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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/C26H28N2P.BrH/c1-2-3-17-27-18-19-28(22-27)24-12-10-11-23(20-24)21-29(25-13-6-4-7-14-25)26-15-8-5-9-16-26;/h4-16,18-20,22H,2-3,17,21H2,1H3;1H/q+1;/p-1
ADEQLUWFPWAEDC-UHFFFAOYSA-M
[Br-].CCCCN1C=C[N+](=C1)C1=CC=CC(CP(C2=CC=CC=C2)C2=CC=CC=C2)=C1
C26H28BrN2P
CCCC[N+]1=CN(C=C1)C2=CC=CC(=C2)CP(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
[3-(3-butylimidazol-3-ium-1-yl)phenyl]methyl-diphenylphosphane;bromide
3-butyl-1-{3-[(diphenylphosphanyl)methyl]phenyl}-3H-1λ⁵-imidazol-1-ylium bromide
null
null
null
InChI=1S/C23H27NO4/c1-13(25)6-8-23-17-12-19(28-3)18(27-2)11-14(17)7-9-24(23)22(26)20-15-4-5-16(10-15)21(20)23/h4-5,11-12,15-16,20-21H,6-10H2,1-3H3/t15-,16+,20-,21+,23-/m1/s1
ADFBGMBUUWCZOU-SLCPSLIKSA-N
[H][C@]12C[C@]([H])(C=C1)[C@@]1([H])[C@]2([H])C(=O)N2CCC3=CC(OC)=C(OC)C=C3[C@]12CCC(C)=O
C23H27NO4
[H]C12CC([H])(C=C1)C1([H])C2([H])C(=O)N2CCC3=CC(OC)=C(OC)C=C3C12CCC(C)=O
null
(1R,2S,3S,14R,15S)-6,7-dimethoxy-3-(3-oxobutyl)-12-azapentacyclo[13.2.1.0²,¹⁴.0³,¹².0⁴,⁹]octadeca-4,6,8,16-tetraen-13-one
null
null
null
InChI=1S/C119H204N59O35P/c1-61(91(191)159-56-85(183)157-54-83(181)155-52-81(179)154-53-82(180)156-55-84(182)158-57-86(184)163-65(25-9-37-144-110(123)124)93(193)160-58-87(185)164-78(108(208)209)51-90(189)190)162-103(203)75(48-62-20-4-2-5-21-62)175-101(201)73(33-17-45-152-118(139)140)174-104(204)76(50-89(187)188)176-105(...
ADFBHTJPZFJLAL-RXUPFCMASA-N
C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO[P](O)(O)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@...
C119H204N59O35P
CC(NC(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CC(O)=O)NC(=O)C(COP(O)(O)=O)NC(=O)CNC(=O)C1CCCN1C(=O)C(CC1=CC=CC=C1)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(CCCNC(N)=N)NC(=O)C(N)CCCNC(N)=N)C(=O)NCC(=O)NCC(=O)NCC(=O)NC...
null
(2S)-2-{2-[(2S)-2-[2-(2-{2-[2-(2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanami...
null
null
null
InChI=1S/C15H17ClN2O2S2/c1-9(2)15-17-14(8-21-15)10-3-6-12(16)13(7-10)18-22(19,20)11-4-5-11/h3,6-9,11,18H,4-5H2,1-2H3
ADFFQEAHSMLZPY-UHFFFAOYSA-N
CC(C)C1=NC(=CS1)C1=CC(N[S](=O)(=O)C2CC2)=C(Cl)C=C1
C15H17ClN2O2S2
CC(C)C1=NC(=CS1)C1=CC(NS(=O)(=O)C2CC2)=C(Cl)C=C1
null
N-{2-chloro-5-[2-(propan-2-yl)-1,3-thiazol-4-yl]phenyl}cyclopropanesulfonamide
null
null
null
InChI=1S/C18H17BrN2O/c1-18(2)14-9-11(22-3)5-4-10(14)8-13-12-6-7-15(19)20-17(12)21-16(13)18/h4-7,9H,8H2,1-3H3,(H,20,21)
ADFHMJMXHAWAJU-UHFFFAOYSA-N
COC1=CC=C2CC3=C(NC4=NC(Br)=CC=C34)C(C)(C)C2=C1
C18H17BrN2O
null
null
14-bromo-5-methoxy-2,2-dimethyl-15,17-diazatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1(10),3,5,7,11,13,15-heptaene
null
null
null
InChI=1S/C14H9F3N4O3S2/c1-26(22,23)10-2-11(12(18-6-10)8-3-21-25-7-8)24-13-19-4-9(5-20-13)14(15,16)17/h2-7H,1H3
ADFHYUNWIDMMNO-UHFFFAOYSA-N
C[S](=O)(=O)C1=CC(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)C1=CSN=C1
C14H9F3N4O3S2
CS(=O)(=O)C1=CC(OC2=NC=C(C=N2)C(F)(F)F)=C(N=C1)C1=CSN=C1
null
2-{[5-methanesulfonyl-2-(1,2-thiazol-4-yl)pyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C13H15BrO3/c1-13(2)16-7-8-6-15-11-4-3-9(14)5-10(11)12(8)17-13/h3-5,8,12H,6-7H2,1-2H3/t8-,12+/m0/s1
ADFKGEUNHAGYKI-QPUJVOFHSA-N
[H][C@@]12COC3=CC=C(Br)C=C3[C@]1([H])OC(C)(C)OC2
C13H15BrO3
null
null
(2R,7S)-13-bromo-4,4-dimethyl-3,5,9-trioxatricyclo[8.4.0.0²,⁷]tetradeca-1(14),10,12-triene
null
null
null
InChI=1S/C21H21N7O4S/c1-12-8-9-15(23-13(2)29)19(22-12)16-11-33-20(24-16)32-10-14-17(6-5-7-18(14)31-4)28-21(30)27(3)25-26-28/h5-9,11H,10H2,1-4H3,(H,23,29)
ADFMIJFWWOIUCH-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CS1)C1=C(NC(C)=O)C=CC(C)=N1
C21H21N7O4S
null
null
N-[2-(2-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-6-methylpyridin-3-yl]acetamide
null
null
null
InChI=1S/C23H22FIN4O3S/c1-4-14-11-15(22-21(31-5-2)18(25)13-33-22)9-10-20(14)32-12-16-17(24)7-6-8-19(16)29-23(30)28(3)26-27-29/h6-11,13H,4-5,12H2,1-3H3
ADFOUXYDSLSZTB-UHFFFAOYSA-N
CCOC1=C(SC=C1I)C1=CC(CC)=C(OCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1
C23H22FIN4O3S
null
null
1-(2-{[4-(3-ethoxy-4-iodothiophen-2-yl)-2-ethylphenoxy]methyl}-3-fluorophenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H23N3O2/c1-15(2)11-8-12-16(3,4)19(15)21-14(20)18-17-13-9-6-5-7-10-13/h5-7,9-10H,8,11-12H2,1-4H3
ADFQWMXAQPOLSC-UHFFFAOYSA-N
CC1(C)CCCC(C)(C)N1OC(=O)N=NC1=CC=CC=C1
C16H23N3O2
CC1(CCCC(N1OC(=O)N=NC2=CC=CC=C2)(C)C)C
(2,2,6,6-tetramethylpiperidin-1-yl) N-phenyliminocarbamate
N-(phenylimino)-1-[(2,2,6,6-tetramethylpiperidin-1-yl)oxy]formamide
{"alternativeParents":["CHEMONTID:0002279","CHEMONTID:0000410","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000195","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic compounds","substitu...
null
null
InChI=1S/C14H15N.C10H5F2NO4.Na/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;11-5-2-1-4(3-13)8(12)6(5)7(9(14)15)10(16)17;/h1-10,15H,11-12H2;1-2,7H,(H,14,15)(H,16,17);
ADFREWMTQWPGBT-UHFFFAOYSA-N
[Na].C(NCC1=CC=CC=C1)C1=CC=CC=C1.OC(=O)C(C(O)=O)C1=C(F)C(=CC=C1F)C#N
C24H20F2N2NaO4
null
null
2-(3-cyano-2,6-difluorophenyl)propanedioic acid dibenzylamine sodium
null
null
null
InChI=1S/C51H30N4OS/c1-3-12-31(13-4-1)49-52-50(32-14-5-2-6-15-32)54-51(53-49)35-22-25-38-45(30-35)56-44-20-11-19-43(48(38)44)55-41-18-9-7-16-36(41)39-28-33(23-26-42(39)55)34-24-27-47-40(29-34)37-17-8-10-21-46(37)57-47/h1-30H/i7D,8D,9D,10D,16D,17D,18D,21D,23D,24D,26D,27D,28D,29D
ADFSMERNCIPDIF-AMLZBBEESA-N
[2H]C1=C([2H])C([2H])=C2C(SC3=C([2H])C([2H])=C(C([2H])=C23)C2=C([2H])C([2H])=C3N(C4=C([2H])C([2H])=C([2H])C([2H])=C4C3=C2[2H])C2=C3C(OC4=CC(=CC=C34)C3=NC(=NC(=N3)C3=CC=CC=C3)C3=CC=CC=C3)=CC=C2)=C1[2H]
C51H30N4OS
null
null
9-[11-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-3-yl]-3-[(3,5,6,10,11,12,13-²H₇)-8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-4-yl](²H₇)-9H-carbazole
null
null
null
InChI=1S/C31H28ClF2N5O5/c32-21-6-5-18(27-20(21)12-25(34)44-27)15-43-30-22(33)13-35-28(38-30)17-3-1-16(2-4-17)11-26-36-23-7-8-24(31(40)41)37-29(23)39(26)14-19-9-10-42-19/h5-8,12-13,16-17,19H,1-4,9-11,14-15H2,(H,40,41)/t16-,17+,19-/m0/s1
ADFXYYRWFHKFQM-SCTDSRPQSA-N
OC(=O)C1=CC=C2N=C(C[C@H]3CC[C@H](CC3)C3=NC=C(F)C(OCC4=C5OC(F)=CC5=C(Cl)C=C4)=N3)N(C[C@@H]3CCO3)C2=N1
C31H28ClF2N5O5
null
null
3-{[(2S)-oxetan-2-yl]methyl}-2-{[(1s,4s)-4-{4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl}cyclohexyl]methyl}-3H-imidazo[4,5-b]pyridine-5-carboxylic acid
null
null
null
InChI=1S/C25H30N4O4/c1-16-10-12-18(13-11-16)24-26-15-19(23(32)22-20(30)8-5-9-21(22)31)25(33)29(24)14-6-7-17(2)27-28(3)4/h10-13,15,30H,5-9,14H2,1-4H3
ADFYGLJQMKKBQY-UHFFFAOYSA-N
CN(C)N=C(C)CCCN1C(=O)C(=CN=C1C1=CC=C(C)C=C1)C(=O)C1=C(O)CCCC1=O
C25H30N4O4
null
null
3-[4-(2,2-dimethylhydrazin-1-ylidene)pentyl]-5-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-2-(4-methylphenyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C24H23FN4O6/c1-33-16-10-14(9-15(26)12-16)19-20(35-22(28-19)24(32)34-2)21(30)27-18-6-5-13(11-17(18)25)23(31)29-7-3-4-8-29/h5-6,9-12H,3-4,7-8,26H2,1-2H3,(H,27,30)
ADFYODDBYDHZSP-UHFFFAOYSA-N
COC(=O)C1=NC(=C(O1)C(=O)NC1=C(F)C=C(C=C1)C(=O)N1CCCC1)C1=CC(OC)=CC(N)=C1
C24H23FN4O6
null
null
methyl 4-(3-amino-5-methoxyphenyl)-5-{[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]carbamoyl}-1,3-oxazole-2-carboxylate
null
null
null
InChI=1S/C23H36N2O6S/c1-16-10-11-20(21(24-16)30-18-8-5-7-17(15-18)12-14-26)32(28,29)25-13-6-9-19(25)22(27)31-23(2,3)4/h10-11,17-19,26H,5-9,12-15H2,1-4H3/t17?,18?,19-/m0/s1
ADGGIABLKLECFI-ACBHZAAOSA-N
CC1=NC(OC2CCCC(CCO)C2)=C(C=C1)[S](=O)(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
C23H36N2O6S
CC1=NC(OC2CCCC(CCO)C2)=C(C=C1)S(=O)(=O)N1CCCC1C(=O)OC(C)(C)C
null
tert-butyl (2S)-1-[(2-{[3-(2-hydroxyethyl)cyclohexyl]oxy}-6-methylpyridin-3-yl)sulfonyl]pyrrolidine-2-carboxylate
null
null
null
InChI=1S/C20H18FN5O2S/c1-26(14-4-2-13(21)3-5-14)15-6-7-16-17(10-15)29-20(25-16)11-18(27)24-12-19(28)23-9-8-22/h2-7,10H,9,11-12H2,1H3,(H,23,28)(H,24,27)
ADGJHQMMAQXYDI-UHFFFAOYSA-N
CN(C1=CC=C(F)C=C1)C1=CC=C2N=C(CC(=O)NCC(=O)NCC#N)SC2=C1
C20H18FN5O2S
CN(C1=CC=C(F)C=C1)C1=CC=C2N=C(CC(=O)NCC(=O)NCC#N)SC2=C1
N-[2-(cyanomethylamino)-2-oxoethyl]-2-[6-(4-fluoro-N-methylanilino)-1,3-benzothiazol-2-yl]acetamide
N-(cyanomethyl)-2-(2-{6-[(4-fluorophenyl)(methyl)amino]-1,3-benzothiazol-2-yl}acetamido)acetamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0002309","CHEMONTID:0003902","CHEMONTID:0000311","CHEMONTID:0000284","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0001...
{"ep":2,"us":3}
null
InChI=1S/C71H101N19O26/c1-8-31(3)55(68(112)85-48(23-54(100)101)65(109)82-43(18-36-14-16-39(95)17-15-36)62(106)79-33(5)58(102)81-47(22-53(98)99)66(110)87-50(29-93)71(115)116)89-67(111)45(20-38-25-74-30-77-38)80-52(97)26-76-61(105)49(28-92)86-64(108)46(21-51(73)96)83-63(107)44(19-37-24-75-42-13-11-10-12-40(37)42)84-70(11...
ADGMIIZVWNHUIY-JKCGCUCJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(O)=O
C71H101N19O26
null
null
(3S)-3-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]propanamido]-3-methylpentanamido]-3-hydroxybutanamido]-3-(1H-indol-3-yl)propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]acetamido}-3-(1H-imidazol-5-yl)propanamido]-3-methylpentanamido]-3-{[(1S...
null
null
null
InChI=1S/C19H18N8O6/c1-24-19(28)26(23-22-24)13-5-4-6-14(31-2)12(13)11-33-16-8-10-25(21-16)18-17(27(29)30)15(32-3)7-9-20-18/h4-10H,11H2,1-3H3
ADGNVMYNRFSVDP-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NN(C=C1)C1=C(C(OC)=CC=N1)[N](=O)=O
C19H18N8O6
null
null
1-[3-methoxy-2-({[1-(4-methoxy-3-nitropyridin-2-yl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H11BrF3N9O2S/c19-13-8-29(9-24-13)10-1-3-14-25-16(17(30(14)7-10)34(23,32)33)11-2-4-15(27-26-11)31-6-5-12(28-31)18(20,21)22/h1-9H,(H2,23,32,33)
ADGQAXDGWJOWDI-UHFFFAOYSA-N
N[S](=O)(=O)C1=C(N=C2C=CC(=CN12)N1C=NC(Br)=C1)C1=CC=C(N=N1)N1C=CC(=N1)C(F)(F)F
C18H11BrF3N9O2S
null
null
6-(4-bromo-1H-imidazol-1-yl)-2-{6-[3-(trifluoromethyl)-1H-pyrazol-1-yl]pyridazin-3-yl}imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C27H30N2O3/c1-7-11-20-13-14-21-17(5)15-19(9-3)16-22(21)24(20)25-26(32-18(6)30)23(12-8-2)28-29(10-4)27(25)31/h3,13-16H,7-8,10-12H2,1-2,4-6H3
ADGQTZIQLYSONS-UHFFFAOYSA-N
CCCC1=C(C2=C(C=C1)C(C)=CC(=C2)C#C)C1=C(OC(C)=O)C(CCC)=NN(CC)C1=O
C27H30N2O3
null
null
1-ethyl-5-(7-ethynyl-5-methyl-2-propylnaphthalen-1-yl)-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C26H22F2N2O6/c1-4-23(31)36-22(24(25(32)34-2)26(33)35-3)12-18(19-11-17(27)8-9-21(19)28)20(14-30)16-7-5-6-15(10-16)13-29/h5-11,18,20H,4,12H2,1-3H3/t18-,20+/m0/s1
ADGUKZVOVQJRMV-HOFUVJEBSA-N
CCC(=O)OC(C[C@H]([C@H](C#N)C1=CC(=CC=C1)C#N)C1=C(F)C=CC(F)=C1)=C(C(=O)OC)C(=O)OC
C26H22F2N2O6
null
null
1,3-dimethyl 2-[(3R,4S)-4-cyano-4-(3-cyanophenyl)-3-(2,5-difluorophenyl)-1-(propanoyloxy)butylidene]propanedioate
null
null
null
InChI=1S/C26H28N8O2/c1-5-18-22(13-27)29-33(6-2)25(18)21-12-16(3)24(14-28-21)36-15-20-19(17-10-11-17)8-7-9-23(20)34-26(35)32(4)30-31-34/h7-9,12,14,17H,5-6,10-11,15H2,1-4H3
ADGXJSVHRFGSJG-UHFFFAOYSA-N
CCN1N=C(C#N)C(CC)=C1C1=CC(C)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=N1
C26H28N8O2
null
null
5-(5-{[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-methylpyridin-2-yl)-1,4-diethyl-1H-pyrazole-3-carbonitrile
null
null
null
InChI=1S/C22H22IN3O5S/c1-2-3-13-26-22(28)20(21(27)25-18-12-8-7-11-17(18)23)19(14-24-26)31-32(29,30)15-16-9-5-4-6-10-16/h4-12,14H,2-3,13,15H2,1H3,(H,25,27)
ADGXXSLULWFSKV-UHFFFAOYSA-N
CCCCN1N=CC(O[S](=O)(=O)CC2=CC=CC=C2)=C(C(=O)NC2=C(I)C=CC=C2)C1=O
C22H22IN3O5S
null
null
1-butyl-5-[(2-iodophenyl)carbamoyl]-6-oxo-1,6-dihydropyridazin-4-yl phenylmethanesulfonate
null
null
null
InChI=1S/C11H9N3O2S/c1-2-9-12-7-5-6(3-4-8(7)15-9)10-13-14-11(17)16-10/h3-5H,2H2,1H3,(H,14,17)
ADHFIIPJVWPLHP-UHFFFAOYSA-N
CCC1=NC2=CC(=CC=C2O1)C1=NNC(=S)O1
C11H9N3O2S
null
null
5-(2-ethyl-1,3-benzoxazol-5-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione
null
null
null
InChI=1S/C18H15F2IN2O5S2/c1-4-23-15(24)12(13(14(21)22-23)28-18(25)27-3)11-10-8(26-2)6-5-7-9(10)29-16(11)30-17(19)20/h5-7,17H,4H2,1-3H3
ADHJPZBDLXQSDN-UHFFFAOYSA-N
CCN1N=C(I)C(OC(=O)OC)=C(C2=C(SC(F)F)SC3=CC=CC(OC)=C23)C1=O
C18H15F2IN2O5S2
CCN1N=C(I)C(OC(=O)OC)=C(C2=C(SC(F)F)SC3=CC=CC(OC)=C23)C1=O
null
5-{2-[(difluoromethyl)sulfanyl]-4-methoxy-1-benzothiophen-3-yl}-1-ethyl-3-iodo-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C17H20N6O7S.C13H7ClF3N5O/c1-23(2)15(25)11-6-5-10(18-9-24)7-12(11)31(27,28)22-17(26)21-16-19-13(29-3)8-14(20-16)30-4;14-7-4-18-13(19-5-7)23-10-3-1-2-8(15)11(10)22-6-9(12(16)17)20-21-22/h5-9H,1-4H3,(H,18,24)(H2,19,20,21,22,26);1-6,12H
ADHKNMOZUGXCQQ-UHFFFAOYSA-N
FC(F)C1=CN(N=N1)C1=C(OC2=NC=C(Cl)C=N2)C=CC=C1F.COC1=CC(OC)=NC(NC(=O)N[S](=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1
C30H27ClF3N11O8S
FC(F)C1=CN(N=N1)C1=C(OC2=NC=C(Cl)C=N2)C=CC=C1F.COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=C(C=CC(NC=O)=C2)C(=O)N(C)C)=N1
null
2-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-4-formamido-N,N-dimethylbenzamide; 5-chloro-2-{2-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]-3-fluorophenoxy}pyrimidine
null
null
null
InChI=1S/C27H27N7O3S/c28-27(29)20-5-3-4-19(14-20)26-23(24(37-33-26)16-34-13-12-31-17-34)15-32-21-10-8-18(9-11-21)22-6-1-2-7-25(22)38(30,35)36/h1-14,17,23-24,32H,15-16H2,(H3,28,29)(H2,30,35,36)
ADHMBCSWMXLXLH-UHFFFAOYSA-N
NC(=N)C1=CC=CC(=C1)C1=NOC(CN2C=CN=C2)C1CNC1=CC=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C27H27N7O3S
null
null
3-{5-[(1H-imidazol-1-yl)methyl]-4-[({2'-sulfamoyl-[1,1'-biphenyl]-4-yl}amino)methyl]-4,5-dihydro-1,2-oxazol-3-yl}benzene-1-carboximidamide
null
null
null
InChI=1S/C106H178N28O36/c1-52(2)49-58(109)85(151)126-71(51-80(148)149)96(162)122-67(34-42-78(144)145)93(159)130-81(54(5)6)98(164)123-59(25-18-22-46-107)87(153)119-64(31-39-75(138)139)90(156)118-63(29-37-73(111)136)92(158)132-83(56(9)10)100(166)134-106(13)45-21-17-15-14-16-20-44-105(12,133-97(163)61(27-24-48-115-104(113...
ADHNBVQKGBIVPP-SWYZJGMYSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@]1(C)CCCC=CCCC[C@](C)(NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC1=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)...
C106H178N28O36
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S,5S,8S,11S,20S)-20-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carboxypropanamido]-4-carboxybutanamido]-3-methylbutanamido]hexanamido]-4-carboxybutanamido]-4-carbamoylbutanamido]-3-methylbutanami...
null
null
null
InChI=1S/C26H21ClN2O2/c1-16-8-6-12-21-24(16)18-9-4-5-11-20(18)28(21)23-15-26(2,3)14-19(23)17-10-7-13-22(25(17)27)29(30)31/h4-15H,1-3H3
ADHPFLRHIXPDCX-UHFFFAOYSA-N
CC1=C2C(=CC=C1)N(C1=CC(C)(C)C=C1C1=C(Cl)C(=CC=C1)[N](=O)=O)C1=CC=CC=C21
C26H21ClN2O2
null
null
9-[5-(2-chloro-3-nitrophenyl)-3,3-dimethylcyclopenta-1,4-dien-1-yl]-4-methyl-9H-carbazole
null
null
null
InChI=1S/C14H12O5Si/c15-20(16,17)19-14-9-12-8-11(6-7-13(12)18-14)10-4-2-1-3-5-10/h1-9,15-17H
ADICLEPVKUKIBF-UHFFFAOYSA-N
O[Si](O)(O)OC1=CC2=CC(=CC=C2O1)C1=CC=CC=C1
C14H12O5Si
null
null
[(5-phenyl-1-benzofuran-2-yl)oxy]silanetriol
null
null
null
InChI=1S/C24H18Cl2F3N5O2/c1-14(35)34(32-22(36)15-5-3-2-4-6-15)21-9-16(7-8-30-21)20-13-23(33-31-20,24(27,28)29)17-10-18(25)12-19(26)11-17/h2-12,33H,13H2,1H3,(H,32,36)
ADIDMGULEVKBTI-UHFFFAOYSA-N
CC(=O)N(NC(=O)C1=CC=CC=C1)C1=CC(=CC=N1)C1=NNC(C1)(C1=CC(Cl)=CC(Cl)=C1)C(F)(F)F
C24H18Cl2F3N5O2
null
null
N'-benzoyl-N-{4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazol-3-yl]pyridin-2-yl}acetohydrazide
null
null
null
InChI=1S/C13H5BrClF3N4OS/c14-9-3-7(22-24-9)11-8(1-2-10(15)21-11)23-12-19-4-6(5-20-12)13(16,17)18/h1-5H
ADIDYJHOBAQWKW-UHFFFAOYSA-N
FC(F)(F)C1=CN=C(OC2=C(N=C(Cl)C=C2)C2=NSC(Br)=C2)N=C1
C13H5BrClF3N4OS
null
null
2-{[2-(5-bromo-1,2-thiazol-3-yl)-6-chloropyridin-3-yl]oxy}-5-(trifluoromethyl)pyrimidine
null
null
null
InChI=1S/C22H22ClF4N5O/c1-11-4-7-17(32-18(21(26)27)8-16(29-32)20(24)25)19(23)14(11)10-31(13-5-6-13)22(33)15-9-30(3)28-12(15)2/h4,7-9,13,20-21H,5-6,10H2,1-3H3
ADIJVONBABCZLI-UHFFFAOYSA-N
CN1C=C(C(=O)N(CC2=C(C)C=CC(N3N=C(C=C3C(F)F)C(F)F)=C2Cl)C2CC2)C(C)=N1
C22H22ClF4N5O
null
null
N-({3-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-2-chloro-6-methylphenyl}methyl)-N-cyclopropyl-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C35H58N14O13/c1-15(2)9-20(30(57)44-19(5-4-8-42-35(39)40)29(56)48-23(12-25(38)52)33(60)49-27(16(3)50)34(61)62)46-31(58)21(10-17-13-41-14-43-17)47-32(59)22(11-24(37)51)45-28(55)18(36)6-7-26(53)54/h13-16,18-23,27,50H,4-12,36H2,1-3H3,(H2,37,51)(H2,38,52)(H,41,43)(H,44,57)(H,45,55)(H,46,58)(H,47,59)(H,48,56)(H,49,6...
ADIKDPSUWSBTDR-HKZRVIEUSA-N
CC(C)C[C@H](NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C35H58N14O13
CC(C)CC(NC(=O)C(CC1=CN=CN1)NC(=O)C(CC(N)=O)NC(=O)C(N)CCC(O)=O)C(=O)NC(CCCNC(N)=N)C(=O)NC(CC(N)=O)C(=O)NC(C(C)O)C(O)=O
null
(4S)-4-amino-4-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carbamoyl-1-{[(1S,2R)-1-carboxy-2-hydroxypropyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-carbamoylethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C17H26N2O3S2/c1-4-5-7-14-18-12-13(16(21)22-3)15(20)19(14)9-8-17(2)23-10-6-11-24-17/h12H,4-11H2,1-3H3
ADIVXUVUVDLPDS-UHFFFAOYSA-N
CCCCC1=NC=C(C(=O)OC)C(=O)N1CCC1(C)SCCCS1
C17H26N2O3S2
null
null
methyl 2-butyl-1-[2-(2-methyl-1,3-dithian-2-yl)ethyl]-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C16H14Cl3NO/c17-13-4-3-11(14(18)8-13)9-16(21,15(19)5-6-15)12-2-1-7-20-10-12/h1-4,7-8,10,21H,5-6,9H2
ADIXVJABICHWSJ-UHFFFAOYSA-N
C1CC1(C(CC2=C(C=C(C=C2)Cl)Cl)(C3=CN=CC=C3)O)Cl
C16H14Cl3NO
C1CC1(C(CC2=C(C=C(C=C2)Cl)Cl)(C3=CN=CC=C3)O)Cl
1-(1-chlorocyclopropyl)-2-(2,4-dichlorophenyl)-1-pyridin-3-ylethanol
1-(1-chlorocyclopropyl)-2-(2,4-dichlorophenyl)-1-(pyridin-3-yl)ethan-1-ol
null
{"de":1}
null
InChI=1S/2C11H8N.C10H14N2.ClH.Ir.H2O/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-7-5-6-8-3-2-4-9(11)10(8)12-7;;;/h2*1-6,8-9H;5-6,9H,2-4,11H2,1H3;1H;;1H2/q2*-1;;;+3;/p-1
ADIZZTIECVWCDH-UHFFFAOYSA-M
O.[Cl-].CC1=[N]2C3=C(CCCC3[NH2][Ir+3]2234[C-]5=CC=CC=C5C5=CC=CC=[N]25)C=C1.C1=CC=[C-]3C(=C1)C1=CC=CC=[N]41
C32H32ClIrN4O
null
null
null
null
null
null
InChI=1S/C13H8BrF3N2OS/c14-8-2-1-3-10(12(8)9(20)4-11(16)17)21-13-18-5-7(15)6-19-13/h1-3,5-6,11H,4H2
ADJAIKLWBFWQPT-UHFFFAOYSA-N
FC(F)CC(=O)C1=C(SC2=NC=C(F)C=N2)C=CC=C1Br
C13H8BrF3N2OS
null
null
1-{2-bromo-6-[(5-fluoropyrimidin-2-yl)sulfanyl]phenyl}-3,3-difluoropropan-1-one
null
null
null
InChI=1S/C54H30N4O/c1-2-15-31(16-3-1)49-52(56-51-36-20-7-5-18-33(36)32-17-4-6-19-35(32)50(51)55-49)38-21-8-10-26-41(38)57-42-27-13-23-34-37-24-12-25-40-46-39-22-9-11-30-45(39)59-54(46)58(53(37)40)44-29-14-28-43(57)48(44)47(34)42/h1-30H
ADJAVXRYEFEHCR-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1N1C3=C(C=CC=C23)C2=CC=CC3=C2C2=C(C=CC=C12)N3C1=C(C=CC=C1)C1=NC2=C3C=CC=CC3=C3C=CC=CC3=C2N=C1C1=CC=CC=C1
C54H30N4O
null
null
29-[2-(3-phenyl-1,4-diazatriphenylen-2-yl)phenyl]-3-oxa-1,29-diazaoctacyclo[13.12.1.1²⁰,²³.0²,¹⁰.0⁴,⁹.0¹¹,²⁸.0¹⁶,²¹.0²²,²⁷]nonacosa-2(10),4,6,8,11,13,15(28),16,18,20,22,24,26-tridecaene
null
null
null
InChI=1S/C16H16N2O2S.C2H2O4/c17-11-9-13-5-4-8-16-15(13)10-12-18(16)21(19,20)14-6-2-1-3-7-14;3-1(4)2(5)6/h1-8,10,12H,9,11,17H2;(H,3,4)(H,5,6)
ADJCZICFUPEATP-UHFFFAOYSA-N
OC(=O)C(O)=O.NCCC1=C2C=CN(C2=CC=C1)[S](=O)(=O)C1=CC=CC=C1
C18H18N2O6S
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C=CC=C32)CCN.C(=O)(C(=O)O)O
2-[1-(benzenesulfonyl)indol-4-yl]ethanamine;oxalic acid
2-[1-(benzenesulfonyl)-1H-indol-4-yl]ethan-1-amine; oxalic acid
{"alternativeparents":["CHEMONTID:0000186","CHEMONTID:0002497","CHEMONTID:0004233","CHEMONTID:0004253","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0000346","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:0001831","CHEMONTID:0004150","CHEMONTID:000046...
{"us":1}
null
InChI=1S/C17H20N2O4.ClH/c1-6-23-17(22)15-9(3)13(19-11(15)5)7-12-8(2)14(16(20)21)10(4)18-12;/h7,19H,6H2,1-5H3,(H,20,21);1H
ADJFHJNAFXWBQZ-UHFFFAOYSA-N
Cl.CCOC(=O)C1=C(C)NC(C=C2N=C(C)C(C(O)=O)=C2C)=C1C
C17H21ClN2O4
null
null
2-{[4-(ethoxycarbonyl)-3,5-dimethyl-1H-pyrrol-2-yl]methylidene}-3,5-dimethyl-2H-pyrrole-4-carboxylic acid hydrochloride
null
null
null
InChI=1S/C30H44O10/c1-30(2)39-26(19-34-16-23-12-8-6-9-13-23)28(36-17-24-14-10-7-11-15-24)29(40-30)27(38-22-33-5)25(37-21-32-4)18-35-20-31-3/h6-15,25-29H,16-22H2,1-5H3/t25-,26-,27+,28-,29+/m1/s1
ADJGNZBBZDIESB-RQKPWJHBSA-N
[H][C@]1(OC(C)(C)O[C@H](COCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)[C@@H](OCOC)[C@@H](COCOC)OCOC
C30H44O10
[H]C1(OC(C)(C)OC(COCC2=CC=CC=C2)C1OCC1=CC=CC=C1)C(OCOC)C(COCOC)OCOC
null
(4R,5R,6R)-5-(benzyloxy)-4-[(benzyloxy)methyl]-6-[(5S,6R)-6-(methoxymethoxy)-2,4,8,10-tetraoxaundecan-5-yl]-2,2-dimethyl-1,3-dioxane
null
null
null
InChI=1S/C17H6F11N3O4S/c18-9-6(11(32)29-13-31-30-12(35-13)8-2-1-5-34-8)3-4-7(14(19,20)21)10(9)36(33)15(22,16(23,24)25)17(26,27)28/h1-5H,(H,29,31,32)
ADJGTFFHEWJMFR-UHFFFAOYSA-N
FC1=C(C=CC(=C1[S](=O)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)C(=O)NC1=NN=C(O1)C1=CC=CO1
C17H6F11N3O4S
null
null
2-fluoro-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]-3-(1,1,1,2,3,3,3-heptafluoropropane-2-sulfinyl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C29H35NO6/c1-5-9-10-20(6-2)19-35-23-15-16-25-26(18-23)36-27(30-25)22-13-11-21(12-14-22)17-24(28(31)33-7-3)29(32)34-8-4/h11-18,20H,5-10,19H2,1-4H3
ADJJGLXJGBSVTG-UHFFFAOYSA-N
CCCCC(CC)COC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)C=C(C(=O)OCC)C(=O)OCC
C29H35NO6
CCCCC(CC)COC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)C=C(C(=O)OCC)C(=O)OCC
diethyl 2-[[4-[6-(2-ethylhexoxy)-1,3-benzoxazol-2-yl]phenyl]methylidene]propanedioate
1,3-diethyl 2-[(4-{6-[(2-ethylhexyl)oxy]-1,3-benzoxazol-2-yl}phenyl)methylidene]propanedioate
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0000302","CHEMONTID:0002341","CHEMONTID:0000324","CHEMONTID:0000128","CHEMONTID:0000346","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000183...
{"cn":1,"ep":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C20H22O5/c1-10(2)13-5-6-20(9-21)17-14(13)7-11(3)18(23)15(8-12(4)22)16(17)19(24)25-20/h7,9,13-14,17H,1,5-6,8H2,2-4H3/t13-,14-,17-,20+/m0/s1
ADJLWDJBXISBLR-FGTCXIJOSA-N
[H][C@@]12C3=C(CC(C)=O)C(=O)C(C)=C[C@@]1([H])[C@@H](CC[C@@]2(OC3=O)C=O)C(C)=C
C20H22O5
null
null
(4S,7R,8S,13S)-10-methyl-2,11-dioxo-12-(2-oxopropyl)-7-(prop-1-en-2-yl)-3-oxatricyclo[6.4.1.0⁴,¹³]trideca-1(12),9-diene-4-carbaldehyde
null
null
null
InChI=1S/C17H12FN3O4/c1-3-17(15(23)19-16(24)20-17)7-21-6-10-5-9-4-8(2)25-13(9)12(18)11(10)14(21)22/h1,4-5H,6-7H2,2H3,(H2,19,20,23,24)
ADJNOEPOLIMCSC-UHFFFAOYSA-N
CC1=CC2=C(O1)C(F)=C1C(=O)N(CC3(NC(=O)NC3=O)C#C)CC1=C2
C17H12FN3O4
CC1=CC2=CC3=C(C(=C2O1)F)C(=O)N(C3)CC4(C(=O)NC(=O)N4)C#C
5-ethynyl-5-[(8-fluoro-2-methyl-7-oxo-5H-furo[2,3-f]isoindol-6-yl)methyl]imidazolidine-2,4-dione
5-ethynyl-5-({8-fluoro-2-methyl-7-oxo-5H,6H,7H-furo[2,3-f]isoindol-6-yl}methyl)imidazolidine-2,4-dione
null
{"us":2}
null
InChI=1S/C9H7F3N2O7S/c10-9(11,12)5-22(19,20)21-4-6-7(13(15)16)2-1-3-8(6)14(17)18/h1-3H,4-5H2
ADJUYUPHUNHJMV-UHFFFAOYSA-N
FC(F)(F)C[S](=O)(=O)OCC1=C(C=CC=C1[N](=O)=O)[N](=O)=O
C9H7F3N2O7S
null
null
(2,6-dinitrophenyl)methyl 2,2,2-trifluoroethane-1-sulfonate
null
null
null
InChI=1S/C11H6N2O2S/c12-5-9-6-13-10(16-9)7-1-3-8(4-2-7)11(14)15/h1-4,6H,(H,14,15)
ADJYBSYELBALQB-UHFFFAOYSA-N
OC(=O)C1=CC=C(C=C1)C1=NC=C(S1)C#N
C11H6N2O2S
null
null
4-(5-cyano-1,3-thiazol-2-yl)benzoic acid
null
null
null
InChI=1S/C12H22O5/c13-7-10-12(15)9(14)6-11(17-10)16-8-4-2-1-3-5-8/h8-15H,1-7H2/t9-,10-,11+,12+/m1/s1
ADKDGHRVIQAIDR-WYUUTHIRSA-N
OC[C@H]1O[C@@H](C[C@@H](O)[C@@H]1O)OC1CCCCC1
C12H22O5
OCC1OC(CC(O)C1O)OC1CCCCC1
(2R,3S,4R,6S)-6-cyclohexyloxy-2-(hydroxymethyl)oxane-3,4-diol
(2R,3S,4R,6S)-6-(cyclohexyloxy)-2-(hydroxymethyl)oxane-3,4-diol
{"alternativeParents":["CHEMONTID:0001498","CHEMONTID:0002012","CHEMONTID:0001661","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0000286","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002207","intermediateNodes":["CHEMONTID:0002105"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic heteromonocyclic ...
null
null
InChI=1S/C17H20N4O2S/c1-11-8-18-12(2)19-15(11)7-16(23)21-5-3-13(4-6-21)17-20-14(9-22)10-24-17/h8-10,13H,3-7H2,1-2H3
ADKDTAVXYPCZNA-UHFFFAOYSA-N
CC1=CN=C(C)N=C1CC(=O)N1CCC(CC1)C1=NC(C=O)=CS1
C17H20N4O2S
null
null
2-{1-[2-(2,5-dimethylpyrimidin-4-yl)acetyl]piperidin-4-yl}-1,3-thiazole-4-carbaldehyde
null
null
null
InChI=1S/C22H26Cl2N2O3/c1-7-14-8-13(2)17(26-11-15(23)10-25-26)9-16(14)18-19(24)21(3,4)29-22(5,12-28-6)20(18)27/h8-11H,7,12H2,1-6H3
ADKIGXIIJQATIU-UHFFFAOYSA-N
CCC1=C(C=C(N2C=C(Cl)C=N2)C(C)=C1)C1=C(Cl)C(C)(C)OC(C)(COC)C1=O
C22H26Cl2N2O3
null
null
5-chloro-4-[5-(4-chloro-1H-pyrazol-1-yl)-2-ethyl-4-methylphenyl]-2-(methoxymethyl)-2,6,6-trimethyl-3,6-dihydro-2H-pyran-3-one
null
null
null
InChI=1S/C21H23ClN2O4S/c1-6-14-18(28-21(26)27-8-3)17(20(25)24(7-2)23-14)16-13-9-11(4)12(5)10-15(13)29-19(16)22/h9-10H,6-8H2,1-5H3
ADKJDNGSANQCCP-UHFFFAOYSA-N
CCOC(=O)OC1=C(C2=C(Cl)SC3=CC(C)=C(C)C=C23)C(=O)N(CC)N=C1CC
C21H23ClN2O4S
null
null
5-(2-chloro-5,6-dimethyl-1-benzothiophen-3-yl)-1,3-diethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C16H12F4N2O3S/c1-2-26-13-12-9(7-24-14(13)23)10(17)3-4-11(12)25-15-21-5-8(6-22-15)16(18,19)20/h3-6,13H,2,7H2,1H3
ADKJENDDVGMHDQ-UHFFFAOYSA-N
CCSC1C(=O)OCC2=C(F)C=CC(OC3=NC=C(C=N3)C(F)(F)F)=C12
C16H12F4N2O3S
null
null
4-(ethylsulfanyl)-8-fluoro-5-{[5-(trifluoromethyl)pyrimidin-2-yl]oxy}-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C9H13NO.2C2H4O2.Cu/c1-10(2)7-8-5-3-4-6-9(8)11;2*1-2(3)4;/h3-6,11H,7H2,1-2H3;2*1H3,(H,3,4);/q;;;+2/p-2
ADKJXYSKTGZJIN-UHFFFAOYSA-L
CC(=O)[O-].CC(=O)[O-].CN(C)CC1=CC=CC=C1O.[Cu+2]
C13H19CuNO5
CC(=O)[O-].CC(=O)[O-].CN(C)CC1=CC=CC=C1O.[Cu+2]
copper;2-[(dimethylamino)methyl]phenol;diacetate
2,2-bis(acetyloxido)-3,3-dimethyl-1H,2H,3H,4H-1λ³,3λ⁵-benzo[e]1λ³-oxa-3λ⁵-aza-2-cupracyclohexane-2,2-bis(ylium)-3-yl
null
null
null
InChI=1S/C22H24N2O3S/c25-17-6-8-18(9-7-17)28-15-21(26)23-10-12-24(13-11-23)22(27)20-14-19(20)16-4-2-1-3-5-16/h1-9,19-20,25H,10-15H2/t19-,20+/m0/s1
ADKLYYBHOFQXAV-MYKRFBFLSA-N
OC1=CC=C(SCC(=O)N2CCN(CC2)C(=O)[C@@H]2C[C@H]2C2=CC=CC=C2)C=C1
C22H24N2O3S
null
null
2-[(4-hydroxyphenyl)sulfanyl]-1-{4-[(1R,2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl}ethan-1-one
null
null
null
InChI=1S/C24H31N3O6S/c1-5-11-22(18-13-10-14-20(16-18)34(29,30)31-4)26-33-17-19-12-8-9-15-21(19)23(27-32-7-3)24(28)25-6-2/h8-10,12-16H,5-7,11,17H2,1-4H3,(H,25,28)/b26-22+,27-23+
ADKNQQKCRXBUMN-GEECTANVSA-N
CCC\C(=N/OCC1=C(C=CC=C1)C(=N/OCC)\C(=O)NCC)C1=CC(=CC=C1)[S](=O)(=O)OC
C24H31N3O6S
null
null
methyl 3-[(1E)-1-[({2-[(1E)-(ethoxyimino)(ethylcarbamoyl)methyl]phenyl}methoxy)imino]butyl]benzene-1-sulfonate
null
null
null
InChI=1S/C43H65Cl2N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-41(49)48-40-35-37(27-25-36(40)26-28-42(48)50)51-34-20-19-29-46-30-32-47(33-31-46)39-23-21-22-38(44)43(39)45/h21-23,25,27,35H,2-20,24,26,28-34H2,1H3
ADKOQKAXLLEUKX-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCCCCC(=O)N1C(=O)CCC2=CC=C(OCCCCN3CCN(CC3)C3=C(Cl)C(Cl)=CC=C3)C=C12
C43H65Cl2N3O3
null
null
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1-icosanoyl-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C8H9.Al.2BrH/c1-2-8-6-4-3-5-7-8;;;/h3-7H,1-2H2;;2*1H/q;+2;;/p-2
ADKSTSXVEOIUNY-UHFFFAOYSA-L
C1=CC=C(C=C1)CC[Al+2].[Br-].[Br-]
C8H9AlBr2
C1=CC=C(C=C1)CC[Al+2].[Br-].[Br-]
2-phenylethylaluminum(2+);dibromide
dibromo(2-phenylethyl)alumane
null
null
null
InChI=1S/C25H26N2O2S/c1-15-5-9-21(20-10-8-19(28-3)13-16(20)2)22-23(15)27(25(26-22)29-4)24(17-6-7-17)18-11-12-30-14-18/h5,8-14,17,24H,6-7H2,1-4H3
ADKWMFFWLZJXHG-UHFFFAOYSA-N
COC1=NC2=C(C=CC(C)=C2N1C(C1CC1)C1=CSC=C1)C1=C(C)C=C(OC)C=C1
C25H26N2O2S
null
null
1-[cyclopropyl(thiophen-3-yl)methyl]-2-methoxy-4-(4-methoxy-2-methylphenyl)-7-methyl-1H-1,3-benzodiazole
null
null
null
InChI=1S/C24H26N2O4/c1-2-28-24(27)13-8-19-14-15-26(25-19)20-9-11-21(12-10-20)30-23-5-3-4-22(16-23)29-17-18-6-7-18/h3-5,9-12,14-16,18H,2,6-8,13,17H2,1H3
ADKXYTWIFKMMBO-UHFFFAOYSA-N
CCOC(=O)CCC1=NN(C=C1)C2=CC=C(C=C2)OC3=CC=CC(=C3)OCC4CC4
C24H26N2O4
CCOC(=O)CCC1=NN(C=C1)C2=CC=C(C=C2)OC3=CC=CC(=C3)OCC4CC4
ethyl 3-[1-[4-[3-(cyclopropylmethoxy)phenoxy]phenyl]pyrazol-3-yl]propanoate
ethyl 3-(1-{4-[3-(cyclopropylmethoxy)phenoxy]phenyl}-1H-pyrazol-3-yl)propanoate
null
{"wo":1}
null
InChI=1S/C19H15ClF6N2O4S/c20-15-7-5-14(6-8-15)17(28-27-16(29)11-18(21,22)23)13-3-1-12(2-4-13)9-10-33(30,31)32-19(24,25)26/h1-8H,9-11H2,(H,27,29)
ADLKFAQKJPCEPN-UHFFFAOYSA-N
FC(F)(F)CC(=O)NN=C(C1=CC=C(Cl)C=C1)C1=CC=C(CC[S](=O)(=O)OC(F)(F)F)C=C1
C19H15ClF6N2O4S
null
null
trifluoromethyl 2-{4-[(4-chlorophenyl)[(3,3,3-trifluoropropanamido)imino]methyl]phenyl}ethane-1-sulfonate
null
null
null
InChI=1S/C23H17ClF2N2O2/c24-20-11-16(8-9-21(20)25)19(13-27)18(17-7-4-10-28-23(17)26)12-22(29)30-14-15-5-2-1-3-6-15/h1-11,18-19H,12,14H2/t18-,19-/m0/s1
ADLKMHKBXHOOIU-OALUTQOASA-N
FC1=C(Cl)C=C(C=C1)[C@H](C#N)[C@@H](CC(=O)OCC1=CC=CC=C1)C1=C(F)N=CC=C1
C23H17ClF2N2O2
null
null
benzyl (3R,4R)-4-(3-chloro-4-fluorophenyl)-4-cyano-3-(2-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H21NO6/c1-22-13-6-4-11(8-15(13)23-2)17(19(21)24-3)18(20)12-5-7-14-16(9-12)26-10-25-14/h4-9,17-18H,10,20H2,1-3H3/t17-,18-/m0/s1
ADLMYMKGMZHCKD-ROUUACIJSA-N
COC(=O)[C@H]([C@@H](N)C1=CC=C2OCOC2=C1)C1=CC(OC)=C(OC)C=C1
C19H21NO6
COC(=O)C(C(N)C1=CC=C2OCOC2=C1)C1=CC(OC)=C(OC)C=C1
null
methyl (2S,3R)-3-amino-3-(2H-1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)propanoate
null
null
null
InChI=1S/C46H50N4O10/c1-6-30(3)38-42(53)49-41(44(55)47-26-37(51)58-28-32-19-13-9-14-20-32)46(4,7-2)60-36-25-34(23-24-35(36)57-27-31-17-11-8-12-18-31)40(52)39(43(54)48-38)50(5)45(56)59-29-33-21-15-10-16-22-33/h2,8-25,30,38-41,52H,6,26-29H2,1,3-5H3,(H,47,55)(H,48,54)(H,49,53)/t30-,38-,39-,40+,41+,46+/m0/s1
ADLPPRPSHZKZKA-AHIFMKAZSA-N
[H][C@]1(NC(=O)[C@H]([C@H](O)C2=CC=C(OCC3=CC=CC=C3)C(O[C@](C)(C#C)[C@H](NC1=O)C(=O)NCC(=O)OCC1=CC=CC=C1)=C2)N(C)C(=O)OCC1=CC=CC=C1)[C@@H](C)CC
C46H50N4O10
null
null
benzyl 2-{[(3R,4S,7S,10S,11R)-15-(benzyloxy)-10-{[(benzyloxy)carbonyl](methyl)amino}-7-[(2S)-butan-2-yl]-3-ethynyl-11-hydroxy-3-methyl-6,9-dioxo-2-oxa-5,8-diazabicyclo[10.3.1]hexadeca-1(16),12,14-trien-4-yl]formamido}acetate
null
null
null
InChI=1S/C6H7N.CIN/c1-6-2-4-7-5-3-6;2-1-3/h2-5H,1H3;
ADLSXMJQWALOMU-UHFFFAOYSA-N
IC#N.CC1=CC=NC=C1
C7H7IN2
null
null
4-methylpyridine; carbononitridic iodide
null
null
null
InChI=1S/C31H40NO4P/c1-3-31(4-2)21-35-37(34,36-22-31)20-23-10-16-29(17-11-23)32-30(33)27-15-13-25-12-14-26(18-28(25)19-27)24-8-6-5-7-9-24/h10-12,14,16-19,24H,3-9,13,15,20-22H2,1-2H3,(H,32,33)
ADLWENUVLCDGKI-UHFFFAOYSA-N
CCC1(CC)CO[P](=O)(CC2=CC=C(NC(=O)C3=CC4=CC(=CC=C4CC3)C3CCCCC3)C=C2)OC1
C31H40NO4P
null
null
7-cyclohexyl-N-{4-[(5,5-diethyl-2-oxo-1,3,2λ⁵-dioxaphosphinan-2-yl)methyl]phenyl}-3,4-dihydronaphthalene-2-carboxamide
null
null
null
InChI=1S/C28H39NS2/c1-21(2)12-8-7-9-14-25(6)31-28(29-27-15-11-10-13-23(27)4)18-19-30-26-17-16-22(3)24(5)20-26/h10-11,13,15-21,25H,7-9,12,14H2,1-6H3/b19-18+,29-28?
ADLWLXQCPRHKNG-BIIJDBHMSA-N
CC(C)CCCCCC(C)SC(\C=C\SC1=CC(C)=C(C)C=C1)=NC1=C(C)C=CC=C1
C28H39NS2
null
null
(2E)-3-[(3,4-dimethylphenyl)sulfanyl]-1-[(8-methylnonan-2-yl)sulfanyl]-N-(2-methylphenyl)prop-2-en-1-imine
null
null
null
InChI=1S/C28H34O5/c1-3-4-5-6-7-14-21-26(33-28(31)24-17-11-10-12-18-24)22-15-9-8-13-19-25(29)20-16-23-27(30)32-2/h8-12,15,17-18,22,25-26,29H,3-6,16,20-21,23H2,1-2H3/b9-8+,22-15+/t25-,26+/m0/s1
ADMBTNZMUZNRTD-RNMVESIRSA-N
CCCCCC#CC[C@@H](OC(=O)C1=CC=CC=C1)\C=C\C=C\C#C[C@H](O)CCCC(=O)OC
C28H34O5
CCCCCC#CCC(OC(=O)C1=CC=CC=C1)C=CC=CC#CC(O)CCCC(=O)OC
null
methyl (5R,8E,10E,12R)-12-[(E,E)-benzoyloxy]-5-hydroxyicosa-8,10-dien-6,14-diynoate
null
null
null
InChI=1S/C38H46F2N2O3Si2/c1-46(2,23-7-13-29-9-5-11-31-25-41(27-43-37(29)31)35-19-15-33(39)16-20-35)45-47(3,4)24-8-14-30-10-6-12-32-26-42(28-44-38(30)32)36-21-17-34(40)18-22-36/h5-6,9-12,15-22H,7-8,13-14,23-28H2,1-4H3
ADMCFKJRIUUIGQ-UHFFFAOYSA-N
C[Si](C)(CCCC1=C2OCN(CC2=CC=C1)C1=CC=C(F)C=C1)O[Si](C)(C)CCCC1=C2OCN(CC2=CC=C1)C1=CC=C(F)C=C1
C38H46F2N2O3Si2
null
null
3-(4-fluorophenyl)-8-(3-{[({3-[3-(4-fluorophenyl)-3,4-dihydro-2H-1,3-benzoxazin-8-yl]propyl}dimethylsilyl)oxy]dimethylsilyl}propyl)-3,4-dihydro-2H-1,3-benzoxazine
null
null
null
InChI=1S/C15H16N4O7/c1-8-14(12(17-18-16)7-13(24-8)25-9(2)20)26-15(21)10-3-5-11(6-4-10)19(22)23/h3-6,8,12-14H,7H2,1-2H3/t8-,12+,13?,14-/m0/s1
ADMFRRVNSQXRAG-WCBFBDHRSA-N
C[C@@H]1OC(C[C@@H](N=[N+]=[N-])[C@H]1OC(=O)C1=CC=C(C=C1)[N](=O)=O)OC(C)=O
C15H16N4O7
CC1OC(CC(N=[N+]=[N-])C1OC(=O)C1=CC=C(C=C1)N(=O)=O)OC(C)=O
null
(2S,3R,4R)-6-(acetyloxy)-4-azido-2-methyloxan-3-yl 4-nitrobenzoate
null
null
null
InChI=1S/C22H18F3N5OS/c1-12-16(17-11-30(3)29-19(17)22(23,24)25)10-26-20(27-12)15-6-4-5-7-18(15)28-21(31)14-8-9-32-13(14)2/h4-11H,1-3H3,(H,28,31)
ADMGUKGVNLKPGT-UHFFFAOYSA-N
CN1C=C(C(=N1)C(F)(F)F)C1=CN=C(N=C1C)C1=C(NC(=O)C2=C(C)SC=C2)C=CC=C1
C22H18F3N5OS
null
null
2-methyl-N-(2-{4-methyl-5-[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}phenyl)thiophene-3-carboxamide
null
null
null
InChI=1S/C29H32O3/c1-3-4-6-11-27(28(30)21-12-22-9-7-5-8-10-22)25-17-13-23(14-18-25)24-15-19-26(20-16-24)29(31)32-2/h5,7-10,13-20,27H,3-4,6,11-12,21H2,1-2H3/t27-/m1/s1
ADMLZEABBYMNHL-HHHXNRCGSA-N
CCCCC[C@@H](C(=O)CCC1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OC
C29H32O3
null
null
methyl 4'-[(4R)-3-oxo-1-phenylnonan-4-yl]-[1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C22H23F3N5O2P/c1-33(2,32)20-12(9-26)6-7-15-16(10-27-19(15)20)18-17(22(23,24)25)11-28-21(30-18)29-13-4-3-5-14(31)8-13/h6-7,10-11,13-14,27,31H,3-5,8H2,1-2H3,(H,28,29,30)/t13-,14+/m0/s1
ADMNNQNUFZLRNL-UONOGXRCSA-N
CP(=O)(C)C1=C(C=CC2=C1NC=C2C3=NC(=NC=C3C(F)(F)F)N[C@H]4CCC[C@H](C4)O)C#N
C22H23F3N5O2P
CP(=O)(C)C1=C(C=CC2=C1NC=C2C3=NC(=NC=C3C(F)(F)F)NC4CCCC(C4)O)C#N
7-dimethylphosphoryl-3-[2-[[(1S,3R)-3-hydroxycyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile
7-(dimethylphosphoryl)-3-(2-{[(1S,3R)-3-hydroxycyclohexyl]amino}-5-(trifluoromethyl)pyrimidin-4-yl)-1H-indole-6-carbonitrile
null
null
null
InChI=1S/C16H8Cl2O3/c17-12-6-3-5-10(14(12)18)16(20)11-8-21-13-7-2-1-4-9(13)15(11)19/h1-8H
ADMOZXBQMIOZBU-UHFFFAOYSA-N
ClC1=CC=CC(C(=O)C2=COC3=CC=CC=C3C2=O)=C1Cl
C16H8Cl2O3
null
null
3-(2,3-dichlorobenzoyl)-4H-chromen-4-one
null
null
null
InChI=1S/C25H27FO5Se/c1-5-17-18(12(2)24(32-17)14-7-6-13(30-4)10-15(14)26)20-22(27)19-16-8-9-25(31-16,11-29-3)21(19)23(20)28/h6-7,10,16,19,21,28H,5,8-9,11H2,1-4H3
ADMRCSSBYAMOMM-UHFFFAOYSA-N
CCC1=C(C(C)=C([Se]1)C1=C(F)C=C(OC)C=C1)C1=C(O)C2C(C3CCC2(COC)O3)C1=O
C25H27FO5Se
null
null
4-[2-ethyl-5-(2-fluoro-4-methoxyphenyl)-4-methylselenophen-3-yl]-5-hydroxy-7-(methoxymethyl)-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H18ClF5N2O2/c1-2-12(16-13(9-26-10-27-16)17-28-6-3-7-29-17)11-4-5-14(15(20)8-11)18(21,22)19(23,24)25/h4-5,8-10,12,17H,2-3,6-7H2,1H3
ADMRTXZVPQDOMT-UHFFFAOYSA-N
CCC(C1=CC(Cl)=C(C=C1)C(F)(F)C(F)(F)F)C1=NC=NC=C1C1OCCCO1
C19H18ClF5N2O2
CCC(C1=CC(Cl)=C(C=C1)C(F)(F)C(F)(F)F)C1=NC=NC=C1C1OCCCO1
null
4-{1-[3-chloro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]propyl}-5-(1,3-dioxan-2-yl)pyrimidine
null
null
null
InChI=1S/C14H13N3O3S/c1-9-4-2-3-5-11(9)17(12-6-7-20-14(12)19)13(18)10-8-21-16-15-10/h2-5,8,12H,6-7H2,1H3
ADMSIOZRHIBSPR-UHFFFAOYSA-N
CC1=C(C=CC=C1)N(C1CCOC1=O)C(=O)C1=CSN=N1
C14H13N3O3S
null
null
N-(2-methylphenyl)-N-(2-oxooxolan-3-yl)-1,2,3-thiadiazole-4-carboxamide
null
null
null
InChI=1S/C22H16F6IN5O3S3/c1-3-40(36,37)18-16(32-19-31-15(29)12(9-34(18)19)20(10-30)6-7-20)33(2)17(35)11-4-5-13(38-21(23,24)25)14(8-11)39-22(26,27)28/h4-5,8-9H,3,6-7H2,1-2H3
ADMTYVNXOZCJGE-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(I)C(=CN12)C1(CC1)C#N)N(C)C(=O)C1=CC(SC(F)(F)F)=C(SC(F)(F)F)C=C1
C22H16F6IN5O3S3
null
null
N-[6-(1-cyanocyclopropyl)-3-(ethanesulfonyl)-7-iodoimidazo[1,2-a]pyrimidin-2-yl]-N-methyl-3,4-bis[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C15H15N3O2/c1-4-6-12-14(20-5-2)17-13-11(8-16)7-10(3)9-18(13)15(12)19/h4,7,9H,1,5-6H2,2-3H3
ADMVFKZTTOUPPW-UHFFFAOYSA-N
CCOC1=C(CC=C)C(=O)N2C=C(C)C=C(C#N)C2=N1
C15H15N3O2
null
null
2-ethoxy-7-methyl-4-oxo-3-(prop-2-en-1-yl)-4H-pyrido[1,2-a]pyrimidine-9-carbonitrile
null
null
null
InChI=1S/C22H17ClF4N4O2S2/c1-11-20(14(10-35-11)22(25,26)27)12-7-15(23)18(8-16(12)24)33-9-13-17(5-4-6-19(13)34-3)31-21(32)30(2)28-29-31/h4-8,10H,9H2,1-3H3
ADMVHECGLMEFKP-UHFFFAOYSA-N
CSC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC(F)=C(C=C1Cl)C1=C(C)SC=C1C(F)(F)F
C22H17ClF4N4O2S2
null
null
1-[2-({2-chloro-5-fluoro-4-[2-methyl-4-(trifluoromethyl)thiophen-3-yl]phenoxy}methyl)-3-(methylsulfanyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C26H23ClN4O/c27-21-3-1-2-19(14-21)15-29-12-8-20-16-30-24-5-4-23-22(25(20)24)9-13-31(26(23)32)17-18-6-10-28-11-7-18/h1-7,9-11,13-14,16,29-30H,8,12,15,17H2
ADMWAUPLILFTPU-UHFFFAOYSA-N
ClC1=CC=CC(CNCCC2=CNC3=C2C2=C(C=C3)C(=O)N(CC3=CC=NC=C3)C=C2)=C1
C26H23ClN4O
null
null
1-(2-{[(3-chlorophenyl)methyl]amino}ethyl)-7-[(pyridin-4-yl)methyl]-3H,6H,7H-pyrrolo[3,2-f]isoquinolin-6-one
null
null
null
InChI=1S/C21H16N4O7S/c1-2-31-14(26)7-8-33-21-24-23-20(32-21)12-9-13(25(29)30)15-16(17(12)22)19(28)11-6-4-3-5-10(11)18(15)27/h3-6,9H,2,7-8,22H2,1H3
ADMWOPLNQJQLHY-UHFFFAOYSA-N
CCOC(=O)CCSC1=NN=C(O1)C1=CC(=C2C(=O)C3=CC=CC=C3C(=O)C2=C1N)[N](=O)=O
C21H16N4O7S
null
null
ethyl 3-{[5-(1-amino-4-nitro-9,10-dioxo-9,10-dihydroanthracen-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}propanoate
null
null
null
InChI=1S/C17H14F3N3O3S/c1-3-27(24)14-8-10(4-5-13(14)25-2)16-22-15(23-26-16)11-6-7-21-9-12(11)17(18,19)20/h4-9H,3H2,1-2H3
ADMXPAGNQLQSCG-UHFFFAOYSA-N
CC[S](=O)C1=C(OC)C=CC(=C1)C1=NC(=NO1)C1=CC=NC=C1C(F)(F)F
C17H14F3N3O3S
CCS(=O)C1=C(OC)C=CC(=C1)C1=NC(=NO1)C1=CC=NC=C1C(F)(F)F
null
4-{5-[3-(ethanesulfinyl)-4-methoxyphenyl]-1,2,4-oxadiazol-3-yl}-3-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C19H14N2OS/c1-23-16-9-5-3-7-14(16)19(22)18-17-13(10-11-20-18)12-6-2-4-8-15(12)21-17/h2-11,21H,1H3
ADMXZNXRMQPDBA-UHFFFAOYSA-N
CSC1=C(C=CC=C1)C(=O)C1=C2NC3=CC=CC=C3C2=CC=N1
C19H14N2OS
null
null
1-[2-(methylsulfanyl)benzoyl]-9H-pyrido[3,4-b]indole
null
null
null
InChI=1S/C30H27ClF3N5O6S2/c1-6-47-28(46)27(43-26(41)18(5)45-38-16(2)3)44-29(42)36-24-21(13-12-19-10-8-7-9-11-19)23(17(4)40)37-39(24)25-22(31)14-20(15-35-25)30(32,33)34/h7-11,14-15,18,27H,6H2,1-5H3,(H,36,42)
ADMYRKKFJMRFJH-UHFFFAOYSA-N
CCSC(=S)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C(C)ON=C(C)C
C30H27ClF3N5O6S2
CCSC(=S)C(OC(=O)NC1=C(C#CC2=CC=CC=C2)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C(C)=O)OC(=O)C(C)ON=C(C)C
null
1-[({3-acetyl-1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(2-phenylethynyl)-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(ethylsulfanyl)-2-sulfanylideneethyl 2-{[(propan-2-ylidene)amino]oxy}propanoate
null
null
null
InChI=1S/C37H54N4O6/c1-5-8-11-28(12-9-6-2)41(37-38-20-25(10-7-3)21-39-37)33(42)23-40-22-30(27-15-18-31-32(19-27)47-24-46-31)34(36(43)44)35(40)26-13-16-29(45-4)17-14-26/h15,18-21,26,28-30,34-35H,5-14,16-17,22-24H2,1-4H3,(H,43,44)/t26?,29-,30-,34-,35+/m1/s1
ADNCAHRDUWREHJ-GHKOSXKZSA-N
[H]C1(CC[C@@H](CC1)OC)[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(CCCC)CCCC)C1=NC=C(CCC)C=N1)C1=CC=C2OCOC2=C1)C(O)=O
C37H54N4O6
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(4-methoxycyclohexyl)-1-{[(nonan-5-yl)(5-propylpyrimidin-2-yl)carbamoyl]methyl}pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C14H9ClF5N3O2S/c1-2-26(25)10-8(11(16)17)22-23-9-6(13(24)21-12(10)23)3-5(4-7(9)15)14(18,19)20/h3-4,11H,2H2,1H3,(H,21,24)
ADNKVMGMLNSKHS-UHFFFAOYSA-N
CC[S](=O)C1=C2NC(=O)C3=CC(=CC(Cl)=C3N2N=C1C(F)F)C(F)(F)F
C14H9ClF5N3O2S
null
null
9-chloro-2-(difluoromethyl)-3-(ethanesulfinyl)-7-(trifluoromethyl)-4H,5H-pyrazolo[1,5-a]quinazolin-5-one
null
null
null
InChI=1S/C17H13Br2N3O2/c18-6-2-5-17(10-20)7-13(23)12-3-1-4-14(15(12)17)24-16-21-8-11(19)9-22-16/h1,3-4,8-9H,2,5-7H2
ADNLJIHKZZSAES-UHFFFAOYSA-N
BrCCCC1(CC(=O)C2=CC=CC(OC3=NC=C(Br)C=N3)=C12)C#N
C17H13Br2N3O2
null
null
1-(3-bromopropyl)-7-[(5-bromopyrimidin-2-yl)oxy]-3-oxo-2,3-dihydro-1H-indene-1-carbonitrile
null
null
null
InChI=1S/C14H15ClN2O2/c1-18-10-11-3-4-12(13-5-7-16-17-13)14(9-11)19-8-2-6-15/h2-7,9H,8,10H2,1H3,(H,16,17)
ADNPBIINSINUMP-UHFFFAOYSA-N
COCC1=CC(OCC=CCl)=C(C=C1)C1=NNC=C1
C14H15ClN2O2
null
null
3-{2-[(3-chloroprop-2-en-1-yl)oxy]-4-(methoxymethyl)phenyl}-1H-pyrazole
null
null
null
InChI=1S/C36H61N13O12/c1-18(2)13-24(31(57)45-23(6-4-12-43-36(40)41)30(56)49-27(17-52)34(60)61)46-33(59)26(16-51)48-32(58)25(14-19-7-9-20(53)10-8-19)47-29(55)22(5-3-11-42-35(38)39)44-28(54)21(37)15-50/h7-10,18,21-27,50-53H,3-6,11-17,37H2,1-2H3,(H,44,54)(H,45,57)(H,46,59)(H,47,55)(H,48,58)(H,49,56)(H,60,61)(H4,38,39,42)(...
ADNPMCPOMGZGQM-DUJSLOSMSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(O)=O
C36H61N13O12
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-hydroxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C7H25B9N2S/c1-5-18-8(6-17-7(2,3)4)9-10-11(9)12(10)15(10,13(8,9,10)20-15)19(12)16(11,12)14(8,9,11)21-16/h9-17H,6H2,1-4H3
ADNPSVUUZVEMIB-UHFFFAOYSA-N
CC#[N][B]12(CNC(C)(C)C)[BH]345[H][BH]336[S]7[BH]89%10[H][BH]181[BH]242[BH]533[BH]679[BH]%10123
C7H25B9N2S
CC#[N][B]12(CNC(C)(C)C)[BH]345[H][BH]336[S]7[BH]89%10[H][BH]181[BH]242[BH]533[BH]679[BH]%10123
null
null
null
null
null
InChI=1S/C11H11NO2S/c1-13-9-5-7-8(6-10(9)14-2)12-4-3-11(7)15/h3-6H,1-2H3,(H,12,15)
ADNTZFZWZQYGDI-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C(=S)C=CN2)OC
C11H11NO2S
COC1=C(C=C2C(=C1)C(=S)C=CN2)OC
6,7-dimethoxy-1H-quinoline-4-thione
6,7-dimethoxyquinoline-4-thiol
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000004","CHEMONTID:0000278","CHEMONTID:0004150"],"substituents":["Dihydroquinoline","Anisole","Phenol ether","Alkyl aryl ether","Benzenoid","Pyridine","Heteroarom...
{"no":1,"tw":1,"cn":2,"ep":6,"us":9}
null
InChI=1S/C17H20S4/c1-2-7-13(21-17-11-6-4-9-15(17)19)12-20-16-10-5-3-8-14(16)18/h3-6,8-11,13,18-19H,2,7,12H2,1H3
ADNVYGMZVSAGMC-UHFFFAOYSA-N
CCCC(CSC1=C(S)C=CC=C1)SC1=C(S)C=CC=C1
C17H20S4
null
null
2-({2-[(2-sulfanylphenyl)sulfanyl]pentyl}sulfanyl)benzene-1-thiol
null
null
null
InChI=1S/C14H9FN6O4/c15-13-4-2-1-3-9(13)8-19-17-14(16-18-19)10-5-11(20(22)23)7-12(6-10)21(24)25/h1-7H,8H2
ADNZYSPBNYVRTI-UHFFFAOYSA-N
C1=CC=C(C(=C1)CN2N=C(N=N2)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])F
C14H9FN6O4
O=[N+]([O-])c1cc(-c2nnn(Cc3ccccc3F)n2)cc([N+](=O)[O-])c1
5-(3,5-dinitrophenyl)-2-[(2-fluorophenyl)methyl]tetrazole
5-(3,5-dinitrophenyl)-2-[(2-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
null
null
null
InChI=1S/C9H6F3N5O3S2/c10-9(11,12)8-15-6(16-20-8)7-14-5(17-21-7)4-22(18,19)3-1-2-13/h1,3-4H2
ADOAQDHERJZPQM-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1=NC(C[S](=O)(=O)CCC#N)=NS1
C9H6F3N5O3S2
null
null
3-({5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1,2,4-thiadiazol-3-yl}methanesulfonyl)propanenitrile
null
null
null
InChI=1S/C19H18Br2ClN5O/c1-3-27-10-24-18(26-27)14-9-15(20)12(8-16(14)21)7-11(2)25-19(28)13-5-4-6-23-17(13)22/h4-6,8-11H,3,7H2,1-2H3,(H,25,28)
ADOBYVXRNLTHCF-UHFFFAOYSA-N
CCN1C=NC(=N1)C1=C(Br)C=C(CC(C)NC(=O)C2=C(Cl)N=CC=C2)C(Br)=C1
C19H18Br2ClN5O
null
null
2-chloro-N-{1-[2,5-dibromo-4-(1-ethyl-1H-1,2,4-triazol-3-yl)phenyl]propan-2-yl}pyridine-3-carboxamide
null
null
null
InChI=1S/C21H28F3N3O2/c22-21(23,24)17-4-1-11-25-18(17)26-12-2-9-20(14-26)10-3-13-27(19(20)29)15-5-7-16(28)8-6-15/h1,4,11,15-16,28H,2-3,5-10,12-14H2/t15-,16-,20?
ADOJYWRPQSTXHW-SKIQCWHVSA-N
O[C@H]1CC[C@@H](CC1)N1CCCC2(CCCN(C2)C2=C(C=CC=N2)C(F)(F)F)C1=O
C21H28F3N3O2
null
null
2-[(1r,4r)-4-hydroxycyclohexyl]-8-[3-(trifluoromethyl)pyridin-2-yl]-2,8-diazaspiro[5.5]undecan-1-one
null
{"wo":1,"ep":3,"us":4}
null
InChI=1S/C24H28Br2N2O2/c1-7-8-16(4)29-18-9-10-19(15(3)13-18)22-23(17(5)27-28(22)6)30-24-20(25)11-14(2)12-21(24)26/h9-13,16H,7-8H2,1-6H3
ADOKXLDERMQEMI-UHFFFAOYSA-N
CCCC(C)OC1=CC(C)=C(C=C1)C1=C(OC2=C(Br)C=C(C)C=C2Br)C(C)=NN1C
C24H28Br2N2O2
null
null
4-(2,6-dibromo-4-methylphenoxy)-1,3-dimethyl-5-[2-methyl-4-(pentan-2-yloxy)phenyl]-1H-pyrazole
null
null
null
InChI=1S/C21H19F3N2O5/c1-10-19(31-11(2)27)18(20(28)26(3)25-10)17-15(30-5)9-14(29-4)12-7-6-8-13(16(12)17)21(22,23)24/h6-9H,1-5H3
ADORYMBRQCKKLW-UHFFFAOYSA-N
COC1=CC(OC)=C(C2=C(OC(C)=O)C(C)=NN(C)C2=O)C2=C1C=CC=C2C(F)(F)F
C21H19F3N2O5
null
null
5-[2,4-dimethoxy-8-(trifluoromethyl)naphthalen-1-yl]-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null