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chemical-structure

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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/C53H70N14O18/c54-31(23-40(55)70)44(76)60-33(17-18-42(72)73)46(78)62-36(22-29-13-15-30(69)16-14-29)48(80)63-34(20-27-8-3-1-4-9-27)47(79)64-35(21-28-10-5-2-6-11-28)49(81)66-38(25-43(74)75)51(83)61-32(12-7-19-59-53(57)58)45(77)65-37(24-41(56)71)50(82)67-39(26-68)52(84)85/h1-6,8-11,13-16,31-39,68-69H,7,12,17-26,54...
BOAJWBJNGLBKEB-FECDPLHUSA-N
N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(O)=O
C53H70N14O18
null
null
(4S)-4-[(2S)-2-amino-3-carbamoylpropanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}but...
null
null
null
InChI=1S/C22H24F3NO4/c1-4-18-19(26-14(3)13(2)20(18)29-21(27)16-7-8-16)12-28-11-15-5-9-17(10-6-15)30-22(23,24)25/h5-6,9-10,16H,4,7-8,11-12H2,1-3H3
BOAKBGSMXMXVIM-UHFFFAOYSA-N
CCC1=C(COCC2=CC=C(OC(F)(F)F)C=C2)N=C(C)C(C)=C1OC(=O)C1CC1
C22H24F3NO4
null
null
3-ethyl-5,6-dimethyl-2-({[4-(trifluoromethoxy)phenyl]methoxy}methyl)pyridin-4-yl cyclopropanecarboxylate
null
null
null
InChI=1S/C20H30N4O10/c1-3-9(2)16(21)18(31)22-10(4-6-14(26)27)17(30)23-11-8-13(25)24(19(11)32)12(20(33)34)5-7-15(28)29/h9-12,16H,3-8,21H2,1-2H3,(H,22,31)(H,23,30)(H,26,27)(H,28,29)(H,33,34)/t9-,10-,11-,12-,16-/m0/s1
BOAKIIMSFJAGHS-VZAVHYRXSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@H]1CC(=O)N([C@@H](CCC(O)=O)C(O)=O)C1=O
C20H30N4O10
null
null
(2S)-2-[(3S)-3-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-carboxybutanamido]-2,5-dioxopyrrolidin-1-yl]pentanedioic acid
null
null
null
InChI=1S/C24H26O5S/c1-24(2)13-21(25)23(22(26)14-24)20-12-17(8-11-19(20)15-4-5-15)29-16-6-9-18(10-7-16)30(3,27)28/h6-12,15,23H,4-5,13-14H2,1-3H3
BOAORYPLHIWBER-UHFFFAOYSA-N
CC1(C)CC(=O)C(C(=O)C1)C1=C(C=CC(OC2=CC=C(C=C2)[S](C)(=O)=O)=C1)C1CC1
C24H26O5S
null
null
2-[2-cyclopropyl-5-(4-methanesulfonylphenoxy)phenyl]-5,5-dimethylcyclohexane-1,3-dione
null
null
null
InChI=1S/C21H17BrClFN4O3S/c1-11-7-12(13-8-19(22)31-20(13)24)15(23)9-17(11)30-10-14-16(5-4-6-18(14)32-3)28-21(29)27(2)25-26-28/h4-9H,10H2,1-3H3
BOAPLVHZTHXYSY-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C2=C(F)OC(Br)=C2)C(Cl)=C1
C21H17BrClFN4O3S
null
null
1-(2-{[4-(5-bromo-2-fluorofuran-3-yl)-5-chloro-2-methylphenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H28N2O/c17-14-15-12-10-8-6-4-2-1-3-5-7-9-11-13-16-14/h1-13H2,(H2,15,16,17)
BOAQUQXLRWKCNU-UHFFFAOYSA-N
O=C1NCCCCCCCCCCCCCN1
C14H28N2O
C1CCCCCCNC(=O)NCCCCCC1
1,3-diazacyclohexadecan-2-one
1,3-diazacyclohexadecan-2-one
null
null
null
InChI=1S/C24H39NO4Si/c1-17-21(26-5)14-19(15-22(17)27-6)23(29-30(7,8)24(2,3)4)20(12-13-25)28-16-18-10-9-11-18/h14-15,18,20,23H,9-12,16H2,1-8H3/t20-,23+/m0/s1
BOBCBFXZCGLODS-NZQKXSOJSA-N
CC1=C(C=C(C=C1OC)[C@H]([C@H](CC#N)OCC2CCC2)O[Si](C)(C)C(C)(C)C)OC
C24H39NO4Si
CC1=C(C=C(C=C1OC)C(C(CC#N)OCC2CCC2)O[Si](C)(C)C(C)(C)C)OC
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(cyclobutylmethoxy)-4-(3,5-dimethoxy-4-methylphenyl)butanenitrile
(3S,4R)-4-[(tert-butyldimethylsilyl)oxy]-3-(cyclobutylmethoxy)-4-(3,5-dimethoxy-4-methylphenyl)butanenitrile
null
null
null
InChI=1S/C25H25N5O5S/c1-13-3-8-17-20(9-13)36-23(28-17)15-4-6-16(7-5-15)27-24(33)26-11-19-18(31)10-21(35-19)30-12-14(2)22(32)29-25(30)34/h3-9,12,18-19,21,31H,10-11H2,1-2H3,(H2,26,27,33)(H,29,32,34)/t18-,19+,21-/m0/s1
BOBFJBPJMIDXMJ-ZVDOUQERSA-N
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)NC[C@@H]4[C@H](C[C@H](O4)N5C=C(C(=O)NC5=O)C)O
C25H25N5O5S
CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NC(=O)NCC4C(CC(O4)N5C=C(C(=O)NC5=O)C)O
1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
3-{[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl}-1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
{"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0000311","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C20H14ClF3IN5O4/c1-10-6-11(17-18(25)26-9-33-17)13(21)7-16(10)32-8-12-14(30-19(31)29(2)27-28-30)4-3-5-15(12)34-20(22,23)24/h3-7,9H,8H2,1-2H3
BOBHSLAKHWBWEC-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C3=C(I)N=CO3)C(Cl)=C2)C(OC(F)(F)F)=CC=C1
C20H14ClF3IN5O4
null
null
1-(2-{[5-chloro-4-(4-iodo-1,3-oxazol-5-yl)-2-methylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C50H41N/c1-3-10-35(11-4-1)37-18-21-42(22-19-37)51(43-16-9-15-39(31-43)36-12-5-2-6-13-36)44-23-25-46-47-24-20-38-14-7-8-17-45(38)49(47)50(48(46)32-44)40-27-33-26-34(29-40)30-41(50)28-33/h1-25,31-34,40-41H,26-30H2
BOBHSYAXFITPQX-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C31C2=CC(=CC=C2C2=CC=C3C=CC=CC3=C12)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC(=CC=C1)C1=CC=CC=C1
C50H41N
null
null
N-{[1,1'-biphenyl]-3-yl}-N-{[1,1'-biphenyl]-4-yl}spiro[adamantane-2,11'-benzo[a]fluoren]-9'-amine
null
null
null
InChI=1S/C20H22Cl4N2O4/c1-5-20(4,11(2)3)17-16(18(23)25-26-19(17)24)15-13(21)6-12(7-14(15)22)30-10-29-9-28-8-27/h5-7,11,27H,1,8-10H2,2-4H3
BOBITPHKRPQSGY-UHFFFAOYSA-N
CC(C)C(C)(C=C)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCOCOCO)C=C1Cl
C20H22Cl4N2O4
null
null
[({3,5-dichloro-4-[3,6-dichloro-5-(3,4-dimethylpent-1-en-3-yl)pyridazin-4-yl]phenoxy}methoxy)methoxy]methanol
null
null
null
InChI=1S/C36H34N4O.Pt/c1-8-24-12-11-19-37-34(24)39-30-14-10-9-13-27(30)28-17-15-25(20-31(28)39)41-26-16-18-29-32(21-26)40-33(22(2)23(3)38-40)36(6,7)35(29,4)5;/h9-19H,8H2,1-7H3;/q-2;+2/i8D2;
BOBLHIKSQKAXFD-PTYOUXKQSA-N
[2H]C([2H])(C)C1=C2N3C4=CC=CC=C4C4=C3[C-]3=C(OC5=[C-]6C7=C(C=C5)C(C)(C)C(C)(C)C5=C(C)C(C)=[N](N75)[Pt++]36[N]2=CC=C1)C=C4 |c:4,9,11,14,22,24,33,37,46,48,51,t:7,17,20,(14.89,4.01,;14.24,5.42,;15.79,5.29,;14.37,6.97,;12.83,4.77,;11.19,4.98,;10.97,6.23,;11.98,7.16,;13.53,7.16,;14.31,8.51,;13.53,9.86,;11.98,9.86,;11.2,8.51...
C36H34N4OPt
null
null
null
null
null
null
InChI=1S/C5H6F3N3O/c1-2-11-3(5(6,7)8)9-10-4(11)12/h2H2,1H3,(H,10,12)
BOBMLXIVWLATRN-UHFFFAOYSA-N
CCN1C(=O)NN=C1C(F)(F)F
C5H6F3N3O
CCN1C(=NNC1=O)C(F)(F)F
4-ethyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5-one
4-ethyl-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Heteroaromatic compound","1,2,4-triazole","Azacycle","Organic nitrogen compound","Organic oxygen...
{"de":2,"jp":5,"cn":1,"ep":3,"us":6}
null
InChI=1S/C17H12Cl2N2O.C12H14N4O4S2/c18-14-7-5-12(6-8-14)17(22,13-9-20-11-21-10-13)15-3-1-2-4-16(15)19;1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h1-11,22H;3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22)
BOBNZBZRSYUEOT-UHFFFAOYSA-N
COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1.OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=C(Cl)C=CC=C1
C29H26Cl2N6O5S2
null
null
(2-chlorophenyl)(4-chlorophenyl)(pyrimidin-5-yl)methanol; methyl N-{[2-({[(methoxycarbonyl)amino]methanethioyl}amino)phenyl]carbamothioyl}carbamate
null
null
null
InChI=1S/C35H32N2O4S/c38-33-18-10-11-21-36(33)28-19-20-29-32(22-28)42-24-30-31(41-34(39)37(29)30)23-40-35(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-9,12-17,19-20,22,30-31H,10-11,18,21,23-24H2/t30-,31-/m0/s1
BOBRPUCFZSVFIT-CONSDPRKSA-N
[H][C@@]12CSC3=CC(=CC=C3N1C(=O)O[C@H]2COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)N1CCCCC1=O
C35H32N2O4S
null
null
(5R,6R)-11-(2-oxopiperidin-1-yl)-5-[(triphenylmethoxy)methyl]-4-oxa-8-thia-2-azatricyclo[7.4.0.0²,⁶]trideca-1(13),9,11-trien-3-one
null
null
null
InChI=1S/C26H24F2N6O3/c27-14-9-15-21(33-34-23(15)29-10-14)25-31-22(17-8-7-16(37-17)11-1-2-11)19(28)24(32-25)30-20-13-5-3-12(4-6-13)18(20)26(35)36/h7-13,18,20H,1-6H2,(H,35,36)(H,29,33,34)(H,30,31,32)/t12?,13?,18-,20-/m0/s1
BOBSLBQRWMNKSP-RXABYJMESA-N
C1CC2CCC1[C@@H]([C@H]2NC3=NC(=NC(=C3F)C4=CC=C(O4)C5CC5)C6=C7C=C(C=NC7=NN6)F)C(=O)O
C26H24F2N6O3
C1CC2CCC1C(C2NC3=NC(=NC(=C3F)C4=CC=C(O4)C5CC5)C6=C7C=C(C=NC7=NN6)F)C(=O)O
(2S,3S)-3-[[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
(2S,3S)-3-{[6-(5-cyclopropylfuran-2-yl)-5-fluoro-2-{5-fluoro-1H-pyrazolo[3,4-b]pyridin-3-yl}pyrimidin-4-yl]amino}bicyclo[2.2.2]octane-2-carboxylic acid
null
null
null
InChI=1S/C25H33NO2S/c27-24-20-25(29(28)21-23-17-11-7-12-18-23)26(24)19-13-5-3-1-2-4-8-14-22-15-9-6-10-16-22/h6-7,9-12,15-18,25H,1-5,8,13-14,19-21H2/t25-,29-/m0/s1
BOBUAVSZAAASGU-SVEHJYQDSA-N
[H][C@@]1(CC(=O)N1CCCCCCCCCC1=CC=CC=C1)[S@@](=O)CC1=CC=CC=C1
C25H33NO2S
null
null
(4S)-4-[(S)-phenylmethanesulfinyl]-1-(9-phenylnonyl)azetidin-2-one
null
{"us":1}
null
InChI=1S/C10H14BrN3O/c11-9-4-7(12)5-13-10(9)14-6-8-2-1-3-15-8/h4-5,8H,1-3,6,12H2,(H,13,14)
BOBUYDWZVLTTOZ-UHFFFAOYSA-N
NC1=CC(Br)=C(NCC2CCCO2)N=C1
C10H14BrN3O
C1CC(OC1)CNC2=C(C=C(C=N2)N)Br
3-bromo-2-N-(oxolan-2-ylmethyl)pyridine-2,5-diamine
3-bromo-N2-[(oxolan-2-yl)methyl]pyridine-2,5-diamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002458","CHEMONTID:0003886","CHEMONTID:0001029","CHEMONTID:0001967","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Aminopyridine","Secondary aliphatic/...
{"jp":1,"wo":1,"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C17H25N3O3S/c1-10(2)11-8-13(21)20(12-9-14(24-7)19(6)18-12)15(11)23-16(22)17(3,4)5/h8-10,15H,1-7H3
BOBVWTYCKFVXOG-UHFFFAOYSA-N
CSC1=CC(=NN1C)N1C(OC(=O)C(C)(C)C)C(=CC1=O)C(C)C
C17H25N3O3S
null
null
1-[1-methyl-5-(methylsulfanyl)-1H-pyrazol-3-yl]-5-oxo-3-(propan-2-yl)-2,5-dihydro-1H-pyrrol-2-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C20H39NO2/c1-20(2,3)23-19(22)15-11-8-6-4-5-7-9-12-16-21-17-13-10-14-18-21/h4-18H2,1-3H3
BOBXPUGNGWHNFV-UHFFFAOYSA-N
CC(C)(C)OC(=O)CCCCCCCCCCN1CCCCC1
C20H39NO2
CC(C)(C)OC(=O)CCCCCCCCCCN1CCCCC1
tert-butyl 11-piperidin-1-ylundecanoate
tert-butyl 11-(piperidin-1-yl)undecanoate
null
null
null
InChI=1S/C24H26N6O2/c1-16-9-29(22(31)24(16,12-25)19-3-4-19)20-5-6-26-30-11-17(7-21(20)30)18-8-27-28(10-18)13-23(2)14-32-15-23/h5-8,10-11,16,19H,3-4,9,13-15H2,1-2H3/t16-,24+/m1/s1
BOBYIIWCDMLBHP-GYCJOSAFSA-N
C[C@@H]1CN(C(=O)[C@]1(C#N)C2CC2)C3=CC=NN4C3=CC(=C4)C5=CN(N=C5)CC6(COC6)C
C24H26N6O2
CC1CN(C(=O)C1(C#N)C2CC2)C3=CC=NN4C3=CC(=C4)C5=CN(N=C5)CC6(COC6)C
(3R,4S)-3-cyclopropyl-4-methyl-1-[6-[1-[(3-methyloxetan-3-yl)methyl]pyrazol-4-yl]pyrrolo[1,2-b]pyridazin-4-yl]-2-oxopyrrolidine-3-carbonitrile
(3R,4S)-3-cyclopropyl-4-methyl-1-(6-{1-[(3-methyloxetan-3-yl)methyl]-1H-pyrazol-4-yl}pyrrolo[1,2-b]pyridazin-4-yl)-2-oxopyrrolidine-3-carbonitrile
null
null
null
InChI=1S/C16H13Cl2N3S/c1-10-5-3-4-6-14(10)21-15(19-20-16(21)22-2)11-7-12(17)9-13(18)8-11/h3-9H,1-2H3
BOCAMVQTBAAABM-UHFFFAOYSA-N
CSC1=NN=C(N1C1=C(C)C=CC=C1)C1=CC(Cl)=CC(Cl)=C1
C16H13Cl2N3S
null
null
3-(3,5-dichlorophenyl)-4-(2-methylphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C33H42FN5O5S/c1-5-8-15-38(33-35-19-26(34)27(7-3)36-33)16-17-39-20-25(24-13-14-28-29(18-24)44-21-43-28)30(32(40)37-45(4,41)42)31(39)23-11-9-22(6-2)10-12-23/h9-14,18-19,25,30-31H,5-8,15-17,20-21H2,1-4H3,(H,37,40)/t25-,30-,31+/m1/s1
BOCDLPUTTKFQIL-NSQROVRMSA-N
CCCCN(CCN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C(=O)N[S](C)(=O)=O)C1=CC=C2OCOC2=C1)C1=NC=C(F)C(CC)=N1
C33H42FN5O5S
null
null
(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{2-[butyl(4-ethyl-5-fluoropyrimidin-2-yl)amino]ethyl}-2-(4-ethylphenyl)-N-methanesulfonylpyrrolidine-3-carboxamide
null
null
null
InChI=1S/C32H56N10O17/c1-11(2)21(28(54)42-23(13(4)47)30(56)36-16(32(58)59)6-19(34)49)40-31(57)24(14(5)48)41-27(53)18(10-45)38-29(55)22(12(3)46)39-20(50)7-35-26(52)17(9-44)37-25(51)15(33)8-43/h11-18,21-24,43-48H,6-10,33H2,1-5H3,(H2,34,49)(H,35,52)(H,36,56)(H,37,51)(H,38,55)(H,39,50)(H,40,57)(H,41,53)(H,42,54)(H,58,59)/t...
BOCDPYNOCQBCCH-JNCBVBRZSA-N
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(O)=O
C32H56N10O17
null
null
(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C59H49N3Si/c1-63(2,3)49-31-28-45(29-32-49)54-37-48(38-55(60-54)47-30-33-51-50-18-10-11-19-52(50)59(53(51)36-47)34-12-13-35-59)42-22-20-40(21-23-42)41-24-26-44(27-25-41)57-39-56(43-14-6-4-7-15-43)61-58(62-57)46-16-8-5-9-17-46/h4-11,14-33,36-39H,12-13,34-35H2,1-3H3
BOCFTBSYZMSNTC-UHFFFAOYSA-N
C[Si](C)(C)C1=CC=C(C=C1)C1=NC(=CC(=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(CCCC3)C2=C1
C59H49N3Si
C[Si](C)(C)C1=CC=C(C=C1)C1=NC(=CC(=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C2C3=CC=CC=C3C3(CCCC3)C2=C1
null
2,4-diphenyl-6-[4'-(2-{spiro[cyclopentane-1,9'-fluoren]-2'-yl}-6-[4-(trimethylsilyl)phenyl]pyridin-4-yl)-[1,1'-biphenyl]-4-yl]pyrimidine
null
null
null
InChI=1S/C14H25.3CH3.Sn/c1-6-7-8-9-10-13(2)11-12-14(3,4)5;;;;/h11H,2,6-10H2,1,3-5H3;3*1H3;
BOCHMFRWEXOUIG-UHFFFAOYSA-N
CCCCCCC(=C)\C=C(\C(C)(C)C)[Sn](C)(C)C
C17H34Sn
CCCCCCC(=C)C=C(C(C)(C)C)[Sn](C)(C)C
null
[(3Z)-2,2-dimethyl-5-methylideneundec-3-en-3-yl]trimethylstannane
null
null
null
InChI=1S/C31H31N3O4S/c1-21-11-15-26(16-12-21)39-31-28(33-34-32)30(37-20-23-13-14-24-9-5-6-10-25(24)17-23)29(27(18-35)38-31)36-19-22-7-3-2-4-8-22/h2-17,27-31,35H,18-20H2,1H3/t27-,28-,29-,30-,31+/m1/s1
BOCKRLVCNWUYNP-CWMPKMHISA-N
CC1=CC=C(S[C@@H]2O[C@H](CO)[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC4=C(C=CC=C4)C=C3)[C@H]2N=[N+]=[N-])C=C1
C31H31N3O4S
null
null
[(2R,3S,4R,5R,6S)-5-azido-3-(benzyloxy)-6-[(4-methylphenyl)sulfanyl]-4-[(naphthalen-2-yl)methoxy]oxan-2-yl]methanol
null
null
null
InChI=1S/C44H66N12O12S/c1-6-23(2)35(46)42(65)54-31(19-33(45)58)43(66)56-15-10-13-32(56)41(64)48-21-34(59)50-24(3)37(60)52-30(18-27-20-47-22-49-27)40(63)53-29(17-26-11-8-7-9-12-26)39(62)51-28(14-16-69-5)38(61)55-36(25(4)57)44(67)68/h7-9,11-12,20,22-25,28-32,35-36,57H,6,10,13-19,21,46H2,1-5H3,(H2,45,58)(H,47,49)(H,48,64)...
BOCMOFSUTFHPIQ-URZROXQMSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C44H66N12O12S
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)propanamido]-3-(1H-imidazol-5-yl)propanamido]-3-phenylpropanamido]-4-(methylsulfanyl)butanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C33H40FN11O6/c34-20-9-7-18(8-10-20)12-25(43-30(48)26(45-33(37)51)14-21-16-38-17-41-21)29(47)42-24(6-3-11-39-32(35)36)28(46)44-27(31(49)50)13-19-15-40-23-5-2-1-4-22(19)23/h1-2,4-5,7-10,15-17,24-27,40H,3,6,11-14H2,(H,38,41)(H,42,47)(H,43,48)(H,44,46)(H,49,50)(H4,35,36,39)(H3,37,45,51)/t24-,25+,26-,27-/m0/s1
BOCPTDZXPLWTGJ-XUJYPJAKSA-N
NC(=N)NCCC[C@H](N=C(O)[C@@H](CC1=CC=C(F)C=C1)N=C(O)[C@H](CC1=CN=CN1)NC(O)=N)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(O)=O
C33H40FN11O6
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC3=CC=C(C=C3)F)NC(=O)C(CC4=CN=CN4)NC(=O)N
(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(carbamoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
null
null
null
null
InChI=1S/C23H22F3N7O5/c1-5-15-11-27-21(33(35)36)31(15)18-9-14(3)20(10-13(18)2)37-12-16-17(32-22(34)30(4)28-29-32)7-6-8-19(16)38-23(24,25)26/h6-11H,5,12H2,1-4H3
BOCXVOZGTYVXEA-UHFFFAOYSA-N
CCC1=CN=C(N1C1=C(C)C=C(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)C(C)=C1)[N](=O)=O
C23H22F3N7O5
null
null
1-(2-{[4-(5-ethyl-2-nitro-1H-imidazol-1-yl)-2,5-dimethylphenoxy]methyl}-3-(trifluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H30ClF2N5/c1-28(2,36-19-32-18-33-36)27(34-35(3)17-22-13-23(30)16-24(31)14-22)25-12-11-21(15-26(25)29)10-9-20-7-5-4-6-8-20/h11-16,18-20H,4-8,17H2,1-3H3
BOCYEDIWPVEQBF-UHFFFAOYSA-N
CN(CC1=CC(F)=CC(F)=C1)N=C(C1=C(Cl)C=C(C=C1)C#CC1CCCCC1)C(C)(C)N1C=NC=N1
C28H30ClF2N5
null
null
1-{1-[2-chloro-4-(2-cyclohexylethynyl)phenyl]-1-{2-[(3,5-difluorophenyl)methyl]-2-methylhydrazin-1-ylidene}-2-methylpropan-2-yl}-1H-1,2,4-triazole
null
null
null
InChI=1S/C20H17Cl3O2/c1-11-18(24)17(19(23)20(2,3)25-11)15-10-13(7-8-16(15)22)12-5-4-6-14(21)9-12/h4-11H,1-3H3
BODDCXPJYYFDBT-UHFFFAOYSA-N
CC1OC(C)(C)C(Cl)=C(C1=O)C1=CC(=CC=C1Cl)C1=CC(Cl)=CC=C1
C20H17Cl3O2
null
null
5-chloro-4-{3',4-dichloro-[1,1'-biphenyl]-3-yl}-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C24H20B.2C7H9N.C7H8.Rh/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;2*1-2-7-3-5-8-6-4-7;1-2-7-4-3-6(1)5-7;/h1-20H;2*3-6H,2H2,1H3;1-4,6-7H,5H2;/q-1;;;;+1
BODGHLWBSKBMMF-UHFFFAOYSA-N
CCC1=CC=[N](C=C1)[Rh+]123([CH]4=[CH]1C1CC4[CH]2=[CH]31)[N]1=CC=C(CC)C=C1.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:4,6,10,18,28,30,32,34,40,42,47,49,54,56,t:2,22,24,38,45,52,(,19.11,;1.54,19.11,;2.31,17.78,;1.54,16.44,;2.31,15.11,;3.85,15.11,;4.62,16.44,;3.85,17.78,;4.62,13.78,;3.03,13.4,;4...
C45H46BN2Rh
null
null
null
null
null
null
InChI=1S/C59H59N/c1-55(2)35-37-57(5,6)53-49(55)25-17-27-51(53)60(52-28-18-26-50-54(52)58(7,8)38-36-56(50,3)4)44-32-29-40(30-33-44)41-31-34-48-46(39-41)45-23-15-16-24-47(45)59(48,42-19-11-9-12-20-42)43-21-13-10-14-22-43/h9-34,39H,35-38H2,1-8H3
BODJGRGLRRABKU-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C(C=CC=C12)N(C1=CC=C(C=C1)C1=CC=C2C(=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C(C)(C)CCC2(C)C
C59H59N
null
null
N-[4-(9,9-diphenyl-9H-fluoren-3-yl)phenyl]-5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-1-yl)-5,6,7,8-tetrahydronaphthalen-1-amine
null
null
null
InChI=1S/C17H17BrO3/c1-10-3-2-4-11(5-10)12-6-13-14(18)7-16(12,8-19)15(20)17(13)9-21-17/h2-5,7,12-13,19H,6,8-9H2,1H3/t12-,13+,16-,17+/m1/s1
BODKBYDTTIPSSV-MIQCJEKGSA-N
[H][C@]12C[C@H](C3=CC(C)=CC=C3)[C@](CO)(C=C1Br)C(=O)[C@]21CO1
C17H17BrO3
null
null
(1R,2R,4R,8R)-6-bromo-4-(hydroxymethyl)-8-(3-methylphenyl)spiro[bicyclo[2.2.2]octane-2,2'-oxiran]-5-en-3-one
null
null
null
InChI=1S/C19H14F2N6OS/c20-14-5-2-6-15(21)16(14)26-19(28)25-12-4-1-3-11(7-12)9-29-18-13-8-24-27-17(13)22-10-23-18/h1-8,10H,9H2,(H2,25,26,28)(H,22,23,24,27)
BODMLCXFRKWLRN-UHFFFAOYSA-N
C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC=C2F)F)CSC3=NC=NC4=C3C=NN4
C19H14F2N6OS
C1=CC(=CC(=C1)NC(=O)NC2=C(C=CC=C2F)F)CSC3=NC=NC4=C3C=NN4
1-(2,6-difluorophenyl)-3-[3-(1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]urea
3-(2,6-difluorophenyl)-1-[3-({1H-pyrazolo[3,4-d]pyrimidin-4-ylsulfanyl}methyl)phenyl]urea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004387","CHEMONTID:0001100","CHEMONTID:0003863","CHEMONTID:0000075","CHEMONTID:0001031","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
null
null
InChI=1S/C18H19ClFN5O4S/c1-3-28-13-8-12(27-2)22-17(23-13)25-18(30)24-16(26)11-5-4-10(29-11)14-9(20)6-7-21-15(14)19/h6-8,10-11H,3-5H2,1-2H3,(H2,22,23,24,25,26,30)
BODNFDOCXRBAOC-UHFFFAOYSA-N
CCOC1=NC(NC(=S)NC(=O)C2CCC(O2)C2=C(Cl)N=CC=C2F)=NC(OC)=C1
C18H19ClFN5O4S
null
null
3-[5-(2-chloro-4-fluoropyridin-3-yl)oxolane-2-carbonyl]-1-(4-ethoxy-6-methoxypyrimidin-2-yl)thiourea
null
null
null
InChI=1S/C11H9F3N2S/c12-11(13,14)10(17)16(8-4-7-15)9-5-2-1-3-6-9/h1-3,5-6H,4,8H2
BODNKGHSLNKRHJ-UHFFFAOYSA-N
FC(F)(F)C(=S)N(CCC#N)C1=CC=CC=C1
C11H9F3N2S
FC(F)(F)C(=S)N(CCC#N)C1=CC=CC=C1
null
N-(2-cyanoethyl)-2,2,2-trifluoro-N-phenylethanethioamide
null
null
null
InChI=1S/C18H16N2O4/c1-3-11-24-16-10-9-14(12-15(16)17(21)23-2)20-18(22)19-13-7-5-4-6-8-13/h1,4-10,12H,11H2,2H3,(H2,19,20,22)
BODSDKVZNKYSFS-UHFFFAOYSA-N
COC(=O)C1=C(OCC#C)C=CC(NC(=O)NC2=CC=CC=C2)=C1
C18H16N2O4
COC(=O)C1=C(OCC#C)C=CC(NC(=O)NC2=CC=CC=C2)=C1
methyl 5-(phenylcarbamoylamino)-2-prop-2-ynoxybenzoate
methyl 5-[(phenylcarbamoyl)amino]-2-(prop-2-yn-1-yloxy)benzoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001935","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0000128","CHEMONTID:0003416","CHEMONTID:0000517","CHEMONTID:0004478","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Benzoate ester",...
{"jp":1,"ep":2,"us":1}
null
InChI=1S/C20H19NO5/c1-24-17-10-13(5-6-16(17)23)19-15(11-21)14-8-12(4-3-7-22)9-18(25-2)20(14)26-19/h5-6,8-10,22-23H,3-4,7H2,1-2H3
BODTYIITKFXADB-UHFFFAOYSA-N
COC1=CC(=CC2=C1OC(=C2C#N)C3=CC(=C(C=C3)O)OC)CCCO
C20H19NO5
COC1=CC(=CC2=C1OC(=C2C#N)C3=CC(=C(C=C3)O)OC)CCCO
2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbonitrile
2-(4-hydroxy-3-methoxyphenyl)-5-(3-hydroxypropyl)-7-methoxy-1-benzofuran-3-carbonitrile
{"alternativeParents":["CHEMONTID:0001392","CHEMONTID:0002613","CHEMONTID:0000190","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C24H24N2O3S3/c1-16-6-7-18(17(2)13-16)14-23(27)26(11-10-19-5-4-12-30-19)24-25-21-9-8-20(32(3,28)29)15-22(21)31-24/h4-9,12-13,15H,10-11,14H2,1-3H3
BODUTAULRLZMKG-UHFFFAOYSA-N
CC1=CC(=C(C=C1)CC(=O)N(CCC2=CC=CS2)C3=NC4=C(S3)C=C(C=C4)S(=O)(=O)C)C
C24H24N2O3S3
CC1=CC(=C(C=C1)CC(=O)N(CCC2=CC=CS2)C3=NC4=C(S3)C=C(C=C4)S(=O)(=O)C)C
2-(2,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(2-thiophen-2-ylethyl)acetamide
2-(2,4-dimethylphenyl)-N-(6-methanesulfonyl-1,3-benzothiazol-2-yl)-N-[2-(thiophen-2-yl)ethyl]acetamide
{"alternativeParents":["CHEMONTID:0000311","CHEMONTID:0004209","CHEMONTID:0000097","CHEMONTID:0000095","CHEMONTID:0001664","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002363","...
null
null
InChI=1S/C13H12F3N3O2/c1-7-12(18-8(2)19(7)6-11(20)21)9-3-4-17-10(5-9)13(14,15)16/h3-5H,6H2,1-2H3,(H,20,21)
BODWSSPNZLFELS-UHFFFAOYSA-N
CC1=NC(=C(C)N1CC(O)=O)C1=CC=NC(=C1)C(F)(F)F
C13H12F3N3O2
null
null
2-{2,5-dimethyl-4-[2-(trifluoromethyl)pyridin-4-yl]-1H-imidazol-1-yl}acetic acid
null
null
null
InChI=1S/C25H43N5O6/c1-6-31-15-29(16-32-7-2)22-10-11-27-25-21(14-28-30(22)25)20-12-19(13-26-5)23(35-17-33-8-3)24(20)36-18-34-9-4/h10-11,14,19-20,23-24,26H,6-9,12-13,15-18H2,1-5H3/t19-,20+,23-,24+/m1/s1
BODWULMPKIEVBD-NIOOKNHQSA-N
CCOCO[C@@H]1[C@@H](CNC)C[C@H]([C@@H]1OCOCC)C1=C2N=CC=C(N(COCC)COCC)N2N=C1
C25H43N5O6
null
null
3-[(1S,2S,3R,4R)-2,3-bis(ethoxymethoxy)-4-[(methylamino)methyl]cyclopentyl]-N,N-bis(ethoxymethyl)pyrazolo[1,5-a]pyrimidin-7-amine
null
null
null
InChI=1S/C36H40Cl2F3N3O4S/c1-25-9-12-28(13-10-25)48-33(46)43(3)34(27-11-14-30(37)31(38)21-27,24-42(2)32(45)22-36(39,40)41)15-6-18-44-19-16-35(17-20-44)29-8-5-4-7-26(29)23-49(35)47/h4-5,7-14,21H,6,15-20,22-24H2,1-3H3/t34-,49+/m1/s1
BODWXVYXYXKUFJ-GMSRLUGESA-N
CN(C[C@@](CCCN1CCC2(CC1)C1=CC=CC=C1C[S@@]2=O)(N(C)C(=O)OC1=CC=C(C)C=C1)C1=CC(Cl)=C(Cl)C=C1)C(=O)CC(F)(F)F
C36H40Cl2F3N3O4S
CN(CC(CCCN1CCC2(CC1)C1=CC=CC=C1CS2=O)(N(C)C(=O)OC1=CC=C(C)C=C1)C1=CC(Cl)=C(Cl)C=C1)C(=O)CC(F)(F)F
null
4-methylphenyl N-[(2S)-2-(3,4-dichlorophenyl)-5-[(2S)-2-oxo-3H-spiro[2λ⁴-benzothiophene-1,4'-piperidin]-1'-yl]-1-(3,3,3-trifluoro-N-methylpropanamido)pentan-2-yl]-N-methylcarbamate
null
null
null
InChI=1S/C23H22N2OS.C2HF3O2/c26-20-5-1-4-19-22(15-8-11-24-12-9-15)18-7-6-16(13-21(18)27-23(19)20)17-3-2-10-25-14-17;3-2(4,5)1(6)7/h1-7,10,13-15,22,24,26H,8-9,11-12H2;(H,6,7)
BODXUEMUCHRDDF-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC1=C2SC3=CC(=CC=C3C(C3CCNCC3)C2=CC=C1)C1=CN=CC=C1
C25H23F3N2O3S
null
null
9-(piperidin-4-yl)-6-(pyridin-3-yl)-9H-thioxanthen-4-ol; trifluoroacetic acid
null
null
null
InChI=1S/C32H37FN8O2/c1-21(33)31(42)41-17-16-40(18-23(41)11-13-34)30-26-9-10-28(25-8-4-6-22-12-15-38(2)19-27(22)25)35-29(26)36-32(37-30)43-20-24-7-5-14-39(24)3/h4,6,8-10,23-24H,1,5,7,11-12,14-20H2,2-3H3/t23-,24-/m0/s1
BODZESKBCDRJQG-ZEQRLZLVSA-N
CN1CCC2=C(C1)C(=CC=C2)C3=NC4=C(C=C3)C(=NC(=N4)OC[C@@H]5CCCN5C)N6CCN([C@H](C6)CC#N)C(=O)C(=C)F
C32H37FN8O2
CN1CCC2=C(C1)C(=CC=C2)C3=NC4=C(C=C3)C(=NC(=N4)OCC5CCCN5C)N6CCN(C(C6)CC#N)C(=O)C(=C)F
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
2-[(2S)-1-(2-fluoroprop-2-enoyl)-4-[7-(2-methyl-1,2,3,4-tetrahydroisoquinolin-8-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyrido[2,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
null
null
null
InChI=1S/C21H21O3P.11CO.3Fe/c1-16-4-10-19(11-5-16)22-25(23-20-12-6-17(2)7-13-20)24-21-14-8-18(3)9-15-21;11*1-2;;;/h4-15H,1-3H3;;;;;;;;;;;;;;
BOEBDYSYRCVSGN-UHFFFAOYSA-N
CC1=CC=C(O[P](OC2=CC=C(C)C=C2)(OC2=CC=C(C)C=C2)[Fe]2(C#[O])(C#[O])(C#[O])[Fe](C#[O])(C#[O])(C#[O])(C#[O])[Fe]2(C#[O])(C#[O])(C#[O])C#[O])C=C1 |c:13,22,51,t:1,3,8,10,17,19,(14.77,.06,;13.54,.77,;12.21,,;10.87,.77,;10.87,2.31,;9.65,3.02,;9.65,4.44,;14.36,12.6,;15.59,11.89,;15.59,10.35,;16.92,9.58,;18.25,10.35,;19.5,9.66,...
C32H21Fe3O14P
null
null
tris(4-methylphenoxy)[1,1,1,2,2,2,2,3,3,3,3-undecakis(hydroxymethyl)cyclotriiron-1-yl]-λ⁵-phosphanyl
null
null
null
InChI=1S/C19H10F2N4O/c1-25-18(14-7-2-11(9-22)8-15(14)21)17(16(10-23)24-25)19(26)12-3-5-13(20)6-4-12/h2-8H,1H3
BOEDESPFQAVGBJ-UHFFFAOYSA-N
CN1N=C(C#N)C(C(=O)C2=CC=C(F)C=C2)=C1C1=C(F)C=C(C=C1)C#N
C19H10F2N4O
null
null
5-(4-cyano-2-fluorophenyl)-4-(4-fluorobenzoyl)-1-methyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C62H45N/c1-61(2)55-22-10-12-24-57(55)62(58-25-13-11-23-56(58)61)54-21-9-8-19-53(54)60-52(20-14-26-59(60)62)46-33-39-51(40-34-46)63(49-35-29-44(30-36-49)42-15-4-3-5-16-42)50-37-31-45(32-38-50)48-28-27-43-17-6-7-18-47(43)41-48/h3-41H,1-2H3
BOEJUQTXBLTXCI-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3(C4=CC=CC=C4C5=C(C=CC=C53)C6=CC=C(C=C6)N(C7=CC=C(C=C7)C8=CC=CC=C8)C9=CC=C(C=C9)C2=CC3=CC=CC=C3C=C2)C2=CC=CC=C21)C
C62H45N
CC1(C2=CC=CC=C2C3(C4=CC=CC=C4C5=C(C=CC=C53)C6=CC=C(C=C6)N(C7=CC=C(C=C7)C8=CC=CC=C8)C9=CC=C(C=C9)C2=CC3=CC=CC=C3C=C2)C2=CC=CC=C21)C
N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)-4-phenylaniline
N-(4-{10,10-dimethyl-10H-spiro[anthracene-9,9'-fluoren]-4'-yl}phenyl)-N-[4-(naphthalen-2-yl)phenyl]-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C31H32Cl2N4O3S/c32-24-6-1-20(2-7-24)30(21-3-8-25(33)9-4-21)23-5-12-28-27(19-23)31(35-37(28)26-10-11-26)22-13-16-36(17-14-22)41(39,40)18-15-29(34)38/h1-9,12,19,22,26,30H,10-11,13-18H2,(H2,34,38)
BOENCXWVKKFVEV-UHFFFAOYSA-N
NC(=O)CC[S](=O)(=O)N1CCC(CC1)C1=NN(C2CC2)C2=CC=C(C=C12)C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
C31H32Cl2N4O3S
null
null
3-[(4-{5-[bis(4-chlorophenyl)methyl]-1-cyclopropyl-1H-indazol-3-yl}piperidin-1-yl)sulfonyl]propanamide
null
null
null
InChI=1S/C20H15F4IN6O2/c1-29-9-15(26-18(29)21)11-6-7-17(13(8-11)20(22,23)24)33-10-12-14(25)4-3-5-16(12)31-19(32)30(2)27-28-31/h3-9H,10H2,1-2H3
BOEQDQODSWINGD-UHFFFAOYSA-N
CN1C=C(N=C1F)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C20H15F4IN6O2
CN1C=C(N=C1F)C1=CC(=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1)C(F)(F)F
null
1-(2-{[4-(2-fluoro-1-methyl-1H-imidazol-4-yl)-2-(trifluoromethyl)phenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H20ClF3N2O3/c1-11(2)29-17(28)26-15-16(27)25-13-6-4-5-12(21)14(13)19(15,20(22,23)24)10-9-18(3)7-8-18/h4-6,11,15H,7-8H2,1-3H3,(H,25,27)(H,26,28)
BOEXPYKACBSIDK-UHFFFAOYSA-N
CC(C)OC(=O)NC1C(=O)NC2=CC=CC(Cl)=C2C1(C#CC1(C)CC1)C(F)(F)F
C20H20ClF3N2O3
CC(C)OC(=O)NC1C(=O)NC2=CC=CC(Cl)=C2C1(C#CC1(C)CC1)C(F)(F)F
null
propan-2-yl N-{5-chloro-4-[2-(1-methylcyclopropyl)ethynyl]-2-oxo-4-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-3-yl}carbamate
null
null
null
InChI=1S/C24H51P.C10H10N2.3CO.Mo/c1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-7-3-5-9-6-4-8(2)12-10(9)11-7;3*1-2;/h4-24H2,1-3H3;3-6H,1-2H3;;;;
BOFARQPFEPGFSP-UHFFFAOYSA-N
CCCCCCCC[P](CCCCCCCC)(CCCCCCCC)[Mo]1(C#[O])(C#[O])(C#[O])[N]2=C3C(C=CC(C)=[N]13)=CC=C2C |c:35,41,43,t:32,38,(1.35,8.94,;2.68,8.17,;4.02,8.94,;5.35,8.17,;6.69,8.94,;8.02,8.17,;9.36,8.94,;9.36,10.48,;10.67,11.28,;10.67,12.82,;9.34,13.59,;8.01,12.82,;6.67,13.59,;5.34,12.82,;4,13.59,;2.67,12.82,;1.33,13.59,;9.34,12.05,;8.0...
C37H61MoN2O3P
null
null
null
null
null
null
InChI=1S/C23H25F5N8O4S/c1-4-7-34(8-5-2)41(37,38)20-19(16-11-30-18(12-29-16)40-13-22(24,25)23(26,27)28)32-17-10-15(6-9-35(17)20)36-14-31-21(33-36)39-3/h6,9-12,14H,4-5,7-8,13H2,1-3H3
BOFCUPRUGFGUTQ-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(OC)=N1)C1=NC=C(OCC(F)(F)C(F)(F)F)N=C1
C23H25F5N8O4S
null
null
7-(3-methoxy-1H-1,2,4-triazol-1-yl)-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyrazin-2-yl]-N,N-dipropylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C60H38N2/c1-2-17-43(18-3-1)61(44-32-29-39(30-33-44)54-35-40-15-4-6-19-46(40)48-21-8-9-23-50(48)54)45-34-31-42-36-56-52-25-12-13-27-57(52)62(58-28-14-26-53(60(56)58)55(42)38-45)59-37-41-16-5-7-20-47(41)49-22-10-11-24-51(49)59/h1-38H
BOFDWSVVQAQOPJ-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=C2C=CC=CC2=C1)C1=CC2=C3C=CC=C4N(C5=CC=CC=C5C(C=C2C=C1)=C34)C1=C2C=CC=CC2=C2C=CC=CC2=C1
C60H38N2
null
null
8-(phenanthren-9-yl)-N-[4-(phenanthren-9-yl)phenyl]-N-phenyl-8-azapentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁴,¹⁹]henicosa-1(21),2,4,6,9,11,13,15,17,19-decaen-16-amine
null
null
null
InChI=1S/C27H28F7N7O4S2/c1-3-14(4-2)24(43)44-20-15(6-5-7-18(20)45-27(32,33)34)23(42)35-25-36-26(47-38-25)40-10-8-39(9-11-40)19(46)13-41-17(22(30)31)12-16(37-41)21(28)29/h5-7,12,14,21-22H,3-4,8-11,13H2,1-2H3,(H,35,38,42)
BOFJEUHAXFIKDG-UHFFFAOYSA-N
CCC(CC)C(=O)OC1=C(C=CC=C1OC(F)(F)F)C(=O)NC1=NSC(=N1)N1CCN(CC1)C(=S)CN1N=C(C=C1C(F)F)C(F)F
C27H28F7N7O4S2
null
null
2-{[5-(4-{2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperazin-1-yl)-1,2,4-thiadiazol-3-yl]carbamoyl}-6-(trifluoromethoxy)phenyl 2-ethylbutanoate
null
null
null
InChI=1S/C24H32ClN5O5S/c1-4-30(16-19-15-20(25)5-7-22(19)35-17-18(2)3)23-8-6-21(26-27-23)24(31)28-36(32,33)14-11-29-9-12-34-13-10-29/h5-8,15H,2,4,9-14,16-17H2,1,3H3,(H,28,31)
BOFLZBDJKJTNOB-UHFFFAOYSA-N
CCN(CC1=C(C=CC(=C1)Cl)OCC(=C)C)C2=NN=C(C=C2)C(=O)NS(=O)(=O)CCN3CCOCC3
C24H32ClN5O5S
CCN(CC1=C(C=CC(=C1)Cl)OCC(=C)C)C2=NN=C(C=C2)C(=O)NS(=O)(=O)CCN3CCOCC3
6-[[5-chloro-2-(2-methylprop-2-enoxy)phenyl]methyl-ethylamino]-N-(2-morpholin-4-ylethylsulfonyl)pyridazine-3-carboxamide
6-[({5-chloro-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)(ethyl)amino]-N-[2-(morpholin-4-yl)ethanesulfonyl]pyridazine-3-carboxamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0003901","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0001924","CHEMONTID:0001099","CHEMONTID:0000392","CHEMONTID:0003886","CHEMONTID:0001030","CHEMONTID:0000270","CHEMONTID:0003137","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:000414...
{"cn":2,"ep":1,"us":1}
null
InChI=1S/C15H22N2O6/c1-6-15(17-12(10(3)23-15)14(20)22-5)7-8-16-11(9(2)18)13(19)21-4/h1,7-12,16-18H,2-5H3/b8-7-/t9-,10-,11+,12+,15+/m1/s1
BOFNTKCJEAQXNG-JLUPGNTKSA-N
COC(=O)[C@@H](N\C=C/[C@]1(N[C@@H]([C@@H](C)O1)C(=O)OC)C#C)[C@@H](C)O
C15H22N2O6
COC(=O)C(NC=CC1(NC(C(C)O1)C(=O)OC)C#C)C(C)O
null
methyl (2R,4S,5R)-2-ethynyl-2-[(Z)-2-{[(2S,3R)-3-hydroxy-1-methoxy-1-oxobutan-2-yl]amino}ethenyl]-5-methyl-1,3-oxazolidine-4-carboxylate
null
null
null
InChI=1S/C26H37N3O6SSi/c1-26(2,3)35-25(32)28(4)23-20(24(31)33-5)27-22(36-23)21(30)18-15-29(16-34-13-14-37(6,7)8)19-12-10-9-11-17(18)19/h9-12,15,21,30H,13-14,16H2,1-8H3
BOFNZWCCYFDJBR-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C)C1=C(N=C(S1)C(C2=CN(C3=CC=CC=C32)COCC[Si](C)(C)C)O)C(=O)OC
C26H37N3O6SSi
CC(C)(C)OC(=O)N(C)C1=C(N=C(S1)C(C2=CN(C3=CC=CC=C32)COCC[Si](C)(C)C)O)C(=O)OC
methyl 2-[hydroxy-[1-(2-trimethylsilylethoxymethyl)indol-3-yl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1,3-thiazole-4-carboxylate
methyl 5-{[(tert-butoxy)carbonyl](methyl)amino}-2-[hydroxy(1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-indol-3-yl)methyl]-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C20H14FN5O2S/c21-12-3-1-2-11(8-12)18(27)25-13-4-6-14(7-5-13)26-19(28)15-9-29-20-16(15)17(22)23-10-24-20/h1-10H,(H,25,27)(H,26,28)(H2,22,23,24)
BOFYNEBFTRYROM-UHFFFAOYSA-N
C1=CC(=CC(=C1)F)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CSC4=NC=NC(=C34)N
C20H14FN5O2S
C1=CC(=CC(=C1)F)C(=O)NC2=CC=C(C=C2)NC(=O)C3=CSC4=NC=NC(=C34)N
4-amino-N-[4-[(3-fluorobenzoyl)amino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
4-amino-N-[4-(3-fluorobenzamido)phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
{"alternativeParents":["CHEMONTID:0003099","CHEMONTID:0002020","CHEMONTID:0001321","CHEMONTID:0000178","CHEMONTID:0002018","CHEMONTID:0000321","CHEMONTID:0001262","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:000415...
{"ca":1,"cn":1,"ep":1,"jp":2,"us":1,"wo":2}
null
InChI=1S/C28H23BO3/c1-27(2)28(3,4)32-29(31-27)19-11-13-23-21(15-19)22-14-18-9-8-16-6-5-7-17-10-12-20(26(22)30-23)25(18)24(16)17/h5-15H,1-4H3
BOGDFPUGJGVIPA-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC4=C3C=C5C=CC6=C7C5=C4C=CC7=CC=C6
C28H23BO3
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC4=C3C=C5C=CC6=C7C5=C4C=CC7=CC=C6
4,4,5,5-tetramethyl-2-(3-oxahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)-1,3,2-dioxaborolane
4,4,5,5-tetramethyl-2-{3-oxahexacyclo[13.6.2.0²,¹⁰.0⁴,⁹.0¹²,²².0¹⁹,²³]tricosa-1(22),2(10),4,6,8,11,13,15(23),16,18,20-undecaen-7-yl}-1,3,2-dioxaborolane
null
null
null
InChI=1S/C45H29N5/c1-3-15-30(16-4-1)35-29-36-33-19-7-9-23-41(33)49(31-17-5-2-6-18-31)44(36)45-43(35)34-20-8-10-24-42(34)50(45)32-27-39(37-21-11-13-25-46-37)48-40(28-32)38-22-12-14-26-47-38/h1-29H
BOGDHLQBWOVCAC-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4N(C3=C5C(=C2)C6=CC=CC=C6N5C7=CC=CC=C7)C8=CC(=NC(=C8)C9=CC=CC=N9)C1=CC=CC=N1
C45H29N5
C1=CC=C(C=C1)C2=C3C4=CC=CC=C4N(C3=C5C(=C2)C6=CC=CC=C6N5C7=CC=CC=C7)C8=CC(=NC(=C8)C9=CC=CC=N9)C1=CC=CC=N1
12-(2,6-dipyridin-2-yl-4-pyridinyl)-5,11-diphenylindolo[2,3-a]carbazole
4-{6,12-diphenyl-11H,12H-indolo[2,3-a]carbazol-11-yl}-6-(pyridin-2-yl)-2,2'-bipyridine
null
null
null
InChI=1S/C21H39B/c1-4-16-10-7-13-19(16)22(20-14-8-11-17(20)5-2)21-15-9-12-18(21)6-3/h16-21H,4-15H2,1-3H3
BOGNTYYCBLAHMU-UHFFFAOYSA-N
B(C1CCCC1CC)(C2CCCC2CC)C3CCCC3CC
C21H39B
B(C1CCCC1CC)(C2CCCC2CC)C3CCCC3CC
tris(2-ethylcyclopentyl)borane
tris(2-ethylcyclopentyl)borane
{"alternativeParents":["CHEMONTID:0004150"],"directParent":"CHEMONTID:0004575","intermediateNodes":["CHEMONTID:0004570"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0002795","substituents":["Trialkylborane","Hydrocarbon derivative","Aliphatic homomonocyc...
null
null
InChI=1S/C18H12F6N2O2/c19-17(20,21)13-9-26-8-12(16-27-4-5-28-16)14(13)15(18(22,23)24)11-3-1-2-10(6-11)7-25/h1-3,6,8-9,15-16H,4-5H2
BOGRZBSRXGGDSN-UHFFFAOYSA-N
FC(F)(F)C(C1=CC(=CC=C1)C#N)C1=C(C=NC=C1C1OCCO1)C(F)(F)F
C18H12F6N2O2
null
null
3-{1-[3-(1,3-dioxolan-2-yl)-5-(trifluoromethyl)pyridin-4-yl]-2,2,2-trifluoroethyl}benzonitrile
null
null
null
InChI=1S/C20H16F3N7OS/c1-11(16-25-7-2-8-26-16)30(10-13-4-3-12(9-27-13)20(21,22)23)19(31)18-29-17-14(32-18)5-6-15(24)28-17/h2-9,11H,10H2,1H3,(H2,24,28)/t11-/m1/s1
BOGSIZBBBQMGEP-LLVKDONJSA-N
C[C@@H](N(CC1=CC=C(C=N1)C(F)(F)F)C(=O)C1=NC2=NC(N)=CC=C2S1)C1=NC=CC=N1
C20H16F3N7OS
null
null
5-amino-N-[(1R)-1-(pyrimidin-2-yl)ethyl]-N-{[5-(trifluoromethyl)pyridin-2-yl]methyl}-[1,3]thiazolo[4,5-b]pyridine-2-carboxamide
null
null
null
InChI=1S/C26H28N6/c1-31-15-17-32(18-16-31)14-13-28-26-24(21-9-11-27-12-10-21)19-25(29-30-26)23-8-4-6-20-5-2-3-7-22(20)23/h2-12,19H,13-18H2,1H3,(H,28,30)
BOGSTJDQQRMXIR-UHFFFAOYSA-N
CN1CCN(CC1)CCNC2=NN=C(C=C2C3=CC=NC=C3)C4=CC=CC5=CC=CC=C54
C26H28N6
CN1CCN(CC1)CCNC2=NN=C(C=C2C3=CC=NC=C3)C4=CC=CC5=CC=CC=C54
N-[2-(4-methylpiperazin-1-yl)ethyl]-6-naphthalen-1-yl-4-pyridin-4-ylpyridazin-3-amine
N-[2-(4-methylpiperazin-1-yl)ethyl]-6-(naphthalen-1-yl)-4-(pyridin-4-yl)pyridazin-3-amine
null
null
null
InChI=1S/C17H22BrFN2O2/c1-6-22-9-11(3)15-12(4)20-21(5)17(15)23-16-13(18)7-10(2)8-14(16)19/h7-8,11H,6,9H2,1-5H3
BOHDJCZXVMXMSL-UHFFFAOYSA-N
CCOCC(C)C1=C(OC2=C(Br)C=C(C)C=C2F)N(C)N=C1C
C17H22BrFN2O2
null
null
5-(2-bromo-6-fluoro-4-methylphenoxy)-4-(1-ethoxypropan-2-yl)-1,3-dimethyl-1H-pyrazole
null
null
null
InChI=1S/C25H22ClF2NO3/c1-25(2)9-8-21(30)23(24(25)32)22(31)12-18(17-7-6-16(27)11-20(17)28)19(13-29)14-4-3-5-15(26)10-14/h3-7,10-11,18-19,30H,8-9,12H2,1-2H3/t18-,19-/m0/s1
BOHFGSJPUVQGPK-PVIFGLDDSA-N
CC1(C)CCC(O)=C(C(=O)C[C@H]([C@@H](C#N)C2=CC(Cl)=CC=C2)C2=C(F)C=C(F)C=C2)C1=O
C25H22ClF2NO3
null
null
(2R,3R)-2-(3-chlorophenyl)-3-(2,4-difluorophenyl)-5-(2-hydroxy-5,5-dimethyl-6-oxocyclohex-1-en-1-yl)-5-oxopentanenitrile
null
null
null
InChI=1S/C15H20N2O2/c1-2-15(18)17-12-7-8-16-9-11(12)10-19-14-6-4-3-5-13(14)17/h3-6,11-12,16H,2,7-10H2,1H3/t11-,12-/m0/s1
BOHFKYYKKKDLFL-RYUDHWBXSA-N
[H][C@@]12CNCC[C@]1([H])N(C(=O)CC)C1=CC=CC=C1OC2
C15H20N2O2
[H]C12CNCCC1([H])N(C(=O)CC)C1=CC=CC=C1OC2
null
1-[(3S,8R)-10-oxa-2,6-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),11,13-trien-2-yl]propan-1-one
null
null
null
InChI=1S/C12H7ClF6O2/c13-8-3-1-2-7(12(17,18)19)10(8)9(21)4-6(20)5-11(14,15)16/h1-3H,4-5H2
BOHGTOICHLOSHK-UHFFFAOYSA-N
FC(F)(F)CC(=O)CC(=O)C1=C(C=CC=C1Cl)C(F)(F)F
C12H7ClF6O2
null
null
1-[2-chloro-6-(trifluoromethyl)phenyl]-5,5,5-trifluoropentane-1,3-dione
null
null
null
InChI=1S/C23H34N2O4S/c1-5-7-8-9-10-16-14-24-20(22(29)25(16)15-30-11-6-2)21(28)19-17(26)12-23(3,4)13-18(19)27/h14,26H,5-13,15H2,1-4H3
BOHIMPHOMNDOIK-UHFFFAOYSA-N
CCCCCCC1=CN=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1CSCCC
C23H34N2O4S
null
null
6-hexyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-1-[(propylsulfanyl)methyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C17H24N2O3S/c1-4-10-21-16-8-7-14(12-15(16)18-13-23)17(20)22-11-9-19(5-2)6-3/h7-8,12H,4-6,9-11H2,1-3H3
BOHOWWUSRBOGGR-UHFFFAOYSA-N
CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N=C=S
C17H24N2O3S
null
null
2-(diethylamino)ethyl 3-isothiocyanato-4-propoxybenzoate
null
null
null
InChI=1S/C16H8F4N2O.C13H16F3N3O4/c17-9-1-2-14(20)12(6-9)16(23)13-7-21-22-15(13)8-3-10(18)5-11(19)4-8;1-3-5-17(6-4-2)12-10(18(20)21)7-9(13(14,15)16)8-11(12)19(22)23/h1-7H,(H,21,22);7-8H,3-6H2,1-2H3
BOHRAKJHGYXSGO-UHFFFAOYSA-N
CCCN(CCC)C1=C(C=C(C=C1[N](=O)=O)C(F)(F)F)[N](=O)=O.FC1=CC(C(=O)C2=CNN=C2C2=CC(F)=CC(F)=C2)=C(F)C=C1
C29H24F7N5O5
CCCN(CCC)C1=C(C=C(C=C1N(=O)=O)C(F)(F)F)N(=O)=O.FC1=CC(C(=O)C2=CNN=C2C2=CC(F)=CC(F)=C2)=C(F)C=C1
null
2,6-dinitro-N,N-dipropyl-4-(trifluoromethyl)aniline; 4-(2,5-difluorobenzoyl)-3-(3,5-difluorophenyl)-1H-pyrazole
null
null
null
InChI=1S/C20H24O2/c1-5-17-13(2)20(14-6-8-15(21-3)9-7-14)19-12-16(22-4)10-11-18(17)19/h6-13,17,20H,5H2,1-4H3/t13-,17-,20+/m1/s1
BOHWTLGMDYVWAE-DUXSXAKTSA-N
CC[C@@H]1[C@@H](C)[C@H](C2=CC(OC)=CC=C12)C1=CC=C(OC)C=C1
C20H24O2
CCC1C(C(C2=C1C=CC(=C2)OC)C3=CC=C(C=C3)OC)C
(1R,2R,3S)-1-ethyl-5-methoxy-3-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-indene
(1R,2R,3S)-1-ethyl-5-methoxy-3-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1H-indene
{"alternativeparents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0004150"],"class":"CHEMONTID:0000027","directparent":"CHEMONTID:0000027","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homopolycyclic compounds","substituents":["Indane...
null
null
InChI=1S/C18H15NO3S/c1-10-7-15(13-5-3-12(8-19)4-6-13)23-18(10)16-14(20)9-22-11(2)17(16)21/h3-7,11,21H,9H2,1-2H3
BOHXERVFMREFBZ-UHFFFAOYSA-N
CC1OCC(=O)C(C2=C(C)C=C(S2)C2=CC=C(C=C2)C#N)=C1O
C18H15NO3S
null
null
4-[5-(5-hydroxy-6-methyl-3-oxo-3,6-dihydro-2H-pyran-4-yl)-4-methylthiophen-2-yl]benzonitrile
null
null
null
InChI=1S/C106H159N29O29/c1-14-54(8)83(132-87(145)56(10)117-90(148)67(31-23-35-113-106(110)111)122-103(161)84(58(12)139)133-97(155)72(40-61-27-19-16-20-28-61)124-95(153)69(37-51(2)3)123-99(157)77(49-138)129-88(146)65(107)42-63-45-112-50-116-63)102(160)128-70(38-52(4)5)94(152)121-68(33-34-79(108)141)91(149)130-75(47-136)...
BOHXSBXLKDIMEV-GHYZNUOGSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]...
C106H159N29O29
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentana...
null
null
null
InChI=1S/C24H20B.4C3H9P.CO.Re.2H/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*1-4(2)3;1-2;;;/h1-20H;4*1-3H3;;;;/q-1;;;;;;+1;;
BOHYMMPJFQPTAT-UHFFFAOYSA-N
[H-][Re+3]([H-])(C#[O])([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.C1=CC=[C-](C=C1)[B+3]([C-]1=CC=CC=C1)([C-]1=CC=CC=C1)[C-]1=CC=CC=C1 |c:20,22,24,30,32,37,39,44,46,t:28,35,42,(2.25,15.73,;4.04,14.43,;1.9,13.86,;6.25,14.43,;7.35,14.43,;4.04,17.7,;4.99,18.25,;2.79,18.42,;4.04,19.33,;5.76,15.82,;6.71,15.27,;5.76,16.93...
C37H58BOP4Re
null
null
null
null
null
null
InChI=1S/C36H51N15O10/c1-18(47-31(56)23(37)9-19-4-6-22(52)7-5-19)30(55)49-24(3-2-8-43-36(39)40)33(58)50-25(10-20-13-41-16-45-20)32(57)44-15-29(54)48-26(11-21-14-42-17-46-21)34(59)51-27(35(60)61)12-28(38)53/h4-7,13-14,16-18,23-27,52H,2-3,8-12,15,37H2,1H3,(H2,38,53)(H,41,45)(H,42,46)(H,44,57)(H,47,56)(H,48,54)(H,49,55)(H...
BOIDZMWKBZUBHN-PSLRYGPLSA-N
C[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(N)=O)C(O)=O
C36H51N15O10
CC(NC(=O)C(N)CC1=CC=C(O)C=C1)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC1=CN=CN1)C(=O)NCC(=O)NC(CC1=CN=CN1)C(=O)NC(CC(N)=O)C(O)=O
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]propanamido]-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-carbamoylpropanoic acid
null
null
null
InChI=1S/C23H24N4O3S/c24-12-16(18(28)14-3-4-14)19(29)17-13-26-20(21-25-10-11-31-21)27(22(17)30)15-2-1-6-23(7-5-15)8-9-23/h10-11,13-15,28H,1-9H2
BOIHHGKTTUHWOO-UHFFFAOYSA-N
OC(C1CC1)=C(C#N)C(=O)C1=CN=C(N(C2CCCC3(CC3)CC2)C1=O)C1=NC=CS1
C23H24N4O3S
null
null
3-cyclopropyl-3-hydroxy-2-(6-oxo-1-{spiro[2.6]nonan-6-yl}-2-(1,3-thiazol-2-yl)-1,6-dihydropyrimidine-5-carbonyl)prop-2-enenitrile
null
null
null
InChI=1S/C26H32N2O2/c1-3-4-7-16-22-19-26(2,30-27-22)25(29)28-23(20-12-8-5-9-13-20)17-18-24(28)21-14-10-6-11-15-21/h5-6,8-15,23-24H,3-4,7,16-19H2,1-2H3/t23-,24-,26+/m0/s1
BOIIEJNEKIHGNZ-KYPHJKQUSA-N
CCCCCC1=NO[C@](C)(C1)C(=O)N1[C@@H](CC[C@H]1C1=CC=CC=C1)C1=CC=CC=C1
C26H32N2O2
CCCCCC1=NOC(C)(C1)C(=O)N1C(CCC1C1=CC=CC=C1)C1=CC=CC=C1
null
(5R)-5-[(2S,5S)-2,5-diphenylpyrrolidine-1-carbonyl]-5-methyl-3-pentyl-4,5-dihydro-1,2-oxazole
null
null
null
InChI=1S/C24H21NO3/c1-3-13-5-6-16(14(4-2)11-13)19-22(26)20-18-12-17(15-7-9-25-10-8-15)24(28-18)21(20)23(19)27/h3,5-12,18,20-21,24,27H,1,4H2,2H3
BOIIHTHTCVTZEM-UHFFFAOYSA-N
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(C=C3C3=CC=NC=C3)C2C1=O
C24H21NO3
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(C=C3C3=CC=NC=C3)C2C1=O
null
4-(4-ethenyl-2-ethylphenyl)-5-hydroxy-8-(pyridin-4-yl)-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C21H28BrN3/c1-3-5-7-17-25(16-6-4-2)21-14-12-20(13-15-21)24-23-19-10-8-18(22)9-11-19/h8-15H,3-7,16-17H2,1-2H3
BOIJWDRJFVPPOY-UHFFFAOYSA-N
CCCCCN(CCCC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Br
C21H28BrN3
CCCCCN(CCCC)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)Br
4-[(4-bromophenyl)diazenyl]-N-butyl-N-pentylaniline
4-[2-(4-bromophenyl)diazen-1-yl]-N-butyl-N-pentylaniline
null
null
null
InChI=1S/C25H18F12N2O/c26-22(27,28)16-9-15(10-17(11-16)23(29,30)31)13-39(14-21(38,24(32,33)34)25(35,36)37)18-5-4-8-20(12-18)40-19-6-2-1-3-7-19/h1-12H,13-14,38H2
BOIPIDGYQGPRPD-UHFFFAOYSA-N
NC(CN(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(OC2=CC=CC=C2)=CC=C1)(C(F)(F)F)C(F)(F)F
C25H18F12N2O
NC(CN(CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1=CC(OC2=CC=CC=C2)=CC=C1)(C(F)(F)F)C(F)(F)F
null
N-[2-amino-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-N-{[3,5-bis(trifluoromethyl)phenyl]methyl}-3-phenoxyaniline
null
null
null
InChI=1S/C15H17Br/c16-15(11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1,3-4,8-9H,2,5-6,11-13H2
BOIQFDYHZSQDBG-UHFFFAOYSA-N
BrC1(CC#CC2=CC=CC=C2)CCCCC1
C15H17Br
null
null
[3-(1-bromocyclohexyl)prop-1-yn-1-yl]benzene
null
null
null
InChI=1S/C19H19Cl2NO3/c1-2-25-18(23)7-4-12-22(17-6-3-5-16(21)13-17)19(24)14-8-10-15(20)11-9-14/h3,5-6,8-11,13H,2,4,7,12H2,1H3
BOIRALUVRGDESM-UHFFFAOYSA-N
CCOC(=O)CCCN(C(=O)C1=CC=C(Cl)C=C1)C1=CC(Cl)=CC=C1
C19H19Cl2NO3
null
null
ethyl 4-[N-(3-chlorophenyl)-1-(4-chlorophenyl)formamido]butanoate
null
null
null
InChI=1S/C39H70N12O12S/c1-8-20(5)29(41)36(60)48-24(14-16-64-7)32(56)45-18-27(53)46-25(17-28(54)55)35(59)51-31(21(6)9-2)37(61)49-22(11-10-15-44-39(42)43)33(57)47-23(12-13-26(40)52)34(58)50-30(19(3)4)38(62)63/h19-25,29-31H,8-18,41H2,1-7H3,(H2,40,52)(H,45,56)(H,46,53)(H,47,57)(H,48,60)(H,49,61)(H,50,58)(H,51,59)(H,54,55)(...
BOITWTBLHBWSRT-XCJFWFOWSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C39H70N12O12S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-4-(methylsulfanyl)butanamido]acetamido}-3-carboxypropanamido]-3-methylpentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C23H19N3O2/c1-14-7-4-11-18-20(14)25-22(19-12-5-8-15(2)24-19)26-21(18)16-9-6-10-17(13-16)23(27)28-3/h4-13H,1-3H3
BOIUQLDBAYFNCQ-UHFFFAOYSA-N
COC(=O)C1=CC=CC(=C1)C1=NC(=NC2=C1C=CC=C2C)C1=CC=CC(C)=N1
C23H19N3O2
null
null
methyl 3-[8-methyl-2-(6-methylpyridin-2-yl)quinazolin-4-yl]benzoate
null
null
null
InChI=1S/C27H34N4O2S/c1-7-31-26(32)34-27(4,5)24(29-31)21-12-15-23-20(17-21)9-8-16-30(23)25(28-18(2)3)19-10-13-22(33-6)14-11-19/h10-15,17-18H,7-9,16H2,1-6H3
BOIWGQQZTNKHSC-UHFFFAOYSA-N
CCN1C(=O)SC(C(=N1)C2=CC3=C(C=C2)N(CCC3)C(=NC(C)C)C4=CC=C(C=C4)OC)(C)C
C27H34N4O2S
CCN1C(=O)SC(C(=N1)C2=CC3=C(C=C2)N(CCC3)C(=NC(C)C)C4=CC=C(C=C4)OC)(C)C
3-ethyl-5-[1-[C-(4-methoxyphenyl)-N-propan-2-ylcarbonimidoyl]-3,4-dihydro-2H-quinolin-6-yl]-6,6-dimethyl-1,3,4-thiadiazin-2-one
3-ethyl-5-{1-[(4-methoxyphenyl)[(propan-2-yl)imino]methyl]-1,2,3,4-tetrahydroquinolin-6-yl}-6,6-dimethyl-3,6-dihydro-2H-1,3,4-thiadiazin-2-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001715","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C16H12ClF4N5OS/c1-8-23-14(16(19,20)21)13(28-8)15(27)22-5-4-9-2-3-11(10(17)6-9)26-7-12(18)24-25-26/h2-3,6-7H,4-5H2,1H3,(H,22,27)
BOIWPCANBIEIFP-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NCCC1=CC(Cl)=C(C=C1)N1C=C(F)N=N1)C(F)(F)F
C16H12ClF4N5OS
null
null
N-{2-[3-chloro-4-(4-fluoro-1H-1,2,3-triazol-1-yl)phenyl]ethyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C15H15N3O6S/c1-2-23-13(19)7-11-9-25-14(16-11)17-15(20)24-8-10-3-5-12(6-4-10)18(21)22/h3-6,9H,2,7-8H2,1H3,(H,16,17,20)
BOIXDZJTWDFVNY-UHFFFAOYSA-N
CCOC(=O)CC1=CSC(NC(=O)OCC2=CC=C(C=C2)[N](=O)=O)=N1
C15H15N3O6S
null
null
ethyl 2-[2-({[(4-nitrophenyl)methoxy]carbonyl}amino)-1,3-thiazol-4-yl]acetate
null
null
null
InChI=1S/C25H25NO4/c1-2-25(15-17-28-18-16-25)30-22(27)14-13-21-26-23(19-9-5-3-6-10-19)24(29-21)20-11-7-4-8-12-20/h2-12H,1,13-18H2
BOJCGHOROYMHIU-UHFFFAOYSA-N
C=CC1(CCOCC1)OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
C25H25NO4
C=CC1(CCOCC1)OC(=O)CCC1=NC(=C(O1)C1=CC=CC=C1)C1=CC=CC=C1
null
4-ethenyloxan-4-yl 3-(4,5-diphenyl-1,3-oxazol-2-yl)propanoate
null
null
null
InChI=1S/C23H29N3O4/c27-22(24-29)21-16-25(15-19-7-4-14-30-19)11-10-20(21)23(28)26-12-8-18(9-13-26)17-5-2-1-3-6-17/h1-7,14,18,20-21,29H,8-13,15-16H2,(H,24,27)/t20-,21-/m0/s1
BOJHDRVPNRJLAM-SFTDATJTSA-N
ONC(=O)[C@H]1CN(CC2=CC=CO2)CC[C@@H]1C(=O)N1CCC(CC1)C1=CC=CC=C1
C23H29N3O4
null
null
(3R,4S)-1-[(furan-2-yl)methyl]-N-hydroxy-4-(4-phenylpiperidine-1-carbonyl)piperidine-3-carboxamide
null
null
null
InChI=1S/C31H30N4/c1-4-12-25(13-5-1)32-31-30(33-29-18-10-11-23-34(29)31)24-19-21-28(22-20-24)35(26-14-6-2-7-15-26)27-16-8-3-9-17-27/h2-3,6-11,14-23,25,32H,1,4-5,12-13H2
BOJHVZDLOQVQJU-UHFFFAOYSA-N
C1CCC(CC1)NC1=C(N=C2C=CC=CN12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC=C1
C31H30N4
null
null
N-cyclohexyl-2-[4-(diphenylamino)phenyl]imidazo[1,2-a]pyridin-3-amine
null
null
null
InChI=1S/C20H18N8O2/c1-13-5-4-6-18(28-20(29)26(3)24-25-28)17(13)12-30-19-7-14(2)27(23-19)16-8-15(9-21)10-22-11-16/h4-8,10-11H,12H2,1-3H3
BOJINYNDQFFZHB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C(C)=C2)C2=CN=CC(=C2)C#N)C(C)=CC=C1
C20H18N8O2
null
null
5-(5-methyl-3-{[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridine-3-carbonitrile
null
null
null
InChI=1S/C42H67N9O18/c1-18(2)15-24(36(62)49-26(42(68)69)17-31(58)59)47-37(63)25(16-30(56)57)48-35(61)22(10-12-28(52)53)45-38(64)27-9-8-14-51(27)41(67)23(11-13-29(54)55)46-40(66)33(20(5)6)50-34(60)21(7)44-39(65)32(43)19(3)4/h18-27,32-33H,8-17,43H2,1-7H3,(H,44,65)(H,45,64)(H,46,66)(H,47,63)(H,48,61)(H,49,62)(H,50,60)(H,5...
BOJISOOEZKHQLA-FWRQGOSQSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C42H67N9O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]propanamido]-3-methylbutanamido]-4-carboxybutanoyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-carboxypropanamido]-4-methylpentanamido]butanedioic acid
null
null
null
InChI=1S/C27H54NO8P.C18H32O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)33-23-26(36-25(2)29)24-35-37(31,32)34-22-21-28(3)4;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h26H,5-24H2,1-4H3,(H,31,32);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;7-6-,10-9-/t26-;/m1./s1
BOJKWMADHXJWRF-ZWLWEJTMSA-N
CCCCC\C=C/C\C=C/CCCCCCCC(O)=O.CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OCCN(C)C)OC(C)=O
C45H86NO10P
null
null
(9Z,12Z)-octadeca-9,12-dienoic acid; [(2R)-2-(acetyloxy)-3-(octadecanoyloxy)propoxy][2-(dimethylamino)ethoxy]phosphinic acid
null
null
null
InChI=1S/C23H21Br3O2.CH4O/c24-20-18(27)14-17(15-8-3-1-4-9-15)22(12-7-13-23(25,26)21(22)28)19(20)16-10-5-2-6-11-16;1-2/h1-6,8-11,17,19-20H,7,12-14H2;2H,1H3
BOJPMNXLOKHNOJ-UHFFFAOYSA-N
CO.BrC1C(C2=CC=CC=C2)C2(CCCC(Br)(Br)C2=O)C(CC1=O)C1=CC=CC=C1
C24H25Br3O3
null
null
2,2,8-tribromo-7,11-diphenylspiro[5.5]undecane-1,9-dione; methanol
null
null
null
InChI=1S/C31H32F2N4O4/c1-4-18(3)37(31-34-14-19(5-2)15-35-31)27(38)17-36-16-23(20-7-9-26-21(12-20)10-11-41-26)28(30(39)40)29(36)22-6-8-24(32)25(33)13-22/h6-15,18,23,28-29H,4-5,16-17H2,1-3H3,(H,39,40)/t18?,23-,28-,29+/m1/s1
BOJPWGNEDOXANP-NJTWLBBESA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC(F)=C(F)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=C(CC)C=N1
C31H32F2N4O4
CCC(C)N(C(=O)CN1CC(C(C1C1=CC(F)=C(F)C=C1)C(O)=O)C1=CC=C2OC=CC2=C1)C1=NC=C(CC)C=N1
null
(2R,3R,4S)-4-(1-benzofuran-5-yl)-1-{[(butan-2-yl)(5-ethylpyrimidin-2-yl)carbamoyl]methyl}-2-(3,4-difluorophenyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C13H13N/c1-10-7-8-13(14-9-10)12-6-4-3-5-11(12)2/h3-9H,1-2H3/i1D3
BOJUPZMYCGVCMW-FIBGUPNXSA-N
[2H]C([2H])([2H])C1=CN=C(C=C1)C2=CC=CC=C2C
C13H13N
CC1=CN=C(C=C1)C2=CC=CC=C2C
2-(2-methylphenyl)-5-(trideuteriomethyl)pyridine
5-(²H₃)methyl-2-(2-methylphenyl)pyridine
null
null
null
InChI=1S/C18H16BrClN2O3S2/c1-9-13-14(19)16(26-18(13)22-10(2)15(9)20)17(23)21-8-11-4-6-12(7-5-11)27(3,24)25/h4-7H,8H2,1-3H3,(H,21,23)
BOJVWCOIRAQYNO-UHFFFAOYSA-N
CC1=C(Cl)C(C)=C2C(Br)=C(SC2=N1)C(=O)NCC1=CC=C(C=C1)[S](C)(=O)=O
C18H16BrClN2O3S2
CC1=C2C(=C(SC2=NC(=C1Cl)C)C(=O)NCC3=CC=C(C=C3)S(=O)(=O)C)Br
3-bromo-5-chloro-4,6-dimethyl-N-[(4-methylsulfonylphenyl)methyl]thieno[2,3-b]pyridine-2-carboxamide
3-bromo-5-chloro-N-[(4-methanesulfonylphenyl)methyl]-4,6-dimethylthieno[2,3-b]pyridine-2-carboxamide
null
{"us":1}
null