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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/C15H22NO.ClHO4/c1-4-16(5-2,6-3)13-12-15(17)14-10-8-7-9-11-14;2-1(3,4)5/h7-13H,4-6H2,1-3H3;(H,2,3,4,5)/q+1;/p-1/b13-12+;
AWXUUEUCRIXMOL-UEIGIMKUSA-M
[O-][Cl](=O)(=O)=O.CC[N+](CC)(CC)\C=C\C(=O)C1=CC=CC=C1
C15H22ClNO5
null
null
triethyl[(1E)-3-oxo-3-phenylprop-1-en-1-yl]azanium perchlorate
null
null
null
InChI=1S/C62H42N2S/c1-41-20-14-17-31-53(41)63(47-36-34-43(35-37-47)42-21-6-2-7-22-42)48-38-39-49-52(40-48)62(44-23-8-3-9-24-44,45-25-10-4-11-26-45)59-58(49)61-57(51-30-16-19-33-55(51)65-61)56-50-29-15-18-32-54(50)64(60(56)59)46-27-12-5-13-28-46/h2-40H,1H3
AWXWXCXHXICKNM-UHFFFAOYSA-N
CC1=C(C=CC=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C2C(=C1)C(C1=C2C2=C(C3=CC=CC=C3S2)C2=C1N(C1=CC=CC=C21)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C62H42N2S
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(2-methylphenyl)-18,18,21-triphenyl-9-thia-21-azaheptacyclo[18.7.0.0²,¹⁰.0³,⁸.0¹¹,¹⁹.0¹²,¹⁷.0²²,²⁷]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaen-15-amine
null
null
null
InChI=1S/C60H40N2/c1-5-20-42(21-6-1)59-52-40-43-22-13-14-29-48(43)56(57(52)51-31-16-18-34-54(51)61-59)41-36-38-47(39-37-41)62(46-27-11-4-12-28-46)55-35-19-32-50-49-30-15-17-33-53(49)60(58(50)55,44-23-7-2-8-24-44)45-25-9-3-10-26-45/h1-40H
AWXXIUWCMLSRMV-UHFFFAOYSA-N
C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=C2C=CC=CC2=CC2=C(N=C3C=CC=CC3=C12)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1
C60H40N2
null
null
N,9,9-triphenyl-N-[4-(6-phenyl-5-azatetraphen-12-yl)phenyl]-9H-fluoren-1-amine
null
null
null
InChI=1S/C12H20N6O4/c13-10(21)11-15-6-18(16-11)12-9(20)8(19)7(22-12)5-17-3-1-14-2-4-17/h6-9,12,14,19-20H,1-5H2,(H2,13,21)/t7-,8-,9-,12-/m1/s1
AWXXWPWZXQVYPF-MFYTUXHUSA-N
NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](CN2CCNCC2)[C@@H](O)[C@H]1O
C12H20N6O4
NC(=O)C1=NN(C=N1)C1OC(CN2CCNCC2)C(O)C1O
null
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(piperazin-1-yl)methyl]oxolan-2-yl]-1H-1,2,4-triazole-3-carboxamide
null
null
null
InChI=1S/C25H24N4O5/c1-25(2,3)34-24(32)27-17-9-6-15-11-21(29-20(15)13-17)22(30)26-16-8-5-14-7-10-18(23(31)33-4)28-19(14)12-16/h5-13,29H,1-4H3,(H,26,30)(H,27,32)
AWXYOIAIRDUVJY-UHFFFAOYSA-N
COC(=O)C1=NC2=C(C=CC(NC(=O)C3=CC4=CC=C(NC(=O)OC(C)(C)C)C=C4N3)=C2)C=C1
C25H24N4O5
null
null
methyl 7-(6-{[(tert-butoxy)carbonyl]amino}-1H-indole-2-amido)quinoline-2-carboxylate
null
null
null
InChI=1S/C35H36N4O6S/c1-5-45-31-9-7-6-8-28(31)35(38-22-25-19-26(38)21-37(25)24-14-16-36-17-15-24)29-18-23(2)10-12-30(29)39(34(35)40)46(41,42)33-13-11-27(43-3)20-32(33)44-4/h6-18,20,25-26H,5,19,21-22H2,1-4H3/t25-,26-,35?/m1/s1
AWXZJTLCGCNIAK-UVDOUTGVSA-N
[H][C@@]12CN([C@@]([H])(CN1C1=CC=NC=C1)C2)C1(C(=O)N(C2=CC=C(C)C=C12)[S](=O)(=O)C1=C(OC)C=C(OC)C=C1)C1=C(OCC)C=CC=C1
C35H36N4O6S
[H]C12CN(C([H])(CN1C1=CC=NC=C1)C2)C1(C(=O)N(C2=CC=C(C)C=C12)S(=O)(=O)C1=C(OC)C=C(OC)C=C1)C1=C(OCC)C=CC=C1
null
1-(2,4-dimethoxybenzenesulfonyl)-3-(2-ethoxyphenyl)-5-methyl-3-[(1R,4R)-5-(pyridin-4-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C20H25NO3/c1-11(2)15-8-7-9-16(12(3)4)19(15)21-14(6)18-17(22)10-13(5)24-20(18)23/h7-12,22H,1-6H3/b21-14+
AWYBXINMTVKPLQ-KGENOOAVSA-N
CC(C)C1=CC=CC(C(C)C)=C1\N=C(/C)C1=C(O)C=C(C)OC1=O
C20H25NO3
CC(C)C1=CC=CC(C(C)C)=C1N=C(C)C1=C(O)C=C(C)OC1=O
null
3-[(1E)-1-{[2,6-bis(propan-2-yl)phenyl]imino}ethyl]-4-hydroxy-6-methyl-2H-pyran-2-one
null
null
null
InChI=1S/C21H27ClN2O2/c1-14-11-18(16-5-4-6-17(22)12-16)19(23-14)20(25)24-9-7-15(8-10-24)13-21(2,3)26/h4-6,11-12,15,23,26H,7-10,13H2,1-3H3
AWYGUAGQXLQHRP-UHFFFAOYSA-N
CC1=CC(=C(N1)C(=O)N2CCC(CC2)CC(C)(C)O)C3=CC(=CC=C3)Cl
C21H27ClN2O2
CC1=CC(=C(N1)C(=O)N2CCC(CC2)CC(C)(C)O)C3=CC(=CC=C3)Cl
[3-(3-chlorophenyl)-5-methyl-1H-pyrrol-2-yl]-[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]methanone
1-{1-[3-(3-chlorophenyl)-5-methyl-1H-pyrrole-2-carbonyl]piperidin-4-yl}-2-methylpropan-2-ol
{"alternativeParents":["CHEMONTID:0000335","CHEMONTID:0002556","CHEMONTID:0004817","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002334","...
{"wo":1}
null
InChI=1S/C13H13NO2/c1-8(2)13(16)14-10-5-3-9-4-6-12(15)11(9)7-10/h3,5,7H,1,4,6H2,2H3,(H,14,16)
AWYGZIZMTMKBLV-UHFFFAOYSA-N
CC(=C)C(=O)NC1=CC2=C(CCC2=O)C=C1
C13H13NO2
CC(=C)C(=O)NC1=CC2=C(CCC2=O)C=C1
2-methyl-N-(3-oxo-1,2-dihydroinden-5-yl)prop-2-enamide
2-methyl-N-(3-oxo-2,3-dihydro-1H-inden-5-yl)prop-2-enamide
null
null
null
InChI=1S/C16H18O5/c1-17-12-9-8-11(10-15(12)19-3)21-14-7-5-6-13(18-2)16(14)20-4/h5-10H,1-4H3
AWYJOMQJQNVZDU-UHFFFAOYSA-N
COC1=CC=CC(OC2=CC(OC)=C(OC)C=C2)=C1OC
C16H18O5
null
null
1-(3,4-dimethoxyphenoxy)-2,3-dimethoxybenzene
null
null
null
InChI=1S/C16H25N/c1-5-10-14(6-2)16(17-13(3)4)15-11-8-7-9-12-15/h6-9,11-14,16-17H,2,5,10H2,1,3-4H3/t14-,16-/m1/s1
AWYJUOALLDAAKO-GDBMZVCRSA-N
CCC[C@@H](C=C)[C@@H](NC(C)C)C1=CC=CC=C1
C16H25N
CCCC(C=C)C(NC(C)C)C1=CC=CC=C1
null
[(1R,2S)-2-ethenyl-1-phenylpentyl](propan-2-yl)amine
null
null
null
InChI=1S/C18H21ClF3N3/c1-11(2)17-24-16(19)15-14(23-9-10-25(15)17)8-5-12-3-6-13(7-4-12)18(20,21)22/h3-4,6-7,11,14,23H,5,8-10H2,1-2H3
AWYKLWKQDVNUPM-UHFFFAOYSA-N
CC(C)C1=NC(=C2N1CCNC2CCC3=CC=C(C=C3)C(F)(F)F)Cl
C18H21ClF3N3
CC(C)C1=NC(=C2N1CCNC2CCC3=CC=C(C=C3)C(F)(F)F)Cl
1-chloro-3-propan-2-yl-8-[2-[4-(trifluoromethyl)phenyl]ethyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
1-chloro-3-(propan-2-yl)-8-{2-[4-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
{"alternativeParents":["CHEMONTID:0003899","CHEMONTID:0002311","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"br":1,"ca":1,"ep":2,"jp":1,"no":1,"us":2,"wo":1}
null
InChI=1S/C25H24F6N2O3/c1-3-19-20(33-22(16-4-5-16)14(2)23(19)36-21(34)6-8-32)7-9-35-13-15-10-17(24(26,27)28)12-18(11-15)25(29,30)31/h10-12,16H,3-7,9,13H2,1-2H3
AWYOHLZLIHHTGS-UHFFFAOYSA-N
CCC1=C(OC(=O)CC#N)C(C)=C(N=C1CCOCC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C1CC1
C25H24F6N2O3
null
null
2-(2-{[3,5-bis(trifluoromethyl)phenyl]methoxy}ethyl)-6-cyclopropyl-3-ethyl-5-methylpyridin-4-yl 2-cyanoacetate
null
null
null
InChI=1S/C8H16O2S/c1-4-9-7(10-5-2)8(3)6-11-8/h7H,4-6H2,1-3H3
AWYOMDPTUPPMQK-UHFFFAOYSA-N
CCOC(OCC)C1(C)CS1
C8H16O2S
null
null
2-(diethoxymethyl)-2-methylthiirane
null
null
null
InChI=1S/C57H48N4O6S3/c1-7-58-55(62)52(56(63)59(8-2)57(58)68)51-47-33-49(35-9-13-37(14-10-35)60(39-17-25-43(64-3)26-18-39)40-19-27-44(65-4)28-20-40)69-53(47)54-48(51)34-50(70-54)36-11-15-38(16-12-36)61(41-21-29-45(66-5)30-22-41)42-23-31-46(67-6)32-24-42/h9-34H,7-8H2,1-6H3
AWYSHMGEUSXRDH-UHFFFAOYSA-N
CCN1C(=S)N(CC)C(=O)C(=C2C3=C(SC(=C3)C3=CC=C(C=C3)N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C3=C2C=C(S3)C2=CC=C(C=C2)N(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C1=O
C57H48N4O6S3
CCN1C(=S)N(CC)C(=O)C(=C2C3=C(SC(=C3)C3=CC=C(C=C3)N(C3=CC=C(OC)C=C3)C3=CC=C(OC)C=C3)C3=C2C=C(S3)C2=CC=C(C=C2)N(C2=CC=C(OC)C=C2)C2=CC=C(OC)C=C2)C1=O
null
5-[4,10-bis({4-[bis(4-methoxyphenyl)amino]phenyl})-3,11-dithiatricyclo[6.3.0.0²,⁶]undeca-1(8),2(6),4,9-tetraen-7-ylidene]-1,3-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
null
null
null
InChI=1S/C19H19F5N4O3S/c1-18(2)8-15(29)28(17(22)19(23,24)16(20)21)14-4-3-12(7-13(14)18)27-32(30,31)10-11-5-6-25-26-9-11/h3-7,9,16-17,27H,8,10H2,1-2H3
AWYWZSYBURFLDM-UHFFFAOYSA-N
CC1(C)CC(=O)N(C(F)C(F)(F)C(F)F)C2=CC=C(N[S](=O)(=O)CC3=CN=NC=C3)C=C12
C19H19F5N4O3S
null
null
N-[4,4-dimethyl-2-oxo-1-(1,2,2,3,3-pentafluoropropyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1-(pyridazin-4-yl)methanesulfonamide
null
null
null
InChI=1S/C27H23N5O2S/c1-18(2)22-10-7-11-25(32-27(33)31(3)29-30-32)23(22)17-35-26-28-24(16-34-26)21-14-12-20(13-15-21)19-8-5-4-6-9-19/h4-16H,1,17H2,2-3H3
AWZCAGMNVIWHPA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=NC(=CO2)C2=CC=C(C=C2)C2=CC=CC=C2)C(=CC=C1)C(C)=C
C27H23N5O2S
null
null
1-(2-{[(4-{[1,1'-biphenyl]-4-yl}-1,3-oxazol-2-yl)sulfanyl]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H31FN4O4/c1-3-19(2)36(23-6-4-5-20(15-23)16-33)28(37)18-35-17-24(25-11-12-27-26(34-25)13-14-40-27)29(31(38)39)30(35)21-7-9-22(32)10-8-21/h4-12,15,19,24,29-30H,3,13-14,17-18H2,1-2H3,(H,38,39)/t19?,24-,29-,30+/m1/s1
AWZDRVODQGELFD-UZZPFRJQSA-N
CCC(C)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(F)C=C1)C(O)=O)C1=CC=C2OCCC2=N1)C1=CC(=CC=C1)C#N
C31H31FN4O4
null
null
(2R,3R,4R)-1-{[(butan-2-yl)(3-cyanophenyl)carbamoyl]methyl}-2-(4-fluorophenyl)-4-{2H,3H-furo[3,2-b]pyridin-5-yl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C10H16O8S/c1-13-4-6-5(14-2)8-9(18-19(3,11)12)7(4)16-10(15-6)17-8/h4-10H,1-3H3/t4-,5-,6?,7-,8+,9+,10?/m1/s1
AWZJILQWTVVYIC-GHQISYRESA-N
[H][C@]12OC3OC([C@H]1OC)[C@@H](OC)[C@@]([H])(O3)[C@@H]2O[S](C)(=O)=O
C10H16O8S
[H]C12OC3OC(C1OC)C(OC)C([H])(O3)C2OS(C)(=O)=O
null
(5R,6R,7S,8R,9R)-8,9-dimethoxy-2,4,10-trioxatricyclo[3.3.1.1³,⁷]decan-6-yl methanesulfonate
null
null
null
InChI=1S/C24H14BrF13N2O2/c25-17-5-11(2-4-16(24(36,37)38)12-6-13(23(33,34)35)8-14(26)7-12)1-3-15(17)19(41)40-18(9-21(27,28)29)20(42)39-10-22(30,31)32/h1-9,16H,10H2,(H,39,42)(H,40,41)/b4-2+,18-9?
AWZKBKZXNFNZSZ-YFBZLCJUSA-N
FC1=CC(=CC(=C1)C(F)(F)F)C(\C=C\C1=CC(Br)=C(C=C1)C(=O)NC(=CC(F)(F)F)C(=O)NCC(F)(F)F)C(F)(F)F
C24H14BrF13N2O2
null
null
2-({2-bromo-4-[(1E)-4,4,4-trifluoro-3-[3-fluoro-5-(trifluoromethyl)phenyl]but-1-en-1-yl]phenyl}formamido)-4,4,4-trifluoro-N-(2,2,2-trifluoroethyl)but-2-enamide
null
null
null
InChI=1S/C22H23N3O5/c1-25-15(14-29-20-10-5-4-9-19(20)26-2)13-17-16(7-6-8-18(17)25)21(23-27-3)22-24-30-12-11-28-22/h4-10,13H,11-12,14H2,1-3H3/b23-21+
AWZKRTSNFIRHAV-XTQSDGFTSA-N
CO\N=C(\C1=NOCCO1)C1=C2C=C(COC3=C(OC)C=CC=C3)N(C)C2=CC=C1
C22H23N3O5
null
null
(E)-[(5,6-dihydro-1,4,2-dioxazin-3-yl)({2-[(2-methoxyphenoxy)methyl]-1-methyl-1H-indol-4-yl})methylidene](methoxy)amine
null
null
null
InChI=1S/C21H18F6N2O3S/c1-2-30-19(18(33)28-12-13-6-4-3-5-7-13)11-17(29-32-19)14-8-15(20(22,23)24)10-16(9-14)31-21(25,26)27/h3-10H,2,11-12H2,1H3,(H,28,33)
AWZMFXOXOSXCMF-UHFFFAOYSA-N
CCOC1(CC(=NO1)C1=CC(=CC(OC(F)(F)F)=C1)C(F)(F)F)C(=S)NCC1=CC=CC=C1
C21H18F6N2O3S
null
null
N-benzyl-5-ethoxy-3-[3-(trifluoromethoxy)-5-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carbothioamide
null
null
null
InChI=1S/4C19H16O2P.Au.ClH.2Fe/c4*1-21-19(20)17-13-8-14-18(17)22(15-9-4-2-5-10-15)16-11-6-3-7-12-16;;;;/h4*2-14H,1H3;;1H;;/q4*-1;+1;;2*+2/p-1
AWZMRNSKNQTCIZ-UHFFFAOYSA-M
[Fe++]123456789[C-]%10([P]([Au+]%11([P](C%12=CC=CC=C%12)(C%12=CC=CC=C%12)[C-]11[C]2(=[CH]3[CH]4=[CH]51)C(=O)OC)[P](C1=CC=CC=C1)(C1=CC=CC=C1)[C-]12[Fe++]345%12%13%14%15%16[C-]%17([P]%11(C%11=CC=CC=C%11)C%11=CC=CC=C%11)[C]3(=[CH]4[CH]5=[CH]%12%17)C(=O)OC)(C3=CC=CC=C3)C3=CC=CC=C3)[C]6(=[CH]7[CH]8=[CH]9%10)C(=O)OC.COC(=O)[...
C76H64AuClFe2O8P4
null
null
null
null
null
null
InChI=1S/C25H29F3N2O2S2/c1-3-4-5-6-7-9-19(2)34-24(29-21-14-12-20(13-15-21)25(26,27)28)16-17-33-23-11-8-10-22(18-23)30(31)32/h8,10-19H,3-7,9H2,1-2H3/b17-16+,29-24?
AWZSQZCEOMQBKO-JZHVDDJVSA-N
CCCCCCCC(C)SC(\C=C\SC1=CC(=CC=C1)[N](=O)=O)=NC1=CC=C(C=C1)C(F)(F)F
C25H29F3N2O2S2
null
null
(2E)-3-[(3-nitrophenyl)sulfanyl]-1-(nonan-2-ylsulfanyl)-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C17H12Br2F4N4OS/c1-8(25-16(28)13-14(17(21,22)23)24-7-29-13)4-9-2-3-10(5-12(9)20)27-6-11(18)15(19)26-27/h2-3,5-8H,4H2,1H3,(H,25,28)
AWZUBEGXQQNBSV-UHFFFAOYSA-N
CC(CC1=C(F)C=C(C=C1)N1C=C(Br)C(Br)=N1)NC(=O)C1=C(N=CS1)C(F)(F)F
C17H12Br2F4N4OS
null
null
N-{1-[4-(3,4-dibromo-1H-pyrazol-1-yl)-2-fluorophenyl]propan-2-yl}-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C22H22N2O5S2/c1-7-13-10-9-11-14-15(21(30-6)31-18(13)14)16-17(29-22(26)28-12(3)4)19(27-5)23-24(8-2)20(16)25/h1,9-12H,8H2,2-6H3
AXABDHHNUJOSIN-UHFFFAOYSA-N
CCN1N=C(OC)C(OC(=O)OC(C)C)=C(C2=C(SC)SC3=C(C=CC=C23)C#C)C1=O
C22H22N2O5S2
null
null
1-ethyl-5-[7-ethynyl-2-(methylsulfanyl)-1-benzothiophen-3-yl]-3-methoxy-6-oxo-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C16H11BrFN3S/c17-10-3-1-9(2-4-10)15-20-13-8-11(18)7-12-14(13)21(15)6-5-19-16(12)22/h1-4,7-8H,5-6H2,(H,19,22)
AXACFQAADFBDKD-UHFFFAOYSA-N
FC1=CC2=C3N(CCNC2=S)C(=NC3=C1)C1=CC=C(Br)C=C1
C16H11BrFN3S
null
null
2-(4-bromophenyl)-6-fluoro-1,3,10-triazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C21H23N5O2/c1-13-5-6-16-14(12-13)20(27)23-15-4-3-9-22-19(15)26(16)21(28)25-11-8-17-18(25)7-10-24(17)2/h3-6,9,12,17-18H,7-8,10-11H2,1-2H3,(H,23,27)
AXAFOQLMOUYLIH-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C(C=CC=N3)NC2=O)C(=O)N4CCC5C4CCN5C
C21H23N5O2
CC1=CC2=C(C=C1)N(C3=C(C=CC=N3)NC2=O)C(=O)N4CCC5C4CCN5C
8-methyl-11-(1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carbonyl)-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
13-methyl-2-{4-methyl-octahydropyrrolo[3,2-b]pyrrole-1-carbonyl}-2,4,9-triazatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-10-one
{"alternativeParents":["CHEMONTID:0002782","CHEMONTID:0002256","CHEMONTID:0001336","CHEMONTID:0002448","CHEMONTID:0003886","CHEMONTID:0003449","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:000413...
{"de":1,"ep":1,"us":1}
null
InChI=1S/C16H31N2O5.ClH/c1-5-6-8-14(19)22-13(12-18(2,3)4)11-16(21)23-15(20)9-7-10-17;/h13H,5-12,17H2,1-4H3;1H/q+1;/t13-;/m1./s1
AXAFORQNGANZMK-BTQNPOSSSA-N
Cl.CCCCC(=O)O[C@H](CC(=O)OC(=O)CCCN)C[N+](C)(C)C
C16H32ClN2O5
null
null
[(2R)-4-[(4-aminobutanoyl)oxy]-4-oxo-2-(pentanoyloxy)butyl]trimethylazanium hydrochloride
null
null
null
InChI=1S/C24H23ClF3N3O3/c1-3-8-34-24(33)23(13(2)32)22(31-30)11-16(15-5-7-20(27)21(28)10-15)17(12-29)14-4-6-19(26)18(25)9-14/h4-7,9-10,16-17,23H,3,8,11,30H2,1-2H3
AXAJZLKFIYJVPN-UHFFFAOYSA-N
CCCOC(=O)C(C(C)=O)C(CC(C(C#N)C1=CC(Cl)=C(F)C=C1)C1=CC(F)=C(F)C=C1)=NN
C24H23ClF3N3O3
null
null
propyl 2-acetyl-6-(3-chloro-4-fluorophenyl)-6-cyano-5-(3,4-difluorophenyl)-3-hydrazinylidenehexanoate
null
null
null
InChI=1S/C25H29ClFNOS2/c1-3-24(18-7-5-4-6-8-18)31-25(28-19-9-14-23(27)22(26)17-19)15-16-30-21-12-10-20(29-2)11-13-21/h9-18,24H,3-8H2,1-2H3/b16-15-,28-25?
AXAKSVYREJCJRY-DSVMBKQTSA-N
CCC(SC(\C=C/SC1=CC=C(OC)C=C1)=NC1=CC(Cl)=C(F)C=C1)C1CCCCC1
C25H29ClFNOS2
null
null
(2Z)-N-(3-chloro-4-fluorophenyl)-1-[(1-cyclohexylpropyl)sulfanyl]-3-[(4-methoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C14H24O6/c1-5-12(15)18-8-11(9-19-13(16)6-2)20-14(17)7-10(3)4/h10-11H,5-9H2,1-4H3
AXAOMXFDMMVQQG-UHFFFAOYSA-N
CCC(=O)OCC(COC(=O)CC)OC(=O)CC(C)C
C14H24O6
CCC(=O)OCC(COC(=O)CC)OC(=O)CC(C)C
1,3-di(propanoyloxy)propan-2-yl 3-methylbutanoate
1,3-bis(propanoyloxy)propan-2-yl 3-methylbutanoate
null
null
null
InChI=1S/C22H33ClN4O3Si/c1-22(2,3)30-21(28)26-9-7-8-16(12-26)17-13-27(15-29-10-11-31(4,5)6)20-18(17)19(23)24-14-25-20/h8,13-14H,7,9-12,15H2,1-6H3
AXAPBSWLLMOWCG-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC=C(C1)C1=CN(COCC[Si](C)(C)C)C2=NC=NC(Cl)=C12
C22H33ClN4O3Si
null
null
tert-butyl 5-(4-chloro-7-{[2-(trimethylsilyl)ethoxy]methyl}-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,2,3,6-tetrahydropyridine-1-carboxylate
null
null
null
InChI=1S/C25H32BrNS2/c1-5-6-10-19(2)17-21(4)29-25(27-22-12-9-11-20(3)18-22)15-16-28-24-14-8-7-13-23(24)26/h7-9,11-16,18-19,21H,5-6,10,17H2,1-4H3/b16-15+,27-25?
AXAPQWZNDUMSBM-PAKFWVQSSA-N
CCCCC(C)CC(C)SC(\C=C\SC1=C(Br)C=CC=C1)=NC1=CC(C)=CC=C1
C25H32BrNS2
null
null
(2E)-3-[(2-bromophenyl)sulfanyl]-1-[(4-methyloctan-2-yl)sulfanyl]-N-(3-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/2C13H13P.C6H4.2Au/c2*1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-2-4-6-5-3-1;;/h2*2-11H,1H3;1-2,5-6H;;/q;;-2;2*+1
AXAUQSJGUNUISC-UHFFFAOYSA-N
C[P]([Au+][C-]1=CC=[C-]([Au+][P](C)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 |c:12,14,19,21,24,29,31,36,38,t:3,5,10,17,27,34,(4.62,6.16,;4.62,4.62,;6.16,4.62,;7.7,4.62,;8.47,5.95,;10.01,5.95,;10.78,4.62,;12.32,4.62,;13.86,4.62,;13.86,3.08,;15.4,4.62,;16.17,5.95,;17.71,5.95,;18.48,4.62,;17.71,3.29,;16.17,3....
C32H30Au2P2
C[P]([Au+][C-]1=CC=[C-]([Au+][P](C)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1
benzene;gold(1+);methyl(diphenyl)phosphane
digold(1+) benzene-1,4-diide bis(methyldiphenylphosphane)
null
null
null
InChI=1S/C18H13F3N2O3S/c1-11-4-2-3-5-15(11)27(25)10-14(24)12-6-8-13(9-7-12)16-22-17(26-23-16)18(19,20)21/h2-9H,10H2,1H3
AXAUWWMYEKTCCV-UHFFFAOYSA-N
CC1=CC=CC=C1S(=O)CC(=O)C2=CC=C(C=C2)C3=NOC(=N3)C(F)(F)F
C18H13F3N2O3S
CC1=CC=CC=C1S(=O)CC(=O)C2=CC=C(C=C2)C3=NOC(=N3)C(F)(F)F
2-(2-methylphenyl)sulfinyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethanone
2-(2-methylbenzenesulfinyl)-1-{4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl}ethan-1-one
null
null
null
InChI=1S/C6H10N2O2/c1-4(2)10-6(9)5(8)3-7/h4-5H,8H2,1-2H3
AXBARGLGUNBQDZ-UHFFFAOYSA-N
CC(C)OC(=O)C(N)C#N
C6H10N2O2
CC(C)OC(=O)C(C#N)N
propan-2-yl 2-amino-2-cyanoacetate
propan-2-yl 2-amino-2-cyanoacetate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0004453","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0000469","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000394","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphat...
{"jp":3}
null
InChI=1S/C29H38F2N4O3/c30-9-12-34-11-8-23(19-35-10-2-4-22(18-35)15-21-3-1-5-24(31)16-21)26(20-34)33-29(36)32-25-6-7-27-28(17-25)38-14-13-37-27/h1,3,5-7,16-17,22-23,26H,2,4,8-15,18-20H2,(H2,32,33,36)
AXBGYDIHIUGPLE-UHFFFAOYSA-N
FCCN1CCC(CN2CCCC(CC3=CC(F)=CC=C3)C2)C(C1)NC(=O)NC1=CC=C2OCCOC2=C1
C29H38F2N4O3
null
null
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(2-fluoroethyl)-4-({3-[(3-fluorophenyl)methyl]piperidin-1-yl}methyl)piperidin-3-yl]urea
null
null
null
InChI=1S/C20H15F6N7O2S2/c1-31-18(34)33(30-29-31)12-4-3-5-14(36-2)11(12)10-35-17-6-7-32(28-17)13-8-16(19(21,22)23)27-9-15(13)37-20(24,25)26/h3-9H,10H2,1-2H3
AXBKFJLZXQPRRD-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=CC(=NC=C1SC(F)(F)F)C(F)(F)F
C20H15F6N7O2S2
null
null
1-methyl-4-[3-(methylsulfanyl)-2-[({1-[2-(trifluoromethyl)-5-[(trifluoromethyl)sulfanyl]pyridin-4-yl]-1H-pyrazol-3-yl}oxy)methyl]phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C158H260N40O43/c1-23-88(16)126(194-155(238)127(89(17)24-2)193-136(219)99(48-36-38-56-160)178-151(234)118-50-40-62-198(118)158(241)128(90(18)25-3)195-145(228)106(67-86(12)13)180-130(213)91(19)170-138(221)108(69-96-43-31-27-32-44-96)182-143(226)107(174-121(209)71-163)68-95-41-29-26-30-42-95)154(237)190-115(80-20...
AXBMNRJOQUQSCQ-CDEJXRIDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C...
C158H260N40O43
null
null
(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S,3R)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S,3S)-2-[(2S)-6-amino-2-{[(2R)-1-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-phenylpropanamid...
null
null
null
InChI=1S/C11H15Cl/c1-9(2)11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1
AXBNMPTWUWEFAH-LLVKDONJSA-N
CC(C)[C@@H](CCl)C1=CC=CC=C1
C11H15Cl
CC(C)C(CCl)C1=CC=CC=C1
[(2R)-1-chloro-3-methylbutan-2-yl]benzene
[(2R)-1-chloro-3-methylbutan-2-yl]benzene
{"alternativeParents":["CHEMONTID:0001516","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002811","substituents":["Phenylpropane","Hydrocarbon derivative","Or...
null
null
InChI=1S/C22H29N5O6S/c23-9-11-27-22(32)26(10-4-13-34(24)14-12-33-15-5-1-2-6-15)21(31)19(25-27)20(30)18-16(28)7-3-8-17(18)29/h15,24,28H,1-8,10-14H2
AXBWDZAPWGJVQH-UHFFFAOYSA-N
OC1=C(C(=O)C2=NN(CC#N)C(=O)N(CCC[S](=N)CCOC3CCCC3)C2=O)C(=O)CCC1
C22H29N5O6S
null
null
S-{3-[2-(cyanomethyl)-6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-3,5-dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-4-yl]propyl}-S-[2-(cyclopentyloxy)ethyl]-λ⁴-sulfanimine
null
null
null
InChI=1S/C18H19N3S/c19-21-20-13-7-8-14-22-15-18(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-6,9-12,15H,7-8,13-14H2
AXBWNZBTUJVERK-UHFFFAOYSA-N
[N-]=[N+]=NCCCCSC=C(C1=CC=CC=C1)C1=CC=CC=C1
C18H19N3S
null
null
{2-[(4-azidobutyl)sulfanyl]-1-phenylethenyl}benzene
null
null
null
InChI=1S/C24H23ClN6O3S/c1-28(2)18-6-4-5-15(11-18)16-7-10-21-27-22(24(30(21)13-16)35(26,33)34)31-14-29(3)20-12-17(25)8-9-19(20)23(31)32/h4-13H,14H2,1-3H3,(H2,26,33,34)
AXBYAHZAAJSREF-UHFFFAOYSA-N
CN(C)C1=CC=CC(=C1)C1=CN2C(C=C1)=NC(N1CN(C)C3=CC(Cl)=CC=C3C1=O)=C2[S](N)(=O)=O
C24H23ClN6O3S
null
null
2-(7-chloro-1-methyl-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl)-6-[3-(dimethylamino)phenyl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C18H15F3N2O4S/c1-26-13-6-5-10(8-12(13)19)22-16(24)14-15(23-27-17(14)25)9-3-2-4-11(7-9)28-18(20)21/h2-8,14-15,18,23H,1H3,(H,22,24)
AXBZVGPSVXNICK-UHFFFAOYSA-N
COC1=C(F)C=C(NC(=O)C2C(NOC2=O)C2=CC(SC(F)F)=CC=C2)C=C1
C18H15F3N2O4S
COC1=C(F)C=C(NC(=O)C2C(NOC2=O)C2=CC(SC(F)F)=CC=C2)C=C1
null
3-{3-[(difluoromethyl)sulfanyl]phenyl}-N-(3-fluoro-4-methoxyphenyl)-5-oxo-1,2-oxazolidine-4-carboxamide
null
null
null
InChI=1S/C11H8ClF3N4/c1-6-4-9(19-10(12)17-6)18-8-5-7(2-3-16-8)11(13,14)15/h2-5H,1H3,(H,16,17,18,19)
AXCAGVFRCRCYGD-UHFFFAOYSA-N
CC1=CC(=NC(=N1)Cl)NC2=NC=CC(=C2)C(F)(F)F
C11H8ClF3N4
CC1=CC(=NC(=N1)Cl)NC2=NC=CC(=C2)C(F)(F)F
2-chloro-6-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
2-chloro-6-methyl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
null
{"us":4}
null
InChI=1S/C39H30N2O/c42-39(30-20-16-27-13-11-23-5-3-7-25-15-19-29(30)37(27)35(23)25)41-34-10-2-1-9-33(34)40-32-22-18-28-14-12-24-6-4-8-26-17-21-31(32)38(28)36(24)26/h3-8,11-22,33-34,40H,1-2,9-10H2,(H,41,42)/t33-,34-/m0/s1
AXCBCOQRPQTPQH-HEVIKAOCSA-N
O=C(N[C@H]1CCCC[C@@H]1NC1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34
C39H30N2O
null
null
N-[(1S,2S)-2-[(pyren-1-yl)amino]cyclohexyl]pyrene-1-carboxamide
null
null
null
InChI=1S/C24H18F2N2O5/c1-32-21-8-3-2-7-17(21)22-27-13-18(24(31)33-16-6-4-5-15(29)12-16)23(30)28(22)20-10-9-14(25)11-19(20)26/h2-3,7-13H,4-6H2,1H3
AXCFAKCNHXHYRT-UHFFFAOYSA-N
COC1=C(C=CC=C1)C1=NC=C(C(=O)OC2=CC(=O)CCC2)C(=O)N1C1=C(F)C=C(F)C=C1
C24H18F2N2O5
null
null
3-oxocyclohex-1-en-1-yl 1-(2,4-difluorophenyl)-2-(2-methoxyphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C25H30N2O7/c1-4-33-17-12-16(13-18(14-17)34-5-2)19-15-26-23(25(31)27(19)10-7-11-32-3)24(30)22-20(28)8-6-9-21(22)29/h12-15,28H,4-11H2,1-3H3
AXCFNDQWNBQWGU-UHFFFAOYSA-N
CCOC1=CC(=CC(OCC)=C1)C1=CN=C(C(=O)C2=C(O)CCCC2=O)C(=O)N1CCCOC
C25H30N2O7
null
null
6-(3,5-diethoxyphenyl)-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1-(3-methoxypropyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C16H15F5N2O4/c1-7-8(6-15(17,18)16(19,20)21)14(27)23(2)22-12(7)13(26)11-9(24)4-3-5-10(11)25/h24H,3-6H2,1-2H3
AXCOKDDCMAVMBY-UHFFFAOYSA-N
CN1N=C(C(=O)C2=C(O)CCCC2=O)C(C)=C(CC(F)(F)C(F)(F)F)C1=O
C16H15F5N2O4
null
null
6-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2,5-dimethyl-4-(2,2,3,3,3-pentafluoropropyl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C24H27N3O4S/c1-3-4-22(18-7-5-17(16-25)6-8-18)32(29,30)26-19-9-10-21-20(15-19)24(23(28)27(21)2)11-13-31-14-12-24/h5-10,15,22,26H,3-4,11-14H2,1-2H3
AXCPSTPAQPLGOT-UHFFFAOYSA-N
CCCC(C1=CC=C(C=C1)C#N)[S](=O)(=O)NC1=CC=C2N(C)C(=O)C3(CCOCC3)C2=C1
C24H27N3O4S
CCCC(C1=CC=C(C=C1)C#N)S(=O)(=O)NC1=CC=C2N(C)C(=O)C3(CCOCC3)C2=C1
null
1-(4-cyanophenyl)-N-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,4'-oxan]-5-yl}butane-1-sulfonamide
null
null
null
InChI=1S/C23H25FN4O5/c1-13-5-6-15(11-17(13)24)20-25-12-16(19(29)18-14(2)26-27(4)22(18)31)21(30)28(20)8-7-23(3)32-9-10-33-23/h5-6,11-12,31H,7-10H2,1-4H3
AXCQOGZKHSAUHQ-UHFFFAOYSA-N
CN1N=C(C)C(C(=O)C2=CN=C(N(CCC3(C)OCCO3)C2=O)C2=CC(F)=C(C)C=C2)=C1O
C23H25FN4O5
null
null
2-(3-fluoro-4-methylphenyl)-5-(5-hydroxy-1,3-dimethyl-1H-pyrazole-4-carbonyl)-3-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C22H22N8O10/c1-2-40-22(31)16-5-3-4-13(23-24-17-8-6-14(27(32)33)11-20(17)29(36)37)10-19(16)26-25-18-9-7-15(28(34)35)12-21(18)30(38)39/h6-9,11-12,16,24-25H,2-5,10H2,1H3
AXCVKCVPXGHWRF-UHFFFAOYSA-N
CCOC(=O)C1CCCC(CC1=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O)=NNC1=C(C=C(C=C1)[N](=O)=O)[N](=O)=O
C22H22N8O10
CCOC(=O)C1CCCC(CC1=NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O)=NNC1=C(C=C(C=C1)N(=O)=O)N(=O)=O
null
ethyl 2,4-bis[2-(2,4-dinitrophenyl)hydrazin-1-ylidene]cycloheptane-1-carboxylate
null
null
null
InChI=1S/C25H28N2O4/c1-18-16-19(2)27(26-18)14-5-15-31-24-13-7-20(17-25(24)30-4)6-12-23(28)21-8-10-22(29-3)11-9-21/h6-13,16-17H,5,14-15H2,1-4H3/b12-6+
AXDBXRWTHYFXCA-WUXMJOGZSA-N
CC1=CC(=NN1CCCOC2=C(C=C(C=C2)/C=C/C(=O)C3=CC=C(C=C3)OC)OC)C
C25H28N2O4
COc1ccc(C(=O)/C=C/c2ccc(OCCCn3nc(C)cc3C)c(OC)c2)cc1
(E)-3-[4-[3-(3,5-dimethylpyrazol-1-yl)propoxy]-3-methoxyphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
(2E)-3-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propoxy]-3-methoxyphenyl}-1-(4-methoxyphenyl)prop-2-en-1-one
null
null
null
InChI=1S/C23H28FNOS2/c1-4-8-21(9-5-2)28-23(25-19-11-6-10-18(24)16-19)14-15-27-22-13-7-12-20(17-22)26-3/h6-7,10-17,21H,4-5,8-9H2,1-3H3/b15-14+,25-23?
AXDGETIGVYPQQQ-VXBPXDQSSA-N
CCCC(CCC)SC(\C=C\SC1=CC(OC)=CC=C1)=NC1=CC(F)=CC=C1
C23H28FNOS2
null
null
(2E)-N-(3-fluorophenyl)-1-(heptan-4-ylsulfanyl)-3-[(3-methoxyphenyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C20H11F12N3O4S/c1-2-40(37,38)13-5-10(16(21,22)23)8-33-14(13)35-15(36)12-6-11(4-3-9(12)7-34-35)39-20(31,32)18(26,27)17(24,25)19(28,29)30/h3-8H,2H2,1H3
AXDHHQLXMPMAMB-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)N1N=CC2=CC=C(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C20H11F12N3O4S
null
null
2-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-7-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C31H26N2O5S2/c1-37-22-10-6-11-23(38-2)26(22)33-30(24-12-7-15-39-24)32-17-21(31(33)36)28(35)25-27(34)18-13-14-19(16-18)29(25)40-20-8-4-3-5-9-20/h3-12,15,17-19H,13-14,16H2,1-2H3
AXDHPOPOMZVGEC-UHFFFAOYSA-N
COC1=CC=CC(OC)=C1N1C(=O)C(=CN=C1C1=CC=CS1)C(=O)C1=C(SC2=CC=CC=C2)C2CCC(C2)C1=O
C31H26N2O5S2
null
null
3-(2,6-dimethoxyphenyl)-5-[4-oxo-2-(phenylsulfanyl)bicyclo[3.2.1]oct-2-ene-3-carbonyl]-2-(thiophen-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C44H77N11O15/c1-19(2)15-25(45)37(62)48-23(9)36(61)51-30(18-32(47)58)41(66)55-35(24(10)56)43(68)49-26(11-13-31(46)57)38(63)52-29(17-21(5)6)40(65)54-34(22(7)8)42(67)53-28(16-20(3)4)39(64)50-27(44(69)70)12-14-33(59)60/h19-30,34-35,56H,11-18,45H2,1-10H3,(H2,46,57)(H2,47,58)(H,48,62)(H,49,68)(H,50,64)(H,51,61)(H,52...
AXDLXWVJYBAFBV-NKAGTIPOSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(O)=O
C44H77N11O15
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]propanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]pentanedioic acid
null
null
null
InChI=1S/C16H24N4O6/c1-3-4-5-25-16(24)26-15-10-20(9-14(23)18-15)11(2)6-19-7-12(21)17-13(22)8-19/h11H,3-10H2,1-2H3,(H,17,21,22)
AXDMEHXXKJXBIB-UHFFFAOYSA-N
CCCCOC(=O)OC1=NC(=O)CN(C1)C(C)CN1CC(=O)NC(=O)C1
C16H24N4O6
null
null
butyl 4-[1-(3,5-dioxopiperazin-1-yl)propan-2-yl]-6-oxo-3,4,5,6-tetrahydropyrazin-2-yl carbonate
null
null
null
InChI=1S/C12H24O9P2/c1-4-18-22(15,19-5-2)9-7-10(13)12(14)11(8-9)21-23(16,17)20-6-3/h7,10-14H,4-6,8H2,1-3H3,(H,16,17)/t10-,11+,12+/m1/s1
AXDMRTLENFZAIJ-WOPDTQHZSA-N
CCOP(=O)(C1=C[C@H]([C@@H]([C@H](C1)OP(=O)(O)OCC)O)O)OCC
C12H24O9P2
CCOP(=O)(C1=CC(C(C(C1)OP(=O)(O)OCC)O)O)OCC
[(1S,5R,6S)-3-diethoxyphosphoryl-5,6-dihydroxycyclohex-3-en-1-yl] ethyl hydrogen phosphate
{[(1S,5R,6S)-3-(diethoxyphosphoryl)-5,6-dihydroxycyclohex-3-en-1-yl]oxy}(ethoxy)phosphinic acid
null
null
null
InChI=1S/C20H26O/c1-16(2)15-19-9-11-20(12-10-19)17(3)21-14-13-18-7-5-4-6-8-18/h4-12,16-17H,13-15H2,1-3H3
AXDSPMPLHUQOFV-UHFFFAOYSA-N
CC(C)CC1=CC=C(C=C1)C(C)OCCC1=CC=CC=C1
C20H26O
null
null
1-(2-methylpropyl)-4-[1-(2-phenylethoxy)ethyl]benzene
null
null
null
InChI=1S/C19H14ClFN8O4S/c1-34(31,32)19-24-2-3-29(19)12-7-25-18(26-8-12)28-16(30)14-13(27-17(20)33-14)9-4-10(15(22)23)6-11(21)5-9/h2-8H,1H3,(H3,22,23)(H,25,26,28,30)
AXDWIKSASUIQSB-UHFFFAOYSA-N
C[S](=O)(=O)C1=NC=CN1C1=CN=C(NC(=O)C2=C(N=C(Cl)O2)C2=CC(=CC(F)=C2)C(N)=N)N=C1
C19H14ClFN8O4S
null
null
4-(3-carbamimidoyl-5-fluorophenyl)-2-chloro-N-[5-(2-methanesulfonyl-1H-imidazol-1-yl)pyrimidin-2-yl]-1,3-oxazole-5-carboxamide
null
null
null
InChI=1S/C18H15NO/c1-3-4-18-13-19-12-11-17(18)10-7-15-5-8-16(9-6-15)14(2)20/h3,5-6,8-9,11-13H,1,4H2,2H3
AXDWSEPDNDXBQM-UHFFFAOYSA-N
CC(=O)C1=CC=C(C=C1)C#CC2=C(C=NC=C2)CC=C
C18H15NO
CC(=O)C1=CC=C(C=C1)C#CC2=C(C=NC=C2)CC=C
1-[4-[2-(3-prop-2-enylpyridin-4-yl)ethynyl]phenyl]ethanone
1-(4-{2-[3-(prop-2-en-1-yl)pyridin-4-yl]ethynyl}phenyl)ethan-1-one
{"alternativeParents":["CHEMONTID:0000119","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"]...
{"us":1,"wo":1}
null
InChI=1S/C15H18O5/c1-15(2)19-13-10-7-8(16)6-9(11-4-3-5-17-11)12(10)18-14(13)20-15/h3-5,9-10,12-14H,6-7H2,1-2H3/t9-,10+,12+,13+,14+/m0/s1
AXDWYAZDHXSVHD-NRFQWKTPSA-N
[H][C@]12O[C@]3([H])[C@@H](CC(=O)C[C@@]3([H])[C@@]1([H])OC(C)(C)O2)C1=CC=CO1
C15H18O5
[H]C12OC3([H])C(CC(=O)CC3([H])C1([H])OC(C)(C)O2)C1=CC=CO1
null
(1R,2R,6R,8S,9R)-9-(furan-2-yl)-4,4-dimethyl-3,5,7-trioxatricyclo[6.4.0.0²,⁶]dodecan-11-one
null
null
null
InChI=1S/C51H83N15O17/c1-25(2)39(65-48(80)40(26(3)4)64-45(77)31(16-12-20-56-51(54)55)61-49(81)41(28(6)67)66-43(75)30(53)21-29-13-8-7-9-14-29)47(79)58-23-35(68)57-24-36(69)60-32(17-18-37(70)71)44(76)63-34(22-38(72)73)46(78)59-27(5)42(74)62-33(50(82)83)15-10-11-19-52/h7-9,13-14,25-28,30-34,39-41,67H,10-12,15-24,52-53H2,1...
AXDXQBHHLVLELZ-UAXWFDDESA-N
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(O)=O
C51H83N15O17
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-amino-3-phenylpropanamido]-3-hydroxybutanamido]-5-carbamimidamidopentanamido]-3-methylbutanamido]-3-methylbutanamido]acetamido}acetamido)-4-carboxybutanamido]-3-carboxypropanamido]propanamido]hexanoic acid
null
null
null
InChI=1S/C23H17Cl4FN4O/c1-3-11(2)10-32-21(13-5-4-12(28)6-14(13)24)22(27)31-20(23(32)33)19-9-29-17-7-15(25)16(26)8-18(17)30-19/h4-9,11H,3,10H2,1-2H3
AXDXYEUVKFUKGW-UHFFFAOYSA-N
CCC(C)CN1C(=O)C(=NC(Cl)=C1C1=C(Cl)C=C(F)C=C1)C1=NC2=C(C=C(Cl)C(Cl)=C2)N=C1
C23H17Cl4FN4O
CCC(C)CN1C(=O)C(=NC(Cl)=C1C1=C(Cl)C=C(F)C=C1)C1=NC2=C(C=C(Cl)C(Cl)=C2)N=C1
null
5-chloro-6-(2-chloro-4-fluorophenyl)-3-(6,7-dichloroquinoxalin-2-yl)-1-(2-methylbutyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C23H25FN2O/c1-15(2)23(27)25-18-10-11-22-20(13-18)19-8-3-4-9-21(19)26(22)14-16-6-5-7-17(24)12-16/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H,25,27)
AXECDECWRMTGPM-UHFFFAOYSA-N
CC(C)C(=O)NC1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC(F)=CC=C1
C23H25FN2O
CC(C)C(=O)NC1CCC2=C(C1)C1=CC=CC=C1N2CC1=CC(F)=CC=C1
N-[9-[(3-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-3-yl]-2-methylpropanamide
N-{9-[(3-fluorophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-3-yl}-2-methylpropanamide
null
null
null
InChI=1S/CH4O3S.2ClH.3H3N/c1-5(2,3)4;;;;;/h1H3,(H,2,3,4);2*1H;3*1H3
AXEDMNQDYUIMRE-UHFFFAOYSA-N
N.N.N.C[S](O)(=O)=O.Cl.Cl
CH15Cl2N3O3S
null
null
methanesulfonic acid triamine dihydrochloride
null
null
null
InChI=1S/C24H25ClF3NO5/c1-4-12-33-20-9-6-16(13-21(20)31-3)10-11-29-23(30)22(34-15-32-5-2)17-7-8-18(19(25)14-17)24(26,27)28/h1,6-9,13-14,22H,5,10-12,15H2,2-3H3,(H,29,30)
AXEGKTWQVPRMQS-UHFFFAOYSA-N
CCOCOC(C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1)C1=CC(Cl)=C(C=C1)C(F)(F)F
C24H25ClF3NO5
CCOCOC(C(=O)NCCC1=CC(OC)=C(OCC#C)C=C1)C1=CC(Cl)=C(C=C1)C(F)(F)F
null
2-[3-chloro-4-(trifluoromethyl)phenyl]-2-(ethoxymethoxy)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}acetamide
null
null
null
InChI=1S/C60H50N4/c1-3-5-17-41-27-32-46(33-28-41)64(47-34-29-42(30-35-47)18-6-4-2)48-36-38-52-50-24-14-16-26-54(50)60(56(52)40-48)53-25-15-13-23-49(53)51-37-31-45(39-55(51)60)59-62-57(43-19-9-7-10-20-43)61-58(63-59)44-21-11-8-12-22-44/h7-16,19-40H,3-6,17-18H2,1-2H3
AXEITEQQSGRCMR-UHFFFAOYSA-N
CCCCC1=CC=C(C=C1)N(C2=CC=C(C=C2)CCCC)C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=C6C=C(C=C8)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
C60H50N4
CCCCC1=CC=C(C=C1)N(C2=CC=C(C=C2)CCCC)C3=CC4=C(C=C3)C5=CC=CC=C5C46C7=CC=CC=C7C8=C6C=C(C=C8)C9=NC(=NC(=N9)C1=CC=CC=C1)C1=CC=CC=C1
N,N-bis(4-butylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluorene]-2'-amine
N,N-bis(4-butylphenyl)-2'-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,9'-spirobi[fluoren]-2-amine
null
{"wo":1}
null
InChI=1S/C70H88N17O14S.O.Re/c1-41(88)62-69(100)85-55(32-43-17-6-3-7-18-43)70(101)87(39-57(73)89)30-14-24-58(90)74-28-25-51(79-59(91)26-29-75-63(94)56(80-61(93)40-102)38-78-60(92)35-72)64(95)82-52(31-42-15-4-2-5-16-42)66(97)83-54(34-45-37-77-49-22-11-9-20-47(45)49)68(99)84-53(33-44-36-76-48-21-10-8-19-46(44)48)67(98)81-...
AXELQEGZBREOKJ-UHFFFAOYSA-N
CC(O)C1NC(=O)C(CCCCN)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CNC3=CC=CC=C23)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCNC(=O)CCCN(CC(N)=O)C(=O)C(CC2=CC=CC=C2)NC1=O)NC(=O)CCNC(=O)C1C[N-]2C(=O)C[NH2][Re+3]22(=O)[S-]CC(=O)[N-]12
C70H88N17O15ReS
null
null
null
null
null
null
InChI=1S/C57H36N2O/c1-9-24-52-38(14-1)34-35-58(52)53-25-10-11-26-54(53)59(39-30-28-37(29-31-39)41-19-13-20-47-46-18-5-12-27-55(46)60-56(41)47)40-32-33-45-44-17-4-8-23-50(44)57(51(45)36-40)48-21-6-2-15-42(48)43-16-3-7-22-49(43)57/h1-36H
AXEMHDICCSVLRF-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(=C12)C1=CC=C(C=C1)N(C1=CC=C2C3=CC=CC=C3C3(C4=CC=CC=C4C4=CC=CC=C34)C2=C1)C1=C(C=CC=C1)N1C=CC2=CC=CC=C12
C57H36N2O
null
null
N-[2-(1H-indol-1-yl)phenyl]-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C22H18F3NO5S/c1-3-21(32(31)13-7-5-4-6-8-13)17(28)11-15(27)18(20(21)30)19(29)14-9-10-16(22(23,24)25)26-12(14)2/h4-10,30H,3,11H2,1-2H3
AXEMHVQOLJJVJI-UHFFFAOYSA-N
CCC1(C(=O)CC(=O)C(C(=O)C2=C(C)N=C(C=C2)C(F)(F)F)=C1O)[S](=O)C1=CC=CC=C1
C22H18F3NO5S
null
null
6-(benzenesulfinyl)-6-ethyl-5-hydroxy-4-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]cyclohex-4-ene-1,3-dione
null
null
null
InChI=1S/C20H39N5O5Si3/c1-24-18(26)14-17(23-20(24)21)25(12-22-14)19-16(30-33(8,9)10)15(29-32(5,6)7)13(28-19)11-27-31(2,3)4/h12-13,15-16,19H,11H2,1-10H3,(H2,21,23)/t13-,15-,16-,19-/m1/s1
AXEOPFONLBPUHJ-NVQRDWNXSA-N
CN1C(N)=NC2=C(N=CN2[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)C1=O
C20H39N5O5Si3
CN1C(N)=NC2=C(N=CN2C2OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C1=O
null
2-amino-9-[(2R,3R,4R,5R)-3,4-bis[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]-1-methyl-6,9-dihydro-1H-purin-6-one
null
null
null
InChI=1S/C10H12N2/c1-7(11)9-3-2-8-4-5-12-10(8)6-9/h2-7,12H,11H2,1H3/t7-/m1/s1
AXEXHSYYXWPIOZ-SSDOTTSWSA-N
C[C@H](C1=CC2=C(C=C1)C=CN2)N
C10H12N2
CC(C1=CC2=C(C=C1)C=CN2)N
(1R)-1-(1H-indol-6-yl)ethanamine
null
null
{"ep":1}
null
InChI=1S/C24H12N4O4.2C18H15P.2BrH.2Cu/c29-21-15-1-2-16-20-18(24(32)28(22(16)30)14-7-11-26-12-8-14)4-3-17(19(15)20)23(31)27(21)13-5-9-25-10-6-13;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;;;/h1-12H;2*1-15H;2*1H;;/q;;;;;2*+1/p-2
AXEXUXSWSUKLKN-UHFFFAOYSA-L
O=C1N(C2=CC=NC=C2)C(=O)C2=CC=C3C(=O)N(C4=CC=[N](C=C4)[Cu+]4([Br-][Cu+]([Br-]4)[P](C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)[P](C4=CC=CC=C4)(C4=CC=CC=C4)C4=CC=CC=C4)C(=O)C4=CC=C1C2=C34
C60H42Br2Cu2N4O4P2
null
null
null
null
null
null
InChI=1S/C16H22N2O8S/c1-27(23,24)10-9-18(16(22)26-12-14(19)20)8-7-17-15(21)25-11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3,(H,17,21)(H,19,20)
AXEXXROAQVADKX-UHFFFAOYSA-N
CS(=O)(=O)CCN(CCNC(=O)OCC1=CC=CC=C1)C(=O)OCC(=O)O
C16H22N2O8S
CS(=O)(=O)CCN(CCNC(=O)OCC1=CC=CC=C1)C(=O)OCC(=O)O
2-[2-methylsulfonylethyl-[2-(phenylmethoxycarbonylamino)ethyl]carbamoyl]oxyacetic acid
2-{[(2-{[(benzyloxy)carbonyl]amino}ethyl)(2-methanesulfonylethyl)carbamoyl]oxy}acetic acid
null
null
null
InChI=1S/C47H29N3O/c1-3-10-30(11-4-1)32-18-22-35(23-19-32)45-48-46(36-24-20-33(21-25-36)31-12-5-2-6-13-31)50-47(49-45)42-17-9-16-39-41-29-28-38-37-15-8-7-14-34(37)26-27-40(38)43(41)51-44(39)42/h1-29H
AXEZBNRWUJDXFG-UHFFFAOYSA-N
O1C2=C(C=CC3=C4C=CC=CC4=CC=C23)C2=CC=CC(=C12)C1=NC(=NC(=N1)C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C47H29N3O
null
null
2,4-bis({[1,1'-biphenyl]-4-yl})-6-{3-oxapentacyclo[11.8.0.0²,¹⁰.0⁴,⁹.0¹⁴,¹⁹]henicosa-1(21),2(10),4,6,8,11,13,15,17,19-decaen-5-yl}-1,3,5-triazine
null
null
null
InChI=1S/C22H20N4O2/c23-10-11-25-22(27)20-8-9-21(26-14-20)28-15-16-4-6-18(7-5-16)19-3-1-2-17(12-19)13-24/h1-9,12,14H,10-11,15,23H2,(H,25,27)
AXFDOOOVNRKPCU-UHFFFAOYSA-N
NCCNC(=O)C1=CC=C(OCC2=CC=C(C=C2)C2=CC(=CC=C2)C#N)N=C1
C22H20N4O2
null
null
N-(2-aminoethyl)-6-({3'-cyano-[1,1'-biphenyl]-4-yl}methoxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C22H22F2O5S/c1-4-14-11-15(16-7-5-6-8-18(16)29-22(23)24)9-10-17(14)19-20(25)12(2)30(27,28)13(3)21(19)26/h5-13,22,25H,4H2,1-3H3
AXFFHAQDXROSLH-UHFFFAOYSA-N
CCC1=C(C=CC(=C1)C1=C(OC(F)F)C=CC=C1)C1=C(O)C(C)[S](=O)(=O)C(C)C1=O
C22H22F2O5S
null
null
4-[2'-(difluoromethoxy)-3-ethyl-[1,1'-biphenyl]-4-yl]-5-hydroxy-2,6-dimethyl-3,6-dihydro-2H-1λ⁶-thiopyran-1,1,3-trione
null
null
null
InChI=1S/C26H25FN4O3S/c1-3-17-4-7-22(27)21(12-17)19-14-28-26(29-15-19)31-16-24(35(2)33)20-6-5-18(13-23(20)31)25(32)30-8-10-34-11-9-30/h4-7,12-16H,3,8-11H2,1-2H3
AXFFNVNSNZSACB-UHFFFAOYSA-N
CCC1=CC=C(F)C(=C1)C1=CN=C(N=C1)N1C=C(C2=CC=C(C=C12)C(=O)N1CCOCC1)[S](C)=O
C26H25FN4O3S
CCC1=CC(=C(C=C1)F)C2=CN=C(N=C2)N3C=C(C4=C3C=C(C=C4)C(=O)N5CCOCC5)S(=O)C
[1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-methylsulfinylindol-6-yl]-morpholin-4-ylmethanone
1-[5-(5-ethyl-2-fluorophenyl)pyrimidin-2-yl]-3-methanesulfinyl-6-(morpholine-4-carbonyl)-1H-indole
null
{"us":2}
null
InChI=1S/C22H16ClF3N4O2S/c1-13-6-15(19-4-2-3-5-20(19)30-13)10-29-33(31,32)18-11-27-21(28-12-18)14-7-16(22(24,25)26)9-17(23)8-14/h2-9,11-12,29H,10H2,1H3
AXFMQYARWYJXNP-UHFFFAOYSA-N
CC1=NC2=C(C=CC=C2)C(CN[S](=O)(=O)C2=CN=C(N=C2)C2=CC(=CC(Cl)=C2)C(F)(F)F)=C1
C22H16ClF3N4O2S
null
null
2-[3-chloro-5-(trifluoromethyl)phenyl]-N-[(2-methylquinolin-4-yl)methyl]pyrimidine-5-sulfonamide
null
null
null
InChI=1S/C22H19Cl3N2O3/c1-4-29-22(28)16-7-5-6-15(13(2)3)17(16)12-30-20-8-9-27(26-20)14-10-18(23)21(25)19(24)11-14/h5-11H,2,4,12H2,1,3H3
AXFPAHQYRFYKSI-UHFFFAOYSA-N
CCOC(=O)C1=C(COC2=NN(C=C2)C2=CC(Cl)=C(Cl)C(Cl)=C2)C(=CC=C1)C(C)=C
C22H19Cl3N2O3
null
null
ethyl 3-(prop-1-en-2-yl)-2-({[1-(3,4,5-trichlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)benzoate
null
null
null
InChI=1S/C15H26BrIN2O2/c1-9(2)12-7-6-10(3)8-13(12)21-14(20)19-18-11(4)15(5,16)17/h9-10,12-13H,6-8H2,1-5H3,(H,19,20)
AXFPGTRBCAQKHV-UHFFFAOYSA-N
CC(C)C1CCC(C)CC1OC(=O)NN=C(C)C(C)(Br)I
C15H26BrIN2O2
CC(C)C1CCC(C)CC1OC(=O)NN=C(C)C(C)(Br)I
null
N'-(3-bromo-3-iodobutan-2-ylidene)-1-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}formohydrazide
null
null
null
InChI=1S/C18H21F3N4O3S/c1-12-11-24(4)23-16(29(12,26)27)17(2,3)25-10-9-14(22-25)13-7-5-6-8-15(13)28-18(19,20)21/h5-10,12H,11H2,1-4H3
AXFPNRGLOXSSEP-UHFFFAOYSA-N
CC1CN(C)N=C(C(C)(C)N2C=CC(=N2)C2=C(OC(F)(F)F)C=CC=C2)[S]1(=O)=O
C18H21F3N4O3S
null
null
4,6-dimethyl-2-(2-{3-[2-(trifluoromethoxy)phenyl]-1H-pyrazol-1-yl}propan-2-yl)-5,6-dihydro-4H-1λ⁶,3,4-thiadiazine-1,1-dione
null
null
null
InChI=1S/C26H22N4O/c1-18(16-27)17-29-26-23-14-20(9-8-19(23)10-11-25(26)31-2)24-15-22(12-13-28-24)30-21-6-4-3-5-7-21/h3-15,29H,1,17H2,2H3,(H,28,30)
AXFSOUFPRKDMSA-UHFFFAOYSA-N
COC1=C(C2=C(C=CC(=C2)C3=NC=CC(=C3)NC4=CC=CC=C4)C=C1)NCC(=C)C#N
C26H22N4O
COC1=C(C2=C(C=CC(=C2)C3=NC=CC(=C3)NC4=CC=CC=C4)C=C1)NCC(=C)C#N
2-[[[7-(4-anilinopyridin-2-yl)-2-methoxynaphthalen-1-yl]amino]methyl]prop-2-enenitrile
2-[({2-methoxy-7-[4-(phenylamino)pyridin-2-yl]naphthalen-1-yl}amino)methyl]prop-2-enenitrile
null
null
null
InChI=1S/C25H42O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(21-26)28-22-23-17-19-24(27-2)20-18-23/h12-13,17-20,25-26H,3-11,14-16,21-22H2,1-2H3/b13-12-/t25-/m0/s1
AXFWZPKKYIOXAZ-AYZYJWAHSA-N
CCCCCCCCCC\C=C/CCC[C@@H](CO)OCC1=CC=C(OC)C=C1
C25H42O3
null
null
(2S,6Z)-2-[(4-methoxyphenyl)methoxy]heptadec-6-en-1-ol
null
null
null
InChI=1S/C23H24ClN9O4/c1-32(20(36)13-25-9-10-34)16-4-3-14(18(24)12-16)11-19(35)23-26-21(22-27-30-31-28-22)29-33(23)15-5-7-17(37-2)8-6-15/h3-8,12,25,34H,9-11,13H2,1-2H3,(H,27,28,30,31)
AXFYCYJOLSTJOM-UHFFFAOYSA-N
COC1=CC=C(C=C1)N1N=C(N=C1C(=O)CC1=C(Cl)C=C(C=C1)N(C)C(=O)CNCCO)C1=NN=NN1
C23H24ClN9O4
null
null
N-(3-chloro-4-{2-[1-(4-methoxyphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-2-[(2-hydroxyethyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C24H29ClN2O4/c1-16(26-31-15-17-7-10-20(11-8-17)24(2,3)4)18-9-12-21(25)19(13-18)14-22(27-30-6)23(28)29-5/h7-13H,14-15H2,1-6H3/b26-16+,27-22-
AXFYNAVAWRHNAT-DCDLWSLLSA-N
CO\N=C(\CC1=CC(=CC=C1Cl)C(\C)=N\OCC1=CC=C(C=C1)C(C)(C)C)C(=O)OC
C24H29ClN2O4
null
null
methyl (2Z)-3-{5-[(1E)-1-{[(4-tert-butylphenyl)methoxy]imino}ethyl]-2-chlorophenyl}-2-(methoxyimino)propanoate
null
null
null
InChI=1S/C31H31FN2O2S/c32-14-2-15-34-16-13-26(19-34)36-25-9-5-21(6-10-25)31-27(23-7-12-29-30(18-23)37-20-33-29)4-1-3-22-17-24(35)8-11-28(22)31/h5-12,17-18,20,26,35H,1-4,13-16,19H2/t26-/m0/s1
AXGAACNXSHVRSF-SANMLTNESA-N
C1CC2=C(C=CC(=C2)O)C(=C(C1)C3=CC4=C(C=C3)N=CS4)C5=CC=C(C=C5)O[C@H]6CCN(C6)CCCF
C31H31FN2O2S
C1CC2=C(C=CC(=C2)O)C(=C(C1)C3=CC4=C(C=C3)N=CS4)C5=CC=C(C=C5)OC6CCN(C6)CCCF
6-(1,3-benzothiazol-6-yl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
8-(1,3-benzothiazol-6-yl)-9-(4-{[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxy}phenyl)-6,7-dihydro-5H-benzo[7]annulen-3-ol
null
null
null
InChI=1S/C29H30FN5O4/c1-5-7-17-39-31-28(21-11-14-23(30)15-12-21)22-13-16-26(20(6-2)18-22)38-19-24-25(9-8-10-27(24)37-4)35-29(36)34(3)32-33-35/h5,8-16,18H,1,6-7,17,19H2,2-4H3
AXGCUUNWHKUIQA-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=CC(=C1)C(=NOCCC=C)C1=CC=C(F)C=C1
C29H30FN5O4
null
null
1-{2-[(4-{[(but-3-en-1-yloxy)imino](4-fluorophenyl)methyl}-2-ethylphenoxy)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H38N2O3S/c1-6-9-16-30-25-15-14-22(29-34(32,33)21(5)23-13-11-10-12-20(23)4)17-24(25)28(26(30)31)18-27(7-2,8-3)19-28/h10-15,17,21,29H,6-9,16,18-19H2,1-5H3
AXGDDJZOIHKYTL-UHFFFAOYSA-N
CCCCN1C(=O)C2(CC(CC)(CC)C2)C2=CC(N[S](=O)(=O)C(C)C3=C(C)C=CC=C3)=CC=C12
C28H38N2O3S
null
null
N-{1'-butyl-3,3-diethyl-2'-oxo-1',2'-dihydrospiro[cyclobutane-1,3'-indol]-5'-yl}-1-(2-methylphenyl)ethane-1-sulfonamide
null
null
null
InChI=1S/C13H24N2/c1-3-4-5-6-7-8-9-13(2)15-11-10-14-12-15/h10-13H,3-9H2,1-2H3
AXGGWRRBWJGEQU-UHFFFAOYSA-N
CCCCCCCCC(C)N1C=CN=C1
C13H24N2
CCCCCCCCC(C)N1C=CN=C1
1-decan-2-ylimidazole
1-(decan-2-yl)-1H-imidazole
null
{"gb":1}
null
InChI=1S/C17H23Cl2N3S/c1-11(2)22-15(17(3,4)5)20-21-16(22)23-10-9-12-13(18)7-6-8-14(12)19/h6-8,11H,9-10H2,1-5H3
AXGHITRUSOUXMA-UHFFFAOYSA-N
CC(C)N1C(SCCC2=C(Cl)C=CC=C2Cl)=NN=C1C(C)(C)C
C17H23Cl2N3S
null
null
3-tert-butyl-5-{[2-(2,6-dichlorophenyl)ethyl]sulfanyl}-4-(propan-2-yl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C30H33ClN2O9/c1-16(2)41-26(36)24-23(25(35)40-7)20(14-22(34)39-6)32-15-17(31)12-13-21(32)30(24)18-10-8-9-11-19(18)33(27(30)37)28(38)42-29(3,4)5/h8-13,15-16,21,24H,14H2,1-7H3/t21-,24+,30-/m1/s1
AXGHUFLJAKXEJG-ARRMVWEYSA-N
[H][C@]12C=CC(Cl)=CN1C(CC(=O)OC)=C([C@@H](C(=O)OC(C)C)[C@]21C(=O)N(C(=O)OC(C)(C)C)C2=CC=CC=C12)C(=O)OC
C30H33ClN2O9
null
null
1-tert-butyl 3'-methyl 2'-propan-2-yl (2'S,3R,9'aR)-7'-chloro-4'-(2-methoxy-2-oxoethyl)-2-oxo-1,2,2',9'a-tetrahydrospiro[indole-3,1'-quinolizine]-1,2',3'-tricarboxylate
null
null
null
InChI=1S/C54H35N3/c1-4-14-36(15-5-1)41-28-29-47-48(35-41)53(40-26-24-39(25-27-40)49-30-31-52-55-50-22-12-13-23-51(50)57(52)56-49)45-20-10-11-21-46(45)54(47)44-33-42(37-16-6-2-7-17-37)32-43(34-44)38-18-8-3-9-19-38/h1-35H
AXGJIRMQOBFGGQ-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=CC2=C(C=C1)C(C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)=C1C=CC=CC1=C2C1=CC=C(C=C1)C1=NN2C(C=C1)=NC1=CC=CC=C21
C54H35N3
C1=CC=C(C=C1)C1=CC2=C(C=C1)C(C1=CC(=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)=C1C=CC=CC1=C2C1=CC=C(C=C1)C1=NN2C(C=C1)=NC1=CC=CC=C21
null
12-[4-(2-phenyl-10-{5-phenyl-[1,1'-biphenyl]-3-yl}anthracen-9-yl)phenyl]-1,8,13-triazatricyclo[7.4.0.0²,⁷]trideca-2,4,6,8,10,12-hexaene
null
null
null
InChI=1S/C24H24Cl2O5/c1-24(2)30-12-16(31-24)8-14-10-20(27)22(23(14)28)18-9-13(4-7-21(18)29-3)17-6-5-15(25)11-19(17)26/h4-7,9,11,14,16,27H,8,10,12H2,1-3H3
AXGKKVLGQKJNAF-UHFFFAOYSA-N
COC1=C(C=C(C=C1)C1=C(Cl)C=C(Cl)C=C1)C1=C(O)CC(CC2COC(C)(C)O2)C1=O
C24H24Cl2O5
null
null
2-{2',4'-dichloro-4-methoxy-[1,1'-biphenyl]-3-yl}-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-3-hydroxycyclopent-2-en-1-one
null
null
null
InChI=1S/C23H33FO5/c1-22(2)28-19(14-21(26)29-22)15-23(27,18-5-3-4-6-18)11-9-16-7-8-17(10-12-25)20(24)13-16/h7-8,13,18-19,25,27H,3-6,9-12,14-15H2,1-2H3
AXGKYXAATWRCNP-UHFFFAOYSA-N
CC1(C)OC(CC(O)(CCC2=CC(F)=C(CCO)C=C2)C2CCCC2)CC(=O)O1
C23H33FO5
null
null
6-{2-cyclopentyl-4-[3-fluoro-4-(2-hydroxyethyl)phenyl]-2-hydroxybutyl}-2,2-dimethyl-1,3-dioxan-4-one
null
null
null
InChI=1S/C55H68BN3S/c1-16-52(8,9)35-20-25-40(26-21-35)58-44-29-24-37(54(12,13)18-3)31-43(44)56-47-45(58)32-38(51(5,6)7)33-46(47)59(41-27-22-36(23-28-41)53(10,11)17-2)48-42-30-39(55(14,15)19-4)34-57-50(42)60-49(48)56/h20-34H,16-19H2,1-15H3
AXGQAIDGZQUIFL-UHFFFAOYSA-N
CCC(C)(C)C1=CC=C(C=C1)N1C2=C(SC3=NC=C(C=C23)C(C)(C)CC)B2C3=CC(=CC=C3N(C3=CC=C(C=C3)C(C)(C)CC)C3=C2C1=CC(=C3)C(C)(C)C)C(C)(C)CC
C55H68BN3S
CCC(C)(C)C1=CC=C(C=C1)N1C2=C(SC3=NC=C(C=C23)C(C)(C)CC)B2C3=CC(=CC=C3N(C3=CC=C(C=C3)C(C)(C)CC)C3=C2C1=CC(=C3)C(C)(C)C)C(C)(C)CC
null
11-tert-butyl-4,18-bis(2-methylbutan-2-yl)-8,14-bis[4-(2-methylbutan-2-yl)phenyl]-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.0²,⁷.0⁹,²⁴.0¹⁵,²³.0¹⁶,²¹]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
null
null
null
InChI=1S/C18H11BrF7NOS/c19-15-10-27-11-16(28-13-4-2-1-3-5-13)17(15)18(20,21)12-6-8-14(9-7-12)29(22,23,24,25)26/h1-11H
AXGWAKCADIMVQC-UHFFFAOYSA-N
FC(F)(C1=CC=C(C=C1)[S](F)(F)(F)(F)F)C1=C(Br)C=NC=C1OC1=CC=CC=C1
C18H11BrF7NOS
null
null
3-bromo-4-{difluoro[4-(pentafluoro-λ⁶-sulfanyl)phenyl]methyl}-5-phenoxypyridine
null
null
null