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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/C28H34F3NOS2/c1-3-19-33-24-12-8-9-13-26(24)34-20-18-27(35-25(4-2)21-10-6-5-7-11-21)32-23-16-14-22(15-17-23)28(29,30)31/h8-9,12-18,20-21,25H,3-7,10-11,19H2,1-2H3/b20-18+,32-27?
AWEWEXPEGNFTIV-RAHMVHCJSA-N
CCCOC1=C(S\C=C\C(SC(CC)C2CCCCC2)=NC2=CC=C(C=C2)C(F)(F)F)C=CC=C1
C28H34F3NOS2
null
null
(2E)-1-[(1-cyclohexylpropyl)sulfanyl]-3-[(2-propoxyphenyl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C38H40ClF4N3O3/c1-46(2)30-16-12-26-10-13-27-24(7-8-25-11-14-28(30)33(26)32(25)27)9-15-29-34(40)36(42)38(37(43)35(29)41)45-23-31(47)44-18-20-49-22-21-48-19-6-4-3-5-17-39/h7-16,45H,3-6,17-23H2,1-2H3,(H,44,47)/b15-9+
AWFHZBPITXVFDV-OQLLNIDSSA-N
CN(C)C1=CC=C2C=CC3=C(\C=C\C4=C(F)C(F)=C(NCC(=O)NCCOCCOCCCCCCCl)C(F)=C4F)C=CC4=CC=C1C2=C34
C38H40ClF4N3O3
null
null
N-(2-{2-[(6-chlorohexyl)oxy]ethoxy}ethyl)-2-({4-[(E)-2-[6-(dimethylamino)pyren-1-yl]ethenyl]-2,3,5,6-tetrafluorophenyl}amino)acetamide
null
null
null
InChI=1S/C23H25N3O5/c1-6-22(27)25-21-13-18(16-9-7-14(28-2)11-19(16)30-4)24-23(26-21)17-10-8-15(29-3)12-20(17)31-5/h7-13H,6H2,1-5H3,(H,24,25,26,27)
AWFKQDMLXJOWBK-UHFFFAOYSA-N
CCC(=O)NC1=CC(=NC(=N1)C1=C(OC)C=C(OC)C=C1)C1=C(OC)C=C(OC)C=C1
C23H25N3O5
CCC(=O)Nc1cc(-c2ccc(OC)cc2OC)nc(-c2ccc(OC)cc2OC)n1
N-[2,6-bis(2,4-dimethoxyphenyl)pyrimidin-4-yl]propanamide
N-[2,6-bis(2,4-dimethoxyphenyl)pyrimidin-4-yl]propanamide
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0004742","CHEMONTID:0003282","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002308","intermediateNodes":[...
null
null
InChI=1S/C21H14ClF3N6O3S/c1-3-35(32,33)14-8-13-20(34-19(29-13)11-5-4-6-26-16(11)22)30-15(14)18-28-12-7-10(21(23,24)25)9-27-17(12)31(18)2/h4-9H,3H2,1-2H3
AWFMNONABQYCME-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2OC(=NC2=C1)C1=C(Cl)N=CC=C1)C1=NC2=CC(=CN=C2N1C)C(F)(F)F
C21H14ClF3N6O3S
null
null
2-chloro-3-[6-(ethanesulfonyl)-5-[3-methyl-6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-yl]-[1,3]oxazolo[5,4-b]pyridin-2-yl]pyridine
null
null
null
InChI=1S/C12H9N3O3/c1-15-5-14-8-3-2-7-9(10(8)15)11(16)6(4-13-7)12(17)18/h2-5H,1H3,(H,13,16)(H,17,18)
AWFMYFZQOYBVDQ-UHFFFAOYSA-N
CN1C=NC2=C1C1=C(NC=C(C(O)=O)C1=O)C=C2
C12H9N3O3
null
null
1-methyl-9-oxo-1H,6H,9H-imidazo[4,5-f]quinoline-8-carboxylic acid
null
null
null
InChI=1S/C14H9BrClNO4S2/c15-10-6-7-12-13(8-10)17(9-14(12)22(16,18)19)23(20,21)11-4-2-1-3-5-11/h1-9H
AWFUOHRETTWMOA-UHFFFAOYSA-N
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=C(C=C3)Br)S(=O)(=O)Cl
C14H9BrClNO4S2
C1=CC=C(C=C1)S(=O)(=O)N2C=C(C3=C2C=C(C=C3)Br)S(=O)(=O)Cl
1-(benzenesulfonyl)-6-bromoindole-3-sulfonyl chloride
1-(benzenesulfonyl)-6-bromo-1H-indole-3-sulfonyl chloride
{"alternativeParents":["CHEMONTID:0002497","CHEMONTID:0004233","CHEMONTID:0002257","CHEMONTID:0001029","CHEMONTID:0001157","CHEMONTID:0001042","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000031","...
null
null
InChI=1S/C28H32Cl2O2S/c1-5-20-7-8-21(23-10-9-22(30)13-18(23)2)16-24(20)27-25(31)14-19(15-26(27)32)17-28(3,4)33-12-6-11-29/h6-11,13,16,19,27H,5,12,14-15,17H2,1-4H3
AWFYEIJPAPVCPZ-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=C(C)C=C(Cl)C=C1)C1C(=O)CC(CC(C)(C)SCC=CCl)CC1=O
C28H32Cl2O2S
CCC1=C(C=C(C=C1)C1=C(C)C=C(Cl)C=C1)C1C(=O)CC(CC(C)(C)SCC=CCl)CC1=O
null
2-{4'-chloro-4-ethyl-2'-methyl-[1,1'-biphenyl]-3-yl}-5-{2-[(3-chloroprop-2-en-1-yl)sulfanyl]-2-methylpropyl}cyclohexane-1,3-dione
null
null
null
InChI=1S/C14H21N3O4S.ClH/c1-16-7-8-17(2)14(16)22-10-11(18)5-4-6-12(19)15-9-13(20)21-3;/h7-8H,4-6,9-10H2,1-3H3;1H
AWGBNZKEGLIMSW-UHFFFAOYSA-N
[Cl-].COC(=O)CNC(=O)CCCC(=O)CSC1=[N+](C)C=CN1C
C14H22ClN3O4S
null
null
2-({5-[(2-methoxy-2-oxoethyl)carbamoyl]-2-oxopentyl}sulfanyl)-1,3-dimethyl-1H-imidazol-3-ium chloride
null
null
null
InChI=1S/C25H26F5NS2/c1-15-6-3-4-8-20(15)33-22(31-17-10-11-19(26)16(2)14-17)12-13-32-21-9-5-7-18(24(27)28)23(21)25(29)30/h5,7,9-15,20,24-25H,3-4,6,8H2,1-2H3/b13-12+,31-22?
AWGHDQIVEJAVPX-LIIMEYBJSA-N
CC1CCCCC1SC(\C=C\SC1=C(C(F)F)C(=CC=C1)C(F)F)=NC1=CC(C)=C(F)C=C1
C25H26F5NS2
null
null
(2E)-3-{[2,3-bis(difluoromethyl)phenyl]sulfanyl}-N-(4-fluoro-3-methylphenyl)-1-[(2-methylcyclohexyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C14H12FN3O2/c15-10-3-5-11(6-4-10)17-14(19)18-8-9-20-12-2-1-7-16-13(12)18/h1-7H,8-9H2,(H,17,19)
AWGHYHBWSVGXDM-UHFFFAOYSA-N
FC1=CC=C(NC(=O)N2CCOC3=CC=CN=C23)C=C1
C14H12FN3O2
C1COC2=C(N1C(=O)NC3=CC=C(C=C3)F)N=CC=C2
N-(4-fluorophenyl)-2,3-dihydropyrido[3,2-b][1,4]oxazine-4-carboxamide
N-(4-fluorophenyl)-2H,3H,4H-pyrido[3,2-b][1,4]oxazine-4-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0003886","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002452","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"us":1}
null
InChI=1S/C33H25F3NOP/c34-24-17-14-22(15-18-24)28-21-31(23-16-19-29(35)30(36)20-23)37-33-27(28)12-7-13-32(33)39(38,25-8-3-1-4-9-25)26-10-5-2-6-11-26/h1-20,28,31,37H,21H2
AWGIISRDXZYJJA-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1CC(NC2=C(C=CC=C12)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC(F)=C(F)C=C1
C33H25F3NOP
null
null
2-(3,4-difluorophenyl)-8-(diphenylphosphoroso)-4-(4-fluorophenyl)-1,2,3,4-tetrahydroquinoline
null
null
null
InChI=1S/C23H19F4N5O3/c1-13-19(35-15-8-6-14(7-9-15)21(24)25)10-11-20(28-13)34-12-17-16(22(26)27)4-3-5-18(17)32-23(33)31(2)29-30-32/h3-11,21-22H,12H2,1-2H3
AWGIXXDXIUZOOA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(OC3=CC=C(C=C3)C(F)F)C(C)=N2)C(=CC=C1)C(F)F
C23H19F4N5O3
null
null
1-[3-(difluoromethyl)-2-[({5-[4-(difluoromethyl)phenoxy]-6-methylpyridin-2-yl}oxy)methyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H18IN3O/c1-8(2)17-15(20)11-6-10(16)7-12-13(11)19-14(18-12)9-4-3-5-9/h6-9H,3-5H2,1-2H3,(H,17,20)(H,18,19)
AWGMCVMZJXECOF-UHFFFAOYSA-N
CC(C)NC(=O)C1=C2NC(=NC2=CC(I)=C1)C1CCC1
C15H18IN3O
null
null
2-cyclobutyl-5-iodo-N-(propan-2-yl)-1H-1,3-benzodiazole-7-carboxamide
null
null
null
InChI=1S/C21H16F4N8O3S/c1-4-37(35,36)18-14(29-20-28-6-10(9-33(18)20)15-26-7-11(22)8-27-15)12-5-13-16(32(3)17(12)34)30-19(31(13)2)21(23,24)25/h5-9H,4H2,1-3H3
AWGNZFUNPLCRQJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=NC=C(F)C=N1)C1=CC2=C(N=C(N2C)C(F)(F)F)N(C)C1=O
C21H16F4N8O3S
null
null
6-[3-(ethanesulfonyl)-6-(5-fluoropyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-1,4-dimethyl-2-(trifluoromethyl)-1H,4H,5H-imidazo[4,5-b]pyridin-5-one
null
null
null
InChI=1S/C28H17BOSe2Te/c30-33(20-10-2-1-3-11-20)21-16-26-28-27(17-21)32-25-15-19-9-5-4-8-18(19)14-23(25)29(28)22-12-6-7-13-24(22)31-26/h1-17H
AWGOVLNYFYAOMG-UHFFFAOYSA-N
O=[Te](C1=CC=CC=C1)C1=CC2=C3B(C4=CC=CC=C4[Se]2)C2=CC4=CC=CC=C4C=C2[Se]C3=C1
C28H17BOSe2Te
O=[Te](C1=CC=CC=C1)C1=CC2=C3B(C4=CC=CC=C4[Se]2)C2=CC4=CC=CC=C4C=C2[Se]C3=C1
null
{12,18-diselena-1-borahexacyclo[11.11.1.0²,¹¹.0⁴,⁹.0¹⁷,²⁵.0¹⁹,²⁴]pentacosa-2,4,6,8,10,13,15,17(25),19,21,23-undecaen-15-yl}(phenyl)-λ⁴-tellanone
null
null
null
InChI=1S/C16H16N4O4S/c1-9-5-17-14(13-10(2)8-23-20-13)15(11(9)3)24-16-18-6-12(7-19-16)25(4,21)22/h5-8H,1-4H3
AWGSYLPSDGFJQO-UHFFFAOYSA-N
CC1=CON=C1C1=C(OC2=NC=C(C=N2)[S](C)(=O)=O)C(C)=C(C)C=N1
C16H16N4O4S
null
null
2-{[4,5-dimethyl-2-(4-methyl-1,2-oxazol-3-yl)pyridin-3-yl]oxy}-5-methanesulfonylpyrimidine
null
null
null
InChI=1S/C24H39N5O14/c1-10(32)26-17-12(33)6-24(23(40)41,43-22(17)18(36)13(34)8-30)29-7-11(27-28-29)2-3-16(35)25-5-4-14-19(37)21(39)20(38)15(9-31)42-14/h7,12-15,17-22,30-31,33-34,36-39H,2-6,8-9H2,1H3,(H,25,35)(H,26,32)(H,40,41)/t12-,13+,14+,15+,17+,18+,19-,20-,21+,22+,24+/m0/s1
AWGVVHYVQYXEMI-MMAASOMOSA-N
[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(N1C=C(CCC(=O)NCC[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)N=N1)C(O)=O)[C@H](O)[C@H](O)CO
C24H39N5O14
CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)O)N2C=C(N=N2)CCC(=O)NCCC3C(C(C(C(O3)CO)O)O)O)O
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-[4-[3-oxo-3-[2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethylamino]propyl]triazol-1-yl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-2-{4-[2-({2-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl}carbamoyl)ethyl]-1H-1,2,3-triazol-1-yl}-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
{"alternativeParents":["CHEMONTID:0002204","CHEMONTID:0000060","CHEMONTID:0000331","CHEMONTID:0001540","CHEMONTID:0002012","CHEMONTID:0000086","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0001661","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0004140","CHEMONTID:0002286","CHEMONTID:000113...
null
null
InChI=1S/C18H15F4N3O2/c1-3-11-8-23-9-15(17-24-10(2)27-25-17)14(11)6-12-4-5-13(7-16(12)19)26-18(20,21)22/h4-5,7-9H,3,6H2,1-2H3
AWHAPBPWTYMVHD-UHFFFAOYSA-N
CCC1=C(CC2=C(F)C=C(OC(F)(F)F)C=C2)C(=CN=C1)C1=NOC(C)=N1
C18H15F4N3O2
null
null
3-ethyl-4-{[2-fluoro-4-(trifluoromethoxy)phenyl]methyl}-5-(5-methyl-1,2,4-oxadiazol-3-yl)pyridine
null
null
null
InChI=1S/C45H76N14O15/c1-20(2)16-28(53-37(66)27(12-13-31(63)64)52-36(65)26(46)10-8-14-50-45(47)48)38(67)54-29(17-25-18-49-19-51-25)39(68)56-33(22(5)60)41(70)57-34(23(6)61)42(71)58-35(24(7)62)43(72)59-15-9-11-30(59)40(69)55-32(21(3)4)44(73)74/h18-24,26-30,32-35,60-62H,8-17,46H2,1-7H3,(H,49,51)(H,52,65)(H,53,66)(H,54,67)...
AWHBOEDNCZPPHQ-FGRNSRMLSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(O)=O
C45H76N14O15
null
null
(4S)-4-[(2S)-2-amino-5-carbamimidamidopentanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S,2R)-1-{[(2S,3R)-1-[(2S)-2-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-3-methylbutyl]carb...
null
null
null
InChI=1S/C15H11FN2O3/c16-9-5-7-10(8-6-9)17-14(19)13-15(20)18-11-3-1-2-4-12(11)21-13/h1-8,13H,(H,17,19)(H,18,20)
AWHFRSIMYHQNJB-UHFFFAOYSA-N
C1=CC=C2C(=C1)NC(=O)C(O2)C(=O)NC3=CC=C(C=C3)F
C15H11FN2O3
C1=CC=C2C(=C1)NC(=O)C(O2)C(=O)NC3=CC=C(C=C3)F
N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
N-(4-fluorophenyl)-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002108","CHEMONTID:0000285","CHEMONTID:0003282","CHEMONTID:0001100","CHEMONTID:0000128","CHEMONTID:0001031","CHEMONTID:0000133","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0001517","CHEMONTID:000...
null
null
InChI=1S/C46H30N4S2/c1-4-16-35-32(13-1)46(33-14-2-5-17-36(33)50(35)44-25-12-30-51-44)34-15-3-10-23-42(34)52-43-24-11-22-41(45(43)46)49-39-20-8-6-18-37(39)48(31-26-28-47-29-27-31)38-19-7-9-21-40(38)49/h1-30H
AWHGEWYICUUELE-UHFFFAOYSA-N
S1C=CC=C1N1C2=CC=CC=C2C2(C3=CC=CC=C3SC3=CC=CC(N4C5=CC=CC=C5N(C5=CC=NC=C5)C5=CC=CC=C45)=C23)C2=CC=CC=C12
C46H30N4S2
S1C=CC=C1N1C2=CC=CC=C2C2(C3=CC=CC=C3SC3=CC=CC(N4C5=CC=CC=C5N(C5=CC=NC=C5)C5=CC=CC=C45)=C23)C2=CC=CC=C12
null
8'-[10-(pyridin-4-yl)-5,10-dihydrophenazin-5-yl]-10-(thiophen-2-yl)-10H-spiro[acridine-9,9'-thioxanthene]
null
null
null
InChI=1S/C22H16N4OS2/c1-13-7-8-15-14(11-13)12-23-20(24-15)17-9-10-18(27-2)21(25-17)29-22-26-16-5-3-4-6-19(16)28-22/h3-12H,1-2H3
AWHHFZBERAFQJG-UHFFFAOYSA-N
COC1=CC=C(N=C1SC1=NC2=CC=CC=C2S1)C1=NC2=C(C=N1)C=C(C)C=C2
C22H16N4OS2
null
null
2-[6-(1,3-benzothiazol-2-ylsulfanyl)-5-methoxypyridin-2-yl]-6-methylquinazoline
null
null
null
InChI=1S/C8H7N5O2S2/c9-12-7(16)11-8-10-5-2-1-4(13(14)15)3-6(5)17-8/h1-3H,9H2,(H2,10,11,12,16)
AWHNTNFSKGQWPX-UHFFFAOYSA-N
NNC(=S)NC1=NC2=CC=C(C=C2S1)[N](=O)=O
C8H7N5O2S2
null
null
3-amino-1-(6-nitro-1,3-benzothiazol-2-yl)thiourea
null
null
null
InChI=1S/C52H35NO/c1-4-15-36(16-5-1)40-21-12-23-43(33-40)53(44-24-13-22-41(34-44)37-17-6-2-7-18-37)42-31-29-39(30-32-42)49-35-50-48-28-14-27-45(38-19-8-3-9-20-38)51(48)54-52(50)47-26-11-10-25-46(47)49/h1-35H
AWHRCNAWNUEAQO-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=C(C=C3)C4=CC5=C(C6=CC=CC=C64)OC7=C5C=CC=C7C8=CC=CC=C8)C9=CC=CC(=C9)C1=CC=CC=C1
C52H35NO
C1=CC=C(C=C1)C2=CC(=CC=C2)N(C3=CC=C(C=C3)C4=CC5=C(C6=CC=CC=C64)OC7=C5C=CC=C7C8=CC=CC=C8)C9=CC=CC(=C9)C1=CC=CC=C1
3-phenyl-N-[4-(10-phenylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-N-(3-phenylphenyl)aniline
N-{[1,1'-biphenyl]-3-yl}-N-(4-{15-phenyl-17-oxatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-8-yl}phenyl)-[1,1'-biphenyl]-3-amine
null
null
null
InChI=1S/C26H42N4O9S.Na/c1-25(2,3)39-24(35)29-18(13-8-9-13)22(33)30-12-15-17(26(15,4)5)19(30)21(32)28-16(23(34)40(36,37)38)11-14-7-6-10-27-20(14)31;/h13-19,23,34H,6-12H2,1-5H3,(H,27,31)(H,28,32)(H,29,35)(H,36,37,38);/t14-,15-,16-,17-,18-,19-,23?;/m0./s1
AWHSQHFWBRIRCQ-ZDXHUYMXSA-N
[Na].[H][C@]12CN([C@H](C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(O)[S](O)(=O)=O)[C@@]1([H])C2(C)C)C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC1
C26H42N4NaO9S
null
null
(2S)-2-{[(1R,2S,5S)-3-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-2-cyclopropylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]formamido}-1-hydroxy-3-[(3S)-2-oxopiperidin-3-yl]propane-1-sulfonic acid sodium
null
null
null
InChI=1S/C19H14Cl3NO3/c1-25-16(24)10-9-15-18(11-5-7-12(20)8-6-11)23-19(26-15)13-3-2-4-14(21)17(13)22/h2-8H,9-10H2,1H3
AWHXSBAMWULHFN-UHFFFAOYSA-N
COC(=O)CCC1=C(N=C(O1)C1=C(Cl)C(Cl)=CC=C1)C1=CC=C(Cl)C=C1
C19H14Cl3NO3
COC(=O)CCC1=C(N=C(O1)C2=C(C(=CC=C2)Cl)Cl)C3=CC=C(C=C3)Cl
methyl 3-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-1,3-oxazol-5-yl]propanoate
methyl 3-[4-(4-chlorophenyl)-2-(2,3-dichlorophenyl)-1,3-oxazol-5-yl]propanoate
{"alternativeParents":["CHEMONTID:0002564","CHEMONTID:0002641","CHEMONTID:0000324","CHEMONTID:0001030","CHEMONTID:0003416","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"...
{"ep":1,"us":2}
null
InChI=1S/C36H52N2O7/c1-7-10-24(4)38(20-26-13-15-30(42-5)32(18-26)43-6)34(39)22-37-21-28(27-14-16-31-33(19-27)45-23-44-31)35(36(40)41)29(37)17-25(11-8-2)12-9-3/h13-16,18-19,24-25,28-29,35H,7-12,17,20-23H2,1-6H3,(H,40,41)/t24?,28-,29+,35-/m1/s1
AWIAUCDMANEVMT-HZMZKWTQSA-N
CCCC(CCC)C[C@H]1[C@@H]([C@H](CN1CC(=O)N(CC1=CC(OC)=C(OC)C=C1)C(C)CCC)C1=CC=C2OCOC2=C1)C(O)=O
C36H52N2O7
null
null
(2S,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-({[(3,4-dimethoxyphenyl)methyl](pentan-2-yl)carbamoyl}methyl)-2-(2-propylpentyl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C25H29N3O3S.ClH/c1-5-32(29,30)19-9-6-8-18(15-19)20-10-11-22(31-13-7-12-28(3)4)24-23(20)21-14-17(2)16-26-25(21)27-24;/h6,8-11,14-16H,5,7,12-13H2,1-4H3,(H,26,27);1H
AWIAXIHCUIWTSP-UHFFFAOYSA-N
CCS(=O)(=O)C1=CC=CC(=C1)C2=C3C4=C(NC3=C(C=C2)OCCCN(C)C)N=CC(=C4)C.Cl
C25H30ClN3O3S
CCS(=O)(=O)C1=CC=CC(=C1)C2=C3C4=C(NC3=C(C=C2)OCCCN(C)C)N=CC(=C4)C.Cl
3-[[5-(3-ethylsulfonylphenyl)-3-methyl-9H-pyrido[2,3-b]indol-8-yl]oxy]-N,N-dimethylpropan-1-amine;hydrochloride
[3-({5-[3-(ethanesulfonyl)phenyl]-3-methyl-9H-pyrido[2,3-b]indol-8-yl}oxy)propyl]dimethylamine hydrochloride
{"alternativeParents":["CHEMONTID:0000213","CHEMONTID:0002497","CHEMONTID:0004233","CHEMONTID:0002341","CHEMONTID:0004152","CHEMONTID:0000128","CHEMONTID:0000505","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150"],"directParent":"...
{"ca":1,"cn":1,"ep":5,"jp":4,"us":7,"wo":6}
null
InChI=1S/C20H18F6N4O2S/c1-4-29(16(31)11-7-6-8-12(9-11)32-3)15-17(33-5-2)30-10-13(19(21,22)23)14(20(24,25)26)27-18(30)28-15/h6-10H,4-5H2,1-3H3
AWIBJIBOZXBKOB-UHFFFAOYSA-N
CCSC1=C(N=C2N=C(C(=CN12)C(F)(F)F)C(F)(F)F)N(CC)C(=O)C1=CC(OC)=CC=C1
C20H18F6N4O2S
null
null
N-ethyl-N-[3-(ethylsulfanyl)-6,7-bis(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-3-methoxybenzamide
null
null
null
InChI=1S/C18H16ClN3O3/c1-11-8-12-6-7-22(13-4-5-16(19)20-10-13)15(12)9-14(11)17(21-25-3)18(23)24-2/h4-10H,1-3H3
AWICWZTTWURGJK-UHFFFAOYSA-N
CON=C(C(=O)OC)C1=C(C)C=C2C=CN(C2=C1)C1=CN=C(Cl)C=C1
C18H16ClN3O3
null
null
methyl 2-[1-(6-chloropyridin-3-yl)-5-methyl-1H-indol-6-yl]-2-(methoxyimino)acetate
null
null
null
InChI=1S/C49H81N15O16S/c1-6-24(4)38(64-41(72)29(11-9-17-55-49(53)54)57-40(71)28(51)10-7-8-16-50)47(78)61-33(21-65)44(75)59-30(19-35(52)67)42(73)62-34(22-81)45(76)63-37(23(2)3)46(77)56-25(5)39(70)58-31(20-36(68)69)43(74)60-32(48(79)80)18-26-12-14-27(66)15-13-26/h12-15,23-25,28-34,37-38,65-66,81H,6-11,16-22,50-51H2,1-5H3...
AWIGCJQRBKSKCQ-PQXYYGGESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C49H81N15O16S
null
null
(3S)-3-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-5-carbamimidamido-2-[(2S)-2,6-diaminohexanamido]pentanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-sulfanylpropanamido]-3-methylbutanamido]propanamido]-3-{[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
null
null
null
InChI=1S/C17H11BrClF3N6O5S/c1-8(12-13(28(30)31)14(19)26-27(12)16-23-3-2-4-24-16)25-15(29)9-5-10(18)7-11(6-9)34(32,33)17(20,21)22/h2-8H,1H3,(H,25,29)/t8-/m1/s1
AWIHBWLFARYCBW-MRVPVSSYSA-N
C[C@@H](NC(=O)C1=CC(=CC(Br)=C1)[S](=O)(=O)C(F)(F)F)C1=C(C(Cl)=NN1C1=NC=CC=N1)[N](=O)=O
C17H11BrClF3N6O5S
null
null
3-bromo-N-[(1R)-1-[3-chloro-4-nitro-1-(pyrimidin-2-yl)-1H-pyrazol-5-yl]ethyl]-5-trifluoromethanesulfonylbenzamide
null
null
null
InChI=1S/C27H34N4S/c32-27(30-29-26(21-13-5-2-6-14-21)23-16-9-10-18-28-23)31-24-17-8-7-15-22(24)19-25(31)20-11-3-1-4-12-20/h2,5-6,9-10,13-14,16,18,20,22,24-25H,1,3-4,7-8,11-12,15,17,19H2,(H,30,32)
AWIHHGHVMIUGPR-UHFFFAOYSA-N
S=C(NN=C(C1=CC=CC=C1)C1=CC=CC=N1)N1C2CCCCC2CC1C1CCCCC1
C27H34N4S
null
null
2-cyclohexyl-N-{[phenyl(pyridin-2-yl)methylidene]amino}-octahydro-1H-indole-1-carbothioamide
null
null
null
InChI=1S/C20H15Cl2N5/c1-12-6-7-13(9-14(12)17-5-3-4-8-24-17)20-25-19(26-27(20)2)18-15(21)10-23-11-16(18)22/h3-11H,1-2H3
AWIIZJHEYUAOJZ-UHFFFAOYSA-N
CN1N=C(N=C1C1=CC(=C(C)C=C1)C1=CC=CC=N1)C1=C(Cl)C=NC=C1Cl
C20H15Cl2N5
null
null
3,5-dichloro-4-{1-methyl-5-[4-methyl-3-(pyridin-2-yl)phenyl]-1H-1,2,4-triazol-3-yl}pyridine
null
null
null
InChI=1S/2C10H13F3N2O2.Cu/c2*1-14(2)9(10(11,12)13)7-8(17)6(16)4-5-15(7)3;/h2*4-5,9,17H,1-3H3;/q;;+2/p-2
AWIJWKRZDJKDHY-UHFFFAOYSA-L
CN(C)C(C1=C2[O-][Cu++]3([O-]C4=C(C(N(C)C)C(F)(F)F)N(C)C=CC4=[O]3)[O]=C2C=CN1C)C(F)(F)F
C20H24CuF6N4O4
null
null
4,4'-bis[1-(dimethylamino)-2,2,2-trifluoroethyl]-5,5'-dimethyl-3,3',5,5'-tetrahydro-2,2'-spirobi[1λ³-oxa-3λ³-oxa-2-cupracyclopenta[4,5-c]pyridine]-2,2-bis(ylium)-3,3'-diide
null
null
null
InChI=1S/C34H32F4N4O3/c1-21-7-10-26(34(36,37)38)16-25(21)17-31(43)42-14-11-24(12-15-42)33-40-29(20-44-33)28-18-30(45-41-28)32-23(5-2-6-27(32)35)9-8-22-4-3-13-39-19-22/h2-7,10,13,16,19-20,24,30H,8-9,11-12,14-15,17-18H2,1H3/t30-/m1/s1
AWIQTJYUQXNOEQ-SSEXGKCCSA-N
CC1=CC=C(C=C1CC(=O)N1CCC(CC1)C1=NC(=CO1)C1=NO[C@H](C1)C1=C(CCC2=CN=CC=C2)C=CC=C1F)C(F)(F)F
C34H32F4N4O3
null
null
1-(4-{4-[(5R)-5-{2-fluoro-6-[2-(pyridin-3-yl)ethyl]phenyl}-4,5-dihydro-1,2-oxazol-3-yl]-1,3-oxazol-2-yl}piperidin-1-yl)-2-[2-methyl-5-(trifluoromethyl)phenyl]ethan-1-one
null
null
null
InChI=1S/C59H38N2O/c1-3-18-39(19-4-1)45-26-7-8-29-49(45)55-38-54(40-20-5-2-6-21-40)60-58(61-55)44-25-16-23-42(37-44)41-22-15-24-43(36-41)46-30-17-34-53-57(46)62-56-35-14-13-33-52(56)59(53)50-31-11-9-27-47(50)48-28-10-12-32-51(48)59/h1-38H
AWISTNXPCXGODH-UHFFFAOYSA-N
O1C2=CC=CC=C2C2(C3=CC=CC=C3C3=CC=CC=C23)C2=CC=CC(C3=CC(=CC=C3)C3=CC(=CC=C3)C3=NC(=CC(=N3)C3=C(C=CC=C3)C3=CC=CC=C3)C3=CC=CC=C3)=C12
C59H38N2O
C1=CC=C(C=C1)C2=CC=CC=C2C3=NC(=NC(=C3)C4=CC=CC=C4)C5=CC=CC(=C5)C6=CC(=CC=C6)C7=C8C(=CC=C7)C9(C1=CC=CC=C1C1=CC=CC=C19)C1=CC=CC=C1O8
4-phenyl-6-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
4-{[1,1'-biphenyl]-2-yl}-6-phenyl-2-(3'-{spiro[fluorene-9,9'-xanthen]-4'-yl}-[1,1'-biphenyl]-3-yl)pyrimidine
null
null
null
InChI=1S/C26H28N4O3S3/c1-16(2)28-13-11-23(31)30-26-24(19-10-12-27-15-22(19)35-26)25-29-20-14-18(8-9-21(20)34-25)36(32,33)17-6-4-3-5-7-17/h3-9,14,16,27-28H,10-13,15H2,1-2H3,(H,30,31)
AWIUVLWYNMFULE-UHFFFAOYSA-N
CC(C)NCCC(=O)NC1=C(C2=C(S1)CNCC2)C3=NC4=C(S3)C=CC(=C4)S(=O)(=O)C5=CC=CC=C5
C26H28N4O3S3
CC(C)NCCC(=O)Nc1sc2c(c1-c1nc3cc(S(=O)(=O)c4ccccc4)ccc3s1)CCNC2
N-[3-[5-(benzenesulfonyl)-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-3-(propan-2-ylamino)propanamide
N-{3-[5-(benzenesulfonyl)-1,3-benzothiazol-2-yl]-4H,5H,6H,7H-thieno[2,3-c]pyridin-2-yl}-3-[(propan-2-yl)amino]propanamide
null
null
null
InChI=1S/C25H23ClN6O3S/c1-5-15-9-16(12-27)24(28-13-15)17-10-22(35-4)23(11-19(17)26)36-14-18-20(7-6-8-21(18)34-3)32-25(33)31(2)29-30-32/h6-11,13H,5,14H2,1-4H3
AWIVYQWLOOHFDZ-UHFFFAOYSA-N
CCC1=CC(C#N)=C(N=C1)C1=CC(OC)=C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)C=C1Cl
C25H23ClN6O3S
null
null
2-[2-chloro-5-methoxy-4-({[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)phenyl]-5-ethylpyridine-3-carbonitrile
null
null
null
InChI=1S/C21H14F8N2O/c1-11-7-14(19(23,20(24,25)26)21(27,28)29)8-12(2)17(11)32-18-15(9-31-10-16(18)22)13-3-5-30-6-4-13/h3-10H,1-2H3
AWIWZMBJUQQCLF-UHFFFAOYSA-N
CC1=CC(=CC(C)=C1OC1=C(F)C=NC=C1C1=CC=NC=C1)C(F)(C(F)(F)F)C(F)(F)F
C21H14F8N2O
null
null
5-fluoro-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenoxy]-3,4'-bipyridine
null
null
null
InChI=1S/C29H32FN7O6S2/c1-35(28(38)18-36-11-5-6-12-36)22-9-10-24(23(30)16-22)33-29(39)26-15-21(17-32-44(2,40)41)34-37(26)25-13-19-7-3-4-8-20(19)14-27(25)45(31,42)43/h3-4,7-10,13-16,32H,5-6,11-12,17-18H2,1-2H3,(H,33,39)(H2,31,42,43)
AWIXYAIOSWITES-UHFFFAOYSA-N
CN(C(=O)CN1CCCC1)C1=CC(F)=C(NC(=O)C2=CC(CN[S](C)(=O)=O)=NN2C2=CC3=C(C=CC=C3)C=C2[S](N)(=O)=O)C=C1
C29H32FN7O6S2
CN(C(=O)CN1CCCC1)C1=CC(F)=C(NC(=O)C2=CC(CNS(C)(=O)=O)=NN2C2=CC3=C(C=CC=C3)C=C2S(N)(=O)=O)C=C1
null
N-{2-fluoro-4-[N-methyl-2-(pyrrolidin-1-yl)acetamido]phenyl}-3-(methanesulfonamidomethyl)-1-(3-sulfamoylnaphthalen-2-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C31H39FN6O2/c1-3-23-6-4-8-27(17-23)35-31(34-21-33)36-29-20-37(18-22(2)39)15-13-28(29)30(40)38-14-5-7-25(19-38)16-24-9-11-26(32)12-10-24/h4,6,8-12,17,25,28-29H,3,5,7,13-16,18-20H2,1-2H3,(H2,34,35,36)
AWIYIDQWNLUMMR-UHFFFAOYSA-N
CCC1=CC=CC(NC(NC#N)=NC2CN(CC(C)=O)CCC2C(=O)N2CCCC(CC3=CC=C(F)C=C3)C2)=C1
C31H39FN6O2
null
null
N'-cyano-N-(3-ethylphenyl)-N''-(4-{3-[(4-fluorophenyl)methyl]piperidine-1-carbonyl}-1-(2-oxopropyl)piperidin-3-yl)guanidine
null
null
null
InChI=1S/C42H44N6O9/c1-46-34-12-13-43-23-33(34)30-7-4-27(20-36(30)46)28-5-10-37(44-22-28)47-24-42(53,25-47)26-56-17-3-15-54-14-2-16-55-18-19-57-29-6-8-31-32(21-29)41(52)48(40(31)51)35-9-11-38(49)45-39(35)50/h4-8,10,12-13,20-23,35,53H,2-3,9,11,14-19,24-26H2,1H3,(H,45,49,50)
AWJALPWAURIANB-UHFFFAOYSA-N
CN1C2=C(C=NC=C2)C3=C1C=C(C=C3)C4=CN=C(C=C4)N5CC(C5)(COCCCOCCCOCCOC6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)O
C42H44N6O9
CN1C2=C(C=NC=C2)C3=C1C=C(C=C3)C4=CN=C(C=C4)N5CC(C5)(COCCCOCCCOCCOC6=CC7=C(C=C6)C(=O)N(C7=O)C8CCC(=O)NC8=O)O
2-(2,6-dioxopiperidin-3-yl)-5-[2-[3-[3-[[3-hydroxy-1-[5-(5-methylpyrido[4,3-b]indol-7-yl)-2-pyridinyl]azetidin-3-yl]methoxy]propoxy]propoxy]ethoxy]isoindole-1,3-dione
2-(2,6-dioxopiperidin-3-yl)-5-{2-[3-(3-{[3-hydroxy-1-(5-{5-methyl-5H-pyrido[4,3-b]indol-7-yl}pyridin-2-yl)azetidin-3-yl]methoxy}propoxy)propoxy]ethoxy}-2,3-dihydro-1H-isoindole-1,3-dione
null
null
null
InChI=1S/C19H17ClF3N3O2/c1-18(2,3)11-4-6-13(7-5-11)27-10-15-25-26-17(28-15)16-14(20)8-12(9-24-16)19(21,22)23/h4-9H,10H2,1-3H3
AWJCIYMGUQLYLB-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(O2)C3=C(C=C(C=N3)C(F)(F)F)Cl
C19H17ClF3N3O2
CC(C)(C)C1=CC=C(C=C1)OCC2=NN=C(O2)C3=C(C=C(C=N3)C(F)(F)F)Cl
2-[(4-tert-butylphenoxy)methyl]-5-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazole
2-{5-[(4-tert-butylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}-3-chloro-5-(trifluoromethyl)pyridine
null
null
null
InChI=1S/C32H59N11O12/c1-6-15(3)23(33)29(52)43-25(17(5)46)30(53)41-20(14-45)28(51)40-19(13-44)26(49)38-11-21(47)37-12-22(48)39-18(9-8-10-36-32(34)35)27(50)42-24(31(54)55)16(4)7-2/h15-20,23-25,44-46H,6-14,33H2,1-5H3,(H,37,47)(H,38,49)(H,39,48)(H,40,51)(H,41,53)(H,42,50)(H,43,52)(H,54,55)(H4,34,35,36)/t15-,16-,17+,18-,19...
AWJDPYCRQSOHTR-PCFYYBAFSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)CC)C(O)=O
C32H59N11O12
null
null
(2S,3S)-2-[(2S)-2-(2-{2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-hydroxybutanamido]-3-hydroxypropanamido]-3-hydroxypropanamido]acetamido}acetamido)-5-carbamimidamidopentanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C24H20ClNO3S/c1-29-22-19(14-17-15-20(25)30-23(17)26-22)21(16-8-4-2-5-9-16)24(28,12-13-27)18-10-6-3-7-11-18/h2-11,13-15,21,28H,12H2,1H3
AWJHAFPCTMVBGS-UHFFFAOYSA-N
COC1=C(C=C2C=C(Cl)SC2=N1)C(C1=CC=CC=C1)C(O)(CC=O)C1=CC=CC=C1
C24H20ClNO3S
null
null
4-{2-chloro-6-methoxythieno[2,3-b]pyridin-5-yl}-3-hydroxy-3,4-diphenylbutanal
null
null
null
InChI=1S/C23H16ClNO2/c24-18-9-5-15(6-10-18)17-13-21(16-7-11-19(26)12-8-16)25-22(14-17)20-3-1-2-4-23(20)27/h1-14,26-27H
AWJIRXXSVSKOQI-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2=CC(=CC(=N2)C3=CC=C(C=C3)O)C4=CC=C(C=C4)Cl)O
C23H16ClNO2
Oc1ccc(-c2cc(-c3ccc(Cl)cc3)cc(-c3ccccc3O)n2)cc1
2-[4-(4-chlorophenyl)-6-(4-hydroxyphenyl)pyridin-2-yl]phenol
4-[4-(4-chlorophenyl)-6-(2-hydroxyphenyl)pyridin-2-yl]phenol
null
null
null
InChI=1S/C56H47N/c1-54(2)48-20-6-5-18-46(48)47-31-43(25-26-49(47)54)57(42-16-7-15-41(30-42)45-19-8-12-38-11-3-4-17-44(38)45)56(55-32-35-27-36(33-55)29-37(28-35)34-55)50-21-9-13-39-23-24-40-14-10-22-51(56)53(40)52(39)50/h3-26,30-31,35-37H,27-29,32-34H2,1-2H3
AWJJDMXUSVBOGK-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=CC(=CC=C12)N(C1=CC(=CC=C1)C1=CC=CC2=C1C=CC=C2)C1(C2=CC=CC3=CC=C4C=CC=C1C4=C23)C12CC3CC(CC(C3)C1)C2
C56H47N
null
null
15-(adamantan-1-yl)-N-(9,9-dimethyl-9H-fluoren-3-yl)-N-[3-(naphthalen-1-yl)phenyl]tetracyclo[10.2.1.0⁵,¹⁴.0⁸,¹³]pentadeca-1,3,5,7,9,11,13-heptaen-15-amine
null
null
null
InChI=1S/C17H19FN4O2/c1-10-6-14(18)13(16(21-24-3)17(23)19-2)7-15(10)22-9-12(8-20-22)11-4-5-11/h6-9,11H,4-5H2,1-3H3,(H,19,23)
AWJKOVMZNCDBBV-UHFFFAOYSA-N
CNC(=O)C(=NOC)C1=CC(N2C=C(C=N2)C2CC2)=C(C)C=C1F
C17H19FN4O2
null
null
2-[5-(4-cyclopropyl-1H-pyrazol-1-yl)-2-fluoro-4-methylphenyl]-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C16H26N6OS/c1-3-21-24(17,23)10-12-4-6-13(7-5-12)22(2)16-14-8-9-18-15(14)19-11-20-16/h8-9,11-13H,3-7,10H2,1-2H3,(H2,17,21,23)(H,18,19,20)
AWJNRGGBRNIZAI-UHFFFAOYSA-N
CCN[S](=N)(=O)CC1CCC(CC1)N(C)C1=C2C=CNC2=NC=N1
C16H26N6OS
CCNS(=N)(=O)CC1CCC(CC1)N(C)C2=NC=NC3=C2C=CN3
N-[4-[(ethylaminosulfonimidoyl)methyl]cyclohexyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
N-ethyl-1-{4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl}methanesulfonoimidamide
null
null
null
InChI=1S/C52H39N/c1-51(2)44-30-14-13-28-43(44)49-46(51)32-18-33-47(49)53(40-26-16-21-37(35-40)36-19-6-3-7-20-36)48-34-17-29-42-41-27-12-15-31-45(41)52(50(42)48,38-22-8-4-9-23-38)39-24-10-5-11-25-39/h3-35H,1-2H3
AWJSXSXCSKHGRC-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2=C(C=CC=C12)N(C1=CC(=CC=C1)C1=CC=CC=C1)C1=C2C(=CC=C1)C1=CC=CC=C1C2(C1=CC=CC=C1)C1=CC=CC=C1
C52H39N
null
null
N-{[1,1'-biphenyl]-3-yl}-N-(9,9-dimethyl-9H-fluoren-4-yl)-9,9-diphenyl-9H-fluoren-1-amine
null
null
null
InChI=1S/C29H34O4/c1-22-14-15-29-27(3,21-32-19-24-12-8-5-9-13-24)26(2,25(30)28(22,29)16-17-33-29)20-31-18-23-10-6-4-7-11-23/h4-14,16-17,25,30H,15,18-21H2,1-3H3/t25-,26+,27+,28-,29-/m0/s1
AWJTUEAVRXBXQL-KFURXXNNSA-N
CC1=CC[C@@]23OC=C[C@@]12[C@@H](O)[C@@](C)(COCC1=CC=CC=C1)[C@@]3(C)COCC1=CC=CC=C1
C29H34O4
CC1=CCC23OC=CC12C(O)C(C)(COCC1=CC=CC=C1)C3(C)COCC1=CC=CC=C1
null
(1S,5S,6S,7R,8S)-7,8-bis[(benzyloxy)methyl]-7,8,11-trimethyl-2-oxatricyclo[3.3.3.0¹,⁵]undeca-3,10-dien-6-ol
null
null
null
InChI=1S/C13H20F3NO5/c1-11(2,3)22-10(19)17-7-12(21-5,13(14,15)16)6-8(17)9(18)20-4/h8H,6-7H2,1-5H3/t8-,12+/m0/s1
AWJWYSLGEBXHRB-YBJWJCFPSA-N
COC(=O)[C@@H]1C[C@](CN1C(=O)OC(C)(C)C)(OC)C(F)(F)F
C13H20F3NO5
null
null
1-tert-butyl 2-methyl (2S,4R)-4-methoxy-4-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
null
null
null
InChI=1S/C20H18Cl2F2N2O2S/c1-2-29-6-5-28-19(27)9-15(14-4-3-12(21)7-18(14)22)17(10-25)16-8-13(23)11-26-20(16)24/h3-4,7-8,11,15,17H,2,5-6,9H2,1H3/t15-,17+/m1/s1
AWJXOAHGAMWCGE-WBVHZDCISA-N
CCSCCOC(=O)C[C@@H]([C@H](C#N)C1=C(F)N=CC(F)=C1)C1=C(Cl)C=C(Cl)C=C1
C20H18Cl2F2N2O2S
null
null
2-(ethylsulfanyl)ethyl (3S,4S)-4-cyano-3-(2,4-dichlorophenyl)-4-(2,5-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C19H12F4N2O2.C16H12F4N4/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23;1-10-22-15(12-2-4-13(17)5-3-12)23-24(10)9-11-6-7-21-14(8-11)16(18,19)20/h1-11H,(H,24,26);2-8H,9H2,1H3
AWJXVJBURXPMAW-UHFFFAOYSA-N
CC1=NC(=NN1CC1=CC=NC(=C1)C(F)(F)F)C1=CC=C(F)C=C1.FC1=CC=C(NC(=O)C2=NC(OC3=CC(=CC=C3)C(F)(F)F)=CC=C2)C=C1
C35H24F8N6O2
null
null
4-{[3-(4-fluorophenyl)-5-methyl-1H-1,2,4-triazol-1-yl]methyl}-2-(trifluoromethyl)pyridine; N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide
null
null
null
InChI=1S/C24H13ClF6N6O7S/c1-3-4-12-14(15-33-21(44-36-15)24(29,30)31)35-37(17-13(25)7-11(8-32-17)23(26,27)28)16(12)34-22(40)43-20(19(39)41-2)42-18(38)10-5-6-45-9-10/h5-9,20H,1-2H3,(H,34,40)
AWJYFEQNCBARCC-UHFFFAOYSA-N
COC(=O)C(OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)C1=NOC(=N1)C(F)(F)F)OC(=O)C1=CSC=C1
C24H13ClF6N6O7S
null
null
methyl 2-[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(prop-1-yn-1-yl)-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-5-yl}carbamoyl)oxy]-2-(thiophene-3-carbonyloxy)acetate
null
null
null
InChI=1S/C23H36Cl2O5/c1-4-28-21(26)10-7-17-13(2)16-6-9-20(14(3)22(16)30-23(17)27)29-12-15-5-8-18(24)19(25)11-15/h13-20,22H,4-12H2,1-3H3
AWJYPWHOWYQIIG-UHFFFAOYSA-N
CCOC(=O)CCC1C(C)C2CCC(OCC3CCC(Cl)C(Cl)C3)C(C)C2OC1=O
C23H36Cl2O5
null
null
ethyl 3-{7-[(3,4-dichlorocyclohexyl)methoxy]-4,8-dimethyl-2-oxo-octahydro-2H-1-benzopyran-3-yl}propanoate
null
null
null
InChI=1S/C22H25F2NO5/c1-5-28-25-9-12-8-22(4)17-16(20(12)30-22)18(26)15(19(17)27)14-11(3)6-10(2)7-13(14)29-21(23)24/h6-7,9,12,16-17,20-21,26H,5,8H2,1-4H3
AWKBQEUMHQZRNY-UHFFFAOYSA-N
CCON=CC1CC2(C)OC1C1C2C(=O)C(=C1O)C1=C(OC(F)F)C=C(C)C=C1C
C22H25F2NO5
CCON=CC1CC2(C)OC1C1C2C(=O)C(=C1O)C1=C(OC(F)F)C=C(C)C=C1C
null
4-[2-(difluoromethoxy)-4,6-dimethylphenyl]-8-[(ethoxyimino)methyl]-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C19H19ClN6O2S/c1-10(25-17(27)13-5-12(11-3-4-11)6-14(20)7-13)16-23-9-24-26(16)19-22-8-15(29-19)18(28)21-2/h5-11H,3-4H2,1-2H3,(H,21,28)(H,25,27)/t10-/m0/s1
AWKDGIKBLJCFKL-JTQLQIEISA-N
C[C@@H](C1=NC=NN1C2=NC=C(S2)C(=O)NC)NC(=O)C3=CC(=CC(=C3)C4CC4)Cl
C19H19ClN6O2S
CC(C1=NC=NN1C2=NC=C(S2)C(=O)NC)NC(=O)C3=CC(=CC(=C3)C4CC4)Cl
2-[5-[(1S)-1-[(3-chloro-5-cyclopropylbenzoyl)amino]ethyl]-1,2,4-triazol-1-yl]-N-methyl-1,3-thiazole-5-carboxamide
2-{5-[(1S)-1-[(3-chloro-5-cyclopropylphenyl)formamido]ethyl]-1H-1,2,4-triazol-1-yl}-N-methyl-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C21H23FN2O3S/c1-12-7-14(3)15(8-13(12)2)11-28(26,27)23-18-9-16-19(10-17(18)22)24(4)20(25)21(16)5-6-21/h7-10,23H,5-6,11H2,1-4H3
AWKFJFOERVZKRI-UHFFFAOYSA-N
CN1C(=O)C2(CC2)C2=CC(N[S](=O)(=O)CC3=C(C)C=C(C)C(C)=C3)=C(F)C=C12
C21H23FN2O3S
null
null
N-{6'-fluoro-1'-methyl-2'-oxo-1',2'-dihydrospiro[cyclopropane-1,3'-indol]-5'-yl}-1-(2,4,5-trimethylphenyl)methanesulfonamide
null
null
null
InChI=1S/C28H30N2O6/c1-16-17(2)26-23(18(3)25(16)35-19(4)31)12-13-28(5,36-26)15-34-22-9-7-21(8-10-22)30-27(33)20-6-11-24(32)29-14-20/h6-11,14H,12-13,15H2,1-5H3,(H,29,32)(H,30,33)
AWKGPVKHVFLHPJ-UHFFFAOYSA-N
CC1=C(C(=C(C2=C1OC(CC2)(C)COC3=CC=C(C=C3)NC(=O)C4=CNC(=O)C=C4)C)OC(=O)C)C
C28H30N2O6
CC1=C(C(=C(C2=C1OC(CC2)(C)COC3=CC=C(C=C3)NC(=O)C4=CNC(=O)C=C4)C)OC(=O)C)C
[2,5,7,8-tetramethyl-2-[[4-[(6-oxo-1H-pyridine-3-carbonyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
2,5,7,8-tetramethyl-2-{[4-(6-oxo-1,6-dihydropyridine-3-amido)phenoxy]methyl}-3,4-dihydro-2H-1-benzopyran-6-yl acetate
null
null
null
InChI=1S/C22H24BrClN4O5/c1-5-31-27-21(33-19-13-9-11-17(24)20(19)23)15(3)26-25-14-16-10-7-8-12-18(16)28(32-6-2)22(29)30-4/h7-14H,5-6H2,1-4H3/b25-14+,26-15+,27-21-
AWKKRBGTQPVFQU-CQURPROOSA-N
CCO\N=C(/OC1=C(Br)C(Cl)=CC=C1)\C(\C)=N\N=C\C1=C(C=CC=C1)N(OCC)C(=O)OC
C22H24BrClN4O5
null
null
2-bromo-3-chlorophenyl (Z,2E)-N-ethoxy-2-[(E)-2-({2-[ethoxy(methoxycarbonyl)amino]phenyl}methylidene)hydrazin-1-ylidene]propanimidate
null
null
null
InChI=1S/C23H24BrClN2O4/c1-6-13-9-8-10-15-14(13)11-12-16(25)17(15)18-19(30-22(29)31-23(3,4)5)20(24)26-27(7-2)21(18)28/h8-12H,6-7H2,1-5H3
AWKOOSRFECUPRL-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)OC(C)(C)C)=C(C1=O)C1=C(Cl)C=CC2=C1C=CC=C2CC
C23H24BrClN2O4
null
null
3-bromo-5-(2-chloro-5-ethylnaphthalen-1-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl tert-butyl carbonate
null
null
null
InChI=1S/C62H64O18P4/c63-41-58-59(77-81(64,68-42-50-25-9-1-10-26-50)69-43-51-27-11-2-12-28-51)60(78-82(65,70-44-52-29-13-3-14-30-52)71-45-53-31-15-4-16-32-53)61(79-83(66,72-46-54-33-17-5-18-34-54)73-47-55-35-19-6-20-36-55)62(76-58)80-84(67,74-48-56-37-21-7-22-38-56)75-49-57-39-23-8-24-40-57/h1-40,58-63H,41-49H2/t58-,59...
AWKRAVWTLPEISW-WXJVZXQRSA-N
OC[C@H]1O[C@@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@@H](O[P](=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)[C@H]1O[P](=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1
C62H64O18P4
OCC1OC(OP(=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C(OP(=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C(OP(=O)(OCC2=CC=CC=C2)OCC2=CC=CC=C2)C1OP(=O)(OCC1=CC=CC=C1)OCC1=CC=CC=C1
null
dibenzyl (2S,3R,4S,5S,6R)-3,4,5-tri{[bis(benzyloxy)phosphoryl]oxy}-6-(hydroxymethyl)oxan-2-yl phosphate
null
null
null
InChI=1S/C21H31N5O2/c1-14(27)25-9-7-15(8-10-25)13-18-19-16-5-3-4-6-17(16)23-21(22)20(19)24-26(18)11-12-28-2/h15H,3-13H2,1-2H3,(H2,22,23)
AWKREKTXTIFKDS-UHFFFAOYSA-N
COCCN1N=C2C(=C1CC1CCN(CC1)C(C)=O)C1=C(CCCC1)N=C2N
C21H31N5O2
null
null
1-(4-{[4-amino-2-(2-methoxyethyl)-2H,6H,7H,8H,9H-pyrazolo[3,4-c]quinolin-1-yl]methyl}piperidin-1-yl)ethan-1-one
null
null
null
InChI=1S/C31H34Cl2N2O4/c1-28(2,3)35(22-14-15-22)18-29(36)17-23(19-8-6-5-7-9-19)30(20-10-12-21(32)13-11-20)31(29,37)26-24(39-30)16-25(33)34-27(26)38-4/h5-13,16,22-23,36-37H,14-15,17-18H2,1-4H3/t23-,29-,30-,31-/m0/s1
AWKRMVJOIDAONA-IAURBROLSA-N
COC1=C2C(O[C@]3([C@@H](C[C@](O)(CN(C4CC4)C(C)(C)C)[C@@]23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(Cl)=N1
C31H34Cl2N2O4
COC1=C2C(OC3(C(CC(O)(CN(C4CC4)C(C)(C)C)C23O)C2=CC=CC=C2)C2=CC=C(Cl)C=C2)=CC(Cl)=N1
null
(2S,3S,5S,6R)-3-{[tert-butyl(cyclopropyl)amino]methyl}-10-chloro-6-(4-chlorophenyl)-12-methoxy-5-phenyl-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-2,3-diol
null
null
null
InChI=1S/C46H84N14O12/c1-6-26(4)37(46(71)72)60-45(70)34(24-36(51)62)59-42(67)31(16-9-12-20-49)56-44(69)33(23-35(50)61)58-41(66)30(15-8-11-19-48)54-40(65)29(14-7-10-18-47)55-43(68)32(22-25(2)3)57-38(63)27(5)53-39(64)28-17-13-21-52-28/h25-34,37,52H,6-24,47-49H2,1-5H3,(H2,50,61)(H2,51,62)(H,53,64)(H,54,65)(H,55,68)(H,56,6...
AWKSNVQWVAJGMV-DWIULORDSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1)C(O)=O
C46H84N14O12
null
null
(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-[(2S)-4-methyl-2-[(2S)-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]pentanamido]hexanamido]hexanamido]-3-carbamoylpropanamido]hexanamido]-3-carbamoylpropanamido]-3-methylpentanoic acid
null
null
null
InChI=1S/C17H9F10N7O6S2/c1-2-41(36,37)12-10(29-13-28-7(14(18,19)20)3-4-33(12)13)34-11(35)6-5-8(30-31-9(6)32-34)40-42(38,39)17(26,27)15(21,22)16(23,24)25/h3-5H,2H2,1H3,(H,31,32)
AWKTVFMKZDNCNH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(C=CN12)C(F)(F)F)N1NC2=NN=C(O[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F)C=C2C1=O
C17H9F10N7O6S2
null
null
2-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-3-oxo-1H,2H,3H-pyrazolo[3,4-c]pyridazin-5-yl 1,1,2,2,3,3,3-heptafluoropropane-1-sulfonate
null
null
null
InChI=1S/C13H16N2O6/c1-19-11-8-10(15(17)18)12(20-2)7-9(11)13(16)14-3-5-21-6-4-14/h7-8H,3-6H2,1-2H3
AWKUEZIEKJKTAH-UHFFFAOYSA-N
COC1=CC(C(=O)N2CCOCC2)=C(OC)C=C1[N](=O)=O
C13H16N2O6
COC1=CC(=C(C=C1C(=O)N2CCOCC2)OC)[N+](=O)[O-]
(2,5-dimethoxy-4-nitrophenyl)-morpholin-4-ylmethanone
4-(2,5-dimethoxy-4-nitrobenzoyl)morpholine
{"alternativeParents":["CHEMONTID:0004111","CHEMONTID:0000178","CHEMONTID:0003999","CHEMONTID:0002307","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0004612","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0003633","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001167","CHEMONTID:000150...
null
null
InChI=1S/C74H123N25O26/c1-8-36(6)58(99-65(118)42(19-22-50(75)103)88-51(104)31-86-59(112)46(28-34(2)3)96-68(121)56(76)37(7)101)70(123)98-57(35(4)5)69(122)93-41(13-10-26-84-73(79)80)61(114)91-43(20-23-53(106)107)63(116)90-40(12-9-25-83-72(77)78)62(115)95-47(29-38-15-17-39(102)18-16-38)60(113)87-32-52(105)89-48(30-55(110)...
AWKVNIAMLGPBNL-OFEAGYPVSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
C74H123N25O26
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanamido]acetamido}-4-carbamoylbutanamido]-3-methylpentanamido]-3-methylbutanamido]-5-carbamimidamidopentanamido]-4-{[(1S)-4-carbamimidamido-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-carboxybut...
null
null
null
InChI=1S/C12H24OSi/c1-5-6-7-11-8-9-12(10-11)13-14(2,3)4/h5,11-12H,1,6-10H2,2-4H3/t11-,12+/m0/s1
AWLAKKLFNAIMJG-WEUYFXHZSA-N
C[Si](C)(C)O[C@@H]1CC[C@H](CCC=C)C1
C12H24OSi
C[Si](C)(C)OC1CCC(CCC=C)C1
[(1R,3S)-3-but-3-enylcyclopentyl]oxy-trimethylsilane
{[(1R,3S)-3-(but-3-en-1-yl)cyclopentyl]oxy}trimethylsilane
{"alternativeParents":["CHEMONTID:0003200","CHEMONTID:0003998","CHEMONTID:0000323","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004479","intermediateNodes":["CHEMONTID:0004445"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic homomonocyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Tri...
null
null
InChI=1S/C20H12F4N8O2/c1-31-9-25-13-4-2-3-11(15(13)31)18-28-29-19(34-18)27-17(33)10-5-6-12(20(22,23)24)16(14(10)21)32-8-7-26-30-32/h2-9H,1H3,(H,27,29,33)
AWLAYFACVSMZGC-UHFFFAOYSA-N
CN1C=NC2=CC=CC(C3=NN=C(NC(=O)C4=C(F)C(N5C=CN=N5)=C(C=C4)C(F)(F)F)O3)=C12
C20H12F4N8O2
CN1C=NC2=CC=CC(C3=NN=C(NC(=O)C4=C(F)C(N5C=CN=N5)=C(C=C4)C(F)(F)F)O3)=C12
null
2-fluoro-N-[5-(1-methyl-1H-1,3-benzodiazol-7-yl)-1,3,4-oxadiazol-2-yl]-3-(1H-1,2,3-triazol-1-yl)-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C18H21F3N2O3/c1-9-8-11(10(2)22-15(9)18(19,20)21)14(25)13-12(24)6-7-17(3,16(13)26)23(4)5/h8,26H,6-7H2,1-5H3
AWLBBENGAKBZSF-UHFFFAOYSA-N
CN(C)C1(C)CCC(=O)C(C(=O)C2=C(C)N=C(C(C)=C2)C(F)(F)F)=C1O
C18H21F3N2O3
null
null
2-[2,5-dimethyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-(dimethylamino)-3-hydroxy-4-methylcyclohex-2-en-1-one
null
null
null
InChI=1S/C13H16F3N3OS/c1-3-21-6-4-5-10-7-9(8-19(10)2)11-17-12(20-18-11)13(14,15)16/h7-8H,3-6H2,1-2H3
AWLDTTNZUFVPCM-UHFFFAOYSA-N
CCSCCCC1=CC(=CN1C)C1=NOC(=N1)C(F)(F)F
C13H16F3N3OS
null
null
3-{5-[3-(ethylsulfanyl)propyl]-1-methyl-1H-pyrrol-3-yl}-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C62H84N4O12/c1-40(2)12-11-13-41(3)51-26-27-52-50-25-20-45-34-49(30-32-60(45,4)53(50)31-33-61(51,52)5)78-59(73)65-36-55(68)63-35-54(67)64-37-56(69)66-46(38-76-58(72)29-28-57(70)71)39-77-62(42-14-9-8-10-15-42,43-16-21-47(74-6)22-17-43)44-18-23-48(75-7)24-19-44/h8-10,14-24,40-41,46,49-53H,11-13,25-39H2,1-7H3,(H,6...
AWLGGDVFMVGBPL-CHXICTQCSA-N
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)NCC(=O)NCC(=O)NCC(=O)NC(COC(=O)CCC(O)=O)COC(C1=CC=CC=C1)(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1)[C@H](C)CCCC(C)C
C62H84N4O12
null
null
4-{2-[2-(2-{2-[({[(1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}carbonyl)amino]acetamido}acetamido)acetamido]-3-[bis(4-methoxyphenyl)(phenyl)methoxy]propoxy}-4-oxobutanoic acid
null
null
null
InChI=1S/C23H21N5O4/c1-31-20-10-6-16(7-11-20)22(29)27-24-14-18-4-3-5-19(26-18)15-25-28-23(30)17-8-12-21(32-2)13-9-17/h3-15H,1-2H3,(H,27,29)(H,28,30)/b24-14+,25-15+
AWLJPXRFNWOFNW-KOJZRSEWSA-N
COC1=CC=C(C=C1)C(=O)N\N=C\C1=CC=CC(\C=N\NC(=O)C2=CC=C(OC)C=C2)=N1
C23H21N5O4
null
null
4-methoxy-N'-[(1E)-{6-[(1E)-{[(4-methoxyphenyl)formamido]imino}methyl]pyridin-2-yl}methylidene]benzohydrazide
null
null
null
InChI=1S/C39H42BN3O5S/c1-26-22-24-31(25-23-26)49(45,46)43-33-21-15-14-20-32(33)34(27(2)40-47-37(4,5)38(6,7)48-40)39(35(43)29-16-10-8-11-17-29)28(3)41-42(36(39)44)30-18-12-9-13-19-30/h8-25,27,34-35H,1-7H3/t27?,34-,35-,39+/m0/s1
AWLNPPKMNHERCT-FERCYEJPSA-N
CC(B1OC(C)(C)C(C)(C)O1)[C@H]1C2=CC=CC=C2N([C@@H](C2=CC=CC=C2)[C@@]11C(C)=NN(C1=O)C1=CC=CC=C1)[S](=O)(=O)C1=CC=C(C)C=C1
C39H42BN3O5S
null
null
(2'S,4R,4'S)-3-methyl-1'-(4-methylbenzenesulfonyl)-1,2'-diphenyl-4'-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,2',4',5-tetrahydro-1'H-spiro[pyrazole-4,3'-quinolin]-5-one
null
null
null
InChI=1S/C42H25N3/c1-2-12-30-29(9-1)25-37-33-14-4-3-13-32(33)34-19-18-31(40(30)41(34)37)28-11-7-10-26(23-28)27-17-20-38-36(24-27)35-15-8-22-44-42(35)45(38)39-16-5-6-21-43-39/h1-25H
AWLUNWJPDOXADN-UHFFFAOYSA-N
C1=CC=C(N=C1)N1C2=CC=C(C=C2C2=CC=CN=C12)C1=CC=CC(=C1)C1=CC=C2C3=CC=CC=C3C3=C2C1=C1C=CC=CC1=C3
C42H25N3
null
null
2-[6-(3-{benzo[b]fluoranthen-1-yl}phenyl)-9H-pyrido[2,3-b]indol-9-yl]pyridine
null
null
null
InChI=1S/C45H76N16O17/c1-20(2)13-27(39(72)53-24(7-6-12-51-45(48)49)36(69)57-28(14-23-15-50-19-52-23)40(73)60-31(18-64)44(77)78)56-42(75)30(17-63)59-37(70)26(9-11-33(66)67)55-43(76)34(21(3)4)61-38(71)25(8-10-32(47)65)54-41(74)29(16-62)58-35(68)22(5)46/h15,19-22,24-31,34,62-64H,6-14,16-18,46H2,1-5H3,(H2,47,65)(H,50,52)(H...
AWLZWVYNDSOYBE-DMNKEBTDSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(O)=O
C45H76N16O17
null
null
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-aminopropanamido]-3-hydroxypropanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-4-{[(1S)-1-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-carboxy-2-hydroxyethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbam...
null
null
null
InChI=1S/C12H14O3/c1-9-2-4-10(5-3-9)11(13)6-12(14)7-15-8-12/h2-5,14H,6-8H2,1H3
AWMANBBSADQNNJ-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)CC1(O)COC1
C12H14O3
null
null
2-(3-hydroxyoxetan-3-yl)-1-(4-methylphenyl)ethan-1-one
null
null
null
InChI=1S/C23H29NOS/c1-18-12-14-19(15-13-18)26-17-9-5-4-8-16-23(2)20-10-6-7-11-21(20)24(3)22(23)25/h6-7,10-15H,4-5,8-9,16-17H2,1-3H3
AWMJKZYRVAACHB-UHFFFAOYSA-N
CN1C(=O)C(C)(CCCCCCSC2=CC=C(C)C=C2)C2=CC=CC=C12
C23H29NOS
null
null
1,3-dimethyl-3-{6-[(4-methylphenyl)sulfanyl]hexyl}-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C21H19F3N2O2S2/c1-5-13-6-7-14-8-9-16(30-21(22,23)24)17(15(14)10-13)18-19(28-12(3)27)11(2)25-26(4)20(18)29/h6-10H,5H2,1-4H3
AWMJTFXQHXTHKG-UHFFFAOYSA-N
CCC1=CC2=C(C=C1)C=CC(SC(F)(F)F)=C2C1=C(OC(C)=O)C(C)=NN(C)C1=S
C21H19F3N2O2S2
null
null
5-{7-ethyl-2-[(trifluoromethyl)sulfanyl]naphthalen-1-yl}-1,3-dimethyl-6-sulfanylidene-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C23H21F3N6O3/c1-14(2)16-7-5-9-19(32-22(33)30(4)28-29-32)17(16)13-34-21-11-12-31(27-21)18-8-6-10-20(15(18)3)35-23(24,25)26/h5-12H,1,13H2,2-4H3
AWMJUZVSFPBQRP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NN(C=C2)C2=C(C)C(OC(F)(F)F)=CC=C2)C(=CC=C1)C(C)=C
C23H21F3N6O3
null
null
1-methyl-4-{2-[({1-[2-methyl-3-(trifluoromethoxy)phenyl]-1H-pyrazol-3-yl}oxy)methyl]-3-(prop-1-en-2-yl)phenyl}-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H20O3S/c1-3-4-7-18(15)11(2)8-12-5-6-13-14(9-12)17-10-16-13/h5-6,9,11H,3-4,7-8,10H2,1-2H3
AWMPDKNQLDFUQY-UHFFFAOYSA-N
CCCC[S](=O)C(C)CC1=CC=C2OCOC2=C1
C14H20O3S
CCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2
5-(2-butylsulfinylpropyl)-1,3-benzodioxole
5-[2-(butane-1-sulfinyl)propyl]-2H-1,3-benzodioxole
{"alternativeparents":["CHEMONTID:0002448","CHEMONTID:0000491","CHEMONTID:0003130","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0000296","directparent":"CHEMONTID:0000296","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic heteropol...
{"ch":1,"us":2}
null
InChI=1S/C17H18F2N2O2S/c1-11(2)24-7-6-17(19)15-12(10-22-17)4-3-5-14(15)23-16-20-8-13(18)9-21-16/h3-5,8-9,11H,6-7,10H2,1-2H3
AWMWBPOZDRKKKD-UHFFFAOYSA-N
CC(C)SCCC1(F)OCC2=CC=CC(OC3=NC=C(F)C=N3)=C12
C17H18F2N2O2S
null
null
5-fluoro-2-({3-fluoro-3-[2-(propan-2-ylsulfanyl)ethyl]-1,3-dihydro-2-benzofuran-4-yl}oxy)pyrimidine
null
null
null
InChI=1S/C16H18N2.C6H3N3O6/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-10H,11-14H2;1-3H
AWMXWYKKZHPBTJ-UHFFFAOYSA-N
O=[N](=O)C1=CC(=CC(=C1)[N](=O)=O)[N](=O)=O.C1CN(CCN1C1=CC=CC=C1)C1=CC=CC=C1
C22H21N5O6
O=N(=O)C1=CC(=CC(=C1)N(=O)=O)N(=O)=O.C1CN(CCN1C1=CC=CC=C1)C1=CC=CC=C1
null
1,3,5-trinitrobenzene; 1,4-diphenylpiperazine
null
null
null
InChI=1S/C26H30F2N6O3/c1-7-17-23(29-32(5)25(17)36-8-2)19-12-16(4)22(13-15(19)3)37-14-20-18(24(27)28)10-9-11-21(20)34-26(35)33(6)30-31-34/h9-13,24H,7-8,14H2,1-6H3
AWMXXNMBFRXXDJ-UHFFFAOYSA-N
CCOC1=C(CC)C(=NN1C)C1=C(C)C=C(OCC2=C(C=CC=C2C(F)F)N2N=NN(C)C2=O)C(C)=C1
C26H30F2N6O3
null
null
1-[3-(difluoromethyl)-2-{[4-(5-ethoxy-4-ethyl-1-methyl-1H-pyrazol-3-yl)-2,5-dimethylphenoxy]methyl}phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H32ClN3O5/c1-36-21-7-4-6-19(15-21)18-9-12-30(13-10-18)27(34)23-16-25(32)31(14-11-22(23)26(33)29-35)17-20-5-2-3-8-24(20)28/h2-8,15,18,22-23,35H,9-14,16-17H2,1H3,(H,29,33)/t22-,23-/m0/s1
AWMYKUREJDMFLG-GOTSBHOMSA-N
COC1=CC=CC(=C1)C1CCN(CC1)C(=O)[C@H]1CC(=O)N(CC2=C(Cl)C=CC=C2)CC[C@@H]1C(=O)NO
C27H32ClN3O5
null
null
(4S,5S)-1-[(2-chlorophenyl)methyl]-N-hydroxy-5-[4-(3-methoxyphenyl)piperidine-1-carbonyl]-7-oxoazepane-4-carboxamide
null
null
null
InChI=1S/C24H17Cl2F2NO2/c25-16-8-9-19(23(28)13-16)18(21(14-29)15-4-3-5-17(27)12-15)10-11-31-24(30)20-6-1-2-7-22(20)26/h1-9,12-13,18,21H,10-11H2/t18-,21+/m0/s1
AWNBNMYCHMRLMR-GHTZIAJQSA-N
FC1=CC=CC(=C1)[C@@H](C#N)[C@@H](CCOC(=O)C1=C(Cl)C=CC=C1)C1=C(F)C=C(Cl)C=C1
C24H17Cl2F2NO2
null
null
(3R,4S)-3-(4-chloro-2-fluorophenyl)-4-cyano-4-(3-fluorophenyl)butyl 2-chlorobenzoate
null
null
null
InChI=1S/C16H10F3N3O2S/c1-9-6-11(14(23)10-7-12(25-8-10)16(17,18)19)21-22(15(9)24)13-4-2-3-5-20-13/h2-8H,1H3
AWNCYTLYUVASRD-UHFFFAOYSA-N
CC1=CC(=NN(C2=CC=CC=N2)C1=O)C(=O)C1=CSC(=C1)C(F)(F)F
C16H10F3N3O2S
null
null
4-methyl-2-(pyridin-2-yl)-6-[5-(trifluoromethyl)thiophene-3-carbonyl]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C13H12O4S4/c14-20(15,12-7-3-1-4-8-12)18-11-19-21(16,17)13-9-5-2-6-10-13/h1-10H,11H2
AWNFAQWOKXCZGF-UHFFFAOYSA-N
O=[S](=O)(SCS[S](=O)(=O)C1=CC=CC=C1)C1=CC=CC=C1
C13H12O4S4
null
null
[({[(benzenesulfonyl)sulfanyl]methyl}sulfanyl)sulfonyl]benzene
null
null
null
InChI=1S/C23H28F4N2O3S.ClH/c1-3-32-21-14-19(24)8-9-20(21)17-10-12-29(13-11-17)15-16-4-6-18(7-5-16)22(23(25,26)27)28-33(2,30)31;/h4-9,14,17,22,28H,3,10-13,15H2,1-2H3;1H/t22-;/m0./s1
AWNGIGBKFRKOPT-FTBISJDPSA-N
CCOC1=C(C=CC(=C1)F)C2CCN(CC2)CC3=CC=C(C=C3)[C@@H](C(F)(F)F)NS(=O)(=O)C.Cl
C23H29ClF4N2O3S
CCOC1=C(C=CC(=C1)F)C2CCN(CC2)CC3=CC=C(C=C3)C(C(F)(F)F)NS(=O)(=O)C.Cl
N-[(1S)-1-[4-[[4-(2-ethoxy-4-fluorophenyl)piperidin-1-yl]methyl]phenyl]-2,2,2-trifluoroethyl]methanesulfonamide;hydrochloride
N-[(1S)-1-(4-{[4-(2-ethoxy-4-fluorophenyl)piperidin-1-yl]methyl}phenyl)-2,2,2-trifluoroethyl]methanesulfonamide hydrochloride
null
{"us":2}
null
InChI=1S/C16H10BrCl2N3O2/c17-15-13(24-9-10-1-6-14(19)20-7-10)8-21-22(16(15)23)12-4-2-11(18)3-5-12/h1-8H,9H2
AWNOERBWJXKBJV-UHFFFAOYSA-N
ClC1=CC=C(C=C1)N1N=CC(OCC2=CN=C(Cl)C=C2)=C(Br)C1=O
C16H10BrCl2N3O2
ClC1=CC=C(C=C1)N1N=CC(OCC2=CN=C(Cl)C=C2)=C(Br)C1=O
null
4-bromo-2-(4-chlorophenyl)-5-[(6-chloropyridin-3-yl)methoxy]-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C29H22N2O3/c1-33-23-17-18-24(34-2)26(29(32)20-13-7-4-8-14-20)25(23)28-27(19-11-5-3-6-12-19)30-21-15-9-10-16-22(21)31-28/h3-18H,1-2H3
AWNQTHFINQSVDR-UHFFFAOYSA-N
COC1=CC=C(OC)C(C2=NC3=C(C=CC=C3)N=C2C2=CC=CC=C2)=C1C(=O)C1=CC=CC=C1
C29H22N2O3
null
null
2-(2-benzoyl-3,6-dimethoxyphenyl)-3-phenylquinoxaline
null
null
null
InChI=1S/C20H12ClF5N4O5/c21-11-3-10(6-27)16(23)15(4-11)35-17-18(20(24,25)26)28-9-29(19(17)32)8-14-13(22)5-12(7-30(14)33)34-2-1-31/h3-5,7,9,31H,1-2,8H2
AWNSBUBGILZQLU-UHFFFAOYSA-N
C1=C(C=C(C(=C1C#N)F)OC2=C(N=CN(C2=O)CC3=C(C=C(C=[N+]3[O-])OCCO)F)C(F)(F)F)Cl
C20H12ClF5N4O5
C1=C(C=C(C(=C1C#N)F)OC2=C(N=CN(C2=O)CC3=C(C=C(C=[N+]3[O-])OCCO)F)C(F)(F)F)Cl
5-chloro-2-fluoro-3-[1-[[3-fluoro-5-(2-hydroxyethoxy)-1-oxidopyridin-1-ium-2-yl]methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
5-chloro-2-fluoro-3-[(1-{[3-fluoro-5-(2-hydroxyethoxy)-1-oxo-1λ⁵-pyridin-2-yl]methyl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyrimidin-5-yl)oxy]benzonitrile
null
null
null
InChI=1S/2C15H24O.C13H8O.2C6H18N3OP.Sm/c2*1-10-8-11(14(2,3)4)13(16)12(9-10)15(5,6)7;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;2*1-7(2)11(10,8(3)4)9(5)6;/h2*8-9,16H,1-7H3;1-8H;2*1-6H3;/q;;;;;+2/p-2
AWNSWPLFOQGBCP-UHFFFAOYSA-L
CN(C)[P](=[O][Sm++]([O-]C1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C)([O-]C1=C(C=C(C)C=C1C(C)(C)C)C(C)(C)C)([O]=C1C2=CC=CC=C2C2=CC=CC=C12)[O]=[P](N(C)C)(N(C)C)N(C)C)(N(C)C)N(C)C
C55H90N6O5P2Sm
null
null
null
null
null
null
InChI=1S/C26H39N3.ClH/c1-19(16-20-8-12-22(13-9-20)25(2,3)4)17-28-24(27)29-18-21-10-14-23(15-11-21)26(5,6)7;/h8-15,19H,16-18H2,1-7H3,(H3,27,28,29);1H
AWNVLNQCUYKTNA-UHFFFAOYSA-N
Cl.CC(CNC(=N)NCC1=CC=C(C=C1)C(C)(C)C)CC1=CC=C(C=C1)C(C)(C)C
C26H40ClN3
null
null
N'-[3-(4-tert-butylphenyl)-2-methylpropyl]-N-[(4-tert-butylphenyl)methyl]guanidine hydrochloride
null
null
null
InChI=1S/C15H18N2O3/c18-15(19)14-10-11-9-12(3-4-13(11)16-14)20-8-2-7-17-5-1-6-17/h3-4,9-10,16H,1-2,5-8H2,(H,18,19)
AWNVRTQETRRRAU-UHFFFAOYSA-N
C1CN(C1)CCCOC2=CC3=C(C=C2)NC(=C3)C(=O)O
C15H18N2O3
C1CN(C1)CCCOC2=CC3=C(C=C2)NC(=C3)C(=O)O
5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
5-[3-(azetidin-1-yl)propoxy]-1H-indole-2-carboxylic acid
null
null
null
InChI=1S/C13H10ClN3O2S/c1-19-9-4-2-3-8(5-9)6-11(18)16-13-17-12(14)10(7-15)20-13/h2-5H,6H2,1H3,(H,16,17,18)
AWNVWLUBNNDRIL-UHFFFAOYSA-N
COC1=CC=CC(CC(=O)NC2=NC(Cl)=C(S2)C#N)=C1
C13H10ClN3O2S
null
null
N-(4-chloro-5-cyano-1,3-thiazol-2-yl)-2-(3-methoxyphenyl)acetamide
null
null
null
InChI=1S/C20H18F2N6S/c1-19(2,28-13-23-12-25-28)17(27-26-15-5-3-14(21)4-6-15)18-24-11-16(29-18)7-8-20(22)9-10-20/h3-6,11-13,26H,9-10H2,1-2H3
AWNWXFBUFGCPCM-UHFFFAOYSA-N
CC(C)(N1C=NC=N1)C(=NNC1=CC=C(F)C=C1)C1=NC=C(S1)C#CC1(F)CC1
C20H18F2N6S
null
null
1-(1-{5-[2-(1-fluorocyclopropyl)ethynyl]-1,3-thiazol-2-yl}-1-[2-(4-fluorophenyl)hydrazin-1-ylidene]-2-methylpropan-2-yl)-1H-1,2,4-triazole
null
null
null