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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/C21H11F3N4O2/c1-2-30-20(29)8-17(13-3-5-16(6-4-13)21(22,23)24)18(10-26)15-7-14(9-25)19(11-27)28-12-15/h1,3-7,12,17-18H,8H2/t17-,18+/m0/s1
BBSTYUXWBCXYMD-ZWKOTPCHSA-N
FC(F)(F)C1=CC=C(C=C1)[C@H](CC(=O)OC#C)[C@H](C#N)C1=CN=C(C#N)C(=C1)C#N
C21H11F3N4O2
FC(F)(F)C1=CC=C(C=C1)C(CC(=O)OC#C)C(C#N)C1=CN=C(C#N)C(=C1)C#N
null
ethynyl (3R,4S)-4-cyano-4-(5,6-dicyanopyridin-3-yl)-3-[4-(trifluoromethyl)phenyl]butanoate
null
null
null
InChI=1S/C26H30ClF3N6O2/c1-16(2)31-15-24(37)34(3)20-8-10-35(11-9-20)33-25(38)22-14-23(26(28,29)30)32-36(22)21-7-5-17-12-19(27)6-4-18(17)13-21/h4-7,12-14,16,20,31H,8-11,15H2,1-3H3,(H,33,38)
BBSWSXRAUFIKOH-UHFFFAOYSA-N
CC(C)NCC(=O)N(C)C1CCN(CC1)NC(=O)C1=CC(=NN1C1=CC2=C(C=C1)C=C(Cl)C=C2)C(F)(F)F
C26H30ClF3N6O2
null
null
1-(6-chloronaphthalen-2-yl)-N-(4-{N-methyl-2-[(propan-2-yl)amino]acetamido}piperidin-1-yl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C39H40F3N7O3/c1-3-26-31(41)8-6-22-13-25(50)14-28(32(22)26)34-33(42)35-29(16-43-34)36(45-38(44-35)52-20-39-10-4-11-48(39)18-24(40)15-39)47-17-23-5-7-27(30(23)19-47)37(51)49-12-9-21(2)46-49/h6,8-9,12-14,16,23-24,27,30,50H,3-5,7,10-11,15,17-20H2,1-2H3/t23-,24+,27-,30+,39-/m0/s1
BBSYZLAJZZRGFE-VTIMSSPRSA-N
[H][C@@]12CC[C@H](C(=O)N3C=CC(C)=N3)[C@]1([H])CN(C2)C1=NC(OC[C@@]23CCCN2C[C@H](F)C3)=NC2=C1C=NC(=C2F)C1=CC(O)=CC2=C1C(CC)=C(F)C=C2
C39H40F3N7O3
[H]C12CCC(C(=O)N3C=CC(C)=N3)C1([H])CN(C2)C1=NC(OCC23CCCN2CC(F)C3)=NC2=C1C=NC(=C2F)C1=CC(O)=CC2=C1C(CC)=C(F)C=C2
null
4-{4-[(3aR,4S,6aR)-4-(3-methyl-1H-pyrazole-1-carbonyl)-octahydrocyclopenta[c]pyrrol-2-yl]-2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-8-fluoropyrido[4,3-d]pyrimidin-7-yl}-5-ethyl-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C24H26FN3O4/c1-15-12-28(16(2)11-27(15)13-17-3-5-18(25)6-4-17)23(29)14-32-19-7-8-22-20(9-19)21(10-26-22)24(30)31/h3-10,15-16,26H,11-14H2,1-2H3,(H,30,31)/t15-,16+/m0/s1
BBSZLJIUHKKYIY-REIYMHPCSA-N
C[C@H]1CN([C@H](C)CN1CC1=CC=C(F)C=C1)C(=O)COC1=CC=C2NC=C(C(O)=O)C2=C1
C24H26FN3O4
CC1CN(C(C)CN1CC1=CC=C(F)C=C1)C(=O)COC1=CC=C2NC=C(C(O)=O)C2=C1
null
5-{2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy}-1H-indole-3-carboxylic acid
null
null
null
InChI=1S/C23H23F3IN7O2/c1-5-17-20(23(24,25)26)18(6-2)33(29-17)14-10-13(3)21(28-11-14)36-12-15-16(27)8-7-9-19(15)34-22(35)32(4)30-31-34/h7-11H,5-6,12H2,1-4H3
BBSZUPBAMZYRFX-UHFFFAOYSA-N
CCC1=NN(C(CC)=C1C(F)(F)F)C1=CN=C(OCC2=C(C=CC=C2I)N2N=NN(C)C2=O)C(C)=C1
C23H23F3IN7O2
null
null
1-{2-[({5-[3,5-diethyl-4-(trifluoromethyl)-1H-pyrazol-1-yl]-3-methylpyridin-2-yl}oxy)methyl]-3-iodophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H25NO2S/c1-14-12-20-13-17(22-11-10-21-5)18(14)23-16-8-6-15(7-9-16)19(2,3)4/h6-9,12-13H,10-11H2,1-5H3
BBTBOHVRSZURSQ-UHFFFAOYSA-N
COCCOC1=CN=CC(C)=C1SC1=CC=C(C=C1)C(C)(C)C
C19H25NO2S
null
null
4-[(4-tert-butylphenyl)sulfanyl]-3-(2-methoxyethoxy)-5-methylpyridine
null
null
null
InChI=1S/C17H15N3OS/c18-20-17(21)15-11-22-16(19-15)10-12-6-8-14(9-7-12)13-4-2-1-3-5-13/h1-9,11H,10,18H2,(H,20,21)
BBTFXZPEALYEPB-UHFFFAOYSA-N
NNC(=O)C1=CSC(CC2=CC=C(C=C2)C2=CC=CC=C2)=N1
C17H15N3OS
null
null
2-({[1,1'-biphenyl]-4-yl}methyl)-1,3-thiazole-4-carbohydrazide
null
{"ca":1,"ep":2,"us":9,"wo":1}
null
InChI=1S/C20H22ClF2NOS/c1-4-25-11-14-9-24-10-17(21)18(14)19(12-20(19,22)23)15-6-5-7-16(8-15)26-13(2)3/h5-10,13H,4,11-12H2,1-3H3
BBTGDWKCQGZSJX-UHFFFAOYSA-N
CCOCC1=CN=CC(Cl)=C1C1(CC1(F)F)C1=CC(SC(C)C)=CC=C1
C20H22ClF2NOS
null
null
3-chloro-4-{2,2-difluoro-1-[3-(propan-2-ylsulfanyl)phenyl]cyclopropyl}-5-(ethoxymethyl)pyridine
null
null
null
InChI=1S/C29H24N6O3/c30-19-21-5-1-2-6-25(21)35-28-24(27(31-35)20-12-16-32(38)17-13-20)14-18-34(29(28)37)23-10-8-22(9-11-23)33-15-4-3-7-26(33)36/h1-13,15-17H,14,18-19,30H2
BBTHQPAASUSTGH-UHFFFAOYSA-N
NCC1=C(C=CC=C1)N1N=C(C2=C1C(=O)N(CC2)C1=CC=C(C=C1)N1C=CC=CC1=O)C1=CC=[N](=O)C=C1
C29H24N6O3
null
null
4-{1-[2-(aminomethyl)phenyl]-7-oxo-6-[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-3-yl}-1λ⁵-pyridin-1-one
null
null
null
InChI=1S/C18H8F7N3O2/c19-14-3-9(30-18(23,24)25)1-2-10(14)11(4-26)16-12(15-7-28-8-29-15)5-27-6-13(16)17(20,21)22/h1-3,5-8,11H
BBTHRDKWGXPFMB-UHFFFAOYSA-N
FC1=C(C=CC(OC(F)(F)F)=C1)C(C#N)C1=C(C=NC=C1C1=CN=CO1)C(F)(F)F
C18H8F7N3O2
FC1=C(C=CC(OC(F)(F)F)=C1)C(C#N)C1=C(C=NC=C1C1=CN=CO1)C(F)(F)F
null
2-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-[3-(1,3-oxazol-5-yl)-5-(trifluoromethyl)pyridin-4-yl]acetonitrile
null
null
null
InChI=1S/C14H13N3O3S2/c1-2-11-8-15-13-17(12(11)18)16-14(21-13)22(19,20)9-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3
BBTHWYFCBNWTIC-UHFFFAOYSA-N
CCC1=CN=C2N(C1=O)N=C(S2)S(=O)(=O)CC3=CC=CC=C3
C14H13N3O3S2
CCC1=CN=C2N(C1=O)N=C(S2)S(=O)(=O)CC3=CC=CC=C3
2-benzylsulfonyl-6-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
6-ethyl-2-phenylmethanesulfonyl-5H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
null
null
null
InChI=1S/C20H22O3S/c1-3-5-7-17-9-13-19(14-10-17)22-24(21)23-20-15-11-18(12-16-20)8-6-4-2/h3-6,9-16H,7-8H2,1-2H3
BBTNKDFSBDTFNJ-UHFFFAOYSA-N
CC=CCC1=CC=C(O[S](=O)OC2=CC=C(CC=CC)C=C2)C=C1
C20H22O3S
CC=CCC1=CC=C(OS(=O)OC2=CC=C(CC=CC)C=C2)C=C1
null
bis[4-(but-2-en-1-yl)phenyl] sulfite
null
null
null
InChI=1S/C53H79N7O10/c1-35(2)30-40(56-45(62)41(31-36-18-11-9-12-19-36)57-46(63)42(32-37-20-13-10-14-21-37)58-50(68)70-52(6,7)8)44(61)55-39(22-15-16-26-54-49(67)69-51(3,4)5)47(64)59-28-24-53(25-29-59)33-38(34-53)60-27-17-23-43(60)48(65)66/h9-14,18-21,35,38-43H,15-17,22-34H2,1-8H3,(H,54,67)(H,55,61)(H,56,62)(H,57,63)(H,5...
BBTNMNVHGQBENA-NCNXHZBWSA-N
CC(C)C[C@H](C(=O)N[C@H](CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(C2)N3CCC[C@@H]3C(=O)O)NC(=O)[C@@H](CC4=CC=CC=C4)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)OC(C)(C)C
C53H79N7O10
CC(C)CC(C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)N1CCC2(CC1)CC(C2)N3CCCC3C(=O)O)NC(=O)C(CC4=CC=CC=C4)NC(=O)C(CC5=CC=CC=C5)NC(=O)OC(C)(C)C
(2R)-1-[7-[(2R)-2-[[(2R)-4-methyl-2-[[(2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-7-azaspiro[3.5]nonan-2-yl]pyrrolidine-2-carboxylic acid
(2R)-1-{7-[(2R)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2R)-2-[(2R)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-phenylpropanamido]-4-methylpentanamido]hexanoyl]-7-azaspiro[3.5]nonan-2-yl}pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C21H11ClF9N5O3/c1-35-18(37)36(34-33-35)13-4-2-3-12(22)10(13)8-38-14-6-5-9(7-11(14)19(23,24)25)17-32-15(20(26,27)28)16(39-17)21(29,30)31/h2-7H,8H2,1H3
BBTOXQDHCARESI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C=C2)C2=NC(=C(O2)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(Cl)=CC=C1
C21H11ClF9N5O3
null
null
1-[2-({4-[4,5-bis(trifluoromethyl)-1,3-oxazol-2-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-chlorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H14Cl2F3N3O2/c1-9-17(12-6-10(18(21,22)23)4-5-13(12)19)26(25-24-9)14-7-11(27-2)8-15(28-3)16(14)20/h4-8H,1-3H3
BBTSKEKWWLTSER-UHFFFAOYSA-N
COC1=CC(N2N=NC(C)=C2C2=CC(=CC=C2Cl)C(F)(F)F)=C(Cl)C(OC)=C1
C18H14Cl2F3N3O2
null
null
1-(2-chloro-3,5-dimethoxyphenyl)-5-[2-chloro-5-(trifluoromethyl)phenyl]-4-methyl-1H-1,2,3-triazole
null
null
null
InChI=1S/2C27H43N.2BrH.2Br.2Ni/c2*1-18(2)22-11-10-12-23(19(3)4)25(22)28-17-27(16-26(28,8)9)15-21(7)13-14-24(27)20(5)6;;;;;;/h2*10-12,18-21,24H,13-16H2,1-9H3;2*1H;;;;/q2*-2;;;2*-1;2*+4/p-2
BBTVLGUYBIFRRU-UHFFFAOYSA-L
CC(C)C1CCC(C)CC11CC(C)(C)N(C2=C(C=CC=C2C(C)C)C(C)C)[C--]1=[Ni+4]1([Br-])[Br-][Ni+4]([Br-])([Br-]1)=[C--]1N(C2=C(C=CC=C2C(C)C)C(C)C)C(C)(C)CC11CC(C)CCC1C(C)C
C54H86Br4N2Ni2
null
null
null
null
null
null
InChI=1S/C16H24N4O/c1-5-13(2)21-12-15-11-16(18-14(3)17-15)19(4)20-9-7-6-8-10-20/h1,11,13H,6-10,12H2,2-4H3
BBTWTZQSETUSNY-UHFFFAOYSA-N
CC(OCC1=CC(=NC(C)=N1)N(C)N1CCCCC1)C#C
C16H24N4O
null
null
N-{6-[(but-3-yn-2-yloxy)methyl]-2-methylpyrimidin-4-yl}-N-methylpiperidin-1-amine
null
null
null
InChI=1S/C14H10ClF2IN4/c1-7-12(11-3-4-21(2)20-11)22(14(18)19-7)13-9(15)5-8(16)6-10(13)17/h3-6H,1-2H3
BBUBRHNZOKGJMK-UHFFFAOYSA-N
CN1C=CC(=N1)C1=C(C)N=C(I)N1C1=C(Cl)C=C(F)C=C1F
C14H10ClF2IN4
null
null
1-(2-chloro-4,6-difluorophenyl)-2-iodo-4-methyl-5-(1-methyl-1H-pyrazol-3-yl)-1H-imidazole
null
null
null
InChI=1S/C19H12BrF5N2O3/c1-10-5-6-13(17(22)16(10)21)27-8-7-15(26-27)29-9-12-11(18(20)28)3-2-4-14(12)30-19(23,24)25/h2-8H,9H2,1H3
BBUIZYMQVDEDMO-UHFFFAOYSA-N
CC1=C(F)C(F)=C(C=C1)N1C=CC(OCC2=C(OC(F)(F)F)C=CC=C2C(Br)=O)=N1
C19H12BrF5N2O3
null
null
2-({[1-(2,3-difluoro-4-methylphenyl)-1H-pyrazol-3-yl]oxy}methyl)-3-(trifluoromethoxy)benzoyl bromide
null
null
null
InChI=1S/C19H25O5P/c1-4-10-19(15-21-14-16-11-8-7-9-12-16)24-25(20)22-17(5-2)13-18(6-3)23-25/h4-9,11-12,17-19H,1-3,10,13-15H2/t17-,18-,19-/m1/s1
BBUJNTIOPKNBPM-GUDVDZBRSA-N
C=CC[C@H](COCC1=CC=CC=C1)O[P]1(=O)O[C@@H](C[C@H](O1)C=C)C=C
C19H25O5P
null
null
(4S,6S)-2-{[(2R)-1-(benzyloxy)pent-4-en-2-yl]oxy}-4,6-diethenyl-1,3,2λ⁵-dioxaphosphinan-2-one
null
null
null
InChI=1S/C39H59N11O15/c1-19(2)10-23(47-38(64)26(13-31(56)57)49-37(63)24(46-34(60)22(40)18-51)11-21-8-6-5-7-9-21)36(62)48-25(12-27(41)52)35(61)44-15-29(54)42-14-28(53)43-16-30(55)50-33(20(3)4)39(65)45-17-32(58)59/h5-9,19-20,22-26,33,51H,10-18,40H2,1-4H3,(H2,41,52)(H,42,54)(H,43,53)(H,44,61)(H,45,65)(H,46,60)(H,47,64)(H,...
BBULERBWNOMNOH-DTDWCURDSA-N
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)N
C39H59N11O15
CC(C)CC(C(=O)NC(CC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(C(C)C)C(=O)NCC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CO)N
(3S)-4-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[2-[[2-[[(2S)-1-(carboxymethylamino)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
(3S)-3-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-3-phenylpropanamido]-3-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[({[({[(1S)-1-[(carboxymethyl)carbamoyl]-2-methylpropyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)methyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C20H17Cl3N2O3/c1-11-4-13(8-25-20(11)23)16(7-24)15(6-19(26)28-14-9-27-10-14)12-2-3-17(21)18(22)5-12/h2-5,8,14-16H,6,9-10H2,1H3/t15-,16+/m0/s1
BBUOSPKKYJOIGV-JKSUJKDBSA-N
CC1=CC(=CN=C1Cl)[C@@H](C#N)[C@@H](CC(=O)OC1COC1)C1=CC(Cl)=C(Cl)C=C1
C20H17Cl3N2O3
null
null
oxetan-3-yl (3R,4S)-4-(6-chloro-5-methylpyridin-3-yl)-4-cyano-3-(3,4-dichlorophenyl)butanoate
null
null
null
InChI=1S/C12H8ClN3O2/c1-6-14-9-11(17)15-10(16-12(9)18-6)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,15,16,17)
BBURCZLJDTWPDK-UHFFFAOYSA-N
CC1=NC2=C(O1)N=C(NC2=O)C3=CC(=CC=C3)Cl
C12H8ClN3O2
CC1=NC2=C(O1)N=C(NC2=O)C3=CC(=CC=C3)Cl
5-(3-chlorophenyl)-2-methyl-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
5-(3-chlorophenyl)-2-methyl-4H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0000083","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Chlorobenzene","...
{"us":3}
null
InChI=1S/C34H27BO2S2/c1-33(2)12-13-34(3,4)24-17-29-22(14-23(24)33)31-32(39-29)35-30-19(9-7-11-28(30)38-31)21-15-26-20(16-27(21)37-35)18-8-5-6-10-25(18)36-26/h5-11,14-17H,12-13H2,1-4H3
BBUSRDSDZFOLJL-UHFFFAOYSA-N
CC1(C)CCC(C)(C)C2=C1C=C1SC3=C(SC4=C5B3OC3=CC6=C(OC7=CC=CC=C67)C=C3C5=CC=C4)C1=C2
C34H27BO2S2
CC1(C)CCC(C)(C)C2=C1C=C1SC3=C(SC4=C5B3OC3=CC6=C(OC7=CC=CC=C67)C=C3C5=CC=C4)C1=C2
null
7,7,10,10-tetramethyl-24,34-dioxa-3,15-dithia-1-boranonacyclo[18.14.1.0²,¹⁴.0⁴,¹³.0⁶,¹¹.0¹⁶,³⁵.0²¹,³³.0²³,³¹.0²⁵,³⁰]pentatriaconta-2(14),4,6(11),12,16(35),17,19,21,23(31),25,27,29,32-tridecaene
null
null
null
InChI=1S/C15H12ClF4N3O5S/c1-23(26-3-2-14(18,19)20)15(24)12-10(27-13-21-6-8(16)7-22-13)4-9(17)5-11(12)29(25)28-15/h4-7,24H,2-3H2,1H3
BBUUMJZZFJMLQP-UHFFFAOYSA-N
CN(OCCC(F)(F)F)C1(O)O[S](=O)C2=CC(F)=CC(OC3=NC=C(Cl)C=N3)=C12
C15H12ClF4N3O5S
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-6-fluoro-3-hydroxy-3-[methyl(3,3,3-trifluoropropoxy)amino]-3H-2,1λ⁴-benzoxathiol-1-one
null
null
null
InChI=1S/C24H22ClF2N3S2/c1-4-30-24(32-3)23(14(2)29-30)22(31)12-17(16-7-5-6-8-20(16)26)18(13-28)15-9-10-21(27)19(25)11-15/h5-11,17-18H,4,12H2,1-3H3
BBVBCJPBEHUAJE-UHFFFAOYSA-N
CCN1N=C(C)C(C(=S)CC(C(C#N)C2=CC(Cl)=C(F)C=C2)C2=C(F)C=CC=C2)=C1SC
C24H22ClF2N3S2
null
null
2-(3-chloro-4-fluorophenyl)-5-[1-ethyl-3-methyl-5-(methylsulfanyl)-1H-pyrazol-4-yl]-3-(2-fluorophenyl)-5-sulfanylidenepentanenitrile
null
null
null
InChI=1S/C26H49NO4/c1-4-7-9-11-13-16-20-24(21-17-14-12-10-8-5-2)31-26(29)27-22-18-15-19-23-30-25(28)6-3/h6,24H,3-5,7-23H2,1-2H3,(H,27,29)
BBVDRCNKCPHWGW-UHFFFAOYSA-N
CCCCCCCCC(CCCCCCCC)OC(=O)NCCCCCOC(=O)C=C
C26H49NO4
CCCCCCCCC(CCCCCCCC)OC(=O)NCCCCCOC(=O)C=C
null
5-{[(heptadecan-9-yloxy)carbonyl]amino}pentyl prop-2-enoate
null
null
null
InChI=1S/C17H21N5O4/c1-12(16(21-25-4)14-9-18-22(2)10-14)20-26-11-13-7-5-6-8-15(13)19-17(23)24-3/h5-10H,11H2,1-4H3,(H,19,23)/b20-12+,21-16-
BBVHCPZPIPJDRS-WKMNSNIKSA-N
CO\N=C(\C(\C)=N\OCC1=C(NC(=O)OC)C=CC=C1)/C1=CN(C)N=C1
C17H21N5O4
null
null
methyl N-{2-[(3E,5E)-4-methyl-5-(1-methyl-1H-pyrazol-4-yl)-2,7-dioxa-3,6-diazaocta-3,5-dien-1-yl]phenyl}carbamate
null
null
null
InChI=1S/C6H8N3O2.C2H8N2.Pd/c7-5(6(10)11)1-4-2-8-3-9-4;3-1-2-4;/h2-3,5H,1,7H2,(H,10,11);1-4H2;/q-1;;+2/p-1/t5-;;/m1../s1
BBVHWZIWMMMAGC-ZJIMSODOSA-M
[O-]C(=O)[C@H]1CC2=CN=C[N-]2[Pd++]2([NH2]CC[NH2]2)[NH2]1
C8H15N5O2Pd
[O-]C(=O)C1CC2=CN=C[N-]2[Pd++]2([NH2]CC[NH2]2)[NH2]1
null
null
null
null
null
InChI=1S/C29H24O10/c1-5-36-27(34)25(32)19-13-38-21-9-7-15(11-17(21)23(19)30)29(3,4)16-8-10-22-18(12-16)24(31)20(14-39-22)26(33)28(35)37-6-2/h7-14H,5-6H2,1-4H3
BBVINKXRWGHRDL-UHFFFAOYSA-N
CCOC(=O)C(=O)C1=COC2=CC=C(C=C2C1=O)C(C)(C)C1=CC=C2OC=C(C(=O)C(=O)OCC)C(=O)C2=C1
C29H24O10
null
null
ethyl 2-(6-{2-[3-(2-ethoxy-2-oxoacetyl)-4-oxo-4H-chromen-6-yl]propan-2-yl}-4-oxo-4H-chromen-3-yl)-2-oxoacetate
null
null
null
InChI=1S/C14H7BrF2N2/c15-12-8-19-5-4-11(12)13(14(16)17)10-3-1-2-9(6-10)7-18/h1-6,8H
BBVJIQZJTMBQPD-UHFFFAOYSA-N
FC(F)=C(C1=CC(=CC=C1)C#N)C1=CC=NC=C1Br
C14H7BrF2N2
null
null
3-[1-(3-bromopyridin-4-yl)-2,2-difluoroethenyl]benzonitrile
null
null
null
InChI=1S/C55H33N5/c1-2-15-35(16-3-1)40-20-6-7-22-45(40)55-57-53(56-54(58-55)38-31-30-34-14-4-5-17-36(34)32-38)37-18-10-19-39(33-37)59-47-27-12-23-42-44-25-11-24-43-41-21-8-9-26-46(41)60(52(43)44)49-29-13-28-48(59)51(49)50(42)47/h1-33H
BBVKRGMWFZHOND-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC(=C1)N1C2=C3C4=C1C=CC=C4C1=CC=CC4=C1N(C1=CC=CC=C41)C3=CC=C2
C55H33N5
C1=CC=C(C=C1)C1=C(C=CC=C1)C1=NC(=NC(=N1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC(=C1)N1C2=C3C4=C1C=CC=C4C1=CC=CC4=C1N(C1=CC=CC=C41)C3=CC=C2
null
26-[3-(4-{[1,1'-biphenyl]-2-yl}-6-(naphthalen-2-yl)-1,3,5-triazin-2-yl)phenyl]-14,26-diazaheptacyclo[12.10.1.1⁶,⁹.0²,⁷.0⁸,¹³.0¹⁵,²⁰.0²¹,²⁵]hexacosa-1(24),2,4,6,8,10,12,15,17,19,21(25),22-dodecaene
null
null
null
InChI=1S/C13H16O4/c1-9-13(16-9)17-11-6-3-10(4-7-11)5-8-12(14)15-2/h3-4,6-7,9,13H,5,8H2,1-2H3
BBVKYWLXHWOAOZ-UHFFFAOYSA-N
CC1C(O1)OC2=CC=C(C=C2)CCC(=O)OC
C13H16O4
CC1C(O1)OC2=CC=C(C=C2)CCC(=O)OC
methyl 3-[4-(3-methyloxiran-2-yl)oxyphenyl]propanoate
methyl 3-{4-[(3-methyloxiran-2-yl)oxy]phenyl}propanoate
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0000159","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002341","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":1}
null
InChI=1S/C17H21N3O3/c1-3-13(2)15(16(21)20-10-9-18-12-20)19-17(22)23-11-14-7-5-4-6-8-14/h4-10,12-13,15H,3,11H2,1-2H3,(H,19,22)/t13-,15+/m0/s1
BBVLIRDDYIIYIX-DZGCQCFKSA-N
CC[C@H](C)[C@@H](NC(=O)OCC1=CC=CC=C1)C(=O)N1C=CN=C1
C17H21N3O3
CCC(C)C(NC(=O)OCC1=CC=CC=C1)C(=O)N1C=CN=C1
null
benzyl N-[(2R,3S)-1-(1H-imidazol-1-yl)-3-methyl-1-oxopentan-2-yl]carbamate
null
null
null
InChI=1S/C24H15Cl3FN3S/c25-15-9-10-16(18(27)11-15)21-13-32-24(29-21)31-22(23-17(26)7-4-8-19(23)28)12-20(30-31)14-5-2-1-3-6-14/h1-11,13,22H,12H2
BBVRHCBWZRGOLM-UHFFFAOYSA-N
FC1=CC=CC(Cl)=C1C1CC(=NN1C1=NC(=CS1)C1=C(Cl)C=C(Cl)C=C1)C1=CC=CC=C1
C24H15Cl3FN3S
null
null
2-[5-(2-chloro-6-fluorophenyl)-3-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-4-(2,4-dichlorophenyl)-1,3-thiazole
null
null
null
InChI=1S/C20H16F3N5O4S/c1-27-19(29)28(26-25-27)15-4-3-5-17(33-2)14(15)11-30-13-8-6-12(7-9-13)16-10-24-18(31-16)32-20(21,22)23/h3-10H,11H2,1-2H3
BBVSEWDOTKQPCC-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C=C1)C1=CN=C(OC(F)(F)F)O1
C20H16F3N5O4S
null
null
1-methyl-4-[3-(methylsulfanyl)-2-({4-[2-(trifluoromethoxy)-1,3-oxazol-5-yl]phenoxy}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H29NO8S2/c1-31-19-7-9-21(10-8-19)37(29,30)27-23-14-18(6-11-24(23)33-3)17-36(28)13-12-22-25(34-4)15-20(32-2)16-26(22)35-5/h6-16,27H,17H2,1-5H3/b13-12+
BBVSPOOUQIISFW-OUKQBFOZSA-N
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)CS(=O)/C=C/C3=C(C=C(C=C3OC)OC)OC)OC
C26H29NO8S2
COC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=CC(=C2)CS(=O)C=CC3=C(C=C(C=C3OC)OC)OC)OC
4-methoxy-N-[2-methoxy-5-[[(E)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylmethyl]phenyl]benzenesulfonamide
4-methoxy-N-(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfinyl]methyl}phenyl)benzene-1-sulfonamide
{"alternativeParents":["CHEMONTID:0000031","CHEMONTID:0004629","CHEMONTID:0004233","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000037","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001585","CHEMONTID:0003137","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0004150","CHEMONTID:000394...
{"ca":1,"ep":2,"il":1,"in":2,"jp":2,"us":2,"wo":2}
null
InChI=1S/C17H17NO2/c1-12-15(18-14-10-6-3-7-11-14)17(19)20-16(12)13-8-4-2-5-9-13/h2-12,15-16,18H,1H3/t12-,15+,16+/m0/s1
BBVUXXMPQUSOML-APHBMKBZSA-N
C[C@H]1[C@@H](NC2=CC=CC=C2)C(=O)O[C@H]1C1=CC=CC=C1
C17H17NO2
null
null
(3R,4S,5R)-4-methyl-5-phenyl-3-(phenylamino)oxolan-2-one
null
null
null
InChI=1S/C17H28N6O9.ClH/c1-17(2,18)14(25)31-13(12(24)20(3)4)32-16(26)22-10-30-9-21(15(22)19-23(27)28)7-11-5-6-29-8-11;/h11,13H,5-10,18H2,1-4H3;1H/b19-15+;
BBVZZTDVBCLNLQ-QTCZRQAZSA-N
Cl.CN(C)C(=O)C(OC(=O)N1COCN(CC2CCOC2)\C1=N/[N](=O)=O)OC(=O)C(C)(C)N
C17H29ClN6O9
null
null
(dimethylcarbamoyl)[(4E)-4-(nitroimino)-5-[(oxolan-3-yl)methyl]-1,3,5-oxadiazinane-3-carbonyloxy]methyl 2-amino-2-methylpropanoate hydrochloride
null
null
null
InChI=1S/C50H70N14O14/c1-26(2)16-34-46(74)58-23-41(70)56-24-42(71)59-35(17-28-11-13-30(66)14-12-28)47(75)61-33(10-6-7-15-51)45(73)57-22-40(69)54-21-39(68)55-25-43(72)60-37(19-38(52)67)48(76)62-36(49(77)64-44(27(3)65)50(78)63-34)18-29-20-53-32-9-5-4-8-31(29)32/h4-5,8-9,11-14,20,26-27,33-37,44,53,65-66H,6-7,10,15-19,21-2...
BBWBVLNTNXRVEG-PVVXVMIXSA-N
[H][C@]1(NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O
C50H70N14O14
null
null
2-[(2S,5S,8S,11S,20S,23S)-23-(4-aminobutyl)-8-[(1R)-1-hydroxyethyl]-20-[(4-hydroxyphenyl)methyl]-5-[(1H-indol-3-yl)methyl]-11-(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecaazacyclotritriacontan-2-yl]acetamide
null
null
null
InChI=1S/C30H22O3/c31-29(27(25-17-9-3-10-18-25)21-23-13-5-1-6-14-23)33-30(32)28(26-19-11-4-12-20-26)22-24-15-7-2-8-16-24/h1-22H/b27-21-,28-22-
BBWBWNHZJMAXFZ-ZDSKVHJSSA-N
O=C(OC(=O)C(=C/C1=CC=CC=C1)\C1=CC=CC=C1)C(=C/C1=CC=CC=C1)\C1=CC=CC=C1
C30H22O3
O=C(OC(=O)C(=CC1=CC=CC=C1)C1=CC=CC=C1)C(=CC1=CC=CC=C1)C1=CC=CC=C1
null
(2Z)-2,3-diphenylprop-2-enoyl (2Z)-2,3-diphenylprop-2-enoate
null
null
null
InChI=1S/C24H34ClN5O6S3/c1-29(2)15-17-5-4-10-30(17)16-6-7-18(26)21(13-16)39(34,35)28-19(24(32)36-11-12-38(3)33)14-27-23(31)20-8-9-22(25)37-20/h6-9,13,17,19,28H,4-5,10-12,14-15,26H2,1-3H3,(H,27,31)/t17-,19-,38-/m0/s1
BBWNXVWTRSWKMW-YYJUCWANSA-N
CN(C)C[C@@H]1CCCN1C1=CC(=C(N)C=C1)[S](=O)(=O)N[C@@H](CNC(=O)C1=CC=C(Cl)S1)C(=O)OCC[S@](C)=O
C24H34ClN5O6S3
CN(C)CC1CCCN1C1=CC(=C(N)C=C1)S(=O)(=O)NC(CNC(=O)C1=CC=C(Cl)S1)C(=O)OCCS(C)=O
null
2-[(S)-methanesulfinyl]ethyl (2S)-2-{2-amino-5-[(2S)-2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzenesulfonamido}-3-[(5-chlorothiophen-2-yl)formamido]propanoate
null
null
null
InChI=1S/C20H17F4N7O2/c1-3-12-8-14(21)9-17(30-19(32)29(2)27-28-30)16(12)11-33-18-10-25-31(26-18)15-6-4-13(5-7-15)20(22,23)24/h4-10H,3,11H2,1-2H3
BBWOCUREKHEFBW-UHFFFAOYSA-N
CCC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=NN(N=C1)C1=CC=C(C=C1)C(F)(F)F
C20H17F4N7O2
null
null
1-{3-ethyl-5-fluoro-2-[({2-[4-(trifluoromethyl)phenyl]-2H-1,2,3-triazol-4-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C8H15N3O5S.Na/c12-5-1-3-8-7-11(10-9-8)4-2-6-16-17(13,14)15;/h7,12H,1-6H2,(H,13,14,15);
BBWQEASUHZXJQU-UHFFFAOYSA-N
[Na].OCCCC1=CN(CCCO[S](O)(=O)=O)N=N1
C8H15N3NaO5S
null
null
{3-[4-(3-hydroxypropyl)-1H-1,2,3-triazol-1-yl]propoxy}sulfonic acid sodium
null
null
null
InChI=1S/C14H19ClGeN2O4/c15-13-3-1-12(2-4-13)14(19)17-11-16-18(5-8-20-16,6-9-21-16)7-10-22-16/h1-4H,5-11H2,(H,17,19)
BBWQFNKHXFMJNL-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)N[CH2-][Ge+4]123[O-]CC[N]1(CC[O-]2)CC[O-]3
C14H19ClGeN2O4
null
null
1-{[(4-chlorophenyl)formamido]methanuidyl}-2λ³,8λ³,9λ³-trioxa-5λ⁵-aza-1-germatricyclo[3.3.3.0¹,⁵]undecane-1,1,1,1-tetrakis(ylium)-2,8,9-triid-5-yl
null
null
null
InChI=1S/C23H37NO3/c1-6-11-16(3)12-9-8-10-13-20-17(4)24-21(18-14-15-18)19(7-2)22(20)27-23(25)26-5/h16,18H,6-15H2,1-5H3
BBWSBHKORHDNBU-UHFFFAOYSA-N
CCCC(C)CCCCCC1=C(OC(=O)OC)C(CC)=C(N=C1C)C1CC1
C23H37NO3
CCCC(C)CCCCCC1=C(OC(=O)OC)C(CC)=C(N=C1C)C1CC1
null
2-cyclopropyl-3-ethyl-6-methyl-5-(6-methylnonyl)pyridin-4-yl methyl carbonate
null
null
null
InChI=1S/C50H34/c1-6-19-44-38(12-1)17-11-18-39(44)27-24-35-30-36(25-28-49-45-20-7-2-13-40(45)33-41-14-3-8-21-46(41)49)32-37(31-35)26-29-50-47-22-9-4-15-42(47)34-43-16-5-10-23-48(43)50/h1-34H
BBWUXJVJTRBPCR-UHFFFAOYSA-N
C(=CC1=CC=CC2=C1C=CC=C2)C1=CC(C=CC2=C3C=CC=CC3=CC3=C2C=CC=C3)=CC(C=CC2=C3C=CC=CC3=CC3=C2C=CC=C3)=C1
C50H34
C(=CC1=CC=CC2=C1C=CC=C2)C1=CC(C=CC2=C3C=CC=CC3=CC3=C2C=CC=C3)=CC(C=CC2=C3C=CC=CC3=CC3=C2C=CC=C3)=C1
null
9-(2-{3-[2-(anthracen-9-yl)ethenyl]-5-[2-(naphthalen-1-yl)ethenyl]phenyl}ethenyl)anthracene
null
null
null
InChI=1S/C29H33FN4O4/c1-18-16-34(19(2)15-33(18)17-21-4-7-23(30)8-5-21)28(36)26-20(3)31-25-9-6-22(14-24(25)26)27(35)29(37)32-10-12-38-13-11-32/h4-9,14,18-19,31H,10-13,15-17H2,1-3H3/t18-,19+/m0/s1
BBWVHZWKQJEWQO-QINVSXPYSA-N
C[C@H]1CN([C@H](C)CN1CC1=CC=C(F)C=C1)C(=O)C1=C(C)NC2=CC=C(C=C12)C(=O)C(=O)N1CCOCC1
C29H33FN4O4
CC1CN(C(C)CN1CC1=CC=C(F)C=C1)C(=O)C1=C(C)NC2=CC=C(C=C12)C(=O)C(=O)N1CCOCC1
1-[3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl]-2-morpholin-4-ylethane-1,2-dione
1-{3-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-2-methyl-1H-indol-5-yl}-2-(morpholin-4-yl)ethane-1,2-dione
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0003670","CHEMONTID:0002673","CHEMONTID:0000185","CHEMONTID:0002556","CHEMONTID:0003899","CHEMONTID:0001100","CHEMONTID:0003357","CHEMONTID:0001031","CHEMONTID:0002257","CHEMONTID:0000392","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:000034...
{"us":1}
null
InChI=1S/C20H24N4O4/c1-4-6-9-23-18(14-7-10-28-11-8-14)21-12-15(19(23)26)17(25)16-13(3)22-24(5-2)20(16)27/h12,14,27H,5,7-11H2,1-3H3
BBWWLRNCOYOCQJ-UHFFFAOYSA-N
CCN1N=C(C)C(C(=O)C2=CN=C(C3CCOCC3)N(CC#CC)C2=O)=C1O
C20H24N4O4
null
null
3-(but-2-yn-1-yl)-5-(1-ethyl-5-hydroxy-3-methyl-1H-pyrazole-4-carbonyl)-2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H22BrClF2N2O5/c1-6-28-19(29)15(17(18(23)27-28)33-21(30)31-5)14-12-8-11(24)7-10(2)16(12)22(3,4)9-13(14)32-20(25)26/h7-8,20H,6,9H2,1-5H3
BBWZBVPESJYTLZ-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC)=C(C1=O)C1=C(CC(C)(C)C2=C(C)C=C(Cl)C=C12)OC(F)F
C22H22BrClF2N2O5
null
null
3-bromo-5-[7-chloro-2-(difluoromethoxy)-4,4,5-trimethyl-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C13H15ClN4/c14-10-2-3-11-12(8-10)16-9-17-13(11)18-6-1-4-15-5-7-18/h2-3,8-9,15H,1,4-7H2
BBXBBRYRNZIGKE-UHFFFAOYSA-N
C1CNCCN(C1)C2=NC=NC3=C2C=CC(=C3)Cl
C13H15ClN4
C1CNCCN(C1)C2=NC=NC3=C2C=CC(=C3)Cl
7-chloro-4-(1,4-diazepan-1-yl)quinazoline
7-chloro-4-(1,4-diazepan-1-yl)quinazoline
null
null
null
InChI=1S/C20H23NO4/c1-13-9-14(12-21-19(24)25-20(2,3)4)11-17(10-13)15-5-7-16(8-6-15)18(22)23/h5-11H,12H2,1-4H3,(H,21,24)(H,22,23)
BBXGNEFVIFMXTJ-UHFFFAOYSA-N
CC1=CC(=CC(CNC(=O)OC(C)(C)C)=C1)C1=CC=C(C=C1)C(O)=O
C20H23NO4
null
null
3'-({[(tert-butoxy)carbonyl]amino}methyl)-5'-methyl-[1,1'-biphenyl]-4-carboxylic acid
null
null
null
InChI=1S/C22H22N6O3S/c1-14-21(15-8-10-16(30-3)11-9-15)23-12-20(24-14)31-13-17-18(6-5-7-19(17)32-4)28-22(29)27(2)25-26-28/h5-12H,13H2,1-4H3
BBXHAEFLHFRUQZ-UHFFFAOYSA-N
COC1=CC=C(C=C1)C1=C(C)N=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=N1
C22H22N6O3S
null
null
1-[2-({[5-(4-methoxyphenyl)-6-methylpyrazin-2-yl]oxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H46FN5O6/c1-24-21-42(25(2)23-43)34(44)31-20-30(39-35(45)38-28-11-6-5-7-12-28)17-18-32(31)48-26(3)10-8-9-19-47-33(24)22-41(4)36(46)40-29-15-13-27(37)14-16-29/h5-7,11-18,20,24-26,33,43H,8-10,19,21-23H2,1-4H3,(H,40,46)(H2,38,39,45)/t24-,25-,26-,33-/m0/s1
BBXPKJIBDBGFBT-GHTOCUPCSA-N
C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F
C36H46FN5O6
CC1CCCCOC(C(CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F
3-(4-fluorophenyl)-1-[[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(phenylcarbamoylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methylurea
3-(4-fluorophenyl)-1-{[(2S,8R,9S)-11-[(2S)-1-hydroxypropan-2-yl]-2,9-dimethyl-12-oxo-14-[(phenylcarbamoyl)amino]-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-8-yl]methyl}-1-methylurea
null
null
null
InChI=1S/C32H30F2N4O4/c1-40-30-28-26(17-23(18-35)37-30)42-32(22-9-7-21(8-10-22)29(33)34)27(20-5-3-2-4-6-20)24(25(19-36)31(28,32)39)11-12-38-13-15-41-16-14-38/h2-10,17,24-25,27,29,39H,11-16H2,1H3/t24-,25-,27+,31+,32-/m0/s1
BBXWEFFZBAPVRM-AOQDFZJUSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](CCN4CCOCC4)[C@H](C#N)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C(F)F)=CC(=N1)C#N
C32H30F2N4O4
null
null
(2R,3R,4R,5S,6R)-6-[4-(difluoromethyl)phenyl]-2-hydroxy-12-methoxy-4-[2-(morpholin-4-yl)ethyl]-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-3,10-dicarbonitrile
null
null
null
InChI=1S/C46H85N15O13S/c1-25(2)21-32(43(71)57-30(12-7-9-18-48)41(69)61-34(45(73)74)22-26(3)4)60-42(70)31(16-20-75-5)58-40(68)29(13-10-19-53-46(51)52)55-36(63)24-54-39(67)28(11-6-8-17-47)56-44(72)33(23-35(50)62)59-38(66)27(49)14-15-37(64)65/h25-34H,6-24,47-49H2,1-5H3,(H2,50,62)(H,54,67)(H,55,63)(H,56,72)(H,57,71)(H,58,6...
BBXYLTUFCUGJNB-LGYYRGKSSA-N
CSCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(O)=O
C46H85N15O13S
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-carbamoylpropanamido]hexanamido]acetamido}-5-carbamimidamidopentanamido]-4-(methylsulfanyl)butanamido]-4-methylpentanamido]hexanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C21H24BFO6S/c1-19(2)15-11-13(22-28-20(3,4)21(5,6)29-22)7-9-17(15)26-18-10-8-14(12-16(18)19)27-30(23,24)25/h7-12H,1-6H3
BBYABFNAXJHNNR-UHFFFAOYSA-N
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC4=C(C3(C)C)C=C(C=C4)OS(=O)(=O)F
C21H24BFO6S
B1(OC(C(O1)(C)C)(C)C)C2=CC3=C(C=C2)OC4=C(C3(C)C)C=C(C=C4)OS(=O)(=O)F
2-(7-fluorosulfonyloxy-9,9-dimethylxanthen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
9,9-dimethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9H-xanthen-2-yl sulfurofluoridate
null
null
null
InChI=1S/C21H23ClN4O6S2/c1-4-33(27)18(19-23-20(30-2)25-21(24-19)31-3)15-11-8-12-16(17(15)26-34(28,29)13-22)32-14-9-6-5-7-10-14/h5-12,18,26H,4,13H2,1-3H3
BBYDERBPODYOAA-UHFFFAOYSA-N
CC[S](=O)C(C1=NC(OC)=NC(OC)=N1)C1=C(N[S](=O)(=O)CCl)C(OC2=CC=CC=C2)=CC=C1
C21H23ClN4O6S2
null
null
1-chloro-N-{2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)(ethanesulfinyl)methyl]-6-phenoxyphenyl}methanesulfonamide
null
null
null
InChI=1S/C13H17N3O3/c1-15(12-4-2-3-9-14-13(12)17)10-5-7-11(8-6-10)16(18)19/h5-8,12H,2-4,9H2,1H3,(H,14,17)
BBYFXRPVJPPLEU-UHFFFAOYSA-N
CN(C1CCCCNC1=O)C2=CC=C(C=C2)[N+](=O)[O-]
C13H17N3O3
CN(C1CCCCNC1=O)C2=CC=C(C=C2)[N+](=O)[O-]
3-(N-methyl-4-nitroanilino)azepan-2-one
3-[methyl(4-nitrophenyl)amino]azepan-2-one
null
null
null
InChI=1S/C22H38N8O8/c1-11(31)17(21(36)30-18(12(2)32)22(37)38)29-20(35)15(5-3-4-6-23)28-16(33)9-26-19(34)14(24)7-13-8-25-10-27-13/h8,10-12,14-15,17-18,31-32H,3-7,9,23-24H2,1-2H3,(H,25,27)(H,26,34)(H,28,33)(H,29,35)(H,30,36)(H,37,38)/t11-,12-,14+,15+,17+,18+/m1/s1
BBYJGRCKBNQNPI-OAERBWRTSA-N
C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(O)=O
C22H38N8O8
null
null
(2S,3R)-2-[(2S,3R)-2-[(2S)-6-amino-2-{2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]acetamido}hexanamido]-3-hydroxybutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C31H45N3O13S/c1-30(2,3)47-28(39)27-17(10-12-21(35)43-5)18(14-23(37)45-7)25(33-27)19(16-32-48(9,41)42)26-20(11-13-22(36)44-6)31(4,29(40)34-26)15-24(38)46-8/h20,32-33H,10-16H2,1-9H3,(H,34,40)/b26-19-/t20-,31+/m1/s1
BBYLMHRZRYVGEH-FFWXNFPBSA-N
COC(=O)CC[C@@H]1\C(NC(=O)[C@@]1(C)CC(=O)OC)=C(/CN[S](C)(=O)=O)C1=C(CC(=O)OC)C(CCC(=O)OC)=C(N1)C(=O)OC(C)(C)C
C31H45N3O13S
COC(=O)CCC1C(NC(=O)C1(C)CC(=O)OC)=C(CNS(C)(=O)=O)C1=C(CC(=O)OC)C(CCC(=O)OC)=C(N1)C(=O)OC(C)(C)C
null
tert-butyl 5-{2-methanesulfonamido-1-[(2Z,3S,4S)-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-4-methyl-5-oxopyrrolidin-2-ylidene]ethyl}-4-(2-methoxy-2-oxoethyl)-3-(3-methoxy-3-oxopropyl)-1H-pyrrole-2-carboxylate
null
null
null
InChI=1S/C39H68N10O15/c1-19(2)15-23(41)34(58)42-17-29(51)43-21(5)32(56)45-25(11-13-31(54)55)36(60)48-27(16-20(3)4)37(61)49-28(18-50)38(62)46-24(10-12-30(52)53)35(59)44-22(6)33(57)47-26(39(63)64)9-7-8-14-40/h19-28,50H,7-18,40-41H2,1-6H3,(H,42,58)(H,43,51)(H,44,59)(H,45,56)(H,46,62)(H,47,57)(H,48,60)(H,49,61)(H,52,53)(H,...
BBYQSAHUWDWGAB-VXBMVYAYSA-N
CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C39H68N10O15
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-4-methylpentanamido]acetamido}propanamido]-4-carboxybutanamido]-4-methylpentanamido]-3-hydroxypropanamido]-4-carboxybutanamido]propanamido]hexanoic acid
null
null
null
InChI=1S/C22H18F3OS.BF4/c1-16(21(26)17-12-14-18(15-13-17)22(23,24)25)27(19-8-4-2-5-9-19)20-10-6-3-7-11-20;2-1(3,4)5/h2-16H,1H3;/q+1;-1
BBYRKOFOVNMQJM-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].CC([S+](C1=CC=CC=C1)C1=CC=CC=C1)C(=O)C1=CC=C(C=C1)C(F)(F)F
C22H18BF7OS
null
null
[tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide; {1-oxo-1-[4-(trifluoromethyl)phenyl]propan-2-yl}diphenylsulfanium
null
null
null
InChI=1S/C26H22F3N5O3/c1-34-12-11-21(33-34)19-13-17(7-9-20(19)26(27,28)29)25(37)32-22-10-8-18(14-30-23(36)15-35)31-24(22)16-5-3-2-4-6-16/h2-13,35H,14-15H2,1H3,(H,30,36)(H,32,37)
BBYUORGSCDZPKO-UHFFFAOYSA-N
CN1C=CC(=N1)C2=C(C=CC(=C2)C(=O)NC3=C(N=C(C=C3)CNC(=O)CO)C4=CC=CC=C4)C(F)(F)F
C26H22F3N5O3
CN1C=CC(=N1)C2=C(C=CC(=C2)C(=O)NC3=C(N=C(C=C3)CNC(=O)CO)C4=CC=CC=C4)C(F)(F)F
N-[6-[[(2-hydroxyacetyl)amino]methyl]-2-phenylpyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
N-{6-[(2-hydroxyacetamido)methyl]-2-phenylpyridin-3-yl}-3-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamide
null
{"wo":1}
null
InChI=1S/C12H27O3P.C12H27P.4CO.Mo/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3;1-4-7-10-13(11-8-5-2)12-9-6-3;4*1-2;/h4-12H2,1-3H3;4-12H2,1-3H3;;;;;
BBYVNDOLXHIMSM-UHFFFAOYSA-N
CCCCO[P](OCCCC)(OCCCC)[Mo](C#[O])(C#[O])(C#[O])(C#[O])[P](CCCC)(CCCC)CCCC |(,9.88,;1.33,9.11,;2.67,9.88,;4,9.11,;5.34,9.88,;6.67,9.11,;8.01,9.88,;9.34,9.11,;10.67,9.88,;12.01,9.11,;13.34,9.88,;6.67,10.66,;5.34,11.43,;4,10.66,;2.67,11.43,;1.33,10.66,;6.67,3.08,;3.59,3.08,;2.05,3.08,;8.85,.9,;10.18,1.67,;6.67,,;5.13,,;4,...
C28H54MoO7P2
null
null
null
null
null
null
InChI=1S/C77H110N11O16PS/c1-46(2)42-58(72(94)87-40-26-37-62(87)71(93)83-64(47(3)4)73(95)86-39-25-35-60(86)63(54-30-20-16-21-31-54)55-32-22-17-23-33-55)81-69(91)59(45-102-105(97,98)101-44-53-28-18-15-19-29-53)82-70(92)61-36-27-41-88(61)74(96)65(51(8)103-76(10,11)12)84-68(90)57(80-52(9)89)34-24-38-79-75(78)85-106(99,100)...
BBYXPHVTAYIFCY-KNQUMZTDSA-N
CC(C)C[C@H](NC(=O)[C@H](CO[P](O)(=O)OCC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N[S](=O)(=O)C1=C(C)C(C)=C2OC(C)(C)CC2=C1C)NC(C)=O)[C@@H](C)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(C)C)C(=O)N1CCC[C@H]1C(C1=CC=CC=C1)C1=CC=CC=C1
C77H110N11O16PS
null
null
(benzyloxy)[(2S)-2-{[(2S)-1-[(2S,3R)-3-(tert-butoxy)-2-[(2S)-2-acetamido-5-{N'-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanamido]butanoyl]pyrrolidin-2-yl]formamido}-2-{[(2S)-1-[(2S)-2-{[(2R)-1-[(2S)-2-(diphenylmethyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}pyrrolidin...
null
null
null
InChI=1S/C22H25N7O3S/c1-14-8-15(2)29(25-14)9-18(30)27-10-22(11-27)12-28(13-22)21-24-19(26-33-21)20(31)32-16(3)17-6-4-5-7-23-17/h4-8,16H,9-13H2,1-3H3
BBYYEADGGUIZMY-UHFFFAOYSA-N
CC(OC(=O)C1=NSC(=N1)N1CC2(CN(C2)C(=O)CN2N=C(C)C=C2C)C1)C1=CC=CC=N1
C22H25N7O3S
null
null
1-(pyridin-2-yl)ethyl 5-{6-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2,6-diazaspiro[3.3]heptan-2-yl}-1,2,4-thiadiazole-3-carboxylate
null
null
null
InChI=1S/C20H13BrClN3OS/c21-15-12-13(6-7-18(15)25-10-3-9-23-25)14-4-1-2-5-17(14)24-20(26)19-16(22)8-11-27-19/h1-12H,(H,24,26)
BBZGBQHHCQKFDU-UHFFFAOYSA-N
ClC1=C(SC=C1)C(=O)NC1=C(C=CC=C1)C1=CC(Br)=C(C=C1)N1C=CC=N1
C20H13BrClN3OS
null
null
N-[3'-bromo-4'-(1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]-3-chlorothiophene-2-carboxamide
null
null
null
InChI=1S/C29H40ClNOS2/c1-8-9-13-25(18-21(2)3)34-28(16-17-33-27-19-22(4)14-15-26(27)30)31-23-11-10-12-24(20-23)32-29(5,6)7/h10-12,14-17,19-21,25H,8-9,13,18H2,1-7H3/b17-16+,31-28?
BBZHQINLUVGGCN-ANUVOCTFSA-N
CCCCC(CC(C)C)SC(\C=C\SC1=C(Cl)C=CC(C)=C1)=NC1=CC(OC(C)(C)C)=CC=C1
C29H40ClNOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-3-[(2-chloro-5-methylphenyl)sulfanyl]-1-[(2-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C28H54O4/c1-9-13-15-23(11-3)17-25(27(29)31-19-21(5)6)26(28(30)32-20-22(7)8)18-24(12-4)16-14-10-2/h21-26H,9-20H2,1-8H3
BBZIKFNCISSWHA-UHFFFAOYSA-N
CCCCC(CC)CC(C(CC(CC)CCCC)C(=O)OCC(C)C)C(=O)OCC(C)C
C28H54O4
null
null
1,4-bis(2-methylpropyl) 2,3-bis(2-ethylhexyl)butanedioate
null
null
null
InChI=1S/C20H13F2N3O2/c1-2-8-27-19(26)10-15(13-6-7-25-14(9-13)11-23)16(12-24)20-17(21)4-3-5-18(20)22/h1,3-7,9,15-16H,8,10H2/t15-,16-/m1/s1
BBZSSKVIXNNKDS-MNSHXRSISA-N
FC1=CC=CC(F)=C1[C@H](C#N)[C@H](CC(=O)OCC#C)C1=CC=NC(=C1)C#N
C20H13F2N3O2
null
null
prop-2-yn-1-yl (3S,4R)-4-cyano-3-(2-cyanopyridin-4-yl)-4-(2,6-difluorophenyl)butanoate
null
null
null
InChI=1S/C24H28N4O8/c1-5-36-17-11-15(10-16(12-17)34-3)18-13-27(2)22(30)24(18,14-25-23(31)35-4)21(29)26-19-8-6-7-9-20(19)28(32)33/h6-12,18H,5,13-14H2,1-4H3,(H,25,31)(H,26,29)
BBZUXFJTYIEYPR-UHFFFAOYSA-N
CCOC1=CC(OC)=CC(=C1)C1CN(C)C(=O)C1(CNC(=O)OC)C(=O)NC1=C(C=CC=C1)[N](=O)=O
C24H28N4O8
null
null
methyl N-{[4-(3-ethoxy-5-methoxyphenyl)-1-methyl-3-[(2-nitrophenyl)carbamoyl]-2-oxopyrrolidin-3-yl]methyl}carbamate
null
null
null
InChI=1S/C17H12BrClF3N3OS/c18-11-9-24-16(25-10-11)27-14-5-3-4-12(19)15(14)13(8-23)26-7-2-1-6-17(20,21)22/h1,3-6,9-10,13H,2,7H2
BBZVYHSLZLCKID-UHFFFAOYSA-N
FC(F)(F)C=CCCOC(C#N)C1=C(SC2=NC=C(Br)C=N2)C=CC=C1Cl
C17H12BrClF3N3OS
null
null
2-{2-[(5-bromopyrimidin-2-yl)sulfanyl]-6-chlorophenyl}-2-[(5,5,5-trifluoropent-3-en-1-yl)oxy]acetonitrile
null
null
null
InChI=1S/C19H21ClF3N3O3S/c1-4-25-17(27)19(20,30(28,29)8-7-18(21,22)23)12(2)16-10-14-9-13(11-24)5-6-15(14)26(16)3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,25,27)
BBZXTTINMZGAFV-UHFFFAOYSA-N
CCNC(=O)C(Cl)(C(C)C1=CC2=CC(=CC=C2N1C)C#N)[S](=O)(=O)CCC(F)(F)F
C19H21ClF3N3O3S
null
null
2-chloro-3-(5-cyano-1-methyl-1H-indol-2-yl)-N-ethyl-2-(3,3,3-trifluoropropanesulfonyl)butanamide
null
null
null
InChI=1S/C16H6F8N6O/c17-13(18)7-4-26-14(27-5-7)31-10-2-1-9(15(19,20)21)11(16(22,23)24)12(10)30-6-8(3-25)28-29-30/h1-2,4-6,13H
BBZYHRNSHBPBBZ-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=CC=C(C(=C2N2C=C(N=N2)C#N)C(F)(F)F)C(F)(F)F)N=C1
C16H6F8N6O
null
null
1-(6-{[5-(difluoromethyl)pyrimidin-2-yl]oxy}-2,3-bis(trifluoromethyl)phenyl)-1H-1,2,3-triazole-4-carbonitrile
null
null
null
InChI=1S/C29H32N6O6/c1-19-14-21(41-18-24-31-12-13-32-24)5-6-22(19)29(9-3-10-29)28(39)34(16-20-4-2-11-30-15-20)23(27(38)33-40)17-35-25(36)7-8-26(35)37/h2,4-6,11-15,23,40H,3,7-10,16-18H2,1H3,(H,31,32)(H,33,38)/t23-/m1/s1
BBZYJLJFBFLXIL-HSZRJFAPSA-N
CC1=C(C=CC(OCC2=NC=CN2)=C1)C1(CCC1)C(=O)N(CC1=CN=CC=C1)[C@H](CN1C(=O)CCC1=O)C(=O)NO
C29H32N6O6
null
null
(2R)-3-(2,5-dioxopyrrolidin-1-yl)-N-hydroxy-2-[1-(1-{4-[(1H-imidazol-2-yl)methoxy]-2-methylphenyl}cyclobutyl)-N-[(pyridin-3-yl)methyl]formamido]propanamide
null
null
null
InChI=1S/C19H20BrF3N4O3/c1-4-30-16(29)18(7-8-18)25-15(28)17(2,3)27-10-11(19(21,22)23)13(26-27)14-12(20)6-5-9-24-14/h5-6,9-10H,4,7-8H2,1-3H3,(H,25,28)
BBZZVLVLRRLIQR-UHFFFAOYSA-N
CCOC(=O)C1(CC1)NC(=O)C(C)(C)N1C=C(C(=N1)C1=C(Br)C=CC=N1)C(F)(F)F
C19H20BrF3N4O3
null
null
ethyl 1-{2-[3-(3-bromopyridin-2-yl)-4-(trifluoromethyl)-1H-pyrazol-1-yl]-2-methylpropanamido}cyclopropane-1-carboxylate
null
null
null
InChI=1S/C11H6F3N7O/c12-11(13,14)10-18-9(21-22-10)8-2-6(16-4-17-8)7-1-5(3-15)19-20-7/h2,4,7,20H,1H2
BCAHBGLIOWQMOO-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NC=NC(=C1)C1CC(=NN1)C#N
C11H6F3N7O
null
null
5-{6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyrimidin-4-yl}-4,5-dihydro-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C8H8N2O3/c9-7-4-2-1-3-6(7)8(11)5-10(12)13/h1-4H,5,9H2/i5D2/hD
BCAHFOPUWFFFOA-WETBIWGRSA-N
[2H]NC1=C(C=CC=C1)C(=O)C([2H])([2H])[N](=O)=O
C8H8N2O3
[2H]NC1=C(C=CC=C1)C(=O)C([2H])([2H])N(=O)=O
null
1-{2-[(²H)amino]phenyl}-2-nitro(²H₂)ethan-1-one
null
null
null
InChI=1S/C24H29NO4/c1-17-21-10-7-19(27)15-23(21)29-24(22(17)16-26)18-5-8-20(9-6-18)28-14-13-25-11-3-2-4-12-25/h5-10,15,24,26-27H,2-4,11-14,16H2,1H3
BCAHYKSCCYDNLZ-UHFFFAOYSA-N
CC1=C(CO)C(OC2=CC(O)=CC=C12)C1=CC=C(OCCN2CCCCC2)C=C1
C24H29NO4
CC1=C(C(OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OCCN4CCCCC4)CO
3-(hydroxymethyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
3-(hydroxymethyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003637","CHEMONTID:0003410","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0004646","CHEMONTID:0000195","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["7-hydroxyflavono...
{"jp":1,"wo":1,"ep":2,"ca":1,"us":1}
null
InChI=1S/C20H15Cl2F4N3O/c1-10-17(18-14(24)8-12(9-15(18)25)30-5-3-4-21)20(29(2)28-10)27-19-13(22)6-11(23)7-16(19)26/h3-4,6-9,27H,5H2,1-2H3
BCAMMPQXENNAJE-UHFFFAOYSA-N
CN1N=C(C)C(=C1NC1=C(Cl)C=C(F)C=C1F)C1=C(F)C=C(OCC=CCl)C=C1F
C20H15Cl2F4N3O
null
null
N-(2-chloro-4,6-difluorophenyl)-4-{4-[(3-chloroprop-2-en-1-yl)oxy]-2,6-difluorophenyl}-1,3-dimethyl-1H-pyrazol-5-amine
null
null
null
InChI=1S/2C12H20P.C4H8O.C4H10O.2BH4.Ce.K/c2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-2-4-5-3-1;1-3-5-4-2;;;;/h2*7-8H,1-6H3;1-4H2;3-4H2,1-2H3;2*1H4;;/q2*-1;;;2*-1;+3;+1
BCANFDNYYOKKAU-UHFFFAOYSA-N
[C]12(=[CH]3[Ce+3]11456789%10%11%12%13%14%15[C](C(C)(C)C)(=[CH]31)[P-]24)C(C)(C)C.[C]51(C(C)(C)C)=[CH]6[CH]7=[C]8(C(C)(C)C)[P-]91.[H-]%10[B+3]([H-]%11)([H-]%12)[H-].[H-]%13[B+3]([H-]%14)([H-]%15)[H-].[O]1(CCCC1)[K+][O](CC)CC
C32H66B2CeKO2P2
null
null
null
null
null
null
InChI=1S/C12H21NO/c1-4-7-8-9-10-11-12(14)13(5-2)6-3/h4-9H2,1-3H3
BCAPPEJQXFZNNL-UHFFFAOYSA-N
CCCCCC#CC(=O)N(CC)CC
C12H21NO
CCCCCC#CC(=O)N(CC)CC
N,N-diethyloct-2-ynamide
N,N-diethyloct-2-ynamide
null
null
null
InChI=1S/C22H22N6O2S/c1-13-9-16(20-14(2)31-12-24-20)10-23-21(13)30-11-18-17(15-7-8-15)5-4-6-19(18)28-22(29)27(3)25-26-28/h4-6,9-10,12,15H,7-8,11H2,1-3H3
BCASJKHQUQIOIF-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=N2)C2=C(C)SC=N2)C(=CC=C1)C1CC1
C22H22N6O2S
null
null
1-[3-cyclopropyl-2-({[3-methyl-5-(5-methyl-1,3-thiazol-4-yl)pyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H21FN4.Cu/c11-10-8-14-6-4-12-2-1-3-13-5-7-15-9-10;/h10,12-13H,1-9H2;/q-2;+2
BCAUZRZSZJMWBL-UHFFFAOYSA-N
FC1C[N-]2CC[NH]3CCC[NH]4CC[N-](C1)[Cu++]234
C10H21CuFN4
null
null
null
null
null
null
InChI=1S/C33H41N5O5/c1-3-4-5-6-16-37-17-19-38(20-18-37)33(30(39)35-32(41)36-31(33)40)14-13-24-9-11-25(12-10-24)23-43-29-22-26(42-2)21-28-27(29)8-7-15-34-28/h7-12,15,21-22H,3-6,13-14,16-20,23H2,1-2H3,(H2,35,36,39,40,41)
BCAWAONJKAKLOW-UHFFFAOYSA-N
CCCCCCN1CCN(CC1)C1(CCC2=CC=C(COC3=CC(OC)=CC4=C3C=CC=N4)C=C2)C(=O)NC(=O)NC1=O
C33H41N5O5
null
null
5-(4-hexylpiperazin-1-yl)-5-[2-(4-{[(7-methoxyquinolin-5-yl)oxy]methyl}phenyl)ethyl]-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C18H16NO2PS2/c20-24(21,18-14-8-3-9-15-18)19-22(23,16-10-4-1-5-11-16)17-12-6-2-7-13-17/h1-15H,(H,19,23)
BCAWFROAOCLZMP-UHFFFAOYSA-N
O=[S](=O)(N[P](=S)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C18H16NO2PS2
C1=CC=C(C=C1)P(=S)(C2=CC=CC=C2)NS(=O)(=O)C3=CC=CC=C3
N-diphenylphosphinothioylbenzenesulfonamide
N-[diphenyl(sulfanylidene)-λ⁵-phosphanyl]benzenesulfonamide
null
null
null
InChI=1S/C45H69NO12S/c1-11-13-26(4)41-29(7)18-19-44(58-41)23-34-21-33(57-44)17-16-28(6)40(56-37-22-36(52-10)38(31(9)54-37)46-59(50,51)25(2)3)27(5)14-12-15-32-24-53-42-39(47)30(8)20-35(43(48)55-34)45(32,42)49/h12,14-16,18-20,25-27,29,31,33-42,46-47,49H,11,13,17,21-24H2,1-10H3/b14-12+,28-16+,32-15+/t26?,27-,29-,31-,33+,3...
BCAXFCUNAZMHOH-XGWAYHSPSA-N
[H][C@@]12OC\C3=C/C=C/[C@H](C)[C@H](O[C@H]4C[C@H](OC)[C@@H](N[S](=O)(=O)C(C)C)[C@H](C)O4)\C(C)=C\C[C@]4([H])C[C@@]([H])(C[C@@]5(O[C@H](C(C)CCC)[C@@H](C)C=C5)O4)OC(=O)[C@]([H])(C=C(C)[C@H]1O)[C@@]23O
C45H69NO12S
null
null
N-[(2S,3S,4S,6R)-6-[(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-21',24'-dihydroxy-5,11',13',22'-tetramethyl-6-(pentan-2-yl)-5,6-dihydro-3',7',19'-trioxaspiro[pyran-2,6'-tetracyclo[15.6.1.1⁴,⁸.0²⁰,²⁴]pentacosane]-10',14',16',22'-tetraen-2'-oneoxy]-4-methoxy-2-methyloxan-3-yl]propane-2-sulfonamide
null
null
null
InChI=1S/C29H34F17N3O8S/c1-4-18(50)55-15-21(6-3,16-56-19(51)5-2)17-57-20(52)7-9-48-11-13-49(14-12-48)10-8-47-58(53,54)29(45,46)27(40,41)25(36,37)23(32,33)22(30,31)24(34,35)26(38,39)28(42,43)44/h4-5,47H,1-2,6-17H2,3H3
BCBCKSLHTPVYGU-UHFFFAOYSA-N
CCC(COC(=O)CCN1CCN(CCN[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1)(COC(=O)C=C)COC(=O)C=C
C29H34F17N3O8S
null
null
2-{[(3-{4-[2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctanesulfonamido)ethyl]piperazin-1-yl}propanoyl)oxy]methyl}-2-[(prop-2-enoyloxy)methyl]butyl prop-2-enoate
null
null
null
InChI=1S/C66H65F/c67-65-61-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-58-62-66-63-59-57-60-64-66/h1-65H
BCBHIGOUGPBWAC-UHFFFAOYSA-N
FC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC=CC1=CC=CC=C1
C66H65F
null
null
(60-fluorohexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontaen-1-yl)benzene
null
null
null
InChI=1S/C24H26O3S/c1-5-15-12-13(2)20(16-6-8-17(27-4)9-7-16)14(3)21(15)22-23(25)18-10-11-19(28-18)24(22)26/h6-9,12,18-19,25H,5,10-11H2,1-4H3
BCBPUEPDRRGMOQ-UHFFFAOYSA-N
CCC1=C(C(C)=C(C(C)=C1)C1=CC=C(OC)C=C1)C1=C(O)C2CCC(S2)C1=O
C24H26O3S
null
null
3-{4-ethyl-4'-methoxy-2,6-dimethyl-[1,1'-biphenyl]-3-yl}-4-hydroxy-8-thiabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C23H23BrF2N4O4/c1-12-13(2)34-21(31)23(12,3)14-8-9-19(17(24)10-14)33-11-16-15(20(25)26)6-5-7-18(16)30-22(32)29(4)27-28-30/h5-10,12-13,20H,11H2,1-4H3
BCBWHGPBBZPGPS-UHFFFAOYSA-N
CC1OC(=O)C(C)(C1C)C1=CC(Br)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C23H23BrF2N4O4
null
null
1-(2-{[2-bromo-4-(3,4,5-trimethyl-2-oxooxolan-3-yl)phenoxy]methyl}-3-(difluoromethyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C42H69N11O19/c1-20(2)16-26(42(71)72)50-35(64)23(9-12-31(57)58)47-39(68)28(19-55)52-36(65)24(10-13-32(59)60)48-38(67)27(18-54)51-34(63)22(6-3-4-14-43)46-37(66)25(17-33(61)62)49-40(69)29-7-5-15-53(29)41(70)21(44)8-11-30(45)56/h20-29,54-55H,3-19,43-44H2,1-2H3,(H2,45,56)(H,46,66)(H,47,68)(H,48,67)(H,49,69)(H,50,64...
BCCJDPUEQGJQDY-NVRHUXBUSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCC(N)=O)C(O)=O
C42H69N11O19
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-{[(2S)-1-[(2S)-2-amino-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]hexanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C23H26N2O6S/c1-3-4-17-20(8-6-16(13(2)26)21(17)28)31-10-9-15(27)12-32-23-24-18-7-5-14(22(29)30)11-19(18)25-23/h5-8,11,15,27-28H,3-4,9-10,12H2,1-2H3,(H,24,25)(H,29,30)
BCCJWGBENHQTRU-UHFFFAOYSA-N
CCCC1=C(OCCC(O)CSC2=NC3=CC=C(C=C3N2)C(O)=O)C=CC(C(C)=O)=C1O
C23H26N2O6S
null
null
2-{[4-(4-acetyl-3-hydroxy-2-propylphenoxy)-2-hydroxybutyl]sulfanyl}-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C22H21F6IN2O2/c1-3-30(4-2)9-10-31-17-12-13(29)11-16(22(26,27)28)18(17)20(33,19(31)32)14-7-5-6-8-15(14)21(23,24)25/h5-8,11-12,33H,3-4,9-10H2,1-2H3
BCCNZVJPLVGTCR-UHFFFAOYSA-N
CCN(CC)CCN1C2=CC(=CC(=C2C(C1=O)(C3=CC=CC=C3C(F)(F)F)O)C(F)(F)F)I
C22H21F6IN2O2
CCN(CC)CCN1C2=CC(=CC(=C2C(C1=O)(C3=CC=CC=C3C(F)(F)F)O)C(F)(F)F)I
1-[2-(diethylamino)ethyl]-3-hydroxy-6-iodo-4-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]indol-2-one
1-[2-(diethylamino)ethyl]-3-hydroxy-6-iodo-4-(trifluoromethyl)-3-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1H-indol-2-one
null
{"ca":1,"de":1,"ep":1,"us":1,"wo":1}
null
InChI=1S/C27H35N5O2/c1-6-18(3)22-13-20(14-23(15-22)19(4)7-2)16-28-34-17-25-24(21-11-12-21)9-8-10-26(25)32-27(33)31(5)29-30-32/h8-10,13-16,18-19,21H,6-7,11-12,17H2,1-5H3
BCCPUAKBKQSJQR-UHFFFAOYSA-N
CCC(C)C1=CC(=CC(C=NOCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)=C1)C(C)CC
C27H35N5O2
null
null
1-(2-{[({[3,5-bis(butan-2-yl)phenyl]methylidene}amino)oxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C32H44N2O5/c1-3-24-5-4-6-30(35)19(2)32(37)29-17-27-25(28(29)18-31(36)39-24)12-9-21-15-23(16-26(21)27)34-38-14-13-20-7-10-22(33)11-8-20/h7-8,10-11,17,19,21,24-28,30,35H,3-6,9,12-16,18,33H2,1-2H3/b34-23-/t19-,21-,24+,25-,26-,27-,28+,30+/m1/s1
BCCQCPINJMQKKO-IOPQJEGASA-N
[H][C@@]12C\C(C[C@@]1([H])[C@]1([H])C=C3C(=O)[C@H](C)[C@@H](O)CCC[C@H](CC)OC(=O)C[C@@]3([H])[C@]1([H])CC2)=N\OCCC1=CC=C(N)C=C1
C32H44N2O5
null
null
(2Z,3aR,5aR,5bS,9S,13S,14R,16aS,16bR)-2-{[2-(4-aminophenyl)ethoxy]imino}-9-ethyl-13-hydroxy-14-methyl-1H,2H,3H,3aH,4H,5H,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione
null
null
null
InChI=1S/C22H23FN6O2/c1-5-15-9-10-16(18(23)11-15)21-24-20(12-27(21)3)31-13-17-14(2)7-6-8-19(17)29-22(30)28(4)25-26-29/h6-12H,5,13H2,1-4H3
BCCQWKWNDOSCFE-UHFFFAOYSA-N
CCC1=CC(F)=C(C=C1)C1=NC(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=CN1C
C22H23FN6O2
null
null
1-[2-({[2-(4-ethyl-2-fluorophenyl)-1-methyl-1H-imidazol-4-yl]oxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C39H63N9O13S/c1-19(2)12-24(33(55)41-15-30(52)53)43-37(59)28(17-50)46-32(54)21(5)42-36(58)27(16-49)47-35(57)26(14-23-10-8-7-9-11-23)45-34(56)25(13-20(3)4)44-38(60)29(18-62)48-39(61)31(40)22(6)51/h7-11,19-22,24-29,31,49-51,62H,12-18,40H2,1-6H3,(H,41,55)(H,42,58)(H,43,59)(H,44,60)(H,45,56)(H,46,54)(H,47,57)(H,48,...
BCCVKQBNKUMWLI-JHDWWCKTSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)NCC(O)=O
C39H63N9O13S
null
null
2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-3-sulfanylpropanamido]-4-methylpentanamido]-3-phenylpropanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetic acid
null
null
null
InChI=1S/C23H30N6O2/c1-5-29(6-2)23-27-21(24-15-17-7-11-19(30-3)12-8-17)26-22(28-23)25-16-18-9-13-20(31-4)14-10-18/h7-14H,5-6,15-16H2,1-4H3,(H2,24,25,26,27,28)
BCDBVSLMSGPCHM-UHFFFAOYSA-N
CCN(CC)C1=NC(=NC(=N1)NCC2=CC=C(C=C2)OC)NCC3=CC=C(C=C3)OC
C23H30N6O2
CCN(CC)C1=NC(=NC(=N1)NCC2=CC=C(C=C2)OC)NCC3=CC=C(C=C3)OC
2-N,2-N-diethyl-4-N,6-N-bis[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
N2,N2-diethyl-N4,N6-bis[(4-methoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
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