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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/C22H31NO3/c1-21(2,3)26-20(24)23-12-11-22-10-6-5-7-17(22)19(23)13-15-8-9-16(25-4)14-18(15)22/h8-9,14,17,19H,5-7,10-13H2,1-4H3/t17-,19+,22+/m0/s1
BETOHBDVPDOPPD-LRXVAGHRSA-N
[H][C@@]12CC3=CC=C(OC)C=C3[C@]3(CCCC[C@@]13[H])CCN2C(=O)OC(C)(C)C
C22H31NO3
null
null
tert-butyl (1R,9R,10R)-4-methoxy-17-azatetracyclo[7.5.3.0¹,¹⁰.0²,⁷]heptadeca-2,4,6-triene-17-carboxylate
null
null
null
InChI=1S/C21H32O6/c1-15-14-18(25-3)21(26-4)20(24)19(15)17(23)12-10-8-6-5-7-9-11-13-27-16(2)22/h14,24H,5-13H2,1-4H3
BETSFLBGTVSIHA-UHFFFAOYSA-N
CC1=CC(=C(C(=C1C(=O)CCCCCCCCCOC(=O)C)O)OC)OC
C21H32O6
CC1=CC(=C(C(=C1C(=O)CCCCCCCCCOC(=O)C)O)OC)OC
[10-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)-10-oxodecyl] acetate
10-(2-hydroxy-3,4-dimethoxy-6-methylphenyl)-10-oxodecyl acetate
null
null
null
InChI=1S/C26H24F3NO4/c1-18(20-13-7-3-8-14-20)24(31)34-22(21-15-9-4-10-16-21)23(26(27,28)29)30-25(32)33-17-19-11-5-2-6-12-19/h2-16,18,22-23H,17H2,1H3,(H,30,32)/t18-,22+,23+/m0/s1
BEUANPRXZZNUOH-CDNPAEQRSA-N
C[C@H](C(=O)O[C@@H]([C@@H](NC(=O)OCC1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1)C1=CC=CC=C1
C26H24F3NO4
CC(C(=O)OC(C(NC(=O)OCC1=CC=CC=C1)C(F)(F)F)C1=CC=CC=C1)C1=CC=CC=C1
null
(1R,2R)-2-{[(benzyloxy)carbonyl]amino}-3,3,3-trifluoro-1-phenylpropyl (2S)-2-phenylpropanoate
null
null
null
InChI=1S/C21H21N3O3S/c1-15-13-16(2)24(22-15)21(25)11-10-18(17-7-4-3-5-8-17)19(14-23(26)27)20-9-6-12-28-20/h3-13,18-19H,14H2,1-2H3/b11-10+/t18-,19+/m0/s1
BEUAOQVCFJNJLA-VIBWXPCQSA-N
CC1=NN(C(=O)\C=C\[C@H]([C@@H](C[N](=O)=O)C2=CC=CS2)C2=CC=CC=C2)C(C)=C1
C21H21N3O3S
null
null
(2E,4R,5S)-1-(3,5-dimethyl-1H-pyrazol-1-yl)-6-nitro-4-phenyl-5-(thiophen-2-yl)hex-2-en-1-one
null
null
null
InChI=1S/C14H25N3O4/c1-13(2,3)21-12(18)9-11-8-10(6-7-16-17-15)19-14(4,5)20-11/h10-11H,6-9H2,1-5H3
BEUGOCAGDJJKPB-UHFFFAOYSA-N
CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN=[N+]=[N-])C
C14H25N3O4
CC1(OC(CC(O1)CC(=O)OC(C)(C)C)CCN=[N+]=[N-])C
tert-butyl 2-[6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
tert-butyl 2-[6-(2-azidoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate
null
null
null
InChI=1S/C18H29N3O4/c1-8-18(2,3)19-12-13-9-14(24-16(22)20(4)5)11-15(10-13)25-17(23)21(6)7/h9-11,19H,8,12H2,1-7H3
BEUGRGNNGGGJCA-UHFFFAOYSA-N
CCC(C)(C)NCC1=CC(OC(=O)N(C)C)=CC(OC(=O)N(C)C)=C1
C18H29N3O4
null
null
3-[(dimethylcarbamoyl)oxy]-5-{[(2-methylbutan-2-yl)amino]methyl}phenyl N,N-dimethylcarbamate
null
null
null
InChI=1S/C28H29NS2/c1-3-21-14-16-26(22(4-2)20-21)30-19-18-28(29-24-11-6-5-7-12-24)31-27-17-15-23-10-8-9-13-25(23)27/h5-14,16,18-20,27H,3-4,15,17H2,1-2H3/b19-18+,29-28?
BEUHLAPHJBALTE-BIIJDBHMSA-N
CCC1=CC(CC)=C(S\C=C\C(SC2CCC3=CC=CC=C23)=NC2=CC=CC=C2)C=C1
C28H29NS2
null
null
(2E)-3-[(2,4-diethylphenyl)sulfanyl]-1-(2,3-dihydro-1H-inden-1-ylsulfanyl)-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C17H18BrNO2/c1-10-3-6-12(8-14(10)18)15-9-13(17(20)21-2)16(19-15)7-11-4-5-11/h3,6,8-9,11,19H,4-5,7H2,1-2H3
BEUKTJFUWWQOAY-UHFFFAOYSA-N
CC1=C(C=C(C=C1)C2=CC(=C(N2)CC3CC3)C(=O)OC)Br
C17H18BrNO2
CC1=C(C=C(C=C1)C2=CC(=C(N2)CC3CC3)C(=O)OC)Br
methyl 5-(3-bromo-4-methylphenyl)-2-(cyclopropylmethyl)-1H-pyrrole-3-carboxylate
methyl 5-(3-bromo-4-methylphenyl)-2-(cyclopropylmethyl)-1H-pyrrole-3-carboxylate
null
null
null
InChI=1S/C69H119N23O21S2/c1-10-33(6)51(65(111)83-40(19-20-49(95)96)58(104)82-38(15-11-21-77-68(73)74)57(103)84-42(26-32(4)5)62(108)90-52(36(9)93)53(72)99)89-59(105)39(16-12-22-78-69(75)76)81-54(100)35(8)80-60(106)41(25-31(2)3)85-63(109)45(30-115)88-61(107)43(28-50(97)98)86-64(110)46-17-13-23-91(46)67(113)47-18-14-24-92...
BEULTFPYOXYZIM-UJGMZFPYSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(N)=O
C69H119N23O21S2
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]propanamido]-3-carbamoylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-carboxypropanamido]-3-sulfanylpropanamido]-4-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-3...
null
null
null
InChI=1S/C17H19ClN2O3/c1-10-6-16(18)13(15(9-22-4)17(21)23-5)7-12(10)14-8-19-20(3)11(14)2/h6-9H,1-5H3/b15-9+
BEURQSPIDHKSHC-OQLLNIDSSA-N
CO\C=C(\C(=O)OC)C1=C(Cl)C=C(C)C(=C1)C1=C(C)N(C)N=C1
C17H19ClN2O3
null
null
methyl (2E)-2-[2-chloro-5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-methylphenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C14H9FIN5O2S/c1-20-13(15)7-14(19-20)24(22,23)21-12(4-5-18-21)9-2-3-11(16)10(6-9)8-17/h2-7H,1H3
BEUSOFLKALPODZ-UHFFFAOYSA-N
CN1N=C(C=C1F)[S](=O)(=O)N1N=CC=C1C1=CC(C#N)=C(I)C=C1
C14H9FIN5O2S
null
null
5-{1-[(5-fluoro-1-methyl-1H-pyrazol-3-yl)sulfonyl]-1H-pyrazol-5-yl}-2-iodobenzonitrile
null
null
null
InChI=1S/C21H25N3O6S/c1-15(20(23-28-4)31-18-12-10-17(26-2)11-13-18)30-22-14-16-8-6-7-9-19(16)24(29-5)21(25)27-3/h6-15H,1-5H3
BEUUUUWDPPUHNS-UHFFFAOYSA-N
CON=C(SC1=CC=C(OC)C=C1)C(C)ON=CC1=C(C=CC=C1)N(OC)C(=O)OC
C21H25N3O6S
null
null
methyl N-methoxy-N-(2-{4-[(4-methoxyphenyl)sulfanyl]-5-methyl-2,6-dioxa-3,7-diazaocta-3,7-dien-8-yl}phenyl)carbamate
null
null
null
InChI=1S/C24H19ClFN3O2S/c1-2-20(31)27-14-7-8-29(12-14)24-18-11-19(25)21(22(26)23(18)28-32-24)17-10-15(30)9-13-5-3-4-6-16(13)17/h2-6,9-11,14,30H,1,7-8,12H2,(H,27,31)/t14-/m1/s1
BEUVCOCRYVKQKX-CQSZACIVSA-N
C=CC(=O)N[C@@H]1CCN(C1)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl
C24H19ClFN3O2S
C=CC(=O)NC1CCN(C1)C2=C3C=C(C(=C(C3=NS2)F)C4=CC(=CC5=CC=CC=C54)O)Cl
N-[(3R)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]pyrrolidin-3-yl]prop-2-enamide
N-[(3R)-1-[5-chloro-7-fluoro-6-(3-hydroxynaphthalen-1-yl)-2,1-benzothiazol-3-yl]pyrrolidin-3-yl]prop-2-enamide
null
null
null
InChI=1S/C33H23Cl3F3N9O8/c34-20-11-19(33(37,38)39)12-21(35)27(20)48-28(26(18-5-6-18)22(13-40)43-48)42-32(51)56-31(55-30(50)23-3-1-2-8-46(23)52)29(49)45-10-9-44(25(45)16-47(53)54)15-17-4-7-24(36)41-14-17/h1-4,7-8,11-12,14,16,18,31H,5-6,9-10,15H2,(H,42,51)/b25-16+
BEUVIHRZZPRQES-PCLIKHOPSA-N
FC(F)(F)C1=CC(Cl)=C(N2N=C(C#N)C(C3CC3)=C2NC(=O)OC(OC(=O)C2=CC=CC=[N]2=O)C(=O)N2CCN(CC3=CN=C(Cl)C=C3)\C2=C/[N](=O)=O)C(Cl)=C1
C33H23Cl3F3N9O8
null
null
2-[(2E)-3-[(6-chloropyridin-3-yl)methyl]-2-(nitromethylidene)imidazolidin-1-yl]-1-[({3-cyano-4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-oxoethyl 1-oxo-1λ⁵-pyridine-2-carboxylate
null
null
null
InChI=1S/C25H24ClF3N4O4/c26-21-4-2-1-3-20(21)22-30-23(37-31-22)18-13-17(16-5-7-19(8-6-16)36-25(27,28)29)14-33(15-18)24(34)32-9-11-35-12-10-32/h1-8,17-18H,9-15H2/t17-,18+/m0/s1
BEUZYJBIVPRAMD-ZVOYONDMSA-N
FC(F)(F)OC1=CC=C(C=C1)[C@H]1C[C@H](CN(C1)C(=O)N1CCOCC1)C1=NC(=NO1)C1=C(Cl)C=CC=C1
C25H24ClF3N4O4
FC(F)(F)OC1=CC=C(C=C1)C1CC(CN(C1)C(=O)N1CCOCC1)C1=NC(=NO1)C1=C(Cl)C=CC=C1
null
4-[(3R,5R)-3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]morpholine
null
null
null
InChI=1S/C23H23ClF2N4O2/c1-32-23(31)27-18-7-9-29(10-8-18)13-15-14-30(19-4-2-3-16(24)11-19)28-22(15)20-6-5-17(25)12-21(20)26/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,27,31)
BEVDAPKSSJAKLY-UHFFFAOYSA-N
COC(=O)NC1CCN(CC2=CN(N=C2C2=C(F)C=C(F)C=C2)C2=CC(Cl)=CC=C2)CC1
C23H23ClF2N4O2
null
null
methyl N-(1-{[1-(3-chlorophenyl)-3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)carbamate
null
null
null
InChI=1S/C20H19Br3N2O4/c1-20(2,3)29-19(27)28-15-9-24-25(4)18(26)17(15)16-12-7-10(21)8-14(23)11(12)5-6-13(16)22/h7-9H,5-6H2,1-4H3
BEVDYRBMXFTNQE-UHFFFAOYSA-N
CN1N=CC(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(Br)CCC2=C(Br)C=C(Br)C=C12
C20H19Br3N2O4
null
null
tert-butyl 1-methyl-6-oxo-5-(2,5,7-tribromo-3,4-dihydronaphthalen-1-yl)-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C44H26N4/c45-27-28-16-18-33(19-17-28)43-46-42(32-9-2-1-3-10-32)47-44(48-43)35-12-6-11-34(26-35)36-14-7-15-39-38(36)25-24-31-23-22-30-21-20-29-8-4-5-13-37(29)40(30)41(31)39/h1-26H
BEVFQTZMOJGCAG-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC(=C1)C1=C2C=CC3=CC=C4C=CC5=CC=CC=C5C4=C3C2=CC=C1
C44H26N4
null
null
4-[4-(3-{naphtho[2,1-c]phenanthren-7-yl}phenyl)-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
null
null
null
InChI=1S/C20H16BrFN4O3S/c1-25-20(27)26(24-23-25)16-9-14(22)10-17(28-2)15(16)11-29-19-7-6-18(30-19)12-4-3-5-13(21)8-12/h3-10H,11H2,1-2H3
BEVGOYAZZOROSX-UHFFFAOYSA-N
COC1=CC(F)=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(S1)C1=CC(Br)=CC=C1
C20H16BrFN4O3S
null
null
1-[2-({[5-(3-bromophenyl)thiophen-2-yl]oxy}methyl)-5-fluoro-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C44H85N17O10/c1-25(2)33(41(69)61-34(26(3)62)42(70)71)60-40(68)30(15-6-9-21-47)57-38(66)31(17-11-23-53-43(48)49)59-39(67)32(18-12-24-54-44(50)51)58-37(65)29(14-5-8-20-46)56-36(64)28(13-4-7-19-45)55-35(63)27-16-10-22-52-27/h25-34,52,62H,4-24,45-47H2,1-3H3,(H,55,63)(H,56,64)(H,57,66)(H,58,65)(H,59,67)(H,60,68)(H,...
BEVGQORDENNWIX-RHVZFCAWSA-N
CC(C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C44H85N17O10
null
null
(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{[(2S)-pyrrolidin-2-yl]formamido}hexanamido]hexanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]hexanamido]-3-methylbutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C17H12F6N6O4S/c1-2-34(31,32)14-13(26-10-5-24-9(6-28(10)14)17(21,22)23)29-7-11-25-12(33-8-16(18,19)20)3-4-27(11)15(29)30/h3-7H,2,8H2,1H3
BEVGRNDBDPYLEE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(=CN12)C(F)(F)F)N1C=C2N=C(OCC(F)(F)F)C=CN2C1=O
C17H12F6N6O4S
null
null
7-[3-(ethanesulfonyl)-6-(trifluoromethyl)imidazo[1,2-a]pyrazin-2-yl]-2-(2,2,2-trifluoroethoxy)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C21H17F4N3O4S/c1-9-7-12-11(5-4-6-14(12)32-20(22)23)15(18(9)33-21(24)25)16-17(31-10(2)29)13(8-26)27-28(3)19(16)30/h4-6,9,20-21H,7H2,1-3H3
BEVHMAZHHBNCKA-UHFFFAOYSA-N
CC1CC2=C(OC(F)F)C=CC=C2C(=C1SC(F)F)C1=C(OC(C)=O)C(=NN(C)C1=O)C#N
C21H17F4N3O4S
null
null
3-cyano-5-[5-(difluoromethoxy)-2-[(difluoromethyl)sulfanyl]-3-methyl-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C15H18O3S/c1-4-18-15(17)11(2)10-13(19-3)14(16)12-8-6-5-7-9-12/h5-9,13H,2,4,10H2,1,3H3
BEVHXGJHODFUNR-UHFFFAOYSA-N
CCOC(=O)C(=C)CC(SC)C(=O)C1=CC=CC=C1
C15H18O3S
null
null
ethyl 2-methylidene-4-(methylsulfanyl)-5-oxo-5-phenylpentanoate
null
null
null
InChI=1S/C12H12N4O3S2/c1-2-19-11(18)7-5-20-12(13-7)14-10(17)9-8(6-3-4-6)15-16-21-9/h5-6H,2-4H2,1H3,(H,13,14,17)
BEVIXNIWESOKHE-UHFFFAOYSA-N
CCOC(=O)C1=CSC(NC(=O)C2=C(N=NS2)C2CC2)=N1
C12H12N4O3S2
null
null
ethyl 2-(4-cyclopropyl-1,2,3-thiadiazole-5-amido)-1,3-thiazole-4-carboxylate
null
null
null
InChI=1S/C26H30F2N2O5/c1-6-34-11-7-10-30-22(16-8-9-18(27)19(28)12-16)29-14-17(23(30)32)24(33)35-21-13-20(31)25(2,3)15-26(21,4)5/h8-9,12-14H,6-7,10-11,15H2,1-5H3
BEVLONTVBMUDFN-UHFFFAOYSA-N
CCOCCCN1C(=O)C(=CN=C1C1=CC(F)=C(F)C=C1)C(=O)OC1=CC(=O)C(C)(C)CC1(C)C
C26H30F2N2O5
null
null
4,4,6,6-tetramethyl-3-oxocyclohex-1-en-1-yl 2-(3,4-difluorophenyl)-1-(3-ethoxypropyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C27H38O4S/c1-20(11-10-12-22(3)26(28)31-6)15-17-23-18-16-21(2)25(27(23,4)5)19-32(29,30)24-13-8-7-9-14-24/h7-9,12-16,23,25H,10-11,17-19H2,1-6H3/b20-15+,22-12+/t23-,25-/m1/s1
BEVOWSSGLOVIEG-WPSQUKKSSA-N
COC(=O)C(\C)=C\CC\C(C)=C\C[C@@H]1CC=C(C)[C@@H](C[S](=O)(=O)C2=CC=CC=C2)C1(C)C
C27H38O4S
COC(=O)C(C)=CCCC(C)=CCC1CC=C(C)C(CS(=O)(=O)C2=CC=CC=C2)C1(C)C
null
methyl (2E,6E)-8-[(1R,5R)-5-[(benzenesulfonyl)methyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dienoate
null
null
null
InChI=1S/C44H27N3O/c1-3-13-28(14-4-1)41-31-17-7-12-22-36(31)47-37-24-23-30(27-40(37)48-44(41)47)46-35-21-11-9-19-33(35)43-39(46)26-25-38-42(43)32-18-8-10-20-34(32)45(38)29-15-5-2-6-16-29/h1-27H
BEVPECNEYLZEDS-UHFFFAOYSA-N
O1C2=CC(=CC=C2N2C1=C(C1=CC=CC=C21)C1=CC=CC=C1)N1C2=CC=CC=C2C2=C1C=CC1=C2C2=CC=CC=C2N1C1=CC=CC=C1
C44H27N3O
null
null
10-phenyl-5-{8-phenyl-5H,8H-indolo[2,3-c]carbazol-5-yl}-8-oxa-1-azatetracyclo[7.7.0.0²,⁷.0¹¹,¹⁶]hexadeca-2,4,6,9,11,13,15-heptaene
null
null
null
InChI=1S/C16H14ClFN2O5/c1-23-5-4-10-12-9(14(21)25-15(10)22)2-3-11(18)13(12)24-16-19-6-8(17)7-20-16/h2-3,6-7,10,15,22H,4-5H2,1H3
BEVPGEFXRLESGF-UHFFFAOYSA-N
COCCC1C(O)OC(=O)C2=CC=C(F)C(OC3=NC=C(Cl)C=N3)=C12
C16H14ClFN2O5
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-6-fluoro-3-hydroxy-4-(2-methoxyethyl)-3,4-dihydro-1H-2-benzopyran-1-one
null
null
null
InChI=1S/C24H28Cl2N8O3/c1-4-29-13-22(35)33(3)15-6-8-20(18(26)10-15)31-23(36)21-9-14(12-30-24(37)28-2)32-34(21)16-5-7-17(25)19(27)11-16/h5-11,29H,4,12-13,27H2,1-3H3,(H,31,36)(H2,28,30,37)
BEVPJSFMSJTOGX-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC(Cl)=C(NC(=O)C2=CC(CNC(=O)NC)=NN2C2=CC(N)=C(Cl)C=C2)C=C1
C24H28Cl2N8O3
CCNCC(=O)N(C)C1=CC(Cl)=C(NC(=O)C2=CC(CNC(=O)NC)=NN2C2=CC(N)=C(Cl)C=C2)C=C1
null
1-(3-amino-4-chlorophenyl)-N-{2-chloro-4-[2-(ethylamino)-N-methylacetamido]phenyl}-3-{[(methylcarbamoyl)amino]methyl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H24BN3O2/c1-20(2)21(3,4)27-22(26-20)18-12-8-9-16(13-18)14-25-15-19(23-24-25)17-10-6-5-7-11-17/h5-13,15H,14H2,1-4H3
BEVWQQOMEJLFFF-UHFFFAOYSA-N
CC1(C)OB(OC1(C)C)C1=CC(CN2C=C(N=N2)C2=CC=CC=C2)=CC=C1
C21H24BN3O2
null
null
4-phenyl-1-{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}-1H-1,2,3-triazole
null
null
null
InChI=1S/C17H26BrF5N2OS/c1-6-13(12-10-24-25(11-12)14(3,4)5)15(18,7-2)27(26)9-8-16(19,20)17(21,22)23/h10-11,13H,6-9H2,1-5H3
BEWBIYLMAORXMN-UHFFFAOYSA-N
CCC(C1=CN(N=C1)C(C)(C)C)C(Br)(CC)[S](=O)CCC(F)(F)C(F)(F)F
C17H26BrF5N2OS
null
null
4-[4-bromo-4-(3,3,4,4,4-pentafluorobutanesulfinyl)hexan-3-yl]-1-tert-butyl-1H-pyrazole
null
null
null
InChI=1S/C40H40N4O4/c1-8-28-13-17-30(18-14-28)36(45)43(44(40(4,5)6)37(46)33-22-26(2)21-27(3)23-33)38(31-19-15-29(25-41)16-20-31)48-39(47)35-24-32-11-9-10-12-34(32)42(35)7/h9-24,38H,8H2,1-7H3
BEWCNLJQKXXBCL-UHFFFAOYSA-N
CCC1=CC=C(C=C1)C(=O)N(C(OC(=O)C1=CC2=CC=CC=C2N1C)C1=CC=C(C=C1)C#N)N(C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C
C40H40N4O4
null
null
[N-tert-butyl-1-(3,5-dimethylphenyl)-N'-(4-ethylbenzoyl)formohydrazido](4-cyanophenyl)methyl 1-methyl-1H-indole-2-carboxylate
null
null
null
InChI=1S/C15H9Cl2F3N4/c1-7-2-9(19)12(10(20)3-7)13-14(17)23-11(4-18)24(13)15-21-5-8(16)6-22-15/h2-3,5-6H,4H2,1H3
BEWFUIVUEGFXNR-UHFFFAOYSA-N
CC1=CC(F)=C(C2=C(Cl)N=C(CF)N2C2=NC=C(Cl)C=N2)C(F)=C1
C15H9Cl2F3N4
null
null
5-chloro-2-[4-chloro-5-(2,6-difluoro-4-methylphenyl)-2-(fluoromethyl)-1H-imidazol-1-yl]pyrimidine
null
null
null
InChI=1S/C24H28F4N2O/c25-18-12-11-16-22-17(18)13-19(24(26,27)28)30(22)21(15-9-5-2-6-10-15)20(29-23(16)31)14-7-3-1-4-8-14/h11-15,20-21H,1-10H2,(H,29,31)
BEWGONXQMJEAOY-UHFFFAOYSA-N
FC1=C2C=C(N3C(C4CCCCC4)C(NC(=O)C(C=C1)=C23)C1CCCCC1)C(F)(F)F
C24H28F4N2O
FC1=C2C=C(N3C(C4CCCCC4)C(NC(=O)C(C=C1)=C23)C1CCCCC1)C(F)(F)F
null
11,12-dicyclohexyl-5-fluoro-2-(trifluoromethyl)-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraen-9-one
null
null
null
InChI=1S/C24H23Cl4N3O3/c1-31(2)10-4-5-11-34-16-12-17(25)20(18(26)13-16)21-19(22(27)29-30-23(21)28)14-6-8-15(9-7-14)24(32)33-3/h6-9,12-13H,4-5,10-11H2,1-3H3
BEWHIGPJHSZOHG-UHFFFAOYSA-N
COC(=O)C1=CC=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=C(OCCCCN(C)C)C=C1Cl
C24H23Cl4N3O3
null
null
methyl 4-(3,6-dichloro-5-{2,6-dichloro-4-[4-(dimethylamino)butoxy]phenyl}pyridazin-4-yl)benzoate
null
null
null
InChI=1S/C26H30Cl2F3NS2/c1-4-5-6-7-8-18(2)19(3)34-25(15-16-33-24-17-21(27)11-14-23(24)28)32-22-12-9-20(10-13-22)26(29,30)31/h9-19H,4-8H2,1-3H3/b16-15-,32-25?
BEWKRZKKLJKASR-TWENHZLWSA-N
CCCCCCC(C)C(C)SC(\C=C/SC1=C(Cl)C=CC(Cl)=C1)=NC1=CC=C(C=C1)C(F)(F)F
C26H30Cl2F3NS2
null
null
(2Z)-3-[(2,5-dichlorophenyl)sulfanyl]-1-[(3-methylnonan-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H16F4N6O4S/c1-27-15-14(16(32)29(3)18(27)33)30(19(34)28(15)2)7-13(31)26-17-25-12(8-35-17)9-4-5-10(11(21)6-9)20(22,23)24/h4-6,8H,7H2,1-3H3,(H,25,26,31)
BEWOYZXQDNVZAJ-UHFFFAOYSA-N
CN1C2=C(C(=O)N(C1=O)C)N(C(=O)N2C)CC(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)C(F)(F)F)F
C20H16F4N6O4S
CN1C2=C(C(=O)N(C1=O)C)N(C(=O)N2C)CC(=O)NC3=NC(=CS3)C4=CC(=C(C=C4)C(F)(F)F)F
N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-2-(1,3,9-trimethyl-2,6,8-trioxopurin-7-yl)acetamide
N-{4-[3-fluoro-4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl}-2-(1,3,9-trimethyl-2,6,8-trioxo-2,3,6,7,8,9-hexahydro-1H-purin-7-yl)acetamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0001505","CHEMONTID:0000279","CHEMONTID:0003282","CHEMONTID:0000291","CHEMONTID:0002634","CHEMONTID:0001100","CHEMONTID:0002311","CHEMONTID:0001031","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:000413...
{"wo":1}
null
InChI=1S/C20H23F3N4O2/c1-4-20(19(28)24-7-6-13-11-27(5-2)25-12(13)3)10-17(26-29-20)15-8-14(21)9-16(22)18(15)23/h8-9,11H,4-7,10H2,1-3H3,(H,24,28)
BEWQNCDASOOKEP-UHFFFAOYSA-N
CCN1C=C(CCNC(=O)C2(CC)CC(=NO2)C2=C(F)C(F)=CC(F)=C2)C(C)=N1
C20H23F3N4O2
null
null
5-ethyl-N-[2-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethyl]-3-(2,3,5-trifluorophenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C22H31Cl2N3O/c1-8-13(2)16(5)19-20(22(24)26-25-21(19)23)18-14(3)11-17(12-15(18)4)28-10-9-27(6)7/h11-13,16H,8-10H2,1-7H3/t13-,16?/m0/s1
BEWYLYRESYMXPS-KNVGNIICSA-N
CC[C@H](C)C(C)C1=C(Cl)N=NC(Cl)=C1C1=C(C)C=C(OCCN(C)C)C=C1C
C22H31Cl2N3O
null
null
[2-(4-{3,6-dichloro-5-[(3S)-3-methylpentan-2-yl]pyridazin-4-yl}-3,5-dimethylphenoxy)ethyl]dimethylamine
null
null
null
InChI=1S/C46H68N10O13S/c1-5-25(4)38(54-41(63)32(22-57)53-39(61)28(47)14-15-37(59)60)43(65)51-30(19-26-20-48-29-11-7-6-10-27(26)29)40(62)52-31(18-24(2)3)44(66)55-16-8-12-34(55)42(64)49-21-36(58)50-33(23-70)45(67)56-17-9-13-35(56)46(68)69/h6-7,10-11,20,24-25,28,30-35,38,48,57,70H,5,8-9,12-19,21-23,47H2,1-4H3,(H,49,64)(H,...
BEWZYUZKAPJDQK-USAZUIJWSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=O
C46H68N10O13S
null
null
(2S)-1-[(2R)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-hydroxypropanamido]-3-methylpentanamido]-3-(1H-indol-3-yl)propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
null
null
null
InChI=1S/C23H16I2O3/c24-16-11-17-18(13-20(26)14-7-3-1-4-8-14)23(28-22(17)19(25)12-16)21(27)15-9-5-2-6-10-15/h1-12,18,23H,13H2/t18-,23-/m0/s1
BEXDKPQYKWYFNY-MBSDFSHPSA-N
IC1=CC(I)=C2O[C@@H]([C@@H](CC(=O)C3=CC=CC=C3)C2=C1)C(=O)C1=CC=CC=C1
C23H16I2O3
IC1=CC(I)=C2OC(C(CC(=O)C3=CC=CC=C3)C2=C1)C(=O)C1=CC=CC=C1
null
2-[(2S,3S)-2-benzoyl-5,7-diiodo-2,3-dihydro-1-benzofuran-3-yl]-1-phenylethan-1-one
null
null
null
InChI=1S/C16H22O4/c1-19-14-7-6-12(11-17)15(20-2)13(14)10-16(18)8-4-3-5-9-16/h6-7,11,18H,3-5,8-10H2,1-2H3
BEXFVPBAXJBAMO-UHFFFAOYSA-N
COC1=CC=C(C=O)C(OC)=C1CC1(O)CCCCC1
C16H22O4
null
null
3-[(1-hydroxycyclohexyl)methyl]-2,4-dimethoxybenzaldehyde
null
null
null
InChI=1S/C46H52N10O7/c1-4-39(57)49-30-10-12-31(13-11-30)56-42(60)23-28(2)34-25-48-46(52-43(34)56)50-36-15-14-32(24-38(36)63-3)54-21-19-53(20-22-54)27-41(59)47-18-6-8-29-7-5-9-33-35(29)26-55(45(33)62)37-16-17-40(58)51-44(37)61/h5,7,9,14-15,23-25,30-31,37H,4,10-13,16-22,26-27H2,1-3H3,(H,47,59)(H,49,57)(H,48,50,52)(H,51,5...
BEXJBTYFGCEKBT-LVPHIQPISA-N
CCC(=O)N[C@H]1CC[C@H](CC1)N1C(=O)C=C(C)C2=CN=C(NC3=C(OC)C=C(C=C3)N3CCN(CC(=O)NCC#CC4=C5CN(C6CCC(=O)NC6=O)C(=O)C5=CC=C4)CC3)N=C12
C46H52N10O7
null
null
N-[(1s,4s)-4-{2-[(4-{4-[({3-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl]prop-2-yn-1-yl}carbamoyl)methyl]piperazin-1-yl}-2-methoxyphenyl)amino]-5-methyl-7-oxo-7H,8H-pyrido[2,3-d]pyrimidin-8-yl}cyclohexyl]propanamide
null
null
null
InChI=1S/C17H14Cl3NO6/c18-6-14(23)21-7-9-5-10(1-2-11(9)22)27-13-4-3-12(16(19)17(13)20)26-8-15(24)25/h1-5,22H,6-8H2,(H,21,23)(H,24,25)
BEXKLCOHGLBFMU-UHFFFAOYSA-N
OC(=O)COC1=C(Cl)C(Cl)=C(OC2=CC(CNC(=O)CCl)=C(O)C=C2)C=C1
C17H14Cl3NO6
null
null
2-(2,3-dichloro-4-{3-[(2-chloroacetamido)methyl]-4-hydroxyphenoxy}phenoxy)acetic acid
null
null
null
InChI=1S/C24H22O2/c25-23-17-7-3-4-8-18(17)24(26)22(23)21-16-6-2-1-5-13(16)12-19-14-9-10-15(11-14)20(19)21/h1-8,14-15,19-22H,9-12H2/t14?,15?,19-,20+,21-/m0/s1
BEXLKHDKZDUWIP-PHROOOQKSA-N
[H]C12CCC([H])(C1)[C@@]1([H])[C@@H](C3C(=O)C4=CC=CC=C4C3=O)C3=CC=CC=C3C[C@@]21[H]
C24H22O2
null
null
2-[(2R,3S,11S)-tetracyclo[10.2.1.0²,¹¹.0⁴,⁹]pentadeca-4,6,8-trien-3-yl]-2,3-dihydro-1H-indene-1,3-dione
null
null
null
InChI=1S/C28H33NO5/c1-20(2)28(31)23(17-29)9-6-8-12-27(34-21(3)30)26-11-7-5-10-24(26)19-33-18-22-13-15-25(32-4)16-14-22/h5-11,13-16,20,27-28,31H,12,18-19H2,1-4H3/b8-6+,23-9?
BEXMUXQLDDBLRJ-IGZWKGEVSA-N
COC1=CC=C(COCC2=C(C=CC=C2)C(C\C=C\C=C(C#N)C(O)C(C)C)OC(C)=O)C=C1
C28H33NO5
null
null
(3E)-6-cyano-6-(1-hydroxy-2-methylpropyl)-1-(2-{[(4-methoxyphenyl)methoxy]methyl}phenyl)hexa-3,5-dien-1-yl acetate
null
null
null
InChI=1S/C24H23F2N7O3S/c25-20-11-16(19-13-17(36-24(19)35)14-32-8-5-28-30-32)12-21(26)23(20)33-10-9-31(7-6-29-33)22(34)15-37-18-1-3-27-4-2-18/h1-6,8,11-12,17,19H,7,9-10,13-15H2/t17-,19?/m1/s1
BEXOTXKHQUSZDH-DUSLRRAJSA-N
FC1=CC(=CC(F)=C1N1CCN(CC=N1)C(=O)CSC1=CC=NC=C1)C1C[C@H](CN2C=CN=N2)OC1=O
C24H23F2N7O3S
null
null
(5R)-3-(3,5-difluoro-4-{5-[2-(pyridin-4-ylsulfanyl)acetyl]-4,5,6,7-tetrahydro-1H-1,2,5-triazepin-1-yl}phenyl)-5-[(1H-1,2,3-triazol-1-yl)methyl]oxolan-2-one
null
null
null
InChI=1S/C22H29ClO4/c1-4-14-9-16(26-3)12-17(23)21(14)22-18(24)10-15(11-19(22)25)13(2)20-7-5-6-8-27-20/h9,12-13,15,20,24H,4-8,10-11H2,1-3H3
BEXPBTZKUQILQW-UHFFFAOYSA-N
CCC1=C(C(Cl)=CC(OC)=C1)C1=C(O)CC(CC1=O)C(C)C1CCCCO1
C22H29ClO4
null
null
2-(2-chloro-6-ethyl-4-methoxyphenyl)-3-hydroxy-5-[1-(oxan-2-yl)ethyl]cyclohex-2-en-1-one
null
null
null
InChI=1S/C34H41FN2O7/c1-6-7-16-37(29-17-22(2)8-15-28(29)35)31(38)20-36-19-27(26-14-13-25(42-4)18-30(26)43-5)32(34(39)40)33(36)23-9-11-24(12-10-23)44-21-41-3/h8-15,17-18,27,32-33H,6-7,16,19-21H2,1-5H3,(H,39,40)/t27-,32-,33+/m1/s1
BEXUAKPBEATAEI-RMKIVDNVSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(OCOC)C=C1)C(O)=O)C1=C(OC)C=C(OC)C=C1)C1=C(F)C=CC(C)=C1
C34H41FN2O7
null
null
(2R,3R,4S)-1-{[butyl(2-fluoro-5-methylphenyl)carbamoyl]methyl}-4-(2,4-dimethoxyphenyl)-2-[4-(methoxymethoxy)phenyl]pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C29H30N10O/c1-3-36(4-2)19-27-32-13-15-38(27)22-10-8-21(9-11-22)37-14-12-24-25(17-30)35-39(26(24)18-37)23-7-5-6-20(16-23)28-33-34-29(31)40-28/h5-11,13,15-16H,3-4,12,14,18-19H2,1-2H3,(H2,31,34)
BEXYXUIWZGMCLV-UHFFFAOYSA-N
CCN(CC)CC1=NC=CN1C1=CC=C(C=C1)N1CCC2=C(C1)N(N=C2C#N)C1=CC(=CC=C1)C1=NN=C(N)O1
C29H30N10O
CCN(CC)CC1=NC=CN1C1=CC=C(C=C1)N1CCC2=C(C1)N(N=C2C#N)C1=CC(=CC=C1)C1=NN=C(N)O1
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-(4-{2-[(diethylamino)methyl]-1H-imidazol-1-yl}phenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carbonitrile
null
null
null
InChI=1S/C15H20F3NS3/c1-10(2)15(13(19)20,22-9-8-14(16,17)18)11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3,(H2,19,20)
BEYBLNSMUDNJRB-UHFFFAOYSA-N
CSC1=CC=C(C=C1)C(SCCC(F)(F)F)(C(C)C)C(N)=S
C15H20F3NS3
null
null
3-methyl-2-[4-(methylsulfanyl)phenyl]-2-[(3,3,3-trifluoropropyl)sulfanyl]butanethioamide
null
null
null
InChI=1S/C43H70N20O13S2/c1-20(33(67)59-26(41(75)76)7-9-32(65)66)56-35(69)24(5-3-11-53-43(48)49)57-38(72)28(13-22-15-51-19-55-22)61-39(73)29(16-77)63-40(74)30(17-78)62-36(70)25(6-8-31(45)64)58-37(71)27(12-21-14-50-18-54-21)60-34(68)23(44)4-2-10-52-42(46)47/h14-15,18-20,23-30,77-78H,2-13,16-17,44H2,1H3,(H2,45,64)(H,50,54...
BEYFLJKURIJUTF-SDTHHTCTSA-N
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C43H70N20O13S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-carbamimidamidopentanamido]propanamido]pentanedioic acid
null
null
null
InChI=1S/C18H16N4O7.2H3N.Pt/c23-12(5-6-22-14(24)3-4-15(22)25)10-1-2-13(19-9-10)21-20-11-7-18(8-11,16(26)27)17(28)29;;;/h1-4,9H,5-8H2,(H,19,21)(H,26,27)(H,28,29);2*1H3;/q;;;+2/p-2
BEYGVWIPRRPOQF-UHFFFAOYSA-L
[NH3][Pt++]1([NH3])[O-]C(=O)C2(CC(C2)=NNC2=CC=C(C=N2)C(=O)CCN2C(=O)C=CC2=O)C(=O)[O-]1
C18H20N6O7Pt
null
null
null
null
null
null
InChI=1S/C16H18N2O2/c1-2-12-5-8-16(20)15(11-12)18-17-14-6-3-13(4-7-14)9-10-19/h3-8,11,19-20H,2,9-10H2,1H3
BEYHRVVKPMTGOU-UHFFFAOYSA-N
CCC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)CCO
C16H18N2O2
CCC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)CCO
4-ethyl-2-[[4-(2-hydroxyethyl)phenyl]diazenyl]phenol
4-ethyl-2-{2-[4-(2-hydroxyethyl)phenyl]diazen-1-yl}phenol
null
null
null
InChI=1S/C19H20F3N5/c1-26(13-12-15-8-4-2-5-9-15)14-17(19(20,21)22)27-24-18(23-25-27)16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3
BEYJIZUDTTWNEE-UHFFFAOYSA-N
CN(CCC1=CC=CC=C1)CC(N1N=NC(=N1)C1=CC=CC=C1)C(F)(F)F
C19H20F3N5
null
null
methyl(2-phenylethyl)[3,3,3-trifluoro-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)propyl]amine
null
null
null
InChI=1S/C19H14F3N5O2/c1-10-5-13(16-26-18(29-27-16)19(20,21)22)6-11(2)15(10)17(28)25-9-14-4-3-12(7-23)8-24-14/h3-6,8H,9H2,1-2H3,(H,25,28)
BEYKEYWBKZQKSC-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1C(=O)NCC1=CC=C(C=N1)C#N)C1=NOC(=N1)C(F)(F)F
C19H14F3N5O2
null
null
N-[(5-cyanopyridin-2-yl)methyl]-2,6-dimethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
null
null
null
InChI=1S/C19H17BrN8O3/c1-12(29)22-15-6-4-9-21-18(15)27-10-8-17(23-27)31-11-13-14(20)5-3-7-16(13)28-19(30)26(2)24-25-28/h3-10H,11H2,1-2H3,(H,22,29)
BEYONHVPMPLIMP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(NC(C)=O)C=CC=N2)C(Br)=CC=C1
C19H17BrN8O3
null
null
N-[2-(3-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1H-pyrazol-1-yl)pyridin-3-yl]acetamide
null
null
null
InChI=1S/C47H35NO6S2/c1-31-21-26-36(27-22-31)55(49,50)48-45(35-16-7-4-8-17-35)42(34-14-5-3-6-15-34)44(47-46(48)39-19-11-12-20-40(39)53-47)43-38-18-10-9-13-33(38)25-30-41(43)54-56(51,52)37-28-23-32(2)24-29-37/h3-30,45H,1-2H3
BEYOORNUTCOVQT-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)OC1=C(C2=C(C=CC=C2)C=C1)C1=C(C(N(C2=C1OC1=CC=CC=C21)[S](=O)(=O)C1=CC=C(C)C=C1)C1=CC=CC=C1)C1=CC=CC=C1
C47H35NO6S2
null
null
1-[3-(4-methylbenzenesulfonyl)-4,5-diphenyl-8-oxa-3-azatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),5,9,11-pentaen-6-yl]naphthalen-2-yl 4-methylbenzene-1-sulfonate
null
null
null
InChI=1S/C20H25N10O9P.C6H15N/c21-16-14-17(24-5-23-16)29(6-25-14)12-1-8(32)11(38-12)4-36-40(34,35)39-9-2-13(37-10(9)3-31)30-7-26-15-18(30)27-20(22)28-19(15)33;1-4-7(5-2)6-3/h5-13,31-32H,1-4H2,(H,34,35)(H2,21,23,24)(H3,22,27,28,33);4-6H2,1-3H3/i34+2;
BEYRNEXVJXKFPQ-DOSARZAWSA-N
CCN(CC)CC.NC1=NC(=O)C2=C(N1)N(C=N2)C1CC(O[P](O)(=[18O])OCC2OC(CC2O)N2C=NC3=C(N)N=CN=C23)C(CO)O1
C26H40N11O9P
CCN(CC)CC.NC1=NC(=O)C2=C(N1)N(C=N2)C1CC(OP(O)(=[18O])OCC2OC(CC2O)N2C=NC3=C(N)N=CN=C23)C(CO)O1
null
triethylamine; {[5-(2-amino-6-oxo-6,9-dihydro-3H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy}({[5-(6-amino-9H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy})(¹⁸O₁)phosphinic acid
null
null
null
InChI=1S/C23H18BrFN4O3/c1-3-28-23(32)19(13(2)27-28)20(30)16-12-26-21(14-7-6-8-15(25)11-14)29(22(16)31)18-10-5-4-9-17(18)24/h4-12,32H,3H2,1-2H3
BEYRPPPDJANMTM-UHFFFAOYSA-N
CCN1N=C(C)C(C(=O)C2=CN=C(N(C2=O)C2=C(Br)C=CC=C2)C2=CC(F)=CC=C2)=C1O
C23H18BrFN4O3
null
null
3-(2-bromophenyl)-5-(1-ethyl-5-hydroxy-3-methyl-1H-pyrazole-4-carbonyl)-2-(3-fluorophenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C23H22Cl2N4O/c1-5-23(3,4)22-27-26-21(30-22)19-14(2)20(15-9-7-6-8-10-15)29(28-19)18-12-11-16(24)13-17(18)25/h6-13H,5H2,1-4H3
BEYTUGWSHLPAIA-UHFFFAOYSA-N
CCC(C)(C)C1=NN=C(O1)C2=NN(C(=C2C)C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl
C23H22Cl2N4O
CCC(C)(C)C1=NN=C(O1)C2=NN(C(=C2C)C3=CC=CC=C3)C4=C(C=C(C=C4)Cl)Cl
2-[1-(2,4-dichlorophenyl)-4-methyl-5-phenylpyrazol-3-yl]-5-(2-methylbutan-2-yl)-1,3,4-oxadiazole
2-[1-(2,4-dichlorophenyl)-4-methyl-5-phenyl-1H-pyrazol-3-yl]-5-(2-methylbutan-2-yl)-1,3,4-oxadiazole
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002925","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002019","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"jp":2,"us":1}
null
InChI=1S/C20H20I2O2/c1-2-3-4-5-20(23)24-19-11-13-10-14(21)6-8-16(13)17-9-7-15(22)12-18(17)19/h6-10,12,19H,2-5,11H2,1H3
BEYWGCDXRHMXTD-UHFFFAOYSA-N
CCCCCC(=O)OC1CC2=C(C=CC(=C2)I)C3=C1C=C(C=C3)I
C20H20I2O2
CCCCCC(=O)OC1CC2=C(C=CC(=C2)I)C3=C1C=C(C=C3)I
(2,7-diiodo-9,10-dihydrophenanthren-9-yl) hexanoate
2,7-diiodo-9,10-dihydrophenanthren-9-yl hexanoate
null
{"wo":1,"us":1}
null
InChI=1S/C25H42N4O4/c1-15(2)20(27-24(32)21(16(3)4)28(6)7)25(33)29(8)19(22(30)17(5)23(26)31)14-18-12-10-9-11-13-18/h9-13,15-17,19-22,30H,14H2,1-8H3,(H2,26,31)(H,27,32)/t17?,19?,20-,21-,22?/m0/s1
BEYWYERHQAIWSJ-QVAHLCTCSA-N
CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(O)C(C)C(N)=O
C25H42N4O4
CC(C)C(NC(=O)C(C(C)C)N(C)C)C(=O)N(C)C(CC1=CC=CC=C1)C(O)C(C)C(N)=O
null
4-[(2S)-2-[(2S)-2-(dimethylamino)-3-methylbutanamido]-N,3-dimethylbutanamido]-3-hydroxy-2-methyl-5-phenylpentanamide
null
null
null
InChI=1S/C16H12F6OP.C14H8F6N.Pt/c17-15(18,19)14(23,16(20,21)22)11-24(12-7-3-1-4-8-12)13-9-5-2-6-10-13;1-8-2-3-21-12(4-8)9-5-10(13(15,16)17)7-11(6-9)14(18,19)20;/h1-10H,11H2;2-5,7H,1H3;/q2*-1;+2
BEYYPTZIZRPDCS-UHFFFAOYSA-N
CC1=CC=[N]2C(=C1)C1=CC(=CC(=[C-]1[Pt++]21[O-]C(C[P]1(C1=CC=CC=C1)C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F |c:3,5,10,12,24,26,31,33,t:1,8,22,29,(8.34,,;8.18,1.53,;6.77,2.16,;6.61,3.69,;7.85,4.59,;9.26,3.97,;9.42,2.44,;10.29,5.11,;11.83,5.11,;12.6,6.45,;11.83,7.78,;10.29,7.78,;9.52,6.45,;6.87,7.16,;5.89,9.72,;4.4...
C30H20F12NOPPt
null
null
null
null
null
null
InChI=1S/C20H27N3O8S/c1-30-12-23-20(28)22(8-3-10-32(29)11-9-31-13-6-7-13)19(27)17(21-23)18(26)16-14(24)4-2-5-15(16)25/h13,24H,2-12H2,1H3
BEZADQMEFAFWKR-UHFFFAOYSA-N
COCN1N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N(CCC[S](=O)CCOC2CC2)C1=O
C20H27N3O8S
COCN1N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N(CCCS(=O)CCOC2CC2)C1=O
null
4-[3-(2-cyclopropoxyethanesulfinyl)propyl]-6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(methoxymethyl)-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C21H22FN3O5/c1-4-10-29-20-18(11-14(27-2)12-23-20)25-9-8-19(24-25)30-13-16-15(21(26)28-3)6-5-7-17(16)22/h5-9,11-12H,4,10,13H2,1-3H3
BEZDYCZYPZTIRJ-UHFFFAOYSA-N
CCCOC1=C(C=C(OC)C=N1)N1C=CC(OCC2=C(C=CC=C2F)C(=O)OC)=N1
C21H22FN3O5
null
null
methyl 3-fluoro-2-({[1-(5-methoxy-2-propoxypyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C13H22OSi/c1-11(2)15(4,5)14-12(3)13-9-7-6-8-10-13/h6-12H,1-5H3
BEZGALRKMLGCDF-UHFFFAOYSA-N
CC(C)[Si](C)(C)OC(C)C1=CC=CC=C1
C13H22OSi
CC(C)[Si](C)(C)OC(C)C1=CC=CC=C1
dimethyl-(1-phenylethoxy)-propan-2-ylsilane
dimethyl(1-phenylethoxy)(propan-2-yl)silane
null
null
null
InChI=1S/C31H39FN4O4/c1-19-13-35(9-8-33-19)14-23-15-36(16-31(3,17-37)18-38)30(40)25-7-4-21(10-27(23)25)26-11-22(12-28(32)20(26)2)29(39)34-24-5-6-24/h4,7,10-12,15,19,24,33,37-38H,5-6,8-9,13-14,16-18H2,1-3H3,(H,34,39)/t19-/m0/s1
BEZGJHGFXZJYKD-IBGZPJMESA-N
C[C@H]1CN(CC2=CN(CC(C)(CO)CO)C(=O)C3=CC=C(C=C23)C2=CC(=CC(F)=C2C)C(=O)NC2CC2)CCN1
C31H39FN4O4
CC1CN(CCN1)CC2=CN(C(=O)C3=C2C=C(C=C3)C4=CC(=CC(=C4C)F)C(=O)NC5CC5)CC(C)(CO)CO
N-cyclopropyl-3-fluoro-5-[2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1-oxoisoquinolin-6-yl]-4-methylbenzamide
N-cyclopropyl-3-fluoro-5-{2-[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]-4-{[(3S)-3-methylpiperazin-1-yl]methyl}-1-oxo-1,2-dihydroisoquinolin-6-yl}-4-methylbenzamide
null
{"ca":1,"cn":1,"jp":1,"us":1}
null
InChI=1S/C27H38F2O/c1-2-3-19-6-11-22(12-7-19)23-13-9-21(10-14-23)18-30-25-17-16-24(26(28)27(25)29)15-8-20-4-5-20/h2-3,16-17,19-23H,4-15,18H2,1H3/b3-2+/t19-,21-,22-,23-
BEZHUGAUPYOHTG-UQYYCNCGSA-N
[H][C@@]1(CC[C@H](COC2=C(F)C(F)=C(CCC3CC3)C=C2)CC1)[C@@]1([H])CC[C@@H](CC1)\C=C\C
C27H38F2O
null
null
(1r,1'r,4r,4'r)-4-{[4-(2-cyclopropylethyl)-2,3-difluorophenoxy]methyl}-4'-[(1E)-prop-1-en-1-yl]-1,1'-bi(cyclohexane)
null
null
null
InChI=1S/C6H11NO2.ClH/c8-5-1-3-7-4-2-6-9;/h5-7H,1-4H2;1H
BEZLTIQZDIXXKH-UHFFFAOYSA-N
Cl.O=CCCNCCC=O
C6H12ClNO2
null
null
3-[(3-oxopropyl)amino]propanal hydrochloride
null
null
null
InChI=1S/2C15H11N3O.Ce/c2*19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14;/h2*1-10,19H;/q;;+3/p-2
BEZOJHYWHQSAFP-UHFFFAOYSA-L
[O-]1C2=CC=C3C=CC=CC3=C2[N]2=NC3=CC=CC=[N]3[Ce+3]1212[O-]C3=CC=C4C=CC=CC4=C3[N]1=NC1=CC=CC=[N]21 |c:5,7,10,17,19,30,32,35,39,43,t:1,3,13,15,26,28,41,45,(7.98,10.09,;7.98,11.64,;9.31,12.42,;9.31,13.97,;7.98,14.74,;7.98,16.29,;6.65,17.07,;5.32,16.29,;5.32,14.74,;6.65,13.97,;6.65,12.42,;5.32,11.64,;3.99,12.42,;2.66,11.64,...
C30H20CeN6O2
null
null
null
null
null
null
InChI=1S/C19H14ClF3N8O4/c1-30-18(32)31(29-28-30)12-4-3-5-13(33-2)11(12)9-34-15-7-6-10(16-25-14(20)8-24-27-16)17(26-15)35-19(21,22)23/h3-8H,9H2,1-2H3
BEZRCJSCIGBRLY-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C(OC(F)(F)F)=N1)C1=NN=CC(Cl)=N1
C19H14ClF3N8O4
null
null
1-[2-({[5-(5-chloro-1,2,4-triazin-3-yl)-6-(trifluoromethoxy)pyridin-2-yl]oxy}methyl)-3-methoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H21ClN6/c1-2-20-27-22-21(18-12-11-15(14-26)13-19(18)25)28-30-29-24(22)31(20)23(17-9-6-10-17)16-7-4-3-5-8-16/h3-5,7-8,11-13,17,23H,2,6,9-10H2,1H3
BEZRHDJHAPRWAC-UHFFFAOYSA-N
CCC1=NC2=C(N=NN=C2N1C(C1CCC1)C1=CC=CC=C1)C1=C(Cl)C=C(C=C1)C#N
C24H21ClN6
null
null
3-chloro-4-{7-[cyclobutyl(phenyl)methyl]-6-ethyl-7H-imidazo[4,5-d][1,2,3]triazin-4-yl}benzonitrile
null
null
null
InChI=1S/C17H12F3N5O4S/c1-2-30(27,28)16-14(23-13-5-6-21-8-24(13)16)25-9-22-12-4-3-10(29-17(18,19)20)7-11(12)15(25)26/h3-9H,2H2,1H3
BEZSQXYBILZBGK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CN=CN12)N1C=NC2=CC=C(OC(F)(F)F)C=C2C1=O
C17H12F3N5O4S
null
null
3-[3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-6-(trifluoromethoxy)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C28H31N5O7S2/c1-2-23(27(35)36)30-42(38,39)32-14-12-31(13-15-32)20-8-10-21(11-9-20)40-18-22-16-24-25(41-22)26(34)33(28(37)29-24)17-19-6-4-3-5-7-19/h3-11,16,23,30H,2,12-15,17-18H2,1H3,(H,29,37)(H,35,36)/t23-/m0/s1
BEZUJBOCLIFRJS-QHCPKHFHSA-N
CC[C@H](N[S](=O)(=O)N1CCN(CC1)C1=CC=C(OCC2=CC3=C(S2)C(=O)N(CC2=CC=CC=C2)C(=O)N3)C=C1)C(O)=O
C28H31N5O7S2
CCC(NS(=O)(=O)N1CCN(CC1)C1=CC=C(OCC2=CC3=C(S2)C(=O)N(CC2=CC=CC=C2)C(=O)N3)C=C1)C(O)=O
null
(2S)-2-[({4-[4-({3-benzyl-2,4-dioxo-1H,2H,3H,4H-thieno[3,2-d]pyrimidin-6-yl}methoxy)phenyl]piperazin-1-yl}sulfonyl)amino]butanoic acid
null
null
null
InChI=1S/C23H16F6N6O3S/c1-12(22(24,25)26)34-39(36,37)15-4-5-18(31-11-15)20-17(8-30)16-7-13(23(27,28)29)9-33-21(16)35(20)19-6-3-14(38-2)10-32-19/h3-7,9-12,34H,1-2H3/t12-/m0/s1
BEZUWJYZBVEVPG-LBPRGKRZSA-N
C[C@@H](C(F)(F)F)NS(=O)(=O)C1=CN=C(C=C1)C2=C(C3=C(N2C4=NC=C(C=C4)OC)N=CC(=C3)C(F)(F)F)C#N
C23H16F6N6O3S
CC(C(F)(F)F)NS(=O)(=O)C1=CN=C(C=C1)C2=C(C3=C(N2C4=NC=C(C=C4)OC)N=CC(=C3)C(F)(F)F)C#N
6-[3-cyano-1-(5-methoxy-2-pyridinyl)-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
6-[3-cyano-1-(5-methoxypyridin-2-yl)-5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]pyridine-3-sulfonamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0001585","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Pyridine-3-sulfo...
{"wo":1,"us":2}
null
InChI=1S/C25H23F2N5O5S/c1-4-30-38(35,36)21-11-17(15-5-7-16(8-6-15)23(33)31(2)3)13-28-22(21)32-14-29-20-10-9-18(37-25(26)27)12-19(20)24(32)34/h5-14,25,30H,4H2,1-3H3
BEZWNQXBBXLKAK-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(C=C1)C(=O)N(C)C)N1C=NC2=CC=C(OC(F)F)C=C2C1=O
C25H23F2N5O5S
null
null
4-{6-[6-(difluoromethoxy)-4-oxo-3,4-dihydroquinazolin-3-yl]-5-(ethylsulfamoyl)pyridin-3-yl}-N,N-dimethylbenzamide
null
null
null
InChI=1S/C18H16Cl3N3S/c1-24-17(15-8-7-14(20)11-16(15)21)22-23-18(24)25-9-3-5-12-4-2-6-13(19)10-12/h2,4,6-8,10-11H,3,5,9H2,1H3
BEZYEEAYLLQSOQ-UHFFFAOYSA-N
CN1C(SCCCC2=CC(Cl)=CC=C2)=NN=C1C1=C(Cl)C=C(Cl)C=C1
C18H16Cl3N3S
null
null
3-{[3-(3-chlorophenyl)propyl]sulfanyl}-5-(2,4-dichlorophenyl)-4-methyl-4H-1,2,4-triazole
null
null
null
InChI=1S/C19H14F5N5O5S2/c1-2-35(31,32)17-15(27-14-5-6-25-9-28(14)17)29-10-26-13-4-3-11(7-12(13)16(29)30)36(33,34)8-18(20,21)19(22,23)24/h3-7,9-10H,2,8H2,1H3
BEZZSGUNRWXDMV-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CN=CN12)N1C=NC2=CC=C(C=C2C1=O)[S](=O)(=O)CC(F)(F)C(F)(F)F
C19H14F5N5O5S2
null
null
3-[3-(ethanesulfonyl)imidazo[1,2-c]pyrimidin-2-yl]-6-(2,2,3,3,3-pentafluoropropanesulfonyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C22H20ClF6N5O3.ClH/c23-15-6-4-12(5-7-15)19-32-34(20(37)33(19)10-17(35)22(27,28)29)11-18(36)31-16(9-30)13-2-1-3-14(8-13)21(24,25)26;/h1-8,16-17,35H,9-11,30H2,(H,31,36);1H/t16-,17+;/m1./s1
BFABSNWGLOLJKM-PPPUBMIESA-N
Cl.NC[C@@H](NC(=O)CN1N=C(N(C[C@H](O)C(F)(F)F)C1=O)C1=CC=C(Cl)C=C1)C1=CC(=CC=C1)C(F)(F)F
C22H21Cl2F6N5O3
Cl.NCC(NC(=O)CN1N=C(N(CC(O)C(F)(F)F)C1=O)C1=CC=C(Cl)C=C1)C1=CC(=CC=C1)C(F)(F)F
null
N-[(1S)-2-amino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide hydrochloride
null
null
null
InChI=1S/C12H12O2/c13-10(8-4-2-1-3-5-8)12-11(14-12)9-6-7-9/h1-5,9,11-12H,6-7H2/t11-,12-/m0/s1
BFADSEAFLRQMDO-XXCBQWOASA-N
O=C([C@@H]1O[C@H]1C1CC1)C1=CC=CC=C1
C12H12O2
null
null
(2R,3S)-2-benzoyl-3-cyclopropyloxirane
null
null
null
InChI=1S/C15H17F4N5O2/c1-5-9(16)13(25)23(3)14-20-8(2)6-11(21-14)26-12-7-10(15(17,18)19)22-24(12)4/h6-7,9H,5H2,1-4H3
BFAGRZBXGHJIQS-UHFFFAOYSA-N
CCC(F)C(=O)N(C)C1=NC(C)=CC(OC2=CC(=NN2C)C(F)(F)F)=N1
C15H17F4N5O2
null
null
2-fluoro-N-methyl-N-(4-methyl-6-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy}pyrimidin-2-yl)butanamide
null
null
null
InChI=1S/C19H16ClF3N2O2/c1-11-3-2-4-12(5-11)14(7-18(26)27-10-17(21)22)16(8-24)15-6-13(20)9-25-19(15)23/h2-6,9,14,16-17H,7,10H2,1H3/t14-,16-/m1/s1
BFAIBSHTHGQWIU-GDBMZVCRSA-N
CC1=CC=CC(=C1)[C@@H](CC(=O)OCC(F)F)[C@@H](C#N)C1=C(F)N=CC(Cl)=C1
C19H16ClF3N2O2
null
null
2,2-difluoroethyl (3S,4R)-4-(5-chloro-2-fluoropyridin-3-yl)-4-cyano-3-(3-methylphenyl)butanoate
null
null
null
InChI=1S/C26H24F5N5O2S/c1-3-5-19-22(39-24(32-19)26(29,30)31)15-10-11-21(17(12-15)14-8-9-14)38-13-18-16(23(27)28)6-4-7-20(18)36-25(37)35(2)33-34-36/h4,6-7,10-12,14,23H,3,5,8-9,13H2,1-2H3
BFANACXXNCLRKP-UHFFFAOYSA-N
CCCC1=C(SC(=N1)C(F)(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C=C1
C26H24F5N5O2S
null
null
1-[2-({2-cyclopropyl-4-[4-propyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]phenoxy}methyl)-3-(difluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H29ClN2O5S/c1-18-17-20(9-14-25(18)35-16-15-34-22-12-10-21(28)11-13-22)23-5-3-4-6-24(23)29-27(31)26(19-7-8-19)30-36(2,32)33/h3-6,9-14,17,19,26,30H,7-8,15-16H2,1-2H3,(H,29,31)
BFAODDQTJONTSV-UHFFFAOYSA-N
CC1=C(OCCOC2=CC=C(Cl)C=C2)C=CC(=C1)C1=C(NC(=O)C(N[S](C)(=O)=O)C2CC2)C=CC=C1
C27H29ClN2O5S
null
null
N-{4'-[2-(4-chlorophenoxy)ethoxy]-3'-methyl-[1,1'-biphenyl]-2-yl}-2-cyclopropyl-2-methanesulfonamidoacetamide
null
null
null
InChI=1S/C28H33NO5/c1-6-34-27-16-21(12-14-26(27)33-5)19-29(18-20(2)22-10-8-7-9-11-22)28(30)24-17-23(31-3)13-15-25(24)32-4/h7-17,20H,6,18-19H2,1-5H3
BFAPRPJEDPVWDI-UHFFFAOYSA-N
CCOC1=C(OC)C=CC(CN(CC(C)C2=CC=CC=C2)C(=O)C2=C(OC)C=CC(OC)=C2)=C1
C28H33NO5
null
null
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,5-dimethoxy-N-(2-phenylpropyl)benzamide
null
null
null
InChI=1S/C14H18F9N3/c1-2-3-4-5-6-7-8-10-9-26(25-24-10)14(22,23)12(17,18)11(15,16)13(19,20)21/h9H,2-8H2,1H3
BFARWAGIRYUDGB-UHFFFAOYSA-N
CCCCCCCCC1=CN(N=N1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C14H18F9N3
null
null
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-octyl-1H-1,2,3-triazole
null
null
null
InChI=1S/C23H15F4N7O2/c1-33-19(6-12(7-28)32-33)15-8-29-21(16-10-31-30-9-14(15)16)34(22(35)23(25,26)27)11-17-13-4-5-36-20(13)3-2-18(17)24/h2-3,6,8-10H,4-5,11H2,1H3
BFAUBNWXHWONGX-UHFFFAOYSA-N
CN1C(=CC(=N1)C#N)C2=CN=C(C3=CN=NC=C23)N(CC4=C(C=CC5=C4CCO5)F)C(=O)C(F)(F)F
C23H15F4N7O2
CN1C(=CC(=N1)C#N)C2=CN=C(C3=CN=NC=C23)N(CC4=C(C=CC5=C4CCO5)F)C(=O)C(F)(F)F
N-[8-(5-cyano-2-methylpyrazol-3-yl)pyrido[3,4-d]pyridazin-5-yl]-2,2,2-trifluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]acetamide
N-[8-(3-cyano-1-methyl-1H-pyrazol-5-yl)pyrido[3,4-d]pyridazin-5-yl]-2,2,2-trifluoro-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]acetamide
null
null
null
InChI=1S/C42H26O/c1-2-11-27(12-3-1)41-33-17-6-8-19-35(33)42(36-20-9-7-18-34(36)41)32-16-10-15-28(23-32)31-21-22-39-37(25-31)38-24-29-13-4-5-14-30(29)26-40(38)43-39/h1-26H
BFAZACVOLWYBAE-UHFFFAOYSA-N
O1C2=CC=C(C=C2C2=CC3=CC=CC=C3C=C12)C1=CC=CC(=C1)C1=C2C=CC=CC2=C(C2=CC=CC=C2)C2=C1C=CC=C2
C42H26O
C1=CC=C(C=C1)C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=CC=CC(=C5)C6=CC7=C(C=C6)OC8=CC9=CC=CC=C9C=C87
2-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,3-b][1]benzofuran
13-[3-(10-phenylanthracen-9-yl)phenyl]-17-oxatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002584","CHEMONTID:0000018","CHEMONTID:0001634","CHEMONTID:0000015","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0000076","CHEMONTID:0004140","CHEMONTID:0000323","CHEMONTID:0004150"],"substituents":["Arylnaphthalene lignan skeleton","Phenylbenzofuran","Ant...
{"wo":1,"ep":1,"us":2}
null
InChI=1S/C7H12N4O2S/c1-13-4-2-3-8-7(12)10-6-5-9-11-14-6/h5H,2-4H2,1H3,(H2,8,10,12)
BFAZZNNFDRIPHH-UHFFFAOYSA-N
COCCCNC(=O)NC1=CN=NS1
C7H12N4O2S
COCCCNC(=O)NC1=CN=NS1
1-(3-methoxypropyl)-3-(thiadiazol-5-yl)urea
3-(3-methoxypropyl)-1-(1,2,3-thiadiazol-5-yl)urea
null
{"wo":1}
null
InChI=1S/C28H29Cl2N7O4/c1-35(2)10-8-31-24-13-34-25(14-33-24)37-15-19(28(39)40)26(38)18-11-21(30)23(12-22(18)37)36-9-4-5-17(36)16-41-27-20(29)6-3-7-32-27/h3,6-7,11-15,17H,4-5,8-10,16H2,1-2H3,(H,31,33)(H,39,40)/t17-/m1/s1
BFAZZYJTXCQXIZ-QGZVFWFLSA-N
CN(C)CCNC1=CN=C(C=N1)N2C=C(C(=O)C3=CC(=C(C=C32)N4CCC[C@@H]4COC5=C(C=CC=N5)Cl)Cl)C(=O)O
C28H29Cl2N7O4
CN(C)CCNC1=CN=C(C=N1)N2C=C(C(=O)C3=CC(=C(C=C32)N4CCCC4COC5=C(C=CC=N5)Cl)Cl)C(=O)O
6-chloro-7-[(2R)-2-[(3-chloro-2-pyridinyl)oxymethyl]pyrrolidin-1-yl]-1-[5-[2-(dimethylamino)ethylamino]pyrazin-2-yl]-4-oxoquinoline-3-carboxylic acid
6-chloro-7-[(2R)-2-{[(3-chloropyridin-2-yl)oxy]methyl}pyrrolidin-1-yl]-1-(5-{[2-(dimethylamino)ethyl]amino}pyrazin-2-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
null
null
null
InChI=1S/C16H20ClN3O3/c1-9-7-10(8-18-14(9)17)13-12(16(22)23-20-13)15(21)19-11-5-3-2-4-6-11/h7-8,11-13,20H,2-6H2,1H3,(H,19,21)
BFBDMZDTNARLIN-UHFFFAOYSA-N
CC1=CC(=CN=C1Cl)C1NOC(=O)C1C(=O)NC1CCCCC1
C16H20ClN3O3
null
null
3-(6-chloro-5-methylpyridin-3-yl)-N-cyclohexyl-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C24H34N4O6/c1-14-8-9-15(10-16(14)27(6)7)28(19-11-20(29)26-22(30)25-19)12-17-21(34-24(4,5)32-17)18-13-31-23(2,3)33-18/h8-11,17-18,21H,12-13H2,1-7H3,(H2,25,26,29,30)
BFBJYBXARZCTBF-UHFFFAOYSA-N
CN(C)C1=C(C)C=CC(=C1)N(CC1OC(C)(C)OC1C1COC(C)(C)O1)C1=CC(=O)NC(=O)N1
C24H34N4O6
null
null
6-({[5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl}[3-(dimethylamino)-4-methylphenyl]amino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
null
null
null
InChI=1S/C23H24FN5O/c1-3-11-23(30)12-8-18(9-13-23)29-15-27-20(16-4-6-17(24)7-5-16)21(29)19-10-14-26-22(25-2)28-19/h4-7,10,14-15,18,30H,8-9,12-13H2,1-2H3,(H,25,26,28)
BFBPQIWAYTUBIA-UHFFFAOYSA-N
CC#CC1(CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)NC)C4=CC=C(C=C4)F)O
C23H24FN5O
CC#CC1(CCC(CC1)N2C=NC(=C2C3=NC(=NC=C3)NC)C4=CC=C(C=C4)F)O
4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-1-prop-1-ynylcyclohexan-1-ol
4-[4-(4-fluorophenyl)-5-[2-(methylamino)pyrimidin-4-yl]-1H-imidazol-1-yl]-1-(prop-1-yn-1-yl)cyclohexan-1-ol
null
null
null
InChI=1S/C22H24F3N3O3/c1-13(2)17-11-26-12-18(20(17)22(23,24)25)15-6-5-14(3)16(9-15)10-19(27-29-4)21-28-31-8-7-30-21/h5-6,9,11-13H,7-8,10H2,1-4H3/b27-19+
BFBUAQXMVKBZOZ-ZXVVBBHZSA-N
CO\N=C(/CC1=C(C)C=CC(=C1)C1=CN=CC(C(C)C)=C1C(F)(F)F)C1=NOCCO1
C22H24F3N3O3
null
null
(E)-[1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-2-{2-methyl-5-[5-(propan-2-yl)-4-(trifluoromethyl)pyridin-3-yl]phenyl}ethylidene](methoxy)amine
null
null
null
InChI=1S/C26H28N2O5/c1-8-11-17-14-15-18-13-10-12-16(9-2)19(18)20(17)21-22(32-25(30)33-26(3,4)5)23(31-7)27-28(6)24(21)29/h2,10,12-15H,8,11H2,1,3-7H3
BFBUZCJDWVZGMA-UHFFFAOYSA-N
CCCC1=C(C2=C(OC(=O)OC(C)(C)C)C(OC)=NN(C)C2=O)C2=C(C=CC=C2C#C)C=C1
C26H28N2O5
null
null
tert-butyl 5-(8-ethynyl-2-propylnaphthalen-1-yl)-3-methoxy-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C14H10F4N6O2/c1-7-3-4-19-9(10(7)25-12-20-5-8(15)6-21-12)11-22-13(23-24(11)2)26-14(16,17)18/h3-6H,1-2H3
BFCAJKQNPYNKNM-UHFFFAOYSA-N
CN1N=C(OC(F)(F)F)N=C1C1=C(OC2=NC=C(F)C=N2)C(C)=CC=N1
C14H10F4N6O2
null
null
5-fluoro-2-({4-methyl-2-[1-methyl-3-(trifluoromethoxy)-1H-1,2,4-triazol-5-yl]pyridin-3-yl}oxy)pyrimidine
null
null
null
InChI=1S/C10H12N.C9H9N.2C5H5.CHF3O3S.2CO.2Fe/c1-8-6-5-7-9(2)10(8)11(3)4;1-7-5-4-6-8(2)9(7)10-3;2*1-2-4-5-3-1;2-1(3,4)8(5,6)7;2*1-2;;/h5-7H,1-3H3;4-6H,1-2H3;2*1-5H;(H,5,6,7);;;;/q-1;;2*-1;;;-2;2*+3/p-1
BFCCWTBBDOHYHS-UHFFFAOYSA-M
C1(=CC=CC(=C1[N+]#[C-][Fe+3]1234567[C--](=[N+](C8=C(C)C=CC=C8C)C)[Fe+3]1189%10([CH]%11=[CH]1[CH]8=[CH]9[CH-]%10%11)(C#[O])[C--]2=O)C)C.FC(F)(F)[S]([O-])(=O)=O.[CH-]31[CH]4=[CH]5[CH]6=[CH]71 |c:0,2,4,12,15,17,24,28,50,54,(11.91,10.32,;13.45,10.32,;14.22,8.99,;13.45,7.65,;11.91,7.65,;11.14,8.99,;9.6,8.99,;8.06,8.99,;6.52...
C32H31F3Fe2N2O5S
null
null
4'-[(2,6-dimethylphenyl)(methyl)iminiumyl]-1'-{[(2,6-dimethylphenyl)azaniumylidyne]methanuidyl}-1-(hydroxymethyl)-2'-oxodispiro[1-ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,3'-[1,3]diferrabicyclo[1.1.0]butane-1',1''-[1]ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2'',4,4''-tetraene-1,1,1,1',1',1'-hexakis(ylium)-2'...
null
null
null
InChI=1S/C19H15F5N2O3/c1-28-4-5-29-17(27)8-11(16-3-2-13(20)19(24)26-16)12(9-25)10-6-14(21)18(23)15(22)7-10/h2-3,6-7,11-12H,4-5,8H2,1H3/t11-,12+/m1/s1
BFCJSDKYVPWMBH-NEPJUHHUSA-N
COCCOC(=O)C[C@H]([C@@H](C#N)C1=CC(F)=C(F)C(F)=C1)C1=CC=C(F)C(F)=N1
C19H15F5N2O3
COCCOC(=O)CC(C(C#N)C1=CC(F)=C(F)C(F)=C1)C1=CC=C(F)C(F)=N1
null
2-methoxyethyl (3R,4R)-4-cyano-3-(5,6-difluoropyridin-2-yl)-4-(3,4,5-trifluorophenyl)butanoate
null
null
null
InChI=1S/C20H36N4O7/c1-11(2)9-13(16(26)21-12(3)18(28)29)22-17(27)14(10-15(25)24(7)8)23-19(30)31-20(4,5)6/h11-14H,9-10H2,1-8H3,(H,21,26)(H,22,27)(H,23,30)(H,28,29)/t12-,13-,14+/m1/s1
BFCKFFKWPMPWJO-MCIONIFRSA-N
CC(C)C[C@@H](NC(=O)[C@H](CC(=O)N(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@H](C)C(O)=O
C20H36N4O7
null
null
(2R)-2-[(2R)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(dimethylcarbamoyl)propanamido]-4-methylpentanamido]propanoic acid
null
null
null