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chemical-structure

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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C18H14N4O4S/c1-18(12-7-8-14(19-11-12)27-15-9-10-25-21-15)16(23)22(17(24)26-18)20-13-5-3-2-4-6-13/h2-11,20H,1H3
AVBFYPQQEZGEFS-UHFFFAOYSA-N
CC1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CN=C(SC2=NOC=C2)C=C1
C18H14N4O4S
null
null
5-methyl-5-[6-(1,2-oxazol-3-ylsulfanyl)pyridin-3-yl]-3-(phenylamino)-1,3-oxazolidine-2,4-dione
null
null
null
InChI=1S/C23H20BrF3N6O3/c1-31-20(24)19(28-21(31)25)12-7-8-17(18(9-12)35-3)36-11-14-13(15-10-23(15,26)27)5-4-6-16(14)33-22(34)32(2)29-30-33/h4-9,15H,10-11H2,1-3H3
AVBMYLXBEQSDLO-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=CC(=C1)C1=C(Br)N(C)C(F)=N1
C23H20BrF3N6O3
null
null
1-(2-{[4-(5-bromo-2-fluoro-1-methyl-1H-imidazol-4-yl)-2-methoxyphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H31N2O2.C5H5.Ru/c31-28(26-14-8-9-19-29-26)30-20-10-4-2-1-3-5-11-21-32-25-17-18-27(30)24(22-25)16-15-23-12-6-7-13-23;1-2-4-5-3-1;/h6-9,12-19,22H,1-5,10-11,20-21H2;1-5H;/q2*-1;+2
AVBOJVLFISWVCN-UHFFFAOYSA-N
C(=O)(C1=CC=CC=N1)N1C2=CC=C(OCCCCCCCCC1)C=C2C=C[C-]12[CH]3=[CH]4[Ru++]13135678[CH]2=[CH]41.[CH]31=[CH]5[CH-]6[CH]7=[CH]81 |c:4,6,25,37,41,47,t:2,10,12,31,(6.78,17.12,;6.78,15.7,;5.55,17.83,;4.22,17.06,;2.88,17.83,;2.88,19.37,;4.22,20.14,;5.55,19.37,;7.99,17.85,;9.32,17.08,;10.66,17.85,;11.99,17.08,;11.99,15.54,;12.58,1...
C33H36N2O2Ru
C(=O)(C1=CC=CC=N1)N1C2=CC=C(OCCCCCCCCC1)C=C2C=C[C-]12[CH]3=[CH]4[Ru++]13135678[CH]2=[CH]41.[CH]31=[CH]5[CH-]6[CH]7=[CH]81
null
6-{2-[12-(pyridine-2-carbonyl)-2-oxa-12-azabicyclo[11.2.2]heptadeca-1(16),13(17),14-trien-14-yl]ethenyl}-1-ruthena-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1-bis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C20H14ClFN2O4/c1-3-28-18(25)9-14(13-6-4-5-7-17(13)21)16(10-23)12-8-15(20(26)27-2)19(22)24-11-12/h1,4-8,11,14,16H,9H2,2H3/t14-,16-/m1/s1
AVBQJRJLCXIOFZ-VTLFJGNJSA-N
COC(=O)C1=CC(=CN=C1F)[C@@H](C#N)[C@H](CC(=O)OC#C)C1=C(Cl)C=CC=C1
C20H14ClFN2O4
null
null
methyl 5-[(1S,2S)-2-(2-chlorophenyl)-1-cyano-4-(ethynyloxy)-4-oxobutyl]-2-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C13H11NS.Au.Cl/c15-13(11-7-3-1-4-8-11)14-12-9-5-2-6-10-12;;/h1-10,14H;;/q;+1;-1
AVBVWCWAIVMCFI-UHFFFAOYSA-N
[Cl-][Au+][S]=C(NC1=CC=CC=C1)C1=CC=CC=C1
C13H11AuClNS
null
null
null
null
null
null
InChI=1S/C10H6BrFO/c11-10-8-3-2-7(12)5-6(8)1-4-9(10)13/h1-5,13H
AVBWACKJHHONOT-UHFFFAOYSA-N
C1=CC2=C(C=CC(=C2Br)O)C=C1F
C10H6BrFO
C1=CC2=C(C=CC(=C2Br)O)C=C1F
1-bromo-6-fluoronaphthalen-2-ol
1-bromo-6-fluoronaphthalen-2-ol
null
null
null
InChI=1S/C33H30N2O2S/c1-3-22-34-30-17-11-10-16-28(30)31-29(25-12-6-4-7-13-25)23-35(32(33(31)34)26-14-8-5-9-15-26)38(36,37)27-20-18-24(2)19-21-27/h3-21,29,32H,1,22-23H2,2H3/t29-,32+/m1/s1
AVBXRRPYBIHMHD-CWZWAYQXSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N1C[C@@H](C2=C([C@@H]1C1=CC=CC=C1)N(CC=C)C1=CC=CC=C21)C1=CC=CC=C1
C33H30N2O2S
null
null
(1S,4R)-2-(4-methylbenzenesulfonyl)-1,4-diphenyl-9-(prop-2-en-1-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
null
null
null
InChI=1S/C33H27F3N6O3S/c1-21-8-6-9-22(16-21)19-45-38-31(25-11-5-4-10-24(25)18-37)23-14-15-29(27(17-23)33(34,35)36)44-20-26-28(12-7-13-30(26)46-3)42-32(43)41(2)39-40-42/h4-17H,19-20H2,1-3H3
AVCFJNZUOCZLJU-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCC1=CC(C)=CC=C1)C1=C(C=CC=C1)C#N)C(F)(F)F
C33H27F3N6O3S
null
null
2-[(4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(methylsulfanyl)phenyl]methoxy}-3-(trifluoromethyl)phenyl)({[(3-methylphenyl)methoxy]imino})methyl]benzonitrile
null
null
null
InChI=1S/C21H12F8N8O3S/c1-2-41(39,40)18-16(36-6-5-35-9-12(32-15(35)17(36)38)19(22,23)21(27,28)29)33-13-4-3-11(34-37(13)18)14-30-7-10(8-31-14)20(24,25)26/h3-9H,2H2,1H3
AVCHZUSRRKPOAM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=NN12)C1=NC=C(C=N1)C(F)(F)F)N1C=CN2C=C(N=C2C1=O)C(F)(F)C(F)(F)F
C21H12F8N8O3S
null
null
7-[3-(ethanesulfonyl)-6-[5-(trifluoromethyl)pyrimidin-2-yl]imidazo[1,2-b]pyridazin-2-yl]-2-(1,1,2,2,2-pentafluoroethyl)-7H,8H-imidazo[1,2-a]pyrazin-8-one
null
null
null
InChI=1S/C11H15NO3/c1-4-9(14)10-8(6-13)5-12-7(2)11(10)15-3/h5,13H,4,6H2,1-3H3
AVCMCANTOQIJSV-UHFFFAOYSA-N
CCC(=O)C1=C(CO)C=NC(C)=C1OC
C11H15NO3
null
null
1-[5-(hydroxymethyl)-3-methoxy-2-methylpyridin-4-yl]propan-1-one
null
null
null
InChI=1S/C18H22ClF3N2O2/c1-5-6-24(3)10-23-15-9-16(25-4)17(8-14(15)19)26-11(2)12-7-13(12)18(20,21)22/h5,8-13H,1,6-7H2,2-4H3
AVCNOEGVSYOXQA-UHFFFAOYSA-N
COC1=C(OC(C)C2CC2C(F)(F)F)C=C(Cl)C(=C1)N=CN(C)CC=C
C18H22ClF3N2O2
null
null
N'-(2-chloro-5-methoxy-4-{1-[2-(trifluoromethyl)cyclopropyl]ethoxy}phenyl)-N-methyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C21H22N2O3Se/c1-4-13-17(23-20(27-13)11-6-5-10(2)22-9-11)15-18(24)14-12-7-8-21(3,26-12)16(14)19(15)25/h5-6,9,12,14,16,25H,4,7-8H2,1-3H3
AVCOSLZNALBNEK-UHFFFAOYSA-N
CCC1=C(N=C([Se]1)C1=CN=C(C)C=C1)C1=C(O)C2C(C3CCC2(C)O3)C1=O
C21H22N2O3Se
null
null
4-[5-ethyl-2-(6-methylpyridin-3-yl)-1,3-selenazol-4-yl]-5-hydroxy-7-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C21H26N4O4/c1-15-8-11-18(29-21(27)23(2)12-6-5-7-16-9-10-16)13-17(15)14-25-19(28-4)22-24(3)20(25)26/h8,11,13,16H,6,9-10,12,14H2,1-4H3
AVCVQVROYNYEAG-UHFFFAOYSA-N
COC1=NN(C)C(=O)N1CC1=CC(OC(=O)N(C)CCC#CC2CC2)=CC=C1C
C21H26N4O4
COC1=NN(C)C(=O)N1CC1=CC(OC(=O)N(C)CCC#CC2CC2)=CC=C1C
null
3-[(3-methoxy-1-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)methyl]-4-methylphenyl N-(4-cyclopropylbut-3-yn-1-yl)-N-methylcarbamate
null
null
null
InChI=1S/C17H22BrN3O/c1-3-7-21(8-4-2)17(22)13-9-12-5-6-14(18)11-15(12)20-16(19)10-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3,(H2,19,20)
AVCVYLYRVPZDBN-UHFFFAOYSA-N
CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)Br)N=C(C1)N
C17H22BrN3O
CCCN(CCC)C(=O)C1=CC2=C(C=C(C=C2)Br)N=C(C1)N
2-amino-8-bromo-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
2-amino-8-bromo-N,N-dipropyl-3H-1-benzazepine-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000069","CHEMONTID:0003886","CHEMONTID:0002448","CHEMONTID:0001029","CHEMONTID:0001664","CHEMONTID:0003633","CHEMONTID:0001045","CHEMONTID:0004139","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"substituents...
{"jp":6,"ca":2,"us":10}
null
InChI=1S/C92H142N32O20S2/c1-51(125)111-60(20-11-41-108-90(102)142)74(129)114-64(22-10-40-107-89(100)101)78(133)119-69(48-54-26-31-55-15-2-3-16-56(55)45-54)82(137)123-71-50-146-145-49-70(83(138)112-59(73(95)128)19-8-38-105-87(96)97)122-79(134)65(24-13-43-110-92(104)144)115-76(131)62(21-9-39-106-88(98)99)117-81(136)68(47...
AVCXPWSEWIQNGM-XKGCJZEISA-N
CC(O)=N[C@@H](CCCNC(O)=N)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=N[C@H]1CSSC[C@H](N=C(O)[C@H](CCCNC(O)=N)N=C(O)[C@H](CCCNC(N)=N)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)N=C(O)[C@H](CCCCN)N=C(O)[C@H](CCCNC(O)=N)N=C(O)[C@H](CC2=CC=C(O)C=C2)N=C1O)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N
C92H142N32O20S2
CC(=O)NC(CCCNC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC1=CC2=CC=CC=C2C=C1)C(=O)NC3CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC3=O)CC5=CC=C(C=C5)O)CCCNC(=O)N)CCCCN)CCCCN)CC6=CC=C(C=C6)O)CCCNC(=N)N)CCCNC(=O)N)C(=O)NC(CCCNC(=N)N)C(=O)N
null
(2S)-N-[(1S)-1-{[(1S)-1-{[(3S,6S,9S,12R,17R,20S,23S,26S,29R,34aS)-26,29-bis(4-aminobutyl)-12-{[(1S)-4-carbamimidamido-1-(C-hydroxycarbonimidoyl)butyl]-C-hydroxycarbonimidoyl}-6-(3-carbamimidamidopropyl)-1,4,7,10,18,21,24,27-octahydroxy-9,23-bis({3-[(C-hydroxycarbonimidoyl)amino]propyl})-3,20-bis[(4-hydroxyphenyl)methyl...
{"alternativeparents":["CHEMONTID:0001995","CHEMONTID:0004320","CHEMONTID:0001189","CHEMONTID:0000064","CHEMONTID:0002309","CHEMONTID:0000023","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0003922","CHEMONTID:0000218","CHEMONTID:0000517","CHEMONTID:0001663","CHEMONTID:000166...
null
null
InChI=1S/C15H16FN3O4/c1-23-15(20)11-8-12(19(21)22)14-17-6-7-18(14)13(11)9-2-4-10(16)5-3-9/h2-5,11,13,17H,6-8H2,1H3/t11-,13+/m1/s1
AVCYVSLJOLCWGR-VEZULTJBSA-N
COC(=O)[C@@H]1CC(=C2NCCN2[C@H]1C1=CC=C(F)C=C1)[N](=O)=O
C15H16FN3O4
null
null
methyl (5R,6R)-5-(4-fluorophenyl)-8-nitro-1H,2H,3H,5H,6H,7H-imidazo[1,2-a]pyridine-6-carboxylate
null
null
null
InChI=1S/C22H20ClF2N3O2/c1-13-11-28(26-20(13)18-16(24)10-9-15(23)19(18)25)22(2,3)21-27-29-12-17(30-21)14-7-5-4-6-8-14/h4-11,17H,12H2,1-3H3
AVCZRPGVDHULNY-UHFFFAOYSA-N
CC1=CN(N=C1C1=C(F)C(Cl)=CC=C1F)C(C)(C)C1=NOCC(O1)C1=CC=CC=C1
C22H20ClF2N3O2
null
null
3-{2-[3-(3-chloro-2,6-difluorophenyl)-4-methyl-1H-pyrazol-1-yl]propan-2-yl}-5-phenyl-5,6-dihydro-1,4,2-dioxazine
null
null
null
InChI=1S/C25H19F3N6/c1-15-9-18(19-11-20(14-30-13-19)25(26,27)28)10-16(2)23(15)33-22-7-8-31-24(34-22)32-21-5-3-17(12-29)4-6-21/h3-11,13-14H,1-2H3,(H2,31,32,33,34)
AVCZZTSFXROQDF-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1NC1=NC(NC2=CC=C(C=C2)C#N)=NC=C1)C1=CN=CC(=C1)C(F)(F)F
C25H19F3N6
null
null
4-{[4-({2,6-dimethyl-4-[5-(trifluoromethyl)pyridin-3-yl]phenyl}amino)pyrimidin-2-yl]amino}benzonitrile
null
null
null
InChI=1S/C23H23ClN4O2/c1-27(15-16-9-11-18(24)12-10-16)22(29)20-8-4-14-28(20)23(30)26-19-7-2-5-17-6-3-13-25-21(17)19/h2-3,5-7,9-13,20H,4,8,14-15H2,1H3,(H,26,30)/t20-/m1/s1
AVDDGAIFTYMFPH-HXUWFJFHSA-N
CN(CC1=CC=C(Cl)C=C1)C(=O)[C@H]1CCCN1C(=O)NC1=CC=CC2=C1N=CC=C2
C23H23ClN4O2
CN(CC1=CC=C(Cl)C=C1)C(=O)C1CCCN1C(=O)NC1=CC=CC2=C1N=CC=C2
null
(2R)-N2-[(4-chlorophenyl)methyl]-N2-methyl-N1-(quinolin-8-yl)pyrrolidine-1,2-dicarboxamide
null
null
null
InChI=1S/C34H30N4O6/c1-34(33(43)44-2)28-27(31(41)36(32(28)42)19-22-13-7-4-8-14-22)29-23-15-9-10-16-24(23)37(20-38(29)34)25-17-26(39)35(30(25)40)18-21-11-5-3-6-12-21/h3-17,27-29H,18-20H2,1-2H3/t27-,28-,29-,34-/m1/s1
AVDGWKWUNPCKER-WTKNHJQGSA-N
[H][C@@]12N(CN(C3=CC(=O)N(CC4=CC=CC=C4)C3=O)C3=CC=CC=C13)[C@@](C)(C(=O)OC)[C@@]1([H])C(=O)N(CC3=CC=CC=C3)C(=O)[C@@]21[H]
C34H30N4O6
null
null
methyl (1S,11R,12S,16R)-14-benzyl-8-(1-benzyl-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl)-11-methyl-13,15-dioxo-8,10,14-triazatetracyclo[8.6.0.0²,⁷.0¹²,¹⁶]hexadeca-2,4,6-triene-11-carboxylate
null
null
null
InChI=1S/C55H33N/c1-2-14-35-28-39-32-54-48(30-38(39)27-34(35)13-1)42-18-6-5-17-41(42)47-29-36-15-3-4-16-37(36)31-53(47)56(54)40-25-26-46-45-21-9-12-24-51(45)55(52(46)33-40)49-22-10-7-19-43(49)44-20-8-11-23-50(44)55/h1-33H
AVDKKVJCDRJNGM-UHFFFAOYSA-N
C1=CC=C2C(=C1)C1=CC=CC=C1C21C2=CC=CC=C2C2=CC=C(C=C12)N1C2=CC3=CC=CC=C3C=C2C2=CC=CC=C2C2=CC3=CC4=CC=CC=C4C=C3C=C12
C55H33N
null
null
18-{9,9'-spirobi[fluoren]-2-yl}-18-azaheptacyclo[17.12.0.0²,⁷.0⁸,¹⁷.0¹⁰,¹⁵.0²¹,³⁰.0²³,²⁸]hentriaconta-1(31),2,4,6,8,10,12,14,16,19,21,23,25,27,29-pentadecaene
null
null
null
InChI=1S/C28H40FN5/c1-7-8-9-10-14-22-23(17(2)3)15-21(16-24(22)18(4)5)25(20-12-11-13-20)31-28-33-26(19(6)29)32-27(30)34-28/h15-20,25H,7-9,11-13H2,1-6H3,(H3,30,31,32,33,34)
AVDMPHLTCIWWSC-UHFFFAOYSA-N
CCCCC#CC1=C(C=C(C=C1C(C)C)C(NC1=NC(N)=NC(=N1)C(C)F)C1CCC1)C(C)C
C28H40FN5
null
null
N2-{cyclobutyl[4-(hex-1-yn-1-yl)-3,5-bis(propan-2-yl)phenyl]methyl}-6-(1-fluoroethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C58H46N2Si2/c1-61(2)53-37-47(59(43-21-7-5-8-22-43)45-29-27-39-17-11-13-19-41(39)35-45)31-33-51(53)55-49-25-15-16-26-50(49)56-52-34-32-48(38-54(52)62(3,4)58(56)57(55)61)60(44-23-9-6-10-24-44)46-30-28-40-18-12-14-20-42(40)36-46/h5-38H,1-4H3
AVDODSFCJBYUJN-UHFFFAOYSA-N
C[Si]1(C2=C(C=CC(=C2)N(C3=CC=CC=C3)C4=CC5=CC=CC=C5C=C4)C6=C1C7=C(C8=C([Si]7(C)C)C=C(C=C8)N(C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C16)C
C58H46N2Si2
C[Si]1(C2=C(C=CC(=C2)N(C3=CC=CC=C3)C4=CC5=CC=CC=C5C=C4)C6=C1C7=C(C8=C([Si]7(C)C)C=C(C=C8)N(C9=CC=CC=C9)C1=CC2=CC=CC=C2C=C1)C1=CC=CC=C16)C
3,3,24,24-tetramethyl-6-N,21-N-dinaphthalen-2-yl-6-N,21-N-diphenyl-3,24-disilahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
3,3,24,24-tetramethyl-N6,N21-bis(naphthalen-2-yl)-N6,N21-diphenyl-3,24-disilahexacyclo[15.7.0.0²,¹⁰.0⁴,⁹.0¹¹,¹⁶.0¹⁸,²³]tetracosa-1,4,6,8,10,12,14,16,18,20,22-undecaene-6,21-diamine
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0000284","CHEMONTID:0003196","CHEMONTID:0000002","CHEMONTID:0003998","CHEMONTID:0004150","CHEMONTID:0003195"],"directParent":"CHEMONTID:0002457","intermediateNodes":["CHEMONTID:0002452"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic c...
null
null
InChI=1S/C20H19F5N6O6/c1-4-33-18(27-26-15(36-17(21)22)12-8-9-34-16(12)37-20(23,24)25)35-10-13-11(2)6-5-7-14(13)31-19(32)30(3)28-29-31/h5-9,17H,4,10H2,1-3H3
AVDOEHOHYXXSQW-UHFFFAOYSA-N
CCOC(OCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)F)C1=C(OC(F)(F)F)OC=C1
C20H19F5N6O6
null
null
1-(2-{[({[(difluoromethoxy)[2-(trifluoromethoxy)furan-3-yl]methylidene]amino}imino)(ethoxy)methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H6Br3N5O3S/c17-10-3-12(19)15-22-13(7-24(15)6-10)16(25)23-28(26,27)14-2-9(5-21)8(4-20)1-11(14)18/h1-3,6-7H,(H,23,25)
AVDPWHFHBZXRSZ-UHFFFAOYSA-N
BrC1=CN2C=C(N=C2C(Br)=C1)C(=O)N[S](=O)(=O)C1=CC(C#N)=C(C=C1Br)C#N
C16H6Br3N5O3S
null
null
6,8-dibromo-N-(2-bromo-4,5-dicyanobenzenesulfonyl)imidazo[1,2-a]pyridine-2-carboxamide
null
null
null
InChI=1S/C26H18F6N6O3S/c1-36(2)42(40,41)25-22(35-20-10-13(5-7-38(20)25)14-8-17(27)21(29)18(28)9-14)16-12-34-23(37(3)24(16)39)19-11-15(4-6-33-19)26(30,31)32/h4-12H,1-3H3
AVDPZBXCQCMVQW-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC(F)=C(F)C(F)=C1)C1=CN=C(N(C)C1=O)C1=CC(=CC=N1)C(F)(F)F
C26H18F6N6O3S
null
null
N,N-dimethyl-2-{1-methyl-6-oxo-2-[4-(trifluoromethyl)pyridin-2-yl]-1,6-dihydropyrimidin-5-yl}-7-(3,4,5-trifluorophenyl)imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C20H18N2/c1-14-16-8-4-6-10-20(16)22(2)13-17(14)19-12-11-15-7-3-5-9-18(15)21-19/h3-14H,1-2H3
AVDRVLWGVHNVRZ-UHFFFAOYSA-N
CC1C2=CC=CC=C2N(C=C1C3=NC4=CC=CC=C4C=C3)C
C20H18N2
CC1C2=CC=CC=C2N(C=C1C3=NC4=CC=CC=C4C=C3)C
1,4-dimethyl-3-quinolin-2-yl-4H-quinoline
1',4'-dimethyl-1',4'-dihydro-2,3'-biquinoline
null
null
null
InChI=1S/C15H9N5O/c1-9-12(4-11(6-17)15(21)18-9)13-8-20-7-10(5-16)2-3-14(20)19-13/h2-4,7-8H,1H3,(H,18,21)
AVDWEEGTCINZKK-UHFFFAOYSA-N
CC1=C(C=C(C#N)C(=O)N1)C1=CN2C=C(C=CC2=N1)C#N
C15H9N5O
CC1=C(C=C(C(=O)N1)C#N)C2=CN3C=C(C=CC3=N2)C#N
2-(5-cyano-2-methyl-6-oxo-1H-pyridin-3-yl)imidazo[1,2-a]pyridine-6-carbonitrile
5-{6-cyanoimidazo[1,2-a]pyridin-2-yl}-6-methyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
null
null
null
InChI=1S/C12H10F3N3O2/c1-6(12(13,14)15)17-11-16-5-8-3-2-7(10(19)20)4-9(8)18-11/h2-6H,1H3,(H,19,20)(H,16,17,18)/t6-/m0/s1
AVEDAPRZXZUEHY-LURJTMIESA-N
C[C@H](NC1=NC2=C(C=CC(=C2)C(O)=O)C=N1)C(F)(F)F
C12H10F3N3O2
CC(C(F)(F)F)NC1=NC=C2C=CC(=CC2=N1)C(=O)O
2-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]quinazoline-7-carboxylic acid
2-{[(2S)-1,1,1-trifluoropropan-2-yl]amino}quinazoline-7-carboxylic acid
{"alternativeParents":["CHEMONTID:0001262","CHEMONTID:0002448","CHEMONTID:0004144","CHEMONTID:0001205","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449","CHEMONTID:0001027"],"directParent":"CHEMONTID:0002314","intermediateNodes":["CHEMONTID:0000485"]...
{"us":2,"wo":1}
null
InChI=1S/C24H27F3O5/c1-4-15-22(2,29)20(17-31-16-18-11-7-5-8-12-18)32-21(28)23(30-3,24(25,26)27)19-13-9-6-10-14-19/h4-15,20,29H,16-17H2,1-3H3/b15-4+/t20-,22+,23+/m0/s1
AVEFBJNYVFTXRL-IFTUEDLVSA-N
CO[C@@](C(=O)O[C@@H](COCC1=CC=CC=C1)[C@](C)(O)\C=C\C)(C1=CC=CC=C1)C(F)(F)F
C24H27F3O5
null
null
(2S,3R,4E)-1-(benzyloxy)-3-hydroxy-3-methylhex-4-en-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
null
null
null
InChI=1S/C22H25NO4/c1-15-10-16(2)12-19(11-15)17(3)23-27-13-18-8-6-7-9-20(18)21(14-25-4)22(24)26-5/h6-12,14H,13H2,1-5H3/b21-14-,23-17+
AVEHGAFIBOIYRX-SRXWBZPKSA-N
CO\C=C(/C(=O)OC)C1=C(CO\N=C(/C)C2=CC(C)=CC(C)=C2)C=CC=C1
C22H25NO4
null
null
methyl (2Z)-2-[2-({[(E)-[1-(3,5-dimethylphenyl)ethylidene]amino]oxy}methyl)phenyl]-3-methoxyprop-2-enoate
null
null
null
InChI=1S/C11H21ClO2/c1-3-4-5-6-7-10(12)11(14)8-9(2)13/h4-5,9-11,13-14H,3,6-8H2,1-2H3/b5-4+/t9-,10-,11+/m1/s1
AVEHXZQERODHOD-JBJQUYILSA-N
CC\C=C\CC[C@@H](Cl)[C@@H](O)C[C@@H](C)O
C11H21ClO2
null
null
(2R,4S,5R,8E)-5-chloroundec-8-ene-2,4-diol
null
null
null
InChI=1S/C68H115N21O24S/c1-33(2)20-42(78-53(99)27-75-64(108)48-13-11-18-89(48)67(111)38(70)28-90)58(102)85-46(30-92)62(106)83-43(21-34(3)4)60(104)87-54(35(5)6)66(110)86-47(31-93)63(107)84-44(22-37-23-72-32-77-37)59(103)81-40(16-19-114-8)56(100)80-39(14-15-49(71)95)57(101)88-55(36(7)94)65(109)76-25-51(97)73-24-50(96)74-...
AVEICVKJKSYHPW-BCBGQYAQSA-N
CSCC[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CO)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(O)=O
C68H115N21O24S
null
null
(2S)-6-amino-2-[(2S)-2-[2-(2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-(1H-imidazol-5-yl)propa...
null
null
null
InChI=1S/C31H36N2O4/c1-21(2)33-17-15-24(16-18-33)28-20-27(12-13-29(28)37-3)32-31(36)25-10-8-23(9-11-25)26-6-4-5-22(19-26)7-14-30(34)35/h4-6,8-13,19-21,24H,7,14-18H2,1-3H3,(H,32,36)(H,34,35)
AVEJQYFEDNATCS-UHFFFAOYSA-N
CC(C)N1CCC(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC(=C4)CCC(=O)O)OC
C31H36N2O4
CC(C)N1CCC(CC1)C2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)C4=CC=CC(=C4)CCC(=O)O)OC
3-[3-[4-[[4-methoxy-3-(1-propan-2-ylpiperidin-4-yl)phenyl]carbamoyl]phenyl]phenyl]propanoic acid
3-[4'-({4-methoxy-3-[1-(propan-2-yl)piperidin-4-yl]phenyl}carbamoyl)-[1,1'-biphenyl]-3-yl]propanoic acid
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000303","CHEMONTID:0002551","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0002239","CHEMONTID:000120...
{"wo":2}
null
InChI=1S/C18H11BrO3/c19-13-9-7-12(8-10-13)17(20)14-5-1-3-11-4-2-6-15(16(11)14)18(21)22/h1-10H,(H,21,22)
AVEKJUVJUYNMRV-UHFFFAOYSA-N
OC(=O)C1=CC=CC2=C1C(=CC=C2)C(=O)C1=CC=C(Br)C=C1
C18H11BrO3
null
null
8-(4-bromobenzoyl)naphthalene-1-carboxylic acid
null
null
null
InChI=1S/C11H17NO5/c1-11(2,3)17-10(14)12-5-8-7(6-15-12)4-9(13)16-8/h4,8-9,13H,5-6H2,1-3H3
AVEMPQWDMXYKBI-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CC2OC(O)C=C2CO1
C11H17NO5
CC(C)(C)OC(=O)N1CC2C(=CC(O2)O)CO1
tert-butyl 2-hydroxy-2,4,7,7a-tetrahydrofuro[2,3-d]oxazine-6-carboxylate
tert-butyl 2-hydroxy-2H,4H,6H,7H,7aH-furo[2,3-d][1,2]oxazine-6-carboxylate
{"alternativeparents":["CHEMONTID:0001983","CHEMONTID:0001092","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000107","directparent":"CHEMONTID:0002576","intermediatenodes":[],"kingdom":"CHEMONTID:0000000",...
null
null
InChI=1S/C14H10FN5O5S/c1-26(23,24)10-6-16-14(17-7-10)25-13-11(19-8-9(15)5-18-19)3-2-4-12(13)20(21)22/h2-8H,1H3
AVEMVGVGYCFWRC-UHFFFAOYSA-N
C[S](=O)(=O)C1=CN=C(OC2=C(C=CC=C2[N](=O)=O)N2C=C(F)C=N2)N=C1
C14H10FN5O5S
CS(=O)(=O)C1=CN=C(OC2=C(C=CC=C2N(=O)=O)N2C=C(F)C=N2)N=C1
null
2-[2-(4-fluoro-1H-pyrazol-1-yl)-6-nitrophenoxy]-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C19H18FN5O4/c1-21-19(27)25-17-8-15(29-16-11-22-5-4-14(16)20)13(10-23-17)12-2-3-18(24-9-12)28-7-6-26/h2-5,8-11,26H,6-7H2,1H3,(H2,21,23,25,27)
AVENXUNGQLSISM-UHFFFAOYSA-N
CNC(=O)NC1=NC=C(C(OC2=CN=CC=C2F)=C1)C1=CN=C(OCCO)C=C1
C19H18FN5O4
null
null
1-{4-[(4-fluoropyridin-3-yl)oxy]-6'-(2-hydroxyethoxy)-[3,3'-bipyridin]-6-yl}-3-methylurea
null
null
null
InChI=1S/C20H27NO8S/c1-5-28-18(23)20(19(24)29-6-2)11-12-21(16(20)13-17(22)27-4)30(25,26)15-9-7-14(3)8-10-15/h7-10,16H,5-6,11-13H2,1-4H3
AVERGOXVXPRTPM-UHFFFAOYSA-N
CCOC(=O)C1(CCN(C1CC(=O)OC)[S](=O)(=O)C1=CC=C(C)C=C1)C(=O)OCC
C20H27NO8S
null
null
3,3-diethyl 2-(2-methoxy-2-oxoethyl)-1-(4-methylbenzenesulfonyl)pyrrolidine-3,3-dicarboxylate
null
null
null
InChI=1S/C12H16O3/c1-3-5-9(13)11-7-8-12(15-11)10(14)6-4-2/h3-4,7-10,13-14H,1-2,5-6H2
AVERROJXFXTIIA-UHFFFAOYSA-N
OC(CC=C)C1=CC=C(O1)C(O)CC=C
C12H16O3
null
null
1-[5-(1-hydroxybut-3-en-1-yl)furan-2-yl]but-3-en-1-ol
null
null
null
InChI=1S/C26H35N3O5.2ClH/c1-32-22-14-18(15-23(33-2)25(22)34-3)26(31)27-21-12-19(16-28-8-4-5-9-28)24(30)20(13-21)17-29-10-6-7-11-29;;/h12-15,30H,4-11,16-17H2,1-3H3,(H,27,31);2*1H
AVEVRAPIKFKMIX-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)C(=O)NC1=CC(CN2CCCC2)=C(O)C(CN2CCCC2)=C1.Cl.Cl
C26H37Cl2N3O5
COc1cc(C(=O)Nc2cc(CN3CCCC3)c(O)c(CN3CCCC3)c2)cc(OC)c1OC.Cl.Cl
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3,4,5-trimethoxybenzamide;dihydrochloride
N-{4-hydroxy-3,5-bis[(pyrrolidin-1-yl)methyl]phenyl}-3,4,5-trimethoxybenzamide dihydrochloride
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000138","CHEMONTID:0002673","CHEMONTID:0000321","CHEMONTID:0000134","CHEMONTID:0000128","CHEMONTID:0003899","CHEMONTID:0003449","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:000413...
null
null
InChI=1S/C22H22F4N6O5S/c1-11-18(32(31-19(11)27-3)17-9-13(5-6-29-17)20(33)28-4)12(2)30-21(34)14-7-15(23)10-16(8-14)37-38(35,36)22(24,25)26/h5-10,12H,1-4H3,(H,27,31)(H,28,33)(H,30,34)/t12-/m1/s1
AVFAKFZVJCFGLA-GFCCVEGCSA-N
CNC(=O)C1=CC=NC(=C1)N1N=C(NC)C(C)=C1[C@@H](C)NC(=O)C1=CC(O[S](=O)(=O)C(F)(F)F)=CC(F)=C1
C22H22F4N6O5S
null
null
3-fluoro-5-{[(1R)-1-[4-methyl-3-(methylamino)-1-[4-(methylcarbamoyl)pyridin-2-yl]-1H-pyrazol-5-yl]ethyl]carbamoyl}phenyl trifluoromethanesulfonate
null
null
null
InChI=1S/C12H26NO2.BrH/c1-5-7-8-9-10-13(3,4)11-12(14)15-6-2;/h5-11H2,1-4H3;1H/q+1;/p-1
AVFCLVSJMUXRIV-UHFFFAOYSA-M
[Br-].CCCCCC[N+](C)(C)CC(=O)OCC
C12H26BrNO2
null
null
(2-ethoxy-2-oxoethyl)(hexyl)dimethylazanium bromide
null
null
null
InChI=1S/C16H30O8P2S4/c1-5-21-25(27,22-6-2)29-13-11-19-15(17)9-10-16(18)20-12-14-30-26(28,23-7-3)24-8-4/h9-10H,5-8,11-14H2,1-4H3/b10-9-
AVFDEDOMMQTAMV-KTKRTIGZSA-N
CCO[P](=S)(OCC)SCCOC(=O)\C=C/C(=O)OCCS[P](=S)(OCC)OCC
C16H30O8P2S4
null
null
1,4-bis(2-{[diethoxy(sulfanylidene)-λ⁵-phosphanyl]sulfanyl}ethyl) (2Z)-but-2-enedioate
null
null
null
InChI=1S/C22H25N3O4/c1-2-3-4-5-6-7-16-28-20-14-10-17(11-15-20)21-23-22(29-24-21)18-8-12-19(13-9-18)25(26)27/h8-15H,2-7,16H2,1H3
AVFGSPVJNSWFRC-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C=C1)C1=NOC(=N1)C1=CC=C(C=C1)[N](=O)=O
C22H25N3O4
null
null
5-(4-nitrophenyl)-3-[4-(octyloxy)phenyl]-1,2,4-oxadiazole
null
null
null
InChI=1S/C25H25F3N8O4/c1-6-38-23-30-22(12-29)35(31-23)19-11-17(25(26,27)28)21(10-15(19)4)39-13-16-18(36-24(37)34(5)32-33-36)8-7-9-20(16)40-14(2)3/h7-11,14H,6,13H2,1-5H3
AVFHYGDLORAVSB-UHFFFAOYSA-N
CCOC1=NN(C(=N1)C#N)C1=CC(=C(OCC2=C(C=CC=C2OC(C)C)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C25H25F3N8O4
null
null
3-ethoxy-1-(2-methyl-4-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(propan-2-yloxy)phenyl]methoxy}-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazole-5-carbonitrile
null
null
null
InChI=1S/C17H19ClN2O5S/c1-9-10(18)5-4-6-11(9)19-14(21)12-13(16(23)20(2)15(12)22)17(7-8-17)26(3,24)25/h4-6,12-13H,7-8H2,1-3H3,(H,19,21)
AVFKZIIKJIBAJK-UHFFFAOYSA-N
CN1C(=O)C(C(C1=O)C1(CC1)[S](C)(=O)=O)C(=O)NC1=C(C)C(Cl)=CC=C1
C17H19ClN2O5S
null
null
N-(3-chloro-2-methylphenyl)-4-(1-methanesulfonylcyclopropyl)-1-methyl-2,5-dioxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C24H22ClN9O4/c1-32(2)12-19(36)33(3)15-8-7-13(17(25)11-15)10-18(35)23-27-22(20(26)37)31-34(23)16-6-4-5-14(9-16)21-28-24(38)30-29-21/h4-9,11H,10,12H2,1-3H3,(H2,26,37)
AVFLQJOSTLEKTE-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC(Cl)=C(CC(=O)C2=NC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)C(N)=O)C=C1
C24H22ClN9O4
CN(C)CC(=O)N(C)C1=CC(Cl)=C(CC(=O)C2=NC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)C(N)=O)C=C1
null
5-(2-{2-chloro-4-[2-(dimethylamino)-N-methylacetamido]phenyl}acetyl)-1-[3-(3-oxo-3H-1,2,4-triazol-5-yl)phenyl]-1H-1,2,4-triazole-3-carboxamide
null
null
null
InChI=1S/C5H5.CHO.NO.H3P.Re/c1-2-4-5-3-1;2*1-2;;/h1-5H;1H;;1H3;/q2*-1;+1;;+1
AVFONJNYJLBVOP-UHFFFAOYSA-N
[PH3][Re+]1234([N]#[O+])([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[CH-]=O
C6H9NO2PRe
[PH3][Re+]1234([N]#[O+])([CH-]5[CH]1=[CH]2[CH]3=[CH]45)[CH-]=O
null
null
null
null
null
InChI=1S/C22H23ClN6O3S/c1-5-29(4)33(30,31)19-8-15(17-7-6-16(23)10-25-17)9-28-21(19)18-11-27-20(12-26-18)32-14-22(2,3)13-24/h6-12H,5,14H2,1-4H3
AVFRYCXQMMMPCW-UHFFFAOYSA-N
CCN(C)[S](=O)(=O)C1=C(N=CC(=C1)C1=CC=C(Cl)C=N1)C1=NC=C(OCC(C)(C)C#N)N=C1
C22H23ClN6O3S
null
null
5-chloro-6'-[5-(2-cyano-2,2-dimethylethoxy)pyrazin-2-yl]-N-ethyl-N-methyl-[2,3'-bipyridine]-5'-sulfonamide
null
null
null
InChI=1S/C24H31N3O3/c1-29-22-8-7-18(17-23(22)30-2)11-14-26-15-16-27(19-9-12-25-13-10-19)21-6-4-3-5-20(21)24(26)28/h3-8,17,19,25H,9-16H2,1-2H3
AVFSGJDDOZKRIV-UHFFFAOYSA-N
COC1=C(OC)C=C(CCN2CCN(C3CCNCC3)C3=CC=CC=C3C2=O)C=C1
C24H31N3O3
COC1=C(OC)C=C(CCN2CCN(C3CCNCC3)C3=CC=CC=C3C2=O)C=C1
null
4-[2-(3,4-dimethoxyphenyl)ethyl]-1-(piperidin-4-yl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-5-one
null
null
null
InChI=1S/C29H31F5N8O5S2/c1-46-22-7-6-17(26-16(22)4-3-5-18(26)36-39-49(2,44)45)23-12-19(38-47-23)20-15-48-28(35-20)41-10-8-40(9-11-41)25(43)14-42-21(27(30)31)13-24(37-42)29(32,33)34/h6-7,13,15,23,27,39H,3-5,8-12,14H2,1-2H3
AVFSSDWBIRZJBP-UHFFFAOYSA-N
COC1=C2CCCC(=NN[S](C)(=O)=O)C2=C(C=C1)C1CC(=NO1)C1=CSC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C(F)F)C(F)(F)F
C29H31F5N8O5S2
null
null
N'-(8-{3-[2-(4-{2-[5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,3-thiazol-4-yl]-4,5-dihydro-1,2-oxazol-5-yl}-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-ylidene)methanesulfonohydrazide
null
null
null
InChI=1S/3Cu.NO.H2O/c;;;1-2;/h;;;;1H2/q;;+1;-1;
AVFTYQKNJIRGKD-UHFFFAOYSA-N
[OH2][Cu+]12[Cu][Cu]1[N-]2=O
Cu3H2NO2
null
null
1-hydroxy-2-oxo-2-aza-1,3,4-tricuprabicyclo[1.1.0]butan-1-ylium-2-uide
null
null
null
InChI=1S/C9H13NO3/c1-5-2-3-6(7(11)4-5)8(12)9(10)13/h5-6H,2-4H2,1H3,(H2,10,13)
AVFVHCXZADQSAP-UHFFFAOYSA-N
CC1CCC(C(=O)C(N)=O)C(=O)C1
C9H13NO3
null
null
2-(4-methyl-2-oxocyclohexyl)-2-oxoacetamide
null
null
null
InChI=1S/C27H19ClF2N4O3/c1-27-15-23(35)34(24-20(29)13-18(14-21(24)30)8-7-17-5-3-2-4-6-17)26(37)33(27)12-11-32(25(27)36)19-9-10-22(28)31-16-19/h2-6,9-10,13-14,16H,11-12,15H2,1H3/t27-/m0/s1
AVFVNHLHJYTUFF-MHZLTWQESA-N
C[C@@]12CC(=O)N(C(=O)N1CCN(C2=O)C3=CN=C(C=C3)Cl)C4=C(C=C(C=C4F)C#CC5=CC=CC=C5)F
C27H19ClF2N4O3
CC12CC(=O)N(C(=O)N1CCN(C2=O)C3=CN=C(C=C3)Cl)C4=C(C=C(C=C4F)C#CC5=CC=CC=C5)F
(9aS)-2-(6-chloropyridin-3-yl)-7-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-9a-methyl-4,9-dihydro-3H-pyrazino[1,2-c]pyrimidine-1,6,8-trione
(9aS)-2-(6-chloropyridin-3-yl)-7-[2,6-difluoro-4-(2-phenylethynyl)phenyl]-9a-methyl-octahydro-1H-pyrazino[1,2-c]pyrimidine-1,6,8-trione
null
null
null
InChI=1S/C26H38N2O2/c1-4-6-7-8-9-10-11-12-13-14-15-22-23(5-2)28-20(3)25(21-16-17-21)26(22)30-24(29)18-19-27/h4,21H,1,5-18H2,2-3H3
AVFWZDNGYMEAIL-UHFFFAOYSA-N
CCC1=NC(C)=C(C2CC2)C(OC(=O)CC#N)=C1CCCCCCCCCCC=C
C26H38N2O2
null
null
3-cyclopropyl-5-(dodec-11-en-1-yl)-6-ethyl-2-methylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C18H17F2N3O4/c1-25-16-4-3-11(9-21-16)10-22-17(24)18(26-2)8-15(23-27-18)12-5-13(19)7-14(20)6-12/h3-7,9H,8,10H2,1-2H3,(H,22,24)
AVFXWTHKEHLDOQ-UHFFFAOYSA-N
COC1=NC=C(CNC(=O)C2(CC(=NO2)C2=CC(F)=CC(F)=C2)OC)C=C1
C18H17F2N3O4
null
null
3-(3,5-difluorophenyl)-5-methoxy-N-[(6-methoxypyridin-3-yl)methyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
null
null
null
InChI=1S/C12H10O2/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-2,4,6H,3,5,7H2/i1D,2D,4D,6D
AVGBRRURGOWLFS-QSHLYVKESA-N
[2H]C1=C([2H])C([2H])=C2C(OC3=C2C(=O)CCC3)=C1[2H]
C12H10O2
[2H]C1=C([2H])C([2H])=C2C(OC3=C2C(=O)CCC3)=C1[2H]
null
(10,11,12,13-²H₄)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2(7),9,11-tetraen-3-one
null
null
null
InChI=1S/C21H27NO5/c1-3-21(26,17-11-7-8-12-17)14-19(24)22(20(25)27-2)18(15-23)13-16-9-5-4-6-10-16/h1,4-6,9-10,17-18,23,26H,7-8,11-15H2,2H3/t18-,21+/m0/s1
AVGCGXCVRDSPQA-GHTZIAJQSA-N
COC(=O)N([C@H](CO)CC1=CC=CC=C1)C(=O)C[C@](O)(C#C)C1CCCC1
C21H27NO5
COC(=O)N(C(CO)CC1=CC=CC=C1)C(=O)CC(O)(C#C)C1CCCC1
null
methyl N-[(3R)-3-cyclopentyl-3-hydroxypent-4-ynoyl]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
null
null
null
InChI=1S/C42H57N5O9Si/c1-12-27(4)34(47-40(51)56-41(5,6)7)36(49)46-33(26(2)3)35(48)43-31(38-44-30(23-53-38)37-45-32(24-54-37)39(50)52-11)25-55-57(42(8,9)10,28-19-15-13-16-20-28)29-21-17-14-18-22-29/h13-24,26-27,31,33-34H,12,25H2,1-11H3,(H,43,48)(H,46,49)(H,47,51)/t27-,31-,33-,34-/m0/s1
AVGDOBVONWUYCY-PHZKNDLJSA-N
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C1=NC(=CO1)C1=NC(=CO1)C(=O)OC
C42H57N5O9Si
null
null
methyl 2-{2-[(1S)-1-[(2S)-2-[(2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanamido]-3-methylbutanamido]-2-[(tert-butyldiphenylsilyl)oxy]ethyl]-1,3-oxazol-4-yl}-1,3-oxazole-4-carboxylate
null
null
null
InChI=1S/C30H24N2O8S2/c33-27(39-19-21-11-3-1-4-12-21)29(23-15-7-9-17-25(23)41(35,36)31-29)30(28(34)40-20-22-13-5-2-6-14-22)24-16-8-10-18-26(24)42(37,38)32-30/h1-18,31-32H,19-20H2
AVGFTKOHFNGGIR-UHFFFAOYSA-N
O=C(OCC1=CC=CC=C1)C1(N[S](=O)(=O)C2=CC=CC=C12)C1(N[S](=O)(=O)C2=CC=CC=C12)C(=O)OCC1=CC=CC=C1
C30H24N2O8S2
null
null
benzyl 3-{3-[(benzyloxy)carbonyl]-1,1-dioxo-2,3-dihydro-1λ⁶,2-benzothiazol-3-yl}-1,1-dioxo-2,3-dihydro-1λ⁶,2-benzothiazole-3-carboxylate
null
null
null
InChI=1S/C11H14N2S.ClH/c1-2-3-8-14-11-12-9-6-4-5-7-10(9)13-11;/h4-7H,2-3,8H2,1H3,(H,12,13);1H
AVGGCCWKGKLWAS-UHFFFAOYSA-N
Cl.CCCCSC1=NC2=CC=CC=C2N1
C11H15ClN2S
null
null
2-(butylsulfanyl)-1H-1,3-benzodiazole hydrochloride
null
null
null
InChI=1S/C13H11F3N6O3/c14-8-2-1-6(5-7(8)10(15)16)22-12(21-24-13(22)23)9-11(18-4-3-17)20-25-19-9/h1-2,5,10H,3-4,17H2,(H,18,20)
AVGIXFRVKLGPFW-UHFFFAOYSA-N
C1=CC(=C(C=C1N2C(=NOC2=O)C3=NON=C3NCCN)C(F)F)F
C13H11F3N6O3
C1=CC(=C(C=C1N2C(=NOC2=O)C3=NON=C3NCCN)C(F)F)F
3-[4-(2-aminoethylamino)-1,2,5-oxadiazol-3-yl]-4-[3-(difluoromethyl)-4-fluorophenyl]-1,2,4-oxadiazol-5-one
3-{4-[(2-aminoethyl)amino]-1,2,5-oxadiazol-3-yl}-4-[3-(difluoromethyl)-4-fluorophenyl]-4,5-dihydro-1,2,4-oxadiazol-5-one
null
null
null
InChI=1S/C36H38Br2F2O2S3/c1-5-9-11-19(7-3)17-23-29-30(24(43-23)18-20(8-4)12-10-6-2)36(42)32-28(22-14-16-26(38)45-22)34(40)33(39)27(31(32)35(29)41)21-13-15-25(37)44-21/h13-16,19-20H,5-12,17-18H2,1-4H3
AVGJLPBDHRXFLI-UHFFFAOYSA-N
CCCCC(CC)CC1=C2C(=C(CC(CC)CCCC)S1)C(=O)C1=C(C3=CC=C(Br)S3)C(F)=C(F)C(C3=CC=C(Br)S3)=C1C2=O
C36H38Br2F2O2S3
null
null
5,8-bis(5-bromothiophen-2-yl)-1,3-bis(2-ethylhexyl)-6,7-difluoro-4H,9H-naphtho[2,3-c]thiophene-4,9-dione
null
null
null
InChI=1S/C21H21ClN4O2/c1-13-10-18(11-16-8-9-17(12-24-16)25-21(28)23-2)26(3)19(13)20(27)14-4-6-15(22)7-5-14/h4-10,12H,11H2,1-3H3,(H2,23,25,28)
AVGKUTWUZQBNQE-UHFFFAOYSA-N
CNC(=O)NC1=CC=C(CC2=CC(C)=C(N2C)C(=O)C2=CC=C(Cl)C=C2)N=C1
C21H21ClN4O2
CC1=C(N(C(=C1)CC2=NC=C(C=C2)NC(=O)NC)C)C(=O)C3=CC=C(C=C3)Cl
1-[6-[[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]methyl]pyridin-3-yl]-3-methylurea
1-(6-{[5-(4-chlorobenzoyl)-1,4-dimethyl-1H-pyrrol-2-yl]methyl}pyridin-3-yl)-3-methylurea
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0000321","CHEMONTID:0001099","CHEMONTID:0000089","CHEMONTID:0002809","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0001...
{"jp":2,"wo":1,"cn":1,"ep":2,"ca":1,"us":2}
null
InChI=1S/C20H24O2/c1-15-7-5-8-16(11-15)13-22-14-18-17(12-21)9-6-10-19(18)20(2,3)4/h5-12H,13-14H2,1-4H3
AVGLOKWQAFRPPD-UHFFFAOYSA-N
CC1=CC=CC(COCC2=C(C=CC=C2C=O)C(C)(C)C)=C1
C20H24O2
null
null
3-tert-butyl-2-{[(3-methylphenyl)methoxy]methyl}benzaldehyde
null
null
null
InChI=1S/C15H11F3N2O2/c1-8-2-4-12-13(6-8)20-14(21)10-7-9(22-15(16,17)18)3-5-11(10)19-12/h2-7,19H,1H3,(H,20,21)
AVGNWWFCQPXFLR-UHFFFAOYSA-N
CC1=CC=C2NC3=CC=C(OC(F)(F)F)C=C3C(=O)NC2=C1
C15H11F3N2O2
null
null
6-methyl-13-(trifluoromethoxy)-2,9-diazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
null
null
null
InChI=1S/C20H21Cl3F3N5Si/c1-32(9-4-2-3-5-10-32)18(20(24,25)26)30-17-14(12-7-6-8-13(21)15(12)22)16(23)29-19-27-11-28-31(17)19/h6-8,11,18,30H,2-5,9-10H2,1H3
AVGPGJZTSOYWSC-UHFFFAOYSA-N
C[Si]1(CCCCCC1)C(NC1=C(C(Cl)=NC2=NC=NN12)C1=C(Cl)C(Cl)=CC=C1)C(F)(F)F
C20H21Cl3F3N5Si
C[Si]1(CCCCCC1)C(NC1=C(C(Cl)=NC2=NC=NN12)C1=C(Cl)C(Cl)=CC=C1)C(F)(F)F
null
5-chloro-6-(2,3-dichlorophenyl)-N-[2,2,2-trifluoro-1-(1-methylsilepan-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
null
null
null
InChI=1S/C24H25ClFN7O3/c1-5-9-15-10-8-11-19(33-24(34)31(4)29-30-33)16(15)14-36-21-13-18(26)20(12-17(21)25)32-22(6-2)27-23(28-32)35-7-3/h5,8-13H,6-7,14H2,1-4H3
AVGPYDROYZJETE-UHFFFAOYSA-N
CCOC1=NN(C(CC)=N1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=CC)N2N=NN(C)C2=O)C=C1F
C24H25ClFN7O3
null
null
1-(2-{[2-chloro-4-(3-ethoxy-5-ethyl-1H-1,2,4-triazol-1-yl)-5-fluorophenoxy]methyl}-3-(prop-1-en-1-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H27Cl2FN2O3/c1-4-6-7-15(3)19-20(22(24)27-26-21(19)23)17-9-8-16(14-18(17)25)30-13-12-29-11-10-28-5-2/h4,6,8-9,14-15H,5,7,10-13H2,1-3H3
AVGSWLGVKOPKPU-UHFFFAOYSA-N
CCOCCOCCOC1=CC(F)=C(C=C1)C1=C(Cl)N=NC(Cl)=C1C(C)CC=CC
C22H27Cl2FN2O3
null
null
3,6-dichloro-4-{4-[2-(2-ethoxyethoxy)ethoxy]-2-fluorophenyl}-5-(hex-4-en-2-yl)pyridazine
null
null
null
InChI=1S/C60H84N14O20/c1-30(2)20-39(52(86)72-43(24-34-11-17-37(78)18-12-34)55(89)69-40(21-31(3)4)53(87)73-44(25-49(81)82)56(90)68-38(59(93)94)6-5-19-64-60(62)63)70-57(91)45(26-50(83)84)74-54(88)42(23-33-9-15-36(77)16-10-33)66-48(80)28-65-51(85)41(22-32-7-13-35(76)14-8-32)71-58(92)46(29-75)67-47(79)27-61/h7-18,30-31,38-...
AVGWZBNVZJNHSK-DXYQMANYSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C60H84N14O20
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-carboxypropanamido]-4-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-4-methylpentanamido]-3-carboxypropanamido]-5-carbamimida...
null
null
null
InChI=1S/C21H29N5O4S/c1-8-30-25-18(19-22-13-21(4,5)31-19)15(3)24-23-14(2)16-11-9-10-12-17(16)26(29-7)20(27)28-6/h9-12H,8,13H2,1-7H3/b23-14+,24-15+,25-18-
AVGXAAUVFHTVLP-HATDROOBSA-N
CCO\N=C(\C(\C)=N\N=C(/C)C1=C(C=CC=C1)N(OC)C(=O)OC)/C1=NCC(C)(C)S1
C21H29N5O4S
null
null
methyl N-{2-[(1E)-1-[(E)-2-[(1Z)-1-(5,5-dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1-(ethoxyimino)propan-2-ylidene]hydrazin-1-ylidene]ethyl]phenyl}-N-methoxycarbamate
null
null
null
InChI=1S/C12H25B10N4O2.HI/c1-11-12(5-26-9(27)7-8(25(4)10(26)28)24(3)6-23(7)2)13(11)15(11)16(11)14(11,12)18(12)17(12,13)19(13,15)21(15,16)20(14,16,18)22(17,18,19)21;/h6,13-22H,5H2,1-4H3;1H/q+1;/p-1
AVHBYVVDOFYDRG-UHFFFAOYSA-M
[I-].CN1C=[N+](C)C2=C1N(C)C(=O)N(C[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]696[BH]%129%12[BH]%13%13%15[BH]%10%14%10[BH]17%11[BH]3%13%10[C]49%15(C)[BH]586%12)C2=O
C12H25B10IN4O2
[I-].CN1C=[N+](C)C2=C1N(C)C(=O)N(C[C]1345[BH]678[BH]9%10%11[BH]%12%13%14[BH]696[BH]%129%12[BH]%13%13%15[BH]%10%14%10[BH]17%11[BH]3%13%10[C]49%15(C)[BH]586%12)C2=O
null
3,7,9-trimethyl-1-({9-methyl-1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁶,10λ⁶,11λ⁶,12λ⁶-decaboranonadecacyclo[5.4.1.0¹,³.0¹,⁴.0²,⁶.0²,⁷.0²,¹².0³,⁵.0³,⁶.0⁴,⁹.0⁴,¹¹.0⁵,⁸.0⁵,⁹.0⁶,⁸.0⁷,¹⁰.0⁸,¹⁰.0⁹,¹¹.0¹⁰,¹².0¹¹,¹²]dodecan-8-yl}methyl)-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-7-ium iodide
null
null
null
InChI=1S/C18H23N3O7S/c1-20-18(26)21(10-29(27)8-6-11-5-7-28-9-11)17(25)15(19-20)16(24)14-12(22)3-2-4-13(14)23/h11,22H,2-10H2,1H3
AVHDVXQALGEMDA-UHFFFAOYSA-N
CN1N=C(C(=O)C2=C(O)CCCC2=O)C(=O)N(C[S](=O)CCC2CCOC2)C1=O
C18H23N3O7S
null
null
6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-methyl-4-{[2-(oxolan-3-yl)ethanesulfinyl]methyl}-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C23H27ClFNS2/c1-5-20(15-16(2)3)28-22(26-19-11-9-18(25)10-12-19)13-14-27-23-17(4)7-6-8-21(23)24/h6-14,16,20H,5,15H2,1-4H3/b14-13+,26-22?
AVHGIBHKHMOGKU-YKQUCUQJSA-N
CCC(CC(C)C)SC(\C=C\SC1=C(C)C=CC=C1Cl)=NC1=CC=C(F)C=C1
C23H27ClFNS2
null
null
(2E)-3-[(2-chloro-6-methylphenyl)sulfanyl]-N-(4-fluorophenyl)-1-[(5-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C26H21O4PS.K/c27-25(21-13-5-1-6-14-21)26(32(28,29)30)31(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;/h1-20H,(H,28,29,30);
AVHGMSCIEUVDQB-UHFFFAOYSA-N
[K].O[S](=O)(=O)C(C(=O)C1=CC=CC=C1)=[P](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C26H21KO4PS
[K].OS(=O)(=O)C(C(=O)C1=CC=CC=C1)=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
2-oxo-2-phenyl-1-(triphenyl-λ⁵-phosphanylidene)ethane-1-sulfonic acid potassium
null
null
null
InChI=1S/C22H20F4N4O2S/c1-12-8-20-16(9-18(12)23)17(10-27)21(30(20)14-4-3-5-14)19-7-6-15(11-28-19)33(31,32)29-13(2)22(24,25)26/h6-9,11,13-14,29H,3-5H2,1-2H3/t13-/m1/s1/i13D
AVHHSLMZDSIEGZ-CIELDJHYSA-N
[2H][C@@](C)(N[S](=O)(=O)C1=CC=C(N=C1)C1=C(C#N)C2=CC(F)=C(C)C=C2N1C1CCC1)C(F)(F)F
C22H20F4N4O2S
null
null
6-(3-cyano-1-cyclobutyl-5-fluoro-6-methyl-1H-indol-2-yl)-N-[(2S)-1,1,1-trifluoro(2-²H)propan-2-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H19F2N5O3/c1-12(27-31-11-13-7-8-16(22)17(23)9-13)20-25-10-14-5-4-6-15(18(14)26-20)19(28-30-3)21(29)24-2/h4-10H,11H2,1-3H3,(H,24,29)/b27-12+,28-19+
AVHKETAJSGHAJQ-CFWKWGCVSA-N
CNC(=O)C(=N\OC)\C1=CC=CC2=C1N=C(N=C2)C(\C)=N\OCC1=CC(F)=C(F)C=C1
C21H19F2N5O3
null
null
(2E)-2-{2-[(1E)-1-{[(3,4-difluorophenyl)methoxy]imino}ethyl]quinazolin-8-yl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C14H17NO5/c1-2-10-9-19-8-7-13(10)20-14(16)11-3-5-12(6-4-11)15(17)18/h3-6,10,13H,2,7-9H2,1H3
AVHOMXOZGSVZIO-UHFFFAOYSA-N
CCC1COCCC1OC(=O)C1=CC=C(C=C1)[N](=O)=O
C14H17NO5
null
null
3-ethyloxan-4-yl 4-nitrobenzoate
null
null
null
InChI=1S/C25H39N5O8/c1-29(2)22(35)19(15-8-5-4-6-9-15)27-23(36)25(11-12-25)28-20(33)17-10-7-13-30(17)21(34)16(14-18(31)32)26-24(37)38-3/h15-17,19H,4-14H2,1-3H3,(H,26,37)(H,27,36)(H,28,33)(H,31,32)/t16-,17+,19-/m0/s1
AVHOXFHOGWWJKV-SCTDSRPQSA-N
COC(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@@H]1C(=O)NC1(CC1)C(=O)N[C@@H](C1CCCCC1)C(=O)N(C)C
C25H39N5O8
null
null
(3S)-4-[(2R)-2-[(1-{[(S)-cyclohexyl(dimethylcarbamoyl)methyl]carbamoyl}cyclopropyl)carbamoyl]pyrrolidin-1-yl]-3-[(methoxycarbonyl)amino]-4-oxobutanoic acid
null
null
null
InChI=1S/C42H70N16O15/c1-21(52-35(67)25(8-5-15-50-42(47)48)53-31(62)18-51-34(66)24(44)6-4-14-49-41(45)46)33(65)57-29(19-59)39(71)56-28(17-32(63)64)38(70)55-27(16-22-9-11-23(61)12-10-22)37(69)54-26(7-2-3-13-43)36(68)58-30(20-60)40(72)73/h9-12,21,24-30,59-61H,2-8,13-20,43-44H2,1H3,(H,51,66)(H,52,67)(H,53,62)(H,54,69)(H,5...
AVHRKQRIXHETMU-DYYMGMNTSA-N
C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
C42H70N16O15
null
null
(3S)-3-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}pentyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-3-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]propanoic acid
null
null
null
InChI=1S/C35H48N6O15/c42-33(37-8-11-51-14-17-53-16-13-50-10-7-36-30-3-1-27(40(46)47)25-32(30)41(48)49)5-6-34(43)38-9-12-52-15-18-54-19-20-55-21-22-56-28-2-4-29-26(23-28)24-31(39-29)35(44)45/h1-4,23-25,36,39H,5-22H2,(H,37,42)(H,38,43)(H,44,45)
AVHTURIFRRPYFD-UHFFFAOYSA-N
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCOC2=CC3=C(C=C2)NC(=C3)C(=O)O
C35H48N6O15
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NCCOCCOCCOCCNC(=O)CCC(=O)NCCOCCOCCOCCOC2=CC3=C(C=C2)NC(=C3)C(=O)O
5-[2-[2-[2-[2-[[4-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-1H-indole-2-carboxylic acid
5-{2-[2-(2-{2-[3-({2-[2-(2-{2-[(2,4-dinitrophenyl)amino]ethoxy}ethoxy)ethoxy]ethyl}carbamoyl)propanamido]ethoxy}ethoxy)ethoxy]ethoxy}-1H-indole-2-carboxylic acid
null
null
null
InChI=1S/C13H16N2O2/c1-11-14-15-13(17-11)8-5-9-16-10-12-6-3-2-4-7-12/h2-4,6-7H,5,8-10H2,1H3
AVHUWTGQTXORPZ-UHFFFAOYSA-N
CC1=NN=C(O1)CCCOCC2=CC=CC=C2
C13H16N2O2
CC1=NN=C(O1)CCCOCC2=CC=CC=C2
2-methyl-5-(3-phenylmethoxypropyl)-1,3,4-oxadiazole
2-[3-(benzyloxy)propyl]-5-methyl-1,3,4-oxadiazole
null
null
null
InChI=1S/C19H13F12N3O2S/c1-2-37(36)13-9(16(22,23)24)4-3-5-10(13)33-7-6-12-32-11(8-34(12)14(33)35)15(20,21)17(25,26)18(27,28)19(29,30)31/h3-5,8H,2,6-7H2,1H3
AVHVENUFOFXCGJ-UHFFFAOYSA-N
CC[S](=O)C1=C(C=CC=C1C(F)(F)F)N1CCC2=NC(=CN2C1=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C19H13F12N3O2S
null
null
6-[2-(ethanesulfinyl)-3-(trifluoromethyl)phenyl]-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5H,6H,7H,8H-imidazo[1,2-c]pyrimidin-5-one
null
null
null
InChI=1S/C26H22ClFN4O2/c27-24-16-23(32(30-24)20-10-9-17-6-3-4-7-18(17)14-20)26(34)29-22-12-11-19(15-21(22)28)31-13-5-1-2-8-25(31)33/h3-4,6-7,9-12,14-16H,1-2,5,8,13H2,(H,29,34)
AVIBDNRFNUXUTB-UHFFFAOYSA-N
FC1=C(NC(=O)C2=CC(Cl)=NN2C2=CC3=C(C=CC=C3)C=C2)C=CC(=C1)N1CCCCCC1=O
C26H22ClFN4O2
null
null
3-chloro-N-[2-fluoro-4-(2-oxoazepan-1-yl)phenyl]-1-(naphthalen-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C18H20N4O/c1-3-14-5-4-6-16(19)15(14)12-23-18-8-10-22(21-18)17-11-20-9-7-13(17)2/h4-11H,3,12,19H2,1-2H3
AVICLRKDJRIGDX-UHFFFAOYSA-N
CCC1=C(COC2=NN(C=C2)C2=CN=CC=C2C)C(N)=CC=C1
C18H20N4O
null
null
3-ethyl-2-({[1-(4-methylpyridin-3-yl)-1H-pyrazol-3-yl]oxy}methyl)aniline
null
null
null
InChI=1S/C21H21N4.ClH/c1-17-14-18(2)25(22-17)21-11-7-6-10-20(21)24-13-12-23(16-24)15-19-8-4-3-5-9-19;/h3-14,16H,15H2,1-2H3;1H/q+1;/p-1
AVIGZIBZDLJJGQ-UHFFFAOYSA-M
CC1=CC(=NN1C2=CC=CC=C2N3C=C[N+](=C3)CC4=CC=CC=C4)C.[Cl-]
C21H21ClN4
CC1=CC(=NN1C2=CC=CC=C2N3C=C[N+](=C3)CC4=CC=CC=C4)C.[Cl-]
1-[2-(3-benzylimidazol-3-ium-1-yl)phenyl]-3,5-dimethylpyrazole;chloride
3-benzyl-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3H-1λ⁵-imidazol-1-ylium chloride
null
null
null
InChI=1S/C23H19N7O5S/c24-22(32)20-15-10-12-28(14-8-9-18(26-13-14)29-11-4-3-7-19(29)31)23(33)21(15)30(27-20)16-5-1-2-6-17(16)36(25,34)35/h1-9,11,13H,10,12H2,(H2,24,32)(H2,25,34,35)
AVIICURVSXDHLA-UHFFFAOYSA-N
NC(=O)C1=NN(C2=C1CCN(C1=CN=C(C=C1)N1C=CC=CC1=O)C2=O)C1=C(C=CC=C1)[S](N)(=O)=O
C23H19N7O5S
null
null
7-oxo-6-{2-oxo-2H-[1,2'-bipyridin]-5'-yl}-1-(2-sulfamoylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxamide
null
null
null
InChI=1S/C28H25Cl2F3N4O8/c1-27(2,3)45-24(39)25(43-23(38)15-10-7-11-15)44-26(40)34-21-19(14-8-5-4-6-9-14)22(37(41)42)35-36(21)20-17(29)12-16(13-18(20)30)28(31,32)33/h4-6,8-9,12-13,15,25H,7,10-11H2,1-3H3,(H,34,40)
AVIILCADIBCSQO-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)[N](=O)=O)C1=CC=CC=C1)OC(=O)C1CCC1
C28H25Cl2F3N4O8
null
null
tert-butyl 2-(cyclobutanecarbonyloxy)-2-[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-nitro-4-phenyl-1H-pyrazol-5-yl}carbamoyl)oxy]acetate
null
null
null
InChI=1S/C28H35ClO2S/c1-7-8-19(4)32-28(5,6)21-15-25(30)27(26(31)16-21)24-14-20(10-9-17(24)2)23-12-11-22(29)13-18(23)3/h9-14,19,21,27H,7-8,15-16H2,1-6H3
AVINFOPCDJZLEK-UHFFFAOYSA-N
CCCC(C)SC(C)(C)C1CC(=O)C(C(=O)C1)C1=CC(=CC=C1C)C1=C(C)C=C(Cl)C=C1
C28H35ClO2S
null
null
2-{4'-chloro-2',4-dimethyl-[1,1'-biphenyl]-3-yl}-5-[2-(pentan-2-ylsulfanyl)propan-2-yl]cyclohexane-1,3-dione
null
null
null
InChI=1S/C13H12Cl2N6O3/c1-23-12-13(24-2)17-10-7(16-12)5-6(14)9(15)8(10)11-18-19-20-21(11)3-4-22/h5,22H,3-4H2,1-2H3
AVIPZABKLHJVIM-UHFFFAOYSA-N
COC1=NC2=CC(=C(C(=C2N=C1OC)C3=NN=NN3CCO)Cl)Cl
C13H12Cl2N6O3
COC1=NC2=CC(=C(C(=C2N=C1OC)C3=NN=NN3CCO)Cl)Cl
2-[5-(6,7-dichloro-2,3-dimethoxyquinoxalin-5-yl)tetrazol-1-yl]ethanol
2-[5-(6,7-dichloro-2,3-dimethoxyquinoxalin-5-yl)-1H-1,2,3,4-tetrazol-1-yl]ethan-1-ol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002563","CHEMONTID:0000128","CHEMONTID:0002448","CHEMONTID:0001030","CHEMONTID:0000111","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0002460","CHEMONTID:0000286","CHEMONTID:0001516","CHEMONTID:0004150"],"substituents":["Quinoxaline","Methoxypyrazine","Alky...
{"cn":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/C19H23NO3S/c1-13-17(11-24(21)16-7-5-4-6-8-16)20-14(2)18(15-9-10-15)19(13)23-12-22-3/h4-8,15H,9-12H2,1-3H3
AVISSQTWTVMFFX-UHFFFAOYSA-N
COCOC1=C(C)C(C[S](=O)C2=CC=CC=C2)=NC(C)=C1C1CC1
C19H23NO3S
null
null
2-[(benzenesulfinyl)methyl]-5-cyclopropyl-4-(methoxymethoxy)-3,6-dimethylpyridine
null
null
null
InChI=1S/C51H28N4O3/c1-2-13-29(14-3-1)49-52-50(54-51(53-49)55-39-20-8-4-15-31(39)32-16-5-9-21-40(32)55)35-19-12-24-44-45(35)38-28-36(46-34-18-7-11-23-42(34)57-48(46)47(38)58-44)30-25-26-43-37(27-30)33-17-6-10-22-41(33)56-43/h1-28H
AVIXZGLWFCIAMO-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC(=CC=C12)C1=CC2=C(OC3=CC=CC(=C23)C2=NC(=NC(=N2)N2C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC=C2)C2=C1C1=CC=CC=C1O2
C51H28N4O3
null
null
9-[4-(12-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl}-3,20-dioxapentacyclo[11.7.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]-9H-carbazole
null
null
null
InChI=1S/C6H14O2/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3/t6-/m1/s1
AVIYEYCFMVPYST-ZCFIWIBFSA-N
CCC[C@H](CCO)O
C6H14O2
CCCC(CCO)O
(3R)-hexane-1,3-diol
(3R)-hexane-1,3-diol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001661","CHEMONTID:0000286","CHEMONTID:0004150"],"substituents":["Fatty alcohol","Secondary alcohol","Organic oxygen compound","Hydrocarbon derivative","Primary alcohol","Organooxygen compound","Alcohol","Aliphatic acyclic compound"],"superclass":"CHEMONTID:0000...
{"wo":2,"ep":2,"gb":1,"us":2}
null
InChI=1S/C10H13N3OS/c11-12-9(14)10-13(6-7-15-10)8-4-2-1-3-5-8/h1-5,10H,6-7,11H2,(H,12,14)
AVIYKLWAGQYORK-UHFFFAOYSA-N
C1CSC(N1C2=CC=CC=C2)C(=O)NN
C10H13N3OS
C1CSC(N1C2=CC=CC=C2)C(=O)NN
3-phenyl-1,3-thiazolidine-2-carbohydrazide
3-phenyl-1,3-thiazolidine-2-carbohydrazide
{"alternativeParents":["CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0000226","CHEMONTID:0001165","CHEMONTID:0003862","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000060","intermediateNodes":["CHEMONTID:0000347"],"kingdom":"CHEMONTI...
null
null
InChI=1S/C23H19NO3/c25-18-10-6-16(7-11-18)23(17-8-12-19(26)13-9-17)20-5-1-3-15-4-2-14-24(21(15)20)22(23)27/h1,3,5-13,25-26H,2,4,14H2
AVIZBQMLSHUCOL-UHFFFAOYSA-N
OC1=CC=C(C=C1)C1(C(=O)N2CCCC3=C2C1=CC=C3)C1=CC=C(O)C=C1
C23H19NO3
OC1=CC=C(C=C1)C1(C(=O)N2CCCC3=C2C1=CC=C3)C1=CC=C(O)C=C1
null
3,3-bis(4-hydroxyphenyl)-1-azatricyclo[6.3.1.0⁴,¹²]dodeca-4,6,8(12)-trien-2-one
{"alternativeParents":["CHEMONTID:0000211","CHEMONTID:0004646","CHEMONTID:0002279","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0001715","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C10H15I/c1-3-8(2)9-6-4-5-7-10(9)11/h3,8H,1,4-7H2,2H3
AVJKXDRLEDSPKQ-UHFFFAOYSA-N
CC(C=C)C1=C(I)CCCC1
C10H15I
null
null
1-(but-3-en-2-yl)-2-iodocyclohex-1-ene
null
null
null
InChI=1S/C26H28BrF3N6O3/c1-2-38-24(37)19-9-16-13-34(6-4-8-36(16)33-19)23-17-10-18(29)20(27)21(30)22(17)31-25(32-23)39-14-26-5-3-7-35(26)12-15(28)11-26/h9-10,15H,2-8,11-14H2,1H3/t15-,26+/m1/s1
AVJMURXRSUMEEZ-WZQKQDCOSA-N
CCOC(=O)C1=NN2CCCN(CC2=C1)C1=NC(OC[C@@]23CCCN2C[C@H](F)C3)=NC2=C1C=C(F)C(Br)=C2F
C26H28BrF3N6O3
CCOC(=O)C1=NN2CCCN(CC2=C1)C1=NC(OCC23CCCN2CC(F)C3)=NC2=C1C=C(F)C(Br)=C2F
null
ethyl 5-(2-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-7-bromo-6,8-difluoroquinazolin-4-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
null
null
null
InChI=1S/C21H16ClF3N4O4/c1-11-8-12(13-9-32-19(22)18(13)23)6-7-16(11)31-10-14-15(29-21(30)28(2)26-27-29)4-3-5-17(14)33-20(24)25/h3-9,20H,10H2,1-2H3
AVJPWFJXOOOQJO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(C=C2)C2=COC(Cl)=C2F)C(OC(F)F)=CC=C1
C21H16ClF3N4O4
null
null
1-(2-{[4-(5-chloro-4-fluorofuran-3-yl)-2-methylphenoxy]methyl}-3-(difluoromethoxy)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H32F3NOS2/c1-6-19(5)24(7-2)33-25(30-23-14-9-8-13-22(23)26(27,28)29)15-16-32-21-12-10-11-20(17-21)31-18(3)4/h8-19,24H,6-7H2,1-5H3/b16-15+,30-25?
AVJQBNRUTCOFDN-LPULINDHSA-N
CCC(C)C(CC)SC(\C=C\SC1=CC(OC(C)C)=CC=C1)=NC1=C(C=CC=C1)C(F)(F)F
C26H32F3NOS2
null
null
(2E)-1-[(4-methylhexan-3-yl)sulfanyl]-3-{[3-(propan-2-yloxy)phenyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null