Datasets:
PatSnap
/
chemical-structure

Dataset card Data Studio Files
xet
 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/2C25H22P2.2C8H5.Cl.O2S.Pt.Rh/c2*1-5-13-22(14-6-1)26(23-15-7-2-8-16-23)21-27(24-17-9-3-10-18-24)25-19-11-4-12-20-25;2*1-2-8-6-4-3-5-7-8;;1-3-2;;/h2*1-20H,21H2;2*3-7H;;;;/q;;3*-1;-2;+5;
AFZBJXMMRUHVGY-UHFFFAOYSA-N
[Cl-][Rh]123[P](C[P](C4=CC=CC=C4)(C4=CC=CC=C4)[Pt+5]1([C-]#CC1=CC=CC=C1)([C-]#CC1=CC=CC=C1)([P](C[P]2(C1=CC=CC=C1)C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[S--]3(=O)=O)(C1=CC=CC=C1)C1=CC=CC=C1
C66H54ClO2P4PtRhS
null
null
null
null
null
null
InChI=1S/C17H13BrClFN4O/c1-9-6-10(18)7-13(20)14(9)22-17(25)11-8-24(2)23-15(11)16-12(19)4-3-5-21-16/h3-8H,1-2H3,(H,22,25)
AFZBXPWCZAACBX-UHFFFAOYSA-N
CN1C=C(C(=O)NC2=C(C)C=C(Br)C=C2F)C(=N1)C1=C(Cl)C=CC=N1
C17H13BrClFN4O
null
null
N-(4-bromo-2-fluoro-6-methylphenyl)-3-(3-chloropyridin-2-yl)-1-methyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C14H10ClNO/c15-13-9-5-4-8-12(13)14(17)10-16-11-6-2-1-3-7-11/h1-10H
AFZCYESMQAJQCW-UHFFFAOYSA-N
ClC1=C(C=CC=C1)C(=O)C=NC1=CC=CC=C1
C14H10ClNO
null
null
1-(2-chlorophenyl)-2-(phenylimino)ethan-1-one
null
null
null
InChI=1S/C9H7BrF3NO/c1-5(15)14-8-3-6(9(11,12)13)2-7(10)4-8/h2-4H,1H3,(H,14,15)
AFZDHTMFKLZXCW-UHFFFAOYSA-N
CC(=O)NC1=CC(Br)=CC(=C1)C(F)(F)F
C9H7BrF3NO
CC(=O)NC1=CC(=CC(=C1)C(F)(F)F)Br
N-[3-bromo-5-(trifluoromethyl)phenyl]acetamide
N-[3-bromo-5-(trifluoromethyl)phenyl]acetamide
{"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004506","CHEMONTID:0001098","CHEMONTID:0001029","CHEMONTID:0003922","CHEMONTID:0001663","CHEMONTID:0001517","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004717","intermediateNodes":[...
{"ca":11,"cn":2,"de":2,"ep":19,"jp":11,"us":36,"wo":15}
null
InChI=1S/C56H97N15O14/c1-5-34(4)47(55(83)69-42(31-35-17-7-6-8-18-35)53(81)70-46(33(2)3)54(82)67-40(24-25-43(62)72)51(79)68-41(56(84)85)22-12-16-30-60)71-52(80)39(21-11-15-29-59)66-50(78)38(20-10-14-28-58)64-44(73)32-63-49(77)37(19-9-13-27-57)65-48(76)36(61)23-26-45(74)75/h6-8,17-18,33-34,36-42,46-47H,5,9-16,19-32,57-61...
AFZFEPFFXKHJND-MIAQLPOASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(O)=O
C56H97N15O14
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-6-amino-2-[(2S)-6-amino-2-{2-[(2S)-6-amino-2-[(2S)-2-amino-4-carboxybutanamido]hexanamido]acetamido}hexanamido]hexanamido]-3-methylpentanamido]-3-phenylpropanamido]-3-methylbutanamido]-4-carbamoylbutanamido]hexanoic acid
null
null
null
InChI=1S/C31H25NO2/c1-2-19-33-30-23-13-3-5-15-25(23)31(26-16-6-4-14-24(26)30)34-20-27-21-11-7-9-17-28(21)32-29-18-10-8-12-22(27)29/h3-18H,2,19-20H2,1H3
AFZNJLOKTOGQML-UHFFFAOYSA-N
CCCOC1=C2C=CC=CC2=C(OCC2=C3C=CC=CC3=NC3=C2C=CC=C3)C2=C1C=CC=C2
C31H25NO2
CCCOC1=C2C=CC=CC2=C(OCC2=C3C=CC=CC3=NC3=C2C=CC=C3)C2=C1C=CC=C2
null
9-{[(10-propoxyanthracen-9-yl)oxy]methyl}acridine
null
null
null
InChI=1S/C22H17F4N9/c1-2-15(13-9-32-34(10-13)16-6-4-3-5-14(16)23)35-20-17(19(27)30-11-31-20)18(33-35)12-7-28-21(29-8-12)22(24,25)26/h3-11,15H,2H2,1H3,(H2,27,30,31)/t15-/m0/s1
AFZUNERWCCUFTA-HNNXBMFYSA-N
CC[C@@H](C1=CN(N=C1)C2=CC=CC=C2F)N3C4=NC=NC(=C4C(=N3)C5=CN=C(N=C5)C(F)(F)F)N
C22H17F4N9
CCC(C1=CN(N=C1)C2=CC=CC=C2F)N3C4=NC=NC(=C4C(=N3)C5=CN=C(N=C5)C(F)(F)F)N
1-[(1S)-1-[1-(2-fluorophenyl)pyrazol-4-yl]propyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazolo[3,4-d]pyrimidin-4-amine
1-[(1S)-1-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]propyl]-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
null
null
null
InChI=1S/C23H21F3/c1-4-5-16-7-9-19(21(24)13-16)20-11-10-18(22(25)23(20)26)17-8-6-14(2)15(3)12-17/h6-13H,4-5H2,1-3H3
AGACRLCARCEZAE-UHFFFAOYSA-N
CCCC1=CC(F)=C(C=C1)C1=C(F)C(F)=C(C=C1)C1=CC(C)=C(C)C=C1
C23H21F3
null
null
2,3-difluoro-4-(2-fluoro-4-propylphenyl)-3',4'-dimethyl-1,1'-biphenyl
null
null
null
InChI=1S/C28H27ClN8OS/c1-16-33-25(18-4-2-5-19(12-18)27-35-36-28(30)39-27)26(34-16)23(38)13-17-8-9-21(14-22(17)29)37-11-10-31-24(37)15-32-20-6-3-7-20/h2,4-5,8-12,14,20,32H,3,6-7,13,15H2,1H3,(H2,30,36)(H,33,34)
AGADQENZWNQACO-UHFFFAOYSA-N
CC1=NC(C(=O)CC2=C(Cl)C=C(C=C2)N2C=CN=C2CNC2CCC2)=C(N1)C1=CC(=CC=C1)C1=NN=C(N)S1
C28H27ClN8OS
null
null
1-{5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-2-methyl-1H-imidazol-4-yl}-2-(2-chloro-4-{2-[(cyclobutylamino)methyl]-1H-imidazol-1-yl}phenyl)ethan-1-one
null
null
null
InChI=1S/C21H12Br2ClIN4O/c22-15-11-18(29-9-7-19(25)28-29)16(23)10-14(15)12-4-1-2-6-17(12)27-21(30)13-5-3-8-26-20(13)24/h1-11H,(H,27,30)
AGAGVEDOAOAPEX-UHFFFAOYSA-N
ClC1=C(C=CC=N1)C(=O)NC1=C(C=CC=C1)C1=C(Br)C=C(N2C=CC(I)=N2)C(Br)=C1
C21H12Br2ClIN4O
null
null
2-chloro-N-[2',5'-dibromo-4'-(3-iodo-1H-pyrazol-1-yl)-[1,1'-biphenyl]-2-yl]pyridine-3-carboxamide
null
null
null
InChI=1S/C36H54N2O4.2ClH/c1-5-9-19-37(20-10-6-2)23-13-25-41-29-15-17-31-33(27-29)35(39)32-18-16-30(28-34(32)36(31)40)42-26-14-24-38(21-11-7-3)22-12-8-4;;/h15-18,27-28H,5-14,19-26H2,1-4H3;2*1H
AGAORWFRHOLWIW-UHFFFAOYSA-N
CCCCN(CCCC)CCCOC1=CC=C2C(=O)C3=CC(OCCCN(CCCC)CCCC)=CC=C3C(=O)C2=C1.Cl.Cl
C36H56Cl2N2O4
Cl.Cl.CCCCN(CCCC)CCCOC1=CC=C2C(=O)C3=CC(OCCCN(CCCC)CCCC)=CC=C3C(=O)C2=C1
null
2,6-bis[3-(dibutylamino)propoxy]-9,10-dihydroanthracene-9,10-dione dihydrochloride
null
null
null
InChI=1S/C12H13NO3/c1-9-4-3-5-10(8-9)13-11(14)6-7-12(15)16-2/h3-8H,1-2H3,(H,13,14)/b7-6+
AGAPSEQKUAYHRY-VOTSOKGWSA-N
CC1=CC(=CC=C1)NC(=O)/C=C/C(=O)OC
C12H13NO3
CC1=CC(=CC=C1)NC(=O)C=CC(=O)OC
methyl (E)-4-(3-methylanilino)-4-oxobut-2-enoate
methyl (2E)-3-[(3-methylphenyl)carbamoyl]prop-2-enoate
{"alternativeParents":["CHEMONTID:0003282","CHEMONTID:0001091","CHEMONTID:0000324","CHEMONTID:0003416","CHEMONTID:0003626","CHEMONTID:0001663","CHEMONTID:0001137","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000285","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C23H11Br2ClF6N4O/c24-15-10-36(35-20(15)25)11-8-13(22(27,28)29)18(14(9-11)23(30,31)32)12-4-1-2-6-17(12)34-21(37)19-16(26)5-3-7-33-19/h1-10H,(H,34,37)
AGAQXHOFVHTETR-UHFFFAOYSA-N
FC(F)(F)C1=CC(=CC(=C1C1=C(NC(=O)C2=C(Cl)C=CC=N2)C=CC=C1)C(F)(F)F)N1C=C(Br)C(Br)=N1
C23H11Br2ClF6N4O
null
null
3-chloro-N-[4'-(3,4-dibromo-1H-pyrazol-1-yl)-2',6'-bis(trifluoromethyl)-[1,1'-biphenyl]-2-yl]pyridine-2-carboxamide
null
null
null
InChI=1S/C15H14N6.2ClH/c16-14(17)10-3-1-9(2-4-10)12-8-21-6-5-11(15(18)19)7-13(21)20-12;;/h1-8H,(H3,16,17)(H3,18,19);2*1H
AGAROGDBOCFFNI-UHFFFAOYSA-N
NC(=N)C1=CC=C(C=C1)C1=CN2C=CC(=CC2=N1)C(N)=N.Cl.Cl
C15H16Cl2N6
null
null
2-(4-carbamimidoylphenyl)imidazo[1,2-a]pyridine-7-carboximidamide dihydrochloride
null
null
null
InChI=1S/C26H30O7/c1-15-8-17-10-21(28-4)23(30-6)12-19(17)25(3,32-15)14-26(27)20-13-24(31-7)22(29-5)11-18(20)9-16(2)33-26/h8-13,27H,14H2,1-7H3
AGAWIJVDFNBLGK-UHFFFAOYSA-N
COC1=C(OC)C=C2C(C=C(C)OC2(C)CC2(O)OC(C)=CC3=CC(OC)=C(OC)C=C23)=C1
C26H30O7
null
null
1-[(6,7-dimethoxy-1,3-dimethyl-1H-isochromen-1-yl)methyl]-6,7-dimethoxy-3-methyl-1H-isochromen-1-ol
null
null
null
InChI=1S/C14H28O2/c1-4-7-9-13(10-8-5-2)11-12-14(15)16-6-3/h13H,4-12H2,1-3H3
AGAWKBNBZGXVRW-UHFFFAOYSA-N
CCCCC(CCCC)CCC(=O)OCC
C14H28O2
CCCCC(CCCC)CCC(=O)OCC
ethyl 4-butyloctanoate
ethyl 4-butyloctanoate
{"alternativeParents":["CHEMONTID:0001238","CHEMONTID:0001137","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","substituents":["Fatty aci...
null
null
InChI=1S/C25H22F3NO5S/c1-16-3-10-21(11-4-16)35(31,32)34-19-7-5-17(6-8-19)23-22-12-9-20(33-2)15-18(22)13-14-29(23)24(30)25(26,27)28/h3-12,15,23H,13-14H2,1-2H3
AGAWKRJPUYRNCV-UHFFFAOYSA-N
COC1=CC=C2C(N(CCC2=C1)C(=O)C(F)(F)F)C1=CC=C(O[S](=O)(=O)C2=CC=C(C)C=C2)C=C1
C25H22F3NO5S
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3C4=C(CCN3C(=O)C(F)(F)F)C=C(C=C4)OC
[4-[6-methoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl] 4-methylbenzenesulfonate
4-[6-methoxy-2-(2,2,2-trifluoroacetyl)-1,2,3,4-tetrahydroisoquinolin-1-yl]phenyl 4-methylbenzene-1-sulfonate
{"alternativeparents":["CHEMONTID:0003278","CHEMONTID:0004309","CHEMONTID:0003276","CHEMONTID:0002237","CHEMONTID:0004233","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001178","CHEMONTID:0001664","CHEMONTID:0001157","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0000278","CHEMONTID:000394...
{"ca":1,"ep":1,"jp":1,"us":4}
null
InChI=1S/C23H21BrClF3N6O2S/c1-4-6-13-7-5-8-17(34-22(35)32(2)30-31-34)14(13)12-36-19-10-16(25)18(9-15(19)23(26,27)28)33-20(24)11-29-21(33)37-3/h5,7-11H,4,6,12H2,1-3H3
AGAYRONRZSQCRR-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(N2C(Br)=CN=C2SC)C(Cl)=C1)C(F)(F)F
C23H21BrClF3N6O2S
null
null
1-[2-({4-[5-bromo-2-(methylsulfanyl)-1H-imidazol-1-yl]-5-chloro-2-(trifluoromethyl)phenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H29ClN4O2S/c1-6-19-23(15-36-27(19)18-10-11-18)21-13-24(29)26(12-17(21)4)35-14-22-20(16(2)3)8-7-9-25(22)33-28(34)32(5)30-31-33/h7-9,12-13,15,18H,2,6,10-11,14H2,1,3-5H3
AGAYTRWGVJZVAH-UHFFFAOYSA-N
CCC1=C(SC=C1C1=C(C)C=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C(Cl)=C1)C1CC1
C28H29ClN4O2S
null
null
1-(2-{[2-chloro-4-(5-cyclopropyl-4-ethylthiophen-3-yl)-5-methylphenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H24O4/c1-24-23(25-2)20-13-14-21(26-16-18-9-5-3-6-10-18)22(15-20)27-17-19-11-7-4-8-12-19/h3-15,23H,16-17H2,1-2H3
AGAZZSRAYDSKBF-UHFFFAOYSA-N
COC(OC)C1=CC(OCC2=CC=CC=C2)=C(OCC2=CC=CC=C2)C=C1
C23H24O4
null
null
1,2-bis(benzyloxy)-4-(dimethoxymethyl)benzene
null
null
null
InChI=1S/C30H48O5/c1-19(2)25-14-8-21(5)16-27(25)34-29(35-28-17-22(6)9-15-26(28)20(3)4)18-33-30(31)23-10-12-24(32-7)13-11-23/h10-13,19-22,25-29H,8-9,14-18H2,1-7H3/t21-,22?,25+,26?,27-,28?,29?/m0/s1
AGBDUQKLGRNTJT-APWOFMPWSA-N
COC1=CC=C(C=C1)C(=O)OCC(OC1CC(C)CCC1C(C)C)O[C@H]1C[C@@H](C)CC[C@@H]1C(C)C
C30H48O5
COC1=CC=C(C=C1)C(=O)OCC(OC1CC(C)CCC1C(C)C)OC1CC(C)CCC1C(C)C
null
2-{[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2-{[5-methyl-2-(propan-2-yl)cyclohexyl]oxy}ethyl 4-methoxybenzoate
null
null
null
InChI=1S/C36H22N6/c1-3-9-25(10-4-1)41-32-14-8-19-37-33(32)40-35(41)24-16-18-28-29-21-23(15-17-27(29)30(28)22-24)34-39-31-13-7-20-38-36(31)42(34)26-11-5-2-6-12-26/h1-22H
AGBGPHFTEMHOGV-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=CN=C2N=C1C1=CC2=C3C=CC(=CC3=C2C=C1)C1=NC2=CC=CN=C2N1C1=CC=CC=C1
C36H22N6
null
null
1-phenyl-2-(6-{3-phenyl-3H-imidazo[4,5-b]pyridin-2-yl}biphenylen-2-yl)-1H-imidazo[4,5-b]pyridine
null
null
null
InChI=1S/C40H46O9/c1-41-32-19-16-30(40-46-21-8-22-47-40)25-37(32)49-33-18-14-27(23-36(33)44-4)12-15-29-9-7-10-34(42-2)39(29)31-17-13-28(24-35(31)43-3)26-48-38-11-5-6-20-45-38/h7,9-10,13-14,16-19,23-25,38,40H,5-6,8,11-12,15,20-22,26H2,1-4H3
AGBGUWKIEJUUAB-UHFFFAOYSA-N
COC1=CC=C(C=C1OC1=C(OC)C=C(CCC2=C(C(OC)=CC=C2)C2=C(OC)C=C(COC3CCCCO3)C=C2)C=C1)C1OCCCO1
C40H46O9
null
null
2-{3-[4-(2-{2',6-dimethoxy-4'-[(oxan-2-yloxy)methyl]-[1,1'-biphenyl]-2-yl}ethyl)-2-methoxyphenoxy]-4-methoxyphenyl}-1,3-dioxane
null
null
null
InChI=1S/C19H16BrF3N2O2/c1-2-27-18(26)8-16(12-3-5-14(6-4-12)19(21,22)23)17(9-24)13-7-15(20)11-25-10-13/h3-7,10-11,16-17H,2,8H2,1H3/t16-,17-/m1/s1
AGBHWWJXHDJUIC-RXQGYGPJSA-N
CCOC(=O)C[C@@H]([C@H](C#N)C1=CN=CC(Br)=C1)C1=CC=C(C=C1)C(F)(F)F
C19H16BrF3N2O2
null
null
ethyl (3S,4S)-4-(5-bromopyridin-3-yl)-4-cyano-3-[4-(trifluoromethyl)phenyl]butanoate
null
null
null
InChI=1S/C28H31F4N7O4S/c1-4-33-42-16(2)28(18-6-5-7-19(12-18)41-3)14-21(36-43-28)26-34-27(44-37-26)17-8-10-38(11-9-17)23(40)15-39-22(25(31)32)13-20(35-39)24(29)30/h4-7,12-13,16-17,24-25H,8-11,14-15H2,1-3H3
AGBJQBCQXRFONV-UHFFFAOYSA-N
COC1=CC=CC(=C1)C1(CC(=NO1)C1=NSC(=N1)C1CCN(CC1)C(=O)CN1N=C(C=C1C(F)F)C(F)F)C(C)ON=CC
C28H31F4N7O4S
null
null
2-[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]-1-{4-[3-(5-{1-[(ethylideneamino)oxy]ethyl}-5-(3-methoxyphenyl)-4,5-dihydro-1,2-oxazol-3-yl)-1,2,4-thiadiazol-5-yl]piperidin-1-yl}ethan-1-one
null
null
null
InChI=1S/C30H35N5O2/c1-30(2,3)35-29(36)34-28-25(23-14-8-5-9-15-23)18-24-20-32-27(19-26(24)33-28)31-16-10-11-17-37-21-22-12-6-4-7-13-22/h4-9,12-15,18-20H,10-11,16-17,21H2,1-3H3,(H,31,32)(H2,33,34,35,36)
AGBNJNFGKVBPSE-UHFFFAOYSA-N
CC(C)(C)NC(=O)NC1=C(C=C2C=NC(=CC2=N1)NCCCCOCC3=CC=CC=C3)C4=CC=CC=C4
C30H35N5O2
CC(C)(C)NC(=O)NC1=C(C=C2C=NC(=CC2=N1)NCCCCOCC3=CC=CC=C3)C4=CC=CC=C4
1-tert-butyl-3-[3-phenyl-7-(4-phenylmethoxybutylamino)-1,6-naphthyridin-2-yl]urea
1-(7-{[4-(benzyloxy)butyl]amino}-3-phenyl-1,6-naphthyridin-2-yl)-3-tert-butylurea
{"alternativeParents":["CHEMONTID:0001857","CHEMONTID:0002542","CHEMONTID:0000283","CHEMONTID:0003886","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0002449"],"directParent":"CHEMONTID:0002317","intermediateNodes":[...
null
null
InChI=1S/C38H40/c1-4-7-14-34-35(15-8-5-2)37-18-17-28-21-31-22-29-19-26-12-10-11-13-27(26)20-30(29)23-32(31)24-33(28)25-38(37)36(34)16-9-6-3/h10-13,17-25H,4-9,14-16H2,1-3H3
AGBPVYVCZQMTSO-UHFFFAOYSA-N
null
C38H40
null
6,7,8-tributylhexacyclo[12.12.0.03,12.05,9.016,25.018,23]hexacosa-1(26),2,4,6,8,10,12,14,16,18,20,22,24-tridecaene
6,7,8-tributylhexacyclo[12.12.0.0³,¹².0⁵,⁹.0¹⁶,²⁵.0¹⁸,²³]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaene
null
null
null
InChI=1S/C18H13F4N7O2/c1-27-18(30)29(26-25-27)14-4-2-3-12(19)11(14)9-31-15-6-5-10(16(23-15)17(20)21)13-7-8-28(22)24-13/h2-8,17H,9H2,1H3
AGBZSXKKSIBZPA-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC=C(C3=NN(F)C=C3)C(=N2)C(F)F)C(F)=CC=C1
C18H13F4N7O2
null
null
1-[2-({[6-(difluoromethyl)-5-(1-fluoro-1H-pyrazol-3-yl)pyridin-2-yl]oxy}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C15H26N2O5/c1-10(21-11(2)18)12(13(19)17-8-6-7-9-17)16-14(20)22-15(3,4)5/h10,12H,6-9H2,1-5H3,(H,16,20)/t10-,12+/m1/s1
AGBZVDNNFXAJEC-PWSUYJOCSA-N
C[C@H]([C@@H](C(=O)N1CCCC1)NC(=O)OC(C)(C)C)OC(=O)C
C15H26N2O5
CC(C(C(=O)N1CCCC1)NC(=O)OC(C)(C)C)OC(=O)C
[(2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-pyrrolidin-1-ylbutan-2-yl] acetate
(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxo-4-(pyrrolidin-1-yl)butan-2-yl acetate
null
{"cn":1,"us":2}
null
InChI=1S/C22H15F5N6O4S/c1-2-38(35,36)20-18(29-16-11-17(28-12-32(16)20)37-13-6-4-3-5-7-13)31-8-9-33-14(19(31)34)10-15(30-33)21(23,24)22(25,26)27/h3-12H,2H2,1H3
AGCJZNYSCQWQNF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(OC3=CC=CC=C3)N=CN12)N1C=CN2N=C(C=C2C1=O)C(F)(F)C(F)(F)F
C22H15F5N6O4S
null
null
5-[3-(ethanesulfonyl)-7-phenoxyimidazo[1,2-c]pyrimidin-2-yl]-2-(1,1,2,2,2-pentafluoroethyl)-4H,5H-pyrazolo[1,5-a]pyrazin-4-one
null
null
null
InChI=1S/C17H23NO5/c1-11(19)18-15(17(21)22)13-8-5-9-14(16(13)20)23-10-12-6-3-2-4-7-12/h2-4,6-7,13-16,20H,5,8-10H2,1H3,(H,18,19)(H,21,22)
AGCLHZHGNGDJSX-UHFFFAOYSA-N
CC(=O)NC(C1CCCC(OCC2=CC=CC=C2)C1O)C(O)=O
C17H23NO5
null
null
2-[3-(benzyloxy)-2-hydroxycyclohexyl]-2-acetamidoacetic acid
null
null
null
InChI=1S/C19H13F6NO2/c20-12-4-1-3-11(9-12)14(10-26)13(7-8-28-18(27)19(23,24)25)17-15(21)5-2-6-16(17)22/h1-6,9,13-14H,7-8H2/t13-,14+/m1/s1
AGCMRFDNWPRFJS-KGLIPLIRSA-N
FC1=CC=CC(=C1)[C@H](C#N)[C@@H](CCOC(=O)C(F)(F)F)C1=C(F)C=CC=C1F
C19H13F6NO2
null
null
(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-(3-fluorophenyl)butyl 2,2,2-trifluoroacetate
null
null
null
InChI=1S/C19H16N4O5/c24-19(21-12-4-11-20-21)18(15-7-9-16(10-8-15)23(27)28)17(13-22(25)26)14-5-2-1-3-6-14/h1-12,17-18H,13H2/t17-,18+/m1/s1
AGCPCBSURFZNHI-MSOLQXFVSA-N
C1=CC=C(C=C1)[C@@H](C[N+](=O)[O-])[C@H](C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3C=CC=N3
C19H16N4O5
C1=CC=C(C=C1)C(C[N+](=O)[O-])C(C2=CC=C(C=C2)[N+](=O)[O-])C(=O)N3C=CC=N3
(2R,3S)-4-nitro-2-(4-nitrophenyl)-3-phenyl-1-pyrazol-1-ylbutan-1-one
(2R,3S)-4-nitro-2-(4-nitrophenyl)-3-phenyl-1-(1H-pyrazol-1-yl)butan-1-one
null
null
null
InChI=1S/C20H17F2N3O3/c1-12-5-13(10-25-19(12)9-24)17(8-23)15(7-20(26)28-11-27-2)16-6-14(21)3-4-18(16)22/h3-6,10,15,17H,7,11H2,1-2H3/t15-,17-/m1/s1
AGCRDSXAULHDHN-NVXWUHKLSA-N
COCOC(=O)C[C@@H]([C@H](C#N)C1=CN=C(C#N)C(C)=C1)C1=C(F)C=CC(F)=C1
C20H17F2N3O3
null
null
methoxymethyl (3S,4S)-4-cyano-4-(6-cyano-5-methylpyridin-3-yl)-3-(2,5-difluorophenyl)butanoate
null
null
null
InChI=1S/C23H32F2N6O3S2/c1-29-11-13-30(14-12-29)8-3-15-36(33,34)31-9-6-16(7-10-31)27-23-28-22(26)21(35-23)20(32)19-17(24)4-2-5-18(19)25/h2,4-5,16H,3,6-15,26H2,1H3,(H,27,28)
AGCRKTKJQTVTFM-UHFFFAOYSA-N
CN1CCN(CCC[S](=O)(=O)N2CCC(CC2)NC2=NC(N)=C(S2)C(=O)C2=C(F)C=CC=C2F)CC1
C23H32F2N6O3S2
CN1CCN(CC1)CCCS(=O)(=O)N2CCC(CC2)NC3=NC(=C(S3)C(=O)C4=C(C=CC=C4F)F)N
[4-amino-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]-1,3-thiazol-5-yl]-(2,6-difluorophenyl)methanone
5-(2,6-difluorobenzoyl)-N2-{1-[3-(4-methylpiperazin-1-yl)propanesulfonyl]piperidin-4-yl}-1,3-thiazole-2,4-diamine
null
{"wo":1,"ep":1,"ca":1,"us":1}
null
InChI=1S/2C10H14O.2ClH.2Cl.2Rh/c2*1-7(2)9-5-4-8(3)10(11)6-9;;;;;;/h2*4,9H,1,5-6H2,2-3H3;2*1H;;;;/q;;;;2*-1;2*+1
AGCRULQKVJAITL-UHFFFAOYSA-N
[H+].[H+].C[C]12=[CH2][Rh+]1134([Cl-])[Cl-][Rh+]567([Cl-])([Cl-]1)[CH2]=[C]5(C)C1C[CH]6=[C]7(C)C(=O)C1.C[C]31=[CH]4CC2CC1=O
C20H30Cl4O2Rh2
null
null
null
null
null
null
InChI=1S/C14H13ClFN3O4S2/c1-25-10(20)5-17-11(8(16)4-7(15)13(17)24)19-12(21)9-2-3-23-6-18(9)14(19)22/h4,9H,2-3,5-6H2,1H3
AGCUAXFRVXFBNT-UHFFFAOYSA-N
CSC(=O)CN1C(=S)C(Cl)=CC(F)=C1N1C(=O)C2CCOCN2C1=O
C14H13ClFN3O4S2
null
null
2-{5-chloro-3-fluoro-1-[2-(methylsulfanyl)-2-oxoethyl]-6-sulfanylidene-1,6-dihydropyridin-2-yl}-hexahydro-1H-imidazo[1,5-c][1,3]oxazine-1,3-dione
null
null
null
InChI=1S/C25H24F6N6O5S/c1-5-43(39,40)21-19(35-23-34-7-14(10-37(21)23)20-32-8-15(41-4)9-33-20)16-11-36(13(2)3)18(6-17(16)38)42-12-24(27,28)22(26)25(29,30)31/h6-11,13,22H,5,12H2,1-4H3
AGCVLKWFLXZHBJ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(=CN12)C1=NC=C(OC)C=N1)C1=CN(C(C)C)C(OCC(F)(F)C(F)C(F)(F)F)=CC1=O
C25H24F6N6O5S
null
null
5-[3-(ethanesulfonyl)-6-(5-methoxypyrimidin-2-yl)imidazo[1,2-a]pyrimidin-2-yl]-2-(2,2,3,4,4,4-hexafluorobutoxy)-1-(propan-2-yl)-1,4-dihydropyridin-4-one
null
null
null
InChI=1S/C17H11N5/c18-10-13-15-12-8-4-5-9-14(12)20-17(22(15)21-16(13)19)11-6-2-1-3-7-11/h1-9H,(H2,19,21)
AGCWWPCMFQEYEV-UHFFFAOYSA-N
NC1=NN2C(=C1C#N)C1=CC=CC=C1N=C2C1=CC=CC=C1
C17H11N5
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C4=C(C(=NN42)N)C#N
2-amino-5-phenylpyrazolo[1,5-c]quinazoline-1-carbonitrile
2-amino-5-phenylpyrazolo[1,5-c]quinazoline-1-carbonitrile
{"alternativeParents":["CHEMONTID:0000305","CHEMONTID:0000075","CHEMONTID:0003886","CHEMONTID:0002279","CHEMONTID:0000087","CHEMONTID:0004144","CHEMONTID:0000362","CHEMONTID:0004139","CHEMONTID:0002450","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000485","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecul...
null
null
InChI=1S/C22H24ClN3O6/c1-4-11-31-17(27)12-13(2)32-21(29)18-15(23)9-10-16(24-18)26-20(28)19(25(3)22(26)30)14-7-5-6-8-14/h4,9-10,13H,1,5-8,11-12H2,2-3H3
AGDFJWRKKZZJCM-UHFFFAOYSA-N
CC(CC(=O)OCC=C)OC(=O)C1=NC(=CC=C1Cl)N1C(=O)N(C)C(=C2CCCC2)C1=O
C22H24ClN3O6
null
null
prop-2-en-1-yl 3-[3-chloro-6-(4-cyclopentylidene-3-methyl-2,5-dioxoimidazolidin-1-yl)pyridine-2-carbonyloxy]butanoate
null
null
null
InChI=1S/C35H34N8O5/c1-35(2,39-31(45)25-6-3-19(12-36)9-26(25)20-4-5-20)42-18-23(13-37-42)41-16-24(17-41)40-14-21-10-27-28(11-22(21)15-40)34(48)43(33(27)47)29-7-8-30(44)38-32(29)46/h3,6,9-11,13,18,20,24,29H,4-5,7-8,14-17H2,1-2H3,(H,39,45)(H,38,44,46)
AGDILJILFLNYSZ-UHFFFAOYSA-N
CC(C)(NC(=O)C1=C(C=C(C=C1)C#N)C1CC1)N1C=C(C=N1)N1CC(C1)N1CC2=C(C1)C=C1C(=O)N(C3CCC(=O)NC3=O)C(=O)C1=C2
C35H34N8O5
CC(C)(NC(=O)C1=C(C=C(C=C1)C#N)C1CC1)N1C=C(C=N1)N1CC(C1)N1CC2=C(C1)C=C1C(=O)N(C3CCC(=O)NC3=O)C(=O)C1=C2
null
4-cyano-2-cyclopropyl-N-[2-(4-{3-[6-(2,6-dioxopiperidin-3-yl)-5,7-dioxo-1H,2H,3H,5H,6H,7H-pyrrolo[3,4-f]isoindol-2-yl]azetidin-1-yl}-1H-pyrazol-1-yl)propan-2-yl]benzamide
null
null
null
InChI=1S/C58H86N16O19/c1-31(66-52(87)37(12-6-7-23-59)68-45(78)29-65-51(86)42(30-75)73-55(90)41(27-33-10-4-3-5-11-33)72-49(84)36(60)26-34-15-17-35(76)18-16-34)48(83)70-39(19-21-46(79)80)50(85)64-28-44(77)69-38(13-8-24-63-58(61)62)54(89)71-40(20-22-47(81)82)53(88)67-32(2)56(91)74-25-9-14-43(74)57(92)93/h3-5,10-11,15-18,3...
AGDLRIATBYGLQX-PLKCTNIISA-N
C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O
C58H86N16O19
null
null
(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-phenylpropanamido]-3-hydroxypropanamido]acetamido}hexanamido]propanamido]-4-carboxybutanamido]acetamido}-5-carbamimidamidopentanamido]-4-carboxybutanamido]propanoyl]pyrrolidine-2-carboxyl...
null
null
null
InChI=1S/C21H22ClF3N2O5S2/c1-20(2,11-33(3)29)27-18(26-15-9-8-12(10-14(15)22)21(23,24)25)17-13(19(27)28)6-5-7-16(17)32-34(4,30)31/h5-10,18,26H,11H2,1-4H3
AGDMQISRGZQCFD-UHFFFAOYSA-N
C[S](=O)CC(C)(C)N1C(NC2=C(Cl)C=C(C=C2)C(F)(F)F)C2=C(O[S](C)(=O)=O)C=CC=C2C1=O
C21H22ClF3N2O5S2
CS(=O)CC(C)(C)N1C(NC2=C(Cl)C=C(C=C2)C(F)(F)F)C2=C(OS(C)(=O)=O)C=CC=C2C1=O
null
3-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-2-(1-methanesulfinyl-2-methylpropan-2-yl)-1-oxo-2,3-dihydro-1H-isoindol-4-yl methanesulfonate
null
null
null
InChI=1S/C19H22O2/c1-13(2)12-15-11-10-14-8-6-7-9-16(14)17(15)18(20)21-19(3,4)5/h6-11H,1,12H2,2-5H3
AGDNIYSGTWZLII-UHFFFAOYSA-N
CC(=C)CC1=C(C(=O)OC(C)(C)C)C2=C(C=CC=C2)C=C1
C19H22O2
null
null
tert-butyl 2-(2-methylprop-2-en-1-yl)naphthalene-1-carboxylate
null
null
null
InChI=1S/C23H21ClFN5O2S/c1-4-14-11-21(17(24)12-15(14)22-20(32-3)9-6-10-26-22)33-13-16-18(25)7-5-8-19(16)30-23(31)29(2)27-28-30/h5-12H,4,13H2,1-3H3
AGDOZWXEEIUQRY-UHFFFAOYSA-N
CCC1=C(C=C(Cl)C(SCC2=C(C=CC=C2F)N2N=NN(C)C2=O)=C1)C1=C(OC)C=CC=N1
C23H21ClFN5O2S
null
null
1-[2-({[2-chloro-5-ethyl-4-(3-methoxypyridin-2-yl)phenyl]sulfanyl}methyl)-3-fluorophenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C34H26F3NO3/c1-32(20-28(39)23-14-6-3-7-15-23)26-18-10-8-16-24(26)29-25-17-9-11-19-27(25)38(21-22-12-4-2-5-13-22)31(40)30(29)33(32,41)34(35,36)37/h2-19,41H,20-21H2,1H3/t32-,33+/m1/s1
AGDPLFDWIIZKLK-YEZZKJRGSA-N
C[C@@]1(CC(=O)C2=CC=CC=C2)C2=CC=CC=C2C2=C(C(=O)N(CC3=CC=CC=C3)C3=CC=CC=C23)[C@@]1(O)C(F)(F)F
C34H26F3NO3
CC1(CC(=O)C2=CC=CC=C2)C2=CC=CC=C2C2=C(C(=O)N(CC3=CC=CC=C3)C3=CC=CC=C23)C1(O)C(F)(F)F
null
(7R,8R)-5-benzyl-7-hydroxy-8-methyl-8-(2-oxo-2-phenylethyl)-7-(trifluoromethyl)-5H,6H,7H,8H-benzo[k]phenanthridin-6-one
null
null
null
InChI=1S/C25H21N7O2S2/c1-17-28-31-32(29-17)24(22-13-12-21(36-22)19-10-6-3-7-11-19)30-34-15-20-16-35-25(26-20)27-23(33)14-18-8-4-2-5-9-18/h2-13,16H,14-15H2,1H3,(H,26,27,33)
AGDZEQISAYACLH-UHFFFAOYSA-N
CC1=NN(N=N1)C(=NOCC1=CSC(NC(=O)CC2=CC=CC=C2)=N1)C1=CC=C(S1)C1=CC=CC=C1
C25H21N7O2S2
CC1=NN(N=N1)C(=NOCC1=CSC(NC(=O)CC2=CC=CC=C2)=N1)C1=CC=C(S1)C1=CC=CC=C1
null
N-{4-[({[(5-methyl-2H-1,2,3,4-tetrazol-2-yl)(5-phenylthiophen-2-yl)methylidene]amino}oxy)methyl]-1,3-thiazol-2-yl}-2-phenylacetamide
null
null
null
InChI=1S/C7H3ClN4O3/c8-6-3-4(12(14)15)1-2-5(6)7(13)10-11-9/h1-3H
AGEBYEHRXGKBRI-UHFFFAOYSA-N
ClC1=C(C=CC(=C1)[N](=O)=O)C(=O)N=[N+]=[N-]
C7H3ClN4O3
null
null
2-chloro-4-nitrobenzoyl azide
null
null
null
InChI=1S/C28H35Cl2N7O/c1-18(2)21-13-22(26-33-34-35-36(26)3)15-24(14-21)31-27(38)32-28(7-8-28)9-11-37-10-6-19(17-37)12-20-4-5-23(29)16-25(20)30/h4-5,13-16,18-19H,6-12,17H2,1-3H3,(H2,31,32,38)
AGEFCZCEPZFXGC-UHFFFAOYSA-N
CC(C)C1=CC(NC(=O)NC2(CCN3CCC(CC4=C(Cl)C=C(Cl)C=C4)C3)CC2)=CC(=C1)C1=NN=NN1C
C28H35Cl2N7O
null
null
3-[1-(2-{3-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-yl}ethyl)cyclopropyl]-1-[3-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-5-(propan-2-yl)phenyl]urea
null
null
null
InChI=1S/C36H22N2S/c1-4-13-33-25(8-1)26-9-2-5-14-34(26)38(33)23-17-19-32-30(21-23)29-20-22(16-18-31(29)37-32)24-11-7-12-28-27-10-3-6-15-35(27)39-36(24)28/h1-21,37H
AGEFJNBWYINFFK-UHFFFAOYSA-N
N1C2=CC=C(C=C2C2=CC(=CC=C12)C1=C2SC3=CC=CC=C3C2=CC=C1)N1C2=CC=CC=C2C2=CC=CC=C12
C36H22N2S
null
null
6-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-9H-3,9'-bicarbazole
null
null
null
InChI=1S/2C14H18N4O2.2C6H5NO3.2Zn/c2*1-10-7-11(2)18(17-10)9-13(14(19)20)16-8-12-5-3-4-6-15-12;2*8-6-3-1-5(2-4-6)7(9)10;;/h2*3-7,13,16H,8-9H2,1-2H3,(H,19,20);2*1-4,8H;;/q;;;;2*+2/p-4
AGEGKCXBZZQBMY-UHFFFAOYSA-J
CC1=CC(C)=[N]2N1CC1[NH]3CC4=CC=CC=[N]4[Zn++]232([O-]C3=CC=C(C=C3)[N](=O)=O)[O-](C1=O)[Zn++]134([O-]C5=CC=C(C=C5)[N](=O)=O)[NH](CC5=CC=CC=[N]15)C(CN1C(C)=CC(C)=[N]31)C(=O)[O-]24
C40H42N10O10Zn2
null
null
null
null
null
null
InChI=1S/C18H16F5N7O5/c1-9-5-4-6-13(29-17(32)28(3)26-27-29)11(9)8-33-16(34-10(2)31)25-30-14(35-15(19)20)12(7-24-30)18(21,22)23/h4-7,15H,8H2,1-3H3
AGEICIFWUFGDMS-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC(OC(C)=O)=NN2N=CC(=C2OC(F)F)C(F)(F)F)C(C)=CC=C1
C18H16F5N7O5
null
null
{[5-(difluoromethoxy)-4-(trifluoromethyl)-1H-pyrazol-1-yl]imino}({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy})methyl acetate
null
null
null
InChI=1S/C13H19NO3.ClH/c1-8-10-7-11(16-3)13(17-4)12(15)9(10)5-6-14(8)2;/h7-8,15H,5-6H2,1-4H3;1H/t8-;/m0./s1
AGEMESWGXLEDHN-QRPNPIFTSA-N
Cl.COC1=C(OC)C(O)=C2CCN(C)[C@@H](C)C2=C1
C13H20ClNO3
null
null
(1S)-6,7-dimethoxy-1,2-dimethyl-1,2,3,4-tetrahydroisoquinolin-5-ol hydrochloride
null
null
null
InChI=1S/C24H23F3N4O/c1-14-5-3-6-17(11-14)30-10-9-28-22(30)21-18-7-4-8-19(18)23(32)31(21)20-13-16(24(25,26)27)12-15(2)29-20/h3,5-6,9-13,18-19,21H,4,7-8H2,1-2H3
AGEMNZMFHQWMOF-UHFFFAOYSA-N
null
C24H23F3N4O
null
1-[1-(3-methylphenyl)imidazol-2-yl]-2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-1,3a,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-3-one
2-[6-methyl-4-(trifluoromethyl)pyridin-2-yl]-3-[1-(3-methylphenyl)-1H-imidazol-2-yl]-octahydrocyclopenta[c]pyrrol-1-one
null
null
null
InChI=1S/C21H19ClN8O2/c1-12-19(10-24-20(25-12)17-9-23-8-16(26-17)13-6-7-13)32-11-14-15(22)4-3-5-18(14)30-21(31)29(2)27-28-30/h3-5,8-10,13H,6-7,11H2,1-2H3
AGEOJWCKGDWVKY-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(N=C2C)C2=NC(=CN=C2)C2CC2)C(Cl)=CC=C1
C21H19ClN8O2
null
null
1-[3-chloro-2-({[2-(6-cyclopropylpyrazin-2-yl)-4-methylpyrimidin-5-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H27N3O2S/c1-17(2,3)10-7-8-11-12(9-10)24-16-19-13(15(22)23)14(21(11)16)20-18(4,5)6/h10,20H,7-9H2,1-6H3,(H,22,23)
AGEPSXPHVWNNIM-UHFFFAOYSA-N
CC(C)(C)C1CCC2=C(C1)SC3=NC(=C(N23)NC(C)(C)C)C(=O)O
C18H27N3O2S
CC(C)(C)C1CCC2=C(C1)SC3=NC(=C(N23)NC(C)(C)C)C(=O)O
6-tert-butyl-1-(tert-butylamino)-5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazole-2-carboxylic acid
10-tert-butyl-3-(tert-butylamino)-7-thia-2,5-diazatricyclo[6.4.0.0²,⁶]dodeca-1(8),3,5-triene-4-carboxylic acid
null
{"wo":1}
null
InChI=1S/C18H15ClN4O3/c1-2-26-18(25)17-21-15(11-19)23(22-17)14-9-4-3-7-12(14)16(24)13-8-5-6-10-20-13/h3-10H,2,11H2,1H3
AGESQOKIJITEFC-UHFFFAOYSA-N
CCOC(=O)C1=NN(C(=N1)CCl)C2=CC=CC=C2C(=O)C3=CC=CC=N3
C18H15ClN4O3
CCOC(=O)C1=NN(C(=N1)CCl)C2=CC=CC=C2C(=O)C3=CC=CC=N3
ethyl 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1,2,4-triazole-3-carboxylate
ethyl 5-(chloromethyl)-1-[2-(pyridine-2-carbonyl)phenyl]-1H-1,2,4-triazole-3-carboxylate
{"alternativeParents":["CHEMONTID:0003314","CHEMONTID:0001322","CHEMONTID:0000321","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001026"],"directParent":"CHEMONTID:0004297","intermediateNodes":[...
{"gb":1,"us":1}
null
InChI=1S/C20H13NO4S2.Ag/c22-26(23)17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)27(24,25)21-26;/h1-12,21H;
AGEUVNRYDIFWDO-UHFFFAOYSA-N
[Ag].O=[S]1(=O)N[S](=O)(=O)C2=C(C3=CC=CC=C3C=C2)C2=C1C=CC1=CC=CC=C21
C20H13AgNO4S2
null
null
12λ⁶,14λ⁶-dithia-13-azapentacyclo[13.8.0.0²,¹¹.0³,⁸.0¹⁸,²³]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-12,12,14,14-tetrone silver
null
null
null
InChI=1S/C26H38N6O6/c1-2-3-10-18(24(36)30-27)28-23(35)19(16-33)29-25(37)20-11-7-14-31(20)26(38)21-12-13-22(34)32(21)15-17-8-5-4-6-9-17/h4-6,8-9,18-21,33H,2-3,7,10-16,27H2,1H3,(H,28,35)(H,29,37)(H,30,36)/t18-,19-,20-,21-/m0/s1
AGEWKDOFBAWSQD-TUFLPTIASA-N
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1CC1=CC=CC=C1)C(=O)NN
C26H38N6O6
null
null
(2S)-2-{[(2S)-1-[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-N-[(1S)-1-(hydrazinecarbonyl)pentyl]-3-hydroxypropanamide
null
null
null
InChI=1S/C26H20N2O5S3/c29-35(30,22-10-6-9-21(15-22)33-20-7-2-1-3-8-20)26-16-23(18-34-26)36(31,32)28-17-19-13-14-27-25-12-5-4-11-24(19)25/h1-16,18,28H,17H2
AGEWYSNXLHNQKS-UHFFFAOYSA-N
O=[S](=O)(NCC1=CC=NC2=C1C=CC=C2)C1=CSC(=C1)[S](=O)(=O)C1=CC(OC2=CC=CC=C2)=CC=C1
C26H20N2O5S3
null
null
5-(3-phenoxybenzenesulfonyl)-N-[(quinolin-4-yl)methyl]thiophene-3-sulfonamide
null
null
null
InChI=1S/C16H10Br2S/c17-13-7-3-4-8-14(13)19-15-10-9-11-5-1-2-6-12(11)16(15)18/h1-10H
AGEXIQUAICQXRH-UHFFFAOYSA-N
BrC1=C(SC2=C(Br)C3=C(C=CC=C3)C=C2)C=CC=C1
C16H10Br2S
null
null
1-bromo-2-[(2-bromophenyl)sulfanyl]naphthalene
null
null
null
InChI=1S/C7H7Br/c8-6-7-4-2-1-3-5-7/h1-5H,6H2/i1D,2D,3D,4D,5D,6D2
AGEZXYOZHKGVCM-XZJKGWKKSA-N
[2H]C1=C(C(=C(C(=C1[2H])[2H])C([2H])([2H])Br)[2H])[2H]
C7H7Br
C1=CC=C(C=C1)CBr
1-[bromo(dideuterio)methyl]-2,3,4,5,6-pentadeuteriobenzene
1-[bromo(²H₂)methyl](²H₅)benzene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001515","CHEMONTID:0004150","CHEMONTID:0001025"],"substituents":["Benzyl bromide","Hydrocarbon derivative","Organobromide","Organohalogen compound","Alkyl halide","Alkyl bromide","Aromatic homomonocyclic compound"],"superclass":"CHEMONTID:0002448","subclass":"CH...
null
null
InChI=1S/C26H22ClF4N9O2/c1-32-13-16-19(8-5-9-21(16)42-2)39-22(34-25(28)37-39)23(41)33-18-11-10-14(12-17(18)27)15-6-3-4-7-20(15)40-36-24(35-38-40)26(29,30)31/h3-12,22,32H,13H2,1-2H3,(H,33,41)(H,34,37)
AGFDKJFTRVVGNB-UHFFFAOYSA-N
CNCC1=C(C=CC=C1OC)N1N=C(F)NC1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)N1N=NC(=N1)C(F)(F)F
C26H22ClF4N9O2
CNCC1=C(C=CC=C1OC)N1N=C(F)NC1C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)N1N=NC(=N1)C(F)(F)F
null
N-{3-chloro-2'-[5-(trifluoromethyl)-2H-1,2,3,4-tetrazol-2-yl]-[1,1'-biphenyl]-4-yl}-3-fluoro-1-{3-methoxy-2-[(methylamino)methyl]phenyl}-4,5-dihydro-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C21H20BrN3OS2/c1-27-15-11-17(23-18(12-15)28-2)20-24-19(13-6-5-7-14(22)10-13)16-8-3-4-9-26-21(16)25-20/h5-7,10-12H,3-4,8-9H2,1-2H3
AGFDNSVRWDTVQR-UHFFFAOYSA-N
CSC1=CC(SC)=NC(=C1)C1=NC(=C2CCCCOC2=N1)C1=CC(Br)=CC=C1
C21H20BrN3OS2
null
null
2-[4-(3-bromophenyl)-5H,6H,7H,8H-oxepino[2,3-d]pyrimidin-2-yl]-4,6-bis(methylsulfanyl)pyridine
null
null
null
InChI=1S/2C10H15.C9H11.3CO.2Fe.Ga/c2*1-6-7(2)9(4)10(5)8(6)3;1-7-4-8(2)6-9(3)5-7;3*1-2;;;/h2*1-5H3;4-5H,1-3H3;;;;;;/q2*-1;;;;-2;2*+2;
AGFGZOYBELNDAM-UHFFFAOYSA-N
C1([Ga]2[Fe++]34567([Fe++]2289%10(C#[O])([C]%11(=[C]2([C-]8(C)[C]9(=[C]%10%11C)C)C)C)[C--]3=O)(C#[O])[C]2(=[C]4([C-]5(C)[C]6(=[C]72C)C)C)C)=C(C=C(C)C=C1C)C |c:46,t:41,43,(9.19,8.88,;7.77,8.88,;4.97,10.83,;5.06,6.61,;7.52,5.19,;8.94,5.19,;5.06,1.42,;2.73,2.94,;4.22,3.8,;4.59,2.43,;5.95,3.8,;7.45,2.94,;8.83,2.62,;5.58,2....
C32H41Fe2GaO3
C1([Ga]2[Fe++]34567([Fe++]2289%10(C#[O])([C]%11(=[C]2([C-]8(C)[C]9(=[C]%10%11C)C)C)C)[C--]3=O)(C#[O])[C]2(=[C]4([C-]5(C)[C]6(=[C]72C)C)C)C)=C(C=C(C)C=C1C)C
null
1,1'-bis(hydroxymethyl)-2,2'',3,3'',4,4'',5,5'',6,6''-decamethyl-4'-oxo-2'-(2,4,6-trimethylphenyl)dispiro[1-ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane-1,3'-[2]galla-[1,3]diferrabicyclo[1.1.0]butane-1',1''-[1]ferrapentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2'',4,4''-tetraene-1,1,1',1'-tetrakis(ylium)-4',4',6,6''-tetraui...
null
null
null
InChI=1S/C19H15F2IN2O5S/c1-24-17(25)14(15(16(22)23-24)29-19(26)27-2)13-11-6-5-10(28-18(20)21)8-9(11)4-7-12(13)30-3/h4-8,18H,1-3H3
AGFJHSFQNBPZRM-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1I)C1=C(SC)C=CC2=C1C=CC(OC(F)F)=C2
C19H15F2IN2O5S
null
null
5-[6-(difluoromethoxy)-2-(methylsulfanyl)naphthalen-1-yl]-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C35H34N6O/c42-34(33(28-12-6-2-7-13-28)37-31-21-23-41(25-31)24-26-10-4-1-5-11-26)38-30-18-16-27(17-19-30)32-20-22-36-35(40-32)39-29-14-8-3-9-15-29/h1-20,22,31,33,37H,21,23-25H2,(H,38,42)(H,36,39,40)/t31?,33-/m0/s1
AGFKGVRBPCXKRJ-STJUJJKNSA-N
O=C(NC1=CC=C(C=C1)C1=NC(NC2=CC=CC=C2)=NC=C1)[C@@H](NC1CCN(CC2=CC=CC=C2)C1)C1=CC=CC=C1
C35H34N6O
O=C(NC1=CC=C(C=C1)C1=NC(NC2=CC=CC=C2)=NC=C1)C(NC1CCN(CC2=CC=CC=C2)C1)C1=CC=CC=C1
null
(2S)-2-[(1-benzylpyrrolidin-3-yl)amino]-2-phenyl-N-{4-[2-(phenylamino)pyrimidin-4-yl]phenyl}acetamide
null
null
null
InChI=1S/C129H202N40O35S/c1-14-65(6)98(161-96(177)56-142-95(176)55-143-114(191)90-35-23-43-165(90)121(198)77(130)48-63(2)3)120(197)149-69(10)104(181)157-86(58-170)110(187)151-79(32-20-40-138-127(131)132)106(183)154-83(50-73-28-16-15-17-29-73)122(199)166-44-24-36-91(166)115(192)148-68(9)103(180)158-87(59-171)112(189)155...
AGFNDNCLTPMNHC-JKOZGZGXSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H...
C129H202N40O35S
null
null
(2S,3R)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[2-(2-{[(2S)-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)acetamido]-3-methylpentanamido]prop...
null
null
null
InChI=1S/C153H235N37O36/c1-9-89(8)129(152(224)187-119(78-94-45-55-100(195)56-46-94)147(219)183-116(75-91-39-49-97(192)50-40-91)143(215)176-111(60-62-128(200)201)138(210)173-105(34-16-24-66-157)133(205)169-104(33-15-23-65-156)132(204)171-107(36-18-26-68-159)135(207)180-117(76-92-41-51-98(193)52-42-92)144(216)177-113(72-...
AGFRGKJRLRRSEY-WMNUGRHJSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C...
C153H235N37O36
null
null
(4S)-4-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1S)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}pentyl]carbamoyl}-4-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2...
null
null
null
InChI=1S/C22H22ClF4N3O2S/c1-3-5-15-12-22(26,27)13-29(15)20-19-17(23)6-4-7-18(19)30(28-20)33(31,32)16-10-8-14(9-11-16)21(2,24)25/h4,6-11,15H,3,5,12-13H2,1-2H3
AGFSADWZPJVELH-UHFFFAOYSA-N
CCCC1CC(F)(F)CN1C1=NN(C2=CC=CC(Cl)=C12)[S](=O)(=O)C1=CC=C(C=C1)C(C)(F)F
C22H22ClF4N3O2S
CCCC1CC(F)(F)CN1C1=NN(C2=CC=CC(Cl)=C12)S(=O)(=O)C1=CC=C(C=C1)C(C)(F)F
null
4-chloro-3-(4,4-difluoro-2-propylpyrrolidin-1-yl)-1-[4-(1,1-difluoroethyl)benzenesulfonyl]-1H-indazole
null
null
null
InChI=1S/C21H12FNO4/c22-15-10-6-12-17(26-20(24)13-7-2-1-3-8-13)18(15)19-23-16-11-5-4-9-14(16)21(25)27-19/h1-12H
AGFSILREORNZJL-UHFFFAOYSA-N
FC1=CC=CC(OC(=O)C2=CC=CC=C2)=C1C1=NC2=CC=CC=C2C(=O)O1
C21H12FNO4
null
null
3-fluoro-2-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl benzoate
null
null
null
InChI=1S/C24H29IN2O6/c1-30-17-10-8-16(9-11-17)14-27-20(23(29)26-13-15-6-4-3-5-7-15)19-21(28)24(31-2)32-18(12-25)22(19)33-27/h3-11,18-22,24,28H,12-14H2,1-2H3,(H,26,29)/t18-,19+,20-,21-,22-,24+/m1/s1
AGFSIZPLWZXKGG-LIJIBZTHSA-N
[H][C@]12ON(CC3=CC=C(OC)C=C3)[C@@H](C(=O)NCC3=CC=CC=C3)[C@@]1([H])[C@@H](O)[C@@H](OC)O[C@@H]2CI
C24H29IN2O6
[H]C12ON(CC3=CC=C(OC)C=C3)C(C(=O)NCC3=CC=CC=C3)C1([H])C(O)C(OC)OC2CI
null
(3R,3aS,4R,5S,7S,7aS)-N-benzyl-4-hydroxy-7-(iodomethyl)-5-methoxy-2-[(4-methoxyphenyl)methyl]-hexahydro-2H-pyrano[4,3-d][1,2]oxazole-3-carboxamide
null
null
null
InChI=1S/C113H184N36O23/c1-8-64(5)87(107(170)148-58-26-41-81(148)93(156)134-71(33-16-48-128-112(121)122)103(166)149-59-27-44-84(149)108(171)172)138-96(159)82-42-23-53-143(82)101(164)69(31-14-46-126-110(117)118)131-90(153)76-36-18-50-140(76)85(151)62-130-89(152)75-35-19-51-141(75)99(162)68(30-13-45-125-109(115)116)132-9...
AGFSJCCSVRHPRY-NQSXPXCGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C...
C113H184N36O23
null
null
(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-(2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S,3S)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanoyl]pyrrolidin-2-yl]formamido}-5-carbamimidam...
null
null
null
InChI=1S/C19H16ClFN2O3/c1-9-8-13(20)12-6-5-7-14(21)16(12)15(9)17-18(26-11(3)24)10(2)22-23(4)19(17)25/h5-8H,1-4H3
AGFUJIPPUCGKMH-UHFFFAOYSA-N
CN1N=C(C)C(OC(C)=O)=C(C1=O)C1=C(C)C=C(Cl)C2=C1C(F)=CC=C2
C19H16ClFN2O3
null
null
5-(4-chloro-8-fluoro-2-methylnaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C22H21F2N7O4/c1-4-33-21-26-9-14(10-27-21)15-11-25-19(8-13(15)2)34-12-16-17(31-22(32)30(3)28-29-31)6-5-7-18(16)35-20(23)24/h5-11,20H,4,12H2,1-3H3
AGFXXDBKKURXFY-UHFFFAOYSA-N
CCOC1=NC=C(C=N1)C1=C(C)C=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)N=C1
C22H21F2N7O4
null
null
1-[3-(difluoromethoxy)-2-({[5-(2-ethoxypyrimidin-5-yl)-4-methylpyridin-2-yl]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C11H4F5.C10H15.2CH3.Zr/c12-7-6(5-3-1-2-4-5)8(13)10(15)11(16)9(7)14;1-6-7(2)9(4)10(5)8(6)3;;;/h1-4H;1-5H3;2*1H3;/q4*-1;+4
AGFYPQDRGTVMDM-UHFFFAOYSA-N
[Zr+4]12345678([C]9(=[C]1([C-]2(C)[C]3(=[C]49C)C)C)C)([CH3-])([CH3-])[C-]1(C2=C(F)C(F)=C(F)C(F)=C2F)[CH]5=[CH]6[CH]7=[CH]81 |c:19,27,32,36,t:23,(4.82,8.8,;8.17,3.6,;4.75,1.41,;1.39,3.6,;,3.33,;3.54,4.84,;6.01,4.84,;5.65,3.48,;3.9,3.48,;4.75,,;9.55,3.28,;7.66,8.8,;1.84,8.8,;8.24,14.08,;9.47,14.78,;9.47,16.32,;8.24,17.03...
C23H25F5Zr
[Zr+4]12345678([C]9(=[C]1([C-]2(C)[C]3(=[C]49C)C)C)C)([CH3-])([CH3-])[C-]1(C2=C(F)C(F)=C(F)C(F)=C2F)[CH]5=[CH]6[CH]7=[CH]81
null
1,1-dimethanuidyl-2,3,4,5,6-pentamethyl-6'-(2,3,4,5,6-pentafluorophenyl)-1-zircona-1,1'-spirobi[pentacyclo[2.2.0.0¹,³.0¹,⁵.0²,⁶]hexane]-2,2',4,4'-tetraene-1,1,1,1-tetrakis(ylium)-6,6'-diuide
null
null
null
InChI=1S/C22H21F2N7O2S/c1-11-17(9-25-21(26-11)19-18(20(23)24)12(2)34-27-19)33-10-15-14(13-7-8-13)5-4-6-16(15)31-22(32)30(3)28-29-31/h4-6,9,13,20H,7-8,10H2,1-3H3
AGGCDGBRPTVUIB-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CN=C(N=C2C)C2=NSC(C)=C2C(F)F)C(=CC=C1)C1CC1
C22H21F2N7O2S
null
null
1-{3-cyclopropyl-2-[({2-[4-(difluoromethyl)-5-methyl-1,2-thiazol-3-yl]-4-methylpyrimidin-5-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H20N4O3S/c1-12-7-8-14(20-10-12)9-13-11-22(2)19(24)17(13)18(27)21-15-5-3-4-6-16(15)23(25)26/h3-8,10,13,17H,9,11H2,1-2H3,(H,21,27)
AGGHDUHZWURIGV-UHFFFAOYSA-N
CN1CC(CC2=CC=C(C)C=N2)C(C(=S)NC2=C(C=CC=C2)[N](=O)=O)C1=O
C19H20N4O3S
null
null
1-methyl-4-[(5-methylpyridin-2-yl)methyl]-N-(2-nitrophenyl)-2-oxopyrrolidine-3-carbothioamide
null
null
null
InChI=1S/C22H18N4OS/c1-14-10-24-22(25-11-14)27-19-9-17(15-7-8-15)12-23-20(19)21-26-18(13-28-21)16-5-3-2-4-6-16/h2-6,9-13,15H,7-8H2,1H3
AGGHKTPRFWKDQK-UHFFFAOYSA-N
CC1=CN=C(OC2=C(N=CC(=C2)C2CC2)C2=NC(=CS2)C2=CC=CC=C2)N=C1
C22H18N4OS
null
null
2-{[5-cyclopropyl-2-(4-phenyl-1,3-thiazol-2-yl)pyridin-3-yl]oxy}-5-methylpyrimidine
null
null
null
InChI=1S/C26H27F3N6O3/c1-3-23(31-30-20-10-4-7-17-8-5-12-22(24(17)20)38-26(27,28)29)37-15-19-18(16-13-14-16)9-6-11-21(19)35-25(36)34(2)32-33-35/h5-6,8-9,11-12,16H,3-4,7,10,13-15H2,1-2H3
AGGIKVXIFFYRHP-UHFFFAOYSA-N
CCC(OCC1=C(C=CC=C1C1CC1)N1N=NN(C)C1=O)=NN=C1CCCC2=CC=CC(OC(F)(F)F)=C12
C26H27F3N6O3
null
null
[2-cyclopropyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl N-[8-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-ylidene]propanehydrazonate
null
null
null
InChI=1S/C24H17F3N2O3S/c25-24(26,27)21-12-28-9-7-19(21)16-1-3-17(4-2-16)29(13-15-8-10-33-14-15)23(32)20-6-5-18(30)11-22(20)31/h1-12,14,30-31H,13H2
AGGJAZPFZZCCQM-UHFFFAOYSA-N
C1=CC(=CC=C1C2=C(C=NC=C2)C(F)(F)F)N(CC3=CSC=C3)C(=O)C4=C(C=C(C=C4)O)O
C24H17F3N2O3S
O=C(c1ccc(O)cc1O)N(Cc1ccsc1)c1ccc(-c2ccncc2C(F)(F)F)cc1
2,4-dihydroxy-N-(thiophen-3-ylmethyl)-N-[4-[3-(trifluoromethyl)pyridin-4-yl]phenyl]benzamide
2,4-dihydroxy-N-[(thiophen-3-yl)methyl]-N-{4-[3-(trifluoromethyl)pyridin-4-yl]phenyl}benzamide
null
null
null
InChI=1S/C29H19ClFN3O4S2/c30-19-4-7-22(8-5-19)40(37,38)34-25-9-6-20(31)13-24(25)27(23-10-11-39-26(23)14-32)28(34)17-2-1-3-21(12-17)33-15-18(16-33)29(35)36/h1-13,18H,15-16H2,(H,35,36)
AGGJUVMGZJHHFT-UHFFFAOYSA-N
C1C(CN1C2=CC=CC(=C2)C3=C(C4=C(N3S(=O)(=O)C5=CC=C(C=C5)Cl)C=CC(=C4)F)C6=C(SC=C6)C#N)C(=O)O
C29H19ClFN3O4S2
C1C(CN1C2=CC=CC(=C2)C3=C(C4=C(N3S(=O)(=O)C5=CC=C(C=C5)Cl)C=CC(=C4)F)C6=C(SC=C6)C#N)C(=O)O
1-[3-[1-(4-chlorophenyl)sulfonyl-3-(2-cyanothiophen-3-yl)-5-fluoroindol-2-yl]phenyl]azetidine-3-carboxylic acid
1-{3-[1-(4-chlorobenzenesulfonyl)-3-(2-cyanothiophen-3-yl)-5-fluoro-1H-indol-2-yl]phenyl}azetidine-3-carboxylic acid
null
null
null
InChI=1S/C16H10ClIN2O2/c17-13-5-8(18)1-3-10(13)15-11-4-2-9(21)6-14(11)22-16(20)12(15)7-19/h1-6,15,21H,20H2
AGGSXLIUKFGTEQ-UHFFFAOYSA-N
NC1=C(C#N)C(C2=CC=C(O)C=C2O1)C1=C(Cl)C=C(I)C=C1
C16H10ClIN2O2
NC1=C(C#N)C(C2=CC=C(O)C=C2O1)C1=C(Cl)C=C(I)C=C1
null
2-amino-4-(2-chloro-4-iodophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
null
null
null
InChI=1S/C13H21NO/c1-3-5-6-10-13(15,9-4-2)14-11-7-8-12-14/h3,7-8,11-12,15H,1,4-6,9-10H2,2H3/i4D
AGGWTDYJJYTRNP-QYKNYGDISA-N
[2H]C(C)CC(O)(CCCC=C)N1C=CC=C1
C13H21NO
CCCC(CCCC=C)(N1C=CC=C1)O
2-deuterio-4-pyrrol-1-ylnon-8-en-4-ol
4-(1H-pyrrol-1-yl)(2-²H₁)non-8-en-4-ol
null
null
null
InChI=1S/C22H23BrN6O3S/c1-13-20(24-21(31-4)27(13)2)14-9-10-18(16(23)11-14)32-12-15-17(7-6-8-19(15)33-5)29-22(30)28(3)25-26-29/h6-11H,12H2,1-5H3
AGGWWXZCBNTCBD-UHFFFAOYSA-N
COC1=NC(=C(C)N1C)C1=CC(Br)=C(OCC2=C(C=CC=C2SC)N2N=NN(C)C2=O)C=C1
C22H23BrN6O3S
null
null
1-(2-{[2-bromo-4-(2-methoxy-1,5-dimethyl-1H-imidazol-4-yl)phenoxy]methyl}-3-(methylsulfanyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C28H17S2.BF4/c1-3-10-25-22(8-1)29-23-9-2-4-11-26(23)30(25)24-17-15-20-13-12-18-6-5-7-19-14-16-21(24)28(20)27(18)19;2-1(3,4)5/h1-17H;/q+1;-1
AGHCHDQPCJQRQF-UHFFFAOYSA-N
[F-][B+3]([F-])([F-])[F-].S1C2=CC=CC=C2[S+](C2=CC=CC=C12)C1=C2C=CC3=CC=CC4=CC=C(C=C1)C2=C34
C28H17BF4S2
null
null
5-(pyren-1-yl)-5H-5λ⁴-thianthren-5-ylium; [tris(λ²-fluoranidyl)-λ¹-boranetriiumyl]-λ²-fluoranide
null
null
null
InChI=1S/C12H12F3N5OS/c13-12(14,15)11-19-9(20-21-11)7-4-22-10(18-7)6-3-16-8(17-6)5-1-2-5/h5-7H,1-4H2,(H,16,17)
AGHFWYCYGVPZSF-UHFFFAOYSA-N
FC(F)(F)C1=NC(=NO1)C1CSC(=N1)C1CN=C(N1)C1CC1
C12H12F3N5OS
null
null
3-[2-(2-cyclopropyl-4,5-dihydro-1H-imidazol-5-yl)-4,5-dihydro-1,3-thiazol-4-yl]-5-(trifluoromethyl)-1,2,4-oxadiazole
null
null
null
InChI=1S/C18H20N4S/c1-4-16-7-8-17(23-16)18(21-22(3)11-14-5-6-14)13(2)15-9-19-12-20-10-15/h1,7-10,12-14H,5-6,11H2,2-3H3
AGHGLYBBXDWJJY-UHFFFAOYSA-N
CC(C(=NN(C)CC1CC1)C1=CC=C(S1)C#C)C1=CN=CN=C1
C18H20N4S
null
null
5-{1-[2-(cyclopropylmethyl)-2-methylhydrazin-1-ylidene]-1-(5-ethynylthiophen-2-yl)propan-2-yl}pyrimidine
null
null
null
InChI=1S/C32H22N4O/c1-2-8-26(9-3-1)36-29-12-6-4-10-27(29)34-31(36)22-14-18-24(19-15-22)33-25-20-16-23(17-21-25)32-35-28-11-5-7-13-30(28)37-32/h1-21,33H
AGHPZENYTRSVJQ-UHFFFAOYSA-N
N(C1=CC=C(C=C1)C1=NC2=CC=CC=C2O1)C1=CC=C(C=C1)C1=NC2=CC=CC=C2N1C1=CC=CC=C1
C32H22N4O
null
null
4-(1,3-benzoxazol-2-yl)-N-[4-(1-phenyl-1H-1,3-benzodiazol-2-yl)phenyl]aniline
null
null
null
InChI=1S/C24H21ClN6O5S2/c1-27-38(35,36)21-6-4-3-5-16(21)19-10-7-14(13-28-19)29-24(33)20-12-22(37(2)34)30-31(20)15-8-9-18(25)17(11-15)23(26)32/h3-13,27H,1-2H3,(H2,26,32)(H,29,33)
AGHSGAMEIBXFRR-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=NC=C(NC(=O)C2=CC(=NN2C2=CC(C(N)=O)=C(Cl)C=C2)[S](C)=O)C=C1
C24H21ClN6O5S2
null
null
1-(3-carbamoyl-4-chlorophenyl)-3-methanesulfinyl-N-{6-[2-(methylsulfamoyl)phenyl]pyridin-3-yl}-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C34H31F7N4O4/c35-27-16-21(4-6-29(27)49-34(39,40)41)20-43-10-8-25(9-11-43)42-31(46)30-18-23-17-22(5-7-28(23)48-30)32(47)45-14-12-44(13-15-45)26-3-1-2-24(19-26)33(36,37)38/h1-7,16-19,25H,8-15,20H2,(H,42,46)
AGHSHAZBMYBSBR-UHFFFAOYSA-N
C1CN(CCC1NC(=O)C2=CC3=C(O2)C=CC(=C3)C(=O)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)CC6=CC(=C(C=C6)OC(F)(F)F)F
C34H31F7N4O4
C1CN(CCC1NC(=O)C2=CC3=C(O2)C=CC(=C3)C(=O)N4CCN(CC4)C5=CC=CC(=C5)C(F)(F)F)CC6=CC(=C(C=C6)OC(F)(F)F)F
N-[1-[[3-fluoro-4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-5-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1-benzofuran-2-carboxamide
N-(1-{[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)-5-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}-1-benzofuran-2-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0001984","CHEMONTID:0004551","CHEMONTID:0000301","CHEMONTID:0004817","CHEMONTID:0002673","CHEMONTID:0003901","CHEMONTID:0004758","CHEMONTID:0000284","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000185","CHEMONTID:0003899","CHEMONTID:000...
{"us":2}
null
InChI=1S/C12H12ClF3N6O4S/c1-21-11(18-19-20-21)17-10(23)6-4-5-7(26-12(14,15)16)9(8(6)13)22(2)27(3,24)25/h4-5H,1-3H3,(H,17,18,20,23)
AGHXWBIERGVLIE-UHFFFAOYSA-N
CN(C1=C(OC(F)(F)F)C=CC(C(=O)NC2=NN=NN2C)=C1Cl)[S](C)(=O)=O
C12H12ClF3N6O4S
null
null
2-chloro-N-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)-3-(N-methylmethanesulfonamido)-4-(trifluoromethoxy)benzamide
null
null
null
InChI=1S/C23H17ClF3N3O2/c1-12-4-3-7-29-21(12)30(11-14-6-5-13(2)28-10-14)23(32)18(22(29)31)16-8-15(20(26)27)9-17(24)19(16)25/h3-10,20H,11H2,1-2H3
AGHYTJUVPXEONJ-UHFFFAOYSA-N
CC1=NC=C(C[N+]2=C3N(C=CC=C3C)C(=O)[C-](C2=O)C2=CC(=CC(Cl)=C2F)C(F)F)C=C1
C23H17ClF3N3O2
null
null
3-[3-chloro-5-(difluoromethyl)-2-fluorophenyl]-9-methyl-1-[(6-methylpyridin-3-yl)methyl]-2,4-dioxo-2H,3H,4H-pyrido[1,2-a]pyrimidin-1-ium-3-ide
null
null
null
InChI=1S/C14H13FN2S/c1-8-5-11-7-16-14(18)12-6-10(15)3-4-13(12)17(11)9(8)2/h3-6H,7H2,1-2H3,(H,16,18)
AGIADNXBXSQKMB-UHFFFAOYSA-N
CC1=C(C)N2C(CNC(=S)C3=CC(F)=CC=C23)=C1
C14H13FN2S
CC1=C(C)N2C(CNC(=S)C3=CC(F)=CC=C23)=C1
null
12-fluoro-3,4-dimethyl-2,8-diazatricyclo[8.4.0.0²,⁶]tetradeca-1(14),3,5,10,12-pentaene-9-thione
null
null
null
InChI=1S/C20H14ClF2N7O3S/c1-29-20(31)30(28-27-29)13-4-3-5-14(32-2)11(13)9-33-15-7-6-10(12(8-24)25-15)17-16(18(22)23)26-19(21)34-17/h3-7,18H,9H2,1-2H3
AGICKGOGDILZSK-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C2=C(N=C(Cl)S2)C(F)F)C(=N1)C#N
C20H14ClF2N7O3S
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=CC=C(C2=C(N=C(Cl)S2)C(F)F)C(=N1)C#N
null
3-[2-chloro-4-(difluoromethyl)-1,3-thiazol-5-yl]-6-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}pyridine-2-carbonitrile
null
null
null
InChI=1S/C7H14OS/c1-3-4-7(8-2)5-6-9/h3,7,9H,1,4-6H2,2H3
AGIFNVVZLCJPIX-UHFFFAOYSA-N
COC(CCS)CC=C
C7H14OS
null
null
3-methoxyhex-5-ene-1-thiol
null
null
null
InChI=1S/C47H73N13O17/c1-25(2)18-28(55-35(63)21-50-45(75)30-8-4-16-59(30)46(76)32-10-6-14-57(32)36(64)19-48)43(73)53-26(3)40(70)51-22-37(65)58-15-7-11-33(58)47(77)60-17-5-9-31(60)44(74)49-20-34(62)54-27(12-13-38(66)67)42(72)56-29(24-61)41(71)52-23-39(68)69/h25-33,61H,4-24,48H2,1-3H3,(H,49,74)(H,50,75)(H,51,70)(H,52,71)...
AGILRADSRNGJBK-DKTXOJPGSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(O)=O
C47H73N13O17
null
null
(4S)-4-(2-{[(2S)-1-[(2S)-1-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]propanamido]acetyl}pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}acetamido)-4-{[(1S)-1-[(carboxymethyl)carbamoyl]-2-hydroxyethyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C28H28F3N5OS/c1-5-18-13-16(2)26(32-17(18)3)20-11-12-25(23(14-20)28(29,30)31)38-15-22-21(19-9-10-19)7-6-8-24(22)36-27(37)35(4)33-34-36/h6-8,11-14,19H,5,9-10,15H2,1-4H3
AGIQGNFNYLQJAK-UHFFFAOYSA-N
CCC1=CC(C)=C(N=C1C)C1=CC(=C(SCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1)C(F)(F)F
C28H28F3N5OS
null
null
1-[3-cyclopropyl-2-({[4-(5-ethyl-3,6-dimethylpyridin-2-yl)-2-(trifluoromethyl)phenyl]sulfanyl}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H43NOS2/c1-9-12-25(17-15-22(2)3)34-29(19-20-33-26-18-16-23(4)24(5)21-26)31-27-13-10-11-14-28(27)32-30(6,7)8/h10-11,13-14,16,18-22,25H,9,12,15,17H2,1-8H3/b20-19+,31-29?
AGIQSUARZKJYDG-TWHFVFAFSA-N
CCCC(CCC(C)C)SC(\C=C\SC1=CC(C)=C(C)C=C1)=NC1=C(OC(C)(C)C)C=CC=C1
C30H43NOS2
null
null
(2E)-N-[2-(tert-butoxy)phenyl]-3-[(3,4-dimethylphenyl)sulfanyl]-1-[(7-methyloctan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C16H26N2O3/c1-6-18(5)15(20)21-13-9-7-12(8-10-13)14(19)11-17-16(2,3)4/h7-10,14,17,19H,6,11H2,1-5H3
AGISSDALPRRHMZ-UHFFFAOYSA-N
CCN(C)C(=O)OC1=CC=C(C=C1)C(O)CNC(C)(C)C
C16H26N2O3
CCN(C)C(=O)OC1=CC=C(C=C1)C(O)CNC(C)(C)C
null
4-[2-(tert-butylamino)-1-hydroxyethyl]phenyl N-ethyl-N-methylcarbamate
null
null
null