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chemical-structure

Dataset card Data Studio Files
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 Community
inchi
stringlengths
12
2.63k
inchi_key
stringlengths
27
27
isometric_smiles
stringlengths
2
3.5k
⌀
mol_formula
stringlengths
1
26
canonical_smiles
stringlengths
1
1.1k
⌀
iupac_name
stringlengths
5
1.3k
⌀
jchem_name
stringlengths
5
2.25k
⌀
classyfire_classification
stringlengths
185
2.81k
⌀
patent_count
stringlengths
8
804
⌀
compound_name
stringclasses
485 values
InChI=1S/C12H16O3/c1-5-6-10-12(8(3)14)11(7(2)13)9(4)15-10/h5-6,10,12H,1-4H3/b6-5+/t10-,12+/m0/s1
ARVGXLRONYYDPM-SKNSLPIRSA-N
C\C=C\[C@@H]1OC(C)=C([C@@H]1C(C)=O)C(C)=O
C12H16O3
CC=CC1OC(C)=C(C1C(C)=O)C(C)=O
null
1-[(4S,5S)-4-acetyl-2-methyl-5-[(1E)-prop-1-en-1-yl]-4,5-dihydrofuran-3-yl]ethan-1-one
null
null
null
InChI=1S/C12H16O6/c13-6-3-5-8-7-4-1-2-14-9(4)16-11(7)18-12(8)17-10(5)15-6/h4-13H,1-3H2/t4-,5-,6+,7+,8+,9+,10+,11-,12-/m0/s1
ARVKDSSSZJILHM-NOBNSQBZSA-N
[H][C@@]12CCO[C@]1([H])O[C@@]1([H])O[C@]3([H])O[C@@]4([H])O[C@@H](O)C[C@@]4([H])[C@]3([H])[C@@]21[H]
C12H16O6
null
null
(1R,2R,3S,5R,7R,9S,11S,13R,17S)-6,8,10,12,14-pentaoxapentacyclo[9.6.0.0²,⁹.0³,⁷.0¹³,¹⁷]heptadecan-5-ol
null
null
null
InChI=1S/C28H16ClNO3S/c29-17-13-15-18(16-14-17)30-21-9-3-5-11-23(21)34(24-12-6-4-10-22(24)30)28-26(32)20-8-2-1-7-19(20)25(31)27(28)33/h1-16H
ARVNAPBKBOAUOF-UHFFFAOYSA-N
ClC1=CC=C(C=C1)N1C2=CC=CC=C2[S+]([C-]2C(=O)C(=O)C3=CC=CC=C3C2=O)C2=CC=CC=C12
C28H16ClNO3S
null
null
2-[10-(4-chlorophenyl)-5,10-dihydro-5λ⁴-phenothiazin-5-ylium-5-yl]-1,3,4-trioxo-1,2,3,4-tetrahydronaphthalen-2-ide
null
null
null
InChI=1S/C20H19N3O5/c1-5-16(24)28-19-14(9-21)22-23(3)20(25)18(19)17-11(2)10-27-15-8-12(26-4)6-7-13(15)17/h6-8H,5,10H2,1-4H3
ARVPCZTUGNEEOT-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1C#N)C1=C(C)COC2=CC(OC)=CC=C12
C20H19N3O5
null
null
3-cyano-5-(7-methoxy-3-methyl-2H-chromen-4-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C18H14BrClFN3O4/c19-11-3-1-2-9(15(11)21)14-16(24(27)28)13(7-25)23-18(14)10-5-4-8(20)6-12(10)22-17(18)26/h1-6,13-14,16,23,25H,7H2,(H,22,26)/t13-,14-,16+,18+/m0/s1
ARVQRDLGQDYYJW-DMUCJFHRSA-N
OC[C@@H]1N[C@]2([C@H]([C@@H]1[N](=O)=O)C1=C(F)C(Br)=CC=C1)C(=O)NC1=CC(Cl)=CC=C21
C18H14BrClFN3O4
null
null
(3S,3'S,4'S,5'R)-3'-(3-bromo-2-fluorophenyl)-6-chloro-5'-(hydroxymethyl)-4'-nitro-1,2-dihydrospiro[indole-3,2'-pyrrolidin]-2-one
null
null
null
InChI=1S/C27H30ClN3O5/c1-15-9-10-20-21(30(15)27(35)36-2)11-12-22-23(20)29-25(24(32)16-5-3-7-18(28)13-16)31(22)19-8-4-6-17(14-19)26(33)34/h3,5,7,11-13,15,17,19,24,32H,4,6,8-10,14H2,1-2H3,(H,33,34)/t15-,17?,19?,24?/m0/s1
ARVSOFZRHJPWRD-SKVRVIEYSA-N
C[C@H]1CCC2=C(N1C(=O)OC)C=CC3=C2N=C(N3C4CCCC(C4)C(=O)O)C(C5=CC(=CC=C5)Cl)O
C27H30ClN3O5
CC1CCC2=C(N1C(=O)OC)C=CC3=C2N=C(N3C4CCCC(C4)C(=O)O)C(C5=CC(=CC=C5)Cl)O
3-[(7S)-2-[(3-chlorophenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
3-[(7S)-2-[(3-chlorophenyl)(hydroxy)methyl]-6-(methoxycarbonyl)-7-methyl-3H,6H,7H,8H,9H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
null
null
null
InChI=1S/C24H27N3O3.ClH/c1-15-11-17-21-19(12-15)27(10-9-26-7-5-4-6-8-26)25-23(21)22-18(24(17)28)13-16(29-2)14-20(22)30-3;/h11-14H,4-10H2,1-3H3;1H
ARVSUJJBGIAJHI-UHFFFAOYSA-N
CC1=CC2=C3C(=C1)N(N=C3C4=C(C2=O)C=C(C=C4OC)OC)CCN5CCCCC5.Cl
C24H28ClN3O3
CC1=CC2=C3C(=C1)N(N=C3C4=C(C2=O)C=C(C=C4OC)OC)CCN5CCCCC5.Cl
3,5-dimethoxy-11-methyl-14-(2-piperidin-1-ylethyl)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-8-one;hydrochloride
3,5-dimethoxy-11-methyl-14-[2-(piperidin-1-yl)ethyl]-14,15-diazatetracyclo[7.6.1.0²,⁷.0¹³,¹⁶]hexadeca-1(15),2,4,6,9,11,13(16)-heptaen-8-one hydrochloride
{"alternativeParents":["CHEMONTID:0000080","CHEMONTID:0003670","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000195","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000018","intermediateNodes":[...
null
null
InChI=1S/C23H24F3N3O2/c1-13-19(22(29(3)28-13)16-9-8-15(31-4)12-18(16)25)23(30)20-17(24)10-7-14(21(20)26)6-5-11-27-2/h7-10,12,27H,5-6,11H2,1-4H3
ARVXKNHTURMHOL-UHFFFAOYSA-N
CNCCCC1=CC=C(F)C(C(=O)C2=C(N(C)N=C2C)C2=C(F)C=C(OC)C=C2)=C1F
C23H24F3N3O2
null
null
(3-{2,4-difluoro-3-[5-(2-fluoro-4-methoxyphenyl)-1,3-dimethyl-1H-pyrazole-4-carbonyl]phenyl}propyl)(methyl)amine
null
null
null
InChI=1S/C14H21NO/c1-5-6-10-15-11-9-7-8-14(4,12(11)16-10)13(9,2)3/h5-6,9,11-12H,7-8H2,1-4H3/b6-5+/t9-,11-,12-,14+/m1/s1
ARVYNUGNESTWHA-NOLJRLOHSA-N
[H][C@@]12CC[C@@](C)([C@]3([H])OC(\C=C\C)=N[C@]13[H])C2(C)C
C14H21NO
[H]C12CCC(C)(C3([H])OC(C=CC)=NC13[H])C2(C)C
null
(1R,2S,6R,7S)-1,10,10-trimethyl-4-[(1E)-prop-1-en-1-yl]-3-oxa-5-azatricyclo[5.2.1.0²,⁶]dec-4-ene
null
null
null
InChI=1S/C19H20Cl3N7O7S/c1-19(2,3)36-15(30)14(35-18(31)25-13-11(20)4-5-12(21)24-13)28-9-34-8-27(17(28)26-29(32)33)7-10-6-23-16(22)37-10/h4-6,14H,7-9H2,1-3H3,(H,24,25,31)
ARWCKRMEPFEYNQ-UHFFFAOYSA-N
CC(C)(C)OC(=O)C(OC(=O)NC1=C(Cl)C=CC(Cl)=N1)N1COCN(CC2=CN=C(Cl)S2)C1=N[N](=O)=O
C19H20Cl3N7O7S
null
null
tert-butyl 2-{5-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(nitroimino)-1,3,5-oxadiazinan-3-yl}-2-{[(3,6-dichloropyridin-2-yl)carbamoyl]oxy}acetate
null
null
null
InChI=1S/C25H29ClF2N2O5/c1-8-30-21(31)17(18(20(26)29-30)35-22(32)24(2,3)4)16-15-11-14(34-23(27)28)10-9-13(15)12-25(5,6)19(16)33-7/h9-11,23H,8,12H2,1-7H3
ARWIDAJJRPVQTF-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)C(C)(C)C)=C(C1=O)C1=C(OC)C(C)(C)CC2=CC=C(OC(F)F)C=C12
C25H29ClF2N2O5
null
null
3-chloro-5-[7-(difluoromethoxy)-2-methoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C21H19N3O4.Ag/c1-14(16-8-3-5-12-22-16)27-20(25)18-10-7-11-19(24-18)21(26)28-15(2)17-9-4-6-13-23-17;/h3-15H,1-2H3;/q;+1/t14-,15-;/m0./s1
ARWKEZKAPQBPOZ-YYLIZZNMSA-N
C[C@@H]1OC(=O)C2=CC=CC3=[N]2[Ag+]([N]2=CC=CC=C12)[N]1=CC=CC=C1[C@H](C)OC3=O |wU:1.0,wD:24.28,c:7,9,15,23,25,t:5,13,17,21,(,6.71,;1.2,5.74,;.83,4.22,;1.68,2.94,;.75,1.71,;3.1,2.48,;2.83,.98,;4.02,,;5.47,.51,;5.74,2.01,;4.57,3.06,;4.85,4.65,;4.04,5.9,;4.3,4.38,;3.12,3.4,;1.67,3.93,;1.42,5.45,;2.6,6.43,;6.05,5.54,;5.28,6....
C21H19AgN3O4
CC1OC(=O)C2=CC=CC3=[N]2[Ag+]([N]2=CC=CC=C12)[N]1=CC=CC=C1C(C)OC3=O
null
null
null
null
null
InChI=1S/C23H24ClF2NS2/c1-15-7-10-21(16(2)13-15)29-23(27-20-6-4-3-5-18(20)24)11-12-28-22-14-17(25)8-9-19(22)26/h3-6,8-9,11-12,14-16,21H,7,10,13H2,1-2H3/b12-11+,27-23?
ARWLPYHBKNEJAL-YXRXXFHGSA-N
CC1CCC(SC(\C=C\SC2=C(F)C=CC(F)=C2)=NC2=C(Cl)C=CC=C2)C(C)C1
C23H24ClF2NS2
null
null
(2E)-N-(2-chlorophenyl)-3-[(2,5-difluorophenyl)sulfanyl]-1-[(2,4-dimethylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C15H26OSSi2/c1-13-9-10-14(17-13)15(2,16-19(6,7)8)11-12-18(3,4)5/h9-10H,1-8H3
ARWMPDSCWICVSS-UHFFFAOYSA-N
CC1=CC=C(S1)C(C)(O[Si](C)(C)C)C#C[Si](C)(C)C
C15H26OSSi2
CC1=CC=C(S1)C(C)(O[Si](C)(C)C)C#C[Si](C)(C)C
null
trimethyl({[2-(5-methylthiophen-2-yl)-4-(trimethylsilyl)but-3-yn-2-yl]oxy})silane
null
null
null
InChI=1S/C22H23FN6O2S/c1-27-22(30)29(26-25-27)19-7-4-8-20(32-2)17(19)13-31-24-12-14-5-3-6-18-16(14)11-21(23)28(18)15-9-10-15/h3-8,12,15,21H,9-11,13H2,1-2H3
ARWNGIYIHIROSY-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1CON=CC1=C2CC(F)N(C3CC3)C2=CC=C1
C22H23FN6O2S
null
null
1-{2-[({[(1-cyclopropyl-2-fluoro-2,3-dihydro-1H-indol-4-yl)methylidene]amino}oxy)methyl]-3-(methylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H28N2S2/c1-2-11-30(12-3-1)39-27-31(28-40(48-39)37-17-10-16-35-33-13-5-8-19-43(33)50-46(35)37)29-21-23-32(24-22-29)49-41-18-7-4-15-38(41)45-42(49)26-25-36-34-14-6-9-20-44(34)51-47(36)45/h1-28H
ARWNUJCFPNCXNE-UHFFFAOYSA-N
S1C2=CC=CC=C2C2=C1C1=C(C=C2)N(C2=CC=CC=C12)C1=CC=C(C=C1)C1=CC(=NC(=C1)C1=C2SC3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
C47H28N2S2
C1=CC=C(C=C1)C2=NC(=CC(=C2)C3=CC=C(C=C3)N4C5=C(C6=CC=CC=C64)C7=C(C=C5)C8=CC=CC=C8S7)C9=CC=CC1=C9SC2=CC=CC=C12
5-[4-(2-dibenzothiophen-4-yl-6-phenylpyridin-4-yl)phenyl]-[1]benzothiolo[3,2-c]carbazole
9-[4-(2-phenyl-6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}pyridin-4-yl)phenyl]-20-thia-9-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁴,¹⁹]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
null
null
null
InChI=1S/C17H10ClFN2O4S/c1-26(23,24)16-15(20-14-8-11(19)4-5-21(14)16)12-7-9-6-10(18)2-3-13(9)25-17(12)22/h2-8H,1H3
ARWOBDMRDVXLNE-UHFFFAOYSA-N
C[S](=O)(=O)C1=C(N=C2C=C(F)C=CN12)C1=CC2=CC(Cl)=CC=C2OC1=O
C17H10ClFN2O4S
null
null
6-chloro-3-{7-fluoro-3-methanesulfonylimidazo[1,2-a]pyridin-2-yl}-2H-chromen-2-one
null
null
null
InChI=1S/C18H15F3N4O3S2/c1-25(2)30(27,28)15-4-3-9-22-16(15)17-23-10-13(11-24-17)12-5-7-14(8-6-12)29(26)18(19,20)21/h3-11H,1-2H3
ARWODXJMFIVKEN-UHFFFAOYSA-N
CN(C)[S](=O)(=O)C1=C(N=CC=C1)C1=NC=C(C=N1)C1=CC=C(C=C1)[S](=O)C(F)(F)F
C18H15F3N4O3S2
null
null
N,N-dimethyl-2-[5-(4-trifluoromethanesulfinylphenyl)pyrimidin-2-yl]pyridine-3-sulfonamide
null
null
null
InChI=1S/C28H32N4O4S/c1-6-20-15-25(33)32(31-26(20)21-10-13-23(35-5)24(14-21)36-7-2)16-19-8-11-22(12-9-19)30-28(34)27-17(3)29-18(4)37-27/h8-14,20H,6-7,15-16H2,1-5H3,(H,30,34)
ARWQIOOMNFJDHS-UHFFFAOYSA-N
CCC1CC(=O)N(N=C1C2=CC(=C(C=C2)OC)OCC)CC3=CC=C(C=C3)NC(=O)C4=C(N=C(S4)C)C
C28H32N4O4S
CCC1CC(=O)N(N=C1C2=CC(=C(C=C2)OC)OCC)CC3=CC=C(C=C3)NC(=O)C4=C(N=C(S4)C)C
N-[4-[[3-(3-ethoxy-4-methoxyphenyl)-4-ethyl-6-oxo-4,5-dihydropyridazin-1-yl]methyl]phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
N-(4-{[3-(3-ethoxy-4-methoxyphenyl)-4-ethyl-6-oxo-1,4,5,6-tetrahydropyridazin-1-yl]methyl}phenyl)-2,4-dimethyl-1,3-thiazole-5-carboxamide
{"alternativeParents":["CHEMONTID:0002637","CHEMONTID:0004817","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0004742","CHEMONTID:0002008","CHEMONTID:0000128","CHEMONTID:0000208","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000278","CHEMONTID:000455...
{"ca":1,"cn":1,"de":2,"ep":1,"jp":3,"wo":1}
null
InChI=1S/C15H6Cl2FN5/c16-14-12(13-15(17)21-6-5-20-13)11(10(7-19)22-23-14)8-1-3-9(18)4-2-8/h1-6H
ARWTWEXTBMYBPG-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C(N=NC(Cl)=C1C1=NC=CN=C1Cl)C#N
C15H6Cl2FN5
null
null
6-chloro-5-(3-chloropyrazin-2-yl)-4-(4-fluorophenyl)pyridazine-3-carbonitrile
null
null
null
InChI=1S/C24H45NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(26)25-21-19-23(2)20-22-25/h10-11,23H,3-9,12-22H2,1-2H3
ARWUKZTVLALPFD-UHFFFAOYSA-N
CCCCCCCCC=CCCCCCCCC(=O)N1CCC(CC1)C
C24H45NO
CCCCCCCCC=CCCCCCCCC(=O)N1CCC(CC1)C
1-(4-methylpiperidin-1-yl)octadec-9-en-1-one
1-(4-methylpiperidin-1-yl)octadec-9-en-1-one
null
{"us":5}
null
InChI=1S/C19H21ClN2O3S/c1-22(17(23)12-7-3-4-8-13(12)18(24)25-2)19-21-16(11-26-19)14-9-5-6-10-15(14)20/h5-6,9-13H,3-4,7-8H2,1-2H3/t12-,13+/m0/s1
ARWVXKLJHZRZQL-QWAQRTLVSA-N
COC(=O)[C@@H]1CCCC[C@@H]1C(=O)N(C)C1=NC(=CS1)C1=C(Cl)C=CC=C1
C19H21ClN2O3S
null
null
methyl (1R,2S)-2-{[4-(2-chlorophenyl)-1,3-thiazol-2-yl](methyl)carbamoyl}cyclohexane-1-carboxylate
null
null
null
InChI=1S/C18H28N4O3/c1-17(2)10-13(19-21(17)4)22-15(25-14(23)12-6-5-7-12)18(8-9-18)11-20(3)16(22)24/h12,15H,5-11H2,1-4H3
ARWXLKQWZJBLPB-UHFFFAOYSA-N
CN1N=C(CC1(C)C)N1C(OC(=O)C2CCC2)C2(CC2)CN(C)C1=O
C18H28N4O3
null
null
7-methyl-6-oxo-5-(1,5,5-trimethyl-4,5-dihydro-1H-pyrazol-3-yl)-5,7-diazaspiro[2.5]octan-4-yl cyclobutanecarboxylate
null
null
null
InChI=1S/C13H10BrClFNO/c14-9-4-5-10(15)11(12(9)17)13(18)7-2-1-3-8(16)6-7/h1-6,13,18H,17H2
ARXCTTZOMYISTK-UHFFFAOYSA-N
C1=CC(=CC(=C1)F)C(C2=C(C=CC(=C2N)Br)Cl)O
C13H10BrClFNO
C1=CC(=CC(=C1)F)C(C2=C(C=CC(=C2N)Br)Cl)O
(2-amino-3-bromo-6-chlorophenyl)-(3-fluorophenyl)methanol
(2-amino-3-bromo-6-chlorophenyl)(3-fluorophenyl)methanol
null
null
null
InChI=1S/C65H49N/c1-3-65(4-2)59-41-45(35-39-53(59)54-40-38-52(42-60(54)65)66(50-25-13-7-14-26-50)51-27-15-8-16-28-51)32-31-44-33-36-47(37-34-44)57-43-58(46-19-9-5-10-20-46)63-55-29-17-23-48-24-18-30-56(61(48)55)64(63)62(57)49-21-11-6-12-22-49/h5-43H,3-4H2,1-2H3
ARXFMHKACOSREY-UHFFFAOYSA-N
CCC1(CC)C2=CC(C=CC3=CC=C(C=C3)C3=CC(=C4C5=CC=CC6=CC=CC(=C56)C4=C3C3=CC=CC=C3)C3=CC=CC=C3)=CC=C2C2=CC=C(C=C12)N(C1=CC=CC=C1)C1=CC=CC=C1
C65H49N
null
null
7-{2-[4-(7,10-diphenylfluoranthen-8-yl)phenyl]ethenyl}-9,9-diethyl-N,N-diphenyl-9H-fluoren-2-amine
null
null
null
InChI=1S/8C24H20P.4C7H14B10OS.C2H3N.2H2O/c8*1-5-13-21(14-6-1)25(22-15-7-2-8-16-22,23-17-9-3-10-18-23)24-19-11-4-12-20-24;4*18-7(6-4-2-1-3-5-6)19-17-9-12-10-8-11(10,12)14(8,17,16(9,11,12)17)13(8,10,17)15(9,10,12)17;1-2-3;;/h8*1-20H;4*1-5,8-16H;1H3;2*1H2/q8*+1;;;;;;;
ARXGSQNQTFSYGU-UHFFFAOYSA-N
CC#N.O.O.O=C(S[B]1234[BH]56[BH]789[BH]%10%11%12[BH]%13%14[BH]7%107[BH]1%13([BH]2%11%14[BH]358%12)[BH]4697)C1=CC=CC=C1.O=C(S[B]1234[BH]56[BH]789[BH]%10%11%12[BH]%13%14[BH]7%107[BH]1%13([BH]2%11%14[BH]358%12)[BH]4697)C1=CC=CC=C1.O=C(S[B]1234[BH]56[BH]789[BH]%10%11%12[BH]%13%14[BH]7%107[BH]1%13([BH]2%11%14[BH]358%12)[BH]4...
C222H223B40NO6P8S4
null
null
acetonitrile tetrakis(phenyl({1λ⁶,2λ⁶,3λ⁶,4λ⁶,5λ⁶,6λ⁶,7λ⁵,8λ⁶,9λ⁶,10λ⁵-pentadecacyclo[4.4.0.0¹,⁵.0¹,⁹.0²,⁴.0²,⁵.0²,¹⁰.0³,⁸.0³,⁹.0³,¹⁰.0⁴,⁷.0⁴,⁸.0⁵,⁷.0⁶,⁸.0⁶,⁹]decaboran-1-ylsulfanyl})methanone) octakis(tetraphenylphosphanium) dihydrate
null
null
null
InChI=1S/C24H39NO5/c1-15(2)13-29-14-19(26)12-21(27)30-20-11-18-9-10-24(20,23(18,7)8)22(28)25(16(3)4)17(5)6/h16-18,20H,1,9-14H2,2-8H3/t18-,20-,24+/m1/s1
ARXJGSHQVXBIFL-FPGHNAPASA-N
[H][C@@]12CC[C@]([C@@H](C1)OC(=O)CC(=O)COCC(C)=C)(C(=O)N(C(C)C)C(C)C)C2(C)C
C24H39NO5
null
null
(1S,2R,4R)-1-[bis(propan-2-yl)carbamoyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-yl 4-[(2-methylprop-2-en-1-yl)oxy]-3-oxobutanoate
null
null
null
InChI=1S/C19H21N5O2S/c1-12-5-4-6-16(24-19(25)23(3)21-22-24)15(12)11-27-18(14-8-9-14)20-17-10-7-13(2)26-17/h4-7,10,14H,8-9,11H2,1-3H3
ARXJXYDOWNUGAI-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC(=NC2=CC=C(C)O2)C2CC2)C(C)=CC=C1
C19H21N5O2S
null
null
1-{2-[({cyclopropyl[(5-methylfuran-2-yl)imino]methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H17NO5/c1-6(2)7-9(3,4)10(13,5-11(14)15)8(12)16-7/h6-7,13H,5H2,1-4H3/t7-,10+/m1/s1
ARXMMSIUSGOZJN-NAJNNQRLSA-N
CC(C)[C@H]1OC(=O)[C@@](O)(C[N](=O)=O)C1(C)C
C10H17NO5
CC(C)C1OC(=O)C(O)(CN(=O)=O)C1(C)C
null
(3S,5R)-3-hydroxy-4,4-dimethyl-3-(nitromethyl)-5-(propan-2-yl)oxolan-2-one
null
null
null
InChI=1S/C16H16O4/c1-19-14(17)16(15(18)20-2)11-13(16)10-6-9-12-7-4-3-5-8-12/h3-8H,9,11H2,1-2H3
ARXQCYIATKOIPE-UHFFFAOYSA-N
COC(=O)C1(CC1=C=CCC1=CC=CC=C1)C(=O)OC
C16H16O4
null
null
1,1-dimethyl 2-(3-phenylprop-1-en-1-ylidene)cyclopropane-1,1-dicarboxylate
null
null
null
InChI=1S/Na.H6O7Si2/c;1-8(2,3)7-9(4,5)6/h;1-6H
ARXSFVREUKORIM-UHFFFAOYSA-N
O[Si](O)(O)O[Si](O)(O)O.[Na]
H6NaO7Si2
O[Si](O)(O)O[Si](O)(O)O.[Na]
null
[(trihydroxysilyl)oxy]silanetriol sodium
null
null
null
InChI=1S/C19H16F2N6O4S/c1-22-32(29,30)15-7-11(16-23-5-2-6-24-16)9-25-17(15)27-10-26-14-8-12(31-19(20)21)3-4-13(14)18(27)28/h2-9,19,22,26H,10H2,1H3
ARXSGUBNSPZDBH-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(N=CC(=C1)C1=NC=CC=N1)N1CNC2=CC(OC(F)F)=CC=C2C1=O
C19H16F2N6O4S
null
null
2-[7-(difluoromethoxy)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-methyl-5-(pyrimidin-2-yl)pyridine-3-sulfonamide
null
null
null
InChI=1S/C22H14Cl2F6N4O3S/c1-10-16(38(36)7-6-37-10)19(35)31-13-5-3-2-4-12(13)15-17(23)32-20(33-18(15)24)34-9-11(21(25,26)27)8-14(34)22(28,29)30/h2-5,8-9H,6-7H2,1H3,(H,31,35)
ARXXUPWOPVYMQX-UHFFFAOYSA-N
CC1=C(C(=O)NC2=C(C=CC=C2)C2=C(Cl)N=C(N=C2Cl)N2C=C(C=C2C(F)(F)F)C(F)(F)F)[S](=O)CCO1
C22H14Cl2F6N4O3S
null
null
N-(2-{2-[2,4-bis(trifluoromethyl)-1H-pyrrol-1-yl]-4,6-dichloropyrimidin-5-yl}phenyl)-2-methyl-4-oxo-5,6-dihydro-1,4λ⁴-oxathiine-3-carboxamide
null
null
null
InChI=1S/C21H16BrN3O2S2/c1-14-2-8-17(9-3-14)25-20(23-24-21(25)28)15-4-10-18(11-5-15)29(26,27)19-12-6-16(22)7-13-19/h2-13H,1H3,(H,24,28)
ARXXWDJCEGVCKK-UHFFFAOYSA-N
CC1=CC=C(C=C1)N1C(=S)NN=C1C1=CC=C(C=C1)[S](=O)(=O)C1=CC=C(Br)C=C1
C21H16BrN3O2S2
Cc1ccc(-n2c(S)nnc2-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)cc1
3-[4-(4-bromophenyl)sulfonylphenyl]-4-(4-methylphenyl)-1H-1,2,4-triazole-5-thione
3-[4-(4-bromobenzenesulfonyl)phenyl]-4-(4-methylphenyl)-4,5-dihydro-1H-1,2,4-triazole-5-thione
{"alternativeParents":["CHEMONTID:0004233","CHEMONTID:0001091","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0004461","CHEMONTID:0000505","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0003314","intermediateNodes":[...
null
null
InChI=1S/C28H30Cl2N6O5/c1-35-9-8-19(23(14-35)40-4)32-25(37)16-10-22(39-3)20(11-17(16)29)33-28-31-12-18(30)26(34-28)41-21-7-5-6-15-13-36(2)27(38)24(15)21/h5-7,10-12,19,23H,8-9,13-14H2,1-4H3,(H,32,37)(H,31,33,34)/t19-,23+/m1/s1
ARXYMXQMDAUATJ-XXBNENTESA-N
CN1CC[C@H]([C@H](C1)OC)NC(=O)C2=CC(=C(C=C2Cl)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)Cl)OC
C28H30Cl2N6O5
CN1CCC(C(C1)OC)NC(=O)C2=CC(=C(C=C2Cl)NC3=NC=C(C(=N3)OC4=CC=CC5=C4C(=O)N(C5)C)Cl)OC
2-chloro-4-[[5-chloro-4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]pyrimidin-2-yl]amino]-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide
2-chloro-4-({5-chloro-4-[(2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)oxy]pyrimidin-2-yl}amino)-5-methoxy-N-[(3S,4R)-3-methoxy-1-methylpiperidin-4-yl]benzamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003098","CHEMONTID:0001820","CHEMONTID:0000178","CHEMONTID:0000127","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004113","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001893","CHEMONTID:0000128","CHEMONTID:000...
{"us":4}
null
InChI=1S/C24H26N2O3S/c1-7-10-18-23(29-16(6)27)22(24(28)26(25-18)11-8-2)21-17-12-14(4)15(5)13-20(17)30-19(21)9-3/h3,12-13H,7-8,10-11H2,1-2,4-6H3
ARYBEJPNKUJPRQ-UHFFFAOYSA-N
CCCN1N=C(CCC)C(OC(C)=O)=C(C2=C(SC3=CC(C)=C(C)C=C23)C#C)C1=O
C24H26N2O3S
CCCN1N=C(CCC)C(OC(C)=O)=C(C2=C(SC3=CC(C)=C(C)C=C23)C#C)C1=O
null
5-(2-ethynyl-5,6-dimethyl-1-benzothiophen-3-yl)-6-oxo-1,3-dipropyl-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C13H16N2O/c1-15-8-6-9-4-5-10-3-2-7-14-12(10)11(9)13(15)16/h2-3,7,9,11H,4-6,8H2,1H3/t9-,11+/m0/s1
ARYDKTKVLPPFQW-GXSJLCMTSA-N
[H][C@]12CCN(C)C(=O)[C@@]1([H])C1=NC=CC=C1CC2
C13H16N2O
null
null
(6aS,10aR)-9-methyl-5,6,6a,7,8,9,10,10a-octahydro-1,9-phenanthrolin-10-one
null
null
null
InChI=1S/C19H21ClN6O3/c1-4-29-18(27)19(20)8-5-9-26-15(23-24-17(19)26)13-6-7-14(16(22-13)28-3)25-10-12(2)21-11-25/h6-7,10-11H,4-5,8-9H2,1-3H3
ARYKVODRKVDDLZ-UHFFFAOYSA-N
CCOC(=O)C1(CCCN2C1=NN=C2C3=NC(=C(C=C3)N4C=C(N=C4)C)OC)Cl
C19H21ClN6O3
CCOC(=O)C1(CCCN2C1=NN=C2C3=NC(=C(C=C3)N4C=C(N=C4)C)OC)Cl
ethyl 8-chloro-3-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
ethyl 8-chloro-3-[6-methoxy-5-(4-methyl-1H-imidazol-1-yl)pyridin-2-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylate
{"alternativeParents":["CHEMONTID:0000314","CHEMONTID:0001227","CHEMONTID:0000128","CHEMONTID:0002311","CHEMONTID:0000099","CHEMONTID:0003001","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:0001516","CHEMONTID:000102...
{"ca":1,"ep":1,"jp":2,"sg":1,"tw":1,"us":5,"uy":1,"wo":1}
null
InChI=1S/C34H32Cl2N4O5/c1-22-6-10-24-4-3-5-29(33(24)38-22)45-21-26-27(35)13-14-28(32(26)36)39(2)31(42)20-37-30(41)15-9-23-7-11-25(12-8-23)34(43)40-16-18-44-19-17-40/h3-15H,16-21H2,1-2H3,(H,37,41)
ARYLXRFJTUCEHG-UHFFFAOYSA-N
CN(C(=O)CNC(=O)C=CC1=CC=C(C=C1)C(=O)N1CCOCC1)C1=CC=C(Cl)C(COC2=CC=CC3=C2N=C(C)C=C3)=C1Cl
C34H32Cl2N4O5
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)N5CCOCC5)Cl)C=C1
N-[2-[2,4-dichloro-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]anilino]-2-oxoethyl]-3-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
N-{[(2,4-dichloro-3-{[(2-methylquinolin-8-yl)oxy]methyl}phenyl)(methyl)carbamoyl]methyl}-3-[4-(morpholine-4-carbonyl)phenyl]prop-2-enamide
{"alternativeParents":["CHEMONTID:0002810","CHEMONTID:0002309","CHEMONTID:0001253","CHEMONTID:0000178","CHEMONTID:0000285","CHEMONTID:0002307","CHEMONTID:0000321","CHEMONTID:0000037","CHEMONTID:0002341","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0004152","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:000166...
null
null
InChI=1S/C16H19N5/c17-16-14-15(12-5-1-2-6-13(12)19-16)21(11-18-14)10-9-20-7-3-4-8-20/h1-2,5-6,11H,3-4,7-10H2,(H2,17,19)
ARYOJRYZNCRNBB-UHFFFAOYSA-N
NC1=NC2=CC=CC=C2C2=C1N=CN2CCN1CCCC1
C16H19N5
null
null
1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C22H21ClN6O/c1-13(2)9-18(30)26-16-7-3-5-14(10-16)20-19-21(24-12-25-22(19)29-28-20)27-17-8-4-6-15(23)11-17/h3-8,10-13H,9H2,1-2H3,(H,26,30)(H2,24,25,27,28,29)
ARYRMTBOFPCTAB-UHFFFAOYSA-N
CC(C)CC(=O)NC1=CC=CC(=C1)C2=C3C(=NN2)N=CN=C3NC4=CC(=CC=C4)Cl
C22H21ClN6O
CC(C)CC(=O)NC1=CC=CC(=C1)C2=C3C(=NN2)N=CN=C3NC4=CC(=CC=C4)Cl
N-[3-[4-(3-chloroanilino)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]-3-methylbutanamide
N-(3-{4-[(3-chlorophenyl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}phenyl)-3-methylbutanamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0004387","CHEMONTID:0000284","CHEMONTID:0003282","CHEMONTID:0001262","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0003886","CHEMONTID:0000331","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002451","CHEMONTID:000415...
{"ca":1,"de":1,"ep":2,"jp":2,"us":1,"wo":2}
null
InChI=1S/C13H10BrFN6O2/c1-21-11(19-20-12(21)14)9-10(8(15)3-4-16-9)23-13-17-5-7(22-2)6-18-13/h3-6H,1-2H3
ARYRPOSLSDKQIJ-UHFFFAOYSA-N
COC1=CN=C(OC2=C(N=CC=C2F)C2=NN=C(Br)N2C)N=C1
C13H10BrFN6O2
null
null
2-{[2-(5-bromo-4-methyl-4H-1,2,4-triazol-3-yl)-4-fluoropyridin-3-yl]oxy}-5-methoxypyrimidine
null
null
null
InChI=1S/C19H18F2N4O2/c1-11(5-15(26)8-18(27)22-2)12-3-4-17-16(6-12)19(21)25(24-17)14-7-13(20)9-23-10-14/h3-4,6-7,9-11H,5,8H2,1-2H3,(H,22,27)
ARYSFLVBVBSBEZ-UHFFFAOYSA-N
CNC(=O)CC(=O)CC(C)C1=CC2=C(F)N(N=C2C=C1)C1=CN=CC(F)=C1
C19H18F2N4O2
null
null
5-[3-fluoro-2-(5-fluoropyridin-3-yl)-2H-indazol-5-yl]-N-methyl-3-oxohexanamide
null
null
null
InChI=1S/C23H18Cl2F6N6O2S/c1-36-9-21(10-36,23(29,30)31)34-20(40)12-4-2-5-13(24)17(12)33-19(38)15-8-16(39-11-22(26,27)28)35-37(15)18-14(25)6-3-7-32-18/h2-8H,9-11H2,1H3,(H,33,38)(H,34,40)
ARYVUOJXAYBHKK-UHFFFAOYSA-N
CN1CC(C1)(NC(=S)C1=C(NC(=O)C2=CC(OCC(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Cl)=CC=C1)C(F)(F)F
C23H18Cl2F6N6O2S
CN1CC(C1)(NC(=S)C1=C(NC(=O)C2=CC(OCC(F)(F)F)=NN2C2=C(Cl)C=CC=N2)C(Cl)=CC=C1)C(F)(F)F
null
N-(2-chloro-6-{[1-methyl-3-(trifluoromethyl)azetidin-3-yl]carbamothioyl}phenyl)-1-(3-chloropyridin-2-yl)-3-(2,2,2-trifluoroethoxy)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C11H17N5O4S.O.Re/c12-2-1-3-13-8(17)4-14-9(18)5-15-10(19)6-16-11(20)7-21;;/h1-7,12H2,(H,13,17);;/q-4;;+3/i;;1+2
ARYWEAWYDZCOCB-NGAFWABFSA-N
NCCCNC(=O)C[N-]1C(=O)C[N-]2C(=O)C[N-]3C(=O)C[S-][188Re+3]123=O
C11H17N5O5ReS
null
null
null
null
null
null
InChI=1S/C16H16N2O3.C9H8Cl2O3/c1-4-11-15(19)14(16(20)18(3)17-11)13-9(2)21-12-8-6-5-7-10(12)13;1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h5-8,19H,4H2,1-3H3;2-5H,1H3,(H,12,13)
ARYYTGIKARCBEB-UHFFFAOYSA-N
CC(OC1=C(Cl)C=C(Cl)C=C1)C(O)=O.CCC1=NN(C)C(=O)C(C2=C(C)OC3=CC=CC=C23)=C1O
C25H24Cl2N2O6
null
null
2-(2,4-dichlorophenoxy)propanoic acid; 6-ethyl-5-hydroxy-2-methyl-4-(2-methyl-1-benzofuran-3-yl)-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C20H16F3NO4/c1-3-27-19(25)18(24-26-2)14-5-4-6-16-15(14)11-17(28-16)12-7-9-13(10-8-12)20(21,22)23/h4-11H,3H2,1-2H3/b24-18+
ARYZPJXSAGCXSS-HKOYGPOVSA-N
CCOC(=O)C(=N\OC)\C1=C2C=C(OC2=CC=C1)C1=CC=C(C=C1)C(F)(F)F
C20H16F3NO4
CCOC(=O)C(=NOC)C1=C2C=C(OC2=CC=C1)C1=CC=C(C=C1)C(F)(F)F
null
ethyl (2E)-2-(methoxyimino)-2-{2-[4-(trifluoromethyl)phenyl]-1-benzofuran-4-yl}acetate
null
null
null
InChI=1S/C56H38N2O/c1-4-18-39(19-5-1)41-20-16-25-45(38-41)57(42-21-6-2-7-22-42)44-36-34-40(35-37-44)54-49-29-12-10-26-46(49)47-27-11-13-30-50(47)55(54)58(43-23-8-3-9-24-43)52-32-17-31-51-48-28-14-15-33-53(48)59-56(51)52/h1-38H
ARZBVAVNYUJPET-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=CC=CC(N(C3=CC=CC=C3)C3=C4C=CC=CC4=C4C=CC=CC4=C3C3=CC=C(C=C3)N(C3=CC=CC=C3)C3=CC(=CC=C3)C3=CC=CC=C3)=C12
C56H38N2O
null
null
N-{10-[4-({[1,1'-biphenyl]-3-yl}(phenyl)amino)phenyl]phenanthren-9-yl}-N-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-amine
null
null
null
InChI=1S/C15H24O/c1-15(16)9-8-12-7-6-11-4-2-3-5-13(11)14(12)10-15/h11,13,16H,2-10H2,1H3/t11-,13+,15-/m0/s1
ARZIKKZIBUHOEU-LNSITVRQSA-N
[H][C@@]12CCCC[C@@]1([H])C1=C(CC2)CC[C@](C)(O)C1
C15H24O
[H]C12CCCCC1([H])C1=C(CC2)CCC(C)(O)C1
null
(3S,4bR,8aS)-3-methyl-1,2,3,4,4b,5,6,7,8,8a,9,10-dodecahydrophenanthren-3-ol
null
null
null
InChI=1S/C38H26N6/c1-3-15-27(16-4-1)35-41-33(37(43-35)39-31-23-11-19-25-13-7-9-21-29(25)31)34-38(44-36(42-34)28-17-5-2-6-18-28)40-32-24-12-20-26-14-8-10-22-30(26)32/h1-24H,(H,39,41,43)(H,40,42,44)/b34-33+
ARZKNUWRWKZTTN-JEIPZWNWSA-N
N(C1=NC(=N\C1=C1\N=C(N=C1NC1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
C38H26N6
N(C1=NC(=NC1=C1N=C(N=C1NC1=CC=CC2=C1C=CC=C2)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2
null
(E)-N5,N5'-bis(naphthalen-1-yl)-2,2'-diphenyl-[4,4'-biimidazolylidene]-5,5'-diamine
null
null
null
InChI=1S/C26H32F3NS2/c1-5-6-7-18(2)8-10-20(4)32-26(30-25-13-11-21(27)16-24(25)29)14-15-31-22-12-9-19(3)23(28)17-22/h9,11-18,20H,5-8,10H2,1-4H3/b15-14+,30-26?
ARZPSYOKJFXYIT-MKNUBSKDSA-N
CCCCC(C)CCC(C)SC(\C=C\SC1=CC(F)=C(C)C=C1)=NC1=C(F)C=C(F)C=C1
C26H32F3NS2
null
null
(2E)-N-(2,4-difluorophenyl)-3-[(3-fluoro-4-methylphenyl)sulfanyl]-1-[(5-methylnonan-2-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C42H76N14O13S/c1-9-21(6)31(45)39(66)49-22(7)33(60)50-23(11-10-13-48-42(46)47)34(61)53-26(16-29(43)58)37(64)52-25(15-19(2)3)36(63)54-27(17-30(44)59)38(65)56-32(20(4)5)40(67)51-24(12-14-70-8)35(62)55-28(18-57)41(68)69/h19-28,31-32,57H,9-18,45H2,1-8H3,(H2,43,58)(H2,44,59)(H,49,66)(H,50,60)(H,51,67)(H,52,64)(H,53,...
ARZWSKANMLTYAD-GDVWXNPYSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(O)=O
C42H76N14O13S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]propanamido]-5-carbamimidamidopentanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-carbamoylpropanamido]-3-methylbutanamido]-4-(methylsulfanyl)butanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C20H18F3N3O3S/c1-4-30(28,29)16-6-5-7-25-17(16)15-11-26(3)18(12(2)19(15)27)13-8-14(10-24-9-13)20(21,22)23/h5-11H,4H2,1-3H3
ARZWZUFCERBRSC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC=C1)C1=CN(C)C(=C(C)C1=O)C1=CN=CC(=C1)C(F)(F)F
C20H18F3N3O3S
null
null
5-[3-(ethanesulfonyl)pyridin-2-yl]-1,3-dimethyl-5'-(trifluoromethyl)-1,4-dihydro-[2,3'-bipyridin]-4-one
null
null
null
InChI=1S/C24H30FN3O/c1-4-5-15-28-22-13-9-8-12-21(22)26-23(28)17-27(16-14-18(2)3)24(29)19-10-6-7-11-20(19)25/h6-13,18H,4-5,14-17H2,1-3H3
ARZYLKKUKBZFJI-UHFFFAOYSA-N
CCCCN1C2=CC=CC=C2N=C1CN(CCC(C)C)C(=O)C3=CC=CC=C3F
C24H30FN3O
CCCCN1C2=CC=CC=C2N=C1CN(CCC(C)C)C(=O)C3=CC=CC=C3F
N-[(1-butylbenzimidazol-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)benzamide
N-[(1-butyl-1H-1,3-benzodiazol-2-yl)methyl]-2-fluoro-N-(3-methylbutyl)benzamide
{"intermediateNodes":["CHEMONTID:0003096"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000294","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001664","CHEMONTID:0003888","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000...
null
null
InChI=1S/2C2H6N4O.ClH.2NO2.Rh/c2*3-1(4)6-2(5)7;;2*2-1-3;/h2*3H,4H2,(H3,5,6,7);1H;;;/q;;;2*-1;+3/p-1
ARZZKECBGHRBDP-UHFFFAOYSA-M
[Cl-].NC1=[NH][Rh+3]2([NH]=C(N)NC(N)=[O]2)([O]=C(N)N1)([N-](=O)=O)[N-](=O)=O
C4H12ClN10O6Rh
null
null
null
null
null
null
InChI=1S/C18H14N.2C11H8NO.Ir/c1-14-17(15-8-4-2-5-9-15)12-13-19-18(14)16-10-6-3-7-11-16;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12-11;/h2-10,12-13H,1H3;2*1-6,8-9H;/q3*-1;+3
ASAHMRGMGDLBIQ-UHFFFAOYSA-N
CC1=C2C3=CC=CC=[C-]3[Ir+3]34([C-]5=CC=CC=C5OC5=CC=CC=[N]35)([C-]3=CC=CC=C3OC3=CC=CC=[N]43)[N]2=CC=C1C1=CC=CC=C1 |c:1,5,7,13,15,21,29,31,37,44,46,51,53,t:3,11,19,23,27,35,39,49,(9.03,11.22,;9.03,9.8,;7.71,9.03,;6.39,9.8,;6.33,11.34,;5.01,12.06,;3.69,11.23,;3.74,9.69,;5.07,8.97,;5.07,5.94,;2.42,7.43,;3.03,8.86,;2.15,10.0...
C40H30IrN3O2
null
null
null
null
null
null
InChI=1S/C25H29Br2Cl2NS2/c1-3-5-6-7-8-9-21(4-2)32-25(30-20-15-18(28)14-19(29)16-20)12-13-31-22-10-11-23(26)24(27)17-22/h10-17,21H,3-9H2,1-2H3/b13-12+,30-25?
ASAQVSBHZKEOEM-JASXACQLSA-N
CCCCCCCC(CC)SC(\C=C\SC1=CC(Br)=C(Br)C=C1)=NC1=CC(Cl)=CC(Cl)=C1
C25H29Br2Cl2NS2
null
null
(2E)-1-(decan-3-ylsulfanyl)-3-[(3,4-dibromophenyl)sulfanyl]-N-(3,5-dichlorophenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C19H40O4SSi/c1-5-9-10-11-12-13-14-16-19(20)24-17-15-18-25(21-6-2,22-7-3)23-8-4/h5-18H2,1-4H3
ASAQWGFTVQFUCM-UHFFFAOYSA-N
CCCCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
C19H40O4SSi
CCCCCCCCCC(=O)SCCC[Si](OCC)(OCC)OCC
S-(3-triethoxysilylpropyl) decanethioate
1-{[3-(triethoxysilyl)propyl]sulfanyl}decan-1-one
{"alternativeParents":["CHEMONTID:0003327","CHEMONTID:0001200","CHEMONTID:0003200","CHEMONTID:0003872","CHEMONTID:0003260","CHEMONTID:0004445","CHEMONTID:0003998","CHEMONTID:0000265","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003140","intermediateNodes":["CHEMONTID:0003265"]...
{"cn":7}
null
InChI=1S/C39H58N14O12S2/c40-10-4-3-8-24-34(60)49-23(9-5-11-45-39(43)44)33(59)47-16-30(55)48-27(14-31(56)57)37(63)53-28(38(64)65)18-67-66-17-21(41)32(58)51-26(13-29(42)54)36(62)52-25(35(61)50-24)12-19-15-46-22-7-2-1-6-20(19)22/h1-2,6-7,15,21,23-28,46H,3-5,8-14,16-18,40-41H2,(H2,42,54)(H,47,59)(H,48,55)(H,49,60)(H,50,61)...
ASASEYPRJPCHMQ-YFJYPRTLSA-N
NCCCC[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC1=O)C(O)=O
C39H58N14O12S2
null
null
(4R,7S,13S,16S,19S,22S,25R)-25-amino-16-(4-aminobutyl)-13-(3-carbamimidamidopropyl)-22-(carbamoylmethyl)-7-(carboxymethyl)-19-[(1H-indol-3-yl)methyl]-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptaazacyclohexacosane-4-carboxylic acid
null
null
null
InChI=1S/C19H26O3/c1-12(2)17-10-18(17)14-7-6-13(3)15(8-14)9-16(11-21-4)19(20)22-5/h6-8,11-12,17-18H,9-10H2,1-5H3/b16-11+
ASATVUCMRPTFKH-LFIBNONCSA-N
CO\C=C(/CC1=C(C)C=CC(=C1)C1CC1C(C)C)C(=O)OC
C19H26O3
null
null
methyl (2E)-3-methoxy-2-({2-methyl-5-[2-(propan-2-yl)cyclopropyl]phenyl}methyl)prop-2-enoate
null
null
null
InChI=1S/C17H15BrN4O2/c1-3-4-10-21-13-14(19-16(21)18)20(2)17(24)22(15(13)23)11-12-8-6-5-7-9-12/h5-9H,10-11H2,1-2H3
ASAUHJDKOYIMRA-UHFFFAOYSA-N
CC#CCN1C(Br)=NC2=C1C(=O)N(CC1=CC=CC=C1)C(=O)N2C
C17H15BrN4O2
null
null
1-benzyl-8-bromo-7-(but-2-yn-1-yl)-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
null
null
null
InChI=1S/C11H12OS/c1-11(2)10-6-4-3-5-9(10)7-8-13(11)12/h3-8H,1-2H3
ASAUWHWOUGMKDQ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C=C[S]1=O
C11H12OS
null
null
1,1-dimethyl-1H-2λ⁴-isothiochromen-2-one
null
null
null
InChI=1S/C25H34N4O3/c1-19(30)21-5-3-6-22(16-21)26-25(31)29-13-12-27(2)23(18-29)17-28-10-8-20(9-11-28)15-24-7-4-14-32-24/h3-7,14,16,20,23H,8-13,15,17-18H2,1-2H3,(H,26,31)
ASAVIKLNEAJLCL-UHFFFAOYSA-N
CN1CCN(CC1CN1CCC(CC2=CC=CO2)CC1)C(=O)NC1=CC(=CC=C1)C(C)=O
C25H34N4O3
null
null
N-(3-acetylphenyl)-3-({4-[(furan-2-yl)methyl]piperidin-1-yl}methyl)-4-methylpiperazine-1-carboxamide
null
null
null
InChI=1S/C50H29N5/c1-2-12-32-29(11-1)25-31-26-40-41(28-39(31)32)52-50(55-43-19-9-16-37-33-13-3-4-14-34(33)38-17-10-20-44(55)48(38)47(37)43)53-49(40)30-22-23-36-35-15-5-6-18-42(35)54(45(36)27-30)46-21-7-8-24-51-46/h1-24,26-28H,25H2
ASAVLOJDIPKNBF-UHFFFAOYSA-N
C1C2=CC=CC=C2C2=CC3=NC(=NC(C4=CC=C5C(=C4)N(C4=CC=CC=C54)C4=CC=CC=N4)=C3C=C12)N1C2=CC=CC3=C4C=CC=CC4=C4C=CC=C1C4=C23
C50H29N5
null
null
19-{4-[9-(pyridin-2-yl)-9H-carbazol-2-yl]-6H-indeno[2,1-g]quinazolin-2-yl}-19-azapentacyclo[14.2.1.0⁵,¹⁸.0⁶,¹¹.0¹²,¹⁷]nonadeca-1,3,5,7,9,11,13,15,17-nonaene
null
null
null
InChI=1S/C13H18Br2O2/c1-3-16-13(17-4-2)12(15)11(14)10-8-6-5-7-9-10/h5-9,11-13H,3-4H2,1-2H3
ASAXCNDKVIXSFG-UHFFFAOYSA-N
CCOC(C(C(C1=CC=CC=C1)Br)Br)OCC
C13H18Br2O2
CCOC(C(C(C1=CC=CC=C1)Br)Br)OCC
(1,2-dibromo-3,3-diethoxypropyl)benzene
(1,2-dibromo-3,3-diethoxypropyl)benzene
null
null
null
InChI=1S/C20H28N2O4/c23-19(17-5-9-21-10-6-17)25-13-15-1-2-16(4-3-15)14-26-20(24)18-7-11-22-12-8-18/h1-4,17-18,21-22H,5-14H2
ASAXXURPKCYOTH-UHFFFAOYSA-N
O=C(OCC1=CC=C(COC(=O)C2CCNCC2)C=C1)C1CCNCC1
C20H28N2O4
null
null
{4-[(piperidine-4-carbonyloxy)methyl]phenyl}methyl piperidine-4-carboxylate
null
null
null
InChI=1S/C24H23ClN4O4/c1-5-16-8-7-9-20(29-24(30)28(4)26-27-29)18(16)14-32-21-11-10-17(12-19(21)25)23-22(31-6-2)15(3)13-33-23/h5,7-13H,1,6,14H2,2-4H3
ASAZHWSIRSYUAJ-UHFFFAOYSA-N
CCOC1=C(OC=C1C)C1=CC(Cl)=C(OCC2=C(C=CC=C2C=C)N2N=NN(C)C2=O)C=C1
C24H23ClN4O4
null
null
1-(2-{[2-chloro-4-(3-ethoxy-4-methylfuran-2-yl)phenoxy]methyl}-3-ethenylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H32N4O5/c1-14-9-18(10-15(2)24-14)32-13-17-5-7-26(8-6-17)22(29)19-12-27(11-16-3-4-16)23(30)20(19)21(28)25-31/h9-10,16-17,19-20,31H,3-8,11-13H2,1-2H3,(H,25,28)/t19-,20-/m0/s1
ASBAJXHZKVIXAQ-PMACEKPBSA-N
CC1=CC(OCC2CCN(CC2)C(=O)[C@H]2CN(CC3CC3)C(=O)[C@@H]2C(=O)NO)=CC(C)=N1
C23H32N4O5
CC1=CC(OCC2CCN(CC2)C(=O)C2CN(CC3CC3)C(=O)C2C(=O)NO)=CC(C)=N1
null
(3R,4R)-1-(cyclopropylmethyl)-4-(4-{[(2,6-dimethylpyridin-4-yl)oxy]methyl}piperidine-1-carbonyl)-N-hydroxy-2-oxopyrrolidine-3-carboxamide
null
null
null
InChI=1S/C16H10F9N5OS/c1-2-32(30-7-26)9-4-3-5-27-12(9)31-11-6-10(28-8-29-11)13(17,18)14(19,20)15(21,22)16(23,24)25/h3-6,8H,2H2,1H3
ASBCACMTLSIEST-UHFFFAOYSA-N
CC[S](=NC#N)C1=C(OC2=NC=NC(=C2)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)N=CC=C1
C16H10F9N5OS
null
null
cyano[ethyl(2-{[6-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)pyrimidin-4-yl]oxy}pyridin-3-yl)-λ⁴-sulfanylidene]amine
null
null
null
InChI=1S/C17H14F5N5O/c1-2-27-16(13(28)9-5-6-23-11(7-9)14(18)19)25-15(26-27)10-3-4-12(24-8-10)17(20,21)22/h3-8,13-14,28H,2H2,1H3
ASBFKSAIDZOGFM-UHFFFAOYSA-N
CCN1N=C(N=C1C(O)C1=CC=NC(=C1)C(F)F)C1=CN=C(C=C1)C(F)(F)F
C17H14F5N5O
null
null
[2-(difluoromethyl)pyridin-4-yl]({1-ethyl-3-[6-(trifluoromethyl)pyridin-3-yl]-1H-1,2,4-triazol-5-yl})methanol
null
null
null
InChI=1S/C26H22N4.C14H22O2.Co.F6P/c1-3-9-22-15-28-25(13-20(22)7-1)18-30(17-24-11-5-6-12-27-24)19-26-14-21-8-2-4-10-23(21)16-29-26;1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9;;1-7(2,3,4,5)6/h1-16H,17-19H2;7-8,15-16H,1-6H3;;/q;;+3;-1/p-2
ASBFTPSETROHDR-UHFFFAOYSA-L
[F-][P+5]([F-])([F-])([F-])([F-])[F-].CC(C)(C)C1=CC(=C2[O-][Co+3]345([O-]C2=C1)[N]1=CC=CC=C1C[N]3(CC1=CC2=CC=CC=C2C=[N]41)CC1=CC2=CC=CC=C2C=[N]51)C(C)(C)C |c:18,23,25,36,38,50,52,t:10,12,21,32,34,41,46,48,55,(5.11,1.33,;6.65,1.33,;8.19,1.33,;5.88,2.67,;7.42,,;7.42,2.67,;5.88,,;10.13,5.78,;8.6,5.61,;9.5,4.37,;7.97,4.21,...
C40H42CoF6N4O2P
null
null
null
null
null
null
InChI=1S/C18H23N5O6S/c1-7-13-11(3)14(9-10-15(13)30(6,26)27)16(24)19-17-22(8-2)20-21-23(17)12(4)29-18(25)28-5/h7,9-10,12H,1,8H2,2-6H3
ASBJEWCZEOBBMA-UHFFFAOYSA-N
CCN1N=NN(C(C)OC(=O)OC)C1=NC(=O)C1=C(C)C(C=C)=C(C=C1)[S](C)(=O)=O
C18H23N5O6S
CCN1N=NN(C(C)OC(=O)OC)C1=NC(=O)C1=C(C)C(C=C)=C(C=C1)S(C)(=O)=O
null
1-{5-[(3-ethenyl-4-methanesulfonyl-2-methylbenzoyl)imino]-4-ethyl-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl}ethyl methyl carbonate
null
null
null
InChI=1S/C15H19FN6O6S2/c1-10-17-13(20-15(18-10)28-3)19-14(23)21-30(26,27)12-6-4-5-11(7-12)8-22(2)29(24,25)9-16/h4-7H,8-9H2,1-3H3,(H2,17,18,19,20,21,23)
ASBJZPQFZITHBN-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=CC(CN(C)[S](=O)(=O)CF)=CC=C2)=NC(C)=N1
C15H19FN6O6S2
null
null
3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-1-{3-[(N-methylfluoromethanesulfonamido)methyl]benzenesulfonyl}urea
null
null
null
InChI=1S/C30H27FN6O5S/c1-41-15-5-8-25(37-42-18-21-16-32-17-27(38)35-21)24-13-14-26-28(29(24)31)30(34-19-33-26)36-20-9-11-23(12-10-20)43(39,40)22-6-3-2-4-7-22/h2-4,6-7,9-14,19,21,32H,15-18H2,1H3,(H,35,38)(H,33,34,36)/b37-25+/t21-/m1/s1
ASBOZAVZAJRDLW-VAINGSSRSA-N
COCC#C\C(=N/OC[C@H]1CNCC(=O)N1)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC=C(C=C1)[S](=O)(=O)C1=CC=CC=C1
C30H27FN6O5S
null
null
(6R)-6-({[(E)-[1-(4-{[4-(benzenesulfonyl)phenyl]amino}-5-fluoroquinazolin-6-yl)-4-methoxybut-2-yn-1-ylidene]amino]oxy}methyl)piperazin-2-one
null
null
null
InChI=1S/C20H34O2/c1-19-9-7-16-15(18(19)17(22-3)8-10-19)5-4-13-12-14(21)6-11-20(13,16)2/h13-18,21H,4-12H2,1-3H3/t13-,14+,15+,16-,17+,18+,19+,20-/m1/s1
ASBQPZQLLXHYOI-XRCRNOGCSA-N
C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@H](CC2)OC)CC[C@H]4[C@]3(CC[C@@H](C4)O)C
C20H34O2
CC12CCC3C(C1C(CC2)OC)CCC4C3(CCC(C4)O)C
(3S,5R,8S,9R,10R,13S,14R,15S)-15-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
(3S,3aR,3bS,5aR,7S,9aR,9bR,11aS)-3-methoxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
null
{"us":2,"wo":1}
null
InChI=1S/C16H16ClNO/c1-12(9-13-5-3-2-4-6-13)18-11-14-7-8-15(17)10-16(14)19/h2-8,10-12,19H,9H2,1H3
ASBSTLZUVDJLHC-UHFFFAOYSA-N
CC(CC1=CC=CC=C1)N=CC1=C(O)C=C(Cl)C=C1
C16H16ClNO
CC(CC1=CC=CC=C1)N=CC1=C(O)C=C(Cl)C=C1
null
5-chloro-2-{[(1-phenylpropan-2-yl)imino]methyl}phenol
null
null
null
InChI=1S/C22H24N4/c1-15-18-10-11-22(2,3)14-20(18)26-21(24-15)19-9-6-8-17(25-19)13-16-7-4-5-12-23-16/h4-9,12H,10-11,13-14H2,1-3H3
ASBVTDNGPAUFEC-UHFFFAOYSA-N
CC1=C2CCC(C)(C)CC2=NC(=N1)C1=CC=CC(CC2=CC=CC=N2)=N1
C22H24N4
null
null
4,7,7-trimethyl-2-{6-[(pyridin-2-yl)methyl]pyridin-2-yl}-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C21H17NO3S/c1-4-19-15(2)26(23)21(22-16-10-12-17(24-3)13-11-16)20(19)14-25-18-8-6-5-7-9-18/h1,5-14,19H,2H2,3H3/b20-14?,22-21-
ASBYWKVTHFSRMS-XSQOOJBFSA-N
COC1=CC=C(C=C1)\N=C1\C(=COC2=CC=CC=C2)C(C#C)C(=C)[S]1=O
C21H17NO3S
null
null
(5Z)-3-ethynyl-5-[(4-methoxyphenyl)imino]-2-methylidene-4-(phenoxymethylidene)-1λ⁴-thiolan-1-one
null
null
null
InChI=1S/C21H37.C13H9O3.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21-19-16-17-20-21;14-9-10-5-7-12(8-6-10)16-13(15)11-3-1-2-4-11;/h16-17,19-20H,2-15,18H2,1H3;1-9H;/q2*-1;+2
ASBZPPQGPXDLDQ-UHFFFAOYSA-N
CCCCCCCCCCCCCCCC[C-]12[CH]3=[CH]4[Fe++]13135678[CH]9=[CH]1[CH]3=[CH]5[C-]69C(OC1=CC=C(C=O)C=C1)=O.[CH]27=[CH]48 |c:22,26,40,45,t:17,34,36,(,2.38,;1.33,1.61,;2.66,2.38,;4,1.61,;5.33,2.38,;6.66,1.61,;7.99,2.38,;9.33,1.61,;10.66,2.38,;11.99,1.61,;13.32,2.38,;14.65,1.61,;15.99,2.38,;17.32,1.61,;18.65,2.38,;19.98,1.61,;21.3...
C34H46FeO3
null
null
6'-[(4-formylphenoxy)carbonyl]-6-hexadecyl-1-ferra-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/C18H8F9N5OS/c19-15(20,17(23,24)25)16(21,22)18(26,27)34-9-2-3-11-10(6-9)13(33)32(8-29-11)12-7-31-5-1-4-28-14(31)30-12/h1-8H
ASCADFZJEDLZJB-UHFFFAOYSA-N
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)SC1=CC=C2N=CN(C3=CN4C=CC=NC4=N3)C(=O)C2=C1
C18H8F9N5OS
null
null
3-{imidazo[1,2-a]pyrimidin-2-yl}-6-[(1,1,2,2,3,3,4,4,4-nonafluorobutyl)sulfanyl]-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C19H19F3N4O4S/c1-11(2)4-5-29-17(27)14-7-13(24-26(14)3)9-28-8-12-6-15(31-10-12)16-23-18(30-25-16)19(20,21)22/h4,6-7,10H,5,8-9H2,1-3H3
ASCCRECCJALCRT-UHFFFAOYSA-N
CN1N=C(COCC2=CSC(=C2)C2=NOC(=N2)C(F)(F)F)C=C1C(=O)OCC=C(C)C
C19H19F3N4O4S
null
null
3-methylbut-2-en-1-yl 1-methyl-3-[({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]thiophen-3-yl}methoxy)methyl]-1H-pyrazole-5-carboxylate
null
null
null
InChI=1S/C31H36N8O2/c1-6-8-23-29-19(3)30(31(41)38-13-11-37(7-2)12-14-38)36(5)26(29)16-28(35-23)39-25-15-24(22-17-32-10-9-27(22)40)34-20(4)21(25)18-33-39/h9-10,15-18H,6-8,11-14H2,1-5H3,(H,32,40)
ASCDUCIXCNNMCJ-UHFFFAOYSA-N
CCCC1=C2C(=C(N(C2=CC(=N1)N3C4=CC(=NC(=C4C=N3)C)C5=CNC=CC5=O)C)C(=O)N6CCN(CC6)CC)C
C31H36N8O2
CCCC1=C2C(=C(N(C2=CC(=N1)N3C4=CC(=NC(=C4C=N3)C)C5=CNC=CC5=O)C)C(=O)N6CCN(CC6)CC)C
3-[1-[2-(4-ethylpiperazine-1-carbonyl)-1,3-dimethyl-4-propylpyrrolo[3,2-c]pyridin-6-yl]-4-methylpyrazolo[4,3-c]pyridin-6-yl]-1H-pyridin-4-one
3-{1-[2-(4-ethylpiperazine-1-carbonyl)-1,3-dimethyl-4-propyl-1H-pyrrolo[3,2-c]pyridin-6-yl]-4-methyl-1H-pyrazolo[4,3-c]pyridin-6-yl}pyridin-4-ol
null
null
null
InChI=1S/C19H9F6N5O/c20-18(21,22)12-3-1-2-10(6-12)17-28-15(29-31-17)9-30-14-5-4-11(7-26)16(19(23,24)25)13(14)8-27-30/h1-6,8H,9H2
ASCFQOLMZSVZES-UHFFFAOYSA-N
FC(F)(F)C1=CC=CC(=C1)C1=NC(CN2N=CC3=C(C(=CC=C23)C#N)C(F)(F)F)=NO1
C19H9F6N5O
FC(F)(F)C1=CC=CC(=C1)C1=NC(CN2N=CC3=C(C(=CC=C23)C#N)C(F)(F)F)=NO1
4-(trifluoromethyl)-1-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]indazole-5-carbonitrile
4-(trifluoromethyl)-1-({5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl}methyl)-1H-indazole-5-carbonitrile
{"intermediateNodes":["CHEMONTID:0002924"],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0000080","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Phenyl-1,2,4-oxad...
{"jp":2,"wo":2,"ep":2,"us":6}
null
InChI=1S/C21H22O5/c1-8-20(4,5)16-17-14(9-10-15(22)26-17)18(23)21(25-7,19(16)24-6)12-11-13(2)3/h1,9-10,12H,2-7H3
ASCFVCUFQKIJIU-UHFFFAOYSA-N
COC1=C(C2=C(C=CC(=O)O2)C(=O)C1(OC)C=C=C(C)C)C(C)(C)C#C
C21H22O5
null
null
6,7-dimethoxy-8-(2-methylbut-3-yn-2-yl)-6-(3-methylbuta-1,2-dien-1-yl)-5,6-dihydro-2H-chromene-2,5-dione
null
null
null
InChI=1S/C18H19ClFN3O3S/c1-4-25-16(24)14-10-26-22-17(27-14)18(2,3)23-9-12(19)15(21-23)11-7-5-6-8-13(11)20/h5-9,14H,4,10H2,1-3H3
ASCGJACGWGRSBF-UHFFFAOYSA-N
CCOC(=O)C1CON=C(S1)C(C)(C)N1C=C(Cl)C(=N1)C1=C(F)C=CC=C1
C18H19ClFN3O3S
null
null
ethyl 3-{2-[4-chloro-3-(2-fluorophenyl)-1H-pyrazol-1-yl]propan-2-yl}-5,6-dihydro-1,4,2-oxathiazine-5-carboxylate
null
null
null
InChI=1S/C24H25F3N2O5/c1-5-9-14-12-13-15-10-8-11-16(24(25,26)27)17(15)18(14)19-20(34-23(31)32-4)21(33-7-3)28-29(6-2)22(19)30/h8,10-13H,5-7,9H2,1-4H3
ASCHAIRBBXQKFL-UHFFFAOYSA-N
CCCC1=C(C2=C(OC(=O)OC)C(OCC)=NN(CC)C2=O)C2=C(C=CC=C2C(F)(F)F)C=C1
C24H25F3N2O5
null
null
3-ethoxy-1-ethyl-6-oxo-5-[2-propyl-8-(trifluoromethyl)naphthalen-1-yl]-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C25H22F3N3O/c26-25(27,28)22-16-30-23(31-22)17-29-15-18-11-13-21(14-12-18)32-24(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-14,16,24,29H,15,17H2,(H,30,31)
ASCKUUISDUSZJI-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(CNCC2=CC=C(OC(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)N1
C25H22F3N3O
FC(F)(F)C1=CN=C(CNCC2=CC=C(OC(C3=CC=CC=C3)C3=CC=CC=C3)C=C2)N1
1-(4-benzhydryloxyphenyl)-N-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]methanamine
{[4-(diphenylmethoxy)phenyl]methyl}({[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl})amine
null
{"ep":1,"us":2,"wo":1}
null
InChI=1S/C28H27F2NO5S2/c29-28(30)27(24-18-17-22-11-7-8-12-23(22)21-24)36-20-10-9-19-31(37(32,33)25-13-3-1-4-14-25)38(34,35)26-15-5-2-6-16-26/h1-8,11-18,21,27-28H,9-10,19-20H2
ASCLSFGDXJNCHQ-UHFFFAOYSA-N
FC(F)C(OCCCCN([S](=O)(=O)C1=CC=CC=C1)[S](=O)(=O)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
C28H27F2NO5S2
FC(F)C(OCCCCN(S(=O)(=O)C1=CC=CC=C1)S(=O)(=O)C1=CC=CC=C1)C1=CC2=C(C=CC=C2)C=C1
null
N-(benzenesulfonyl)-N-{4-[2,2-difluoro-1-(naphthalen-2-yl)ethoxy]butyl}benzenesulfonamide
null
null
null
InChI=1S/C24H28N2O3/c1-4-9-29-24-10-15-7-8-26-14-21-19(12-22(26)17(15)13-23(24)28-3)18-11-16(27-2)5-6-20(18)25-21/h5-6,10-11,13,22,25H,4,7-9,12,14H2,1-3H3
ASCOAXCJPGEUCZ-UHFFFAOYSA-N
CCCOC1=C(C=C2C3CC4=C(CN3CCC2=C1)NC5=C4C=C(C=C5)OC)OC
C24H28N2O3
CCCOC1=C(C=C2C3CC4=C(CN3CCC2=C1)NC5=C4C=C(C=C5)OC)OC
6,19-dimethoxy-18-propoxy-10,13-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-3(11),4(9),5,7,16,18,20-heptaene
6,19-dimethoxy-18-propoxy-10,13-diazapentacyclo[11.8.0.0³,¹¹.0⁴,⁹.0¹⁶,²¹]henicosa-3(11),4,6,8,16,18,20-heptaene
null
null
null
InChI=1S/C11H8F2O/c12-9-4-8-3-7(6-14)1-2-10(8)11(13)5-9/h1-5,14H,6H2
ASCOLBRPCBGBJV-UHFFFAOYSA-N
C1=CC2=C(C=C(C=C2C=C1CO)F)F
C11H8F2O
C1=CC2=C(C=C(C=C2C=C1CO)F)F
(5,7-difluoronaphthalen-2-yl)methanol
(5,7-difluoronaphthalen-2-yl)methanol
null
null
null
InChI=1S/C33H34FN9O/c1-43(2)12-11-37-24-14-21(13-23(34)17-24)30-32-29(7-10-38-30)39-33(40-32)31-27-16-20(3-4-28(27)41-42-31)22-15-26(19-36-18-22)44-25-5-8-35-9-6-25/h3-4,7,10,13-19,25,35,37H,5-6,8-9,11-12H2,1-2H3,(H,39,40)(H,41,42)
ASCRYJMYXQTBMV-UHFFFAOYSA-N
CN(C)CCNC1=CC(=CC(=C1)C2=NC=CC3=C2N=C(N3)C4=NNC5=C4C=C(C=C5)C6=CC(=CN=C6)OC7CCNCC7)F
C33H34FN9O
CN(C)CCNC1=CC(=CC(=C1)C2=NC=CC3=C2N=C(N3)C4=NNC5=C4C=C(C=C5)C6=CC(=CN=C6)OC7CCNCC7)F
N-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
N-[2-(dimethylamino)ethyl]-3-fluoro-5-(2-{5-[5-(piperidin-4-yloxy)pyridin-3-yl]-1H-indazol-3-yl}-1H-imidazo[4,5-c]pyridin-4-yl)aniline
null
{"wo":1}
null
InChI=1S/3Fe.7Na.4H4O7P2/c;;;;;;;;;;4*1-8(2,3)7-9(4,5)6/h;;;;;;;;;;4*(H2,1,2,3)(H2,4,5,6)
ASCVKVHPRPRBRH-UHFFFAOYSA-N
[Na].[Na].[Na].[Na].[Na].[Na].[Na].O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.O[P](O)(=O)O[P](O)(O)=O.[Fe].[Fe].[Fe]
Fe3H16Na7O28P8
null
null
tetrakis((phosphonooxy)phosphonic acid) triiron heptasodium
null
null
null
InChI=1S/C95H156N24O29/c1-17-51(14)77(93(145)104-53(16)79(131)116-67(43-120)91(143)115-66(95(147)148)37-50(12)13)118-83(135)58(27-30-72(99)124)108-88(140)63(39-73(100)125)113-82(134)57(26-29-71(98)123)109-90(142)68(44-121)117-87(139)62(35-48(8)9)112-89(141)64(40-76(128)129)114-86(138)61(34-47(6)7)111-85(137)60(33-46(4)...
ASCZODZZWQJXAB-FMIMPKKRSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=...
C95H156N24O29
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]acetamido}-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-4-carbamoylbutanamido]-4-methylpentanamido...
null
null
null
InChI=1S/C26H16F4Se2/c27-21-9-1-17(2-10-21)25(18-3-11-22(28)12-4-18)31-26(32-25,19-5-13-23(29)14-6-19)20-7-15-24(30)16-8-20/h1-16H
ASDCPUMPWNYEMY-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1([Se]C([Se]1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
C26H16F4Se2
null
null
tetrakis(4-fluorophenyl)-1,3-diselenetane
null
null
null
InChI=1S/C15H9ClFN3O3/c16-8-14-18-13-6-5-9(20(22)23)7-11(13)15(19(14)21)10-3-1-2-4-12(10)17/h1-7H,8H2
ASDFKYGZNFNFOJ-UHFFFAOYSA-N
FC1=C(C=CC=C1)C1=[N](=O)C(CCl)=NC2=C1C=C(C=C2)[N](=O)=O
C15H9ClFN3O3
C1=CC=C(C(=C1)C2=[N+](C(=NC3=C2C=C(C=C3)[N+](=O)[O-])CCl)[O-])F
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitro-3-oxidoquinazolin-3-ium
2-(chloromethyl)-4-(2-fluorophenyl)-6-nitro-3λ⁵-quinazolin-3-one
{"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0004612","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001508","CHEMONTID:0001026","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0003865","CHEMONTID:0001516","CHEMONTID:0001517","CHEMONTID:000027...
{"gb":1,"us":18}
null
InChI=1S/C53H73N11O14S/c1-5-30(2)44(52(76)63-41(27-34-28-54-29-56-34)51(75)58-36(18-20-42(65)66)46(70)57-31(3)53(77)78)64-48(72)38(22-24-79-4)60-47(71)37(19-21-43(67)68)59-49(73)39(25-32-13-8-6-9-14-32)62-50(74)40(26-33-15-10-7-11-16-33)61-45(69)35-17-12-23-55-35/h6-11,13-16,28-31,35-41,44,55H,5,12,17-27H2,1-4H3,(H,54,...
ASDGKBWGZAWKMK-NSFDAMOCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(O)=O
C53H73N11O14S
null
null
(4S)-4-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-4-carboxy-2-[(2S)-3-phenyl-2-[(2S)-3-phenyl-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]propanamido]butanamido]-4-(methylsulfanyl)butanamido]-3-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-{[(1S)-1-carboxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C26H21F3N8O4S/c1-2-42(39,40)24-22(37-23(38)20-10-18(41-26(27,28)29)12-34(20)13-25(37)6-7-25)33-21-9-16(5-8-35(21)24)19-4-3-17(11-31-19)36-15-30-14-32-36/h3-5,8-12,14-15H,2,6-7,13H2,1H3
ASDHHCXSNJGTEM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(C=CN12)C1=CC=C(C=N1)N1C=NC=N1)N1C(=O)C2=CC(OC(F)(F)F)=CN2CC11CC1
C26H21F3N8O4S
null
null
2'-[3-(ethanesulfonyl)-7-[5-(1H-1,2,4-triazol-1-yl)pyridin-2-yl]imidazo[1,2-a]pyridin-2-yl]-7'-(trifluoromethoxy)-2',4'-dihydro-1'H-spiro[cyclopropane-1,3'-pyrrolo[1,2-a]pyrazin]-1'-one
null
null
null
InChI=1S/C17H15N3O3/c1-11-3-4-12(17(21)22)7-16(11)23-14-5-6-18-15(8-14)13-9-19-20(2)10-13/h3-10H,1-2H3,(H,21,22)
ASDISSVUJHCSHX-UHFFFAOYSA-N
CN1C=C(C=N1)C1=CC(OC2=CC(=CC=C2C)C(O)=O)=CC=N1
C17H15N3O3
null
null
4-methyl-3-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}benzoic acid
null
null
null
InChI=1S/C20H21F3N4OS/c1-11-5-6-29-18(11)19(28)25-13(3)8-16-12(2)7-17(14(4)26-16)27-10-15(9-24-27)20(21,22)23/h5-7,9-10,13H,8H2,1-4H3,(H,25,28)
ASDLKDDPJVOYIB-UHFFFAOYSA-N
CC(CC1=NC(C)=C(C=C1C)N1C=C(C=N1)C(F)(F)F)NC(=O)C1=C(C)C=CS1
C20H21F3N4OS
null
null
N-(1-{3,6-dimethyl-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C19H26O2/c1-12(2)16-10-14-9-13(3)17(16)19(11-14,18(20)21)15-7-5-4-6-8-15/h4-8,12-14,16-17H,9-11H2,1-3H3,(H,20,21)
ASDWRSBKRAPPFE-UHFFFAOYSA-N
CC1CC2CC(C1C(C2)(C3=CC=CC=C3)C(=O)O)C(C)C
C19H26O2
CC1CC2CC(C1C(C2)(C3=CC=CC=C3)C(=O)O)C(C)C
6-methyl-2-phenyl-7-propan-2-ylbicyclo[2.2.2]octane-2-carboxylic acid
6-methyl-2-phenyl-7-(propan-2-yl)bicyclo[2.2.2]octane-2-carboxylic acid
null
null
null