O6
CC(=CCCC(=CCC(CC=CC(=O)OC)(C(=O)OC)C(=O)OC)C)C
trimethyl (1E,6E)-7,11-dimethyldodeca-1,6,10-triene-1,4,4-tricarboxylate
1,4,4-trimethyl (1E)-4-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]but-1-ene-1,4,4-tricarboxylate
{"alternativeParents":["CHEMONTID:0001986","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001127","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMO...
null
null
InChI=1S/C27H22Cl3N3O2/c1-15-23(26(34)32-21-11-7-19(29)8-12-21)25(17-3-5-18(28)6-4-17)24(16(2)31-15)27(35)33-22-13-9-20(30)10-14-22/h3-14,25,31H,1-2H3,(H,32,34)(H,33,35)
BTIHZEUUJFWDIS-UHFFFAOYSA-N
CC1=C(C(C2=CC=C(Cl)C=C2)C(C(=O)NC2=CC=C(Cl)C=C2)=C(C)N1)C(=O)NC1=CC=C(Cl)C=C1
C27H22Cl3N3O2
CC1=C(C(C2=CC=C(Cl)C=C2)C(C(=O)NC2=CC=C(Cl)C=C2)=C(C)N1)C(=O)NC1=CC=C(Cl)C=C1
null
N3,4,N5-tris(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxamide
null
null
null
InChI=1S/C22H24N2S/c1-3-9-21(10-4-1)13-7-15-23-17-19-25-20-18-24-16-8-14-22-11-5-2-6-12-22/h1-16H,17-20H2
BTIJTMPWOAAUSZ-UHFFFAOYSA-N
C(CN=CC=CC1=CC=CC=C1)SCCN=CC=CC1=CC=CC=C1
C22H24N2S
null
null
(3-phenylprop-2-en-1-ylidene)[2-({2-[(3-phenylprop-2-en-1-ylidene)amino]ethyl}sulfanyl)ethyl]amine
null
null
null
InChI=1S/C54H32O/c1-3-16-37-33(13-1)15-11-25-42(37)51-43-20-7-9-22-45(43)52(46-23-10-8-21-44(46)51)49-32-36-28-27-35(31-48(36)40-18-5-6-19-41(40)49)38-24-12-26-50-53(38)47-30-29-34-14-2-4-17-39(34)54(47)55-50/h1-32H/i1D,3D,7D,8D,9D,10D,11D,13D,15D,16D,20D,21D,22D,23D,25D
BTIMCNJCQGERKK-RXTQEHOVSA-N
[2H]C1=C([2H])C2=C(C([2H])=C1[2H])C(=C([2H])C([2H])=C2[2H])C1=C2C([2H])=C([2H])C([2H])=C([2H])C2=C(C2=C3C=CC=CC3=C3C=C(C=CC3=C2)C2=C3C(OC4=C5C=CC=CC5=CC=C34)=CC=C2)C2=C1C([2H])=C([2H])C([2H])=C2[2H]
C54H32O
null
null
12-(9-{10-[(2,3,4,5,6,7,8-²H₇)naphthalen-1-yl](1,2,3,4,5,6,7,8-²H₈)anthracen-9-yl}phenanthren-3-yl)-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
null
null
null
InChI=1S/C32H35BrClN3O6Si/c1-42-24-9-5-21(6-10-24)19-35-14-13-32(29(30(35)38)25-11-7-22(33)17-28(25)37(40)41)26-18-23(34)8-12-27(26)36(31(32)39)20-43-15-16-44(2,3)4/h5-12,17-18,29H,13-16,19-20H2,1-4H3/t29-,32-/m1/s1
BTIQZJVHVYEPLN-VOQQNWBXSA-N
COC1=CC=C(CN2CC[C@@]3([C@@H](C2=O)C2=C(C=C(Br)C=C2)[N](=O)=O)C(=O)N(COCC[Si](C)(C)C)C2=CC=C(Cl)C=C32)C=C1
C32H35BrClN3O6Si
null
null
(3S,3'S)-3'-(4-bromo-2-nitrophenyl)-5-chloro-1'-[(4-methoxyphenyl)methyl]-1-{[2-(trimethylsilyl)ethoxy]methyl}-1,2-dihydrospiro[indole-3,4'-piperidine]-2,2'-dione
null
null
null
InChI=1S/C22H21F2N7O/c23-13-5-3-12(4-6-13)19-18(21-26-11-27-31(21)8-2-1-7-25)20-17-15(22(32)30-29-20)9-14(24)10-16(17)28-19/h3-6,9-11,18-19,28H,1-2,7-8,25H2,(H,30,32)/t18-,19-/m1/s1
BTISHIMHFDZQKA-RTBURBONSA-N
NCCCCN1N=CN=C1[C@@H]1[C@H](NC2=C3C(=CC(F)=C2)C(=O)NN=C13)C1=CC=C(F)C=C1
C22H21F2N7O
null
null
(11S,12R)-12-[1-(4-aminobutyl)-1H-1,2,4-triazol-5-yl]-7-fluoro-11-(4-fluorophenyl)-2,3,10-triazatricyclo[7.3.1.0⁵,¹³]trideca-1,5,7,9(13)-tetraen-4-one
null
null
null
InChI=1S/C28H24BNO3/c1-28(2,3)17-8-11-20-21-12-9-18(29(31)32)15-25(21)30(24(20)14-17)19-10-13-27-23(16-19)22-6-4-5-7-26(22)33-27/h4-16,31-32H,1-3H3
BTITXOBUDZEVKN-UHFFFAOYSA-N
CC(C)(C)C1=CC=C2C(=C1)N(C1=CC(=CC=C21)B(O)O)C1=CC=C2OC3=CC=CC=C3C2=C1
C28H24BNO3
null
null
(7-tert-butyl-9-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9H-carbazol-2-yl)boronic acid
null
null
null
InChI=1S/C55H33N3/c1-3-17-35(18-4-1)51-52(36-19-5-2-6-20-36)57-53-46(56-51)28-15-29-48(53)58-47-33-32-45-49(50(47)41-31-30-34-16-7-8-21-37(34)54(41)58)40-24-11-14-27-44(40)55(45)42-25-12-9-22-38(42)39-23-10-13-26-43(39)55/h1-33H
BTIVSCLZPWQDNR-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC2=C(N=C1C1=CC=CC=C1)C(=CC=C2)N1C2=CC=C3C(C4=CC=CC=C4C33C4=CC=CC=C4C4=CC=CC=C34)=C2C2=CC=C3C=CC=CC3=C12
C55H33N3
null
null
14'-(2,3-diphenylquinoxalin-5-yl)-14'-azaspiro[fluorene-9,9'-hexacyclo[11.11.0.0²,¹⁰.0³,⁸.0¹⁵,²⁴.0¹⁶,²¹]tetracosan]-1',3',5',7',10',12',15',17',19',21',23'-undecaene
null
null
null
InChI=1S/C10H9F3N6O3S/c1-23(20,21)9-14-3-6(16-9)19-4-5(2-15-19)7-17-8(22-18-7)10(11,12)13/h2,4,6H,3H2,1H3,(H,14,16)
BTIWAODNFUQPJW-UHFFFAOYSA-N
C[S](=O)(=O)C1=NCC(N1)N1C=C(C=N1)C1=NOC(=N1)C(F)(F)F
C10H9F3N6O3S
null
null
3-[1-(2-methanesulfonyl-4,5-dihydro-1H-imidazol-5-yl)-1H-pyrazol-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C29H31F4N5O/c1-18-23-17-35(2)34-27(23)37(16-20-6-3-4-8-24(20)29(31,32)33)28(39)38(18)21-12-14-36(15-13-21)26-22(19-10-11-19)7-5-9-25(26)30/h3-9,17-19,21H,10-16H2,1-2H3/t18-/m0/s1
BTIWIQGTJFYTOP-SFHVURJKSA-N
C[C@H]1C2=CN(N=C2N(C(=O)N1C3CCN(CC3)C4=C(C=CC=C4F)C5CC5)CC6=CC=CC=C6C(F)(F)F)C
C29H31F4N5O
CC1C2=CN(N=C2N(C(=O)N1C3CCN(CC3)C4=C(C=CC=C4F)C5CC5)CC6=CC=CC=C6C(F)(F)F)C
(4S)-5-[1-(2-cyclopropyl-6-fluorophenyl)piperidin-4-yl]-2,4-dimethyl-7-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrazolo[3,4-d]pyrimidin-6-one
(4S)-5-[1-(2-cyclopropyl-6-fluorophenyl)piperidin-4-yl]-2,4-dimethyl-7-{[2-(trifluoromethyl)phenyl]methyl}-2H,4H,5H,6H,7H-pyrazolo[3,4-d]pyrimidin-6-one
null
null
null
InChI=1S/C27H20Cl3F6N3O3/c1-12(23(40)38-13(2)26(31,32)33)37-24(41)18-8-7-17(15-5-3-4-6-16(15)18)21-11-25(42-39-21,27(34,35)36)14-9-19(28)22(30)20(29)10-14/h3-10,12-13H,11H2,1-2H3,(H,37,41)(H,38,40)
BTIYCDGIVGLQCP-UHFFFAOYSA-N
CC(NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=C(Cl)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2)C(=O)NC(C)C(F)(F)F
C27H20Cl3F6N3O3
CC(NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=C(Cl)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2)C(=O)NC(C)C(F)(F)F
null
2-({4-[5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]naphthalen-1-yl}formamido)-N-(1,1,1-trifluoropropan-2-yl)propanamide
null
null
null
InChI=1S/C35H31F2NO4/c1-22-11-14-25-7-4-5-10-29(25)31(22)33(39)38(21-28-17-18-30(42-28)32(36)37)20-23-12-15-24(16-13-23)26-8-6-9-27(19-26)35(2,3)34(40)41/h4-19,32H,20-21H2,1-3H3,(H,40,41)
BTIZPMLRXBBEJT-UHFFFAOYSA-N
CC1=C(C(=O)N(CC2=CC=C(O2)C(F)F)CC2=CC=C(C=C2)C2=CC(=CC=C2)C(C)(C)C(O)=O)C2=C(C=CC=C2)C=C1
C35H31F2NO4
CC1=C(C2=CC=CC=C2C=C1)C(=O)N(CC3=CC=C(C=C3)C4=CC(=CC=C4)C(C)(C)C(=O)O)CC5=CC=C(O5)C(F)F
2-[3-[4-[[[5-(difluoromethyl)furan-2-yl]methyl-(2-methylnaphthalene-1-carbonyl)amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
2-{4'-[(N-{[5-(difluoromethyl)furan-2-yl]methyl}-1-(2-methylnaphthalen-1-yl)formamido)methyl]-[1,1'-biphenyl]-3-yl}-2-methylpropanoic acid
null
null
null
InChI=1S/C14H12F5N3O4S/c1-3-27(24,25)9-6-7(14(17,18)19)4-5-8(9)10-11(23)22(2)13(21-20-10)26-12(15)16/h4-6,12H,3H2,1-2H3
BTJFXJAKUCCBFW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C1=NN=C(OC(F)F)N(C)C1=O
C14H12F5N3O4S
null
null
3-(difluoromethoxy)-6-[2-(ethanesulfonyl)-4-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1,2,4-triazin-5-one
null
null
null
InChI=1S/C28H27N3O3/c1-33-22-11-8-19(9-12-22)17-30-25-13-10-21(23-5-4-6-24(27(23)25)28(30)32)15-20-16-29-31(18-20)26-7-2-3-14-34-26/h4-6,8-13,16,18,26H,2-3,7,14-15,17H2,1H3
BTJICVSYFWAROC-UHFFFAOYSA-N
COC1=CC=C(C=C1)CN2C3=C4C(=C(C=C3)CC5=CN(N=C5)C6CCCCO6)C=CC=C4C2=O
C28H27N3O3
COC1=CC=C(C=C1)CN2C3=C4C(=C(C=C3)CC5=CN(N=C5)C6CCCCO6)C=CC=C4C2=O
1-[(4-methoxyphenyl)methyl]-6-[[1-(oxan-2-yl)pyrazol-4-yl]methyl]benzo[cd]indol-2-one
2-[(4-methoxyphenyl)methyl]-9-{[1-(oxan-2-yl)-1H-pyrazol-4-yl]methyl}-2-azatricyclo[6.3.1.0⁴,¹²]dodeca-1(11),4(12),5,7,9-pentaen-3-one
null
null
null
InChI=1S/C14H16O3S2/c15-8-11(7-14-18-4-1-5-19-14)10-2-3-12-13(6-10)17-9-16-12/h2-3,6-7,11,15H,1,4-5,8-9H2/t11-/m0/s1
BTJJTMYNXMKIEO-NSHDSACASA-N
OC[C@H](C=C1SCCCS1)C1=CC=C2OCOC2=C1
C14H16O3S2
OCC(C=C1SCCCS1)C1=CC=C2OCOC2=C1
null
(2R)-2-(2H-1,3-benzodioxol-5-yl)-3-(1,3-dithian-2-ylidene)propan-1-ol
null
null
null
InChI=1S/C23H23BrO3S/c1-4-12-9-15-17-19(22(12)27-15)21(26)18(20(17)25)16-10(2)23(28-11(16)3)13-7-5-6-8-14(13)24/h5-8,12,15,17,19,22,26H,4,9H2,1-3H3
BTJKVCYQCKHMGD-UHFFFAOYSA-N
CCC1CC2OC1C1C2C(=O)C(=C1O)C1=C(C)SC(=C1C)C1=C(Br)C=CC=C1
C23H23BrO3S
null
null
4-[5-(2-bromophenyl)-2,4-dimethylthiophen-3-yl]-8-ethyl-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C50H33N5/c1-32-24-40(27-42(25-32)47-22-23-51-31-52-47)37-20-18-33-16-17-34-19-21-38(29-45(34)44(33)28-37)41-26-39-14-8-9-15-43(39)46(30-41)50-54-48(35-10-4-2-5-11-35)53-49(55-50)36-12-6-3-7-13-36/h2-31H,1H3
BTJLAJHZXNWGMT-UHFFFAOYSA-N
CC1=CC(=CC(=C1)C1=NC=NC=C1)C1=CC2=C3C=C(C=CC3=CC=C2C=C1)C1=CC2=C(C=CC=C2)C(=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1
C50H33N5
null
null
2-(3-{6-[3-methyl-5-(pyrimidin-4-yl)phenyl]phenanthren-3-yl}naphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine
null
null
null
InChI=1S/C26H22ClF3N4O7/c27-18-11-15(22(36)31-12-14-4-3-5-16(35)10-14)8-9-17(18)23(37)33-20(24(38)39)13-32-25(40)34-19-6-1-2-7-21(19)41-26(28,29)30/h1-11,20,35H,12-13H2,(H,31,36)(H,33,37)(H,38,39)(H2,32,34,40)/t20-/m0/s1
BTJLBSJILBLPET-FQEVSTJZSA-N
OC(=O)[C@H](CNC(=O)NC1=C(OC(F)(F)F)C=CC=C1)NC(=O)C1=C(Cl)C=C(C=C1)C(=O)NCC1=CC(O)=CC=C1
C26H22ClF3N4O7
OC(=O)C(CNC(=O)NC1=C(OC(F)(F)F)C=CC=C1)NC(=O)C1=C(Cl)C=C(C=C1)C(=O)NCC1=CC(O)=CC=C1
null
(2S)-2-[(2-chloro-4-{[(3-hydroxyphenyl)methyl]carbamoyl}phenyl)formamido]-3-({[2-(trifluoromethoxy)phenyl]carbamoyl}amino)propanoic acid
null
null
null
InChI=1S/C15H18Br2N4O3S/c1-4-21-12(8-13(17)19-21)15(22)18-14-10(16)6-9(3)7-11(14)20-25(23,24)5-2/h6-8,20H,4-5H2,1-3H3,(H,18,22)
BTJOEVZFCMUVOD-UHFFFAOYSA-N
CCN1N=C(Br)C=C1C(=O)NC1=C(N[S](=O)(=O)CC)C=C(C)C=C1Br
C15H18Br2N4O3S
null
null
3-bromo-N-(2-bromo-6-ethanesulfonamido-4-methylphenyl)-1-ethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C11H13NO5/c1-15-10-4-2-8(3-5-10)11-16-6-9(7-17-11)12(13)14/h2-5,9,11H,6-7H2,1H3
BTJOFIJBHDNYOH-UHFFFAOYSA-N
COC1=CC=C(C=C1)C2OCC(CO2)[N+](=O)[O-]
C11H13NO5
COC1=CC=C(C=C1)C2OCC(CO2)[N+](=O)[O-]
2-(4-methoxyphenyl)-5-nitro-1,3-dioxane
2-(4-methoxyphenyl)-5-nitro-1,3-dioxane
null
null
null
InChI=1S/C28H30FNO4S/c1-4-22-16(3)35-28-26(22)25(17-8-10-19(29)11-9-17)23(27(30-28)18-6-7-18)13-12-20(31)14-21(32)15-24(33)34-5-2/h8-13,18,20,31H,4-7,14-15H2,1-3H3/b13-12+
BTJOTSMTLIZQND-OUKQBFOZSA-N
CCOC(=O)CC(=O)CC(O)\C=C\C1=C(N=C2SC(C)=C(CC)C2=C1C1=CC=C(F)C=C1)C1CC1
C28H30FNO4S
CCOC(=O)CC(=O)CC(O)C=CC1=C(N=C2SC(C)=C(CC)C2=C1C1=CC=C(F)C=C1)C1CC1
null
ethyl (6E)-7-[6-cyclopropyl-3-ethyl-4-(4-fluorophenyl)-2-methylthieno[2,3-b]pyridin-5-yl]-5-hydroxy-3-oxohept-6-enoate
null
null
null
InChI=1S/C30H37F3O2/c1-3-5-18-7-9-19(10-8-18)25-14-12-22(17-34-25)24-13-11-21-16-23-15-20(6-4-2)26(31)28(33)30(23)35-29(21)27(24)32/h11,13,15,18-19,22,25H,3-10,12,14,16-17H2,1-2H3/t18-,19-,22-,25+/m1/s1
BTJUDMHEHALYFR-YMTMGLMDSA-N
[H][C@@]1(CC[C@H](CCC)CC1)[C@]1([H])CC[C@H](CO1)C1=CC=C2CC3=CC(CCC)=C(F)C(F)=C3OC2=C1F
C30H37F3O2
null
null
3,4,5-trifluoro-2-propyl-6-[(3S,6S)-6-[(1s,4S)-4-propylcyclohexyl]oxan-3-yl]-9H-xanthene
null
null
null
InChI=1S/C15H13.3C5H5.U/c1-3-7-13(8-4-1)15(11-12-15)14-9-5-2-6-10-14;3*1-2-4-5-3-1;/h1-11H,12H2;3*1-5H;/q4*-1;+4
BTJVGNUKSHTDKP-UHFFFAOYSA-N
[U+4]123456789%10%11%12%13%14([CH-]%15CC%15(C%15=CC=CC=C%15)C%15=CC=CC=C%15)[CH-]%15[CH]1=[CH]2[CH]3=[CH]4%15.[CH-]51[CH]6=[CH]7[CH]8=[CH]91.[CH-]%101[CH]%11=[CH]%12[CH]%13=[CH]%141 |c:7,9,14,16,21,25,31,35,41,45,t:5,12,(4.64,8.02,;6.38,8.02,;7.04,9.15,;7.7,8.02,;7.7,7.15,;6.89,6.68,;6.89,5.73,;7.7,5.26,;8.52,5.73,;8.5...
C30H28U
null
null
1-(2,2-diphenylcyclopropan-1-uid-1-yl)-1-urana-1,1',1''-spiroter[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',2'',4,4',4''-hexaene-1,1,1,1-tetrakis(ylium)-6,6',6''-triuide
null
null
null
InChI=1S/C22H21Cl2F6N5O4S/c1-5-11(4)20(36)34-9-39-33-18(34)15-17(40(37)22(28,29)30)19(31-8-38-10(2)3)35(32-15)16-13(23)6-12(7-14(16)24)21(25,26)27/h6-8,10-11H,5,9H2,1-4H3/b31-8+
BTJVYEIRVJBFAV-OWNKRRAQSA-N
CCC(C)C(=O)N1CON=C1C1=NN(C(\N=C\OC(C)C)=C1[S](=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C22H21Cl2F6N5O4S
CCC(C)C(=O)N1CON=C1C1=NN(C(N=COC(C)C)=C1S(=O)C(F)(F)F)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
null
(E)-(propan-2-yl N-{1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-[4-(2-methylbutanoyl)-4,5-dihydro-1,2,4-oxadiazol-3-yl]-4-trifluoromethanesulfinyl-1H-pyrazol-5-yl}carboximidate)
null
null
null
InChI=1S/C17H14N2O3/c20-17(14-6-2-4-8-16(14)19(21)22)11-13-10-9-12-5-1-3-7-15(12)18-13/h1-10,17,20H,11H2
BTJXFIIVAGFXNK-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=CC=C3[N+](=O)[O-])O
C17H14N2O3
C1=CC=C2C(=C1)C=CC(=N2)CC(C3=CC=CC=C3[N+](=O)[O-])O
1-(2-nitrophenyl)-2-quinolin-2-ylethanol
1-(2-nitrophenyl)-2-(quinolin-2-yl)ethan-1-ol
null
null
null
InChI=1S/C23H25Br2NOS2/c1-16-9-11-19(12-10-16)29-22(26-17-5-3-6-18(15-17)27-2)13-14-28-23-20(24)7-4-8-21(23)25/h3-8,13-16,19H,9-12H2,1-2H3/b14-13+,26-22?
BTJYRLHRNUYLAV-YKQUCUQJSA-N
COC1=CC=CC(=C1)N=C(SC1CCC(C)CC1)\C=C\SC1=C(Br)C=CC=C1Br
C23H25Br2NOS2
null
null
(2E)-3-[(2,6-dibromophenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(4-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C31H34O7S/c1-21-14-28(38-27-10-12-39(34,35)13-11-27)15-22(2)30(21)24-5-3-4-23(16-24)18-37-26-8-6-25(7-9-26)31(17-29(32)33)19-36-20-31/h3-9,14-16,27H,10-13,17-20H2,1-2H3,(H,32,33)
BTKABEKHQWAKHH-UHFFFAOYSA-N
CC1=CC(OC2CC[S](=O)(=O)CC2)=CC(C)=C1C1=CC=CC(COC2=CC=C(C=C2)C2(CC(O)=O)COC2)=C1
C31H34O7S
CC1=CC(OC2CCS(=O)(=O)CC2)=CC(C)=C1C1=CC=CC(COC2=CC=C(C=C2)C2(CC(O)=O)COC2)=C1
2-[3-[4-[[3-[4-(1,1-dioxothian-4-yl)oxy-2,6-dimethylphenyl]phenyl]methoxy]phenyl]oxetan-3-yl]acetic acid
2-{3-[4-({4'-[(1,1-dioxo-1λ⁶-thian-4-yl)oxy]-2',6'-dimethyl-[1,1'-biphenyl]-3-yl}methoxy)phenyl]oxetan-3-yl}acetic acid
{"alternativeParents":["CHEMONTID:0002551","CHEMONTID:0004209","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001894","CHEMONTID:0000505","CHEMONTID:0000070","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"jp":1,"us":1,"wo":1}
null
InChI=1S/C16H14FNOS/c1-18-8-11-9-20-15-6-5-10(7-13(11)15)12-3-2-4-14(17)16(12)19/h2-7,9,18-19H,8H2,1H3
BTKASOUNVORKOL-UHFFFAOYSA-N
CNCC1=CSC2=CC=C(C=C12)C1=C(O)C(F)=CC=C1
C16H14FNOS
null
null
2-fluoro-6-{3-[(methylamino)methyl]-1-benzothiophen-5-yl}phenol
null
null
null
InChI=1S/C15H23N3O4S/c1-15(2,3)22-14(19)18-10-8-17(9-11-18)12-4-6-13(7-5-12)23(16,20)21/h4-7H,8-11H2,1-3H3,(H2,16,20,21)
BTKFKTXGBRPGSN-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)(=O)N
C15H23N3O4S
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC=C(C=C2)S(=O)(=O)N
tert-butyl 4-(4-sulfamoylphenyl)piperazine-1-carboxylate
tert-butyl 4-(4-sulfamoylphenyl)piperazine-1-carboxylate
null
null
null
InChI=1S/C20H23NO4S/c1-15-8-10-17(11-9-15)26(24,25)21-12-18(16-6-4-3-5-7-16)19(13-22)20(2,23)14-21/h3-11,13,18-19,23H,12,14H2,1-2H3/t18-,19-,20+/m1/s1
BTKFTWGILUXRFN-AQNXPRMDSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C[C@@H]([C@@H](C=O)[C@@](C)(O)C1)C1=CC=CC=C1
C20H23NO4S
null
null
(3R,4R,5S)-3-hydroxy-3-methyl-1-(4-methylbenzenesulfonyl)-5-phenylpiperidine-4-carbaldehyde
null
null
null
InChI=1S/C19H37NO/c1-3-5-7-10-16-11-8-14-19(20-16)15-9-13-18(21)17(19)12-6-4-2/h16-18,20-21H,3-15H2,1-2H3/t16-,17+,18+,19+/m0/s1
BTKHRQIWTGOESJ-GWYZVSMJSA-N
CCCCC[C@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2CCCC)N1
C19H37NO
CCCCCC1CCCC2(CCCC(O)C2CCCC)N1
null
(2S,6R,7S,8R)-7-butyl-2-pentyl-1-azaspiro[5.5]undecan-8-ol
null
null
null
InChI=1S/C20H24N2O3S2/c23-20(21-18-10-3-7-15-6-1-2-9-17(15)18)16-8-4-12-22(14-16)27(24,25)19-11-5-13-26-19/h1-2,5-6,9,11,13,16,18H,3-4,7-8,10,12,14H2,(H,21,23)
BTKLXNNNUGQDSP-UHFFFAOYSA-N
C1CC(C2=CC=CC=C2C1)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CS4
C20H24N2O3S2
C1CC(C2=CC=CC=C2C1)NC(=O)C3CCCN(C3)S(=O)(=O)C4=CC=CS4
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-1-(thiophene-2-sulfonyl)piperidine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002312","CHEMONTID:0001585","CHEMONTID:0000097","CHEMONTID:0001157","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Tetralin","3-piperidinecarboxamide",...
{"in":1,"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C15H8BrF2N3O4/c16-9-2-1-3-11(14(9)12-6-10(15(17)18)20-25-12)24-13-5-4-8(7-19-13)21(22)23/h1-7,15H
BTKMOGBERFTPNW-UHFFFAOYSA-N
FC(F)C1=NOC(=C1)C1=C(OC2=CC=C(C=N2)[N](=O)=O)C=CC=C1Br
C15H8BrF2N3O4
FC(F)C1=NOC(=C1)C1=C(OC2=CC=C(C=N2)N(=O)=O)C=CC=C1Br
null
2-{3-bromo-2-[3-(difluoromethyl)-1,2-oxazol-5-yl]phenoxy}-5-nitropyridine
null
null
null
InChI=1S/C17H28ClNO2Si/c1-8-19(9-2)16(20)14-11-10-13(18)12-15(14)21-22(6,7)17(3,4)5/h10-12H,8-9H2,1-7H3
BTKMRTHQKDBDGU-UHFFFAOYSA-N
CCN(CC)C(=O)C1=C(O[Si](C)(C)C(C)(C)C)C=C(Cl)C=C1
C17H28ClNO2Si
CCN(CC)C(=O)C1=C(C=C(C=C1)Cl)O[Si](C)(C)C(C)(C)C
2-[tert-butyl(dimethyl)silyl]oxy-4-chloro-N,N-diethylbenzamide
2-[(tert-butyldimethylsilyl)oxy]-4-chloro-N,N-diethylbenzamide
{"intermediateNodes":["CHEMONTID:0003096"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0004479","CHEMONTID:0001664","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0001516","CHEMONTID:0003...
null
null
InChI=1S/C22H22F3N3O3S/c1-5-32(30,31)20-9-8-16(13(2)3)27-21(20)15-12-28(4)18(10-19(15)29)17-7-6-14(11-26-17)22(23,24)25/h6-13H,5H2,1-4H3
BTKOZAKKDIXAJW-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)C(C)C)C1=CN(C)C(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
C22H22F3N3O3S
CCS(=O)(=O)C1=C(N=C(C=C1)C(C)C)C1=CN(C)C(=CC1=O)C1=CC=C(C=N1)C(F)(F)F
null
5-[3-(ethanesulfonyl)-6-(propan-2-yl)pyridin-2-yl]-1-methyl-5'-(trifluoromethyl)-1,4-dihydro-[2,2'-bipyridin]-4-one
null
null
null
InChI=1S/3Mn.2O.2H
BTKPQLTYJKHWRD-UHFFFAOYSA-N
[MnH]O[Mn]O[MnH]
H2Mn3O2
null
null
trimanganoxane
null
null
null
InChI=1S/C15H15Cl2N3O/c1-9-7-12(16)4-5-13(9)20(3)19-15(21)11-6-10(2)14(17)18-8-11/h4-8H,1-3H3,(H,19,21)
BTKRGSRXPYLTSN-UHFFFAOYSA-N
CN(NC(=O)C1=CN=C(Cl)C(C)=C1)C1=C(C)C=C(Cl)C=C1
C15H15Cl2N3O
null
null
6-chloro-N'-(4-chloro-2-methylphenyl)-N',5-dimethylpyridine-3-carbohydrazide
null
null
null
InChI=1S/C34H52I2N4O12/c1-47-31(43)9-15-39(16-10-32(44)48-2)19-13-37-29(41)7-5-21-51-27-23-26(36)28(24-25(27)35)52-22-6-8-30(42)38-14-20-40(17-11-33(45)49-3)18-12-34(46)50-4/h23-24H,5-22H2,1-4H3,(H,37,41)(H,38,42)
BTKSZWSTOGGUCI-UHFFFAOYSA-N
COC(=O)CCN(CCC(=O)OC)CCNC(=O)CCCOC1=CC(=C(C=C1I)OCCCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)I
C34H52I2N4O12
COC(=O)CCN(CCC(=O)OC)CCNC(=O)CCCOC1=CC(=C(C=C1I)OCCCC(=O)NCCN(CCC(=O)OC)CCC(=O)OC)I
methyl 3-[2-[4-[4-[4-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-4-oxobutoxy]-2,5-diiodophenoxy]butanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
methyl 3-{[2-(4-{4-[3-({2-[bis(3-methoxy-3-oxopropyl)amino]ethyl}carbamoyl)propoxy]-2,5-diiodophenoxy}butanamido)ethyl](3-methoxy-3-oxopropyl)amino}propanoate
null
null
null
InChI=1S/C10H10F3N5O4S/c1-18(2)7(19)4-23(14,20)6-3-5(21-16-6)8-15-9(22-17-8)10(11,12)13/h3,14H,4H2,1-2H3
BTKXDZOZAFFSGR-UHFFFAOYSA-N
CN(C)C(=O)C[S](=N)(=O)C1=NOC(=C1)C1=NOC(=N1)C(F)(F)F
C10H10F3N5O4S
null
null
2-[imino(oxo){5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2-oxazol-3-yl}-λ⁶-sulfanyl]-N,N-dimethylacetamide
null
null
null
InChI=1S/C51H73N11O14/c1-25(2)19-35(57-44(68)28(6)55-46(70)38(23-40(53)64)60-45(69)34(17-18-41(65)66)56-50(74)42(29(7)63)62-43(67)27(5)52)47(71)59-37(21-30-13-9-8-10-14-30)49(73)58-36(20-26(3)4)48(72)61-39(51(75)76)22-31-24-54-33-16-12-11-15-32(31)33/h8-16,24-29,34-39,42,54,63H,17-23,52H2,1-7H3,(H2,53,64)(H,55,70)(H,56...
BTKYUMWRLMBBTB-VLKOCOBQSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C51H73N11O14
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-aminopropanamido]-3-hydroxybutanamido]-4-{[(1S)-2-carbamoyl-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H23F3N6O2S/c1-5-17-20(21(30(3)27-17)34-23(24,25)26)15-10-11-19(14(2)12-15)35-13-16-8-6-7-9-18(16)32-22(33)31(4)28-29-32/h6-12H,5,13H2,1-4H3
BTKZZOVIUDJSQL-UHFFFAOYSA-N
CCC1=NN(C)C(OC(F)(F)F)=C1C1=CC(C)=C(SCC2=C(C=CC=C2)N2N=NN(C)C2=O)C=C1
C23H23F3N6O2S
null
null
1-{2-[({4-[3-ethyl-1-methyl-5-(trifluoromethoxy)-1H-pyrazol-4-yl]-2-methylphenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H26Cl2F2N2O2/c1-13-10-17(27)21(18(28)11-13)25(32)20-14(2)30-31(3)24(20)22-16(26)8-9-19(23(22)29)33-12-15-6-4-5-7-15/h8-11,15,25,32H,4-7,12H2,1-3H3
BTLHGESANOMBJD-UHFFFAOYSA-N
CN1N=C(C)C(C(O)C2=C(Cl)C=C(C)C=C2F)=C1C1=C(F)C(OCC2CCCC2)=CC=C1Cl
C25H26Cl2F2N2O2
null
null
{5-[6-chloro-3-(cyclopentylmethoxy)-2-fluorophenyl]-1,3-dimethyl-1H-pyrazol-4-yl}(2-chloro-6-fluoro-4-methylphenyl)methanol
null
null
null
InChI=1S/C51H30N4OS/c1-2-11-31(12-3-1)32-21-23-33(24-22-32)34-25-27-35(28-26-34)49-52-50(42-17-10-16-40-37-14-5-8-19-44(37)56-47(40)42)54-51(53-49)55-43-18-7-4-13-36(43)39-29-30-41-38-15-6-9-20-45(38)57-48(41)46(39)55/h1-30H
BTLHXCUNZNRTAA-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2S1
C51H30N4OS
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=C1C1=C(C=C2)C2=CC=CC=C2S1
null
20-[4-(4-{[1,1'-biphenyl]-4-yl}phenyl)-6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-1,3,5-triazin-2-yl]-3-thia-20-azapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaene
null
null
null
InChI=1S/C23H17Br2N3O/c1-15-13-26-28(14-15)22-11-10-16(12-20(22)25)17-6-3-5-9-21(17)27-23(29)18-7-2-4-8-19(18)24/h2-14H,1H3,(H,27,29)
BTLHZRVXURIZFZ-UHFFFAOYSA-N
CC1=CN(N=C1)C1=C(Br)C=C(C=C1)C1=C(NC(=O)C2=C(Br)C=CC=C2)C=CC=C1
C23H17Br2N3O
null
null
2-bromo-N-[3'-bromo-4'-(4-methyl-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]benzamide
null
null
null
InChI=1S/C24H24F4N6O2/c1-4-7-19-21(25)22(30-33(19)5-2)15-10-11-20(17(12-15)24(26,27)28)36-13-16-14(3)8-6-9-18(16)34-23(35)29-31-32-34/h6,8-12H,4-5,7,13H2,1-3H3,(H,29,32,35)
BTLLNABPSZPHTJ-UHFFFAOYSA-N
CCCC1=C(F)C(=NN1CC)C1=CC(=C(OCC2=C(C=CC=C2C)N2N=NNC2=O)C=C1)C(F)(F)F
C24H24F4N6O2
null
null
1-(2-{[4-(1-ethyl-4-fluoro-5-propyl-1H-pyrazol-3-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-methylphenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H21N/c1-3-8-18(9-4-1)14-16-20-12-7-13-21(22-20)17-15-19-10-5-2-6-11-19/h1-13H,14-17H2/i16D
BTLPCKQSQHIHRK-QNLPYAOMSA-N
[2H]C(CC1=CC=CC=C1)C1=CC=CC(CCC2=CC=CC=C2)=N1
C21H21N
null
null
2-[2-phenyl(1-²H₁)ethyl]-6-(2-phenylethyl)pyridine
null
null
null
InChI=1S/C8H16O2.Cu/c1-4-8(5-2,6-3)7(9)10;/h4-6H2,1-3H3,(H,9,10);
BTLPIUNWNPGDIP-UHFFFAOYSA-N
CCC(CC)(CC)C(=O)O.[Cu]
C8H16CuO2
CCC(CC)(CC)C(=O)O.[Cu]
copper;2,2-diethylbutanoic acid
2,2-diethylbutanoic acid copper
null
null
null
InChI=1S/C22H17F5N6O4/c1-32-21(34)33(31-30-32)17-5-3-4-15(22(25,26)27)14(17)11-36-18-7-6-13(19(29-18)37-20(23)24)16-10-12(35-2)8-9-28-16/h3-10,20H,11H2,1-2H3
BTLRCRULQHBVMK-UHFFFAOYSA-N
COC1=CC=NC(=C1)C1=CC=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)N=C1OC(F)F
C22H17F5N6O4
null
null
1-[2-({[2'-(difluoromethoxy)-4-methoxy-[2,3'-bipyridin]-6'-yl]oxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H27F3N2O4S/c1-7-29-21(30)19(17(12-28-29)33-22(31)13(2)3)18-16-10-15(32-6)9-8-14(16)11-23(4,5)20(18)34-24(25,26)27/h8-10,12-13H,7,11H2,1-6H3
BTMAFQRXMGKEJD-UHFFFAOYSA-N
CCN1N=CC(OC(=O)C(C)C)=C(C1=O)C1=C(SC(F)(F)F)C(C)(C)CC2=CC=C(OC)C=C12
C24H27F3N2O4S
null
null
1-ethyl-5-{7-methoxy-3,3-dimethyl-2-[(trifluoromethyl)sulfanyl]-3,4-dihydronaphthalen-1-yl}-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C36H61N15O12/c1-18(46-29(57)21(8-4-12-43-36(40)41)48-26(53)17-44-25(52)16-45-28(56)20(37)7-3-11-42-35(38)39)32(60)50-13-5-9-23(50)30(58)47-19(2)33(61)51-14-6-10-24(51)31(59)49-22(34(62)63)15-27(54)55/h18-24H,3-17,37H2,1-2H3,(H,44,52)(H,45,56)(H,46,57)(H,47,58)(H,48,53)(H,49,59)(H,54,55)(H,62,63)(H4,38,39,42)(H...
BTMDVGYBJDIMQN-LQDRYOBXSA-N
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(O)=O
C36H61N15O12
null
null
(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}acetamido)-5-carbamimidamidopentanamido]propanoyl]pyrrolidin-2-yl]formamido}propanoyl]pyrrolidin-2-yl]formamido}butanedioic acid
null
null
null
InChI=1S/C25H33N3O/c1-6-9-10-19(7-2)28-23(8-3)27-24-21(14-17(5)26-25(24)28)20-15-18-11-12-29-22(18)13-16(20)4/h13-15,19H,6-12H2,1-5H3
BTMDYKHVGOHCDP-UHFFFAOYSA-N
CCCCC(CC)N1C(CC)=NC2=C(C=C(C)N=C12)C1=C(C)C=C2OCCC2=C1
C25H33N3O
null
null
2-ethyl-3-(heptan-3-yl)-5-methyl-7-(6-methyl-2,3-dihydro-1-benzofuran-5-yl)-3H-imidazo[4,5-b]pyridine
null
null
null
InChI=1S/C20H24Cl2FN3O/c1-12-3-5-13(6-4-12)17-18(20(22)26-25-19(17)21)15-8-7-14(11-16(15)23)27-10-9-24-2/h7-8,11-13,24H,3-6,9-10H2,1-2H3
BTMFNNKXKFIKCJ-UHFFFAOYSA-N
CNCCOC1=CC(F)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1CCC(C)CC1
C20H24Cl2FN3O
null
null
(2-{4-[3,6-dichloro-5-(4-methylcyclohexyl)pyridazin-4-yl]-3-fluorophenoxy}ethyl)(methyl)amine
null
null
null
InChI=1S/C25H25ClF2N4O4S/c1-5-7-15-13-37-23(22(15)34-4)16-10-14(2)21(11-18(16)26)35-12-17-19(32-25(33)31(3)29-30-32)8-6-9-20(17)36-24(27)28/h6,8-11,13,24H,5,7,12H2,1-4H3
BTMFWIGYJSOXSQ-UHFFFAOYSA-N
CCCC1=CSC(=C1OC)C1=CC(C)=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=C1Cl
C25H25ClF2N4O4S
null
null
1-(2-{[5-chloro-4-(3-methoxy-4-propylthiophen-2-yl)-2-methylphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H12N4/c1-10-2-5-12(6-3-10)17-15-18-13-7-4-11(9-16)8-14(13)19-15/h2-8H,1H3,(H2,17,18,19)
BTMILTGAEMVSJA-UHFFFAOYSA-N
CC1=CC=C(C=C1)NC2=NC3=C(N2)C=C(C=C3)C#N
C15H12N4
Cc1ccc(Nc2nc3ccc(C#N)cc3[nH]2)cc1
2-(4-methylanilino)-3H-benzimidazole-5-carbonitrile
2-[(4-methylphenyl)amino]-1H-1,3-benzodiazole-5-carbonitrile
{"alternativeParents":["CHEMONTID:0000284","CHEMONTID:0001091","CHEMONTID:0001225","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0000294","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
null
null
InChI=1S/C19H22O5/c1-4-23-18(21)15-12(3)11-14(20)17(19(22)24-5-2)16(15)13-9-7-6-8-10-13/h6-11,15-17H,4-5H2,1-3H3
BTMLEGNAFVZYJO-UHFFFAOYSA-N
CCOC(=O)C1C(C(C(=O)C=C1C)C(=O)OCC)C2=CC=CC=C2
C19H22O5
CCOC(=O)C1C(C(C(=O)C=C1C)C(=O)OCC)C2=CC=CC=C2
diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
1,3-diethyl 4-methyl-6-oxo-2-phenylcyclohex-4-ene-1,3-dicarboxylate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0002279","CHEMONTID:0000133","CHEMONTID:0001238","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004325","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003487"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic com...
null
null
InChI=1S/C28H29F3N6O2/c1-7-14-36-26(17(3)4)18(5)25(32-36)20-12-13-24(22(15-20)28(29,30)31)39-16-21-19(8-2)10-9-11-23(21)37-27(38)35(6)33-34-37/h1,9-13,15,17H,8,14,16H2,2-6H3
BTMLMRLNKJYYIM-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C1=NN(CC#C)C(C(C)C)=C1C)C(F)(F)F
C28H29F3N6O2
null
null
1-[3-ethyl-2-({4-[4-methyl-1-(prop-2-yn-1-yl)-5-(propan-2-yl)-1H-pyrazol-3-yl]-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C12H13BrCl3O4P/c1-3-18-21(17,19-4-2)20-11(12(13)16)9-6-5-8(14)7-10(9)15/h5-7H,3-4H2,1-2H3
BTMMEKAHNQUEDL-UHFFFAOYSA-N
CCO[P](=O)(OCC)OC(=C(Cl)Br)C1=C(Cl)C=C(Cl)C=C1
C12H13BrCl3O4P
null
null
2-bromo-2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate
null
null
null
InChI=1S/C23H29O5P/c1-18(2)9-8-16-29(25,28-22-14-12-20(13-15-22)19(3)4)27-17-26-23(24)21-10-6-5-7-11-21/h5-7,9-15,19H,8,16-17H2,1-4H3
BTMQGHFNEITGGO-UHFFFAOYSA-N
CC(C)C1=CC=C(O[P](=O)(CCC=C(C)C)OCOC(=O)C2=CC=CC=C2)C=C1
C23H29O5P
CC(C)C1=CC=C(OP(=O)(CCC=C(C)C)OCOC(=O)C2=CC=CC=C2)C=C1
null
{[(4-methylpent-3-en-1-yl)[4-(propan-2-yl)phenoxy]phosphoryl]oxy}methyl benzoate
null
null
null
InChI=1S/C39H67N11O15/c1-6-19(4)30(49-36(61)25(16-51)48-35(60)24(14-18(2)3)47-33(58)21-8-7-13-42-21)37(62)46-23(10-12-28(41)55)34(59)50-31(20(5)53)38(63)45-22(9-11-27(40)54)32(57)43-15-29(56)44-26(17-52)39(64)65/h18-26,30-31,42,51-53H,6-17H2,1-5H3,(H2,40,54)(H2,41,55)(H,43,57)(H,44,56)(H,45,63)(H,46,62)(H,47,58)(H,48,6...
BTMSNFALMBPKNX-JDGGZHKOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(O)=O
C39H67N11O15
null
null
(2S)-2-{2-[(2S)-4-carbamoyl-2-[(2S,3R)-2-[(2S)-4-carbamoyl-2-[(2S,3S)-2-[(2S)-3-hydroxy-2-[(2S)-4-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]propanamido]-3-methylpentanamido]butanamido]-3-hydroxybutanamido]butanamido]acetamido}-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H13N3O4/c1-4-12-5-6-13-7-8-14(10-21)17(15(13)9-12)18-16(27-20(25)26-3)11-22-23(2)19(18)24/h1,5-9,11H,2-3H3
BTMUAWPHNJHHTP-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(C=CC2=C1C=C(C=C2)C#C)C#N
C20H13N3O4
null
null
5-(2-cyano-7-ethynylnaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H18Cl2N4O3S/c1-8-13(20-21(2)16(8)26(3)25)14-10(17)6-11(18)15-19-9(7-22(14)15)4-5-12(23)24/h6,9H,4-5,7H2,1-3H3,(H,23,24)
BTMWHLFDCLIUOK-UHFFFAOYSA-N
CN1N=C(C(C)=C1[S](C)=O)C1=C(Cl)C=C(Cl)C2=NC(CCC(O)=O)CN12
C16H18Cl2N4O3S
null
null
3-[6,8-dichloro-5-(5-methanesulfinyl-1,4-dimethyl-1H-pyrazol-3-yl)-2H,3H-imidazo[1,2-a]pyridin-2-yl]propanoic acid
null
null
null
InChI=1S/2C20H32N2O2.C2H2O4/c2*1-7-14-24-19-17(15(4)5)11-10-16(6)18(19)20(23)21-12-13-22(8-2)9-3;3-1(4)2(5)6/h2*7,10-11,15H,1,8-9,12-14H2,2-6H3,(H,21,23);(H,3,4)(H,5,6)
BTMXMHCLCGNVOZ-UHFFFAOYSA-N
CCN(CC)CCNC(=O)C1=C(OCC=C)C(=CC=C1C)C(C)C.CCN(CC)CCNC(=O)C1=C(OCC=C)C(=CC=C1C)C(C)C.OC(=O)C(O)=O
C42H66N4O8
null
null
bis(N-[2-(diethylamino)ethyl]-6-methyl-2-(prop-2-en-1-yloxy)-3-(propan-2-yl)benzamide); oxalic acid
null
null
null
InChI=1S/C22H29NS2/c1-6-11-25-20-13-23-10-9-19(20)22(14-24-15-22)18-8-7-17(12-16(18)2)21(3,4)5/h7-10,12-13H,6,11,14-15H2,1-5H3
BTMZSLZYDZVWIG-UHFFFAOYSA-N
CCCSC1=CN=CC=C1C1(CSC1)C1=C(C)C=C(C=C1)C(C)(C)C
C22H29NS2
null
null
4-[3-(4-tert-butyl-2-methylphenyl)thietan-3-yl]-3-(propylsulfanyl)pyridine
null
null
null
InChI=1S/C28H39NO4S2/c1-5-7-13-28(6-2)19-35(31,32)26-23(17-21(18-24(26)34-4)29-14-8-9-15-29)25(27(28)30)20-11-10-12-22(16-20)33-3/h10-12,16-18,25,27,30H,5-9,13-15,19H2,1-4H3/t25-,27-,28-/m1/s1
BTNBELIRHXPHPI-BIYCFNCWSA-N
CCCC[C@]1(CC)C[S](=O)(=O)C2=C(SC)C=C(C=C2[C@H]([C@H]1O)C1=CC(OC)=CC=C1)N1CCCC1
C28H39NO4S2
CCCCC1(CC)CS(=O)(=O)C2=C(SC)C=C(C=C2C(C1O)C1=CC(OC)=CC=C1)N1CCCC1
null
(3S,4R,5R)-3-butyl-3-ethyl-4-hydroxy-5-(3-methoxyphenyl)-9-(methylsulfanyl)-7-(pyrrolidin-1-yl)-2,3,4,5-tetrahydro-1λ⁶-benzothiepine-1,1-dione
null
null
null
InChI=1S/C14H7Cl3FN3O2S/c15-10-5-8(6-11(16)14(10)17)12-2-4-20-21(12)24(22,23)13-7-9(18)1-3-19-13/h1-7H
BTNBLLLMCYWQTD-UHFFFAOYSA-N
FC1=CC=NC(=C1)[S](=O)(=O)N1N=CC=C1C1=CC(Cl)=C(Cl)C(Cl)=C1
C14H7Cl3FN3O2S
null
null
4-fluoro-2-{[5-(3,4,5-trichlorophenyl)-1H-pyrazol-1-yl]sulfonyl}pyridine
null
null
null
InChI=1S/C18H20Cl4N2O6/c1-5-18(2,12(25)8-19)24(17(28)30-14(22)15(26)23-3)16(27)9-6-10(20)13(29-4)11(21)7-9/h6-7,14H,5,8H2,1-4H3,(H,23,26)
BTNBWKYCZQAKOT-UHFFFAOYSA-N
CCC(C)(N(C(=O)OC(Cl)C(=O)NC)C(=O)C1=CC(Cl)=C(OC)C(Cl)=C1)C(=O)CCl
C18H20Cl4N2O6
null
null
chloro(methylcarbamoyl)methyl N-(1-chloro-3-methyl-2-oxopentan-3-yl)-N-(3,5-dichloro-4-methoxybenzoyl)carbamate
null
null
null
InChI=1S/C20H14N3.2C19H18N3.Ir/c1-12-9-10-16-19(13(12)2)23-17-8-4-3-6-14(17)18-15(20(23)22-16)7-5-11-21-18;2*1-11(2)16-9-10-17-18(20-16)14-7-5-6-8-15(14)19-12(3)13(4)21-22(17)19;/h3-6,8-11H,1-2H3;2*5-9,11H,1-4H3;/q3*-1;+3
BTNBYKUKYOWTTD-UHFFFAOYSA-N
C12=CC=CC=C1N1C3=C(C)C(C)=CC=C3[N]3=C1C1=C2N=CC=[C-]1[Ir+3]3123[C-]4=CC(=NC5=C4N4[N]1=C(C)C(C)=C4C1=CC=CC=C51)C(C)C.C14=CC=CC=C1C1=C(C)C(=[N]2N1C1=C4N=C(C=[C-]31)C(C)C)C
C58H50IrN9
null
null
null
null
null
null
InChI=1S/C22H15ClF3N7O4/c1-36-32-13-5-4-10-7-11(9-27)18(17(16(10)13)19(28)34)30-21(35)14-8-15(37-22(24,25)26)31-33(14)20-12(23)3-2-6-29-20/h2-3,6-8H,4-5H2,1H3,(H2,28,34)(H,30,35)
BTNDUDYVCAMHPM-UHFFFAOYSA-N
CON=C1CCC2=CC(C#N)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(N)=O)=C12
C22H15ClF3N7O4
CON=C1CCC2=CC(C#N)=C(NC(=O)C3=CC(OC(F)(F)F)=NN3C3=C(Cl)C=CC=N3)C(C(N)=O)=C12
null
N-[4-carbamoyl-6-cyano-3-(methoxyimino)-2,3-dihydro-1H-inden-5-yl]-1-(3-chloropyridin-2-yl)-3-(trifluoromethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C20H21NO3/c1-6-9-13-17(22)20(24,7-2)12-10-8-11-14-15(12)16(19(13,3)4)18(23)21(14)5/h2,6,8,10-11,13,16,24H,1,9H2,3-5H3/t13-,16-,20-/m1/s1
BTNLHAYFCCIQQN-SYBLJVMLSA-N
[H][C@]12C(=O)N(C)C3=CC=CC(=C13)[C@](O)(C#C)C(=O)[C@@H](CC=C)C2(C)C
C20H21NO3
[H]C12C(=O)N(C)C3=CC=CC(=C13)C(O)(C#C)C(=O)C(CC=C)C2(C)C
null
(1R,9R,11S)-9-ethynyl-9-hydroxy-3,12,12-trimethyl-11-(prop-2-en-1-yl)-3-azatricyclo[6.4.1.0⁴,¹³]trideca-4,6,8(13)-triene-2,10-dione
null
null
null
InChI=1S/C27H44N2O/c1-3-4-8-14-22-18-24(22)20-25-19-23(25)15-9-6-5-7-10-17-27(30)29-28-26-16-12-11-13-21(26)2/h11-13,16,22-25,28H,3-10,14-15,17-20H2,1-2H3,(H,29,30)
BTNOAKOAIBWXAX-UHFFFAOYSA-N
CCCCCC1CC1CC1CC1CCCCCCCC(=O)NNC1=C(C)C=CC=C1
C27H44N2O
null
null
N'-(2-methylphenyl)-8-{2-[(2-pentylcyclopropyl)methyl]cyclopropyl}octanehydrazide
null
null
null
InChI=1S/C21H29BF2N2O2/c1-2-3-4-5-6-7-9-17-12-14-19-16-20-15-13-18(10-8-11-21(27)28)26(20)22(23,24)25(17)19/h12-16H,2-11H2,1H3,(H,27,28)
BTNOYSKLRORJQR-UHFFFAOYSA-N
[H+].CCCCCCCCC1=[N]2C(C=C1)=CC1=CC=C(CCCC([O-])=O)[N-]1[B+3]2([F-])[F-]
C21H29BF2N2O2
null
null
null
null
null
null
InChI=1S/C22H30N6O/c1-3-26-9-11-27(12-10-26)13-19-14-28-21(17(19)2)22(23-16-24-28)25-20(15-29)18-7-5-4-6-8-18/h4-8,14,16,20,29H,3,9-13,15H2,1-2H3,(H,23,24,25)/t20-/m1/s1
BTNRWJRCCDATEK-HXUWFJFHSA-N
CCN1CCN(CC1)CC2=CN3C(=C2C)C(=NC=N3)N[C@H](CO)C4=CC=CC=C4
C22H30N6O
CCN1CCN(CC1)CC2=CN3C(=C2C)C(=NC=N3)NC(CO)C4=CC=CC=C4
(2S)-2-[[6-[(4-ethylpiperazin-1-yl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-2-phenylethanol
(2S)-2-({6-[(4-ethylpiperazin-1-yl)methyl]-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-2-phenylethan-1-ol
{"alternativeParents":["CHEMONTID:0003357","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004107","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004418","intermediateNodes":[],"kingdom":"CHEMONT...
{"cn":2}
null
InChI=1S/C28H37F2NO2S2/c1-6-22(12-9-11-20(4)5)35-27(31-24-19-21(29)15-16-23(24)30)17-18-34-28-25(32-7-2)13-10-14-26(28)33-8-3/h10,13-20,22H,6-9,11-12H2,1-5H3/b18-17+,31-27?
BTNTWIPWBLCNBC-QXRJQXEYSA-N
CCOC1=CC=CC(OCC)=C1S\C=C\C(SC(CC)CCCC(C)C)=NC1=C(F)C=CC(F)=C1
C28H37F2NO2S2
null
null
(2E)-3-[(2,6-diethoxyphenyl)sulfanyl]-N-(2,5-difluorophenyl)-1-[(7-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C18H20O3/c1-2-18(14-20,17-10-4-3-5-11-17)21-13-16-9-7-6-8-15(16)12-19/h2-11,19-20H,1,12-14H2/t18-/m1/s1
BTNVJBBDGJWZJU-GOSISDBHSA-N
OCC1=C(CO[C@@](CO)(C=C)C2=CC=CC=C2)C=CC=C1
C18H20O3
null
null
(2S)-2-{[2-(hydroxymethyl)phenyl]methoxy}-2-phenylbut-3-en-1-ol
null
null
null
InChI=1S/C23H42O4/c1-4-5-6-9-12-15-21(24)18-19-22(25)16-13-10-7-8-11-14-17-23(26)27-20(2)3/h18-21,24H,4-17H2,1-3H3/b19-18+
BTNWZNWTEQGMGV-VHEBQXMUSA-N
CCCCCCCC(/C=C/C(=O)CCCCCCCCC(=O)OC(C)C)O
C23H42O4
CCCCCCCC(C=CC(=O)CCCCCCCCC(=O)OC(C)C)O
propan-2-yl (E)-13-hydroxy-10-oxoicos-11-enoate
propan-2-yl (11E)-13-hydroxy-10-oxoicos-11-enoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0001363","CHEMONTID:0000275","CHEMONTID:0001661","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002951","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Alipha...
null
null
InChI=1S/C19H11Cl3O2/c20-15(10-6-2-1-3-7-10)14-13-11-8-4-5-9-12(11)19(23)24-18(13)17(22)16(14)21/h1-9,16-17H/b15-14-/t16-,17+/m0/s1
BTNYGQVSEMXFCO-GXWOKQQASA-N
Cl[C@@H]1[C@@H](Cl)\C(=C(/Cl)C2=CC=CC=C2)C2=C1OC(=O)C1=CC=CC=C21
C19H11Cl3O2
null
null
(1Z,2S,3S)-2,3-dichloro-1-[chloro(phenyl)methylidene]-1H,2H,3H,5H-cyclopenta[c]isochromen-5-one
null
null
null
InChI=1S/C19H16N2O/c1-15(22)21(19-9-3-2-4-10-19)20-14-16-11-12-17-7-5-6-8-18(17)13-16/h2-14H,1H3
BTOGWVVWISGUTQ-UHFFFAOYSA-N
CC(=O)N(N=CC1=CC2=C(C=CC=C2)C=C1)C1=CC=CC=C1
C19H16N2O
null
null
N'-[(naphthalen-2-yl)methylidene]-N-phenylacetohydrazide
null
null
null
InChI=1S/C21H32BClO2Si/c1-16(14-18(23)15-17-12-10-9-11-13-17)19(26(6,7)8)22-24-20(2,3)21(4,5)25-22/h9-14H,15H2,1-8H3/b18-14-,19-16+
BTOHBKNEXNNURW-PVOXQVLESA-N
C\C(\C=C(/Cl)CC1=CC=CC=C1)=C(\B1OC(C)(C)C(C)(C)O1)[Si](C)(C)C
C21H32BClO2Si
null
null
[(1E,3Z)-4-chloro-2-methyl-5-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dien-1-yl]trimethylsilane
null
null
null
InChI=1S/C20H21N3O5S/c1-4-29(27,28)10-9-23-19(15-7-5-13(2)6-8-15)22-12-17(20(23)26)18(25)16(11-21)14(3)24/h5-8,12,24H,4,9-10H2,1-3H3
BTOJNMRQJIBELK-UHFFFAOYSA-N
CC[S](=O)(=O)CCN1C(=O)C(=CN=C1C1=CC=C(C)C=C1)C(=O)C(C#N)=C(C)O
C20H21N3O5S
null
null
2-{1-[2-(ethanesulfonyl)ethyl]-2-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carbonyl}-3-hydroxybut-2-enenitrile
null
null
null
InChI=1S/C15H13BrO4/c1-9-6-10(14(17)13(7-9)15(18)19)8-20-12-4-2-11(16)3-5-12/h2-7,17H,8H2,1H3,(H,18,19)
BTOKUABCWKSGLE-UHFFFAOYSA-N
CC1=CC(=C(C(=C1)C(=O)O)O)COC2=CC=C(C=C2)Br
C15H13BrO4
CC1=CC(=C(C(=C1)C(=O)O)O)COC2=CC=C(C=C2)Br
3-[(4-bromophenoxy)methyl]-2-hydroxy-5-methylbenzoic acid
3-[(4-bromophenoxy)methyl]-2-hydroxy-5-methylbenzoic acid
{"alternativeParents":["CHEMONTID:0002565","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001275","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0000128","CHEMONTID:0001029","CHEMONTID:0003889","CHEMONTID:0001205","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C41H57N9O15S/c1-3-21(2)34(50-39(62)27(14-23-9-11-24(53)12-10-23)47-35(58)25(42)15-33(56)57)40(63)48-28(18-51)36(59)43-17-32(55)46-30(20-66)37(60)44-16-31(54)45-26(13-22-7-5-4-6-8-22)38(61)49-29(19-52)41(64)65/h4-12,21,25-30,34,51-53,66H,3,13-20,42H2,1-2H3,(H,43,59)(H,44,60)(H,45,54)(H,46,55)(H,47,58)(H,48,63)(...
BTOKWXFRIJOZGD-VVQCYIAYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(O)=O
C41H57N9O15S
null
null
(3S)-3-amino-3-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-[({[(1R)-1-[({[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}methyl)carbamoyl]-2-sulfanylethyl]carbamoyl}methyl)carbamoyl]-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C24H23Cl2N3O2/c1-2-20(28-23(30)13-3-5-14(25)6-4-13)22-18-10-16(11-19(18)22)29-12-27-21-9-15(26)7-8-17(21)24(29)31/h3-9,12,16,18-20,22H,2,10-11H2,1H3,(H,28,30)/t16-,18-,19+,20?,22+
BTOLNZXNLZRLHN-BOEDTCPGSA-N
[H][C@@]12C[C@H](C[C@]1([H])[C@H]2C(CC)NC(=O)C1=CC=C(Cl)C=C1)N1C=NC2=CC(Cl)=CC=C2C1=O
C24H23Cl2N3O2
[H]C12CC(CC1([H])C2C(CC)NC(=O)C1=CC=C(Cl)C=C1)N1C=NC2=CC(Cl)=CC=C2C1=O
null
4-chloro-N-{1-[(1R,3s,5S,6S)-3-(7-chloro-4-oxo-3,4-dihydroquinazolin-3-yl)bicyclo[3.1.0]hexan-6-yl]propyl}benzamide
null
null
null
InChI=1S/C44H47NO4/c1-3-5-7-9-10-12-16-28(15-11-8-6-4-2)27-45-37-22-21-29-17-13-18-33-34-19-14-20-35-36(26-38(45)42(40(34)35)41(37)39(29)33)30-23-31(43(46)47)25-32(24-30)44(48)49/h13-14,17-26,28H,3-12,15-16,27H2,1-2H3,(H,46,47)(H,48,49)
BTOOXOIBIZMLDM-UHFFFAOYSA-N
CCCCCCCCC(CCCCCC)CN1C2=C3C4=C1C=C(C1=CC(=CC(=C1)C(O)=O)C(O)=O)C1=C4C(=CC=C1)C1=CC=CC(C=C2)=C31
C44H47NO4
null
null
5-[12-(2-hexyldecyl)-12-azahexacyclo[11.8.0.0²,¹¹.0³,⁸.0⁴,²⁰.0¹⁶,²¹]henicosa-1(13),2(11),3(8),4,6,9,14,16(21),17,19-decaen-9-yl]benzene-1,3-dicarboxylic acid
null
null
null
InChI=1S/C24H28FN5O2S2/c1-23(2,3)32-22(31)30-8-7-29(13-24(30,4)5)18-11-17-21(34-18)26-20(33-17)14-9-15-12-28(6)27-19(15)16(25)10-14/h9-12H,7-8,13H2,1-6H3
BTOQVMOBPUSVGI-UHFFFAOYSA-N
CC1(CN(CCN1C(=O)OC(C)(C)C)C2=CC3=C(S2)N=C(S3)C4=CC5=CN(N=C5C(=C4)F)C)C
C24H28FN5O2S2
CC1(CN(CCN1C(=O)OC(C)(C)C)C2=CC3=C(S2)N=C(S3)C4=CC5=CN(N=C5C(=C4)F)C)C
tert-butyl 4-[2-(7-fluoro-2-methylindazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2,2-dimethylpiperazine-1-carboxylate
tert-butyl 4-[2-(7-fluoro-2-methyl-2H-indazol-5-yl)thieno[2,3-d][1,3]thiazol-5-yl]-2,2-dimethylpiperazine-1-carboxylate
null
null
null
InChI=1S/C10H12/c1-9(2)8-10-6-4-3-5-7-10/h3-8H,1-2H3/i1D,2D
BTOVVHWKPVSLBI-QDNHWIQGSA-N
[2H]CC(C[2H])=CC1=CC=CC=C1
C10H12
null
null
[2-(²H₁)methyl(3-²H₁)prop-1-en-1-yl]benzene
null
null
null
InChI=1S/C19H15F3N6O3S2/c1-27-18(29)28(26-25-27)13-4-3-5-14(33-19(20,21)22)12(13)9-31-15-7-6-11(8-23-15)16-17(30-2)32-10-24-16/h3-8,10H,9H2,1-2H3
BTOWJEXKMNKJFF-UHFFFAOYSA-N
COC1=C(N=CS1)C1=CC=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)N=C1
C19H15F3N6O3S2
COC1=C(N=CS1)C1=CC=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)N=C1
null
1-[2-({[5-(5-methoxy-1,3-thiazol-4-yl)pyridin-2-yl]oxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H25F5N4O4/c1-14-9-23(19(28(31,32)33)10-17(14)25-24(39-3)11-22(41-25)15-7-8-15)40-13-18-16(20-12-27(20,29)30)5-4-6-21(18)37-26(38)36(2)34-35-37/h4-6,9-11,15,20H,7-8,12-13H2,1-3H3
BTOXMCBVAQWYCG-UHFFFAOYSA-N
COC1=C(OC(=C1)C1CC1)C1=CC(=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=C1C)C(F)(F)F
C28H25F5N4O4
null
null
1-(2-{[4-(5-cyclopropyl-3-methoxyfuran-2-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H11ClN4/c1-15(2)10-12-9(13-14-10)7-4-3-5-8(11)6-7/h3-6H,1-2H3,(H,12,13,14)
BTOZEXMERBHMJT-UHFFFAOYSA-N
CN(C)C1=NNC(=N1)C2=CC(=CC=C2)Cl
C10H11ClN4
CN(C)C1=NNC(=N1)C2=CC(=CC=C2)Cl
5-(3-chlorophenyl)-N,N-dimethyl-1H-1,2,4-triazol-3-amine
5-(3-chlorophenyl)-N,N-dimethyl-4H-1,2,4-triazol-3-amine
null
null
null
InChI=1S/C19H18ClF2N5O/c1-28-12-5-13(21)15(14(22)6-12)16-17(20)25-19-23-9-24-27(19)18(16)26-7-10-2-3-11(4-10)8-26/h5-6,9-11H,2-4,7-8H2,1H3
BTOZZTGLXWBKAL-UHFFFAOYSA-N
COC1=CC(F)=C(C(F)=C1)C1=C(N2N=CN=C2N=C1Cl)N1CC2CCC(C2)C1
C19H18ClF2N5O
COC1=CC(F)=C(C(F)=C1)C1=C(N2N=CN=C2N=C1Cl)N1CC2CCC(C2)C1
null
3-[5-chloro-6-(2,6-difluoro-4-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-3-azabicyclo[3.2.1]octane
null
null
null