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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/C44H60O8/c1-27-18-23-43(39(48)49-9)24-25-44(26-50-37(47)17-12-31-10-13-32(14-11-31)51-29(3)45)33(38(43)28(27)2)15-16-35-41(7)21-20-36(52-30(4)46)40(5,6)34(41)19-22-42(35,44)8/h10-15,17,27-28,34-36,38H,16,18-26H2,1-9H3/t27-,28+,34+,35-,36+,38+,41+,42-,43+,44+/m1/s1
BERWFSMIGPTVPM-QSFWPHJNSA-N
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)CC[C@@]5(CC[C@@]34COC(=O)C=CC3=CC=C(OC(C)=O)C=C3)C(=O)OC)[C@@]1(C)CC[C@H](OC(C)=O)C2(C)C
C44H60O8
[H]C12CCC3(C)C([H])(CC=C4C5([H])C(C)C(C)CCC5(CCC34COC(=O)C=CC3=CC=C(OC(C)=O)C=C3)C(=O)OC)C1(C)CCC(OC(C)=O)C2(C)C
null
methyl (1S,2R,4aS,6aR,6bR,8aR,10S,12aR,12bR,14bS)-10-(acetyloxy)-6a-[({3-[4-(acetyloxy)phenyl]prop-2-enoyl}oxy)methyl]-1,2,6b,9,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
null
null
null
InChI=1S/C16H26N2O2.H2O4S/c1-11-10-16(2,3)18(6-5-7-19)14-9-15(20-4)13(17)8-12(11)14;1-5(2,3)4/h8-9,11,19H,5-7,10,17H2,1-4H3;(H2,1,2,3,4)
BESCUIZCXDJLDV-UHFFFAOYSA-N
O[S](O)(=O)=O.COC1=C(N)C=C2C(C)CC(C)(C)N(CCCO)C2=C1
C16H28N2O6S
null
null
3-(6-amino-7-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinolin-1-yl)propan-1-ol; sulfuric acid
null
null
null
InChI=1S/C25H20ClF2N3O4/c1-31-13-18(16-10-17(27)12-29-11-16)25(24(31)34,14-35-22(32)15-6-3-2-4-7-15)23(33)30-20-9-5-8-19(26)21(20)28/h2-12,18H,13-14H2,1H3,(H,30,33)
BESGGHAEZLDGAX-UHFFFAOYSA-N
CN1CC(C2=CN=CC(F)=C2)C(COC(=O)C2=CC=CC=C2)(C(=O)NC2=C(F)C(Cl)=CC=C2)C1=O
C25H20ClF2N3O4
null
null
{3-[(3-chloro-2-fluorophenyl)carbamoyl]-4-(5-fluoropyridin-3-yl)-1-methyl-2-oxopyrrolidin-3-yl}methyl benzoate
null
null
null
InChI=1S/C19H18N2O/c1-14-12-18(21-16-10-6-3-7-11-16)19(22)13-17(14)20-15-8-4-2-5-9-15/h2-13,20-22H,1H3
BESIWBLDJNKQKA-UHFFFAOYSA-N
CC1=C(NC2=CC=CC=C2)C=C(O)C(NC2=CC=CC=C2)=C1
C19H18N2O
CC1=C(NC2=CC=CC=C2)C=C(O)C(NC2=CC=CC=C2)=C1
null
4-methyl-2,5-bis(phenylamino)phenol
null
null
null
InChI=1S/C19H17BrF2N2O7/c1-4-28-19(26)31-15-14(17(25)24(2)23-16(15)27-3)13-10-7-9(30-18(21)22)5-6-12(10)29-8-11(13)20/h5-7,18H,4,8H2,1-3H3
BESMNDXJCYPQEC-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1OC)C1=C(Br)COC2=CC=C(OC(F)F)C=C12
C19H17BrF2N2O7
null
null
5-[3-bromo-6-(difluoromethoxy)-2H-chromen-4-yl]-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C24H18Cl2F3N3O/c1-4-15(2)32(3)14-30-21-13-20(26)23(31-22(21)16-8-6-5-7-9-16)33-17-10-11-19(25)18(12-17)24(27,28)29/h1,5-15H,2-3H3
BESNGIZILJTXQY-UHFFFAOYSA-N
CC(C#C)N(C)C=NC1=C(N=C(OC2=CC(=C(Cl)C=C2)C(F)(F)F)C(Cl)=C1)C1=CC=CC=C1
C24H18Cl2F3N3O
null
null
N-(but-3-yn-2-yl)-N'-{5-chloro-6-[4-chloro-3-(trifluoromethyl)phenoxy]-2-phenylpyridin-3-yl}-N-methylmethanimidamide
null
null
null
InChI=1S/C24H44O10P2.2Na/c1-13(6-9-24(28,35(29,30)31)36(32,33)34)16-4-5-17-21-18(12-20(27)23(16,17)3)22(2)8-7-15(25)10-14(22)11-19(21)26;;/h13-21,25-28H,4-12H2,1-3H3,(H2,29,30,31)(H2,32,33,34);;/t13-,14+,15-,16-,17+,18+,19-,20+,21+,22+,23-;;/m1../s1
BESOSRYWHZUCGO-SAHPMMKDSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C)[C@H](C)CCC(O)([P](O)(O)=O)[P](O)(O)=O.[Na].[Na]
C24H44Na2O10P2
null
null
[(4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-hydroxy-1-phosphonopentyl]phosphonic acid disodium
null
null
null
InChI=1S/C22H14F3N3O4/c23-22(24,25)14-2-1-3-15(8-14)28-17(13-6-7-32-11-13)10-27-18(21(28)31)20(30)16(9-26)19(29)12-4-5-12/h1-3,6-8,10-12,29H,4-5H2
BESQSZJSCKDSDX-UHFFFAOYSA-N
OC(C1CC1)=C(C#N)C(=O)C1=NC=C(N(C2=CC(=CC=C2)C(F)(F)F)C1=O)C1=COC=C1
C22H14F3N3O4
null
null
3-cyclopropyl-2-[5-(furan-3-yl)-3-oxo-4-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazine-2-carbonyl]-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C18H37NOS/c1-2-3-4-5-6-9-12-15-21-17-18(20)16-19-13-10-7-8-11-14-19/h18,20H,2-17H2,1H3
BESRBWSXBMAPLI-UHFFFAOYSA-N
CCCCCCCCCSCC(O)CN1CCCCCC1
C18H37NOS
null
null
1-(azepan-1-yl)-3-(nonylsulfanyl)propan-2-ol
null
null
null
InChI=1S/C11H14N2OS/c14-10-12-13-11(15-10)8-2-6-1-7(4-8)5-9(11)3-6/h6-9H,1-5H2
BESUWJMBWGXFDN-UHFFFAOYSA-N
O=C1SC2(N=N1)C1CC3CC(C1)CC2C3
C11H14N2OS
O=C1SC2(N=N1)C1CC3CC(C1)CC2C3
null
5'H-spiro[adamantane-2,2'-[1,3,4]thiadiazol]-5'-one
null
null
null
InChI=1S/C10H16N2O5S/c1-4-18(16,17)5-10(6(2)3)7(13)11-9(15)12-8(10)14/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)
BESXEBFWUAHGGA-UHFFFAOYSA-N
CC[S](=O)(=O)CC1(C(C)C)C(=O)NC(=O)NC1=O
C10H16N2O5S
null
null
5-[(ethanesulfonyl)methyl]-5-(propan-2-yl)-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C17H15BrN2O4S/c18-10-6-19-16(20-7-10)24-12-3-1-2-11-13(12)17(23,15(22)14(11)21)25-8-9-4-5-9/h1-3,6-7,9,14,21,23H,4-5,8H2
BESYVBSCXCODKR-UHFFFAOYSA-N
OC1C(=O)C(O)(SCC2CC2)C2=C(OC3=NC=C(Br)C=N3)C=CC=C12
C17H15BrN2O4S
null
null
7-[(5-bromopyrimidin-2-yl)oxy]-1-[(cyclopropylmethyl)sulfanyl]-1,3-dihydroxy-2,3-dihydro-1H-inden-2-one
null
null
null
InChI=1S/C14H13NO3/c1-9-5-3-4-6-11(9)13(16)12-7-10(8-15-12)14(17)18-2/h3-8,15H,1-2H3
BETAILAVDAMITD-UHFFFAOYSA-N
CC1=CC=CC=C1C(=O)C2=CC(=CN2)C(=O)OC
C14H13NO3
CC1=CC=CC=C1C(=O)C2=CC(=CN2)C(=O)OC
methyl 5-(2-methylbenzoyl)-1H-pyrrole-3-carboxylate
methyl 5-(2-methylbenzoyl)-1H-pyrrole-3-carboxylate
{"alternativeParents":["CHEMONTID:0002554","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0002257","CHEMONTID:0003890","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004297","intermediateNodes":["CHEMONTID:0000118",...
{"us":4}
null
InChI=1S/C19H20BrClN2O2/c20-16-3-7-18(8-4-16)25-14-19(24)23-11-9-22(10-12-23)13-15-1-5-17(21)6-2-15/h1-8H,9-14H2
BETATGRAGTUOJG-UHFFFAOYSA-N
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)COC3=CC=C(C=C3)Br
C19H20BrClN2O2
C1CN(CCN1CC2=CC=C(C=C2)Cl)C(=O)COC3=CC=C(C=C3)Br
2-(4-bromophenoxy)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
2-(4-bromophenoxy)-1-{4-[(4-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001098","CHEMONTID:0001099","CHEMONTID:0003357","CHEMONTID:0001029","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:000183...
{"ca":2,"de":1,"ep":3,"no":1,"us":12,"wo":2}
null
InChI=1S/C18H19FN4O.2C2HF3O2/c1-18(2)10-14(9-12-3-5-13(20)6-4-12)22-23(18)17(24)15-7-8-21-11-16(15)19;2*3-2(4,5)1(6)7/h3-8,11H,9-10,20H2,1-2H3;2*(H,6,7)
BETDCQARMCPOTE-UHFFFAOYSA-N
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC1(C)CC(CC2=CC=C(N)C=C2)=NN1C(=O)C1=CC=NC=C1F
C22H21F7N4O5
null
null
4-{[1-(3-fluoropyridine-4-carbonyl)-5,5-dimethyl-4,5-dihydro-1H-pyrazol-3-yl]methyl}aniline; bis(trifluoroacetic acid)
null
null
null
InChI=1S/C20H26N4/c1-4-5-6-7-18-8-10-19(11-9-18)20(23-22-14-17(2)3)15-24-13-12-21-16-24/h8-13,16-17,22H,4-5,14-15H2,1-3H3
BETJQQGVSCCTPK-UHFFFAOYSA-N
CCCC#CC1=CC=C(C=C1)C(CN1C=CN=C1)=NNCC(C)C
C20H26N4
null
null
1-{2-[2-(2-methylpropyl)hydrazin-1-ylidene]-2-[4-(pent-1-yn-1-yl)phenyl]ethyl}-1H-imidazole
null
null
null
InChI=1S/C17H19NO6/c1-9(19)14-13(21)8-17(3,22)16(10(2)20)15(14)11-4-6-12(7-5-11)18(23)24/h4-7,14-16,22H,8H2,1-3H3
BETKGCRBPSJYRL-UHFFFAOYSA-N
CC(=O)C1C(C(C(CC1=O)(C)O)C(=O)C)C2=CC=C(C=C2)[N+](=O)[O-]
C17H19NO6
CC(=O)C1C(C(C(CC1=O)(C)O)C(=O)C)C2=CC=C(C=C2)[N+](=O)[O-]
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-nitrophenyl)cyclohexan-1-one
2,4-diacetyl-5-hydroxy-5-methyl-3-(4-nitrophenyl)cyclohexan-1-one
{"alternativeParents":["CHEMONTID:0004612","CHEMONTID:0003926","CHEMONTID:0001670","CHEMONTID:0003487","CHEMONTID:0001292","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003610","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000036","intermediateNodes":[...
null
null
InChI=1S/C25H23BrF4N2O5/c1-25(2,3)37-21(35)10-17(19(33)12-36-24-22(29)15(27)9-16(28)23(24)30)31-20(34)11-32-7-6-13-8-14(26)4-5-18(13)32/h4-9,17H,10-12H2,1-3H3,(H,31,34)/t17-/m0/s1
BETPAOMNYQCVDE-KRWDZBQOSA-N
CC(C)(C)OC(=O)C[C@H](NC(=O)CN1C=CC2=CC(Br)=CC=C12)C(=O)COC1=C(F)C(F)=CC(F)=C1F
C25H23BrF4N2O5
null
null
tert-butyl (3S)-3-[2-(5-bromo-1H-indol-1-yl)acetamido]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoate
null
null
null
InChI=1S/C7H19N2.2ClH/c1-9(2,3)7-5-4-6-8;;/h4-8H2,1-3H3;2*1H/q+1;;/p-1/i1+1D,2+1D2,3+1D2,8+1,9+1;;
BETPZPLDFLLYPG-BNCKIIFTSA-M
Cl.[Cl-].[2H][13CH2][15N+](CCCC[15NH2])([13CH]([2H])[2H])[13CH]([2H])[2H]
C7H20Cl2N2
Cl.[Cl-].[2H][13CH2][15N+](CCCC[15NH2])([13CH]([2H])[2H])[13CH]([2H])[2H]
null
(4-aminobutyl)((¹³C,²H₁)methyl)di(¹³C,²H₂)methylazanium hydrochloride chloride
null
null
null
InChI=1S/C41H52N10O11/c1-25(28-11-5-3-6-12-28)34(42)37(54)46-32(23-52)39(56)49-22-10-16-33(49)36(53)47-35(26(2)29-13-7-4-8-14-29)38(55)45-31(15-9-21-44-41(43)48-51(60)61)40(57)62-24-27-17-19-30(20-18-27)50(58)59/h3-8,11-14,17-20,25-26,31-35,52H,9-10,15-16,21-24,42H2,1-2H3,(H,45,55)(H,46,54)(H,47,53)(H3,43,44,48)/t25-,2...
BETQEFAAIZSRLF-NMHHCXEGSA-N
C[C@H]([C@H](N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)C1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)OCC1=CC=C(C=C1)[N](=O)=O)C1=CC=CC=C1
C41H52N10O11
null
null
(4-nitrophenyl)methyl (2S)-2-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-amino-3-phenylbutanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-phenylbutanamido]-5-(N'-nitrocarbamimidamido)pentanoate
null
null
null
InChI=1S/C20H17N3O5.C13H19N3O4/c1-11-18(28-20(25)13-7-8-13)17(19(24)22(2)21-11)16-14-6-4-3-5-12(14)9-10-15(16)23(26)27;1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h3-6,9-10,13H,7-8H2,1-2H3;7,10,14H,5-6H2,1-4H3
BETQQNSNGQPGMV-UHFFFAOYSA-N
CCC(CC)NC1=C(C(C)=C(C)C=C1[N](=O)=O)[N](=O)=O.CN1N=C(C)C(OC(=O)C2CC2)=C(C1=O)C1=C(C=CC2=C1C=CC=C2)[N](=O)=O
C33H36N6O9
null
null
1,3-dimethyl-5-(2-nitronaphthalen-1-yl)-6-oxo-1,6-dihydropyridazin-4-yl cyclopropanecarboxylate; 3,4-dimethyl-2,6-dinitro-N-(pentan-3-yl)aniline
null
null
null
InChI=1S/C21H18BrClF3N5O2/c1-3-27-19(32)14-8-12(22)7-11(2)17(14)29-20(33)16-9-13(10-21(24,25)26)30-31(16)18-15(23)5-4-6-28-18/h4-9H,3,10H2,1-2H3,(H,27,32)(H,29,33)
BETQZLZCFCSDFD-UHFFFAOYSA-N
CCNC(=O)C1=C(NC(=O)C2=CC(CC(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(C)=CC(Br)=C1
C21H18BrClF3N5O2
null
null
N-[4-bromo-2-(ethylcarbamoyl)-6-methylphenyl]-1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C5H7Cl4O4P/c1-12-3(10)5(6,7)4(13-2)14(8,9)11/h4H,1-2H3
BETXQYUZERATKC-UHFFFAOYSA-N
COC(C(Cl)(Cl)C(=O)OC)[P](Cl)(Cl)=O
C5H7Cl4O4P
null
null
methyl 2,2-dichloro-3-(dichlorophosphoryl)-3-methoxypropanoate
null
null
null
InChI=1S/C14H15N3O/c1-17(2)10-6-7-11(14(15)18)12(9-10)13-5-3-4-8-16-13/h3-9H,1-2H3,(H2,15,18)
BETZPOROLAXZHO-UHFFFAOYSA-N
CN(C)C1=CC(C2=CC=CC=N2)=C(C=C1)C(N)=O
C14H15N3O
null
null
4-(dimethylamino)-2-(pyridin-2-yl)benzamide
null
null
null
InChI=1S/C26H26N6O4/c1-31-26(33)32(30-29-31)20-6-3-5-18(16-8-9-16)19(20)15-35-23-13-12-21(24(28-23)17-10-11-17)36-25-22(34-2)7-4-14-27-25/h3-7,12-14,16-17H,8-11,15H2,1-2H3
BEUCFBDQZYLVNS-UHFFFAOYSA-N
COC1=C(OC2=CC=C(OCC3=C(C=CC=C3C3CC3)N3N=NN(C)C3=O)N=C2C2CC2)N=CC=C1
C26H26N6O4
null
null
1-{3-cyclopropyl-2-[({6-cyclopropyl-5-[(3-methoxypyridin-2-yl)oxy]pyridin-2-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H41N5O4/c1-26-31(30-13-5-6-14-32(30)37-26)25-45-29-17-15-28(16-18-29)11-7-19-36(33(42)38-35(44)39-34(36)43)41-23-21-40(22-24-41)20-8-12-27-9-3-2-4-10-27/h2-6,9-10,13-18,37H,7-8,11-12,19-25H2,1H3,(H2,38,39,42,43,44)
BEUCMNYJNGGCMF-UHFFFAOYSA-N
CC1=C(COC2=CC=C(CCCC3(N4CCN(CCCC5=CC=CC=C5)CC4)C(=O)NC(=O)NC3=O)C=C2)C2=CC=CC=C2N1
C36H41N5O4
CC1=C(COC2=CC=C(CCCC3(N4CCN(CCCC5=CC=CC=C5)CC4)C(=O)NC(=O)NC3=O)C=C2)C2=CC=CC=C2N1
null
5-(3-{4-[(2-methyl-1H-indol-3-yl)methoxy]phenyl}propyl)-5-[4-(3-phenylpropyl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C14H22/c1-3-4-7-13-11(2)9-10-12-6-5-8-14(12)13/h7,9-12,14H,3-6,8H2,1-2H3/b13-7-/t11-,12+,14+/m0/s1
BEUHIRJRNQMTFY-XFAGEXNLSA-N
[H][C@]12CCC[C@@]1([H])\C(=C/CCC)[C@@H](C)C=C2
C14H22
null
null
(3aR,4Z,5S,7aR)-4-butylidene-5-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene
null
null
null
InChI=1S/C33H40N4O9S.C2HF3O2/c1-20-15-17-25(18-16-20)47(44,45)37-21(2)30(40)35-27(22(3)38)31(41)36-28(29(39)24-13-9-6-10-14-24)32(42)34-26(33(43)46-4)19-23-11-7-5-8-12-23;3-2(4,5)1(6)7/h5-18,21-22,26-29,37-39H,19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41);(H,6,7)/t21-,22+,26-,27-,28+,29-;/m0./s1
BEUHQQKDIIHFDI-KKBQWZQPSA-N
OC(=O)C(F)(F)F.COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)N[S](=O)(=O)C1=CC=C(C)C=C1)[C@@H](C)O)[C@@H](O)C1=CC=CC=C1
C35H41F3N4O11S
null
null
methyl (2S)-2-[(2R,3S)-3-hydroxy-2-[(2S,3R)-3-hydroxy-2-[(2S)-2-(4-methylbenzenesulfonamido)propanamido]butanamido]-3-phenylpropanamido]-3-phenylpropanoate; trifluoroacetic acid
null
null
null
InChI=1S/C8H15NO/c1-9-8-5-3-2-4-7(8)6-10/h2-3,7-10H,4-6H2,1H3/t7-,8-/m0/s1
BEUIGEBQLLFIOT-YZYOREDDSA-N
CN[C@H]1CC=CC[C@H]1CO
C8H15NO
null
null
[(1R,6S)-6-(methylamino)cyclohex-3-en-1-yl]methanol
null
null
null
InChI=1S/C20H23NO12/c1-10(22)28-9-16-17(29-11(2)23)18(30-12(3)24)19(31-13(4)25)20(33-16)32-15-7-5-14(6-8-15)21(26)27/h5-8,16-20H,9H2,1-4H3/t16-,17+,18-,19-,20-/m1/s1
BEUISCKWILNFIL-USYVTKNRSA-N
CC(=O)OC[C@H]1O[C@@H](OC2=CC=C(C=C2)[N](=O)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
C20H23NO12
CC(=O)OCC1OC(OC2=CC=C(C=C2)N(=O)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
[(2R,3S,4R,5R,6S)-3,4,5-triacetyloxy-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
[(2R,3S,4R,5R,6S)-3,4,5-tris(acetyloxy)-6-(4-nitrophenoxy)oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C22H30N4O3/c1-5-16-10-17(6-2)12-19(11-16)20-13-22(28-4,29-25-20)21(27)23-9-8-18-14-24-26(7-3)15-18/h10-12,14-15H,5-9,13H2,1-4H3,(H,23,27)
BEUKMEFVGHGQKG-UHFFFAOYSA-N
CCN1C=C(CCNC(=O)C2(CC(=NO2)C2=CC(CC)=CC(CC)=C2)OC)C=N1
C22H30N4O3
null
null
3-(3,5-diethylphenyl)-N-[2-(1-ethyl-1H-pyrazol-4-yl)ethyl]-5-methoxy-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C20H24N4O4S2/c1-13(2)19-11-17-16(5-8-21-20(17)23-19)18-4-3-15(12-22-18)30(27,28)24-14-6-9-29(25,26)10-7-14/h3-5,8,11-14,24H,6-7,9-10H2,1-2H3,(H,21,23)
BEUPHOWZOXUCDL-UHFFFAOYSA-N
CC(C)C1=CC2=C(C=CN=C2N1)C3=NC=C(C=C3)S(=O)(=O)NC4CCS(=O)(=O)CC4
C20H24N4O4S2
CC(C)C1=CC2=C(C=CN=C2N1)C3=NC=C(C=C3)S(=O)(=O)NC4CCS(=O)(=O)CC4
N-(1,1-dioxothian-4-yl)-6-(2-propan-2-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyridine-3-sulfonamide
N-(1,1-dioxo-1λ⁶-thian-4-yl)-6-[2-(propan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridine-3-sulfonamide
{"alternativeParents":["CHEMONTID:0001861","CHEMONTID:0000213","CHEMONTID:0001894","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000326","intermediateNodes":[...
{"jp":1,"us":1}
null
InChI=1S/C26H28ClN5O/c1-31(2)29-23(24-25(18-12-13-18)30-32(3)26(24)33)15-21(19-10-7-11-20(27)14-19)22(16-28)17-8-5-4-6-9-17/h4-11,14,18,21-22,33H,12-13,15H2,1-3H3
BEUWRQZFGKXLJP-UHFFFAOYSA-N
CN(C)N=C(CC(C(C#N)C1=CC=CC=C1)C1=CC(Cl)=CC=C1)C1=C(O)N(C)N=C1C1CC1
C26H28ClN5O
null
null
3-(3-chlorophenyl)-5-(3-cyclopropyl-5-hydroxy-1-methyl-1H-pyrazol-4-yl)-5-(2,2-dimethylhydrazin-1-ylidene)-2-phenylpentanenitrile
null
null
null
InChI=1S/C12H25NO3.ClH/c1-3-5-12(6-4-2)9(8-14)11(16)10(15)7-13-12;/h9-11,13-16H,3-8H2,1-2H3;1H/t9-,10-,11-;/m1./s1
BEUZMOAZMAJHFM-QZXXHOLOSA-N
Cl.CCCC1(CCC)NC[C@@H](O)[C@H](O)[C@H]1CO
C12H26ClNO3
null
null
(3R,4R,5R)-5-(hydroxymethyl)-6,6-dipropylpiperidine-3,4-diol hydrochloride
null
null
null
InChI=1S/C16H23N2O3PS3/c1-4-20-22(23,21-5-2)25-13-16(19)18(11-7-10-17)14-8-6-9-15(12-14)24-3/h6,8-9,12H,4-5,7,11,13H2,1-3H3
BEVHDONDQRDUOM-UHFFFAOYSA-N
CCO[P](=S)(OCC)SCC(=O)N(CCC#N)C1=CC(SC)=CC=C1
C16H23N2O3PS3
null
null
O,O-diethyl ({[(2-cyanoethyl)[3-(methylsulfanyl)phenyl]carbamoyl]methyl}sulfanyl)phosphonothioate
null
null
null
InChI=1S/C29H26F4N6O3S2/c1-16-6-3-4-7-19(16)27(41)42-24-20(8-5-9-21(24)30)25(40)34-28-35-26(44-37-28)18-10-12-38(13-11-18)23(43)15-39-17(2)14-22(36-39)29(31,32)33/h3-9,14,18H,10-13,15H2,1-2H3,(H,34,37,40)
BEVKTMLETWPVRQ-UHFFFAOYSA-N
CC1=CC(=NN1CC(=S)N1CCC(CC1)C1=NC(NC(=O)C2=C(OC(=O)C3=C(C)C=CC=C3)C(F)=CC=C2)=NS1)C(F)(F)F
C29H26F4N6O3S2
null
null
2-fluoro-6-{[5-(1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]ethanethioyl}piperidin-4-yl)-1,2,4-thiadiazol-3-yl]carbamoyl}phenyl 2-methylbenzoate
null
null
null
InChI=1S/C15H13ClN4O2S/c1-9-7-10(2)19-14(17-9)13(20(21)22)15(18-19)23-8-11-3-5-12(16)6-4-11/h3-7H,8H2,1-2H3
BEVLQLQHHPCLOS-UHFFFAOYSA-N
CC1=NC2=C(C(SCC3=CC=C(Cl)C=C3)=NN2C(C)=C1)[N](=O)=O
C15H13ClN4O2S
CC1=NC2=C(C(SCC3=CC=C(Cl)C=C3)=NN2C(C)=C1)N(=O)=O
null
2-{[(4-chlorophenyl)methyl]sulfanyl}-5,7-dimethyl-3-nitropyrazolo[1,5-a]pyrimidine
null
null
null
InChI=1S/C17H15IN8O3/c1-11-4-3-5-15(26-17(27)25(2)23-24-26)12(11)10-29-16(28-7-6-19)22-14-9-21-20-8-13(14)18/h3-5,8-9H,7,10H2,1-2H3
BEVNSVQUFAKNJW-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OCC#N)=NC2=CN=NC=C2I)C(C)=CC=C1
C17H15IN8O3
null
null
2-{[(5-iodopyridazin-4-yl)imino]({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methoxy}acetonitrile
null
null
null
InChI=1S/C37H50N4O5S/c1-36(2,3)46-35(43)39-20-21-40(30(25-39)24-28-14-7-5-8-15-28)34(42)32-33(29-16-9-6-10-17-29)41(27-38-32)31-18-11-12-19-37(31,44)26-45-22-13-23-47-4/h5-10,14-17,27,30-31,44H,11-13,18-26H2,1-4H3/t30-,31?,37?/m1/s1
BEVPZYRIVDUIOZ-AGJJTJSQSA-N
CSCCCOCC1(O)CCCCC1N1C=NC(C(=O)N2CCN(C[C@H]2CC2=CC=CC=C2)C(=O)OC(C)(C)C)=C1C1=CC=CC=C1
C37H50N4O5S
CC(C)(C)OC(=O)N1CCN(C(C1)CC2=CC=CC=C2)C(=O)C3=C(N(C=N3)C4CCCCC4(COCCCSC)O)C5=CC=CC=C5
tert-butyl (3R)-3-benzyl-4-[1-[2-hydroxy-2-(3-methylsulfanylpropoxymethyl)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylate
tert-butyl (3R)-3-benzyl-4-[1-(2-hydroxy-2-{[3-(methylsulfanyl)propoxy]methyl}cyclohexyl)-5-phenyl-1H-imidazole-4-carbonyl]piperazine-1-carboxylate
null
{"us":2}
null
InChI=1S/C30H22F2N6O3/c1-37-30(39)38(36-35-37)27-11-3-2-8-24(27)19-40-28-13-12-23(16-26(28)32)29(22-9-5-10-25(31)15-22)34-41-18-21-7-4-6-20(14-21)17-33/h2-16H,18-19H2,1H3
BEVTTWJXRJTJKZ-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(F)C=C(C=C2)C(=NOCC2=CC(=CC=C2)C#N)C2=CC(F)=CC=C2)C=CC=C1
C30H22F2N6O3
null
null
3-[({[(3-fluoro-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}phenyl)(3-fluorophenyl)methylidene]amino}oxy)methyl]benzonitrile
null
null
null
InChI=1S/C10H11NO/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h4-6H,1-3,11H2/i1D2,2D2,3D2,4D,5D,6D/hD2
BEVVUJBVEXJGKM-CAPKVDIISA-N
[2H]N([2H])C1=C([2H])C([2H])=C2C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2=C1[2H]
C10H11NO
[2H]N([2H])C1=C([2H])C([2H])=C2C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C2=C1[2H]
null
6-[(²H₂)amino]-1,2,3,4-tetrahydro(²H₉)naphthalen-1-one
null
null
null
InChI=1S/C14H14S2.2Br.Pd/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14;;;/h1-10H,11-12H2;;;/q;2*-1;+2
BEVYKZQWWKRIGQ-UHFFFAOYSA-N
[Br-][Pd++]1([Br-])[S](CC[S]1C1=CC=CC=C1)C1=CC=CC=C1
C14H14Br2PdS2
null
null
null
null
null
null
InChI=1S/C8H6BrN3/c9-6-1-2-11-7(3-6)8-4-10-5-12-8/h1-5H,(H,10,12)
BEVZDIFYIKBPJL-UHFFFAOYSA-N
C1=CN=C(C=C1Br)C2=CN=CN2
C8H6BrN3
C1=CN=C(C=C1Br)C2=CN=CN2
4-bromo-2-(1H-imidazol-5-yl)pyridine
4-bromo-2-(1H-imidazol-5-yl)pyridine
null
null
null
InChI=1S/C24H23N3O5/c25-13-18(21(28)16-6-7-16)22(29)19-14-26-20(10-15-4-2-1-3-5-15)27(23(19)30)17-11-24(12-17)31-8-9-32-24/h1-5,14,16-17,28H,6-12H2
BEWBBQHWCVGQPV-UHFFFAOYSA-N
OC(C1CC1)=C(C#N)C(=O)C1=CN=C(CC2=CC=CC=C2)N(C2CC3(C2)OCCO3)C1=O
C24H23N3O5
null
null
2-(2-benzyl-1-{5,8-dioxaspiro[3.4]octan-2-yl}-6-oxo-1,6-dihydropyrimidine-5-carbonyl)-3-cyclopropyl-3-hydroxyprop-2-enenitrile
null
null
null
InChI=1S/C17H23BrFNO3S/c1-17(2,3)23-16(22)14(9-10-24-4)20(11-19)15(21)12-5-7-13(18)8-6-12/h5-8,14H,9-11H2,1-4H3/t14-/m0/s1
BEWDEKDDNGIADH-AWEZNQCLSA-N
CSCC[C@H](N(CF)C(=O)C1=CC=C(Br)C=C1)C(=O)OC(C)(C)C
C17H23BrFNO3S
CSCCC(N(CF)C(=O)C1=CC=C(Br)C=C1)C(=O)OC(C)(C)C
null
tert-butyl (2S)-2-[1-(4-bromophenyl)-N-(fluoromethyl)formamido]-4-(methylsulfanyl)butanoate
null
null
null
InChI=1S/C11H10N2O2S/c14-7-6-12-9-11(15)16-10(13-9)8-4-2-1-3-5-8/h1-5,14H,6-7H2
BEWHAZGLIKRDNI-UHFFFAOYSA-N
OCCN=C1N=C(SC1=O)C1=CC=CC=C1
C11H10N2O2S
null
null
4-[(2-hydroxyethyl)imino]-2-phenyl-4,5-dihydro-1,3-thiazol-5-one
null
null
null
InChI=1S/C22H24ClF4N3O5S/c1-4-15(19(32)35-11-5-6-34-21(2,3)10-11)36-16-8-14(13(24)7-12(16)23)29-18(31)9-17(22(25,26)27)30(28)20(29)33/h7-9,11,15H,4-6,10,28H2,1-3H3
BEWHYXAXOGVLHL-UHFFFAOYSA-N
CCC(SC1=C(Cl)C=C(F)C(=C1)N1C(=O)C=C(N(N)C1=O)C(F)(F)F)C(=O)OC1CCOC(C)(C)C1
C22H24ClF4N3O5S
null
null
2,2-dimethyloxan-4-yl 2-({5-[3-amino-2,6-dioxo-4-(trifluoromethyl)-1,2,3,6-tetrahydropyrimidin-1-yl]-2-chloro-4-fluorophenyl}sulfanyl)butanoate
null
null
null
InChI=1S/C5H2F2N2O2/c6-3-1-2-8-5(7)4(3)9(10)11/h1-2H
BEWIQKYGRIAYST-UHFFFAOYSA-N
C1=CN=C(C(=C1F)[N+](=O)[O-])F
C5H2F2N2O2
C1=CN=C(C(=C1F)[N+](=O)[O-])F
2,4-difluoro-3-nitropyridine
2,4-difluoro-3-nitropyridine
{"intermediateNodes":["CHEMONTID:0004117"],"alternativeParents":["CHEMONTID:0003971","CHEMONTID:0004532","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003...
{"de":3,"no":3,"in":2,"jp":3,"wo":8,"cn":3,"ep":6,"ea":1,"ca":3,"us":5}
null
InChI=1S/C29H20BrCl3F3N3O2/c30-20-7-5-18(6-8-20)17-3-1-16(2-4-17)13-39-14-21(15-39)41-23-12-22(31)25(29(34,35)36)26(33)27(23)38-28(40)19-9-10-37-24(32)11-19/h1-12,21H,13-15H2,(H,38,40)
BEWJDTURWJHIRD-UHFFFAOYSA-N
FC(F)(F)C1=C(Cl)C(NC(=O)C2=CC=NC(Cl)=C2)=C(OC2CN(CC3=CC=C(C=C3)C3=CC=C(Br)C=C3)C2)C=C1Cl
C29H20BrCl3F3N3O2
null
null
N-(6-{[1-({4'-bromo-[1,1'-biphenyl]-4-yl}methyl)azetidin-3-yl]oxy}-2,4-dichloro-3-(trifluoromethyl)phenyl)-2-chloropyridine-4-carboxamide
null
null
null
InChI=1S/2C17H14N3.C10H8N3.Ir/c2*1-12-11-18-17-14-7-8-15(13-5-3-2-4-6-13)19-16(14)9-10-20(12)17;1-2-8-9(11-4-1)3-6-13-7-5-12-10(8)13;/h2*2-6,8,11H,9-10H2,1H3;1,4-5,7H,3,6H2;/q3*-1;+3
BEWJRHNDLSGSRY-UHFFFAOYSA-N
CC1=C[N]2=C3N1CCC1=C3[C-](=CC(=N1)C1=CC=CC=C1)[Ir+3]2123[C-]4=CC=NC5=C4C4=[N]1C=CN4CC5.CC1=C[N]2=C2N1CCC1=C2[C-]3=CC(=N1)C1=CC=CC=C1 |c:3,9,12,14,19,21,28,30,33,36,52,58,63,65,t:1,17,26,43,46,56,61,(17.42,2.43,;16.71,3.65,;14.13,4.35,;14.53,5.83,;16.02,6.23,;17.11,5.14,;18.6,5.54,;19,7.03,;17.91,8.12,;16.42,7.72,;15.33...
C44H36IrN9
null
null
null
null
null
null
InChI=1S/C20H13N3S/c1-2-6-15(7-3-1)23-13-21-17-12-14(10-11-18(17)23)20-22-16-8-4-5-9-19(16)24-20/h1-13H
BEWKCLKNOVRTBZ-UHFFFAOYSA-N
S1C2=CC=CC=C2N=C1C1=CC=C2N(C=NC2=C1)C1=CC=CC=C1
C20H13N3S
C1=CC=C(C=C1)N2C=NC3=C2C=CC(=C3)C4=NC5=CC=CC=C5S4
2-(1-phenylbenzimidazol-5-yl)-1,3-benzothiazole
2-(1-phenyl-1H-1,3-benzodiazol-5-yl)-1,3-benzothiazole
{"alternativeParents":["CHEMONTID:0002327","CHEMONTID:0000311","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000330","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C33H38ClN3O6/c1-5-7-8-11-22-41-37-31(24-14-18-27(19-15-24)43-28-20-16-26(34)17-21-28)30(6-2)35-42-23-25-12-9-10-13-29(25)32(36-40-4)33(38)39-3/h9-10,12-21H,5-8,11,22-23H2,1-4H3/b35-30+,36-32+,37-31+
BEWPRBAJOAGWFF-JFEPHCPJSA-N
CCCCCCO\N=C(\C(\CC)=N\OCC1=C(C=CC=C1)C(=N/OC)\C(=O)OC)/C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
C33H38ClN3O6
CCCCCCON=C(C(CC)=NOCC1=C(C=CC=C1)C(=NOC)C(=O)OC)C1=CC=C(OC2=CC=C(Cl)C=C2)C=C1
null
methyl (2E)-2-{2-[(3E,5E)-5-[4-(4-chlorophenoxy)phenyl]-4-ethyl-2,7-dioxa-3,6-diazatrideca-3,5-dien-1-yl]phenyl}-2-(methoxyimino)acetate
null
null
null
InChI=1S/C27H28N4O/c32-27(31-23-8-6-21(7-9-23)20-4-2-1-3-5-20)24-16-22-12-15-29-25(22)17-26(24)30-18-19-10-13-28-14-11-19/h6-17,20,29-30H,1-5,18H2,(H,31,32)
BEWQJSSVRYDOMS-UHFFFAOYSA-N
O=C(NC1=CC=C(C=C1)C1CCCCC1)C1=C(NCC2=CC=NC=C2)C=C2NC=CC2=C1
C27H28N4O
null
null
N-(4-cyclohexylphenyl)-6-{[(pyridin-4-yl)methyl]amino}-1H-indole-5-carboxamide
null
null
null
InChI=1S/C10H18O2Si/c1-9(8-12-13(2,3)4)10-6-5-7-11-10/h5-7,9H,8H2,1-4H3
BEWWFBLICFQJRP-UHFFFAOYSA-N
CC(CO[Si](C)(C)C)C1=CC=CO1
C10H18O2Si
CC(CO[Si](C)(C)C)C1=CC=CO1
2-(furan-2-yl)propoxy-trimethylsilane
[2-(furan-2-yl)propoxy]trimethylsilane
{"alternativeparents":["CHEMONTID:0004479","CHEMONTID:0000076","CHEMONTID:0003200","CHEMONTID:0004140","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150"],"class":"CHEMONTID:0004144","directparent":"CHEMONTID:0004144","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteromon...
null
null
InChI=1S/C13H18O3S/c1-10(14)11-3-5-13(6-4-11)16-9-12(15)7-8-17-2/h3-6,12,15H,7-9H2,1-2H3
BEWWMFSEDRLZNX-UHFFFAOYSA-N
CSCCC(O)COC1=CC=C(C=C1)C(C)=O
C13H18O3S
null
null
1-{4-[2-hydroxy-4-(methylsulfanyl)butoxy]phenyl}ethan-1-one
null
null
null
InChI=1S/C17H22N2OS/c1-4-19-11-17(21-3)14(20)9-10-16(17)12-7-5-6-8-13(12)18(2)15(16)19/h5-8,15H,4,9-11H2,1-3H3
BEWXSEIIZRUVEW-UHFFFAOYSA-N
CCN1CC2(SC)C(=O)CCC22C1N(C)C1=CC=CC=C21
C17H22N2OS
null
null
10-ethyl-8-methyl-12-(methylsulfanyl)-8,10-diazatetracyclo[7.6.0.0¹,¹².0²,⁷]pentadeca-2,4,6-trien-13-one
null
null
null
InChI=1S/C20H18N2O4.C9H16N2/c1-25-15-7-3-13(4-8-15)21-17-11-18(20(24)12-19(17)23)22-14-5-9-16(26-2)10-6-14;1-2-5-9-10-6-4-8-11(9)7-3-1/h3-12,21,24H,1-2H3;1-8H2
BEWYMPBGTIBPSP-UHFFFAOYSA-N
C1CN=C2CCCCCN2C1.COC1=CC=C(NC2=CC(=NC3=CC=C(OC)C=C3)C(O)=CC2=O)C=C1
C29H34N4O4
null
null
2H,3H,4H,6H,7H,8H,9H,10H-pyrimido[1,2-a]azepine; 5-hydroxy-2-[(4-methoxyphenyl)amino]-4-[(4-methoxyphenyl)imino]cyclohexa-2,5-dien-1-one
null
null
null
InChI=1S/C43H80N18O13S/c1-21(2)16-27(34(67)54-18-31(63)55-24(9-6-14-52-42(47)48)35(68)59-28(40(73)74)17-22(3)4)58-38(71)29(19-62)60-37(70)26(11-12-32(64)65)57-36(69)25(10-7-15-53-43(49)50)56-39(72)30(20-75)61-33(66)23(44)8-5-13-51-41(45)46/h21-30,62,75H,5-20,44H2,1-4H3,(H,54,67)(H,55,63)(H,56,72)(H,57,69)(H,58,71)(H,59...
BEWYTBXKDVAQBJ-JEDGRRCBSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCNC(N)=N)C(O)=O
C43H80N18O13S
null
null
(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-sulfanylpropanamido]-5-carbamimidamidopentanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-4-methylpentanamido]acetamido}-5-carbamimidamidopentanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C9H13NO2/c1-12-9-5-3-2-4-7(9)8(11)6-10/h3,5,7-9,11H,2,4H2,1H3/t7-,8-,9-/m0/s1
BEXAYDSXFXOVMB-CIUDSAMLSA-N
[H][C@]1(CCC=C[C@@H]1OC)[C@@H](O)C#N
C9H13NO2
null
null
(2R)-2-hydroxy-2-[(1S,2S)-2-methoxycyclohex-3-en-1-yl]acetonitrile
null
null
null
InChI=1S/C15H17Cl2N5O3/c1-2-18-12(23)8-21-13(9(16)7-10(17)14(21)24)22-15(25)20-6-4-3-5-11(20)19-22/h7H,2-6,8H2,1H3,(H,18,23)
BEXFTGNKKUCDJL-UHFFFAOYSA-N
CCNC(=O)CN1C(=O)C(Cl)=CC(Cl)=C1N1N=C2CCCCN2C1=O
C15H17Cl2N5O3
null
null
2-(3,5-dichloro-2-oxo-6-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-1,2-dihydropyridin-1-yl)-N-ethylacetamide
null
null
null
InChI=1S/C26H24Cl2F3N7O8S/c1-5-47(44)19-21(37(34-22(19)38(42)43)20-17(28)12-15(13-32-20)26(29,30)31)33-25(41)46-24(23(40)36(4)35(2)3)45-18(39)11-8-14-6-9-16(27)10-7-14/h6-13,24H,5H2,1-4H3,(H,33,41)
BEXGMWKIUUETCZ-UHFFFAOYSA-N
CC[S](=O)C1=C(NC(=O)OC(OC(=O)C=CC2=CC=C(Cl)C=C2)C(=O)N(C)N(C)C)N(N=C1[N](=O)=O)C1=C(Cl)C=C(C=N1)C(F)(F)F
C26H24Cl2F3N7O8S
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(ethanesulfinyl)-3-nitro-1H-pyrazol-5-yl}carbamoyl)oxy](N,N',N'-trimethylhydrazinecarbonyl)methyl 3-(4-chlorophenyl)prop-2-enoate
null
null
null
InChI=1S/C32H27F2N3O5/c1-19(38)21-8-6-20(7-9-21)18-42-31-5-3-4-27(36-31)24-17-25(33)23(14-26(24)34)16-30-35-28-11-10-22(32(39)40)15-29(28)37(30)12-13-41-2/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H,39,40)
BEXHLCRIGRVMAL-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)COC2=CC=CC(=N2)C3=C(C=C(C(=C3)F)CC4=NC5=C(N4CCOC)C=C(C=C5)C(=O)O)F
C32H27F2N3O5
CC(=O)C1=CC=C(C=C1)COC2=CC=CC(=N2)C3=C(C=C(C(=C3)F)CC4=NC5=C(N4CCOC)C=C(C=C5)C(=O)O)F
2-[[4-[6-[(4-acetylphenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
2-[(4-{6-[(4-acetylphenyl)methoxy]pyridin-2-yl}-2,5-difluorophenyl)methyl]-1-(2-methoxyethyl)-1H-1,3-benzodiazole-6-carboxylic acid
null
null
null
InChI=1S/C46H80N12O13/c1-9-25(7)35(42(67)53-30(22-59)45(70)71)55-39(64)29(20-23(3)4)52-41(66)34(24(5)6)54-40(65)31-15-12-18-57(31)43(68)32-16-13-19-58(32)44(69)36(26(8)10-2)56-38(63)28(14-11-17-50-46(48)49)51-37(62)27(47)21-33(60)61/h23-32,34-36,59H,9-22,47H2,1-8H3,(H,51,62)(H,52,66)(H,53,67)(H,54,65)(H,55,64)(H,56,63)...
BEXHWTPIKCWMOJ-RSFQMIDOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(O)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CO)C(O)=O
C46H80N12O13
null
null
(3S)-3-amino-3-{[(1S)-4-carbamimidamido-1-{[(2S,3S)-1-[(2S)-2-[(2S)-2-{[(1S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylpropyl]carbamoyl}pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamoyl}butyl]carbamoyl}propanoic ...
null
null
null
InChI=1S/C21H21ClN6O.C10H5Cl2NO2/c1-2-14-6-8-15(9-7-14)11-18(29)25-20-16(12-23)13-24-28(20)21-19(22)17-5-3-4-10-27(17)26-21;11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h6-9,13H,2-5,10-11H2,1H3,(H,25,29);1-4H,(H,14,15)
BEXIHGULEJZXNA-UHFFFAOYSA-N
OC(=O)C1=C(Cl)C=CC2=C1N=CC(Cl)=C2.CCC1=CC=C(CC(=O)NC2=C(C=NN2C2=NN3CCCCC3=C2Cl)C#N)C=C1
C31H26Cl3N7O3
null
null
3,7-dichloroquinoline-8-carboxylic acid; N-(1-{3-chloro-4H,5H,6H,7H-pyrazolo[1,5-a]pyridin-2-yl}-4-cyano-1H-pyrazol-5-yl)-2-(4-ethylphenyl)acetamide
null
null
null
InChI=1S/C8H14N2O4/c1-10-5-4(11)2-3(9)6(12)7(5)14-8(10)13/h3-7,11-12H,2,9H2,1H3/t3-,4-,5+,6-,7+/m0/s1
BEXJEYBVSPLQHO-NEVCITSRSA-N
[H][C@@]12OC(=O)N(C)[C@]1([H])[C@@H](O)C[C@H](N)[C@@H]2O
C8H14N2O4
[H]C12OC(=O)N(C)C1([H])C(O)CC(N)C2O
null
(3aR,4S,6S,7S,7aR)-6-amino-4,7-dihydroxy-3-methyl-octahydro-1,3-benzoxazol-2-one
null
null
null
InChI=1S/C23H21BrN2O3/c24-17-11-12-21-19(13-17)20(25-18-9-5-2-6-10-18)14-22(29-21)26-23(27)28-15-16-7-3-1-4-8-16/h1-13,20,22,25H,14-15H2,(H,26,27)/t20-,22-/m0/s1
BEXLUBNRUUKJBY-MGRUGCKGSA-N
BrC1=CC=C2O[C@@H](C[C@H](NC3=CC=CC=C3)C2=C1)NC(=O)OCC1=CC=CC=C1
C23H21BrN2O3
null
null
benzyl N-[(2S,4S)-6-bromo-4-(phenylamino)-3,4-dihydro-2H-1-benzopyran-2-yl]carbamate
null
null
null
InChI=1S/C16H25N7O3S/c1-4-7-21(8-5-2)16(24)22-12-17-15(19-22)27(25,26)23-11-13-10-20(3)9-6-14(13)18-23/h11-12H,4-10H2,1-3H3
BEXRVFFGZMNMNG-UHFFFAOYSA-N
CCCN(CCC)C(=O)N1C=NC(=N1)[S](=O)(=O)N1C=C2CN(C)CCC2=N1
C16H25N7O3S
null
null
3-({5-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-2-yl}sulfonyl)-N,N-dipropyl-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C11H14N6O3/c12-11-15-9-8(10(18)16-11)13-4-17(9)7-3-6-5(19-7)1-2-14-20-6/h4-7,14H,1-3H2,(H3,12,15,16,18)/t5-,6+,7-/m1/s1
BEXXGDIIHKBUBW-DSYKOEDSSA-N
[H][C@]12C[C@@H](O[C@]1([H])CCNO2)N1C=NC2=C1NC(N)=NC2=O
C11H14N6O3
[H]C12CC(OC1([H])CCNO2)N1C=NC2=C1NC(N)=NC2=O
null
9-[(4aR,6R,7aS)-hexahydro-2H-furo[2,3-e][1,2]oxazin-6-yl]-2-amino-6,9-dihydro-3H-purin-6-one
null
null
null
InChI=1S/C15H14BrN5O/c1-10-14-4-5-17-20(14)7-6-19(10)15(22)13-8-12-3-2-11(16)9-21(12)18-13/h2-5,8-10H,6-7H2,1H3/t10-/m1/s1
BEXXMKSVKJWDKJ-SNVBAGLBSA-N
C[C@H]1N(CCN2N=CC=C12)C(=O)C1=NN2C=C(Br)C=CC2=C1
C15H14BrN5O
null
null
(4R)-5-{6-bromopyrazolo[1,5-a]pyridine-2-carbonyl}-4-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
null
null
null
InChI=1S/C29H33N5O6S/c1-6-39-28(35)14-23(21-12-24-29(26(13-21)38-5)33(4)32-31-24)20-8-7-18(2)22(11-20)17-34-16-19(3)40-25-9-10-30-15-27(25)41(34,36)37/h7-13,15,19,23H,6,14,16-17H2,1-5H3/t19-,23?/m1/s1
BEXYTIGGVOOJNO-HWYAHNCWSA-N
CCOC(=O)CC(C1=CC(=C(C=C1)C)CN2C[C@H](OC3=C(S2(=O)=O)C=NC=C3)C)C4=CC5=C(C(=C4)OC)N(N=N5)C
C29H33N5O6S
CCOC(=O)CC(C1=CC(=C(C=C1)C)CN2CC(OC3=C(S2(=O)=O)C=NC=C3)C)C4=CC5=C(C(=C4)OC)N(N=N5)C
ethyl 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl]phenyl]propanoate
ethyl 3-(7-methoxy-1-methyl-1H-1,2,3-benzotriazol-5-yl)-3-(4-methyl-3-{[(4R)-4-methyl-1,1-dioxo-2H,3H,4H-1λ⁶-pyrido[4,3-b][1,4,5]oxathiazepin-2-yl]methyl}phenyl)propanoate
null
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C19H16F4N2O6/c1-10(7-18(21,22)23)5-6-29-19(28)14-12(15(26)16(27)31-19)3-2-4-13(14)30-17-24-8-11(20)9-25-17/h2-5,8-9,15,26,28H,6-7H2,1H3
BEYDERWSTYXBGL-UHFFFAOYSA-N
CC(CC(F)(F)F)=CCOC1(O)OC(=O)C(O)C2=CC=CC(OC3=NC=C(F)C=N3)=C12
C19H16F4N2O6
null
null
8-[(5-fluoropyrimidin-2-yl)oxy]-1,4-dihydroxy-1-[(5,5,5-trifluoro-3-methylpent-2-en-1-yl)oxy]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C22H25FN2O5/c1-13-6-7-18(23)16(9-13)19-24-11-17(21(27)28-3)20(26)25(19)15-5-4-8-22(10-15)29-12-14(2)30-22/h6-7,9,11,14-15H,4-5,8,10,12H2,1-3H3
BEYDVLGUNSESEB-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C2CCCC3(C2)OCC(C)O3)C1=O)C1=C(F)C=CC(C)=C1
C22H25FN2O5
null
null
methyl 2-(2-fluoro-5-methylphenyl)-1-{2-methyl-1,4-dioxaspiro[4.5]decan-7-yl}-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C42H71N17O16/c1-4-19(2)31(39(73)54-24(9-10-29(62)63)34(68)53-23(8-6-12-50-42(46)47)33(67)52-20(3)40(74)75)59-38(72)28(17-61)58-37(71)27(16-60)57-35(69)25(13-21-15-48-18-51-21)56-36(70)26(14-30(64)65)55-32(66)22(43)7-5-11-49-41(44)45/h15,18-20,22-28,31,60-61H,4-14,16-17,43H2,1-3H3,(H,48,51)(H,52,67)(H,53,68)(H,...
BEYKCGBDFFWITL-MFGLVXAXSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(O)=O
C42H71N17O16
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-carboxypropanamido]-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]-3-methylpentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-carboxyethyl]carbamoyl}butyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C23H27N3O3S2.BrH/c1-18(27)24-31(28,29)17-7-6-16-26-21-8-4-5-9-22(21)30-23(26)15-12-19-10-13-20(14-11-19)25(2)3;/h4-5,8-15H,6-7,16-17H2,1-3H3;1H
BEYOSKYNBAPTNN-UHFFFAOYSA-N
[Br-].CN(C)C1=CC=C(C=CC2=[N+](CCCC[S](=O)(=O)NC(C)=O)C3=CC=CC=C3S2)C=C1
C23H28BrN3O3S2
null
null
2-{2-[4-(dimethylamino)phenyl]ethenyl}-3-[4-(acetamidosulfonyl)butyl]-1,3-benzothiazol-3-ium bromide
null
null
null
InChI=1S/H3N2O2S/c1-5(2,3)4/h1H,(H2,2,3,4)
BEYPCKUSXUICPR-UHFFFAOYSA-N
[NH][S](N)(=O)=O
H3N2O2S
null
null
sulfamoylaminyl
null
null
null
InChI=1S/C26H40N6O5/c1-16(2)14-20(27-25(35)37-26(6,7)8)23(33)28-21(17(3)4)22-29-30-31-32(22)18(5)24(34)36-15-19-12-10-9-11-13-19/h9-13,16-18,20-21H,14-15H2,1-8H3,(H,27,35)(H,28,33)/t18-,20-,21-/m0/s1
BEYQQNFDUMLUHC-JBACZVJFSA-N
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C1=NN=NN1[C@@H](C)C(=O)OCC1=CC=CC=C1
C26H40N6O5
CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC(C(C)C)C1=NN=NN1C(C)C(=O)OCC1=CC=CC=C1
null
benzyl (2S)-2-{5-[(1S)-1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanamido]-2-methylpropyl]-1H-1,2,3,4-tetrazol-1-yl}propanoate
null
null
null
InChI=1S/C25H25ClF3N3O/c1-16(2)14-19-6-5-13-31(19)24(33)18-11-9-17(10-12-18)22-15-23(25(27,28)29)30-32(22)21-8-4-3-7-20(21)26/h3-4,7-12,15-16,19H,5-6,13-14H2,1-2H3
BEZBNXKCXAUVPX-UHFFFAOYSA-N
CC(C)CC1CCCN1C(=O)C1=CC=C(C=C1)C1=CC(=NN1C1=C(Cl)C=CC=C1)C(F)(F)F
C25H25ClF3N3O
CC(C)CC1CCCN1C(=O)C2=CC=C(C=C2)C3=CC(=NN3C4=CC=CC=C4Cl)C(F)(F)F
[4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]phenyl]-[2-(2-methylpropyl)pyrrolidin-1-yl]methanone
1-(2-chlorophenyl)-5-{4-[2-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl}-3-(trifluoromethyl)-1H-pyrazole
null
{"us":2}
null
InChI=1S/C22H21FN2O4/c1-13-10-18(23)17(19-14(2)20(22(27)28-4)25(3)24-19)11-16(13)21(26)29-12-15-8-6-5-7-9-15/h5-11H,12H2,1-4H3
BEZKKTTWOMHQCB-UHFFFAOYSA-N
COC(=O)C1=C(C)C(=NN1C)C1=CC(C(=O)OCC2=CC=CC=C2)=C(C)C=C1F
C22H21FN2O4
null
null
methyl 3-{5-[(benzyloxy)carbonyl]-2-fluoro-4-methylphenyl}-1,4-dimethyl-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C28H31ClFN3O3/c1-2-35-28(34)11-7-20-6-10-24(31-17-20)18-33-14-12-21(13-15-33)26-4-3-5-27(32-26)36-19-22-8-9-23(29)16-25(22)30/h3-6,8-10,16-17,21H,2,7,11-15,18-19H2,1H3
BEZLNGOYTZIMMR-UHFFFAOYSA-N
CCOC(=O)CCC1=CN=C(C=C1)CN2CCC(CC2)C3=NC(=CC=C3)OCC4=C(C=C(C=C4)Cl)F
C28H31ClFN3O3
CCOC(=O)CCC1=CN=C(C=C1)CN2CCC(CC2)C3=NC(=CC=C3)OCC4=C(C=C(C=C4)Cl)F
ethyl 3-[6-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-pyridinyl]propanoate
ethyl 3-{6-[(4-{6-[(4-chloro-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]pyridin-3-yl}propanoate
null
null
null
InChI=1S/C23H23FN6OS/c1-12-10-30(11-13(2)27-12)18-5-4-16(20-22(18)26-7-6-25-20)23(31)29-15-8-17(24)21-19(9-15)32-14(3)28-21/h4-9,12-13,27H,10-11H2,1-3H3,(H,29,31)/t12-,13-/m0/s1
BEZLQVKLDZECMV-STQMWFEESA-N
C[C@H]1CN(C[C@@H](N1)C)C2=C3C(=C(C=C2)C(=O)NC4=CC(=C5C(=C4)SC(=N5)C)F)N=CC=N3
C23H23FN6OS
CC1CN(CC(N1)C)C2=C3C(=C(C=C2)C(=O)NC4=CC(=C5C(=C4)SC(=N5)C)F)N=CC=N3
8-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)quinoxaline-5-carboxamide
8-[(3S,5S)-3,5-dimethylpiperazin-1-yl]-N-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)quinoxaline-5-carboxamide
null
null
null
InChI=1S/C36H46F6O2/c1-3-5-6-8-25-9-11-26(12-10-25)21-36(41,42)23-44-31-20-19-30(34(39)35(31)40)43-22-28-17-18-29(33(38)32(28)37)27-15-13-24(7-4-2)14-16-27/h4,7,17-20,24-27H,3,5-6,8-16,21-23H2,1-2H3/b7-4+/t24-,25-,26-,27-
BEZNGVGMCNUPFL-NQAHZIONSA-N
CCCCC[C@H]1CC[C@H](CC(F)(F)COC2=C(F)C(F)=C(OCC3=C(F)C(F)=C(C=C3)[C@H]3CC[C@@H](CC3)\C=C\C)C=C2)CC1
C36H46F6O2
null
null
1-[(4-{2,2-difluoro-3-[(1s,4r)-4-pentylcyclohexyl]propoxy}-2,3-difluorophenoxy)methyl]-2,3-difluoro-4-[(1r,4r)-4-[(1E)-prop-1-en-1-yl]cyclohexyl]benzene
null
null
null
InChI=1S/C59H41N2OP/c62-63(47-26-8-3-9-27-47)56-36-17-14-32-52(56)59(50-30-12-15-33-54(50)61(45-24-6-2-7-25-45)55-34-16-13-31-51(55)59)58-49(29-19-37-57(58)63)43-38-40-46(41-39-43)60(44-22-4-1-5-23-44)53-35-18-21-42-20-10-11-28-48(42)53/h1-41H
BEZOWZBDZJLOFS-UHFFFAOYSA-N
O=[P]1(C2=CC=CC=C2)C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=CC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C59H41N2OP
O=P1(C2=CC=CC=C2)C2=CC=CC=C2C2(C3=CC=CC=C3N(C3=CC=CC=C3)C3=CC=CC=C23)C2=C(C=CC=C12)C1=CC=C(C=C1)N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
null
1'-{4-[(naphthalen-1-yl)(phenyl)amino]phenyl}-10,10'-diphenyl-10H,10'H-spiro[acridine-9,9'-acridophosphin]-10'-one
null
null
null
InChI=1S/C27H27N3O4/c1-4-32-27(31)26(29-33-5-2)30-24-14-10-9-13-22(24)23-16-15-21(17-25(23)30)19(3)28-34-18-20-11-7-6-8-12-20/h6-17H,4-5,18H2,1-3H3/b28-19+,29-26-
BEZSMYMVCWWJPS-ODVQESNOSA-N
CCO\N=C(/N1C2=CC=CC=C2C2=CC=C(C=C12)C(\C)=N\OCC1=CC=CC=C1)C(=O)OCC
C27H27N3O4
null
null
ethyl (2Z)-2-{2-[(1E)-1-[(benzyloxy)imino]ethyl]-9H-carbazol-9-yl}-2-(ethoxyimino)acetate
null
null
null
InChI=1S/C19H19BrN2O3/c1-16-7-18-9-17(16,2)10-19(18,8-16)15(25)22(14(18)24)21-13(23)11-4-3-5-12(20)6-11/h3-6H,7-10H2,1-2H3,(H,21,23)
BEZYPSONWWCCRC-UHFFFAOYSA-N
CC12CC34CC1(C)CC3(C2)C(=O)N(NC(=O)C1=CC(Br)=CC=C1)C4=O
C19H19BrN2O3
CC12CC34CC1(C)CC3(C2)C(=O)N(NC(=O)C1=CC(Br)=CC=C1)C4=O
null
3-bromo-N-{7,8-dimethyl-2,4-dioxo-3-azatetracyclo[5.2.1.1⁵,⁸.0¹,⁵]undecan-3-yl}benzamide
null
null
null
InChI=1S/C40H38F3N9O6/c41-21-3-9-32(28(42)13-21)58-25-5-1-20(2-6-25)35-34(37(45)54)36(44)52(47-35)30-11-12-48(19-29(30)43)23-15-50(16-23)24-17-49(18-24)22-4-7-26-27(14-22)40(57)51(39(26)56)31-8-10-33(53)46-38(31)55/h1-7,9,13-14,23-24,29-31H,8,10-12,15-19,44H2,(H2,45,54)(H,46,53,55)
BFAAIULARANFOA-UHFFFAOYSA-N
NC(=O)C1=C(N)N(N=C1C1=CC=C(OC2=C(F)C=C(F)C=C2)C=C1)C1CCN(CC1F)C1CN(C1)C1CN(C1)C1=CC=C2C(=O)N(C3CCC(=O)NC3=O)C(=O)C2=C1
C40H38F3N9O6
null
null
5-amino-3-[4-(2,4-difluorophenoxy)phenyl]-1-(1-{1'-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]-[1,3'-biazetidin]-3-yl}-3-fluoropiperidin-4-yl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C21H22BrN5O3S/c22-16-6-4-15(5-7-16)21(30,11-27-13-23-12-25-27)10-26-14-24-19-18(20(26)29)9-17(31-19)3-1-2-8-28/h4-7,9,12-14,28,30H,1-3,8,10-11H2
BFABLMOVWLEBEV-UHFFFAOYSA-N
OCCCCC1=CC2=C(S1)N=CN(CC(O)(CN1C=NC=N1)C1=CC=C(Br)C=C1)C2=O
C21H22BrN5O3S
null
null
3-[2-(4-bromophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]-6-(4-hydroxybutyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
null
null
null
InChI=1S/C44H40N3O.Pt/c1-27(2)32-21-22-43(48)38(26-32)40-14-10-13-39(46-40)35-24-33(28(3)4)23-34(25-35)37-12-9-16-42-44(37)45-30(6)47(42)41-15-8-7-11-36(41)31-19-17-29(5)18-20-31;/h7-24,26-28,48H,1-6H3;/q-1;+2/p-1
BFACIAPHZZMUQC-UHFFFAOYSA-M
CC(C)C1=CC=C2[O-][Pt++]34[C-]5=C(C=C(C=C5C5=CC=CC(C2=C1)=[N]35)C(C)C)C1=CC=CC2=C1[N]4=C(C)N2C1=C(C=CC=C1)C1=CC=C(C)C=C1 |c:11,13,18,22,33,35,39,46,48,56,t:3,5,9,16,24,31,44,51,53,(18.5,9.3,;17.06,9.86,;16.83,11.39,;15.86,8.9,;16.09,7.38,;14.89,6.42,;13.45,6.98,;12.43,6.24,;9.79,5.51,;8.16,7.83,;6.76,8.17,;6.1,9.3,;6.93...
C44H39N3OPt
null
null
null
null
null
null
InChI=1S/C16H15N3O2/c1-11(2)18-15-9-8-13(19(20)21)10-14(15)17-16(18)12-6-4-3-5-7-12/h3-11H,1-2H3
BFACNFZLSJJERB-UHFFFAOYSA-N
CC(C)N1C2=CC=C(C=C2N=C1C1=CC=CC=C1)[N](=O)=O
C16H15N3O2
CC(C)N1C2=CC=C(C=C2N=C1C1=CC=CC=C1)N(=O)=O
null
5-nitro-2-phenyl-1-(propan-2-yl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C18H10Cl2F4N6O3S/c1-29-17(31)30(28-27-29)12-3-2-10(21)14(20)9(12)6-32-16-26-11(7-34-16)15-13(33-18(22,23)24)4-8(19)5-25-15/h2-5,7H,6H2,1H3
BFACWDUEOAFOMY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC(=CS2)C2=C(OC(F)(F)F)C=C(Cl)C=N2)C(Cl)=C(F)C=C1
C18H10Cl2F4N6O3S
null
null
1-{3-chloro-2-[({4-[5-chloro-3-(trifluoromethoxy)pyridin-2-yl]-1,3-thiazol-2-yl}oxy)methyl]-4-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H30N4O3/c1-6-15(4)22-24(30)28-19-11-16(7-9-18(19)26-22)23-27-20-12-17(25(31)32-5)8-10-21(20)29(23)13-14(2)3/h7-12,14-15,22,26H,6,13H2,1-5H3,(H,28,30)/t15?,22-/m0/s1
BFADUFGASKPTLF-CEISFSOZSA-N
CCC(C)[C@H]1C(=O)NC2=C(N1)C=CC(=C2)C3=NC4=C(N3CC(C)C)C=CC(=C4)C(=O)OC
C25H30N4O3
CCC(C)C1C(=O)NC2=C(N1)C=CC(=C2)C3=NC4=C(N3CC(C)C)C=CC(=C4)C(=O)OC
methyl 2-[(2S)-2-butan-2-yl-3-oxo-2,4-dihydro-1H-quinoxalin-6-yl]-1-(2-methylpropyl)benzimidazole-5-carboxylate
methyl 2-[(2S)-2-(butan-2-yl)-3-oxo-1,2,3,4-tetrahydroquinoxalin-6-yl]-1-(2-methylpropyl)-1H-1,3-benzodiazole-5-carboxylate
null
null
null
InChI=1S/C28H28BrN2O4P/c1-3-18-10-13-24-21(14-18)26-25(36(33,35-24)34-4-2)16-28(30-26)22-15-20(29)11-12-23(22)31(27(28)32)17-19-8-6-5-7-9-19/h5-15,25-26,30H,3-4,16-17H2,1-2H3/t25-,26-,28-,36+/m1/s1
BFAFFECUHKVCHO-TUJNOHGVSA-N
[H][C@]12N[C@@]3(C[C@@]1([H])[P@](=O)(OCC)OC1=CC=C(CC)C=C21)C(=O)N(CC1=CC=CC=C1)C1=CC=C(Br)C=C31
C28H28BrN2O4P
[H]C12NC3(CC1([H])P(=O)(OCC)OC1=CC=C(CC)C=C21)C(=O)N(CC1=CC=CC=C1)C1=CC=C(Br)C=C31
null
(2'R,3R,6'R,7'S)-1-benzyl-5-bromo-7'-ethoxy-12'-ethyl-1,2-dihydro-8'-oxa-3'-aza-7'λ⁵-phosphaspiro[indole-3,4'-tricyclo[7.4.0.0²,⁶]tridecane]-1'(13'),9',11'-triene-2,7'-dione
null
null
null
InChI=1S/C57H83N15O17/c1-5-30(4)47(72-48(80)34(58)17-19-45(76)77)55(87)70-38(22-29(2)3)51(83)69-41(25-43(59)74)53(85)71-42(28-73)54(86)67-39(23-31-12-7-6-8-13-31)49(81)64-27-44(75)65-36(18-20-46(78)79)50(82)68-40(24-32-26-63-35-15-10-9-14-33(32)35)52(84)66-37(56(88)89)16-11-21-62-57(60)61/h6-10,12-15,26,29-30,34,36-42,...
BFAFHPXTOPOADI-JDCSUVISSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C57H83N15O17
null
null
(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]acetamido}-4-carboxybutanamido]-3-(1H-indol-3-yl)propanamido]-5-carbamimidamidopentanoic acid
null
null
null
InChI=1S/C23H17ClF4N2O5/c1-33-9-8-30-21(32)18(19(31)20(24)29-30)17-11-4-2-6-15(34-22(25)26)13(11)10-14-12(17)5-3-7-16(14)35-23(27)28/h2-7,10,22-23,31H,8-9H2,1H3
BFAIZWFUVGWQNI-UHFFFAOYSA-N
COCCN1N=C(Cl)C(O)=C(C1=O)C1=C2C=CC=C(OC(F)F)C2=CC2=C1C=CC=C2OC(F)F
C23H17ClF4N2O5
null
null
4-[4,5-bis(difluoromethoxy)anthracen-9-yl]-6-chloro-5-hydroxy-2-(2-methoxyethyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C27H44O3/c1-3-5-7-9-10-11-13-23-14-16-24(17-15-23)27(28)30-26-20-18-25(19-21-26)29-22-12-8-6-4-2/h18-21,23-24H,3-17,22H2,1-2H3/t23-,24-
BFAKFEHUWVKJFA-RQNOJGIXSA-N
CCCCCCCC[C@H]1CC[C@@H](CC1)C(=O)OC1=CC=C(OCCCCCC)C=C1
C27H44O3
CCCCCCCCC1CCC(CC1)C(=O)OC1=CC=C(OCCCCCC)C=C1
null
4-(hexyloxy)phenyl (1s,4r)-4-octylcyclohexane-1-carboxylate
null
null
null
InChI=1S/C30H42N6O4S/c1-5-20(2)26(35-29(38)28(31)25-15-32-19-33-25)17-36(16-22-11-8-10-21-9-6-7-12-23(21)22)18-27(37)34-24(13-14-41-4)30(39)40-3/h6-12,15,19-20,24,26,28H,5,13-14,16-18,31H2,1-4H3,(H,32,33)(H,34,37)(H,35,38)/t20-,24-,26+,28?/m0/s1
BFAKKBVQVRCCLS-DMHUBWSYSA-N
CC[C@H](C)[C@@H](CN(CC1=CC=CC2=CC=CC=C21)CC(=O)N[C@@H](CCSC)C(=O)OC)NC(=O)C(C3=CN=CN3)N
C30H42N6O4S
CCC(C)C(CN(CC1=CC=CC2=CC=CC=C21)CC(=O)NC(CCSC)C(=O)OC)NC(=O)C(C3=CN=CN3)N
methyl (2S)-2-[[2-[[(2S,3S)-2-[[2-amino-2-(1H-imidazol-5-yl)acetyl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-4-methylsulfanylbutanoate
methyl (2S)-2-(2-{[(2S,3S)-2-[2-amino-2-(1H-imidazol-4-yl)acetamido]-3-methylpentyl][(naphthalen-1-yl)methyl]amino}acetamido)-4-(methylsulfanyl)butanoate
null
null
null
InChI=1S/C46H83N15O13/c1-22(2)20-29(39(67)56-28(45(73)74)15-16-32(48)63)57-43(71)36(25(7)62)60-38(66)27(13-10-18-53-46(51)52)54-40(68)30(21-33(49)64)58-42(70)35(24(5)6)59-37(65)26(12-8-9-17-47)55-41(69)31-14-11-19-61(31)44(72)34(50)23(3)4/h22-31,34-36,62H,8-21,47,50H2,1-7H3,(H2,48,63)(H2,49,64)(H,54,68)(H,55,69)(H,56,6...
BFAQBHFJZKCPFU-DQXBUVBBSA-N
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)C(C)C)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C46H83N15O13
null
null
(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-2-yl]formamido}hexanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-3-hydroxybutanamido]-4-methylpentanamido]-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C2H5ClO5S2.K/c3-9(4,5)1-2-10(6,7)8;/h1-2H2,(H,6,7,8);
BFAUVFSLTLNMQV-UHFFFAOYSA-N
[K].O[S](=O)(=O)CC[S](Cl)(=O)=O
C2H5ClKO5S2
null
null
2-(chlorosulfonyl)ethane-1-sulfonic acid potassium
null
null
null
InChI=1S/C21H12ClFO6/c1-10-2-7-13(22)20-16(10)18(25)19(26)21(29-20)17(24)14-8-9-15(28-14)27-12-5-3-11(23)4-6-12/h2-9,26H,1H3
BFAZKGOQYOFMFN-UHFFFAOYSA-N
CC1=C2C(=O)C(O)=C(OC2=C(Cl)C=C1)C(=O)C1=CC=C(OC2=CC=C(F)C=C2)O1
C21H12ClFO6
null
null
8-chloro-2-[5-(4-fluorophenoxy)furan-2-carbonyl]-3-hydroxy-5-methyl-4H-chromen-4-one
null
null
null
InChI=1S/C10H8O6S.Na/c11-9(10(12)17(13,14)15)8-5-6-3-1-2-4-7(6)16-8;/h1-5,10,12H,(H,13,14,15);
BFBABWBBTBNVAS-UHFFFAOYSA-N
[Na].OC(C(=O)C1=CC2=CC=CC=C2O1)[S](O)(=O)=O
C10H8NaO6S
null
null
2-(1-benzofuran-2-yl)-1-hydroxy-2-oxoethane-1-sulfonic acid sodium
null
null
null
InChI=1S/C23H19FN4O3S/c1-5-15-7-6-8-18(28-23(29)27(3)25-26-28)17(15)12-31-19-10-9-16(11-14(19)2)22-21(24)20(30-4)13-32-22/h1,6-11,13H,12H2,2-4H3
BFBASTKSKMJUSQ-UHFFFAOYSA-N
COC1=CSC(=C1F)C1=CC(C)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C23H19FN4O3S
null
null
1-(3-ethynyl-2-{[4-(3-fluoro-4-methoxythiophen-2-yl)-2-methylphenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null