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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C19H12F4N2O/c20-16-9-12(4-5-15(16)19(21,22)23)18(11-26-18)14-6-8-24-10-13(14)17-3-1-2-7-25-17/h1-10H,11H2
BUHZDZSHWWTEHZ-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C1(CO1)C1=CC=NC=C1C1=CC=CC=N1)C(F)(F)F
C19H12F4N2O
null
null
4'-{2-[3-fluoro-4-(trifluoromethyl)phenyl]oxiran-2-yl}-2,3'-bipyridine
null
null
null
InChI=1S/C22H25F3N2O2S/c1-5-18(20(22(23,24)25)16-9-10-30-13-16)15-8-7-14(3)17(11-15)12-19(27-29-4)21(28)26-6-2/h7-11,13H,5-6,12H2,1-4H3,(H,26,28)/b20-18-,27-19+
BUHZPSGKYXDVRZ-ZWZWYSIDSA-N
CCNC(=O)C(\CC1=C(C)C=CC(=C1)C(\CC)=C(\C1=CSC=C1)C(F)(F)F)=N\OC
C22H25F3N2O2S
null
null
(2E)-N-ethyl-2-(methoxyimino)-3-{2-methyl-5-[(2Z)-1,1,1-trifluoro-2-(thiophen-3-yl)pent-2-en-3-yl]phenyl}propanamide
null
null
null
InChI=1S/C10H18N4O5S2/c11-1-7(15)12-2-8(16)13-5(3-20)9(17)14-6(4-21)10(18)19/h5-6,20-21H,1-4,11H2,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/t5-,6-/m0/s1
BUIBNLLZSBPJGI-WDSKDSINSA-N
NCC(O)=NCC(O)=N[C@@H](CS)C(O)=N[C@@H](CS)C(O)=O
C10H18N4O5S2
C(C(C(=O)NC(CS)C(=O)O)NC(=O)CNC(=O)CN)S
(2R)-2-[[(2R)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
null
{"alternativeparents":["CHEMONTID:0004148","CHEMONTID:0004313","CHEMONTID:0002309","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0001212","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000265","directparent":"CHEMONTID:00...
null
null
InChI=1S/C33H40N2O2/c1-32(2,3)28-14-10-26(11-15-28)23-34-20-18-33(19-21-34)24-35(31(33)27-8-6-5-7-9-27)30(36)22-25-12-16-29(37-4)17-13-25/h5-17,31H,18-24H2,1-4H3
BUIBXSRKUJBCQP-UHFFFAOYSA-N
COC1=CC=C(CC(=O)N2CC3(CCN(CC4=CC=C(C=C4)C(C)(C)C)CC3)C2C2=CC=CC=C2)C=C1
C33H40N2O2
COC1=CC=C(CC(=O)N2CC3(CCN(CC4=CC=C(C=C4)C(C)(C)C)CC3)C2C2=CC=CC=C2)C=C1
null
1-{7-[(4-tert-butylphenyl)methyl]-1-phenyl-2,7-diazaspiro[3.5]nonan-2-yl}-2-(4-methoxyphenyl)ethan-1-one
null
null
null
InChI=1S/C19H36O3/c1-6-7-8-9-12-17(20)13-14-18(21)22-19(4,5)15-10-11-16(2)3/h16H,6-15H2,1-5H3
BUIQYRMXTZBRTB-UHFFFAOYSA-N
CCCCCCC(=O)CCC(=O)OC(C)(C)CCCC(C)C
C19H36O3
CCCCCCC(=O)CCC(=O)OC(C)(C)CCCC(C)C
2,6-dimethylheptan-2-yl 4-oxodecanoate
2,6-dimethylheptan-2-yl 4-oxodecanoate
{"alternativeParents":["CHEMONTID:0000324","CHEMONTID:0000118","CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001115","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0001115","subst...
{"ca":1,"ep":4,"jp":2,"sg":1,"us":5,"wo":1}
null
InChI=1S/C23H19Br2F5N2O4/c1-11-6-12(2-3-14(11)19(34)31-21(10-33)4-5-21)17-9-22(36-32-17,23(28,29)30)13-7-15(24)18(16(25)8-13)35-20(26)27/h2-3,6-8,20,33H,4-5,9-10H2,1H3,(H,31,34)
BUISREBEDAGLIO-UHFFFAOYSA-N
CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Br)=C(OC(F)F)C(Br)=C1)C(F)(F)F)C(=O)NC1(CO)CC1
C23H19Br2F5N2O4
CC1=C(C=CC(=C1)C1=NOC(C1)(C1=CC(Br)=C(OC(F)F)C(Br)=C1)C(F)(F)F)C(=O)NC1(CO)CC1
null
4-{5-[3,5-dibromo-4-(difluoromethoxy)phenyl]-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl}-N-[1-(hydroxymethyl)cyclopropyl]-2-methylbenzamide
null
null
null
InChI=1S/C12H12ClN5O5S2/c1-18(6-19)7-4-24-5-8(7)25(21,22)17-12(20)16-11-14-9(13)3-10(15-11)23-2/h3-6H,1-2H3,(H2,14,15,16,17,20)
BUIXCOBBQPTFMR-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=CSC=C2N(C)C=O)=NC(Cl)=C1
C12H12ClN5O5S2
null
null
N-[4-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)thiophen-3-yl]-N-methylformamide
null
null
null
InChI=1S/C25H30FN5O5/c1-16(2)21(10-13-35-25(32)36-17(3)34-4)29-23-14-18(9-12-31(23)33)22-8-11-27-24(30-22)28-20-7-5-6-19(26)15-20/h5-9,11-12,14-17,21,29H,10,13H2,1-4H3,(H,27,28,30)
BUIXNXZXNWRDDP-UHFFFAOYSA-N
COC(C)OC(=O)OCCC(NC1=CC(=CC=[N]1=O)C1=NC(NC2=CC(F)=CC=C2)=NC=C1)C(C)C
C25H30FN5O5
null
null
3-[(4-{2-[(3-fluorophenyl)amino]pyrimidin-4-yl}-1-oxo-1λ⁵-pyridin-2-yl)amino]-4-methylpentyl 1-methoxyethyl carbonate
null
null
null
InChI=1S/C17H14ClN5O2S/c18-13-3-1-11(2-4-13)16-21-22-17(23(16)14-5-6-14)26(25)9-15(24)12-7-19-10-20-8-12/h1-4,7-8,10,14H,5-6,9H2
BUIZPYQBNOCDJE-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NN=C(N1C1CC1)[S](=O)CC(=O)C1=CN=CN=C1
C17H14ClN5O2S
ClC1=CC=C(C=C1)C1=NN=C(N1C1CC1)S(=O)CC(=O)C1=CN=CN=C1
null
2-{[5-(4-chlorophenyl)-4-cyclopropyl-4H-1,2,4-triazol-3-yl]sulfinyl}-1-(pyrimidin-5-yl)ethan-1-one
null
null
null
InChI=1S/C23H22F3IN6O2S/c1-5-35-22-19(21(26)31(3)28-22)13-10-14(20(24)25)18(9-12(13)2)36-11-15-16(27)7-6-8-17(15)33-23(34)32(4)29-30-33/h6-10,20H,5,11H2,1-4H3
BUIZYCXKKUKKLV-UHFFFAOYSA-N
CCOC1=NN(C)C(F)=C1C1=CC(C(F)F)=C(SCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C=C1C
C23H22F3IN6O2S
null
null
1-[2-({[2-(difluoromethyl)-4-(3-ethoxy-5-fluoro-1-methyl-1H-pyrazol-4-yl)-5-methylphenyl]sulfanyl}methyl)-3-iodophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14BrF3N2O4S/c1-4-10-7-6-8-11-13(12(5-2)31-16(10)11)14-15(30-19(28)29-3)17(21)25-26(18(14)27)9-20(22,23)24/h2,6-8H,4,9H2,1,3H3
BUJAQRPCYCPKGC-UHFFFAOYSA-N
CCC1=C2SC(C#C)=C(C2=CC=C1)C1=C(OC(=O)OC)C(Br)=NN(CC(F)(F)F)C1=O
C20H14BrF3N2O4S
null
null
3-bromo-5-(7-ethyl-2-ethynyl-1-benzothiophen-3-yl)-6-oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C11H10BrClO/c1-2-8(7-14)5-9-3-4-10(13)6-11(9)12/h3-7H,2H2,1H3/b8-5-
BUJGOAQKFTYIPA-YVMONPNESA-N
CC/C(=C/C1=C(C=C(C=C1)Cl)Br)/C=O
C11H10BrClO
CCC(=CC1=C(C=C(C=C1)Cl)Br)C=O
(2Z)-2-[(2-bromo-4-chlorophenyl)methylidene]butanal
(2Z)-2-[(2-bromo-4-chlorophenyl)methylidene]butanal
{"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001098","CHEMONTID:0001030","CHEMONTID:0001029","CHEMONTID:0002436","CHEMONTID:0001516","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0000029","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C46H80N16O17/c1-20(2)19-23(47)37(70)55-25(8-13-30(48)64)38(71)59-28(12-17-34(68)69)41(74)58-27(10-15-32(50)66)40(73)57-26(9-14-31(49)65)39(72)56-24(7-6-18-54-46(52)53)42(75)62-36(22(5)63)44(77)61-35(21(3)4)43(76)60-29(45(78)79)11-16-33(51)67/h20-29,35-36,63H,6-19,47H2,1-5H3,(H2,48,64)(H2,49,65)(H2,50,66)(H2,51...
BUJGUKRQHWQVTJ-OAEOGMOISA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C46H80N16O17
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carbamoylbutanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-3-methylbutanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C23H28N4O4S/c1-5-27(22(30)31-3)15-23(20(28)25-18-10-6-7-11-19(18)32-4)17(14-26(2)21(23)29)16-9-8-12-24-13-16/h6-13,17H,5,14-15H2,1-4H3,(H,25,28)
BUJHATHGBBNHBK-UHFFFAOYSA-N
CCN(CC1(C(CN(C)C1=O)C1=CN=CC=C1)C(=O)NC1=C(SC)C=CC=C1)C(=O)OC
C23H28N4O4S
null
null
methyl N-ethyl-N-[(1-methyl-3-{[2-(methylsulfanyl)phenyl]carbamoyl}-2-oxo-4-(pyridin-3-yl)pyrrolidin-3-yl)methyl]carbamate
null
null
null
InChI=1S/C28H25BrClNO2/c1-33-25-14-13-20(16-24(25)30)27-23-12-6-11-22(19-9-5-10-21(29)15-19)26(23)28(32)31(27)17-18-7-3-2-4-8-18/h2-10,12-16,22-23,26-27H,11,17H2,1H3/t22-,23+,26-,27-/m0/s1
BUJITJGICDVCNR-RIKXKPRRSA-N
[H][C@@]12C=CC[C@@H](C3=CC(Br)=CC=C3)[C@]1([H])C(=O)N(CC1=CC=CC=C1)[C@H]2C1=CC(Cl)=C(OC)C=C1
C28H25BrClNO2
[H]C12C=CCC(C3=CC(Br)=CC=C3)C1([H])C(=O)N(CC1=CC=CC=C1)C2C1=CC(Cl)=C(OC)C=C1
null
(3R,3aR,7R,7aS)-2-benzyl-7-(3-bromophenyl)-3-(3-chloro-4-methoxyphenyl)-2,3,3a,6,7,7a-hexahydro-1H-isoindol-1-one
null
null
null
InChI=1S/C32H36O2/c1-29(2,3)19-14-21-15-24(28(33)34-9)27-18-20(30(4,5)6)17-26-23-13-11-10-12-22(23)25(16-19)31(21,7)32(26,27)8/h10-18H,1-9H3/t31-,32+/m0/s1
BUJKBTKJIBFCBE-ZBSZVIOYSA-N
COC(=O)C1=C2C=C(C=C3C4=CC=CC=C4C4=CC(=CC(=C1)[C@]4(C)[C@@]23C)C(C)(C)C)C(C)(C)C
C32H36O2
null
null
methyl (12cR,12dS)-2,7-di-tert-butyl-12c,12d-dimethyl-12cH,12dH-benzo[e]pyrene-4-carboxylate
null
null
null
InChI=1S/C17H18N4O4/c1-10(22)18-12-6-4-11(5-7-12)15-19-13(14(23)16(24)20-15)17(25)21-8-2-3-9-21/h4-7,23H,2-3,8-9H2,1H3,(H,18,22)(H,19,20,24)
BUJOMLATJYQFOZ-UHFFFAOYSA-N
CC(=O)NC1=CC=C(C=C1)C1=NC(=O)C(O)=C(N1)C(=O)N1CCCC1
C17H18N4O4
null
null
N-{4-[5-hydroxy-4-oxo-6-(pyrrolidine-1-carbonyl)-1,4-dihydropyrimidin-2-yl]phenyl}acetamide
null
null
null
InChI=1S/C15H18N2O5S/c1-9(2)13(15(19)22-3)17-23(20,21)12-7-6-11(18)14-10(12)5-4-8-16-14/h4-9,13,17-18H,1-3H3/t13-/m0/s1
BUJOXDFKAPLWRP-ZDUSSCGKSA-N
COC(=O)[C@@H](N[S](=O)(=O)C1=CC=C(O)C2=C1C=CC=N2)C(C)C
C15H18N2O5S
COC(=O)C(NS(=O)(=O)C1=CC=C(O)C2=C1C=CC=N2)C(C)C
null
methyl (2S)-2-(8-hydroxyquinoline-5-sulfonamido)-3-methylbutanoate
null
null
null
InChI=1S/C23H19F7N6O4S/c1-2-41(38,39)19-17(33-21-31-7-13(8-35(19)21)34-9-15(32-11-34)23(28,29)30)14-5-6-16(36(18(14)37)12-3-4-12)40-10-22(26,27)20(24)25/h5-9,11-12,20H,2-4,10H2,1H3
BUJPJHJQGOKIBT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=NC(=C1)C(F)(F)F)C1=CC=C(OCC(F)(F)C(F)F)N(C2CC2)C1=O
C23H19F7N6O4S
CCS(=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=NC(=C1)C(F)(F)F)C1=CC=C(OCC(F)(F)C(F)F)N(C2CC2)C1=O
null
1-cyclopropyl-3-[3-(ethanesulfonyl)-6-[4-(trifluoromethyl)-1H-imidazol-1-yl]imidazo[1,2-a]pyrimidin-2-yl]-6-(2,2,3,3-tetrafluoropropoxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C23H19F4N5O4S/c1-2-10-37(34)20-16(23(25,26)27)9-8-15(19(20)24)21(33)32(12-14-6-4-3-5-7-14)22-31-30-18(36-22)11-17-29-28-13-35-17/h3-9,13H,2,10-12H2,1H3
BUJQFDSWPIEAQJ-UHFFFAOYSA-N
CCC[S](=O)C1=C(C=CC(C(=O)N(CC2=CC=CC=C2)C2=NN=C(CC3=NN=CO3)O2)=C1F)C(F)(F)F
C23H19F4N5O4S
null
null
N-benzyl-2-fluoro-N-{5-[(1,3,4-oxadiazol-2-yl)methyl]-1,3,4-oxadiazol-2-yl}-3-(propane-1-sulfinyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C16H15ClO4/c17-13-5-1-11(2-6-13)16(20)12-3-7-15(8-4-12)21-10-14(19)9-18/h1-8,14,18-19H,9-10H2
BUJQHHNDKKTNPW-UHFFFAOYSA-N
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)OCC(CO)O
C16H15ClO4
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)OCC(CO)O
(4-chlorophenyl)-[4-(2,3-dihydroxypropoxy)phenyl]methanone
3-[4-(4-chlorobenzoyl)phenoxy]propane-1,2-diol
{"alternativeParents":["CHEMONTID:0000369","CHEMONTID:0004297","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0000128","CHEMONTID:0001030","CHEMONTID:0001661","CHEMONTID:0002467","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
{"ep":1}
null
InChI=1S/C26H33NS/c1-2-3-4-5-21-8-14-24(15-9-21)25-16-10-22(11-17-25)6-7-23-12-18-26(19-13-23)27-20-28/h10-13,16-19,21,24H,2-9,14-15H2,1H3/t21-,24-
BUJSRQUFYVTQSY-SAIGFBBZSA-N
CCCCC[C@H]1CC[C@@H](CC1)C1=CC=C(CCC2=CC=C(C=C2)N=C=S)C=C1
C26H33NS
null
null
1-[2-(4-isothiocyanatophenyl)ethyl]-4-[(1s,4r)-4-pentylcyclohexyl]benzene
null
{"ep":1,"us":1}
null
InChI=1S/C18H22F5N7O3/c1-10-5-6-30(16-25-27-28-26-16)9-11(7-10)24-17(31)29(2)12-3-4-13(33-18(21,22)23)14(8-12)32-15(19)20/h3-4,8,10-11,15H,5-7,9H2,1-2H3,(H,24,31)(H,25,26,27,28)/t10-,11-/m1/s1
BUJVGKNIKFHJOK-DUJBIPCPSA-N
C[C@@H]1CCN(C[C@@H](C1)NC(=O)N(C)C1=CC(OC(F)F)=C(OC(F)(F)F)C=C1)C1=NN=NN1
C18H22F5N7O3
CC1CCN(CC(C1)NC(=O)N(C)C1=CC(OC(F)F)=C(OC(F)(F)F)C=C1)C1=NN=NN1
null
3-[3-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]-3-methyl-1-[(3R,5R)-5-methyl-1-(1H-1,2,3,4-tetrazol-5-yl)azepan-3-yl]urea
null
null
null
InChI=1S/C24H26O8/c1-15(25)30-18-7-4-16(5-8-18)23(26)31-19-9-11-20(12-10-19)32-24(27)17-6-13-21(28-2)22(14-17)29-3/h4-8,13-14,19-20H,9-12H2,1-3H3/t19-,20-
BUJXXKVYRJFCQC-MXVIHJGJSA-N
COC1=C(OC)C=C(C=C1)C(=O)O[C@H]1CC[C@@H](CC1)OC(=O)C1=CC=C(OC(C)=O)C=C1
C24H26O8
COC1=C(OC)C=C(C=C1)C(=O)OC1CCC(CC1)OC(=O)C1=CC=C(OC(C)=O)C=C1
null
(1r,4r)-4-[4-(acetyloxy)benzoyloxy]cyclohexyl 3,4-dimethoxybenzoate
null
null
null
InChI=1S/C86H141N27O27/c1-11-44(8)66(111-78(134)59-26-19-32-112(59)81(137)57(40-115)108-73(129)53(34-41(2)3)104-69(125)48(87)36-62(119)120)82(138)113-33-18-25-58(113)77(133)97-38-60(116)100-49(22-15-29-94-84(88)89)70(126)105-54(35-47-20-13-12-14-21-47)74(130)106-55(37-63(121)122)75(131)102-50(23-16-30-95-85(90)91)71(12...
BUKBOFDHYOTXCD-IJPXAIHSSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(O)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)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](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O...
C86H141N27O27
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-5-carbamimidamidopentanamid...
null
null
null
InChI=1S/C14H9N3O2S/c18-17(19)13-8-6-11(7-9-13)14(15-10-20)16-12-4-2-1-3-5-12/h1-9H
BUKFEWNMERWOIP-UHFFFAOYSA-N
O=[N](=O)C1=CC=C(C=C1)C(N=C=S)=NC1=CC=CC=C1
C14H9N3O2S
O=N(=O)C1=CC=C(C=C1)C(N=C=S)=NC1=CC=CC=C1
4-nitro-N-phenylbenzenecarboximidoyl isothiocyanate
4-nitro-N-phenylbenzene-1-carbonimidoyl isothiocyanate
null
null
null
InChI=1S/C27H29N3.ClH/c1-22-27(23-10-4-2-5-11-23,25-14-8-9-15-26(25)28-22)16-17-29-18-20-30(21-19-29)24-12-6-3-7-13-24;/h2-15H,16-21H2,1H3;1H
BUKJXBURGCOSLN-UHFFFAOYSA-N
Cl.CC1=NC2=CC=CC=C2C1(CCN1CCN(CC1)C1=CC=CC=C1)C1=CC=CC=C1
C27H30ClN3
null
null
2-methyl-3-phenyl-3-[2-(4-phenylpiperazin-1-yl)ethyl]-3H-indole hydrochloride
null
null
null
InChI=1S/C28H22O/c1-21(29)19-28(26-18-10-16-23-15-8-9-17-25(23)26)27(24-13-6-3-7-14-24)20-22-11-4-2-5-12-22/h2-20H,1H3/b27-20+,28-19-
BUKNOWHFNUOUPQ-KLIUQQIDSA-N
CC(=O)\C=C(/C(=C/C1=CC=CC=C1)/C1=CC=CC=C1)\C1=CC=CC2=C1C=CC=C2
C28H22O
null
null
(3E,5E)-4-(naphthalen-1-yl)-5,6-diphenylhexa-3,5-dien-2-one
null
null
null
InChI=1S/C20H21N3O5S/c1-23(2)29(25,26)18-11-13-7-5-6-8-15(13)20(24)19(18)22-21-16-12-14(27-3)9-10-17(16)28-4/h5-12,24H,1-4H3
BUKOHEQPYUCVGI-UHFFFAOYSA-N
COC1=CC(N=NC2=C(O)C3=C(C=CC=C3)C=C2[S](=O)(=O)N(C)C)=C(OC)C=C1
C20H21N3O5S
null
null
3-[2-(2,5-dimethoxyphenyl)diazen-1-yl]-4-hydroxy-N,N-dimethylnaphthalene-2-sulfonamide
null
null
null
InChI=1S/C21H26N2O2S/c1-6-19(17-9-10-26-13-17)15(3)16-8-7-14(2)18(11-16)12-20(23-25-5)21(24)22-4/h7-11,13H,6,12H2,1-5H3,(H,22,24)/b19-15+,23-20+
BUKSKHLAOJHCCZ-HJOBSMQZSA-N
CC\C(=C(\C)C1=CC(C\C(=N/OC)C(=O)NC)=C(C)C=C1)C1=CSC=C1
C21H26N2O2S
null
null
(2E)-2-(methoxyimino)-N-methyl-3-{2-methyl-5-[(2E)-3-(thiophen-3-yl)pent-2-en-2-yl]phenyl}propanamide
null
null
null
InChI=1S/C31H31Cl3N4O4/c1-5-38(26-16-12-24(32)13-17-26)25-14-10-22(11-15-25)29(35-19-18-28(33)34)21(2)36-42-20-23-8-6-7-9-27(23)30(37-41-4)31(39)40-3/h6-18H,5,19-20H2,1-4H3/b35-29+,36-21+,37-30+
BUKSYNZXVISHHB-ARJQWGKTSA-N
CCN(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)\C(=N\CC=C(Cl)Cl)\C(\C)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)OC
C31H31Cl3N4O4
CCN(C1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C(=NCC=C(Cl)Cl)C(C)=NOCC1=C(C=CC=C1)C(=NOC)C(=O)OC
null
methyl (2E)-2-[2-({[(E)-[(1Z)-1-{4-[(4-chlorophenyl)(ethyl)amino]phenyl}-1-[(3,3-dichloroprop-2-en-1-yl)imino]propan-2-ylidene]amino]oxy}methyl)phenyl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C18H10BrF3N6OS/c19-15-9-28(27-26-15)14-6-11(7-23)10(5-12(14)8-24)1-3-25-17(29)16-13(2-4-30-16)18(20,21)22/h2,4-6,9H,1,3H2,(H,25,29)
BUKVOQQFBJIODE-UHFFFAOYSA-N
FC(F)(F)C1=C(SC=C1)C(=O)NCCC1=CC(C#N)=C(C=C1C#N)N1C=C(Br)N=N1
C18H10BrF3N6OS
null
null
N-{2-[4-(4-bromo-1H-1,2,3-triazol-1-yl)-2,5-dicyanophenyl]ethyl}-3-(trifluoromethyl)thiophene-2-carboxamide
null
null
null
InChI=1S/2C4H10NO.4C3H3N2.4CH3.2Ga.2Ni/c2*1-5(2)3-4-6;4*1-2-4-5-3-1;;;;;;;;/h2*3-4H2,1-2H3;4*1-3H;4*1H3;;;;/q2*-1;;;;;4*-1;2*+2;2*+1
BUKWQKXUTQMCIU-UHFFFAOYSA-N
C[N]1(C)CC[O-]2[Ga+3]([CH3-])([CH3-])[N-]3C=CC=[N]3[Ni++]121[N-]2C=CC=[N]2[Ni++]23([N-]4C=CC=[N]14)[O-](CC[N]2(C)C)[Ga+3]([CH3-])([CH3-])[N-]1C=CC=[N]31 |c:10,12,19,21,26,43,t:28,45,(9.11,10.57,;7.98,10.26,;8.47,9.2,;7.98,11.82,;6.65,12.59,;5.32,11.82,;3.99,12.59,;5.09,13.23,;3.99,14.32,;2.66,11.82,;1.33,12.59,;,11.82,...
C24H44Ga2N10Ni2O2
null
null
null
null
null
null
InChI=1S/C17H20F3N3O3S/c1-10-6-12(8-13(7-10)17(18,19)20)14-9-16(25-3,26-23-14)15(27)22-5-4-21-11(2)24/h6-8H,4-5,9H2,1-3H3,(H,21,24)(H,22,27)
BUKXQQSJUSPMNC-UHFFFAOYSA-N
COC1(CC(=NO1)C1=CC(=CC(C)=C1)C(F)(F)F)C(=S)NCCNC(C)=O
C17H20F3N3O3S
null
null
N-[2-({5-methoxy-3-[3-methyl-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl}methanethioamido)ethyl]acetamide
null
null
null
InChI=1S/C11H18N4/c1-8-6-15(7-9(2)14-8)11-3-10(12)4-13-5-11/h3-5,8-9,14H,6-7,12H2,1-2H3/t8-,9+
BUKYEQZWBWXCGH-DTORHVGOSA-N
C[C@@H]1CN(C[C@@H](N1)C)C2=CN=CC(=C2)N
C11H18N4
CC1CN(CC(N1)C)C2=CN=CC(=C2)N
5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]pyridin-3-amine
5-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyridin-3-amine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000283","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001976","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
{"jp":1,"tw":1,"us":2}
null
InChI=1S/C27H22ClF2N/c28-25-15-11-22(12-16-25)18-26(27(29,30)24-6-3-17-31-19-24)23-13-9-21(10-14-23)8-7-20-4-1-2-5-20/h3,6,9-20H,1-2,4-5H2
BULBRIMBNKQULX-UHFFFAOYSA-N
FC(F)(C(=CC1=CC=C(Cl)C=C1)C1=CC=C(C=C1)C#CC1CCCC1)C1=CN=CC=C1
C27H22ClF2N
null
null
3-[3-(4-chlorophenyl)-2-[4-(2-cyclopentylethynyl)phenyl]-1,1-difluoroprop-2-en-1-yl]pyridine
null
null
null
InChI=1S/C37H34N4S8/c1-3-19-42-32-33(43-20-4-2)47-36(46-32)37-48-34(44-21-9-16-38)35(49-37)45-24-25-12-14-26(15-13-25)27-22-30(28-10-5-7-17-39-28)41-31(23-27)29-11-6-8-18-40-29/h5-8,10-15,17-18,22-23H,3-4,9,19-21,24H2,1-2H3
BULCDBBIKNRTKB-UHFFFAOYSA-N
CCCSC1=C(SCCC)SC(S1)=C1SC(SCCC#N)=C(SCC2=CC=C(C=C2)C2=CC(=NC(=C2)C2=CC=CC=N2)C2=CC=CC=N2)S1
C37H34N4S8
null
null
3-({2-[4,5-bis(propylsulfanyl)-2H-1,3-dithiol-2-ylidene]-5-[({4-[6-(pyridin-2-yl)-[2,2'-bipyridin]-4-yl]phenyl}methyl)sulfanyl]-2H-1,3-dithiol-4-yl}sulfanyl)propanenitrile
null
null
null
InChI=1S/C17H17FN2O5/c1-17(24-7-8-25-17)5-6-20-14(11-3-2-4-12(18)9-11)19-10-13(15(20)21)16(22)23/h2-4,9-10H,5-8H2,1H3,(H,22,23)
BULFYFWHVHEKCY-UHFFFAOYSA-N
CC1(CCN2C(=O)C(=CN=C2C2=CC(F)=CC=C2)C(O)=O)OCCO1
C17H17FN2O5
null
null
2-(3-fluorophenyl)-1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C12H18O2/c1-10(14)3-2-4-11-5-7-12(9-13)8-6-11/h2-3,9,11-12H,4-8H2,1H3/b3-2+/t11-,12-
BULMYPFKPFGNKF-UHEACOROSA-N
CC(=O)\C=C\C[C@H]1CC[C@@H](CC1)C=O
C12H18O2
null
null
(1r,4r)-4-[(2E)-4-oxopent-2-en-1-yl]cyclohexane-1-carbaldehyde
null
null
null
InChI=1S/C12H19NO4/c1-3-16-12(17-4-2)11-8-5-6-9(11)10(7-8)13(14)15/h5-6,8-12H,3-4,7H2,1-2H3/t8-,9+,10+,11-/m1/s1
BULQCLBHGJZFLG-KBEVCLABSA-N
[H][C@]12C[C@H]([N](=O)=O)[C@]([H])(C=C1)[C@@H]2C(OCC)OCC
C12H19NO4
[H]C12CC(N(=O)=O)C([H])(C=C1)C2C(OCC)OCC
null
(1S,4R,5S,7R)-7-(diethoxymethyl)-5-nitrobicyclo[2.2.1]hept-2-ene
null
null
null
InChI=1S/C42H67N9O14/c1-19(2)15-28(42(64)65)48-37(59)26(16-25-13-11-10-12-14-25)46-35(57)22(7)45-40(62)33(23(8)52)49-29(54)18-44-36(58)27(17-30(55)56)47-41(63)34(24(9)53)51-39(61)32(21(5)6)50-38(60)31(43)20(3)4/h10-14,19-24,26-28,31-34,52-53H,15-18,43H2,1-9H3,(H,44,58)(H,45,62)(H,46,57)(H,47,63)(H,48,59)(H,49,54)(H,50,...
BULXVAJCZOKVCV-JCBPHCHISA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)O)C(O)=O
C42H67N9O14
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-methylbutanamido]-3-hydroxybutanamido]-3-carboxypropanamido]acetamido}-3-hydroxybutanamido]propanamido]-3-phenylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C13H15N3O.ClH/c17-13(9-1-4-14-5-2-9)11-7-16-12-8-15-6-3-10(11)12;/h3,6-9,14,16H,1-2,4-5H2;1H
BUMAWUNCMRLXKD-UHFFFAOYSA-N
C1CNCCC1C(=O)C2=CNC3=C2C=CN=C3.Cl
C13H16ClN3O
C1CNCCC1C(=O)C2=CNC3=C2C=CN=C3.Cl
piperidin-4-yl(1H-pyrrolo[2,3-c]pyridin-3-yl)methanone;hydrochloride
4-{1H-pyrrolo[2,3-c]pyridine-3-carbonyl}piperidine hydrochloride
null
null
null
InChI=1S/C30H42O8/c1-5-23(3)25-11-7-9-13-27(25)37-21-29(31)35-19-17-33-15-16-34-18-20-36-30(32)22-38-28-14-10-8-12-26(28)24(4)6-2/h7-14,23-24H,5-6,15-22H2,1-4H3
BUMAYNGTBJITPN-UHFFFAOYSA-N
CCC(C)C1=C(OCC(=O)OCCOCCOCCOC(=O)COC2=C(C=CC=C2)C(C)CC)C=CC=C1
C30H42O8
null
null
2-{2-[2-({2-[2-(butan-2-yl)phenoxy]acetyl}oxy)ethoxy]ethoxy}ethyl 2-[2-(butan-2-yl)phenoxy]acetate
null
null
null
InChI=1S/C18H18N2O2/c1-18(2,3)22-17(21)20-16-12-11-15(13-19-16)10-9-14-7-5-4-6-8-14/h4-8,11-13H,1-3H3,(H,19,20,21)
BUMIGKIMMYYJMC-UHFFFAOYSA-N
CC(C)(C)OC(=O)NC1=NC=C(C=C1)C#CC2=CC=CC=C2
C18H18N2O2
CC(C)(C)OC(=O)NC1=NC=C(C=C1)C#CC2=CC=CC=C2
tert-butyl N-[5-(2-phenylethynyl)-2-pyridinyl]carbamate
tert-butyl N-[5-(2-phenylethynyl)pyridin-2-yl]carbamate
{"alternativeParents":["CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000089","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C36H21NS2/c1-4-10-31-25(7-1)26-8-2-5-11-32(26)37(31)24-15-18-30-29-17-14-23(20-35(29)39-36(30)21-24)22-13-16-28-27-9-3-6-12-33(27)38-34(28)19-22/h1-21H
BUMJSGLXTTWDHS-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)C6=C(S5)C=C(C=C6)C7=CC8=C(C=C7)C9=CC=CC=C9S8
C36H21NS2
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC5=C(C=C4)C6=C(S5)C=C(C=C6)C7=CC8=C(C=C7)C9=CC=CC=C9S8
9-(7-dibenzothiophen-3-yldibenzothiophen-3-yl)carbazole
9-(11-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl)-9H-carbazole
null
null
null
InChI=1S/C15H16F5N5O/c1-21-13(23-25(2)7-3-6-16)10-5-4-9(8-11(10)17)12-22-14(26-24-12)15(18,19)20/h4-5,8H,3,6-7H2,1-2H3,(H,21,23)
BUMSAWFAPGBOAO-UHFFFAOYSA-N
CNC(=NN(C)CCCF)C1=C(F)C=C(C=C1)C1=NOC(=N1)C(F)(F)F
C15H16F5N5O
null
null
2-fluoro-N'-[(3-fluoropropyl)(methyl)amino]-N-methyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzene-1-carboximidamide
null
null
null
InChI=1S/C23H21N3O2S/c1-29-19-14-12-18(13-15-19)24-23(28)26-21(17-10-6-3-7-11-17)20(22(27)25-26)16-8-4-2-5-9-16/h2-15,20-21H,1H3,(H,24,28)(H,25,27)/t20-,21-/m1/s1
BUMUHUVGPQCGQG-NHCUHLMSSA-N
CSC1=CC=C(NC(=O)N2NC(=O)[C@@H]([C@H]2C2=CC=CC=C2)C2=CC=CC=C2)C=C1
C23H21N3O2S
null
null
(4R,5S)-N-[4-(methylsulfanyl)phenyl]-3-oxo-4,5-diphenylpyrazolidine-1-carboxamide
null
null
null
InChI=1S/C21H17FN2O3/c1-27-20(26)18-19(25)24-16-7-4-6-15(22)17(16)21(18,13-8-9-13)11-10-14-5-2-3-12-23-14/h2-7,12-13,18H,8-9H2,1H3,(H,24,25)
BUMVDTKJJTYOFD-UHFFFAOYSA-N
COC(=O)C1C(=O)NC2=CC=CC(F)=C2C1(C#CC1=CC=CC=N1)C1CC1
C21H17FN2O3
null
null
methyl 4-cyclopropyl-5-fluoro-2-oxo-4-[2-(pyridin-2-yl)ethynyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
null
null
null
InChI=1S/C17H22O/c1-3-5-6-7-8-9-15-13-10-11-14(12-13)17(15)16(18)4-2/h2-3,8-9,13-15,17H,1,5-7,10-12H2/b9-8-/t13-,14+,15-,17+/m1/s1
BUMWUFQTGSVIEH-RFECFVJDSA-N
[H][C@@]12CC[C@@]([H])(C1)[C@@H]([C@@H]2\C=C/CCCC=C)C(=O)C#C
C17H22O
[H]C12CCC([H])(C1)C(C2C=CCCCC=C)C(=O)C#C
1-[(1R,2S,3S,4S)-2-[(1Z)-hepta-1,6-dienyl]-3-bicyclo[2.2.1]heptanyl]prop-2-yn-1-one
1-[(1S,2S,3S,4R)-3-[(1Z)-hepta-1,6-dien-1-yl]bicyclo[2.2.1]heptan-2-yl]prop-2-yn-1-one
null
null
null
InChI=1S/C22H17Br2F5N6O3S/c1-33-18(24)17(19(30-33)38-20(25)26)10-7-15(37-3)16(8-12(10)22(27,28)29)39-9-11-13(23)5-4-6-14(11)35-21(36)34(2)31-32-35/h4-8,20H,9H2,1-3H3
BUMXTPXXDBVPDC-UHFFFAOYSA-N
COC1=CC(C2=C(Br)N(C)N=C2OC(F)F)=C(C=C1SCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C(F)(F)F
C22H17Br2F5N6O3S
COC1=CC(C2=C(Br)N(C)N=C2OC(F)F)=C(C=C1SCC1=C(C=CC=C1Br)N1N=NN(C)C1=O)C(F)(F)F
null
1-{3-bromo-2-[({4-[5-bromo-3-(difluoromethoxy)-1-methyl-1H-pyrazol-4-yl]-2-methoxy-5-(trifluoromethyl)phenyl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H13FN2O3S/c1-13(2)17(15,16)7-10(12-14)8-3-5-9(11)6-4-8/h3-6,14H,7H2,1-2H3/b12-10+
BUMYJSTTYCCADL-ZRDIBKRKSA-N
CN(C)[S](=O)(=O)C\C(=N/O)C1=CC=C(F)C=C1
C10H13FN2O3S
null
null
(2Z)-2-(4-fluorophenyl)-2-(N-hydroxyimino)-N,N-dimethylethane-1-sulfonamide
null
null
null
InChI=1S/C29H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-26-25(5-2)29(32-22-31-3)27(23-18-19-23)28(30-26)24-20-21-24/h23-24H,4-11,14-22H2,1-3H3
BUNBJHIUKZXAKH-UHFFFAOYSA-N
CCCCCCCCC#CCCCCC1=NC(C2CC2)=C(C2CC2)C(OCOC)=C1CC
C29H45NO2
null
null
2,3-dicyclopropyl-5-ethyl-4-(methoxymethoxy)-6-(tetradec-5-yn-1-yl)pyridine
null
null
null
InChI=1S/C27H38O3S/c1-4-5-6-7-8-9-10-11-12-13-20-31-24-17-14-22(15-18-24)27(28)25-19-16-23(29-2)21-26(25)30-3/h14-19,21H,4-13,20H2,1-3H3
BUNBJWAPUDHVPS-UHFFFAOYSA-N
CCCCCCCCCCCCSC1=CC=C(C=C1)C(=O)C1=C(OC)C=C(OC)C=C1
C27H38O3S
null
null
(2,4-dimethoxyphenyl)[4-(dodecylsulfanyl)phenyl]methanone
null
null
null
InChI=1S/C40H65O4PS2/c1-12-13-14-15-16-17-18-19-28-42-36(41)29-47-45(46,43-34-24-20-32(21-25-34)39(8,9)30-37(2,3)4)44-35-26-22-33(23-27-35)40(10,11)31-38(5,6)7/h20-27H,12-19,28-31H2,1-11H3
BUNBVPPQVKTGCD-UHFFFAOYSA-N
CCCCCCCCCCOC(=O)CS[P](=S)(OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
C40H65O4PS2
CCCCCCCCCCOC(=O)CSP(=S)(OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C)OC1=CC=C(C=C1)C(C)(C)CC(C)(C)C
null
decyl 2-({sulfanylidenebis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-λ⁵-phosphanyl}sulfanyl)acetate
null
null
null
InChI=1S/C9H7BrF2O/c10-6-9(11,12)8(13)7-4-2-1-3-5-7/h1-5H,6H2
BUNGICKCBOYJNZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C(=O)C(CBr)(F)F
C9H7BrF2O
C1=CC=C(C=C1)C(=O)C(CBr)(F)F
3-bromo-2,2-difluoro-1-phenylpropan-1-one
3-bromo-2,2-difluoro-1-phenylpropan-1-one
null
null
null
InChI=1S/C18H20ClFN2O3/c1-11(22-17(23)25-18(2,3)4)12-5-8-16(21-10-12)24-15-7-6-13(19)9-14(15)20/h5-11H,1-4H3,(H,22,23)
BUNGSVGAZPJFKF-UHFFFAOYSA-N
CC(NC(=O)OC(C)(C)C)C1=CC=C(OC2=C(F)C=C(Cl)C=C2)N=C1
C18H20ClFN2O3
null
null
tert-butyl N-{1-[6-(4-chloro-2-fluorophenoxy)pyridin-3-yl]ethyl}carbamate
null
null
null
InChI=1S/C29H36FN9O3S/c1-17-13-38(9-10-40-15-17)26-34-23(35-27(36-26)41-16-29-7-4-8-39(29)14-18(30)11-29)24-33-25(42-37-24)28(2)6-3-5-20-21(28)19(12-31)22(32)43-20/h17-18H,3-11,13-16,32H2,1-2H3/t17-,18-,28+,29+/m1/s1
BUNIVNUVCMCIRK-YKJURJIUSA-N
C[C@@H]1CN(CCOC1)C2=NC(=NC(=N2)C3=NOC(=N3)[C@]4(CCCC5=C4C(=C(S5)N)C#N)C)OC[C@@]67CCCN6C[C@@H](C7)F
C29H36FN9O3S
CC1CN(CCOC1)C2=NC(=NC(=N2)C3=NOC(=N3)C4(CCCC5=C4C(=C(S5)N)C#N)C)OCC67CCCN6CC(C7)F
(4S)-2-amino-4-[3-[4-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-[(6R)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
(4S)-4-[3-(4-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-6-[(6R)-6-methyl-1,4-oxazepan-4-yl]-1,3,5-triazin-2-yl)-1,2,4-oxadiazol-5-yl]-2-amino-4-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
null
null
null
InChI=1S/C24H19BrClF3N4O3S2/c1-3-32(21(34)15-6-5-7-17(12-15)37-24(27,28)29)20-22(38(35,36)4-2)33-13-18(25)19(30-23(33)31-20)14-8-10-16(26)11-9-14/h5-13H,3-4H2,1-2H3
BUNKTMKFYHLQLJ-UHFFFAOYSA-N
CCN(C(=O)C1=CC(SC(F)(F)F)=CC=C1)C1=C(N2C=C(Br)C(=NC2=N1)C1=CC=C(Cl)C=C1)[S](=O)(=O)CC
C24H19BrClF3N4O3S2
CCN(C(=O)C1=CC(SC(F)(F)F)=CC=C1)C1=C(N2C=C(Br)C(=NC2=N1)C1=CC=C(Cl)C=C1)S(=O)(=O)CC
null
N-[6-bromo-7-(4-chlorophenyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C12H16N2O4S/c1-6(2)8(9(15)17-4)14-10(16)12(18-5)11(14)19-7(3)13-12/h11H,1-5H3
BUNLXWJOGIDVPH-UHFFFAOYSA-N
COC(=O)C(N1C2SC(C)=NC2(OC)C1=O)=C(C)C
C12H16N2O4S
null
null
methyl 2-{1-methoxy-3-methyl-7-oxo-4-thia-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl}-3-methylbut-2-enoate
null
null
null
InChI=1S/C9H16N4O2/c1-12(2)9-11-10-8(15-9)7-13-3-5-14-6-4-13/h3-7H2,1-2H3
BUNUMFZZTXBWIV-UHFFFAOYSA-N
CN(C)C1=NN=C(CN2CCOCC2)O1
C9H16N4O2
null
null
N,N-dimethyl-5-[(morpholin-4-yl)methyl]-1,3,4-oxadiazol-2-amine
null
null
null
InChI=1S/C50H64N4S2/c1-47(2)17-25-53-26-18-48(3,4)42-34-39(33-41(47)45(42)53)11-9-37-13-21-51(22-14-37)29-31-55-56-32-30-52-23-15-38(16-24-52)10-12-40-35-43-46-44(36-40)50(7,8)20-28-54(46)27-19-49(43,5)6/h9-16,21-24,33-36H,17-20,25-32H2,1-8H3/q+2
BUNVKSQSFQPZRY-UHFFFAOYSA-N
CC1(CCN2CCC(C3=C2C1=CC(=C3)C=CC4=CC=[N+](C=C4)CCSSCC[N+]5=CC=C(C=C5)C=CC6=CC7=C8C(=C6)C(CCN8CCC7(C)C)(C)C)(C)C)C
C50H64N4S2
CC1(CCN2CCC(C3=C2C1=CC(=C3)C=CC4=CC=[N+](C=C4)CCSSCC[N+]5=CC=C(C=C5)C=CC6=CC7=C8C(=C6)C(CCN8CCC7(C)C)(C)C)(C)C)C
4,4,10,10-tetramethyl-7-[2-[1-[2-[2-[4-[2-(4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
4,4,10,10-tetramethyl-7-(2-{1-[2-({2-[4-(2-{4,4,10,10-tetramethyl-1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,8-trien-1-ylium-7-ylidene}ethylidene)-1,4-dihydropyridin-1-yl]ethyl}disulfanyl)ethyl]-1,4-dihydropyridin-4-ylidene}ethylidene)-1λ⁵-azatricyclo[7.3.1.0⁵,¹³]trideca-1(13),5,8-trien-1-ylium
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000037","CHEMONTID:0003901","CHEMONTID:0003899","CHEMONTID:0001764","CHEMONTID:0004144","CHEMONTID:0004089","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0003609"],"substituents":["Tetrahydroquinoline","Dialkylarylamine","Styrene","Aralk...
{"wo":1,"ep":6,"us":9}
null
InChI=1S/C18H18N2O3/c1-2-23-16(21)13-19-20-18(22)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,17H,2H2,1H3,(H,20,22)
BUNXDLOWXWHRBK-UHFFFAOYSA-N
CCOC(=O)C=NNC(=O)C(C1=CC=CC=C1)C1=CC=CC=C1
C18H18N2O3
null
null
ethyl 2-[(2,2-diphenylacetamido)imino]acetate
null
null
null
InChI=1S/C14H17NO3/c16-13-9-18-14-11(15-13)6-7-12(14)17-8-10-4-2-1-3-5-10/h1-5,11-12,14H,6-9H2,(H,15,16)/t11-,12+,14-/m0/s1
BUNXUWYLIRZJHW-QTZZOOGMSA-N
[H][C@]12CC[C@@H](OCC3=CC=CC=C3)[C@@]1([H])OCC(=O)N2
C14H17NO3
null
null
(4aS,7R,7aS)-7-(benzyloxy)-octahydrocyclopenta[b][1,4]oxazin-3-one
null
null
null
InChI=1S/C16H16BrN5/c1-11-5-7-14(8-6-11)19-16-20-15(18)21-22(16)10-12-3-2-4-13(17)9-12/h2-9H,10H2,1H3,(H3,18,19,20,21)
BUOBMPAOOLHVHQ-UHFFFAOYSA-N
CC1=CC=C(C=C1)NC2=NC(=NN2CC3=CC(=CC=C3)Br)N
C16H16BrN5
CC1=CC=C(C=C1)NC2=NC(=NN2CC3=CC(=CC=C3)Br)N
1-[(3-bromophenyl)methyl]-5-N-(4-methylphenyl)-1,2,4-triazole-3,5-diamine
1-[(3-bromophenyl)methyl]-N5-(4-methylphenyl)-1H-1,2,4-triazole-3,5-diamine
null
null
null
InChI=1S/C17H11BrCl2FN3O2/c1-25-11-5-3-4-8(15(11)26-2)12-14(17(20)24-23-16(12)19)13-9(18)6-22-7-10(13)21/h3-7H,1-2H3
BUODJDJUQSECAD-UHFFFAOYSA-N
COC1=CC=CC(=C1OC)C1=C(Cl)N=NC(Cl)=C1C1=C(F)C=NC=C1Br
C17H11BrCl2FN3O2
null
null
4-(3-bromo-5-fluoropyridin-4-yl)-3,6-dichloro-5-(2,3-dimethoxyphenyl)pyridazine
null
null
null
InChI=1S/C19H19F2N3O2/c1-5-26-14-7-16(20)18(17(21)8-14)19-11(2)23-12(3)24(19)13-6-15(25-4)10-22-9-13/h6-10H,5H2,1-4H3
BUODKBANNVGSRC-UHFFFAOYSA-N
CCOC1=CC(F)=C(C2=C(C)N=C(C)N2C2=CN=CC(OC)=C2)C(F)=C1
C19H19F2N3O2
null
null
3-[5-(4-ethoxy-2,6-difluorophenyl)-2,4-dimethyl-1H-imidazol-1-yl]-5-methoxypyridine
null
null
null
InChI=1S/C21H15BrF6N6O3/c1-10-18(37-19(24)25)33(9-29-10)16-6-12(21(26,27)28)17(7-14(16)23)36-8-11-13(22)4-3-5-15(11)34-20(35)32(2)30-31-34/h3-7,9,19H,8H2,1-2H3
BUOICBGXHJSMMD-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(N3C=NC(C)=C3OC(F)F)C(F)=C2)C(F)(F)F)C(Br)=CC=C1
C21H15BrF6N6O3
null
null
1-[3-bromo-2-({4-[5-(difluoromethoxy)-4-methyl-1H-imidazol-1-yl]-5-fluoro-2-(trifluoromethyl)phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C43H27N3O/c1-3-10-30(11-4-1)43-44-36-15-9-17-40-42(36)46(43)39-25-23-32(27-41(39)47-40)29-20-18-28(19-21-29)31-22-24-38-35(26-31)34-14-7-8-16-37(34)45(38)33-12-5-2-6-13-33/h1-27H
BUOIFWRWDFKTER-UHFFFAOYSA-N
O1C2=CC=CC3=C2N(C(=N3)C2=CC=CC=C2)C2=CC=C(C=C12)C1=CC=C(C=C1)C1=CC=C2N(C3=CC=CC=C3C2=C1)C1=CC=CC=C1
C43H27N3O
null
null
15-phenyl-5-[4-(9-phenyl-9H-carbazol-3-yl)phenyl]-8-oxa-1,14-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-2,4,6,9,11,13(16),14-heptaene
null
null
null
InChI=1S/C19H16ClF3N2O2.C15H15ClFN3O3S2/c20-14-3-1-2-4-15(14)25-18(27)16-13(9-10-24-17(16)26)11-5-7-12(8-6-11)19(21,22)23;1-23-13(21)8-24-12-7-11(10(17)6-9(12)16)18-14-19-4-2-3-5-20(19)15(22)25-14/h1-8,13,16H,9-10H2,(H,24,26)(H,25,27);6-7H,2-5,8H2,1H3
BUOJPISHGCFPHW-UHFFFAOYSA-N
COC(=O)CSC1=C(Cl)C=C(F)C(=C1)N=C1SC(=O)N2CCCCN12.FC(F)(F)C1=CC=C(C=C1)C1CCNC(=O)C1C(=O)NC1=C(Cl)C=CC=C1
C34H31Cl2F4N5O5S2
null
null
N-(2-chlorophenyl)-2-oxo-4-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide; methyl 2-{[2-chloro-4-fluoro-5-({3-oxo-hexahydro-[1,3,4]thiadiazolo[3,4-a]pyridazin-1-ylidene}amino)phenyl]sulfanyl}acetate
null
null
null
InChI=1S/C22H22ClIN4O2/c1-14-11-16(15-5-3-6-17(23)12-15)9-10-21(14)30-13-18-19(24)7-4-8-20(18)28-22(29)27(2)25-26-28/h4-5,7-11,17H,3,6,12-13H2,1-2H3
BUOKEIHHUNPTGS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=CCCC(Cl)C2)C(I)=CC=C1
C22H22ClIN4O2
null
null
1-(2-{[4-(5-chlorocyclohex-1-en-1-yl)-2-methylphenoxy]methyl}-3-iodophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/H2O.Xe/h1H2;/i/hD2
BUOKIMXRHWACEO-ZSJDYOACSA-N
[Xe].[2H]O[2H]
H2OXe
null
null
[(²H)oxy](²H) xenon
null
null
null
InChI=1S/C17H13N7/c1-24-9-11(6-20-24)13-5-12-16(8-19-13)22-23-17(12)14-4-10-2-3-18-7-15(10)21-14/h2-9,21H,1H3,(H,22,23)
BUOKNNQFBOAEJR-UHFFFAOYSA-N
CN1C=C(C=N1)C2=NC=C3C(=C2)C(=NN3)C4=CC5=C(N4)C=NC=C5
C17H13N7
CN1C=C(C=N1)C2=NC=C3C(=C2)C(=NN3)C4=CC5=C(N4)C=NC=C5
5-(1-methylpyrazol-4-yl)-3-(1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridine
1-methyl-4-(3-{1H-pyrrolo[2,3-c]pyridin-2-yl}-1H-pyrazolo[3,4-c]pyridin-5-yl)-1H-pyrazole
null
null
null
InChI=1S/C23H23FO4/c1-13-9-16(15-3-5-18(24)6-4-15)10-14(2)21(13)22-19(25)11-17(23(22)26)12-20-27-7-8-28-20/h3-6,9-10,17,20,25H,7-8,11-12H2,1-2H3
BUOLHZKUKOBLDL-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C1=C(O)CC(CC2OCCO2)C1=O)C1=CC=C(F)C=C1
C23H23FO4
null
null
5-[(1,3-dioxolan-2-yl)methyl]-2-{4'-fluoro-3,5-dimethyl-[1,1'-biphenyl]-4-yl}-3-hydroxycyclopent-2-en-1-one
null
null
null
InChI=1S/C23H22ClF4N3O5/c1-4-34-22(32)21(30-33-3)17-8-6-5-7-15(17)12-29-36-14(2)20(31-35-13-23(26,27)28)18-10-9-16(24)11-19(18)25/h5-12,14H,4,13H2,1-3H3/b29-12+,30-21+,31-20-
BUOLKVMKBAVGIF-PCNZASHXSA-N
CCOC(=O)C(=N\OC)\C1=C(/C=N/OC(C)C(=N\OCC(F)(F)F)\C2=C(F)C=C(Cl)C=C2)C=CC=C1
C23H22ClF4N3O5
CCOC(=O)C(=NOC)C1=C(C=NOC(C)C(=NOCC(F)(F)F)C2=C(F)C=C(Cl)C=C2)C=CC=C1
null
ethyl (2E)-2-{2-[(1E,5E)-5-(4-chloro-2-fluorophenyl)-9,9,9-trifluoro-4-methyl-3,7-dioxa-2,6-diazanona-1,5-dien-1-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C65H39NO3/c1-3-12-40(13-4-1)41-26-30-47(31-27-41)66(48-32-28-42-36-44(25-24-43(42)37-48)50-17-9-21-59-62(50)51-16-7-8-20-56(51)68-59)49-33-35-58-53(39-49)52-38-46(29-34-57(52)67-58)65(45-14-5-2-6-15-45)54-18-10-22-60-63(54)64-55(65)19-11-23-61(64)69-60/h1-39H/i24D,25D,28D,32D,36D,37D
BUOLMXGKXURSGM-ZEGKHWDQSA-N
[2H]C1=C([2H])C2=C(C([2H])=C([2H])C(=C2[2H])C2=C3C(OC4=CC=CC=C34)=CC=C2)C([2H])=C1N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2OC3=CC=C(C=C3C2=C1)C1(C2=CC=CC3=C2C2=C1C=CC=C2O3)C1=CC=CC=C1
C65H39NO3
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(6-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl}(1,3,4,5,7,8-²H₆)naphthalen-2-yl)-12-{14-phenyl-6-oxatetracyclo[9.2.1.0⁵,¹³.0⁷,¹²]tetradeca-1,3,5(13),7,9,11-hexaen-14-yl}-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-amine
null
null
null
InChI=1S/C44H56N6O11/c1-27(2)36(45-41(54)37(29(5)51)46-40(53)32-20-14-22-34(39(32)50(58)59)60-25-30-16-10-8-11-17-30)43(56)49-23-15-21-33(49)42(55)47(6)24-35(52)48(7)38(28(3)4)44(57)61-26-31-18-12-9-13-19-31/h8-14,16-20,22,27-29,33,36-38,51H,15,21,23-26H2,1-7H3,(H,45,54)(H,46,53)/t29-,33+,36-,37+,38+/m1/s1
BUOMPBIFLWNNCM-YVYFHBKASA-N
CC(C)[C@@H](NC(=O)[C@@H](NC(=O)C1=C(C(OCC2=CC=CC=C2)=CC=C1)[N](=O)=O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)OCC1=CC=CC=C1
C44H56N6O11
null
null
benzyl (2S)-2-(2-{1-[(2S)-1-[(2R)-2-[(2S,3R)-2-{[3-(benzyloxy)-2-nitrophenyl]formamido}-3-hydroxybutanamido]-3-methylbutanoyl]pyrrolidin-2-yl]-N-methylformamido}-N-methylacetamido)-3-methylbutanoate
null
null
null
InChI=1S/C20H16F3N7O3S/c1-3-34(32,33)18-16(26-19-24-8-12(10-29(18)19)28-7-6-11(2)9-28)30-17(31)13-4-5-14(20(21,22)23)25-15(13)27-30/h4-10H,3H2,1-2H3,(H,25,27)
BUONGRZWHSZYPB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)N1C=CC(C)=C1)N1NC2=NC(=CC=C2C1=O)C(F)(F)F
C20H16F3N7O3S
null
null
2-[3-(ethanesulfonyl)-6-(3-methyl-1H-pyrrol-1-yl)imidazo[1,2-a]pyrimidin-2-yl]-6-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
null
null
null
InChI=1S/C61H35N3S/c1-3-16-36(17-4-1)47-33-49-42-23-10-9-22-41(42)48(34-50(49)40-21-8-7-20-39(40)47)45-26-15-27-46-57-54(63(59(45)46)38-30-31-56-51(32-38)44-25-12-14-29-55(44)65-56)35-52-43-24-11-13-28-53(43)64-60(52)58(57)62-61(64)37-18-5-2-6-19-37/h1-35H
BUOPIWPAFKLVCC-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=CC(=CC=C12)N1C2=CC3=C4N(C5=CC=CC=C35)C(=NC4=C2C2=CC=CC(=C12)C1=CC2=C(C=C(C3=CC=CC=C3)C3=CC=CC=C23)C2=CC=CC=C12)C1=CC=CC=C1
C61H35N3S
null
null
20-phenyl-7-(12-phenylchrysen-6-yl)-9-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-9,19,21-triazahexacyclo[10.9.1.0²,¹⁰.0³,⁸.0¹³,¹⁸.0¹⁹,²²]docosa-1,3,5,7,10,12(22),13,15,17,20-decaene
null
null
null
InChI=1S/C46H29F3N4/c47-46(48,49)36-24-20-31(21-25-36)37-26-22-35(45-51-43(32-14-6-2-7-15-32)50-44(52-45)33-16-8-3-9-17-33)29-42(37)53-40-19-11-10-18-38(40)39-28-34(23-27-41(39)53)30-12-4-1-5-13-30/h1-29H
BUOQXSQUJAEIKK-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(C=C1)C1=C(C=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)N1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC=CC=C1
C46H29F3N4
C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=CC=CC=C43)C5=C(C=CC(=C5)C6=NC(=NC(=N6)C7=CC=CC=C7)C8=CC=CC=C8)C9=CC=C(C=C9)C(F)(F)F
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-(trifluoromethyl)phenyl]phenyl]-3-phenylcarbazole
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-4'-(trifluoromethyl)-[1,1'-biphenyl]-2-yl]-3-phenyl-9H-carbazole
null
null
null
InChI=1S/C34H38N4O7S2/c1-22(2)31(33(40)41)35-47(42,43)37-17-15-26(16-18-37)25-9-5-24(6-10-25)21-45-28-13-14-30-29(19-28)32(39)38(34(46)36(30)3)20-23-7-11-27(44-4)12-8-23/h5-15,19,22,31,35H,16-18,20-21H2,1-4H3,(H,40,41)/t31-/m0/s1
BUOTYANVOWAZQX-HKBQPEDESA-N
COC1=CC=C(CN2C(=O)C3=CC(OCC4=CC=C(C=C4)C4=CCN(CC4)[S](=O)(=O)N[C@@H](C(C)C)C(O)=O)=CC=C3N(C)C2=S)C=C1
C34H38N4O7S2
COC1=CC=C(CN2C(=O)C3=CC(OCC4=CC=C(C=C4)C4=CCN(CC4)S(=O)(=O)NC(C(C)C)C(O)=O)=CC=C3N(C)C2=S)C=C1
null
(2S)-2-{[(4-{4-[({3-[(4-methoxyphenyl)methyl]-1-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazolin-6-yl}oxy)methyl]phenyl}-1,2,3,6-tetrahydropyridin-1-yl)sulfonyl]amino}-3-methylbutanoic acid
null
null
null
InChI=1S/C23H30N2O5S2/c1-4-13(2)18(32-23(30)15-8-6-5-7-9-15)19(26)24-16-11-10-14(3)21-25(20(16)27)17(12-31-21)22(28)29/h5-9,13-14,16-18,21H,4,10-12H2,1-3H3,(H,24,26)(H,28,29)/t13-,14+,16-,17-,18-,21+/m0/s1
BUOVNWNFLNZNLQ-OQMJPYACSA-N
[H][C@]12SC[C@H](N1C(=O)[C@H](CC[C@H]2C)NC(=O)[C@@H](SC(=O)C1=CC=CC=C1)[C@@H](C)CC)C(O)=O
C23H30N2O5S2
null
null
(3R,6S,9R,9aR)-6-[(2S,3S)-2-(benzoylsulfanyl)-3-methylpentanamido]-9-methyl-5-oxo-octahydro-[1,3]thiazolo[3,2-a]azepine-3-carboxylic acid
null
null
null
InChI=1S/C15H14BrClFN3O/c1-3-21(2)9-19-12-8-10(17)15(20-14(12)16)22-13-7-5-4-6-11(13)18/h4-9H,3H2,1-2H3
BUOXUXJFYKADQC-UHFFFAOYSA-N
CCN(C)C=NC1=CC(Cl)=C(OC2=C(F)C=CC=C2)N=C1Br
C15H14BrClFN3O
null
null
N'-[2-bromo-5-chloro-6-(2-fluorophenoxy)pyridin-3-yl]-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C31H33Cl3N2O4/c1-29(2,3)28(38)40-27-25(26(37)30(4,5)31(27,6)7)24(36-39)15-20(18-11-12-22(33)23(34)14-18)21(16-35)17-9-8-10-19(32)13-17/h8-14,20-21,39H,15H2,1-7H3
BUOYAFYGAYQAEP-UHFFFAOYSA-N
CC(C)(C)C(=O)OC1=C(C(CC(C(C#N)C2=CC(Cl)=CC=C2)C2=CC(Cl)=C(Cl)C=C2)=NO)C(=O)C(C)(C)C1(C)C
C31H33Cl3N2O4
null
null
2-[4-(3-chlorophenyl)-4-cyano-3-(3,4-dichlorophenyl)-1-(hydroxyimino)butyl]-4,4,5,5-tetramethyl-3-oxocyclopent-1-en-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C36H23BN2S2/c1-3-12-24(13-4-1)38-28-17-8-7-16-26(28)37-27-22-34-35(41-33-21-10-9-20-32(33)40-34)23-31(27)39(25-14-5-2-6-15-25)30-19-11-18-29(38)36(30)37/h1-23H
BUPABEMZGXUHIT-UHFFFAOYSA-N
S1C2=CC=CC=C2SC2=C1C=C1B3C4=CC=CC=C4N(C4=CC=CC=C4)C4=C3C(=CC=C4)N(C3=CC=CC=C3)C1=C2
C36H23BN2S2
null
null
16,22-diphenyl-5,12-dithia-16,22-diaza-1-boraheptacyclo[15.11.1.0²,¹⁵.0⁴,¹³.0⁶,¹¹.0²¹,²⁹.0²³,²⁸]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaene
null
null
null
InChI=1S/C33H49ClO5S/c1-19(40)25(36)39-24-10-11-31(7)22(27(24,2)3)9-12-32(8)30(6)16-15-28(4)13-14-29(5,26(37)38)18-21(28)20(30)17-23(35)33(31,32)34/h17,19,21-22,24,40H,9-16,18H2,1-8H3,(H,37,38)/t19?,21-,22-,24-,28+,29-,30+,31-,32-,33-/m0/s1
BUPBNZYQIQCYSS-ZYRSQOGOSA-N
[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2(Cl)[C@@]3(C)CC[C@H](OC(=O)C(C)S)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O
C33H49ClO5S
[H]C12CC(C)(CCC1(C)CCC1(C)C2=CC(=O)C2(Cl)C3(C)CCC(OC(=O)C(C)S)C(C)(C)C3([H])CCC12C)C(O)=O
null
(2S,4aS,6aR,6bS,8aS,10S,12aS,12bS,14bR)-12b-chloro-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-10-[(2-sulfanylpropanoyl)oxy]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid
null
null
null
InChI=1S/C29H35N3O3S/c1-29(2,3)35-25(33)17-32(4)16-24-26-20-12-8-9-13-22(20)31-28(34)21-14-19(15-23(30-24)27(21)26)36-18-10-6-5-7-11-18/h5-7,10-11,14-15,20,22,30H,8-9,12-13,16-17H2,1-4H3,(H,31,34)
BUPCIHBIFXEWBK-UHFFFAOYSA-N
CN(CC(=O)OC(C)(C)C)CC1=C2C3CCCCC3NC(=O)C3=C2C(N1)=CC(SC1=CC=CC=C1)=C3
C29H35N3O3S
null
null
tert-butyl 2-[methyl({[9-oxo-12-(phenylsulfanyl)-8,15-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-1(16),10(17),11,13-tetraen-16-yl]methyl})amino]acetate
null
null
null
InChI=1S/C13H13BrClN3O2/c1-20-9-6-7(15)10(13(19)16-9)12-11(14)8-4-2-3-5-18(8)17-12/h6H,2-5H2,1H3,(H,16,19)
BUPCPPHNURSCFU-UHFFFAOYSA-N
COC1=CC(Cl)=C(C2=NN3CCCCC3=C2Br)C(=O)N1
C13H13BrClN3O2
null
null
3-{3-bromo-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-4-chloro-6-methoxy-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C27H36ClNO2S2/c1-6-8-10-20(3)17-24(7-2)33-27(29-21-11-9-12-22(18-21)30-4)15-16-32-26-19-23(31-5)13-14-25(26)28/h9,11-16,18-20,24H,6-8,10,17H2,1-5H3/b16-15+,29-27?
BUPGTOCKVSRSMT-VMEJNJRGSA-N
CCCCC(C)CC(CC)SC(\C=C\SC1=CC(OC)=CC=C1Cl)=NC1=CC(OC)=CC=C1
C27H36ClNO2S2
null
null
(2E)-3-[(2-chloro-5-methoxyphenyl)sulfanyl]-N-(3-methoxyphenyl)-1-[(5-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C132H178Cl2N32O28/c1-71(2)57-93(113(177)151-91(27-15-53-143-131(139)140)129(193)163-55-17-29-103(163)123(187)147-67-107(137)171)153-111(175)89(25-11-13-51-135)149-115(179)95(61-75-35-43-81(169)44-36-75)155-121(185)101(69-167)161-119(183)99(63-77-65-145-87-23-9-7-19-83(77)87)157-117(181)97(59-73-31-39-79(133)40...
BUPJJEBWBGNIBA-UHFFFAOYSA-N
CC(C)CC(NC(=O)C(CCCCN)NC(=O)C(CC1=CC=C(O)C=C1)NC(=O)C(CO)NC(=O)C(CC1=CNC2=CC=CC=C12)NC(=O)C(CC1=CC=C(Cl)C=C1)NC(=O)C1CCC(=O)N1C(=O)C1CCCCC1C(=O)N1C(CCC1=O)C(=O)NC(CC1=CC=C(Cl)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)NC(CO)C(=O)NC(CC1=CC=C(O)C=C1)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)NC(CCCNC(N)=N)C(=O)N1CCCC1C(=O)NCC(N)=O)C(=O...
C132H178Cl2N32O28
null
null
6-amino-2-(2-{2-[2-(2-{[1-(2-{2-[(1-{[1-({1-[(1-{[5-amino-1-({1-[(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)carbamoyl]-3-methylbutyl}carbamoyl)pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]-2-hydroxyethyl}carbamoyl)-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(4-chlorophenyl)et...
null
null
null
InChI=1S/C19H9BrClF2IN2O/c1-2-5-26-9-13(19(27)12-8-11(22)3-4-15(12)23)18(25-26)10-6-14(20)17(21)16(24)7-10/h1,3-4,6-9H,5H2
BUPOWQIHBOGFIK-UHFFFAOYSA-N
FC1=CC(C(=O)C2=CN(CC#C)N=C2C2=CC(Br)=C(Cl)C(I)=C2)=C(F)C=C1
C19H9BrClF2IN2O
null
null
3-(3-bromo-4-chloro-5-iodophenyl)-4-(2,5-difluorobenzoyl)-1-(prop-2-yn-1-yl)-1H-pyrazole
null
null
null
InChI=1S/C23H28N6O6S/c1-24-21-16(5-4-6-18(21)34-2)29-17(13-20(27-29)36(3,32)33)22(30)26-19-8-7-15(14-25-19)23(31)28-9-11-35-12-10-28/h4-8,14,17,24H,9-13H2,1-3H3,(H,25,26,30)
BUPPIEKUKRMHFK-UHFFFAOYSA-N
CNC1=C(C=CC=C1OC)N1N=C(CC1C(=O)NC1=CC=C(C=N1)C(=O)N1CCOCC1)[S](C)(=O)=O
C23H28N6O6S
CNC1=C(C=CC=C1OC)N1N=C(CC1C(=O)NC1=CC=C(C=N1)C(=O)N1CCOCC1)S(C)(=O)=O
null
3-methanesulfonyl-1-[3-methoxy-2-(methylamino)phenyl]-N-[5-(morpholine-4-carbonyl)pyridin-2-yl]-4,5-dihydro-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C23H21N5O6/c1-5-33-15-8-6-14(7-9-15)28-22(21-26-18(31-3)10-19(27-21)32-4)24-11-17(23(28)30)20(29)16-12-25-34-13(16)2/h6-12H,5H2,1-4H3
BUPSPXJOJKQUDI-UHFFFAOYSA-N
CCOC1=CC=C(C=C1)N1C(=O)C(=CN=C1C1=NC(OC)=CC(OC)=N1)C(=O)C1=C(C)ON=C1
C23H21N5O6
null
null
3-(4-ethoxyphenyl)-4',6'-dimethoxy-5-(5-methyl-1,2-oxazole-4-carbonyl)-3,4-dihydro-[2,2'-bipyrimidin]-4-one
null
null
null
InChI=1S/C28H49NO4S/c1-4-5-8-17-26(30)33-25-20-22-18-19-28(25,27(22,2)3)21-34(31,32)29(23-13-9-6-10-14-23)24-15-11-7-12-16-24/h22-25H,4-21H2,1-3H3/t22-,25-,28-/m1/s1
BUPVLLMZJYTYSV-WSOLHVCVSA-N
[H][C@@]12CC[C@@](C[S](=O)(=O)N(C3CCCCC3)C3CCCCC3)([C@@H](C1)OC(=O)CCCCC)C2(C)C
C28H49NO4S
[H]C12CCC(CS(=O)(=O)N(C3CCCCC3)C3CCCCC3)(C(C1)OC(=O)CCCCC)C2(C)C
null
(1S,2R,4R)-1-[(dicyclohexylsulfamoyl)methyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-yl hexanoate
null
null
null
InChI=1S/C19H32B2O4/c1-16(2)17(3,4)23-20(22-16)14-12-10-9-11-13-15-21-24-18(5,6)19(7,8)25-21/h12,14H,9-11H2,1-8H3/b14-12-
BUPYHSUKHYKBMA-OWBHPGMISA-N
CC1(C)OB(OC1(C)C)\C=C/CCCC#CB1OC(C)(C)C(C)(C)O1
C19H32B2O4
null
null
4,4,5,5-tetramethyl-2-[(1Z)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-1-en-6-yn-1-yl]-1,3,2-dioxaborolane
null
null
null
InChI=1S/C37H21NO2/c1-2-10-22(11-3-1)33-23-12-4-6-14-25(23)34(26-15-7-5-13-24(26)33)28-18-19-32-37(38-28)36-31(40-32)21-20-30-35(36)27-16-8-9-17-29(27)39-30/h1-21H/i1D,2D,3D,10D,11D
BUQBJMMIERYTRP-PDNVFQDQSA-N
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2C=CC=CC2=C(C2=CC=C3OC4=C(C3=N2)C2=C(OC3=CC=CC=C23)C=C4)C2=C1C=CC=C2
C37H21NO2
[2H]C1=C([2H])C([2H])=C(C([2H])=C1[2H])C1=C2C=CC=CC2=C(C2=CC=C3OC4=C(C3=N2)C2=C(OC3=CC=CC=C23)C=C4)C2=C1C=CC=C2
null
5-{10-[(2,3,4,5,6-²H₅)phenyl]anthracen-9-yl}-9,14-dioxa-4-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
null
null
null
InChI=1S/C38H47FN6O3/c1-6-9-29(10-7-2)45(30-14-17-33(39)25(8-3)22-30)38(46)24(4)44-23-32(27-13-18-34-28(21-27)19-20-48-34)35(37-40-42-43-41-37)36(44)26-11-15-31(47-5)16-12-26/h11-18,21-22,24,29,32,35-36H,6-10,19-20,23H2,1-5H3,(H,40,41,42,43)/t24?,32-,35-,36+/m1/s1
BUQBKLCVXUSMCE-GWMXUVODSA-N
CCCC(CCC)N(C(=O)C(C)N1C[C@@H]([C@H]([C@@H]1C1=CC=C(OC)C=C1)C1=NN=NN1)C1=CC=C2OCCC2=C1)C1=CC(CC)=C(F)C=C1
C38H47FN6O3
null
null
2-[(2R,3R,4S)-4-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(3-ethyl-4-fluorophenyl)-N-(heptan-4-yl)propanamide
null
null
null
InChI=1S/C27H45FN7O6P/c1-7-8-9-10-13-39-23(36)25(3,4)33-42(38,34-26(5,6)24(37)40-15-27(28)11-12-27)18-41-19(2)14-35-17-32-20-21(29)30-16-31-22(20)35/h16-17,19H,7-15,18H2,1-6H3,(H2,29,30,31)(H2,33,34,38)/t19-,42?/m1/s1
BUQCWXSIUWRLGK-SMQOYFIQSA-N
CCCCCCOC(=O)C(C)(C)NP(=O)(CO[C@H](C)CN1C=NC2=C(N=CN=C21)N)NC(C)(C)C(=O)OCC3(CC3)F
C27H45FN7O6P
CCCCCCOC(=O)C(C)(C)NP(=O)(COC(C)CN1C=NC2=C(N=CN=C21)N)NC(C)(C)C(=O)OCC3(CC3)F
hexyl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[[1-[(1-fluorocyclopropyl)methoxy]-2-methyl-1-oxopropan-2-yl]amino]phosphoryl]amino]-2-methylpropanoate
hexyl 2-{[({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)({1-[(1-fluorocyclopropyl)methoxy]-2-methyl-1-oxopropan-2-yl}amino)phosphoryl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C26H35NO2S2/c1-6-20(2)11-9-12-21(3)31-26(27-24-15-7-8-16-25(24)29-5)17-18-30-23-14-10-13-22(19-23)28-4/h7-8,10,13-21H,6,9,11-12H2,1-5H3/b18-17+,27-26?
BUQDCXYHYRGTKU-KNISAMMQSA-N
CCC(C)CCCC(C)SC(\C=C\SC1=CC(OC)=CC=C1)=NC1=C(OC)C=CC=C1
C26H35NO2S2
null
null
(2E)-N-(2-methoxyphenyl)-3-[(3-methoxyphenyl)sulfanyl]-1-[(6-methyloctan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H14O4/c1-7-4-5-11(17-9(3)14)12-10(7)6-8(2)16-13(12)15/h4-5,8H,6H2,1-3H3/t8-/m1/s1
BUQLSVZDEPTKCO-MRVPVSSYSA-N
C[C@@H]1CC2=C(C)C=CC(OC(C)=O)=C2C(=O)O1
C13H14O4
CC1CC2=C(C)C=CC(OC(C)=O)=C2C(=O)O1
null
(3R)-3,5-dimethyl-1-oxo-3,4-dihydro-1H-2-benzopyran-8-yl acetate
null
null
null
InChI=1S/C12H7N3/c1-8-3-2-4-9-5-10(6-13)11(7-14)15-12(8)9/h2-5H,1H3
BUQNUHUMFXMSLN-UHFFFAOYSA-N
CC1=CC=CC2=C1N=C(C#N)C(=C2)C#N
C12H7N3
null
null
8-methylquinoline-2,3-dicarbonitrile
null
null
null