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chemical-structure

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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/C12H17N3O2/c1-12(2,3)14-11(17)15-13-8-9-5-4-6-10(16)7-9/h4-8,16H,1-3H3,(H2,14,15,17)
BPCBMCUKNVSBOS-UHFFFAOYSA-N
CC(C)(C)NC(=O)NN=CC1=CC(O)=CC=C1
C12H17N3O2
null
null
3-tert-butyl-1-{[(3-hydroxyphenyl)methylidene]amino}urea
null
null
null
InChI=1S/C27H35N5O3.HI/c1-27(2,3)35-26(33)29-17-9-8-12-22(31-24(28)20-13-15-21(34-4)16-14-20)25-30-18-23(32-25)19-10-6-5-7-11-19;/h5-7,10-11,13-16,18,22H,8-9,12,17H2,1-4H3,(H2,28,31)(H,29,33)(H,30,32);1H
BPCJUAYWVHOTHB-UHFFFAOYSA-N
I.COC1=CC=C(C=C1)C(=N)NC(CCCCNC(=O)OC(C)(C)C)C1=NC=C(N1)C1=CC=CC=C1
C27H36IN5O3
null
null
tert-butyl N-{5-[(4-methoxyphenyl)methanimidamido]-5-(5-phenyl-1H-imidazol-2-yl)pentyl}carbamate hydroiodide
null
null
null
InChI=1S/C12H9Br2N3S/c1-2-9-16-17-11(14)10(15-12(17)18-9)7-5-3-4-6-8(7)13/h3-6H,2H2,1H3
BPCMPGPKJDWXMA-UHFFFAOYSA-N
CCC1=NN2C(=C(N=C2S1)C3=CC=CC=C3Br)Br
C12H9Br2N3S
CCC1=NN2C(=C(N=C2S1)C3=CC=CC=C3Br)Br
5-bromo-6-(2-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
5-bromo-6-(2-bromophenyl)-2-ethylimidazo[2,1-b][1,3,4]thiadiazole
null
null
null
InChI=1S/C16H11Cl3FN3O/c17-9-6-11(18)16(19)14(7-9)23-5-4-15(22-23)24-8-10-12(20)2-1-3-13(10)21/h1-7H,8,21H2
BPCNYOUIJKCPPA-UHFFFAOYSA-N
NC1=CC=CC(F)=C1COC1=NN(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1
C16H11Cl3FN3O
null
null
3-fluoro-2-({[1-(2,3,5-trichlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)aniline
null
null
null
InChI=1S/C24H51B2P2.C5H5.Fe/c1-18(28(26,23(8,9)10)24(11,12)13)20-16-14-15-19(20)17-27(25,21(2,3)4)22(5,6)7;1-2-4-5-3-1;/h14-16,18H,17H2,1-13,25-26H3;1-5H;/q2*-1;+2/t18-;;/m0../s1
BPCTZVLLYWAESH-NTEVMMBTSA-N
[Fe++]123456789[C]%10(=[C]1([C@-]2([C@H](C)[P]([B+3]([H-])([H-])[H-])(C(C)(C)C)C(C)(C)C)[C]3(=[CH]4%10)C[P]([B+3]([H-])([H-])[H-])(C(C)(C)C)C(C)(C)C)[H])[H].[CH]51=[CH]6[CH-]7[CH]8=[CH]91 |wU:2.39,1.40,wD:4.7,3.4,19.21,c:42,48,@:1,@@:2,19,(5.59,7.97,;4.28,12.31,;6.96,12.31,;9.27,13.65,;11.67,14.16,;13,14.93,;11.67,12.6...
C29H56B2FeP2
[Fe++]123456789[C]%10(=[C]1([C-]2(C(C)[P]([B+3]([H-])([H-])[H-])(C(C)(C)C)C(C)(C)C)[C]3(=[CH]4%10)C[P]([B+3]([H-])([H-])[H-])(C(C)(C)C)C(C)(C)C)[H])[H].[CH]51=[CH]6[CH-]7[CH]8=[CH]91
null
null
null
null
null
InChI=1S/C22H14ClF2N3O4S/c23-20-16(21-26-6-7-33-21)28(15-11(24)2-1-3-12(15)25)22(32)14(27-20)19(31)13-17(29)9-4-5-10(8-9)18(13)30/h1-3,6-7,9-10,29H,4-5,8H2
BPCUIIYSACCYKB-UHFFFAOYSA-N
OC1=C(C(=O)C2=NC(Cl)=C(N(C2=O)C2=C(F)C=CC=C2F)C2=NC=CS2)C(=O)C2CCC1C2
C22H14ClF2N3O4S
null
null
5-chloro-1-(2,6-difluorophenyl)-3-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-6-(1,3-thiazol-2-yl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C20H20ClFN2O4S/c1-3-24-18-15(20(6-7-20)19(24)25)9-14(10-16(18)22)23-29(26,27)11-12-4-5-13(21)8-17(12)28-2/h4-5,8-10,23H,3,6-7,11H2,1-2H3
BPDBETLRDRUVIW-UHFFFAOYSA-N
CCN1C(=O)C2(CC2)C2=CC(N[S](=O)(=O)CC3=C(OC)C=C(Cl)C=C3)=CC(F)=C12
C20H20ClFN2O4S
null
null
1-(4-chloro-2-methoxyphenyl)-N-{1'-ethyl-7'-fluoro-2'-oxo-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl}methanesulfonamide
null
null
null
InChI=1S/C20H19F3N2O5S/c1-5-9-25-18(26)14(15(17(24-25)28-3)30-19(27)29-4)13-10(2)31-16-11(13)7-6-8-12(16)20(21,22)23/h6-8H,5,9H2,1-4H3
BPDHMROOIRYPEP-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)OC)=C(C2=C(C)SC3=C(C=CC=C23)C(F)(F)F)C1=O
C20H19F3N2O5S
null
null
3-methoxy-5-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-3-yl]-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C16H20O9/c1-7-3-4-15(21)13(7)5-8(25-10(18)9(13)17)16(22,12(20)23-2)14(15)6-24-11(14)19/h7-9,17,21-22H,3-6H2,1-2H3
BPDHZCGFGOWILW-UHFFFAOYSA-N
COC(=O)C1(O)C2CC3(C(C)CCC3(O)C11COC1=O)C(O)C(=O)O2
C16H20O9
CC1CCC2(C13CC(C(C24COC4=O)(C(=O)OC)O)OC(=O)C3O)O
null
methyl 5',7',11'-trihydroxy-2'-methyl-4,10'-dioxo-9'-oxaspiro[oxetane-3,6'-tricyclo[6.3.1.0¹,⁵]dodecane]-7'-carboxylate
{"alternativeparents":["CHEMONTID:0001550","CHEMONTID:0001986","CHEMONTID:0001244","CHEMONTID:0002012","CHEMONTID:0001670","CHEMONTID:0003416","CHEMONTID:0001243","CHEMONTID:0001661","CHEMONTID:0000070","CHEMONTID:0001292","CHEMONTID:0002286","CHEMONTID:0004140","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C11H15N3O4S/c1-17-10(15)8-9(11(16)18-2)14(13-12-8)6-7-4-3-5-19-7/h7H,3-6H2,1-2H3
BPDKUDHHMHNLCG-UHFFFAOYSA-N
COC(=O)C1=C(N(CC2CCCS2)N=N1)C(=O)OC
C11H15N3O4S
null
null
4,5-dimethyl 1-[(thiolan-2-yl)methyl]-1H-1,2,3-triazole-4,5-dicarboxylate
null
null
null
InChI=1S/C38H61IO7Si/c1-11-15-16-17-27(5)38(42)45-31(9)22-29(7)36(46-47(12-2,13-3)14-4)37(44-26-32-18-20-34(43-10)21-19-32)35(41)24-33(40)23-28(6)30(8)25-39/h11,17-21,25,28-29,31,33,36-37,40H,1,12-16,22-24,26H2,2-10H3/b27-17+,30-25+/t28-,29+,31-,33+,36-,37-/m0/s1
BPDMWVLXJKXBFR-RNFUFOSKSA-N
CC[Si](CC)(CC)O[C@@H]([C@H](C)C[C@H](C)OC(=O)C(\C)=C\CCC=C)[C@@H](OCC1=CC=C(OC)C=C1)C(=O)C[C@H](O)C[C@H](C)C(\C)=C\I
C38H61IO7Si
null
null
(2S,4R,5S,6R,9R,11S,12E)-9-hydroxy-13-iodo-6-[(4-methoxyphenyl)methoxy]-4,11,12-trimethyl-7-oxo-5-[(triethylsilyl)oxy]tridec-12-en-2-yl (2E)-2-methylhepta-2,6-dienoate
null
null
null
InChI=1S/C15H12FN3O2S/c1-11-2-4-12(5-3-11)14-7-9-19(18-14)22(20,21)15-6-8-17-10-13(15)16/h2-10H,1H3
BPDQARKGYHAPGA-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NN(C=C1)[S](=O)(=O)C1=CC=NC=C1F
C15H12FN3O2S
CC1=CC=C(C=C1)C1=NN(C=C1)S(=O)(=O)C1=CC=NC=C1F
null
3-fluoro-4-{[3-(4-methylphenyl)-1H-pyrazol-1-yl]sulfonyl}pyridine
null
null
null
InChI=1S/C22H35NO2/c1-21(2,3)17-12-15(13-18(19(17)24)22(4,5)6)14-23-20(25)16-10-8-7-9-11-16/h12-13,16,24H,7-11,14H2,1-6H3,(H,23,25)
BPDSITCOKINJND-UHFFFAOYSA-N
CC(C)(C)C1=CC(CNC(=O)C2CCCCC2)=CC(=C1O)C(C)(C)C
C22H35NO2
CC(C)(C)C1=CC(CNC(=O)C2CCCCC2)=CC(=C1O)C(C)(C)C
null
N-[(3,5-di-tert-butyl-4-hydroxyphenyl)methyl]cyclohexanecarboxamide
null
null
null
InChI=1S/C9H18NO.HI/c1-9(2)7-10(3,4)6-5-8(9)11;/h5-7H2,1-4H3;1H/q+1;/p-1
BPDUNJQCMIKMDX-UHFFFAOYSA-M
[I-].CC1(C)C[N+](C)(C)CCC1=O
C9H18INO
null
null
1,1,3,3-tetramethyl-4-oxopiperidin-1-ium iodide
null
null
null
InChI=1S/2C17H12F4O5.2C6H15N.Ca/c2*1-8-6-9(2-4-11(8)14(15(22)23)16(24)25)12-7-10(3-5-13(12)18)26-17(19,20)21;2*1-4-7(5-2)6-3;/h2*2-7,14H,1H3,(H,22,23)(H,24,25);2*4-6H2,1-3H3;
BPDVDTDHAMZVJW-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=CC(OC(F)(F)F)=CC=C1F)C(C(O)=O)C(O)=O.CC1=C(C=CC(=C1)C1=CC(OC(F)(F)F)=CC=C1F)C(C(O)=O)C(O)=O.CCN(CC)CC.CCN(CC)CC.[Ca]
C46H54CaF8N2O10
null
null
bis(2-[2'-fluoro-3-methyl-5'-(trifluoromethoxy)-[1,1'-biphenyl]-4-yl]propanedioic acid) bis(triethylamine) calcium
null
null
null
InChI=1S/C15H19NO/c1-8-7-12-14(10(3)9(8)2)16-13-6-4-5-11(13)15(12)17/h7,15-17H,4-6H2,1-3H3
BPDZMSXURUIGPI-UHFFFAOYSA-N
CC1=C(C)C(C)=C2NC3=C(CCC3)C(O)C2=C1
C15H19NO
null
null
5,6,7-trimethyl-1H,2H,3H,4H,9H-cyclopenta[b]quinolin-9-ol
null
null
null
InChI=1S/C17H14ClN5O3S2/c1-17(2)15(24)22(11-7-6-10(9-19)12(18)8-11)16(27)23(17)13-4-3-5-14(21-13)28(20,25)26/h3-8H,1-2H3,(H2,20,25,26)
BPEAQTOVXXWKSB-UHFFFAOYSA-N
CC1(C)N(C(=S)N(C1=O)C1=CC(Cl)=C(C=C1)C#N)C1=CC=CC(=N1)[S](N)(=O)=O
C17H14ClN5O3S2
CC1(C)C(=O)N(c2ccc(C#N)c(Cl)c2)C(=S)N1c1cccc(S(N)(=O)=O)n1
6-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
6-[3-(3-chloro-4-cyanophenyl)-5,5-dimethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-2-sulfonamide
{"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001861","CHEMONTID:0002980","CHEMONTID:0001530","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001585","CHEMONTID:0001149","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:000415...
null
null
InChI=1S/C25H27F3O2S2/c1-14-12-15(2)18(20-21(29)23(3,4)32-24(5,6)22(20)31-7)13-17(14)16-10-8-9-11-19(16)30-25(26,27)28/h8-13H,1-7H3
BPEFCKBUROPMKO-UHFFFAOYSA-N
CSC1=C(C(=O)C(C)(C)SC1(C)C)C1=CC(=C(C)C=C1C)C1=C(OC(F)(F)F)C=CC=C1
C25H27F3O2S2
null
null
4-[4,6-dimethyl-2'-(trifluoromethoxy)-[1,1'-biphenyl]-3-yl]-2,2,6,6-tetramethyl-5-(methylsulfanyl)-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C33H44N2O9S/c1-31(2,3)43-30(37)35-20-18-32(19-21-35)16-17-33(23-32,29(36)34-44-28-11-7-8-22-41-28)45(38,39)25-14-12-24(13-15-25)42-27-10-6-5-9-26(27)40-4/h5-6,9-10,12-15,28H,7-8,11,16-23H2,1-4H3,(H,34,36)
BPEFTEHBTIJTLY-UHFFFAOYSA-N
COC1=C(OC2=CC=C(C=C2)[S](=O)(=O)C2(CCC3(C2)CCN(CC3)C(=O)OC(C)(C)C)C(=O)NOC2CCCCO2)C=CC=C1
C33H44N2O9S
null
null
tert-butyl 2-[4-(2-methoxyphenoxy)benzenesulfonyl]-2-[(oxan-2-yloxy)carbamoyl]-8-azaspiro[4.5]decane-8-carboxylate
null
null
null
InChI=1S/C31H29F2N3O3/c32-29(33)20-6-8-21(9-7-20)31-28(19-4-2-1-3-5-19)24(16-36-22-10-11-23(36)18-38-17-22)26(14-34)30(31,37)25-12-13-35-15-27(25)39-31/h1-9,12-13,15,22-24,26,28-29,37H,10-11,16-18H2/t22?,23?,24-,26-,28+,30-,31-/m0/s1
BPEFXLVDLHMARD-PVNHETMASA-N
O[C@@]12[C@@H](C#N)[C@H](CN3C4CCC3COC4)[C@@H](C3=CC=CC=C3)[C@@]1(OC1=CN=CC=C21)C1=CC=C(C=C1)C(F)F
C31H29F2N3O3
null
null
(2R,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2-hydroxy-4-({3-oxa-8-azabicyclo[3.2.1]octan-8-yl}methyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-3-carbonitrile
null
null
null
InChI=1S/C59H45BF4N2O2/c1-31-27-41(68-51(67)16-7-9-35-21-26-48-46-14-6-11-38-10-5-13-45(53(38)46)47-15-8-12-44(35)54(47)48)28-32(2)52(31)55-56-33(3)42-24-19-36-17-22-39(61)29-49(36)58(42)65(56)60(63,64)66-57(55)34(4)43-25-20-37-18-23-40(62)30-50(37)59(43)66/h5-6,8,10-15,17-18,21-23,26-30H,7,9,16,19-20,24-25H2,1-4H3
BPEJVXCKZXFWOG-UHFFFAOYSA-N
CC1=C2[N-](C3=C1CCC1=CC=C(F)C=C31)[B+3]([F-])([F-])[N]1=C3C(CCC4=CC=C(F)C=C34)=C(C)C1=C2C1=C(C)C=C(OC(=O)CCCC2=C3C=CC=C4C5=CC=CC6=C5C(=CC=C6)C(C=C2)=C34)C=C1C
C59H45BF4N2O2
null
null
null
null
null
null
InChI=1S/C23H23ClFN5O3S/c1-12(2)14-7-6-8-18(30-23(31)29(4)27-28-30)16(14)11-32-19-10-17(24)15(9-13(19)3)20-21(25)26-22(33-20)34-5/h6-10,12H,11H2,1-5H3
BPERLKCHTSPZJJ-UHFFFAOYSA-N
CSC1=NC(F)=C(O1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)C)N2N=NN(C)C2=O)C=C1Cl
C23H23ClFN5O3S
null
null
1-[2-({5-chloro-4-[4-fluoro-2-(methylsulfanyl)-1,3-oxazol-5-yl]-2-methylphenoxy}methyl)-3-(propan-2-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H41N3O6/c1-41(2,3)34-36-38(50-32-20-10-24(40(46)49-9)22-30(32)43-36)35(42(4,5)6)37-39(34)51-33-21-15-27(23-31(33)44-37)45(25-11-16-28(47-7)17-12-25)26-13-18-29(48-8)19-14-26/h10-23H,1-9H3
BPEVRMCXGWUFLW-UHFFFAOYSA-N
COC(=O)C1=CC=C2OC3=C(C4=NC5=CC(=CC=C5OC4=C(C3=NC2=C1)C(C)(C)C)N(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)C(C)(C)C
C42H41N3O6
null
null
methyl 9-[bis(4-methoxyphenyl)amino]-6,13-di-tert-butyl-5,12-dioxa-7,14-diazapentacene-2-carboxylate
null
null
null
InChI=1S/C18H19ClN2O2S2/c1-4-12-17(14-15(22)9(3)24-13(5-2)16(14)23)25-18(21-12)10-6-11(19)8-20-7-10/h6-9,13,23H,4-5H2,1-3H3
BPEXGYAXZUNGPB-UHFFFAOYSA-N
CCC1SC(C)C(=O)C(C2=C(CC)N=C(S2)C2=CN=CC(Cl)=C2)=C1O
C18H19ClN2O2S2
null
null
4-[2-(5-chloropyridin-3-yl)-4-ethyl-1,3-thiazol-5-yl]-6-ethyl-5-hydroxy-2-methyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C25H24Cl2F2O4/c1-12-9-13(2)16(11-15(12)14-7-8-17(26)18(10-14)33-22(28)29)25(27)20(31)23(3,4)19(30)24(5,6)21(25)32/h7-11,22H,1-6H3
BPEXTSXVBWMFFN-UHFFFAOYSA-N
CC1=CC(C)=C(C=C1C1(Cl)C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C1=CC(OC(F)F)=C(Cl)C=C1
C25H24Cl2F2O4
CC1=CC(C)=C(C=C1C1(Cl)C(=O)C(C)(C)C(=O)C(C)(C)C1=O)C1=CC(OC(F)F)=C(Cl)C=C1
null
2-chloro-2-[4'-chloro-3'-(difluoromethoxy)-4,6-dimethyl-[1,1'-biphenyl]-3-yl]-4,4,6,6-tetramethylcyclohexane-1,3,5-trione
null
null
null
InChI=1S/C46H30N2/c1-3-11-31(12-4-1)32-21-23-33(24-22-32)34-25-28-37(29-26-34)48-42-20-10-17-39-38-16-7-8-18-40(38)47(36-14-5-2-6-15-36)41-19-9-13-35-27-30-43(48)46(44(35)41)45(39)42/h1-30H
BPEYLPVAJWLJNG-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC3=C2C2=C(C=CC4=C2C1=CC=C4)N3C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C46H30N2
null
null
24-(4-{[1,1'-biphenyl]-4-yl}phenyl)-14-phenyl-14,24-diazahexacyclo[13.7.1.1³,²².0²,⁷.0⁸,¹³.0¹⁹,²³]tetracosa-1(22),2,4,6,8,10,12,15,17,19(23),20-undecaene
null
null
null
InChI=1S/C17H21N5O4S/c1-4-9-18-15(23)16(24)21-13-5-7-14(8-6-13)27(25,26)22-17-19-11(2)10-12(3)20-17/h5-8,10H,4,9H2,1-3H3,(H,18,23)(H,21,24)(H,19,20,22)
BPEYMKZICSGXGM-UHFFFAOYSA-N
CCCNC(=O)C(=O)NC1=CC=C(C=C1)[S](=O)(=O)NC1=NC(C)=CC(C)=N1
C17H21N5O4S
null
null
N'-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-N-propylethanediamide
null
null
null
InChI=1S/C17H6F13N/c18-10-6-31-5-9(13(19,20)17(28,29)30)11(10)12(15(24,25)16(12,26)27)7-1-3-8(4-2-7)14(21,22)23/h1-6H
BPFDZWBDRVAKGP-UHFFFAOYSA-N
FC1=C(C(=CN=C1)C(F)(F)C(F)(F)F)C1(C2=CC=C(C=C2)C(F)(F)F)C(F)(F)C1(F)F
C17H6F13N
null
null
3-fluoro-5-(1,1,2,2,2-pentafluoroethyl)-4-{2,2,3,3-tetrafluoro-1-[4-(trifluoromethyl)phenyl]cyclopropyl}pyridine
null
null
null
InChI=1S/C20H18Cl4N2O2/c1-10(25-11(2)27)12-4-3-5-14(8-12)26-19(28)18-17(20(18,23)24)13-6-7-15(21)16(22)9-13/h3-10,17-18H,1-2H3,(H,25,27)(H,26,28)/t10?,17-,18+/m0/s1
BPFHVJHSFKWIAU-GTQWPPQSSA-N
CC(NC(C)=O)C1=CC=CC(NC(=O)[C@H]2[C@H](C3=CC(Cl)=C(Cl)C=C3)C2(Cl)Cl)=C1
C20H18Cl4N2O2
null
null
(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)-N-[3-(1-acetamidoethyl)phenyl]cyclopropane-1-carboxamide
null
null
null
InChI=1S/C22H18Cl3N3O3/c23-16-5-13(6-17(24)7-16)19(8-21(29)31-12-18-2-1-3-30-18)20(10-27)15-4-14(9-26)22(25)28-11-15/h4-7,11,18-20H,1-3,8,12H2/t18?,19-,20+/m0/s1
BPFKLTBOFRIUPC-NRRUETGQSA-N
ClC1=CC(=CC(Cl)=C1)[C@H](CC(=O)OCC1CCCO1)[C@H](C#N)C1=CN=C(Cl)C(=C1)C#N
C22H18Cl3N3O3
null
null
(oxolan-2-yl)methyl (3R,4S)-4-(6-chloro-5-cyanopyridin-3-yl)-4-cyano-3-(3,5-dichlorophenyl)butanoate
null
null
null
InChI=1S/C34H44O4Si/c1-28(26-30(35)14-12-13-24-37-27-29-19-21-31(36-5)22-20-29)23-25-38-39(34(2,3)4,32-15-8-6-9-16-32)33-17-10-7-11-18-33/h6-11,15-22,28,30,35H,14,23-27H2,1-5H3/t28-,30-/m1/s1
BPFOJTRYJOAIEF-PQHLKRTFSA-N
C[C@H](CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)C[C@@H](CC#CCOCC3=CC=C(C=C3)OC)O
C34H44O4Si
CC(CCO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)C(C)(C)C)CC(CC#CCOCC3=CC=C(C=C3)OC)O
(5S,7R)-9-[tert-butyl(diphenyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-7-methylnon-2-yn-5-ol
(2R,4S)-2-{2-[(tert-butyldiphenylsilyl)oxy]ethyl}-8-[(4-methoxyphenyl)methoxy]oct-6-yn-4-ol
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0003196","CHEMONTID:0000128","CHEMONTID:0003200","CHEMONTID:0001661","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002542","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C15H18ClN3O2/c1-2-3-4-5-9-21-15(20)14(11-17)19-18-13-8-6-7-12(16)10-13/h6-8,10,18H,2-5,9H2,1H3
BPFPBIDKUXBUHI-UHFFFAOYSA-N
CCCCCCOC(=O)C(=NNC1=CC(Cl)=CC=C1)C#N
C15H18ClN3O2
null
null
hexyl [2-(3-chlorophenyl)hydrazin-1-ylidene](cyano)formate
null
null
null
InChI=1S/C25H31FN4O4/c1-5-8-18-11-19-23(27-12-18)34-22(16(2)13-30(24(19)32)17(3)15-31)14-29(4)25(33)28-21-10-7-6-9-20(21)26/h5-12,16-17,22,31H,13-15H2,1-4H3,(H,28,33)/b8-5+/t16-,17+,22+/m1/s1
BPFQPMHSEGKASF-UJVTXQAWSA-N
C\C=C\C1=CN=C2O[C@@H](CN(C)C(=O)NC3=C(F)C=CC=C3)[C@H](C)CN([C@@H](C)CO)C(=O)C2=C1
C25H31FN4O4
CC=CC1=CN=C2C(=C1)C(=O)N(CC(C(O2)CN(C)C(=O)NC3=CC=CC=C3F)C)C(C)CO
3-(2-fluorophenyl)-1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(E)-prop-1-enyl]-3,4-dihydro-2H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methylurea
1-(2-fluorophenyl)-3-{[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-8-[(1E)-prop-1-en-1-yl]-2H,3H,4H,5H,6H-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl}-3-methylurea
null
null
null
InChI=1S/C14H12/c1-2-12-13-7-3-5-10(13)9-11-6-4-8-14(11)12/h2-4,7-9H,1,5-6H2
BPFRWQKYSDFEJX-UHFFFAOYSA-N
C=CC1=C2C=CCC2=CC2=C1C=CC2
C14H12
null
null
4-ethenyl-1,7-dihydro-s-indacene
null
null
null
InChI=1S/C23H20Cl3N3O3S2/c1-14(13-30)10-15-2-4-16(5-3-15)27-23(33)28-17-6-8-19(9-7-17)34(31,32)29-18-11-20(24)22(26)21(25)12-18/h2-12,29-30H,13H2,1H3,(H2,27,28,33)
BPFVFGOLWNTEAT-UHFFFAOYSA-N
CC(CO)=CC1=CC=C(NC(=S)NC2=CC=C(C=C2)[S](=O)(=O)NC2=CC(Cl)=C(Cl)C(Cl)=C2)C=C1
C23H20Cl3N3O3S2
CC(CO)=CC1=CC=C(NC(=S)NC2=CC=C(C=C2)S(=O)(=O)NC2=CC(Cl)=C(Cl)C(Cl)=C2)C=C1
null
3-[4-(3-hydroxy-2-methylprop-1-en-1-yl)phenyl]-1-{4-[(3,4,5-trichlorophenyl)sulfamoyl]phenyl}thiourea
null
null
null
InChI=1S/C4H5N3.CHCl3/c5-4-6-2-1-3-7-4;2-1(3)4/h1-3H,(H2,5,6,7);1H
BPFXLMJZXXCODP-UHFFFAOYSA-N
ClC(Cl)Cl.NC1=NC=CC=N1
C5H6Cl3N3
null
null
pyrimidin-2-amine; trichloromethane
null
null
null
InChI=1S/C16H13F3N4O3/c1-2-25-14(24)12-7-8-23(21-12)9-10-3-5-11(6-4-10)13-20-15(26-22-13)16(17,18)19/h3-8H,2,9H2,1H3
BPFZKVUSMMSGSV-UHFFFAOYSA-N
CCOC(=O)C1=NN(CC2=CC=C(C=C2)C2=NOC(=N2)C(F)(F)F)C=C1
C16H13F3N4O3
null
null
ethyl 1-({4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}methyl)-1H-pyrazole-3-carboxylate
null
null
null
InChI=1S/C27H38N4O8/c1-15(32)39-14-21(29-31-24(35)38-5)27(36)11-9-19-18-7-6-16-12-17(28-30-23(34)37-4)8-10-25(16,2)22(18)20(33)13-26(19,27)3/h12,18-19,22,36H,6-11,13-14H2,1-5H3,(H,30,34)(H,31,35)/t18-,19-,22+,25-,26-,27-/m0/s1
BPGAMBQZMRXEEV-TWYCPAKYSA-N
[H][C@@]12CC[C@](O)(C(COC(C)=O)=NNC(=O)OC)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(CC[C@]12C)=NNC(=O)OC
C27H38N4O8
null
null
2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-7-{[(methoxycarbonyl)amino]imino}-9a,11a-dimethyl-10-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-{[(methoxycarbonyl)amino]imino}ethyl acetate
null
null
null
InChI=1S/C39H51N5/c40-28-36(26-33-16-7-2-8-17-33)42-30-38-22-13-25-44(38)31-39(35-20-11-4-12-21-35)43-29-37(27-34-18-9-3-10-19-34)41-24-23-32-14-5-1-6-15-32/h1-12,14-21,36-39,41-43H,13,22-31,40H2/t36-,37-,38-,39+/m0/s1
BPGCFJFMXFPABQ-BTSKBWHGSA-N
NC[C@H](CC1=CC=CC=C1)NC[C@@H]1CCCN1C[C@@H](NC[C@H](CC1=CC=CC=C1)NCCC1=CC=CC=C1)C1=CC=CC=C1
C39H51N5
null
null
[(1S)-2-[(2S)-2-({[(2S)-1-amino-3-phenylpropan-2-yl]amino}methyl)pyrrolidin-1-yl]-1-phenylethyl][(2S)-3-phenyl-2-[(2-phenylethyl)amino]propyl]amine
null
null
null
InChI=1S/C12H10O3S/c1-7-4-3-5-8-11(14)9(16-12(7)8)6-10(13)15-2/h3-6H,1-2H3
BPGKDCDCGXEZFJ-UHFFFAOYSA-N
COC(=O)C=C1SC2=C(C)C=CC=C2C1=O
C12H10O3S
COC(=O)C=C1SC2=C(C)C=CC=C2C1=O
null
methyl 2-(7-methyl-3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene)acetate
null
null
null
InChI=1S/C10H9NOS/c1-7(12)10-4-3-9(13-2)5-8(10)6-11/h3-5H,1-2H3
BPGOCKRDWPQPCZ-UHFFFAOYSA-N
CSC1=CC(C#N)=C(C=C1)C(C)=O
C10H9NOS
CSC1=CC(C#N)=C(C=C1)C(C)=O
null
2-acetyl-5-(methylsulfanyl)benzonitrile
null
null
null
InChI=1S/C16H19N3O6/c1-11(2)9-23-10-24-18-6-5-16-17-8-15(25-16)12-3-4-14(20)13(7-12)19(21)22/h3-4,6-8,11,20H,5,9-10H2,1-2H3
BPGRQSQCCKKURW-UHFFFAOYSA-N
CC(C)COCON=CCC1=NC=C(O1)C1=CC(=C(O)C=C1)[N](=O)=O
C16H19N3O6
null
null
4-[2-(2-{[(2-methylpropoxy)methoxy]imino}ethyl)-1,3-oxazol-5-yl]-2-nitrophenol
null
null
null
InChI=1S/C18H18BrNO/c1-12-6-7-16(20-17(21)18(2)8-9-18)15(10-12)13-4-3-5-14(19)11-13/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)
BPGSKBZBRYSPHJ-UHFFFAOYSA-N
CC1=CC(=C(NC(=O)C2(C)CC2)C=C1)C1=CC(Br)=CC=C1
C18H18BrNO
null
null
N-{3'-bromo-5-methyl-[1,1'-biphenyl]-2-yl}-1-methylcyclopropane-1-carboxamide
null
null
null
InChI=1S/C23H22Cl2N4O2S/c1-12-21-20(19(28-27-12)18-15(25)10-14(24)11-16(18)30-2)26-23(31-3)29(21)22(13-6-4-7-13)17-8-5-9-32-17/h5,8-11,13,22H,4,6-7H2,1-3H3
BPGSUZDZFBHBAI-UHFFFAOYSA-N
COC1=NC2=C(N=NC(C)=C2N1C(C1CCC1)C1=CC=CS1)C1=C(OC)C=C(Cl)C=C1Cl
C23H22Cl2N4O2S
COC1=NC2=C(N=NC(C)=C2N1C(C1CCC1)C1=CC=CS1)C1=C(OC)C=C(Cl)C=C1Cl
null
1-[cyclobutyl(thiophen-2-yl)methyl]-4-(2,4-dichloro-6-methoxyphenyl)-2-methoxy-7-methyl-1H-imidazo[4,5-d]pyridazine
null
null
null
InChI=1S/C12H10Cl2N4O2/c1-6(19)20-8-3-2-7(4-8)18-5-15-9-10(13)16-12(14)17-11(9)18/h2-3,5,7-8H,4H2,1H3/t7-,8-/m0/s1
BPGVTDOAZKPXQZ-YUMQZZPRSA-N
CC(=O)O[C@@H]1C[C@H](C=C1)N1C=NC2=C(Cl)N=C(Cl)N=C12
C12H10Cl2N4O2
CC(=O)OC1CC(C=C1)N1C=NC2=C(Cl)N=C(Cl)N=C12
null
(1R,4R)-4-(2,6-dichloro-9H-purin-9-yl)cyclopent-2-en-1-yl acetate
null
null
null
InChI=1S/C26H38N4O4S/c1-4-6-7-8-11-22-27-17-21(25(32)34-23-13-16-28-29(23)5-2)24(31)30(22)20-10-9-14-26(15-12-20)33-18-19(3)35-26/h13,16-17,19-20H,4-12,14-15,18H2,1-3H3
BPGXUKDUYDDHRT-UHFFFAOYSA-N
CCCCCCC1=NC=C(C(=O)OC2=CC=NN2CC)C(=O)N1C1CCCC2(CC1)OCC(C)S2
C26H38N4O4S
null
null
1-ethyl-1H-pyrazol-5-yl 2-hexyl-1-{3-methyl-1-oxa-4-thiaspiro[4.6]undecan-8-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C13H18N2O/c1-13(11-7-5-4-6-8-11)9-10-14(2)12(16)15(13)3/h4-8H,9-10H2,1-3H3
BPGZOMMLUOUBLZ-UHFFFAOYSA-N
CN1CCC(C)(N(C)C1=O)C1=CC=CC=C1
C13H18N2O
null
null
1,3,4-trimethyl-4-phenyl-1,3-diazinan-2-one
null
{"de":1}
null
InChI=1S/C15H14N6O2S/c16-14(18-10-4-2-1-3-5-10)9-21-17-8-11(19-21)12-6-7-13(24-12)15(22)20-23/h1-8,23H,9H2,(H2,16,18)(H,20,22)
BPHDAGURWDIDAQ-UHFFFAOYSA-N
ONC(=O)C1=CC=C(S1)C1=NN(CC(=N)NC2=CC=CC=C2)N=C1
C15H14N6O2S
null
null
N-hydroxy-5-{2-[(N-phenylcarbamimidoyl)methyl]-2H-1,2,3-triazol-4-yl}thiophene-2-carboxamide
null
null
null
InChI=1S/C22H23ClN4O4/c1-15-5-6-17(13-16(15)14-24-22(28)30-3)27-11-9-19(26-27)18-7-8-20(25-21(18)29-2)31-12-4-10-23/h4-11,13H,12,14H2,1-3H3,(H,24,28)
BPHDHKIJDKVQDH-UHFFFAOYSA-N
COC(=O)NCC1=C(C)C=CC(=C1)N1C=CC(=N1)C1=C(OC)N=C(OCC=CCl)C=C1
C22H23ClN4O4
null
null
methyl N-{[5-(3-{6-[(3-chloroprop-2-en-1-yl)oxy]-2-methoxypyridin-3-yl}-1H-pyrazol-1-yl)-2-methylphenyl]methyl}carbamate
null
null
null
InChI=1S/C19H11F4N7O4S2/c20-13-10(6-7-11(19(21,22)23)14(13)36(33)18-28-29-30-35-18)16(32)25-17-27-26-12(34-17)8-24-15(31)9-4-2-1-3-5-9/h1-7H,8H2,(H,24,31)(H,25,27,32)
BPHFICRCXPCPRD-UHFFFAOYSA-N
FC1=C(C=CC(=C1[S](=O)C1=NN=NS1)C(F)(F)F)C(=O)NC1=NN=C(CNC(=O)C2=CC=CC=C2)O1
C19H11F4N7O4S2
null
null
2-fluoro-N-{5-[(phenylformamido)methyl]-1,3,4-oxadiazol-2-yl}-3-(1,2,3,4-thiatriazole-5-sulfinyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C20H20N4/c1-3-7-16(8-4-1)13-24-12-11-18-19(14-24)21-15-22-20(18)23-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22,23)
BPHFSVWCZSSQMH-UHFFFAOYSA-N
C(N1CCC2=C(NC3=CC=CC=C3)N=CN=C2C1)C1=CC=CC=C1
C20H20N4
C1CN(CC2=C1C(=NC=N2)NC3=CC=CC=C3)CC4=CC=CC=C4
7-benzyl-N-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
7-benzyl-N-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0000284","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0002451","CHEMONTID:0004139","CHEMONTID:0004150"],"substituents":["Pyridopyrimidine","Benzylamine","Ani...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C20H23Cl2N3OS/c21-16-9-8-15(10-17(16)22)18(26)12-27-20-24-23-19(14-4-2-1-3-5-14)25(20)11-13-6-7-13/h8-10,13-14H,1-7,11-12H2
BPHFTLOYLDQNGT-UHFFFAOYSA-N
ClC1=C(Cl)C=C(C=C1)C(=O)CSC1=NN=C(C2CCCCC2)N1CC1CC1
C20H23Cl2N3OS
null
null
2-{[5-cyclohexyl-4-(cyclopropylmethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(3,4-dichlorophenyl)ethan-1-one
null
null
null
InChI=1S/C20H23FN2O6/c1-11-5-15(18(24)27-3)16(6-11)22-19(25)20(28-4)10-17(23-29-20)12-7-13(21)9-14(8-12)26-2/h5,7-9,15-16H,6,10H2,1-4H3,(H,22,25)
BPHGAHJCIZYSQO-UHFFFAOYSA-N
COC(=O)C1C=C(C)CC1NC(=O)C1(CC(=NO1)C1=CC(OC)=CC(F)=C1)OC
C20H23FN2O6
null
null
methyl 5-[3-(3-fluoro-5-methoxyphenyl)-5-methoxy-4,5-dihydro-1,2-oxazole-5-amido]-3-methylcyclopent-2-ene-1-carboxylate
null
null
null
InChI=1S/C17H26ClN3OS/c1-5-21(3)11-19-14-9-15(23-4)17(20-16(14)18)22-10-13-7-6-12(2)8-13/h9,11-13H,5-8,10H2,1-4H3
BPHHEUMYJJFFBZ-UHFFFAOYSA-N
CCN(C)C=NC1=CC(SC)=C(OCC2CCC(C)C2)N=C1Cl
C17H26ClN3OS
null
null
N'-{2-chloro-6-[(3-methylcyclopentyl)methoxy]-5-(methylsulfanyl)pyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C13H8Cl3N9/c14-9-1-7(2-10(15)12(9)16)4-24-6-11(18-23-24)25-5-8(3-17-25)13-19-21-22-20-13/h1-3,5-6H,4H2,(H,19,20,21,22)
BPHJMSPNVFIOQD-UHFFFAOYSA-N
ClC1=CC(CN2C=C(N=N2)N2C=C(C=N2)C2=NN=NN2)=CC(Cl)=C1Cl
C13H8Cl3N9
C1=C(C=C(C(=C1Cl)Cl)Cl)CN2C=C(N=N2)N3C=C(C=N3)C4=NNN=N4
5-[1-[1-[(3,4,5-trichlorophenyl)methyl]triazol-4-yl]pyrazol-4-yl]-2H-tetrazole
5-(1-{1-[(3,4,5-trichlorophenyl)methyl]-1H-1,2,3-triazol-4-yl}-1H-pyrazol-4-yl)-1H-1,2,3,4-tetrazole
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0000099","CHEMONTID:0000111","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001099","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":1}
null
InChI=1S/C22H18Cl2FNO4/c1-12(27)20(22(29)30-2)19(28)10-16(15-7-4-8-18(23)21(15)24)17(11-26)13-5-3-6-14(25)9-13/h3-9,16-17,20H,10H2,1-2H3/t16-,17-,20?/m1/s1
BPHJVNCRVWAGLP-LGJCEAAXSA-N
COC(=O)C(C(C)=O)C(=O)C[C@@H]([C@H](C#N)C1=CC(F)=CC=C1)C1=C(Cl)C(Cl)=CC=C1
C22H18Cl2FNO4
null
null
methyl (5S,6S)-2-acetyl-6-cyano-5-(2,3-dichlorophenyl)-6-(3-fluorophenyl)-3-oxohexanoate
null
null
null
InChI=1S/C24H25FN2O/c1-16-11-17(8-9-19(16)23(2,3)4)24(14-28-15-24)22-18(12-26-13-20(22)25)21-7-5-6-10-27-21/h5-13H,14-15H2,1-4H3
BPHPVMWSTMYSTB-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1(COC1)C1=C(F)C=NC=C1C1=CC=CC=N1)C(C)(C)C
C24H25FN2O
null
null
4'-[3-(4-tert-butyl-3-methylphenyl)oxetan-3-yl]-5'-fluoro-2,3'-bipyridine
null
null
null
InChI=1S/C28H22N2O2Se/c31-14-15-32-17-33-28-24-7-2-1-6-23(24)25(29-30-28)16-21-11-10-20-9-8-18-4-3-5-19-12-13-22(21)27(20)26(18)19/h1-13,31H,14-17H2
BPHRYJLFBICFFB-UHFFFAOYSA-N
OCCOC[Se]C1=NN=C(CC2=C3C=CC4=CC=CC5=CC=C(C=C2)C3=C45)C2=C1C=CC=C2
C28H22N2O2Se
OCCOC[Se]C1=NN=C(CC2=C3C=CC4=CC=CC5=CC=C(C=C2)C3=C45)C2=C1C=CC=C2
null
2-[({4-[(pyren-1-yl)methyl]phthalazin-1-yl}selanyl)methoxy]ethan-1-ol
null
null
null
InChI=1S/C13F24/c14-3(15,5(18,19)7(22,23)9(26,27)11(30,31)13(35,36)37)1-2-4(16,17)6(20,21)8(24,25)10(28,29)12(32,33)34
BPHSRFSLFIYLBI-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C13F24
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
null
tetracosafluorotridec-6-yne
null
null
null
InChI=1S/C17H29NO3S/c1-4-5-6-7-8-9-10-18-17(19)15-11-13(2)14(3)12-16(15)22(18,20)21/h15-16H,4-12H2,1-3H3
BPHVNFTZYYOYPV-UHFFFAOYSA-N
CCCCCCCCN1C(=O)C2CC(C)=C(C)CC2[S]1(=O)=O
C17H29NO3S
null
null
5,6-dimethyl-2-octyl-2,3,3a,4,7,7a-hexahydro-1λ⁶,2-benzothiazole-1,1,3-trione
null
null
null
InChI=1S/C16H20Cl2N2O2S/c1-12-4-6-15(7-5-12)23(21,22)20-16(11-19)8-2-3-13(16)9-14(18)10-17/h4-7,13-14,20H,2-3,8-10H2,1H3/t13-,14?,16+/m0/s1
BPHXUMVROCRFCD-KEAXLXIPSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N[C@]1(CCC[C@H]1CC(Cl)CCl)C#N
C16H20Cl2N2O2S
CC1=CC=C(C=C1)S(=O)(=O)NC1(CCCC1CC(Cl)CCl)C#N
null
N-[(1S,2S)-1-cyano-2-(2,3-dichloropropyl)cyclopentyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C22H24O5/c1-24-18-11-8-17(9-12-18)15-26-22-19(27-21(23)14-20(22)25-2)13-10-16-6-4-3-5-7-16/h3-9,11-12,14,19,22H,10,13,15H2,1-2H3/t19-,22-/m1/s1
BPIBTEMXERMGNY-DENIHFKCSA-N
COC1=CC=C(C=C1)CO[C@@H]2[C@H](OC(=O)C=C2OC)CCC3=CC=CC=C3
C22H24O5
COC1=CC=C(C=C1)COC2C(OC(=O)C=C2OC)CCC3=CC=CC=C3
(2R,3R)-4-methoxy-3-[(4-methoxyphenyl)methoxy]-2-(2-phenylethyl)-2,3-dihydropyran-6-one
(5R,6R)-4-methoxy-5-[(4-methoxyphenyl)methoxy]-6-(2-phenylethyl)-5,6-dihydro-2H-pyran-2-one
{"alternativeParents":["CHEMONTID:0002542","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0001211","CHEMONTID:0000128","CHEMONTID:0003891","CHEMONTID:0003626","CHEMONTID:0000050","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
null
null
InChI=1S/C23H26ClNO4/c1-27-15-18(23(26)28-2)13-17-14-19(9-10-21(17)24)29-12-4-6-22-20(16-7-8-16)5-3-11-25-22/h3,5,9-11,14-16H,4,6-8,12-13H2,1-2H3
BPIBXACUWHHZET-UHFFFAOYSA-N
COC=C(CC1=C(Cl)C=CC(OCCCC2=C(C=CC=N2)C2CC2)=C1)C(=O)OC
C23H26ClNO4
null
null
methyl 2-({2-chloro-5-[3-(3-cyclopropylpyridin-2-yl)propoxy]phenyl}methyl)-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C19H16F3IN2O3S2/c1-4-9-7-6-8-10-12(9)13(18(29-10)30-19(20,21)22)14-15(28-11(26)5-2)16(23)24-25(3)17(14)27/h6-8H,4-5H2,1-3H3
BPICOBVTQIOONQ-UHFFFAOYSA-N
CCC(=O)OC1=C(C2=C(SC(F)(F)F)SC3=CC=CC(CC)=C23)C(=O)N(C)N=C1I
C19H16F3IN2O3S2
null
null
5-{4-ethyl-2-[(trifluoromethyl)sulfanyl]-1-benzothiophen-3-yl}-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C23H18Cl2F2N4O3S/c1-2-35(33,34)23-21(30-6-5-29-11-15(20(26)27)9-18(29)22(30)32)28-19-4-3-13(12-31(19)23)14-7-16(24)10-17(25)8-14/h3-4,7-12,20H,2,5-6H2,1H3
BPICWYFBGHNTJB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=CC(Cl)=CC(Cl)=C1)N1CCN2C=C(C=C2C1=O)C(F)F
C23H18Cl2F2N4O3S
null
null
2-[6-(3,5-dichlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-7-(difluoromethyl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-1-one
null
null
null
InChI=1S/C13H22O3/c1-5-7-8-9-10-15-12(6-2)13(14)16-11(3)4/h6,8-9,11H,5,7,10H2,1-4H3/b9-8-,12-6+
BPIFUFUBAQZRFT-HQBPLYTQSA-N
CCC\C=C/CO\C(=C\C)C(=O)OC(C)C
C13H22O3
CCCC=CCOC(=CC)C(=O)OC(C)C
propan-2-yl (E)-2-[(Z)-hex-2-enoxy]but-2-enoate
propan-2-yl (2E)-2-[(2Z)-hex-2-en-1-yloxy]but-2-enoate
{"alternativeParents":["CHEMONTID:0003626","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fatty aci...
null
null
InChI=1S/C15H20N2O4/c1-13(2)9-7-8-10(16(18)19)12(17(20)21)11(9)14(3,4)15(13,5)6/h7-8H,1-6H3
BPIMFAVJIYBBQG-UHFFFAOYSA-N
CC1(C)C2=CC=C(C(=C2C(C)(C)C1(C)C)[N](=O)=O)[N](=O)=O
C15H20N2O4
CC1(C2=C(C(=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])C(C1(C)C)(C)C)C
1,1,2,2,3,3-hexamethyl-4,5-dinitroindene
1,1,2,2,3,3-hexamethyl-4,5-dinitro-2,3-dihydro-1H-indene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents":["Indane","Nitroaromatic compound","C-nitro compound","Organic nitro compound","Organic oxoazanium...
{"wo":1,"us":1}
null
InChI=1S/C36H24N2S/c1-36(2)28-18-16-22(20-27(28)33-25-10-4-8-14-32(25)39-34(33)36)21-15-17-24-26(19-21)23-9-3-6-12-30(23)38-31-13-7-5-11-29(31)37-35(24)38/h3-20H,1-2H3
BPIODYJVKOCDHI-UHFFFAOYSA-N
CC1(C)C2=C(C3=CC=CC=C3S2)C2=CC(=CC=C12)C1=CC=C2C3=NC4=CC=CC=C4N3C3=CC=CC=C3C2=C1
C36H24N2S
null
null
5-{10,10-dimethyl-8-thiatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-1(9),2,4,6,11,13,15-heptaen-14-yl}-14,21-diazapentacyclo[12.7.0.0²,⁷.0⁸,¹³.0¹⁵,²⁰]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
null
null
null
InChI=1S/C18H16Br2F2N4O2S/c1-3-25(15(27)10-5-6-13(12(20)7-10)28-17(21)22)14-16(29-4-2)26-9-11(19)8-23-18(26)24-14/h5-9,17H,3-4H2,1-2H3
BPIQATWFZCBGGQ-UHFFFAOYSA-N
CCSC1=C(N=C2N=CC(Br)=CN12)N(CC)C(=O)C1=CC(Br)=C(OC(F)F)C=C1
C18H16Br2F2N4O2S
null
null
3-bromo-N-[6-bromo-3-(ethylsulfanyl)imidazo[1,2-a]pyrimidin-2-yl]-4-(difluoromethoxy)-N-ethylbenzamide
null
null
null
InChI=1S/C12H15ClO2/c13-9-5-7-10(8-6-9)15-12-4-2-1-3-11(12)14/h5-8,11-12,14H,1-4H2/t11-,12-/m1/s1
BPIQEVJFWMOTOR-VXGBXAGGSA-N
O[C@@H]1CCCC[C@H]1OC1=CC=C(Cl)C=C1
C12H15ClO2
C1CCC(C(C1)O)OC2=CC=C(C=C2)Cl
(1R,2R)-2-(4-chlorophenoxy)cyclohexan-1-ol
(1R,2R)-2-(4-chlorophenoxy)cyclohexan-1-ol
null
null
null
InChI=1S/C18H18N2O5/c1-4-24-17(21)15-13-8-10-6-7-11(23-3)9-12(10)14(13)19-16(20-15)18(22)25-5-2/h6-7,9H,4-5,8H2,1-3H3
BPIQWPDZRTXMPE-UHFFFAOYSA-N
CCOC(=O)C1=NC(C(=O)OCC)=C2CC3=CC=C(OC)C=C3C2=N1
C18H18N2O5
CCOC(=O)C1=NC(=NC2=C1CC3=C2C=C(C=C3)OC)C(=O)OCC
diethyl 8-methoxy-5H-indeno[1,2-d]pyrimidine-2,4-dicarboxylate
2,4-diethyl 8-methoxy-5H-indeno[1,2-d]pyrimidine-2,4-dicarboxylate
null
null
null
InChI=1S/C2H2O4.Ag.Eu.H2O4S.2H2O/c3-1(4)2(5)6;;;1-5(2,3)4;;/h(H,3,4)(H,5,6);;;(H2,1,2,3,4);2*1H2/q;2*+2;;;/p-4
BPIRFOZNHUWUBA-UHFFFAOYSA-J
[OH2][Eu++]12([OH2][Ag++][O-]1C(=O)C(=O)[O-]2)[O-][S]([O-])(=O)=O
C2H4AgEuO10S
null
null
1-hydroxy-3,4-dioxo-O-sulfonato-2λ³,5,7λ⁴-trioxa-6-argenta-1-europabicyclo[3.2.0]heptane-1,1,6,6-tetrakis(ylium)-2-id-5-uid-1-olate
null
null
null
InChI=1S/C25H22BrF3O4/c1-11-8-12(2)17(16(26)9-11)18-21(30)19-20(22(18)31)24(3)10-15(23(19)33-24)13-4-6-14(7-5-13)32-25(27,28)29/h4-9,15,19-20,23,30H,10H2,1-3H3
BPIRGDAVTMIUDD-UHFFFAOYSA-N
CC1=CC(Br)=C(C2=C(O)C3C4OC(C)(CC4C4=CC=C(OC(F)(F)F)C=C4)C3C2=O)C(C)=C1
C25H22BrF3O4
CC1=CC(Br)=C(C2=C(O)C3C4OC(C)(CC4C4=CC=C(OC(F)(F)F)C=C4)C3C2=O)C(C)=C1
null
4-(2-bromo-4,6-dimethylphenyl)-5-hydroxy-1-methyl-8-[4-(trifluoromethoxy)phenyl]-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C27H36O6/c1-4-6-7-8-9-10-19-31-24-15-11-23(12-16-24)27(29)33-25-17-13-22(14-18-25)26(28)32-20-21(3)30-5-2/h11-18,21H,4-10,19-20H2,1-3H3
BPIZLWQWKUPQFJ-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C(=O)OCC(C)OCC
C27H36O6
CCCCCCCCOC1=CC=C(C=C1)C(=O)OC1=CC=C(C=C1)C(=O)OCC(C)OCC
null
4-[(2-ethoxypropoxy)carbonyl]phenyl 4-(octyloxy)benzoate
null
null
null
InChI=1S/C23H24N4O6S/c1-34(31,32)27-12-19(20(13-27)23(29)26-30)22(28)25-17-6-8-18(9-7-17)33-14-15-10-16-4-2-3-5-21(16)24-11-15/h2-11,19-20,30H,12-14H2,1H3,(H,25,28)(H,26,29)/t19-,20-/m0/s1
BPJDAQBGQXVIHJ-PMACEKPBSA-N
C[S](=O)(=O)N1C[C@@H]([C@H](C1)C(=O)NC1=CC=C(OCC2=CC3=C(C=CC=C3)N=C2)C=C1)C(=O)NO
C23H24N4O6S
CS(=O)(=O)N1CC(C(C1)C(=O)NC1=CC=C(OCC2=CC3=C(C=CC=C3)N=C2)C=C1)C(=O)NO
null
(3R,4R)-N3-hydroxy-1-methanesulfonyl-N4-{4-[(quinolin-3-yl)methoxy]phenyl}pyrrolidine-3,4-dicarboxamide
null
null
null
InChI=1S/C39H25N3/c1-2-8-29(9-3-1)38-35-11-4-5-14-36(35)41-39(42-38)31-21-17-27(18-22-31)26-15-19-28(20-16-26)32-12-6-13-34-33(32)24-23-30-10-7-25-40-37(30)34/h1-25H
BPJFLUHGPOEQNZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC(=NC2=C1C=CC=C2)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=CC2=C3N=CC=CC3=CC=C12
C39H25N3
C1=CC=C(C=C1)C2=NC(=NC3=CC=CC=C32)C4=CC=C(C=C4)C5=CC=C(C=C5)C6=CC=CC7=C6C=CC8=C7N=CC=C8
7-[4-[4-(4-phenylquinazolin-2-yl)phenyl]phenyl]benzo[h]quinoline
2-(4'-{benzo[h]quinolin-7-yl}-[1,1'-biphenyl]-4-yl)-4-phenylquinazoline
null
null
null
InChI=1S/C17H15IN6O3S/c1-2-28(26,27)16-15(21-14-7-11(18)8-19-24(14)16)22-6-5-13-20-12(10-3-4-10)9-23(13)17(22)25/h5-10H,2-4H2,1H3
BPJLIKFBQYCHFJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=NN12)N1C=CC2=NC(=CN2C1=O)C1CC1
C17H15IN6O3S
null
null
2-cyclopropyl-6-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-b]pyridazin-2-yl]-5H,6H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C22H12Cl2N2S4/c23-13-1-3-14(4-2-13)25-26-22-12-10-20(30-22)18-8-6-16(28-18)15-5-7-17(27-15)19-9-11-21(24)29-19/h1-12H
BPJMVXRGEPZDGB-UHFFFAOYSA-N
ClC1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)C1=CC=C(S1)N=NC1=CC=C(Cl)C=C1
C22H12Cl2N2S4
null
null
(5'-{5'-chloro-[2,2'-bithiophen]-5-yl}-[2,2'-bithiophen]-5-yl)(4-chlorophenyl)diazene
null
null
null
InChI=1S/C17H34N4O2Si/c1-6-20-13-19(14-24(3,4)5)12-16(21(22)23)17(20)18(2)11-15-9-7-8-10-15/h15H,6-14H2,1-5H3
BPJOLADTBUKRHV-UHFFFAOYSA-N
CCN1CN(C[Si](C)(C)C)CC(=C1N(C)CC1CCCC1)[N](=O)=O
C17H34N4O2Si
null
null
N-(cyclopentylmethyl)-3-ethyl-N-methyl-5-nitro-1-[(trimethylsilyl)methyl]-1,2,3,6-tetrahydropyrimidin-4-amine
null
null
null
InChI=1S/C20H20FN7O2/c1-12-6-5-7-17(27-20(29)26(4)24-25-27)15(12)11-30-19-9-16(21)18(8-13(19)2)28-22-10-14(3)23-28/h5-10H,11H2,1-4H3
BPJQOUFZBRBBQN-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N3N=CC(C)=N3)C(F)=C2)C(C)=CC=C1
C20H20FN7O2
null
null
1-(2-{[5-fluoro-2-methyl-4-(4-methyl-2H-1,2,3-triazol-2-yl)phenoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H12N2S2/c1-9-14(18-10(2)16-9)11-3-4-13(15-7-11)12-5-6-17-8-12/h3-8H,1-2H3
BPJUAPBBROWRJE-UHFFFAOYSA-N
CC1=NC(C)=C(S1)C1=CN=C(C=C1)C1=CSC=C1
C14H12N2S2
null
null
5-(2,4-dimethyl-1,3-thiazol-5-yl)-2-(thiophen-3-yl)pyridine
null
null
null
InChI=1S/C37H58N6O7S2/c1-10-13-38-31(48)28(46)23(16-22-11-12-22)39-30(47)24-17-37(51-14-15-52-37)21-43(24)32(49)29(35(5,6)7)41-33(50)40-25(34(2,3)4)20-42-26(44)18-36(8,9)19-27(42)45/h10,22-25,29H,1,11-21H2,2-9H3,(H,38,48)(H,39,47)(H2,40,41,50)/t23?,24-,25-,29+/m0/s1
BPJVIJLDVWJKKU-VMQJWZCESA-N
CC1(CC(=O)N(C(=O)C1)C[C@@H](C(C)(C)C)NC(=O)N[C@H](C(=O)N2CC3(C[C@H]2C(=O)NC(CC4CC4)C(=O)C(=O)NCC=C)SCCS3)C(C)(C)C)C
C37H58N6O7S2
CC1(CC(=O)N(C(=O)C1)CC(C(C)(C)C)NC(=O)NC(C(=O)N2CC3(CC2C(=O)NC(CC4CC4)C(=O)C(=O)NCC=C)SCCS3)C(C)(C)C)C
(8S)-N-[1-cyclopropyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-7-[(2S)-2-[[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoylamino]-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
4-cyclopropyl-3-{[(8S)-7-[(2S)-2-({[(2R)-1-(4,4-dimethyl-2,6-dioxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-3,3-dimethylbutanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]formamido}-2-oxo-N-(prop-2-en-1-yl)butanamide
{"alternativeParents":["CHEMONTID:0004830","CHEMONTID:0004310","CHEMONTID:0001224","CHEMONTID:0002309","CHEMONTID:0002256","CHEMONTID:0001582","CHEMONTID:0003023","CHEMONTID:0000164","CHEMONTID:0002133","CHEMONTID:0001096","CHEMONTID:0001658","CHEMONTID:0003373","CHEMONTID:0001664","CHEMONTID:0003033","CHEMONTID:000166...
null
null
InChI=1S/C23H26Cl2FNS2/c1-5-6-15(2)17(4)29-23(27-19-8-9-20(25)21(26)14-19)11-12-28-22-10-7-18(24)13-16(22)3/h7-15,17H,5-6H2,1-4H3/b12-11+,27-23?
BPJYBPTWOHOJAH-YXRXXFHGSA-N
CCCC(C)C(C)SC(\C=C\SC1=C(C)C=C(Cl)C=C1)=NC1=CC(F)=C(Cl)C=C1
C23H26Cl2FNS2
null
null
(2E)-3-[(4-chloro-2-methylphenyl)sulfanyl]-N-(4-chloro-3-fluorophenyl)-1-[(3-methylhexan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C22H19FN2O5/c1-29-22(28)17-10-18(25-8-2-3-19(25)26)16-9-15(11-24-20(16)21(17)27)30-12-13-4-6-14(23)7-5-13/h4-7,9-11,27H,2-3,8,12H2,1H3
BPJZNDDUBUJSLE-UHFFFAOYSA-N
COC(=O)C1=C(O)C2=C(C=C(OCC3=CC=C(F)C=C3)C=N2)C(=C1)N1CCCC1=O
C22H19FN2O5
null
null
methyl 3-[(4-fluorophenyl)methoxy]-8-hydroxy-5-(2-oxopyrrolidin-1-yl)quinoline-7-carboxylate
null
null
null
InChI=1S/C22H24FN3O/c1-15(2)25-26-21(12-17-5-4-10-24-14-17)19-9-7-16(11-20(19)23)6-8-18-13-22(18)27-3/h4-5,7,9-11,14-15,18,22,25H,12-13H2,1-3H3
BPKAYKWMNNFCOJ-UHFFFAOYSA-N
COC1CC1C#CC1=CC(F)=C(C=C1)C(CC1=CN=CC=C1)=NNC(C)C
C22H24FN3O
null
null
3-(2-{2-fluoro-4-[2-(2-methoxycyclopropyl)ethynyl]phenyl}-2-[2-(propan-2-yl)hydrazin-1-ylidene]ethyl)pyridine
null
null
null
InChI=1S/C16H23N/c1-5-7-12-17-14-11-9-8-10-13(14)16(3,4)15(17)6-2/h6,8-11H,5,7,12H2,1-4H3
BPKCXXGMRCPWML-UHFFFAOYSA-N
CCCCN1C(=CC)C(C)(C)C2=CC=CC=C12
C16H23N
null
null
1-butyl-2-ethylidene-3,3-dimethyl-2,3-dihydro-1H-indole
null
null
null
InChI=1S/C33H44N2O7/c1-4-8-26-21-23(2)17-20-41-31(38)16-14-29(37)32(39)35-19-6-5-10-27(35)33(40)42-30(24(3)11-13-28(26)36)15-12-25-9-7-18-34-22-25/h4,7,9,18,21-22,24,26-27,30H,1,5-6,8,10-17,19-20H2,2-3H3/b23-21+/t24-,26?,27+,30-/m1/s1
BPKFAJBSEPNJFM-BFEADGNNSA-N
C[C@@H]1CCC(=O)C(/C=C(/CCOC(=O)CCC(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]1CCC3=CN=CC=C3)\C)CC=C
C33H44N2O7
CC1CCC(=O)C(C=C(CCOC(=O)CCC(=O)C(=O)N2CCCCC2C(=O)OC1CCC3=CN=CC=C3)C)CC=C
(10E,16R,17R,20S)-10,16-dimethyl-12-prop-2-enyl-17-(2-pyridin-3-ylethyl)-7,18-dioxa-1-azabicyclo[18.4.0]tetracos-10-ene-2,3,6,13,19-pentone
(3R,4R,23aS)-4,10-dimethyl-8-(prop-2-en-1-yl)-3-[2-(pyridin-3-yl)ethyl]-1H,3H,4H,5H,6H,7H,8H,11H,12H,14H,15H,16H,17H,18H,20H,21H,22H,23H,23aH-pyrido[2,1-c]1,10-dioxa-4-azacycloicosane-1,7,14,17,18-pentone
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0000147","CHEMONTID:0000064","CHEMONTID:0000089","CHEMONTID:0000195","CHEMONTID:0000346","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0002452","CHEMONTID:0001238","CHEMONTID:0003487","CHEMONTID:0000160","CHEMONTID:0000050","CHEMONTID:000...
{"ep":2,"us":1}
null
InChI=1S/C16H13F3N8/c17-16(18,19)11-6-9(2-3-12(11)20)8-27-14-10(7-23-27)13(24-15(21)25-14)26-5-1-4-22-26/h1-7H,8,20H2,(H2,21,24,25)
BPKGHHSHRKBMJL-UHFFFAOYSA-N
C1=CN(N=C1)C2=NC(=NC3=C2C=NN3CC4=CC(=C(C=C4)N)C(F)(F)F)N
C16H13F3N8
C1=CN(N=C1)C2=NC(=NC3=C2C=NN3CC4=CC(=C(C=C4)N)C(F)(F)F)N
1-[[4-amino-3-(trifluoromethyl)phenyl]methyl]-4-pyrazol-1-ylpyrazolo[5,4-d]pyrimidin-6-amine
1-{[4-amino-3-(trifluoromethyl)phenyl]methyl}-4-(1H-pyrazol-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
null
null
null
InChI=1S/C25H28N8O4/c1-5-17-11-9-12-21(33-25(34)32(3)30-31-33)19(17)15-36-24-27-16-26-23(28-24)20(6-2)29-37-14-18-10-7-8-13-22(18)35-4/h7-13,16H,5-6,14-15H2,1-4H3
BPKGHIVMTXQGGZ-UHFFFAOYSA-N
CCC(=NOCC1=C(OC)C=CC=C1)C1=NC(OCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)=NC=N1
C25H28N8O4
null
null
1-[3-ethyl-2-({[4-(1-{[(2-methoxyphenyl)methoxy]imino}propyl)-1,3,5-triazin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C35H52O8/c1-8-29-23(6)14-15-34(43-29)19-26-18-25(42-34)13-12-22(5)16-21(4)10-9-11-27-33(39-20(2)3)41-31-30(36)24(7)17-28(32(37)40-26)35(27,31)38/h9-12,17,20-21,23,25-26,28-31,33,36,38H,8,13-16,18-19H2,1-7H3/b10-9+,22-12+,27-11+/t21-,23-,25+,26-,28-,29+,30+,31+,33-,34+,35+/m0/s1
BPKIQLDGKDOPBS-OTIIXVDFSA-N
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\[C@H](O[C@H]5[C@@]4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)OC(C)C)C)\C)C
C35H52O8
CCC1C(CCC2(O1)CC3CC(O2)CC=C(CC(C=CC=C4C(OC5C4(C(C=C(C5O)C)C(=O)O3)O)OC(C)C)C)C)C
(1R,4S,5'S,6R,6'R,8R,10E,13R,14E,16Z,18S,20R,21R,24S)-6'-ethyl-21,24-dihydroxy-5',11,13,22-tetramethyl-18-propan-2-yloxyspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
(1'R,2R,4'S,5S,6R,8'R,10'E,13'R,14'E,16'Z,18'S,20'R,21'R,24'S)-6-ethyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-18'-(propan-2-yloxy)-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004472","CHEMONTID:0002012","CHEMONTID:0001540","CHEMONTID:0001670","CHEMONTID:0001967","CHEMONTID:0001661","CHEMONTID:0000050","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents...
null
27-ALPHAISOPROPOXY MILBEMYCIN A4
InChI=1S/C20H20Cl2N2O2.C20H18ClF3N2O6/c1-3-25-20(26-4-2,15-8-6-5-7-9-15)18-13-23-24-19(18)14-10-16(21)12-17(22)11-14;1-5-8-31-17(29)19(2,3)32-16(28)12-9-11(6-7-13(12)21)26-15(27)10-14(20(22,23)24)25(4)18(26)30/h5-13H,3-4H2,1-2H3,(H,23,24);5-7,9-10H,1,8H2,2-4H3
BPKLBMGQYJYUGQ-UHFFFAOYSA-N
CCOC(OCC)(C1=CNN=C1C1=CC(Cl)=CC(Cl)=C1)C1=CC=CC=C1.CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC(C(=O)OC(C)(C)C(=O)OCC=C)=C(Cl)C=C1
C40H38Cl3F3N4O8
null
null
3-(3,5-dichlorophenyl)-4-[diethoxy(phenyl)methyl]-1H-pyrazole; prop-2-en-1-yl 2-{2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]benzoyloxy}-2-methylpropanoate
null
null
null
InChI=1S/C20H18ClF3N4O/c1-11-26-17-4-3-14(21)8-15(17)18(27-11)28-6-5-16-12(10-28)7-13(9-25-16)19(2,29)20(22,23)24/h3-4,7-9,29H,5-6,10H2,1-2H3
BPKLXVUBFMXTAF-UHFFFAOYSA-N
CC1=NC2=C(C=C(C=C2)Cl)C(=N1)N3CCC4=C(C3)C=C(C=N4)C(C)(C(F)(F)F)O
C20H18ClF3N4O
CC1=NC2=C(C=C(C=C2)Cl)C(=N1)N3CCC4=C(C3)C=C(C=N4)C(C)(C(F)(F)F)O
2-[6-(6-chloro-2-methylquinazolin-4-yl)-7,8-dihydro-5H-1,6-naphthyridin-3-yl]-1,1,1-trifluoropropan-2-ol
2-[6-(6-chloro-2-methylquinazolin-4-yl)-5,6,7,8-tetrahydro-1,6-naphthyridin-3-yl]-1,1,1-trifluoropropan-2-ol
null
null
null
InChI=1S/C59H44BF2N5/c1-36-9-17-41(18-10-36)54-47-29-30-48(63-47)55(42-19-11-37(2)12-20-42)56(43-21-13-38(3)14-22-43)49-31-32-50(64-49)57(44-23-15-39(4)16-24-44)59-46(35-51(54)65-59)40-25-27-45(28-26-40)58-52-7-5-33-66(52)60(61,62)67-34-6-8-53(58)67/h5-35,64H,1-4H3/b54-47-,54-51?,55-48?,56-49?,56-55-,57-50?,59-57-
BPKLYCMQCPSAFN-BAZQBYQUSA-N
CC1=CC=C(C=C1)C1=C2/N=C(C=C2C2=CC=C(C=C2)C2=C3C=CC=[N]3[B+3]([F-])([F-])[N-]3C=CC=C23)/C(=C2/C=CC(=N2)\C(\C2=CC=C(C)C=C2)=C(/C2=CC=C\1N2)C1=CC=C(C)C=C1)/C1=CC=C(C)C=C1
C59H44BF2N5
null
null
null
null
null
null
InChI=1S/C25H35N3O16/c1-10(29)36-8-16-20(39-12(3)31)22(41-14(5)33)23(42-15(6)34)25(44-16)37-9-17-19(38-11(2)30)21(40-13(4)32)18(27-28-26)24(35-7)43-17/h16-25H,8-9H2,1-7H3/t16-,17-,18-,19+,20+,21-,22+,23-,24-,25-/m1/s1
BPKMOGATUAMVNE-BQTBEZFYSA-N
CO[C@@H]1O[C@H](CO[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1N=[N+]=[N-]
C25H35N3O16
COC1OC(COC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1N=[N+]=[N-]
null
[(2R,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-{[(2R,3R,4R,5R,6R)-3,4-bis(acetyloxy)-5-azido-6-methoxyoxan-2-yl]methoxy}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C18H26BN3O8/c1-9(20)16(24)21-10(2)17(25)22-7-12(8-22)30-13-4-3-11(5-6-19(28)29)15(23)14(13)18(26)27/h3-4,9-10,12,23,28-29H,5-8,20H2,1-2H3,(H,21,24)(H,26,27)/t9-,10-/m0/s1
BPKOYGDISQHLGW-UWVGGRQHSA-N
B(CCC1=C(C(=C(C=C1)OC2CN(C2)C(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O)O)(O)O
C18H26BN3O8
B(CCC1=C(C(=C(C=C1)OC2CN(C2)C(=O)C(C)NC(=O)C(C)N)C(=O)O)O)(O)O
6-[1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
6-({1-[(2S)-2-[(2S)-2-aminopropanamido]propanoyl]azetidin-3-yl}oxy)-3-[2-(dihydroxyboranyl)ethyl]-2-hydroxybenzoic acid
null
null
null
InChI=1S/C32H33Cl2F3N4O2/c33-27-8-4-23(5-9-27)30(24-6-10-28(34)11-7-24)40-16-12-38(13-17-40)21-29(42)22-39-14-18-41(19-15-39)31(43)25-2-1-3-26(20-25)32(35,36)37/h1-11,20,30H,12-19,21-22H2
BPKPMYJZHMOEIB-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(=C1)C(=O)N1CCN(CC(=O)CN2CCN(CC2)C(C2=CC=C(Cl)C=C2)C2=CC=C(Cl)C=C2)CC1
C32H33Cl2F3N4O2
null
null
1-{4-[bis(4-chlorophenyl)methyl]piperazin-1-yl}-3-{4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl}propan-2-one
null
null
null
InChI=1S/C101H182N46O23/c1-52(75(150)130-54(3)77(152)132-56(5)79(154)145-70(51-74(107)149)91(166)134-57(6)80(155)146-71(94(169)170)50-58-24-8-7-9-25-58)129-76(151)53(2)131-78(153)55(4)133-82(157)60(27-10-13-39-102)143-92(167)72-36-23-49-147(72)93(168)69(35-22-48-128-101(120)121)144-89(164)67(34-21-47-127-100(118)119)14...
BPKRVXDGUMZIBT-JOAPCNRJSA-N
C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](N)CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H...
C101H182N46O23
null
null
(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-6-amino-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2R)-2-amino-5-carbamimidamidopentanamido]hexanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanam...
null
null
null
InChI=1S/C26H30N4O4/c1-15(2)24-17(4)25(34-18(24)5)19-11-12-22(16(3)13-19)33-14-20-21(9-8-10-23(20)32-7)30-26(31)29(6)27-28-30/h8-13,15H,14H2,1-7H3
BPKSJUKFINEKJO-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(C=C1)C1=C(C)C(C(C)C)=C(C)O1
C26H30N4O4
null
null
1-[2-({4-[3,5-dimethyl-4-(propan-2-yl)furan-2-yl]-2-methylphenoxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H10Br2ClFN4OS/c16-9-7-23(22-13(9)17)11-2-1-8(21-14(11)19)3-5-20-15(24)12-10(18)4-6-25-12/h1-2,4,6-7H,3,5H2,(H,20,24)
BPKZFDJQKLXNMY-UHFFFAOYSA-N
FC1=C(C=CC(CCNC(=O)C2=C(Cl)C=CS2)=N1)N1C=C(Br)C(Br)=N1
C15H10Br2ClFN4OS
null
null
3-chloro-N-{2-[5-(3,4-dibromo-1H-pyrazol-1-yl)-6-fluoropyridin-2-yl]ethyl}thiophene-2-carboxamide
null
null
null
InChI=1S/C23H25N5O5S2/c1-35(31,32)25-14-19-20(21(27-34-19)16-3-2-4-17(24)13-16)22(29)26-18-7-5-15(6-8-18)23(30)28-9-11-33-12-10-28/h2-8,13,25H,9-12,14,24H2,1H3,(H,26,29)
BPKZKJPTSOYDIM-UHFFFAOYSA-N
C[S](=O)(=O)NCC1=C(C(=O)NC2=CC=C(C=C2)C(=O)N2CCOCC2)C(=NS1)C1=CC(N)=CC=C1
C23H25N5O5S2
null
null
3-(3-aminophenyl)-5-(methanesulfonamidomethyl)-N-[4-(morpholine-4-carbonyl)phenyl]-1,2-thiazole-4-carboxamide
null
null
null