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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/C21H25N3O3/c25-18-6-5-17(19(26)23-18)24-12-15-14(20(24)27)3-1-4-16(15)22-11-13-9-21(10-13)7-2-8-21/h1,3-4,13,17,22H,2,5-12H2,(H,23,25,26)
ANXOPEUUCJDWEN-UHFFFAOYSA-N
C1CC2(C1)CC(C2)CNC3=CC=CC4=C3CN(C4=O)C5CCC(=O)NC5=O
C21H25N3O3
C1CC2(C1)CC(C2)CNC3=CC=CC4=C3CN(C4=O)C5CCC(=O)NC5=O
3-[3-oxo-7-(spiro[3.3]heptan-2-ylmethylamino)-1H-isoindol-2-yl]piperidine-2,6-dione
3-{1-oxo-4-[({spiro[3.3]heptan-2-yl}methyl)amino]-2,3-dihydro-1H-isoindol-2-yl}piperidine-2,6-dione
null
null
null
InChI=1S/C46H30N6/c1-4-14-32(15-5-1)43-49-44(33-16-6-2-7-17-33)51-45(50-43)52-30-37(36-20-10-11-23-40(36)52)31-24-26-35(27-25-31)46(34-18-8-3-9-19-34)38-21-12-28-47-41(38)42-39(46)22-13-29-48-42/h1-30H
ANXPZPMLAJXASD-UHFFFAOYSA-N
C1=C(C2=CC=CC=C2N1C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1(C2=CC=CN=C2C2=NC=CC=C12)C1=CC=CC=C1
C46H30N6
null
null
8-{4-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-1H-indol-3-yl]phenyl}-8-phenyl-3,13-diazatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene
null
null
null
InChI=1S/C26H33F2N5O3S/c1-6-8-10-21(29-36-17(3)7-2)18-13-14-23(19(15-18)25(27)28)35-16-20-22(11-9-12-24(20)37-5)33-26(34)32(4)30-31-33/h9,11-15,17,25H,6-8,10,16H2,1-5H3
ANXUVVQHUICEPQ-UHFFFAOYSA-N
CCCCC(=NOC(C)CC)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C26H33F2N5O3S
null
null
1-{2-[(4-{1-[(butan-2-yloxy)imino]pentyl}-2-(difluoromethyl)phenoxy)methyl]-3-(methylsulfanyl)phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H12F3N5O2/c1-10-8-25(9-22-10)14-5-11(4-12(6-14)18(19,20)21)17-23-15-3-2-13(26(27)28)7-16(15)24-17/h2-9H,1H3,(H,23,24)
ANXVDSWATWQCBL-UHFFFAOYSA-N
CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
C18H12F3N5O2
CC1=CN(C=N1)C2=CC(=CC(=C2)C(F)(F)F)C3=NC4=C(N3)C=C(C=C4)[N+](=O)[O-]
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
2-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-1,3-benzodiazole
null
null
null
InChI=1S/C23H20F6N6O2S/c1-11-8-17(38-10-13-15(24)6-5-7-16(13)35-22(36)34(3)31-32-35)14(23(27,28)29)9-12(11)18-19(20(25)26)30-33(2)21(18)37-4/h5-9,20H,10H2,1-4H3
ANXWTSPWRCECSC-UHFFFAOYSA-N
COC1=C(C(=NN1C)C(F)F)C1=CC(=C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)C=C1C)C(F)(F)F
C23H20F6N6O2S
null
null
1-{2-[({4-[3-(difluoromethyl)-5-methoxy-1-methyl-1H-pyrazol-4-yl]-5-methyl-2-(trifluoromethyl)phenyl}sulfanyl)methyl]-3-fluorophenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H31FN4/c26-25-11-19-8-20(12-25)10-24(9-19,15-25)16-27-23-21-6-7-30(14-22(21)28-17-29-23)13-18-4-2-1-3-5-18/h1-5,17,19-20H,6-16H2,(H,27,28,29)
ANXXXCJVCCSQKT-UHFFFAOYSA-N
C1CN(CC2=C1C(=NC=N2)NCC34CC5CC(C3)CC(C5)(C4)F)CC6=CC=CC=C6
C25H31FN4
C1CN(CC2=C1C(=NC=N2)NCC34CC5CC(C3)CC(C5)(C4)F)CC6=CC=CC=C6
7-benzyl-N-[(3-fluoro-1-adamantyl)methyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
7-benzyl-N-[(3-fluoroadamantan-1-yl)methyl]-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000185","CHEMONTID:0002673","CHEMONTID:0002458","CHEMONTID:0003899","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:0001027"],"substituents":["Pyridopyrimidine...
{"us":1}
null
InChI=1S/C65H96N16O19/c1-9-34(7)53(81-60(94)45(26-49(68)85)76-62(96)52(33(5)6)79-59(93)41(22-32(3)4)73-61(95)47(30-82)78-58(92)44(71-50(86)28-66)25-38-29-69-31-70-38)63(97)75-43(24-37-16-18-39(83)19-17-37)57(91)74-42(23-36-14-12-11-13-15-36)56(90)72-40(20-21-48(67)84)55(89)80-54(35(8)10-2)64(98)77-46(65(99)100)27-51(87...
ANXYTCRPTAADKI-CTYIRKFJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CC(O)=O)C(O)=O
C65H96N16O19
null
null
(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-(1H-imidazol-5-yl)propanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-3-methylpentanamido]-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-4-carbamoylbut...
null
null
null
InChI=1S/C15H18N2O2/c1-3-12(2)19-14-9-16-11-17-15(14)18-10-13-7-5-4-6-8-13/h4-9,11-12H,3,10H2,1-2H3
ANXYUFVVUWHIIY-UHFFFAOYSA-N
CCC(C)OC1=CN=CN=C1OCC1=CC=CC=C1
C15H18N2O2
null
null
4-(benzyloxy)-5-(butan-2-yloxy)pyrimidine
null
null
null
InChI=1S/C20H18N2O/c1-15-20(14-8-13-18(20)16-9-4-2-5-10-16)19(23)22(21-15)17-11-6-3-7-12-17/h2-13,18H,14H2,1H3/t18-,20-/m0/s1
ANYCBRDGWSCKCG-ICSRJNTNSA-N
CC1=NN(C(=O)[C@@]11CC=C[C@H]1C1=CC=CC=C1)C1=CC=CC=C1
C20H18N2O
null
null
(5R,6S)-4-methyl-2,6-diphenyl-2,3-diazaspiro[4.4]nona-3,7-dien-1-one
null
null
null
InChI=1S/C20H20N4O2/c1-24(2)20(25)14-6-4-13(5-7-14)17-10-16(12-23-19(17)21)15-8-9-18(26-3)22-11-15/h4-12H,1-3H3,(H2,21,23)
ANYCEROHSHOSMH-UHFFFAOYSA-N
COC1=NC=C(C=C1)C1=CC(=C(N)N=C1)C1=CC=C(C=C1)C(=O)N(C)C
C20H20N4O2
null
null
4-{6-amino-6'-methoxy-[3,3'-bipyridin]-5-yl}-N,N-dimethylbenzamide
null
null
null
InChI=1S/C25H29NO4/c1-18(2)29-24(27)23(25(28)30-19(3)4)26-22(21-15-9-6-10-16-21)17-11-14-20-12-7-5-8-13-20/h5-16,18-19,22H,17H2,1-4H3/b14-11+/t22-/m0/s1
ANYHGQAEOARFLQ-FZNBYNMYSA-N
CC(C)OC(=O)C(=N[C@@H](C\C=C\C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OC(C)C
C25H29NO4
null
null
1,3-bis(propan-2-yl) 2-{[(1S,3E)-1,4-diphenylbut-3-en-1-yl]imino}propanedioate
null
null
null
InChI=1S/C13H13NO4/c1-16-11-3-7-8-5-18-6-9(8)13(15)14-10(7)4-12(11)17-2/h3-4H,5-6H2,1-2H3,(H,14,15)
ANYJEZXCZXTHRL-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C3=C(COC3)C(=O)N2)OC
C13H13NO4
COC1=C(C=C2C(=C1)C3=C(COC3)C(=O)N2)OC
7,8-dimethoxy-3,5-dihydro-1H-furo[3,4-c]quinolin-4-one
7,8-dimethoxy-1H,3H,4H,5H-furo[3,4-c]quinolin-4-one
null
null
null
InChI=1S/C40H74N14O12/c1-20(2)16-26(51-34(60)24(12-13-28(43)56)49-29(57)17-47-33(59)23(42)10-9-15-46-40(44)45)35(61)54-32(22(5)6)38(64)52-27(19-55)36(62)53-31(21(3)4)37(63)48-18-30(58)50-25(39(65)66)11-7-8-14-41/h20-27,31-32,55H,7-19,41-42H2,1-6H3,(H2,43,56)(H,47,59)(H,48,63)(H,49,57)(H,50,58)(H,51,60)(H,52,64)(H,53,62...
ANYNJVFPBPXRTL-XAFAIMEYSA-N
CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(O)=O
C40H74N14O12
null
null
(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-carbamoylbutanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanamido]-3-methylbutanamido]acetamido}hexanoic acid
null
null
null
InChI=1S/C22H23Cl2N7O3/c1-5-30-21(24)13(3)19(26-30)15-10-11-18(20(23)25-15)34-12-14-16(8-7-9-17(14)33-6-2)31-22(32)29(4)27-28-31/h7-11H,5-6,12H2,1-4H3
ANYQVRWAKHYSSO-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)N=C(C=C1)C1=NN(CC)C(Cl)=C1C
C22H23Cl2N7O3
null
null
1-[2-({[2-chloro-6-(5-chloro-1-ethyl-4-methyl-1H-pyrazol-3-yl)pyridin-3-yl]oxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C31H42N2O7/c1-5-7-14-33(23-9-11-24(37-4)12-10-23)29(34)19-32-18-25(22-8-13-27-28(17-22)39-16-15-38-27)30(31(35)36)26(32)20-40-21(3)6-2/h8-13,17,21,25-26,30H,5-7,14-16,18-20H2,1-4H3,(H,35,36)/t21?,25-,26+,30-/m1/s1
ANYTZZIKPWFQII-OVCAXXDVSA-N
CCCCN(C(=O)CN1C[C@@H]([C@H]([C@@H]1COC(C)CC)C(O)=O)C1=CC=C2OCCOC2=C1)C1=CC=C(OC)C=C1
C31H42N2O7
null
null
(2R,3R,4S)-2-[(butan-2-yloxy)methyl]-1-{[butyl(4-methoxyphenyl)carbamoyl]methyl}-4-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C16H21N3OS/c17-10-13-12-6-5-7-14(12)21-16(13)18-15(20)11-19-8-3-1-2-4-9-19/h1-9,11H2,(H,18,20)
ANYXNLFLZUGPAX-UHFFFAOYSA-N
C1CCCN(CC1)CC(=O)NC2=C(C3=C(S2)CCC3)C#N
C16H21N3OS
C1CCCN(CC1)CC(=O)NC2=C(C3=C(S2)CCC3)C#N
2-(azepan-1-yl)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
2-(azepan-1-yl)-N-{3-cyano-4H,5H,6H-cyclopenta[b]thiophen-2-yl}acetamide
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0000307","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"wo":1}
null
InChI=1S/C22H23F3N6O4/c1-3-26-21(33)31(14(2)13-32)19-11-15(8-10-30(19)34)18-7-9-27-20(29-18)28-16-5-4-6-17(12-16)35-22(23,24)25/h4-12,14,32H,3,13H2,1-2H3,(H,26,33)(H,27,28,29)
ANYYAAQJIMDMHU-UHFFFAOYSA-N
CCNC(=O)N(C(C)CO)C1=CC(=CC=[N]1=O)C1=NC(NC2=CC(OC(F)(F)F)=CC=C2)=NC=C1
C22H23F3N6O4
null
null
3-ethyl-1-(1-hydroxypropan-2-yl)-1-[1-oxo-4-(2-{[3-(trifluoromethoxy)phenyl]amino}pyrimidin-4-yl)-1λ⁵-pyridin-2-yl]urea
null
null
null
InChI=1S/C25H19BrN6O4S/c26-17-4-3-5-18(15-17)31-11-10-19(29-31)16-8-9-22-23(14-16)36-13-12-30(22)25(33)28-24(37)27-20-6-1-2-7-21(20)32(34)35/h1-11,14-15H,12-13H2,(H2,27,28,33,37)
ANZGQYWQEMBKMQ-UHFFFAOYSA-N
BrC1=CC=CC(=C1)N1C=CC(=N1)C1=CC=C2N(CCOC2=C1)C(=O)NC(=S)NC1=C(C=CC=C1)[N](=O)=O
C25H19BrN6O4S
null
null
3-{7-[1-(3-bromophenyl)-1H-pyrazol-3-yl]-3,4-dihydro-2H-1,4-benzoxazine-4-carbonyl}-1-(2-nitrophenyl)thiourea
null
null
null
InChI=1S/C23H15F4NO5/c1-31-12-8-11(9-13(10-12)32-2)19-18(17-15(24)5-6-16(25)20(17)26)22(29)33-23(19,30)14-4-3-7-28-21(14)27/h3-10,30H,1-2H3
ANZIYTLJVMVMMC-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1)C1=C(C(=O)OC1(O)C1=C(F)N=CC=C1)C1=C(F)C(F)=CC=C1F
C23H15F4NO5
null
null
4-(3,5-dimethoxyphenyl)-5-(2-fluoropyridin-3-yl)-5-hydroxy-3-(2,3,6-trifluorophenyl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C20H15IO2/c21-18-13-11-17(12-14-18)20(22)23-19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H
ANZLIJWFTGLVOO-UHFFFAOYSA-N
IC1=CC=C(C=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
C20H15IO2
IC1=CC=C(C=C1)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
benzhydryl 4-iodobenzoate
diphenylmethyl 4-iodobenzoate
null
{"us":2}
null
InChI=1S/C14H17NO7/c1-21-11(17)7-6-9(14(20)22-2)15-13(19)8-4-3-5-10(16)12(8)18/h3-5,9,16,18H,6-7H2,1-2H3,(H,15,19)/t9-/m0/s1
ANZLXGLSFYRNRZ-VIFPVBQESA-N
COC(=O)CC[C@@H](C(=O)OC)NC(=O)C1=C(C(=CC=C1)O)O
C14H17NO7
COC(=O)CCC(C(=O)OC)NC(=O)C1=C(C(=CC=C1)O)O
dimethyl (2S)-2-[(2,3-dihydroxybenzoyl)amino]pentanedioate
1,5-dimethyl (2S)-2-[(2,3-dihydroxyphenyl)formamido]pentanedioate
{"alternativeParents":["CHEMONTID:0001189","CHEMONTID:0000394","CHEMONTID:0000179","CHEMONTID:0002515","CHEMONTID:0000135","CHEMONTID:0000321","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0003417","CHEMONTID:0000346","CHEMONTID:0003889","CHEMONTID:0003416","CHEMONTID:0001663","CHEMONTID:0001831","CHEMONTID:000415...
null
null
InChI=1S/C15H18F3N3OS/c1-10(7-8-11-5-4-6-12(9-11)22-3)23-14-20-19-13(21(14)2)15(16,17)18/h4-6,9-10H,7-8H2,1-3H3
ANZMQTMOQORBOK-UHFFFAOYSA-N
COC1=CC=CC(CCC(C)SC2=NN=C(N2C)C(F)(F)F)=C1
C15H18F3N3OS
null
null
3-{[4-(3-methoxyphenyl)butan-2-yl]sulfanyl}-4-methyl-5-(trifluoromethyl)-4H-1,2,4-triazole
null
null
null
InChI=1S/C31H30O2P2/c1-26(34(32,28-18-7-3-8-19-28)29-20-9-4-10-21-29)16-15-17-27(2)35(33,30-22-11-5-12-23-30)31-24-13-6-14-25-31/h3-14,18-25H,1-2,15-17H2
ANZRLKKQRMCBPP-UHFFFAOYSA-N
C=C(CCCC(=C)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1)[P](=O)(C1=CC=CC=C1)C1=CC=CC=C1
C31H30O2P2
null
null
{[6-(diphenylphosphoroso)hepta-1,6-dien-2-yl](phenyl)phosphoroso}benzene
null
null
null
InChI=1S/C77H123N19O23S/c1-9-39(4)60(73(114)83-36-58(102)93-61(40(5)10-2)75(116)96-63(43(8)98)76(117)87-50(28-30-59(103)104)68(109)92-55(38-120)77(118)119)94-71(112)52(33-44-19-13-12-14-20-44)90-67(108)49(22-16-18-32-79)85-72(113)54(37-97)91-69(110)53(35-57(82)101)88-64(105)42(7)84-66(107)48(21-15-17-31-78)86-74(115)62...
ANZVJFVHJDEIGR-JDZSFOJFSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CS)C(O)=O
C77H123N19O23S
null
null
(4S)-4-[(2S,3R)-2-[(2S,3S)-2-{2-[(2S,3S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]hexanamido]propanamido]-3-carbamoylpropanamido]-3-hydroxypropanamido]hexanamido]-3-phenylpropanamido]-3-m...
null
null
null
InChI=1S/C18H21N5O4/c1-5-10-23-18(25)13(15(17(21-23)26-4)27-12(24)6-2)14-11-8-7-9-19-16(11)22(3)20-14/h7-9H,5-6,10H2,1-4H3
ANZWFYLXCJIIOH-UHFFFAOYSA-N
CCCN1N=C(OC)C(OC(=O)CC)=C(C2=NN(C)C3=NC=CC=C23)C1=O
C18H21N5O4
null
null
3-methoxy-5-{1-methyl-1H-pyrazolo[3,4-b]pyridin-3-yl}-6-oxo-1-propyl-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C17H19NO3/c1-2-18(10-13-3-6-16(20)7-4-13)11-14-5-8-17(21)15(9-14)12-19/h3-9,12,20-21H,2,10-11H2,1H3
AOAAUKNBCSPSPC-UHFFFAOYSA-N
CCN(CC1=CC=C(O)C=C1)CC1=CC(C=O)=C(O)C=C1
C17H19NO3
null
null
5-({ethyl[(4-hydroxyphenyl)methyl]amino}methyl)-2-hydroxybenzaldehyde
null
null
null
InChI=1S/C27H31FN8O2/c1-15-22(35(5)33-31-15)17-13-19-21(30-14-17)24-25(26(27(2,3)37)32-34(24)4)36(19)23(16-8-11-38-12-9-16)20-18(28)7-6-10-29-20/h6-7,10,13-14,16,23,37H,8-9,11-12H2,1-5H3/i1D3
AOABNCJLYRKHNM-FIBGUPNXSA-N
[2H]C([2H])([2H])C1=C(N(N=N1)C)C2=CC3=C(C4=C(N3C(C5CCOCC5)C6=C(C=CC=N6)F)C(=NN4C)C(C)(C)O)N=C2
C27H31FN8O2
CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3C(C5CCOCC5)C6=C(C=CC=N6)F)C(=NN4C)C(C)(C)O)N=C2
2-[7-[(3-fluoropyridin-2-yl)-(oxan-4-yl)methyl]-3-methyl-10-[3-methyl-5-(trideuteriomethyl)triazol-4-yl]-3,4,7,12-tetrazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaen-5-yl]propan-2-ol
2-{7-[(3-fluoropyridin-2-yl)(oxan-4-yl)methyl]-3-methyl-10-[4-(²H₃)methyl-1-methyl-1H-1,2,3-triazol-5-yl]-3,4,7,12-tetraazatricyclo[6.4.0.0²,⁶]dodeca-1(12),2(6),4,8,10-pentaen-5-yl}propan-2-ol
null
null
null
InChI=1S/C30H27FN8O4/c31-24-13-17(23-7-2-1-4-20(23)15-38-11-10-22(40)16-38)8-9-18(24)14-25(41)27-26(28(32)42)34-37-39(27)21-6-3-5-19(12-21)29-33-30(43)36-35-29/h1-9,12-13,22,40H,10-11,14-16H2,(H2,32,42)(H2,33,35,36,43)/t22-/m1/s1
AOABODIDSQDMMH-JOCHJYFZSA-N
NC(=O)C1=C(N(N=N1)C1=CC(=CC=C1)C1=NNC(=O)N1)C(=O)CC1=C(F)C=C(C=C1)C1=C(CN2CC[C@@H](O)C2)C=CC=C1
C30H27FN8O4
null
null
5-[2-(3-fluoro-2'-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-[1,1'-biphenyl]-4-yl)acetyl]-1-[3-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)phenyl]-1H-1,2,3-triazole-4-carboxamide
null
null
null
InChI=1S/C23H26N4/c1-4-20-26-21-16(2)13-17(3)25-22(21)27(20)14-18-7-9-19(10-8-18)23(15-24)11-5-6-12-23/h7-10,13H,4-6,11-12,14H2,1-3H3
AOABZLXAWPTDNR-UHFFFAOYSA-N
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4(CCCC4)C#N)N=C(C=C2C)C
C23H26N4
CCC1=NC2=C(N1CC3=CC=C(C=C3)C4(CCCC4)C#N)N=C(C=C2C)C
1-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]cyclopentane-1-carbonitrile
1-[4-({2-ethyl-5,7-dimethyl-3H-imidazo[4,5-b]pyridin-3-yl}methyl)phenyl]cyclopentane-1-carbonitrile
null
null
null
InChI=1S/C21H34O4/c1-19-6-4-7-20(2,18(24)25-3)16(19)5-8-21-10-13(14(11-21)12-22)9-15(23)17(19)21/h13-17,22-23H,4-12H2,1-3H3/t13-,14-,15-,16+,17+,19-,20-,21+/m1/s1
AOAFJPDZCFYCLO-VLBJCIPLSA-N
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2[C@@H](C[C@H](C3)[C@H](C4)CO)O)(C)C(=O)OC
C21H34O4
CC12CCCC(C1CCC34C2C(CC(C3)C(C4)CO)O)(C)C(=O)OC
methyl (1S,4S,5R,9R,10R,11R,13S,14S)-11-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
methyl (1S,4S,5R,9R,10R,11R,13S,14S)-11-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.0¹,¹⁰.0⁴,⁹]hexadecane-5-carboxylate
null
null
null
InChI=1S/C18H20ClN3O3S/c19-14-11-20-17(21-12-14)26-15-6-4-5-13-7-9-18(23,16(13)15)8-2-1-3-10-22(24)25/h4-6,11-12,23H,1-3,7-10H2
AOAFZTSLNHFFSM-UHFFFAOYSA-N
OC1(CCCCC[N](=O)=O)CCC2=CC=CC(SC3=NC=C(Cl)C=N3)=C12
C18H20ClN3O3S
null
null
7-[(5-chloropyrimidin-2-yl)sulfanyl]-1-(5-nitropentyl)-2,3-dihydro-1H-inden-1-ol
null
null
null
InChI=1S/C23H22Cl2N2O4.C13H11ClN2O4S/c24-14-7-4-6-13(12-14)20-22(25)26-19(21(30)18-16(28)10-5-11-17(18)29)23(31)27(20)15-8-2-1-3-9-15;1-19-9-6-10(20-2)16-13(15-9)21-8-5-3-4-7(14)11(8)12(17)18/h4,6-7,12,15,28H,1-3,5,8-11H2;3-6H,1-2H3,(H,17,18)
AOAGHSREFVNEES-UHFFFAOYSA-N
COC1=CC(OC)=NC(SC2=C(C(O)=O)C(Cl)=CC=C2)=N1.OC1=C(C(=O)C2=NC(Cl)=C(N(C3CCCCC3)C2=O)C2=CC(Cl)=CC=C2)C(=O)CCC1
C36H33Cl3N4O8S
null
null
2-chloro-6-[(4,6-dimethoxypyrimidin-2-yl)sulfanyl]benzoic acid; 5-chloro-6-(3-chlorophenyl)-1-cyclohexyl-3-(2-hydroxy-6-oxocyclohex-1-ene-1-carbonyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C24H22F4N4O3S2/c1-5-36-22-13(2)21(14(3)35-22)15-9-10-19(17(25)11-15)34-12-16-18(32-23(33)31(4)29-30-32)7-6-8-20(16)37-24(26,27)28/h6-11H,5,12H2,1-4H3
AOALZGOVGSRUIW-UHFFFAOYSA-N
CCSC1=C(C)C(=C(C)O1)C1=CC(F)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C24H22F4N4O3S2
null
null
1-[2-({4-[5-(ethylsulfanyl)-2,4-dimethylfuran-3-yl]-2-fluorophenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C17H13F5N2O4S/c1-27-10-5-3-4-9(12(10)28-2)11-13(25)23-6-7-29-15(23)24(14(11)26)8-16(18,19)17(20,21)22/h3-7H,8H2,1-2H3
AOASYNGVPNVFQF-UHFFFAOYSA-N
COC1=CC=CC([C-]2C(=O)N3C=CSC3=[N+](CC(F)(F)C(F)(F)F)C2=O)=C1OC
C17H13F5N2O4S
null
null
6-(2,3-dimethoxyphenyl)-5,7-dioxo-8-(2,2,3,3,3-pentafluoropropyl)-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C24H21F5N6O2S2/c1-33-23(36)35(32-31-33)17-4-3-5-19(39-24(27,28)29)16(17)12-37-18-9-8-14(10-15(18)13-6-7-13)34-11-20(38-2)30-22(34)21(25)26/h3-5,8-11,13,21H,6-7,12H2,1-2H3
AOAUCEULHSAQAA-UHFFFAOYSA-N
CSC1=CN(C(=N1)C(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
C24H21F5N6O2S2
CSC1=CN(C(=N1)C(F)F)C1=CC(C2CC2)=C(OCC2=C(C=CC=C2SC(F)(F)F)N2N=NN(C)C2=O)C=C1
null
1-[2-({2-cyclopropyl-4-[2-(difluoromethyl)-4-(methylsulfanyl)-1H-imidazol-1-yl]phenoxy}methyl)-3-[(trifluoromethyl)sulfanyl]phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C47H53N3O6/c1-4-5-29-50(34-42(45(51)54-2)33-49(31-37-15-9-6-10-16-37)32-38-17-11-7-12-18-38)47(53)48-44(46(52)55-3)30-36-21-23-40(24-22-36)41-25-27-43(28-26-41)56-35-39-19-13-8-14-20-39/h6-28,42,44H,4-5,29-35H2,1-3H3,(H,48,53)/t42?,44-/m0/s1
AOBCTIPADMWYIF-KANPIIBWSA-N
CCCCN(CC(CN(CC1=CC=CC=C1)CC1=CC=CC=C1)C(=O)OC)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)OC
C47H53N3O6
CCCCN(CC(CN(CC1=CC=CC=C1)CC1=CC=CC=C1)C(=O)OC)C(=O)NC(CC1=CC=C(C=C1)C1=CC=C(OCC2=CC=CC=C2)C=C1)C(=O)OC
null
methyl 3-({[(2S)-3-[4'-(benzyloxy)-[1,1'-biphenyl]-4-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl}(butyl)amino)-2-[(dibenzylamino)methyl]propanoate
null
null
null
InChI=1S/C50H45N3.Pt/c1-31-14-11-15-32(2)46(31)33-21-23-52-45(29-33)43-19-13-18-42-41-17-12-16-40(47(41)53-48(42)43)36-24-34(25-37(26-36)44-20-9-10-22-51-44)35-27-38(49(3,4)5)30-39(28-35)50(6,7)8;/h9-25,27-30H,1-8H3;/q-2;+2
AOBDUEYZWDNQRU-UHFFFAOYSA-N
CC1=C(C(=CC=C1)C)C2=CC(=NC=C2)C3=CC=CC4=C3[N-]C5=C4C=CC=C5C6=[C-]C(=CC(=C6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=CC=N8.[Pt+2]
C50H45N3Pt
CC1=C(C(=CC=C1)C)C2=CC(=NC=C2)C3=CC=CC4=C3[N-]C5=C4C=CC=C5C6=[C-]C(=CC(=C6)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)C8=CC=CC=N8.[Pt+2]
1-[3-(3,5-ditert-butylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]-8-[4-(2,6-dimethylphenyl)-2-pyridinyl]carbazol-9-ide;platinum(2+)
null
null
null
null
InChI=1S/C13H14N4O15S2.2Na/c18-7(14-1-3-33(25,26)27)5-9(20)16(31-11(5)22)13(24)17-10(21)6(12(23)32-17)8(19)15-2-4-34(28,29)30;;/h5-6H,1-4H2,(H,14,18)(H,15,19)(H,25,26,27)(H,28,29,30);;
AOBGLRLTROVNTJ-UHFFFAOYSA-N
[Na].[Na].O[S](=O)(=O)CCNC(=O)C1C(=O)ON(C(=O)N2OC(=O)C(C(=O)NCC[S](O)(=O)=O)C2=O)C1=O
C13H14N4Na2O15S2
null
null
2-[(2-{3,5-dioxo-4-[(2-sulfoethyl)carbamoyl]-1,2-oxazolidine-2-carbonyl}-3,5-dioxo-1,2-oxazolidin-4-yl)formamido]ethane-1-sulfonic acid disodium
null
null
null
InChI=1S/C30H44N2O6/c1-9-20-13-12-14-21(10-2)25(20)26-27(37-24(33)15-16-36-11-3)23-18-31(29(35)38-30(6,7)8)17-22(19(4)5)32(23)28(26)34/h12-14,19,22-23H,9-11,15-18H2,1-8H3
AOBHRRUCCPQTBF-UHFFFAOYSA-N
CCOCCC(=O)OC1=C(C(=O)N2C1CN(CC2C(C)C)C(=O)OC(C)(C)C)C1=C(CC)C=CC=C1CC
C30H44N2O6
null
null
tert-butyl 7-(2,6-diethylphenyl)-8-[(3-ethoxypropanoyl)oxy]-6-oxo-4-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxylate
null
null
null
InChI=1S/C40H47NO5Si/c1-25-21-28-23-29-24-30(19-20-45-47(8,9)39(3,4)5)40(35(29)36(43-6)34(28)38(41-25)44-7)33(22-27-15-11-10-12-16-27)31-17-13-14-18-32(31)37(40)46-26(2)42/h10-18,21-23,30,37H,19-20,24H2,1-9H3
AOBIJSVJZZLHGI-UHFFFAOYSA-N
COC1=C2C(C=C3CC(CCO[Si](C)(C)C(C)(C)C)C4(C(OC(C)=O)C5=CC=CC=C5C4=CC4=CC=CC=C4)C3=C2OC)=CC(C)=N1
C40H47NO5Si
COC1=C2C(C=C3CC(CCO[Si](C)(C)C(C)(C)C)C4(C(OC(C)=O)C5=CC=CC=C5C4=CC4=CC=CC=C4)C3=C2OC)=CC(C)=N1
null
7-{2-[(tert-butyldimethylsilyl)oxy]ethyl}-1,9-dimethoxy-3-methyl-1'-(phenylmethylidene)-1',3',6,7-tetrahydrospiro[cyclopenta[g]isoquinoline-8,2'-inden]-3'-yl acetate
null
null
null
InChI=1S/C13H16O3/c1-16-12-4-2-3-9(8-12)10-5-6-11(7-10)13(14)15/h2-4,8,10-11H,5-7H2,1H3,(H,14,15)
AOBIWPTZAXZYJH-UHFFFAOYSA-N
COC1=CC=CC(=C1)C2CCC(C2)C(=O)O
C13H16O3
COC1=CC=CC(=C1)C2CCC(C2)C(=O)O
3-(3-methoxyphenyl)cyclopentane-1-carboxylic acid
3-(3-methoxyphenyl)cyclopentane-1-carboxylic acid
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001137","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000138","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic co...
{"cn":1,"us":1,"wo":1}
null
InChI=1S/C23H25ClF4N4O3/c1-13-19(21(33)31-18(22(2,3)34)7-4-8-23(26,27)28)32-11-14(24)10-17(20(32)30-13)35-12-16-15(25)6-5-9-29-16/h5-6,9-11,18,34H,4,7-8,12H2,1-3H3,(H,31,33)
AOBKTNOOYFNLPZ-UHFFFAOYSA-N
CC1=C(N2C=C(C=C(C2=N1)OCC3=C(C=CC=N3)F)Cl)C(=O)NC(CCCC(F)(F)F)C(C)(C)O
C23H25ClF4N4O3
CC1=C(N2C=C(C=C(C2=N1)OCC3=C(C=CC=N3)F)Cl)C(=O)NC(CCCC(F)(F)F)C(C)(C)O
6-chloro-8-[(3-fluoro-2-pyridinyl)methoxy]-2-methyl-N-(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
6-chloro-8-[(3-fluoropyridin-2-yl)methoxy]-2-methyl-N-(7,7,7-trifluoro-2-hydroxy-2-methylheptan-3-yl)imidazo[1,2-a]pyridine-3-carboxamide
{"alternativeParents":["CHEMONTID:0001326","CHEMONTID:0004396","CHEMONTID:0004817","CHEMONTID:0000128","CHEMONTID:0002529","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0001670","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:0004150","CHEMONTID:000027...
{"us":2}
null
InChI=1S/2C8H5NO2.Co.2H2O/c2*9-5-6-1-3-7(4-2-6)8(10)11;;;/h2*1-4H,(H,10,11);;2*1H2/q;;+2;;/p-2
AOBUJODAWUVXEY-UHFFFAOYSA-L
[OH2][Co++]([OH2])([O-]C(=O)C1=CC=C(C=C1)C#N)[O-]C(=O)C1=CC=C(C=C1)C#N
C16H12CoN2O6
null
null
[(4-cyanobenzoyl)oxido]dihydroxycobaltiobis(ylium) 4-cyanobenzoate
null
null
null
InChI=1S/C48H39N3O6P4.C5H5.2CO.Mn/c1-8-22-40(23-9-1)52-59(53-41-24-10-2-11-25-41)49-60(54-42-26-12-3-13-27-42,55-43-28-14-4-15-29-43)51-61(50-59,56-44-30-16-5-17-31-44)57-45-36-38-48(39-37-45)58(46-32-18-6-19-33-46)47-34-20-7-21-35-47;1-2-4-5-3-1;2*1-2;/h1-39H;1-5H;;;/q;-1;;;+1
AOBUVEKJQAKRSB-UHFFFAOYSA-N
[P]1(OC2=CC=C(C=C2)[P](C2=CC=CC=C2)(C2=CC=CC=C2)[Mn+]2345(C#[O])(C#[O])[CH]6=[CH]2[CH-]3[CH]4=[CH]56)(=N[P](OC2=CC=CC=C2)(OC2=CC=CC=C2)=N[P](=N1)(OC1=CC=CC=C1)OC1=CC=CC=C1)OC1=CC=CC=C1
C55H44MnN3O8P4
null
null
[1,1-bis(hydroxymethyl)-1-manganapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexa-3,5-dien-1-ylium-2-uid-1-yl]({4-[(2,4,4,6,6-pentaphenoxy-1,3,5,2λ⁵,4λ⁵,6λ⁵-triazatriphosphinin-2-yl)oxy]phenyl})diphenyl-λ⁵-phosphanyl
null
null
null
InChI=1S/C17H25NO4/c1-2-3-4-5-6-7-8-13-9-10-14(17(20)21)15(11-13)22-12-16(18)19/h9-11H,2-8,12H2,1H3,(H2,18,19)(H,20,21)
AOCICRJJICXFEI-UHFFFAOYSA-N
CCCCCCCCC1=CC(=C(C=C1)C(=O)O)OCC(=O)N
C17H25NO4
CCCCCCCCC1=CC(=C(C=C1)C(=O)O)OCC(=O)N
2-(2-amino-2-oxoethoxy)-4-octylbenzoic acid
2-(carbamoylmethoxy)-4-octylbenzoic acid
null
null
null
InChI=1S/C19H12ClF3N2O2/c1-2-6-27-17(26)7-12(11-4-3-5-15(20)18(11)22)13(8-24)14-9-25-10-16(21)19(14)23/h3-5,9-10,12-13H,7H2,1H3/t12-,13-/m1/s1
AOCIJSUEUUBERW-NVHKGDCHSA-N
CC#COC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(F)=C1F)C1=C(F)C(Cl)=CC=C1
C19H12ClF3N2O2
null
null
prop-1-yn-1-yl (3S,4R)-3-(3-chloro-2-fluorophenyl)-4-cyano-4-(4,5-difluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C21H18Br2FN5O/c1-2-27(18-9-5-15(22)6-10-18)21(30)29-13-19(28-12-16(23)11-25-28)20(26-29)14-3-7-17(24)8-4-14/h3-12,19H,2,13H2,1H3
AOCJASRJLQGHHS-UHFFFAOYSA-N
CCN(C(=O)N1CC(N2C=C(Br)C=N2)C(=N1)C1=CC=C(F)C=C1)C1=CC=C(Br)C=C1
C21H18Br2FN5O
null
null
4-bromo-N-(4-bromophenyl)-N-ethyl-3'-(4-fluorophenyl)-4',5'-dihydro-1'H-[1,4'-bipyrazole]-1'-carboxamide
null
null
null
InChI=1S/C17H13BrClN7O/c1-17(2,16-22-15(25-27-16)12-6-4-8-21-23-12)26-9-10(18)13(24-26)14-11(19)5-3-7-20-14/h3-9H,1-2H3
AOCMGTDAXHJEBV-UHFFFAOYSA-N
CC(C)(N1C=C(Br)C(=N1)C1=C(Cl)C=CC=N1)C1=NC(=NO1)C1=CC=CN=N1
C17H13BrClN7O
null
null
3-(5-{2-[4-bromo-3-(3-chloropyridin-2-yl)-1H-pyrazol-1-yl]propan-2-yl}-1,2,4-oxadiazol-3-yl)pyridazine
null
null
null
InChI=1S/C17H14Cl2F5NO2S2/c1-2-5-29(26,27)14-9-25-4-3-10(14)8-16(20,21)15-12(18)6-11(7-13(15)19)28-17(22,23)24/h3-4,6-7,9H,2,5,8H2,1H3
AOCMQFINYBZYES-UHFFFAOYSA-N
CCC[S](=O)(=O)C1=CN=CC=C1CC(F)(F)C1=C(Cl)C=C(SC(F)(F)F)C=C1Cl
C17H14Cl2F5NO2S2
null
null
4-(2-{2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}-2,2-difluoroethyl)-3-(propane-1-sulfonyl)pyridine
null
null
null
InChI=1S/C27H33N3O/c1-4-23-25(6-3)30-26(17-18-28-29-19-21-13-9-7-10-14-21)24(5-2)27(23)31-20-22-15-11-8-12-16-22/h7-16,18,29H,4-6,17,19-20H2,1-3H3
AOCNOBXJJVLIST-UHFFFAOYSA-N
CCC1=NC(CC=NNCC2=CC=CC=C2)=C(CC)C(OCC2=CC=CC=C2)=C1CC
C27H33N3O
null
null
2-[2-(2-benzylhydrazin-1-ylidene)ethyl]-4-(benzyloxy)-3,5,6-triethylpyridine
null
null
null
InChI=1S/C28H28N4O5/c1-19-16-21(23-5-3-11-29-24(23)17-19)18-37-22-8-6-20(7-9-22)4-2-10-28(32-12-14-36-15-13-32)25(33)30-27(35)31-26(28)34/h2-9,11,16-17H,10,12-15,18H2,1H3,(H2,30,31,33,34,35)/b4-2+
AOCNWFPUJNKCFB-DUXPYHPUSA-N
CC1=CC2=C(C=CC=N2)C(COC2=CC=C(\C=C\CC3(N4CCOCC4)C(=O)NC(=O)NC3=O)C=C2)=C1
C28H28N4O5
null
null
5-[(2E)-3-{4-[(7-methylquinolin-5-yl)methoxy]phenyl}prop-2-en-1-yl]-5-(morpholin-4-yl)-1,3-diazinane-2,4,6-trione
null
null
null
InChI=1S/C19H20N6OS/c1-11-5-6-27-18(11)19(26)22-12(2)7-17-15(9-20)8-16(10-21-17)25-23-13(3)14(4)24-25/h5-6,8,10,12H,7H2,1-4H3,(H,22,26)
AOCOFMBJKCUMPB-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C#N)N1N=C(C)C(C)=N1)NC(=O)C1=C(C)C=CS1
C19H20N6OS
null
null
N-{1-[3-cyano-5-(4,5-dimethyl-2H-1,2,3-triazol-2-yl)pyridin-2-yl]propan-2-yl}-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C16H11NO2/c17-10-11-6-7-15-13(8-11)14(18)9-16(19-15)12-4-2-1-3-5-12/h1-8,16H,9H2
AOCRWZSYVPWFQC-UHFFFAOYSA-N
O=C1CC(OC2=CC=C(C=C12)C#N)C1=CC=CC=C1
C16H11NO2
null
null
4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
null
null
null
InChI=1S/C12H14ClFO2/c13-9-10-3-5-11(6-4-10)12(15)16-8-2-1-7-14/h3-6H,1-2,7-9H2
AOCSFIICMGIUDF-UHFFFAOYSA-N
C1=CC(=CC=C1CCl)C(=O)OCCCCF
C12H14ClFO2
C1=CC(=CC=C1CCl)C(=O)OCCCCF
4-fluorobutyl 4-(chloromethyl)benzoate
4-fluorobutyl 4-(chloromethyl)benzoate
{"alternativeParents":["CHEMONTID:0003980","CHEMONTID:0000321","CHEMONTID:0001238","CHEMONTID:0000323","CHEMONTID:0001517","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027","CHEMONTID:0001026"],"directParent":"CHEMONTID:0001350","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C22H30N2O2/c1-16-13-14-17-9-5-6-10-18(17)22(16)26-15-21(25)24(4)20-12-8-7-11-19(20)23(2)3/h5-6,9-10,13-14,19-20H,7-8,11-12,15H2,1-4H3/t19-,20-/m1/s1
AOCSHKVUSRIQKI-WOJBJXKFSA-N
CC1=C(C2=CC=CC=C2C=C1)OCC(=O)N(C)[C@@H]3CCCC[C@H]3N(C)C
C22H30N2O2
CC1=C(C2=CC=CC=C2C=C1)OCC(=O)N(C)C3CCCCC3N(C)C
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methyl-2-(2-methylnaphthalen-1-yl)oxyacetamide
N-[(1R,2R)-2-(dimethylamino)cyclohexyl]-N-methyl-2-[(2-methylnaphthalen-1-yl)oxy]acetamide
{"alternativeParents":["CHEMONTID:0002341","CHEMONTID:0002674","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
{"us":1}
null
InChI=1S/C20H31N3O7/c24-13-22(28)11-15(10-14-4-1-2-5-14)19(26)23-8-3-6-17(23)18(25)21-20(27)30-16-7-9-29-12-16/h13-17,28H,1-12H2,(H,21,25,27)/t15-,16+,17+/m1/s1
AOCTWNYLTXTGJI-IKGGRYGDSA-N
C1CCC(C1)C[C@H](CN(C=O)O)C(=O)N2CCC[C@H]2C(=O)NC(=O)O[C@H]3CCOC3
C20H31N3O7
C1CCC(C1)CC(CN(C=O)O)C(=O)N2CCCC2C(=O)NC(=O)OC3CCOC3
[(3S)-oxolan-3-yl] N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-[formyl(hydroxy)amino]propanoyl]pyrrolidine-2-carbonyl]carbamate
(3S)-oxolan-3-yl N-[(2S)-1-[(2R)-2-(cyclopentylmethyl)-3-(N-hydroxyformamido)propanoyl]pyrrolidine-2-carbonyl]carbamate
null
{"us":2}
null
InChI=1S/C24H14Cl2N4O/c1-13-22(18-9-7-17(25)11-20(18)26)23-28-21-10-16(15-4-2-14(12-27)3-5-15)6-8-19(21)24(31)30(23)29-13/h2-11,28H,1H3
AODBQSOOJZUZND-UHFFFAOYSA-N
CC1=NN2C(NC3=CC(=CC=C3C2=O)C2=CC=C(C=C2)C#N)=C1C1=C(Cl)C=C(Cl)C=C1
C24H14Cl2N4O
null
null
4-[3-(2,4-dichlorophenyl)-2-methyl-9-oxo-4H,9H-pyrazolo[3,2-b]quinazolin-6-yl]benzonitrile
null
{"cn":3}
null
InChI=1S/C16H24N2O3S/c1-5-6-7-10-18-14-9-8-12(17-22(4,20)21)11-13(14)16(2,3)15(18)19/h8-9,11,17H,5-7,10H2,1-4H3
AODFQOZIOISSFG-UHFFFAOYSA-N
CCCCCN1C(=O)C(C)(C)C2=CC(N[S](C)(=O)=O)=CC=C12
C16H24N2O3S
null
null
N-(3,3-dimethyl-2-oxo-1-pentyl-2,3-dihydro-1H-indol-5-yl)methanesulfonamide
null
null
null
InChI=1S/C42H69N11O14S3/c1-19(2)30(48-34(58)26-8-5-13-51(26)39(63)23(11-12-29(44)56)45-33(57)22(43)16-68)37(61)46-24(17-69)40(64)52-14-6-9-27(52)36(60)50-32(21(4)55)41(65)53-15-7-10-28(53)35(59)49-31(20(3)54)38(62)47-25(18-70)42(66)67/h19-28,30-32,54-55,68-70H,5-18,43H2,1-4H3,(H2,44,56)(H,45,57)(H,46,61)(H,47,62)(H,48,...
AODHRCGJJSZCAD-WVIDOSCYSA-N
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O
C42H69N11O14S3
null
null
(2R)-2-[(2S,3R)-2-{[(2S)-1-[(2S,3R)-2-{[(2S)-1-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-amino-3-sulfanylpropanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-sulfanylpropanoic aci...
null
null
null
InChI=1S/C30H22N2O2/c1-2-20-13-18-26-28(19-20)34-30(32-26)24-16-11-22(12-17-24)8-7-21-9-14-23(15-10-21)29-31-25-5-3-4-6-27(25)33-29/h3-19H,2H2,1H3
AODIDYDOYKOOSI-UHFFFAOYSA-N
CCC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
C30H22N2O2
CCC1=CC2=C(C=C1)N=C(O2)C3=CC=C(C=C3)C=CC4=CC=C(C=C4)C5=NC6=CC=CC=C6O5
2-[4-[2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl]phenyl]-6-ethyl-1,3-benzoxazole
2-(4-{2-[4-(1,3-benzoxazol-2-yl)phenyl]ethenyl}phenyl)-6-ethyl-1,3-benzoxazole
{"alternativeParents":["CHEMONTID:0004342","CHEMONTID:0000302","CHEMONTID:0000037","CHEMONTID:0004144","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000253","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C27H30O3Si/c1-21(26(28)29-5)25(22-15-9-6-10-16-22)30-31(27(2,3)4,23-17-11-7-12-18-23)24-19-13-8-14-20-24/h6-20,25H,1H2,2-5H3/t25-/m1/s1
AODMFYMIEXMLKG-RUZDIDTESA-N
COC(=O)C(=C)[C@@H](O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)C1=CC=CC=C1
C27H30O3Si
null
null
methyl 2-[(S)-[(tert-butyldiphenylsilyl)oxy](phenyl)methyl]prop-2-enoate
null
null
null
InChI=1S/C20H20N6O/c1-12-3-6-16(7-4-12)26-19(22-23-24-26)14-5-10-17-18(11-14)25(15-8-9-15)13(2)20(27)21-17/h3-7,10-11,13,15H,8-9H2,1-2H3,(H,21,27)
AODSZXIXUPENOF-UHFFFAOYSA-N
CC1C(=O)NC2=C(N1C3CC3)C=C(C=C2)C4=NN=NN4C5=CC=C(C=C5)C
C20H20N6O
CC1C(=O)NC2=C(N1C3CC3)C=C(C=C2)C4=NN=NN4C5=CC=C(C=C5)C
4-cyclopropyl-3-methyl-6-[1-(4-methylphenyl)tetrazol-5-yl]-1,3-dihydroquinoxalin-2-one
4-cyclopropyl-3-methyl-6-[1-(4-methylphenyl)-1H-1,2,3,4-tetrazol-5-yl]-1,2,3,4-tetrahydroquinoxalin-2-one
null
null
null
InChI=1S/C16H15F3IN3O2/c1-3-10-6-11(4-5-13(10)25-16(17,18)19)15(24)23-22-14-9(2)7-21-8-12(14)20/h4-8H,3H2,1-2H3,(H,21,22)(H,23,24)
AODTZAHYQLGIOP-UHFFFAOYSA-N
CCC1=C(OC(F)(F)F)C=CC(=C1)C(=O)NNC1=C(I)C=NC=C1C
C16H15F3IN3O2
null
null
3-ethyl-N'-(3-iodo-5-methylpyridin-4-yl)-4-(trifluoromethoxy)benzohydrazide
null
null
null
InChI=1S/C31H33BrN2O3/c1-2-36-30(35)34-28-19-10-9-18-27(28)31(23-33,25-15-7-6-8-16-25)29(34)24-14-13-17-26(22-24)37-21-12-5-3-4-11-20-32/h6-10,13-19,22,29H,2-5,11-12,20-21H2,1H3/t29-,31+/m1/s1
AODVDGGGVRDCGV-UWVLFNBMSA-N
CCOC(=O)N1[C@H](C2=CC(OCCCCCCCBr)=CC=C2)[C@](C#N)(C2=CC=CC=C12)C1=CC=CC=C1
C31H33BrN2O3
null
null
ethyl (2R,3R)-2-{3-[(7-bromoheptyl)oxy]phenyl}-3-cyano-3-phenyl-2,3-dihydro-1H-indole-1-carboxylate
null
null
null
InChI=1S/C18H14BrF3N2O4S/c1-3-11(25)27-14-13(16(26)24(4-2)23-15(14)19)12-9-6-5-8(20)7-10(9)29-17(12)28-18(21)22/h5-7,18H,3-4H2,1-2H3
AODVFPCJMRMZNZ-UHFFFAOYSA-N
CCN1N=C(Br)C(OC(=O)CC)=C(C2=C(OC(F)F)SC3=CC(F)=CC=C23)C1=O
C18H14BrF3N2O4S
null
null
3-bromo-5-[2-(difluoromethoxy)-6-fluoro-1-benzothiophen-3-yl]-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C52H35N/c1-3-12-36(13-4-1)38-22-28-41(29-23-38)53(42-30-24-39(25-31-42)37-14-5-2-6-15-37)43-32-26-40(27-33-43)44-34-35-51-48-19-10-8-17-46(48)45-16-7-9-18-47(45)50-21-11-20-49(44)52(50)51/h1-35H
AODVMYKPWWLRTM-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=C7C=CC=C8C7=C(C=C6)C9=CC=CC=C9C1=CC=CC=C18
C52H35N
C1=CC=C(C=C1)C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)C6=C7C=CC=C8C7=C(C=C6)C9=CC=CC=C9C1=CC=CC=C18
N-[4-(17-pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
N-{[1,1'-biphenyl]-4-yl}-N-(4-{pentacyclo[12.7.1.0²,⁷.0⁸,¹³.0¹⁸,²²]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaen-17-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C22H21F3N6O/c23-22(24,25)20-14(11-26-29-20)19-13-4-2-1-3-12(13)17-15(27-19)5-6-16-18(17)21(30-28-16)31-7-9-32-10-8-31/h5-6,11H,1-4,7-10H2,(H,26,29)(H,28,30)
AODVYYSQQZXKIE-UHFFFAOYSA-N
FC(F)(F)C1=NNC=C1C1=NC2=CC=C3NN=C(N4CCOCC4)C3=C2C2=C1CCCC2
C22H21F3N6O
C1CCC2=C(C1)C3=C(C=CC4=C3C(=NN4)N5CCOCC5)N=C2C6=C(NN=C6)C(F)(F)F
4-[7-[5-(trifluoromethyl)-1H-pyrazol-4-yl]-8,9,10,11-tetrahydro-3H-pyrazolo[4,3-a]phenanthridin-1-yl]morpholine
4-{7-[3-(trifluoromethyl)-1H-pyrazol-4-yl]-3H,8H,9H,10H,11H-indazolo[5,4-c]isoquinolin-1-yl}morpholine
null
null
null
InChI=1S/C18H11ClF2N2O/c1-3-15-17(12-9-8-11(20)10-13(12)19)18(23(2)22-15)24-16-7-5-4-6-14(16)21/h1,4-10H,2H3
AOECFDBUHRPEGU-UHFFFAOYSA-N
CN1N=C(C#C)C(=C1OC1=C(F)C=CC=C1)C1=C(Cl)C=C(F)C=C1
C18H11ClF2N2O
null
null
4-(2-chloro-4-fluorophenyl)-3-ethynyl-5-(2-fluorophenoxy)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C27H32O7/c1-27(2,3)24(29)22(23(28)18-10-8-7-9-11-18)20(17-12-14-19(32-4)15-13-17)16-21(25(30)33-5)26(31)34-6/h7-15,20-22H,16H2,1-6H3/t20-,22+/m1/s1
AOEFGAAKJNWDKZ-HJWBXKIQSA-N
COC(=O)C(C[C@@H]([C@@H](C(=O)C1=CC=CC=C1)C(=O)C(C)(C)C)C1=CC=C(OC)C=C1)C(=O)OC
C27H32O7
null
null
1,3-dimethyl 2-[(2S,3R)-3-benzoyl-2-(4-methoxyphenyl)-5,5-dimethyl-4-oxohexyl]propanedioate
null
null
null
InChI=1S/C12H13N5O4/c13-4-12(10(20)9(19)7(18)3-21-12)8-2-1-6-11(14)15-5-16-17(6)8/h1-2,5,7,9-10,18-20H,3H2,(H2,14,15,16)/t7-,9-,10-,12-/m1/s1
AOEGBDRRMQNBHS-UGKPPGOTSA-N
C1[C@H]([C@H]([C@H]([C@@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)O
C12H13N5O4
C1C(C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)O
(2S,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4,5-trihydroxyoxane-2-carbonitrile
(2S,3R,4R,5R)-2-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-3,4,5-trihydroxyoxane-2-carbonitrile
null
null
null
InChI=1S/C30H26N4O4/c1-37-28-25-23(13-16-33-28)38-30(22-9-7-19(17-31)8-10-22)24(21-5-3-2-4-6-21)26(27(35)29(25,30)36)34-18-20-11-14-32-15-12-20/h2-16,24,26-27,34-36H,18H2,1H3/t24-,26-,27-,29+,30+/m1/s1
AOELCYHBONKZLZ-ZWWWXNCLSA-N
COC1=C2C(O[C@]3([C@@H]([C@@H](NCC4=CC=NC=C4)[C@@H](O)[C@@]23O)C2=CC=CC=C2)C2=CC=C(C=C2)C#N)=CC=N1
C30H26N4O4
null
null
4-[(2S,3R,4R,5R,6R)-2,3-dihydroxy-12-methoxy-5-phenyl-4-{[(pyridin-4-yl)methyl]amino}-7-oxa-11-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-trien-6-yl]benzonitrile
null
null
null
InChI=1S/C8H8N4O3/c9-5(13)3-12-2-1-4-6(12)10-8(15)11-7(4)14/h1-2H,3H2,(H2,9,13)(H2,10,11,14,15)
AOELNUZFUQPJMY-UHFFFAOYSA-N
NC(=O)CN1C=CC2=C1NC(=O)NC2=O
C8H8N4O3
NC(=O)CN1C=CC2=C1NC(=O)NC2=O
null
2-{2,4-dioxo-1H,2H,3H,4H,7H-pyrrolo[2,3-d]pyrimidin-7-yl}acetamide
null
null
null
InChI=1S/C24H29FN4O4/c1-15(2)17-11-12-20(21(25)13-17)22(28-31-5)16(3)33-27-14-18-9-7-8-10-19(18)23(29-32-6)24(30)26-4/h7-16H,1-6H3,(H,26,30)/b27-14+,28-22-,29-23+
AOEMOWSROPPDGJ-BHLBQBCDSA-N
CNC(=O)C(=N\OC)\C1=C(/C=N/OC(C)C(=N\OC)\C2=C(F)C=C(C=C2)C(C)C)C=CC=C1
C24H29FN4O4
CNC(=O)C(=NOC)C1=C(C=NOC(C)C(=NOC)C2=C(F)C=C(C=C2)C(C)C)C=CC=C1
null
(2E)-2-{2-[(3E,7E)-4-[2-fluoro-4-(propan-2-yl)phenyl]-5-methyl-2,6-dioxa-3,7-diazaocta-3,7-dien-8-yl]phenyl}-2-(methoxyimino)-N-methylacetamide
null
null
null
InChI=1S/C19H18F3N7O4/c1-4-8-31-17(25-15-9-23-10-16(24-15)33-19(20,21)22)32-11-13-12(2)6-5-7-14(13)29-18(30)28(3)26-27-29/h4-7,9-10H,1,8,11H2,2-3H3
AOEPCDRELZYJPK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OCC=C)=NC2=NC(OC(F)(F)F)=CN=C2)C(C)=CC=C1
C19H18F3N7O4
null
null
1-methyl-4-(3-methyl-2-{[(prop-2-en-1-yloxy)({[6-(trifluoromethoxy)pyrazin-2-yl]imino})methoxy]methyl}phenyl)-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H17ClFN5O2/c1-12(28-21(30)19-20(25)27-10-9-26-19)17-11-13-3-2-4-16(23)18(13)22(31)29(17)15-7-5-14(24)6-8-15/h2-12H,1H3,(H2,25,27)(H,28,30)/t12-/m0/s1
AOEVRMHJWWGRHR-LBPRGKRZSA-N
C[C@H](NC(=O)C1=NC=CN=C1N)C1=CC2=CC=CC(Cl)=C2C(=O)N1C1=CC=C(F)C=C1
C22H17ClFN5O2
CC(NC(=O)C1=NC=CN=C1N)C1=CC2=CC=CC(Cl)=C2C(=O)N1C1=CC=C(F)C=C1
3-amino-N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
3-amino-N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxo-1,2-dihydroisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002085","CHEMONTID:0004817","CHEMONTID:0001160","CHEMONTID:0001694","CHEMONTID:0001100","CHEMONTID:0001030","CHEMONTID:0001031","CHEMONTID:0003886","CHEMONTID:0003888","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:000...
{"wo":1,"us":6}
null
InChI=1S/C26H16BrClF2N2O3S/c27-20-10-9-18(23(30)19(20)11-14-3-7-17(29)8-4-14)22-13-36-26(31-22)32-24(33)16-5-1-15(2-6-16)12-21(28)25(34)35/h1-10,12-13H,11H2,(H,34,35)(H,31,32,33)
AOEWUSWQSOUIDV-UHFFFAOYSA-N
OC(=O)C(Cl)=CC1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=C(F)C(CC2=CC=C(F)C=C2)=C(Br)C=C1
C26H16BrClF2N2O3S
null
null
3-{4-[(4-{4-bromo-2-fluoro-3-[(4-fluorophenyl)methyl]phenyl}-1,3-thiazol-2-yl)carbamoyl]phenyl}-2-chloroprop-2-enoic acid
null
null
null
InChI=1S/C22H19F3N8O3/c1-12-8-19(26-9-14(12)20-28-16(10-27-29-20)13-6-7-13)35-11-15-17(33-21(34)32(2)30-31-33)4-3-5-18(15)36-22(23,24)25/h3-5,8-10,13H,6-7,11H2,1-2H3
AOEZANMYMFJVJA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=N2)C2=NN=CC(=N2)C2CC2)C(OC(F)(F)F)=CC=C1
C22H19F3N8O3
null
null
1-[2-({[5-(5-cyclopropyl-1,2,4-triazin-3-yl)-4-methylpyridin-2-yl]oxy}methyl)-3-(trifluoromethoxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H16ClN3O/c1-25-20-5-3-2-4-19(20)24-21(25)26-18-12-6-15(7-13-18)14-23-17-10-8-16(22)9-11-17/h2-14H,1H3
AOEZMFIDDHHLMU-UHFFFAOYSA-N
CN1C(OC2=CC=C(C=NC3=CC=C(Cl)C=C3)C=C2)=NC2=CC=CC=C12
C21H16ClN3O
null
null
N-(4-chlorophenyl)-1-{4-[(1-methyl-1H-1,3-benzodiazol-2-yl)oxy]phenyl}methanimine
null
null
null
InChI=1S/C27H42N4O5S/c1-6-7-12-29-25(35)18(2)13-21(33)19(30-17-32)14-27(3,4)15-24(34)31-16-23(26(36)28-5)37-22-11-9-8-10-20(22)31/h8-11,17-19,21,23,33H,6-7,12-16H2,1-5H3,(H,28,36)(H,29,35)(H,30,32)/t18-,19+,21+,23-/m1/s1
AOFKUMXTLPAQNN-WKHFQEMYSA-N
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)(C)CC(=O)N1C[C@@H](SC2=CC=CC=C12)C(=O)NC)NC=O
C27H42N4O5S
CCCCNC(=O)C(C)CC(O)C(CC(C)(C)CC(=O)N1CC(SC2=CC=CC=C12)C(=O)NC)NC=O
(2R)-4-[(5S,6S,8R)-9-(butylamino)-5-formamido-6-hydroxy-3,3,8-trimethyl-9-oxononanoyl]-N-methyl-2,3-dihydro-1,4-benzothiazine-2-carboxamide
(2R)-4-[(5S,6S,8R)-8-(butylcarbamoyl)-6-hydroxy-5-formamido-3,3,8-trimethyloctanoyl]-N-methyl-3,4-dihydro-2H-1,4-benzothiazine-2-carboxamide
{"alternativeParents":["CHEMONTID:0003863","CHEMONTID:0001096","CHEMONTID:0002448","CHEMONTID:0001349","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000309","intermediateNodes":[...
{"ep":1,"us":1}
null
InChI=1S/C61H42/c1-3-24-54(25-4-1)61(55-26-5-2-6-27-55)58-30-12-11-28-57(58)60-56(29-15-31-59(60)61)48-23-14-21-46(33-48)45-20-13-22-47(32-45)49-38-52(50-34-41-16-7-8-17-42(41)35-50)40-53(39-49)51-36-43-18-9-10-19-44(43)37-51/h1-34,36,38-40H,35,37H2
AOFNBXRPZKIXQK-UHFFFAOYSA-N
C1C2=CC=CC=C2C=C1C1=CC(=CC(=C1)C1=CC2=CC=CC=C2C1)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=C2C3=CC=CC=C3C(C2=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C61H42
C1C2=CC=CC=C2C=C1C1=CC(=CC(=C1)C1=CC2=CC=CC=C2C1)C1=CC=CC(=C1)C1=CC=CC(=C1)C1=C2C3=CC=CC=C3C(C2=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
null
4-{3'-[3,5-bis(1H-inden-2-yl)phenyl]-[1,1'-biphenyl]-3-yl}-9,9-diphenyl-9H-fluorene
null
null
null
InChI=1S/C48H29N5/c1-4-12-35-30(9-1)25-26-49-47(35)34-20-24-46(50-29-34)53-45-23-19-33(43-21-17-31-10-2-7-15-41(31)51-43)27-39(45)40-28-38(36-13-5-6-14-37(36)48(40)53)44-22-18-32-11-3-8-16-42(32)52-44/h1-29H
AOFNPRNPLQRRTR-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CN=C2C3=CN=C(C=C3)N4C5=C(C=C(C=C5)C6=NC7=CC=CC=C7C=C6)C8=C4C9=CC=CC=C9C(=C8)C1=NC2=CC=CC=C2C=C1
C48H29N5
C1=CC=C2C(=C1)C=CN=C2C3=CN=C(C=C3)N4C5=C(C=C(C=C5)C6=NC7=CC=CC=C7C=C6)C8=C4C9=CC=CC=C9C(=C8)C1=NC2=CC=CC=C2C=C1
11-(5-isoquinolin-1-yl-2-pyridinyl)-5,8-di(quinolin-2-yl)benzo[a]carbazole
2-{11-[5-(isoquinolin-1-yl)pyridin-2-yl]-5-(quinolin-2-yl)-11H-benzo[a]carbazol-8-yl}quinoline
{"alternativeParents":["CHEMONTID:0000326","CHEMONTID:0001253","CHEMONTID:0000023","CHEMONTID:0002566","CHEMONTID:0002497","CHEMONTID:0002257","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000210","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
{"us":1}
null
InChI=1S/C21H20F3IN4O3/c1-12(27-19(30)14-6-4-5-7-15(14)25)8-16-18(31-2)9-17(20(28-16)32-3)29-11-13(10-26-29)21(22,23)24/h4-7,9-12H,8H2,1-3H3,(H,27,30)
AOFOLECNZGJISU-UHFFFAOYSA-N
COC1=CC(N2C=C(C=N2)C(F)(F)F)=C(OC)N=C1CC(C)NC(=O)C1=C(I)C=CC=C1
C21H20F3IN4O3
null
null
N-(1-{3,6-dimethoxy-5-[4-(trifluoromethyl)-1H-pyrazol-1-yl]pyridin-2-yl}propan-2-yl)-2-iodobenzamide
null
null
null
InChI=1S/C18H16F3N3O3S2/c1-10-15(14-16(28-10)22-13-7-2-3-8-24(13)17(14)25)23-29(26,27)12-6-4-5-11(9-12)18(19,20)21/h4-6,9,23H,2-3,7-8H2,1H3
AOFRBFCOPDUVAN-UHFFFAOYSA-N
CC1=C(N[S](=O)(=O)C2=CC(=CC=C2)C(F)(F)F)C2=C(S1)N=C1CCCCN1C2=O
C18H16F3N3O3S2
null
null
N-{5-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.0³,⁷]trideca-3(7),4,8-trien-4-yl}-3-(trifluoromethyl)benzene-1-sulfonamide
null
null
null
InChI=1S/C19H17BrO6/c1-23-14-8-13-15(12-5-6-24-19(12)26-13)16(17(14)21)18(22)25-9-10-3-2-4-11(20)7-10/h2-4,7-8,12,19,21H,5-6,9H2,1H3/t12-,19+/m0/s1
AOFTXIMPKLKMCY-HXPMCKFVSA-N
[H][C@]12OCC[C@@]1([H])C1=C(C(=O)OCC3=CC(Br)=CC=C3)C(O)=C(OC)C=C1O2
C19H17BrO6
null
null
(3-bromophenyl)methyl (2S,6R)-11-hydroxy-10-methoxy-5,7-dioxatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carboxylate
null
null
null
InChI=1S/C22H19F3N4O4S/c1-2-27-34(31,32)18-9-10-19(33-17-6-4-3-5-15(17)23)28-21(18)29-12-26-16-11-13(20(24)25)7-8-14(16)22(29)30/h3-11,20,26-27H,2,12H2,1H3
AOFUYAJFMMKHJR-UHFFFAOYSA-N
CCN[S](=O)(=O)C1=C(N=C(OC2=C(F)C=CC=C2)C=C1)N1CNC2=CC(=CC=C2C1=O)C(F)F
C22H19F3N4O4S
null
null
2-[7-(difluoromethyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-ethyl-6-(2-fluorophenoxy)pyridine-3-sulfonamide
null
null
null
InChI=1S/C71H87N13O18/c1-4-38(2)60(83-66(96)53(31-42-18-24-46(88)25-19-42)78-64(94)52(30-41-16-22-45(87)23-17-41)76-62(92)49(72)34-59(73)90)69(99)81-56(36-85)67(97)82-57(37-86)70(100)84-28-10-15-58(84)68(98)79-54(33-44-35-74-50-14-9-8-13-48(44)50)65(95)77-51(29-40-11-6-5-7-12-40)63(93)75-39(3)61(91)80-55(71(101)102)32-...
AOGASRRSJSEFAA-VMVKPNSTSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C71H87N13O18
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-3-(4-hydroxyphenyl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-hydroxypropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-(1H-indol-3-yl)propanamido]-3-phenylpropanam...
null
null
null
InChI=1S/C15H16O5/c1-18-14(16)8-5-11-20-13-7-4-3-6-12(13)9-10-15(17)19-2/h3-10H,11H2,1-2H3/b8-5+,10-9+
AOGBVGRGSZHHDT-CPSCNVPRSA-N
COC(=O)\C=C\COC1=C(\C=C\C(=O)OC)C=CC=C1
C15H16O5
null
null
methyl (2E)-4-{2-[(1E)-3-methoxy-3-oxoprop-1-en-1-yl]phenoxy}but-2-enoate
null
null
null
InChI=1S/C14H16F6N2S2/c1-9(10-5-3-4-7-22-10)13(17,11(23)21-2)24-8-6-12(15,16)14(18,19)20/h3-5,7,9H,6,8H2,1-2H3,(H,21,23)
AOGFHNCLKGZBGF-UHFFFAOYSA-N
CNC(=S)C(F)(SCCC(F)(F)C(F)(F)F)C(C)C1=CC=CC=N1
C14H16F6N2S2
null
null
2-fluoro-N-methyl-2-[(3,3,4,4,4-pentafluorobutyl)sulfanyl]-3-(pyridin-2-yl)butanethioamide
null
null
null
InChI=1S/C24H30N2O5/c1-23(2,3)30-21(28)17-16-13-10-14-25-26(16)19(18(17)22(29)31-24(4,5)6)20(27)15-11-8-7-9-12-15/h7-14,16-19H,1-6H3/t16-,17-,18+,19+/m0/s1
AOGMZBWJFZCTOJ-INDMIFKZSA-N
[H][C@@]12C=CC=NN1[C@H]([C@@H]([C@H]2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)C1=CC=CC=C1
C24H30N2O5
[H]C12C=CC=NN1C(C(C2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)C1=CC=CC=C1
null
5,6-di-tert-butyl (4aS,5R,6R,7R)-7-benzoyl-4aH,5H,6H,7H-pyrrolo[1,2-b]pyridazine-5,6-dicarboxylate
null
null
null
InChI=1S/C6H9N2O.ClH/c7-8-3-1-2-6(4-8)5-9;/h1-4,9H,5,7H2;1H/q+1;/p-1
AOGNLEVMBQICIB-UHFFFAOYSA-M
[Cl-].N[N+]1=CC=CC(CO)=C1
C6H9ClN2O
C1=CC(=C[N+](=C1)N)CO.[Cl-]
(1-aminopyridin-1-ium-3-yl)methanol;chloride
1-amino-3-(hydroxymethyl)pyridin-1-ium chloride
{"alternativeparents":["CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000286","CHEMONTID:0000278","CHEMONTID:0003931","CHEMONTID:0004150","CHEMONTID:0003073","CHEMONTID:0003609"],"class":"CHEMONTID:0000089","directparent":"CHEMONTID:0001764","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework"...
{"ep":1}
null
InChI=1S/C25H27Cl2F6N5O7S/c1-7-37(5)20(40)22(44-21(41)15(10(2)3)34-11(4)39)45-23(42)35-19-17(46(6)43)18(25(31,32)33)36-38(19)16-13(26)8-12(9-14(16)27)24(28,29)30/h8-10,15,22H,7H2,1-6H3,(H,34,39)(H,35,42)/t15-,22?,46?/m0/s1
AOGOLUUPAKGNMX-FAEMWWSOSA-N
CCN(C)C(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)[S](C)=O)OC(=O)[C@@H](NC(C)=O)C(C)C
C25H27Cl2F6N5O7S
CCN(C)C(=O)C(OC(=O)NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C(F)(F)F)S(C)=O)OC(=O)C(NC(C)=O)C(C)C
null
[({1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-methanesulfinyl-3-(trifluoromethyl)-1H-pyrazol-5-yl}carbamoyl)oxy][ethyl(methyl)carbamoyl]methyl (2S)-2-acetamido-3-methylbutanoate
null
null
null
InChI=1S/C6H6Cl3NO2S2/c1-2-12-5(13)14-4(10-3-11)6(7,8)9/h4H,2H2,1H3
AOGUTUSJWXFEPQ-UHFFFAOYSA-N
CCOC(=S)SC(N=C=O)C(Cl)(Cl)Cl
C6H6Cl3NO2S2
null
null
ethoxy[(2,2,2-trichloro-1-isocyanatoethyl)sulfanyl]methanethione
null
null
null
InChI=1S/C29H37F4NOS2/c1-7-8-9-13-25(20(2)3)37-26(34-21-14-16-22(17-15-21)35-28(4,5)6)18-19-36-27-23(29(31,32)33)11-10-12-24(27)30/h10-12,14-20,25H,7-9,13H2,1-6H3/b19-18+,34-26?
AOGVYUHXHHQRLF-BRFYDQSESA-N
CCCCCC(SC(\C=C\SC1=C(C=CC=C1F)C(F)(F)F)=NC1=CC=C(OC(C)(C)C)C=C1)C(C)C
C29H37F4NOS2
null
null
(2E)-N-[4-(tert-butoxy)phenyl]-3-{[2-fluoro-6-(trifluoromethyl)phenyl]sulfanyl}-1-[(2-methyloctan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H36N2.ClH/c1-2-3-16-25-17-19-26(20-18-25)23-9-5-4-8-22(23)21-10-14-24(15-11-21)12-6-7-13-24;/h4-5,8-10H,2-3,6-7,11-20H2,1H3;1H
AOGWCBMRZBQTQY-UHFFFAOYSA-N
CCCCN1CCN(CC1)C2=CC=CC=C2C3=CCC4(CCCC4)CC3.Cl
C24H37ClN2
CCCCN1CCN(CC1)C2=CC=CC=C2C3=CCC4(CCCC4)CC3.Cl
1-butyl-4-(2-spiro[4.5]dec-8-en-8-ylphenyl)piperazine;hydrochloride
1-butyl-4-(2-{spiro[4.5]dec-7-en-8-yl}phenyl)piperazine hydrochloride
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003357","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0003921","CHEMONTID:0004150"],"substituents":["Phenylpiperazine","N-arylpiperazine","Tertiary aliphatic/aromatic amine","Aniline or substituted...
{"ep":2,"us":5}
null
InChI=1S/C23H26ClN3O3/c1-4-15-14(12-24)8-7-9-18(15)27-22-16-10-20(29-5-2)21(30-6-3)11-19(16)26-13-17(22)23(25)28/h7-11,13H,4-6,12H2,1-3H3,(H2,25,28)(H,26,27)
AOHBASAXQVIOLH-UHFFFAOYSA-N
CCOC1=CC2=C(C=C1OCC)C(NC1=C(CC)C(CCl)=CC=C1)=C(C=N2)C(N)=O
C23H26ClN3O3
CCC1=C(C=CC=C1NC2=C(C=NC3=CC(=C(C=C32)OCC)OCC)C(=O)N)CCl
4-[3-(chloromethyl)-2-ethylanilino]-6,7-diethoxyquinoline-3-carboxamide
4-{[3-(chloromethyl)-2-ethylphenyl]amino}-6,7-diethoxyquinoline-3-carboxamide
{"alternativeParents":["CHEMONTID:0004537","CHEMONTID:0001322","CHEMONTID:0000284","CHEMONTID:0002341","CHEMONTID:0003980","CHEMONTID:0000128","CHEMONTID:0000283","CHEMONTID:0002453","CHEMONTID:0004144","CHEMONTID:0003890","CHEMONTID:0001662","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0002451","CHEMONTID:000415...
{"ep":1,"jp":1,"wo":1}
null
InChI=1S/C20H21N/c1-2-3-4-5-6-11-16-21-19-14-9-7-12-17(19)18-13-8-10-15-20(18)21/h1,7-10,12-15H,3-6,11,16H2
AOHCCAINMINVDM-UHFFFAOYSA-N
C#CCCCCCCN1C2=CC=CC=C2C3=CC=CC=C31
C20H21N
C#CCCCCCCN1C2=CC=CC=C2C3=CC=CC=C31
9-oct-7-ynylcarbazole
9-(oct-7-yn-1-yl)-9H-carbazole
null
null
null
InChI=1S/C26H22Cl2F4N2O3S/c1-3-15(13-38(2)36)33-24(35)19-9-8-18(16-6-4-5-7-17(16)19)22-12-25(37-34-22,26(30,31)32)14-10-20(27)23(29)21(28)11-14/h4-11,15H,3,12-13H2,1-2H3,(H,33,35)
AOHDQOFWMLAFGE-UHFFFAOYSA-N
CCC(C[S](C)=O)NC(=O)C1=CC=C(C2=NOC(C2)(C2=CC(Cl)=C(F)C(Cl)=C2)C(F)(F)F)C2=C1C=CC=C2
C26H22Cl2F4N2O3S
null
null
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-methanesulfinylbutan-2-yl)naphthalene-1-carboxamide
null
null
null
InChI=1S/C24H30O2Si/c25-17-21-13-14-24(23(21)19-26-18-20-9-3-1-4-10-20)27(15-7-8-16-27)22-11-5-2-6-12-22/h1-6,9-13,23-25H,7-8,14-19H2/t23-,24-/m0/s1
AOHHMQHHNTVLMT-ZEQRLZLVSA-N
OCC1=CC[C@@H]([C@H]1COCC1=CC=CC=C1)[Si]1(CCCC1)C1=CC=CC=C1
C24H30O2Si
OCC1=CCC(C1COCC1=CC=CC=C1)[Si]1(CCCC1)C1=CC=CC=C1
null
[(4S,5R)-5-[(benzyloxy)methyl]-4-(1-phenylsilolan-1-yl)cyclopent-1-en-1-yl]methanol
null
null
null
InChI=1S/C20H21F3N6O2/c1-11-9-29(10-17(31-11)20(21,22)23)19-27-16(6-18(30)28(19)2)14-4-3-12-8-25-13(7-24)5-15(12)26-14/h3-6,8,11,17H,7,9-10,24H2,1-2H3/t11-,17+/m1/s1
AOHILONNSRRBKF-DIFFPNOSSA-N
C[C@@H]1CN(C[C@H](O1)C(F)(F)F)C1=NC(=CC(=O)N1C)C1=NC2=C(C=C1)C=NC(CN)=C2
C20H21F3N6O2
CC1CN(CC(O1)C(F)(F)F)C1=NC(=CC(=O)N1C)C1=NC2=C(C=C1)C=NC(CN)=C2
null
6-[7-(aminomethyl)-1,6-naphthyridin-2-yl]-3-methyl-2-[(2R,6S)-2-methyl-6-(trifluoromethyl)morpholin-4-yl]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H22N2O4.C19H11F5N2O2/c1-5-14-11-12-15-9-7-8-10-16(15)17(14)18-19(27-21(25)26-6-2)13(3)22-23(4)20(18)24;20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h7-12H,5-6H2,1-4H3;1-10H,(H,26,27)
AOHJAIXVYFHPLF-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1C)C1=C(CC)C=CC2=C1C=CC=C2.FC1=CC(F)=C(NC(=O)C2=C(OC3=CC(=CC=C3)C(F)(F)F)N=CC=C2)C=C1
C40H33F5N4O6
null
null
N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide; ethyl 5-(2-ethylnaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null