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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/C16H12FN5O2S/c17-12-3-2-11(6-13(12)20-19-8-23)22-7-18-16(21-22)10-1-4-14-15(5-10)25-9-24-14/h1-8,20H,9H2,(H,19,23)
AXQRYAXGUFLPRH-UHFFFAOYSA-N
FC1=C(NNC=O)C=C(C=C1)N1C=NC(=N1)C1=CC=C2OCSC2=C1
C16H12FN5O2S
null
null
N'-{5-[3-(2H-1,3-benzoxathiol-5-yl)-1H-1,2,4-triazol-1-yl]-2-fluorophenyl}carbohydrazide
null
null
null
InChI=1S/C19H16F5N5O5S/c1-2-29-16(30)12(9-27-17(29)33-10-18(20,21)19(22,23)24)15-13(35(25,31)32)5-6-14(28-15)34-11-4-3-7-26-8-11/h3-9H,2,10H2,1H3,(H2,25,31,32)
AXQUIWDHPXJDNE-UHFFFAOYSA-N
CCN1C(OCC(F)(F)C(F)(F)F)=NC=C(C1=O)C1=C(C=CC(OC2=CN=CC=C2)=N1)[S](N)(=O)=O
C19H16F5N5O5S
null
null
2-[1-ethyl-6-oxo-2-(2,2,3,3,3-pentafluoropropoxy)-1,6-dihydropyrimidin-5-yl]-6-(pyridin-3-yloxy)pyridine-3-sulfonamide
null
null
null
InChI=1S/C9H8ClF6N3O4S2/c10-7(5(17)20,25(21,22)2-1-8(11,12)13)3-4-18-6(23-19-4)24-9(14,15)16/h1-3H2,(H2,17,20)
AXQVWTKLCANYTD-UHFFFAOYSA-N
NC(=O)C(Cl)(CC1=NOC(SC(F)(F)F)=N1)[S](=O)(=O)CCC(F)(F)F
C9H8ClF6N3O4S2
null
null
2-chloro-3-{5-[(trifluoromethyl)sulfanyl]-1,2,4-oxadiazol-3-yl}-2-(3,3,3-trifluoropropanesulfonyl)propanamide
null
null
null
InChI=1S/C61H47N3/c1-5-17-41(18-6-1)52-36-45(60-63-58(43-21-9-3-10-22-43)62-59(64-60)44-23-11-4-12-24-44)29-30-50(52)48-25-13-14-26-49(48)54-38-57-55(37-53(54)42-19-7-2-8-20-42)51-27-15-16-28-56(51)61(57)46-32-39-31-40(34-46)35-47(61)33-39/h1-30,36-40,46-47H,31-35H2
AXQZFYHEGSKHFZ-UHFFFAOYSA-N
C1C2CC3CC1CC(C2)C31C2=CC=CC=C2C2=CC(C3=CC=CC=C3)=C(C=C12)C1=C(C=CC=C1)C1=C(C=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
C61H47N3
C1C2CC3CC1CC(C2)C31C2=CC=CC=C2C2=CC(C3=CC=CC=C3)=C(C=C12)C1=C(C=CC=C1)C1=C(C=C(C=C1)C1=NC(=NC(=N1)C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1
null
2,4-diphenyl-6-[6-(2-{3'-phenylspiro[adamantane-2,9'-fluoren]-2'-yl}phenyl)-[1,1'-biphenyl]-3-yl]-1,3,5-triazine
null
null
null
InChI=1S/C39H45N5O5/c1-39(2,3)49-37(45)40-22-19-28-20-23-43(24-21-28)31-15-16-32-34(25-31)42(4)38(46)44(32)33-17-18-35(47-26-29-11-7-5-8-12-29)41-36(33)48-27-30-13-9-6-10-14-30/h5-18,25,28H,19-24,26-27H2,1-4H3,(H,40,45)
AXQZGTPYVPOVLS-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCCC1CCN(CC1)C2=CC3=C(C=C2)N(C(=O)N3C)C4=C(N=C(C=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
C39H45N5O5
CC(C)(C)OC(=O)NCCC1CCN(CC1)C2=CC3=C(C=C2)N(C(=O)N3C)C4=C(N=C(C=C4)OCC5=CC=CC=C5)OCC6=CC=CC=C6
tert-butyl N-[2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]ethyl]carbamate
tert-butyl N-[2-(1-{1-[2,6-bis(benzyloxy)pyridin-3-yl]-3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}piperidin-4-yl)ethyl]carbamate
null
null
null
InChI=1S/C44H66N14O14/c1-22(60)34(40(68)56-35(23(2)61)43(71)72)55-39(67)32-8-5-15-58(32)42(70)30(20-59)54-36(64)28(6-3-13-49-44(46)47)53-37(65)29(16-24-9-11-26(62)12-10-24)52-33(63)19-50-38(66)31-7-4-14-57(31)41(69)27(45)17-25-18-48-21-51-25/h9-12,18,21-23,27-32,34-35,59-62H,3-8,13-17,19-20,45H2,1-2H3,(H,48,51)(H,50,66...
AXQZQFSBEKJNRO-CSVVTAAESA-N
C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)O)C(O)=O
C44H66N14O14
null
null
(2S,3R)-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-(4-hydroxyphenyl)propanamido]-5-carbamimidamidopentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]-3-hydroxybutanoic acid
null
null
null
InChI=1S/C13H10ClFN4O3S2/c1-6-8(5-16)11(18-19(6)24(3,21)22)12-10(15)4-9(14)13(17-12)23-7(2)20/h4H,1-3H3
AXRATNFEDBNGSA-UHFFFAOYSA-N
CC(=O)SC1=NC(C2=NN(C(C)=C2C#N)[S](C)(=O)=O)=C(F)C=C1Cl
C13H10ClFN4O3S2
null
null
3-[6-(acetylsulfanyl)-5-chloro-3-fluoropyridin-2-yl]-1-methanesulfonyl-5-methyl-1H-pyrazole-4-carbonitrile
null
null
null
InChI=1S/C25H35N3O5S/c1-19(2)25(18-26,20-11-12-23(32-5)24(17-20)34(27,29)30)13-8-14-28(3)15-16-33-22-10-7-6-9-21(22)31-4/h6-7,9-12,17,19H,8,13-16H2,1-5H3,(H2,27,29,30)
AXRDGXBXMQCPTJ-UHFFFAOYSA-N
COC1=C(OCCN(C)CCCC(C#N)(C(C)C)C2=CC(=C(OC)C=C2)[S](N)(=O)=O)C=CC=C1
C25H35N3O5S
null
null
5-(1-cyano-4-{[2-(2-methoxyphenoxy)ethyl](methyl)amino}-1-(propan-2-yl)butyl)-2-methoxybenzene-1-sulfonamide
null
null
null
InChI=1S/C40H48Cl2N4O5/c1-26-22-46(27(2)25-47)39(48)33-21-31(43-40(49)44-36-14-9-12-30-11-5-6-13-32(30)36)16-18-37(33)51-28(3)10-7-8-19-50-38(26)24-45(4)23-29-15-17-34(41)35(42)20-29/h5-6,9,11-18,20-21,26-28,38,47H,7-8,10,19,22-25H2,1-4H3,(H2,43,44,49)/t26-,27-,28+,38-/m1/s1
AXRFBZDPAKRYDH-NYJHLKAJSA-N
C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2=CC(Cl)=C(Cl)C=C2)OCCCC[C@H](C)OC2=CC=C(NC(=O)NC3=CC=CC4=C3C=CC=C4)C=C2C1=O
C40H48Cl2N4O5
null
null
3-[(2S,8S,9R)-8-({[(3,4-dichlorophenyl)methyl](methyl)amino}methyl)-11-[(2R)-1-hydroxypropan-2-yl]-2,9-dimethyl-12-oxo-2,3,4,5,6,8,9,10,11,12-decahydro-1,7,11-benzodioxazacyclotetradecin-14-yl]-1-(naphthalen-1-yl)urea
null
null
null
InChI=1S/C21H13ClF5N5O3/c1-3-10-5-4-6-15(32-20(33)31(2)29-30-32)12(10)9-34-16-8-14(23)11(7-13(16)22)17-18(21(25,26)27)28-19(24)35-17/h3-8H,1,9H2,2H3
AXRFYZHFYUJBGK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(F)=C(C=C2Cl)C2=C(N=C(F)O2)C(F)(F)F)C(C=C)=CC=C1
C21H13ClF5N5O3
null
null
1-[2-({2-chloro-5-fluoro-4-[2-fluoro-4-(trifluoromethyl)-1,3-oxazol-5-yl]phenoxy}methyl)-3-ethenylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26F3NO6/c1-4-13-32-19-10-9-17(21(15-19)30-3)11-12-28-23(29)22(31-5-2)16-33-18-7-6-8-20(14-18)34-24(25,26)27/h1,6-10,14-15,22H,5,11-13,16H2,2-3H3,(H,28,29)
AXRIRNWSCFZJIX-UHFFFAOYSA-N
CCOC(COC1=CC(OC(F)(F)F)=CC=C1)C(=O)NCCC1=C(OC)C=C(OCC#C)C=C1
C24H26F3NO6
null
null
2-ethoxy-N-{2-[2-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-3-[3-(trifluoromethoxy)phenoxy]propanamide
null
null
null
InChI=1S/C25H31ClFNOS2/c1-4-5-6-7-8-12-19(2)31-24(28-21-14-10-9-13-20(21)26)17-18-30-23-16-11-15-22(29-3)25(23)27/h9-11,13-19H,4-8,12H2,1-3H3/b18-17+,28-24?
AXRJKQDLYUSRTJ-SQEPUQITSA-N
CCCCCCCC(C)SC(\C=C\SC1=C(F)C(OC)=CC=C1)=NC1=C(Cl)C=CC=C1
C25H31ClFNOS2
null
null
(2E)-N-(2-chlorophenyl)-3-[(2-fluoro-3-methoxyphenyl)sulfanyl]-1-(nonan-2-ylsulfanyl)prop-2-en-1-imine
null
null
null
InChI=1S/C25H30ClF2NS2/c1-4-5-6-8-21(17-18(2)3)31-24(29-20-13-11-19(27)12-14-20)15-16-30-25-22(26)9-7-10-23(25)28/h7,9-16,18,21H,4-6,8,17H2,1-3H3/b16-15+,29-24?
AXRJYIUFJTYUDR-BFHYDODZSA-N
CCCCCC(CC(C)C)SC(\C=C\SC1=C(Cl)C=CC=C1F)=NC1=CC=C(F)C=C1
C25H30ClF2NS2
null
null
(2E)-3-[(2-chloro-6-fluorophenyl)sulfanyl]-N-(4-fluorophenyl)-1-[(2-methylnonan-4-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C13H30OSi2/c1-7-15(5,8-2)13-11-12-14-16(6,9-3)10-4/h11,13H,7-10,12H2,1-6H3
AXRJYSXZNXHYHX-UHFFFAOYSA-N
CC[Si](C)(CC)OCC=C[Si](C)(CC)CC
C13H30OSi2
null
null
(3-{[diethyl(methyl)silyl]oxy}prop-1-en-1-yl)diethylmethylsilane
null
null
null
InChI=1S/C23H22ClN5O3/c1-3-22-25-19(13-32-22)15-9-10-21(18(24)11-15)31-12-17-16(14-7-8-14)5-4-6-20(17)29-23(30)28(2)26-27-29/h4-6,9-11,13-14H,3,7-8,12H2,1-2H3
AXRKWWVUTQTSOE-UHFFFAOYSA-N
CCC1=NC(=CO1)C1=CC(Cl)=C(OCC2=C(C=CC=C2C2CC2)N2N=NN(C)C2=O)C=C1
C23H22ClN5O3
null
null
1-(2-{[2-chloro-4-(2-ethyl-1,3-oxazol-4-yl)phenoxy]methyl}-3-cyclopropylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C51H30N2/c1-4-18-35-31(13-1)15-9-25-43(35)53-44-26-10-23-40-48(44)49-41(24-11-27-45(49)53)51-47(42-29-32-14-2-3-17-34(32)36-19-5-6-20-37(36)42)39-22-8-7-21-38(39)46(50(40)51)33-16-12-28-52-30-33/h1-30H
AXRMBOVHGZDOFM-UHFFFAOYSA-N
C1=CC2=CC(=C3C=CC=CC3=C2C=C1)C1=C2C=CC=CC2=C(C2=CN=CC=C2)C2=C3C=CC=C4N(C5=CC=CC(C5=C34)=C12)C1=CC=CC2=C1C=CC=C2
C51H30N2
null
null
23-(naphthalen-1-yl)-7-(phenanthren-9-yl)-14-(pyridin-3-yl)-23-azahexacyclo[18.2.1.0⁵,²².0⁶,¹⁵.0⁸,¹³.0¹⁶,²¹]tricosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
null
null
null
InChI=1S/C16H21Br2N3O/c1-4-21(3)10-19-14-8-13(17)16(20-15(14)18)22-9-12-6-5-11(2)7-12/h5,8,10,12H,4,6-7,9H2,1-3H3
AXRUQJRHFXEPKD-UHFFFAOYSA-N
CCN(C)C=NC1=CC(Br)=C(OCC2CC=C(C)C2)N=C1Br
C16H21Br2N3O
null
null
N'-{2,5-dibromo-6-[(3-methylcyclopent-3-en-1-yl)methoxy]pyridin-3-yl}-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C18H20O3/c1-4-14-15(12(3)19)11-16(13-9-7-6-8-10-13)18(17(14)20)21-5-2/h6-11,20H,4-5H2,1-3H3
AXRUXUACADUJAJ-UHFFFAOYSA-N
CCOC1=C(C=C(C(C)=O)C(CC)=C1O)C1=CC=CC=C1
C18H20O3
CCOC1=C(C=C(C(C)=O)C(CC)=C1O)C1=CC=CC=C1
null
1-{6-ethoxy-4-ethyl-5-hydroxy-[1,1'-biphenyl]-3-yl}ethan-1-one
{"alternativeParents":["CHEMONTID:0000041","CHEMONTID:0000119","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000128","CHEMONTID:0004647","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670",...
null
null
InChI=1S/C20H16F3N11O3/c21-20(22,23)12-5-11(34(32-12)13-8-25-16-14(30-13)15(24)28-9-29-16)17(35)31-19-26-6-10(7-27-19)18(36)33-1-3-37-4-2-33/h5-9H,1-4H2,(H2,24,25,28,29)(H,26,27,31,35)
AXRVDIIXQBZMTO-UHFFFAOYSA-N
NC1=NC=NC2=C1N=C(C=N2)N1N=C(C=C1C(=O)NC1=NC=C(C=N1)C(=O)N1CCOCC1)C(F)(F)F
C20H16F3N11O3
null
null
1-(4-aminopteridin-6-yl)-N-[5-(morpholine-4-carbonyl)pyrimidin-2-yl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C16H20F2N4O4S2/c1-3-6-26-15(23)22-8-13(28(24,25)20-2)16(9-22,21-14(19)27)11-5-4-10(17)7-12(11)18/h3-5,7,13,20H,1,6,8-9H2,2H3,(H3,19,21,27)
AXRWEENKZWGRPP-UHFFFAOYSA-N
CNS(=O)(=O)C1CN(CC1(C2=C(C=C(C=C2)F)F)NC(=S)N)C(=O)OCC=C
C16H20F2N4O4S2
CNS(=O)(=O)C1CN(CC1(C2=C(C=C(C=C2)F)F)NC(=S)N)C(=O)OCC=C
prop-2-enyl 3-(carbamothioylamino)-3-(2,4-difluorophenyl)-4-(methylsulfamoyl)pyrrolidine-1-carboxylate
prop-2-en-1-yl 3-(carbamothioylamino)-3-(2,4-difluorophenyl)-4-(methylsulfamoyl)pyrrolidine-1-carboxylate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0002416","CHEMONTID:0001100","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001031","CHEMONTID:0000090","CHEMONTID:0001162","CHEMONTID:0003137","CHEMONTID:0001209","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:000...
{"us":2}
null
InChI=1S/C53H72N14O18/c1-26(70)43(53(84)85)65-48(79)34(19-28-8-12-31(72)13-9-28)62-50(81)39-4-2-16-66(39)52(83)40-5-3-17-67(40)51(82)38(24-69)64-47(78)36(21-42(56)74)61-49(80)37(23-68)63-45(76)33(18-27-6-10-30(71)11-7-27)60-46(77)35(20-29-22-57-25-58-29)59-44(75)32(54)14-15-41(55)73/h6-13,22,25-26,32-40,43,68-72H,2-5,1...
AXRZQLHSWIJOBB-XBRRMZEUSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CCC(N)=O)C(O)=O
C53H72N14O18
null
null
(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carbamoylbutanamido]-3-(1H-imidazol-5-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-carbamoylpropanamido]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanami...
null
null
null
InChI=1S/C27H30N4O5/c1-8-34-24-14-25(33-7)36-26(24)20-12-18(5)23(13-17(20)4)35-15-21-19(16(2)3)10-9-11-22(21)31-27(32)30(6)28-29-31/h9-14H,2,8,15H2,1,3-7H3
AXSAKRQZQZQAPF-UHFFFAOYSA-N
CCOC1=C(OC(OC)=C1)C1=CC(C)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1C
C27H30N4O5
null
null
1-(2-{[4-(3-ethoxy-5-methoxyfuran-2-yl)-2,5-dimethylphenoxy]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/C25H32N6O8/c1-13(25(38)39)29-23(36)19-7-4-8-31(19)24(37)18(10-21(33)34)30-20(32)12-28-22(35)16(26)9-14-11-27-17-6-3-2-5-15(14)17/h2-3,5-6,11,13,16,18-19,27H,4,7-10,12,26H2,1H3,(H,28,35)(H,29,36)(H,30,32)(H,33,34)(H,38,39)/t13-,16-,18-,19-/m0/s1
AXSAODQCDCXIMS-FDARSICLSA-N
[H]N[C@@H](CC1=CNC2=C1C=CC=C2)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(O)=O
C25H32N6O8
null
null
(3S)-3-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanamido]acetamido}-4-[(2S)-2-{[(1S)-1-carboxyethyl]carbamoyl}pyrrolidin-1-yl]-4-oxobutanoic acid
null
null
null
InChI=1S/C18H18ClFO/c19-13-12-17(15-7-9-16(20)10-8-15)18(21)11-6-14-4-2-1-3-5-14/h1-5,7-10,12-13,17-18,21H,6,11H2/b13-12+/t17-,18-/m1/s1
AXSDBCNWDYUHRB-CONOYDDESA-N
O[C@H](CCC1=CC=CC=C1)[C@H](\C=C\Cl)C1=CC=C(F)C=C1
C18H18ClFO
OC(CCC1=CC=CC=C1)C(C=CCl)C1=CC=C(F)C=C1
null
(3R,4R,5E)-6-chloro-4-(4-fluorophenyl)-1-phenylhex-5-en-3-ol
null
null
null
InChI=1S/C14H6F5N5O3/c15-9-1-2-10(27-13-20-4-8(5-21-13)24(25)26)12(11(9)16)23-6-7(3-22-23)14(17,18)19/h1-6H
AXSHDGOIWJUDHF-UHFFFAOYSA-N
FC1=C(F)C(N2C=C(C=N2)C(F)(F)F)=C(OC2=NC=C(C=N2)[N](=O)=O)C=C1
C14H6F5N5O3
null
null
2-{3,4-difluoro-2-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}-5-nitropyrimidine
null
null
null
InChI=1S/C22H23N7O3/c1-31-18-12-16(14-26-21(18)32-2)15-6-10-29-17(11-15)13-20(28-29)27-22(30)25-9-8-24-19-5-3-4-7-23-19/h3-7,10-14H,8-9H2,1-2H3,(H,23,24)(H2,25,27,28,30)
AXSHNQIMRPQGGJ-UHFFFAOYSA-N
COC1=CC(=CN=C1OC)C1=CC2=CC(NC(=O)NCCNC3=CC=CC=N3)=NN2C=C1
C22H23N7O3
COC1=CC(=CN=C1OC)C1=CC2=CC(NC(=O)NCCNC3=CC=CC=N3)=NN2C=C1
null
3-[5-(5,6-dimethoxypyridin-3-yl)pyrazolo[1,5-a]pyridin-2-yl]-1-{2-[(pyridin-2-yl)amino]ethyl}urea
null
null
null
InChI=1S/C28H32F7NOSi/c1-16(2)38(17(3)4,18(5)6)14-10-13-20(15-19-11-8-7-9-12-19)27(37)36-26-24(31)22(29)21(28(33,34)35)23(30)25(26)32/h7-9,11-12,16-18,20H,13,15H2,1-6H3,(H,36,37)/t20-/m0/s1
AXSJTRSGHFWJSJ-FQEVSTJZSA-N
CC(C)[Si](C#CC[C@@H](CC1=CC=CC=C1)C(=O)NC1=C(F)C(F)=C(C(F)=C1F)C(F)(F)F)(C(C)C)C(C)C
C28H32F7NOSi
null
null
(2R)-2-benzyl-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]-5-[tris(propan-2-yl)silyl]pent-4-ynamide
null
null
null
InChI=1S/C33H29N2P/c1-25-14-13-15-27(24-25)33(31-21-11-12-23-34-31)35-26(2)30-20-9-10-22-32(30)36(28-16-5-3-6-17-28)29-18-7-4-8-19-29/h3-24,26H,1-2H3
AXSMSAUKXLLOGF-UHFFFAOYSA-N
CC(N=C(C1=CC(C)=CC=C1)C1=CC=CC=N1)C1=C(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1
C33H29N2P
null
null
{1-[2-(diphenylphosphanyl)phenyl]ethyl}[(3-methylphenyl)(pyridin-2-yl)methylidene]amine
null
null
null
InChI=1S/C10H13N5O/c1-12-9(16)6-15-8-4-2-3-7(5-11)10(8)13-14-15/h2-4H,5-6,11H2,1H3,(H,12,16)
AXSQAOKSNDLRPT-UHFFFAOYSA-N
CNC(=O)CN1N=NC2=C(CN)C=CC=C12
C10H13N5O
null
null
2-[4-(aminomethyl)-1H-1,2,3-benzotriazol-1-yl]-N-methylacetamide
null
null
null
InChI=1S/C40H52F3N5O9S/c1-7-24-18-23(2)12-8-9-13-25-20-39(25,35(51)47-58(53,54)38(5)16-17-38)46-32(49)29-19-26(56-33-28-15-11-10-14-27(28)30(55-6)21-44-33)22-48(29)34(50)31(24)45-36(52)57-37(3,4)40(41,42)43/h9-11,13-15,21,23-26,29,31H,7-8,12,16-20,22H2,1-6H3,(H,45,52)(H,46,49)(H,47,51)/b13-9-/t23-,24+,25+,26+,29-,31-,3...
AXSQZEMCMRKTAK-WZHODYOFSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@@H](NC(=O)OC(C([2H])([2H])[2H])(C([2H])([2H])[2H])C(F)(F)F)[C@H](CC)C[C@@H](C)CC\C=C/2)OC1=NC=C(OC)C2=C1C=CC=C2)C(=O)N[S](=O)(=O)C1(C)CC1
C40H52F3N5O9S
null
null
1,1,1-trifluoro-2-(²H₃)methyl(3,3,3-²H₃)propan-2-yl N-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-[(4-methoxyisoquinolin-1-yl)oxy]-11-methyl-4-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}-2,15-dioxo-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-en-14-yl]carbamate
null
null
null
InChI=1S/C32H32N4O6S/c1-21(33-30(40)41-31(2,3)4)27(37)35-29-34-25(20-43-29)26(28(38)39)36-42-32(22-14-8-5-9-15-22,23-16-10-6-11-17-23)24-18-12-7-13-19-24/h5-21H,1-4H3,(H,33,40)(H,38,39)(H,34,35,37)/b36-26-/t21-/m0/s1
AXSSGNUKSOQEQO-RRMAIJEVSA-N
C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1=NC(=CS1)C(=N\OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)\C(O)=O
C32H32N4O6S
CC(NC(=O)OC(C)(C)C)C(=O)NC1=NC(=CS1)C(=NOC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C(O)=O
null
(2Z)-2-{2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanamido]-1,3-thiazol-4-yl}-2-[(triphenylmethoxy)imino]acetic acid
null
null
null
InChI=1S/C25H23N3OS/c1-29-19-12-13-21-20(15-19)24(18-11-10-16-6-3-4-7-17(16)14-18)28-25(27-21)22-8-5-9-23(26-22)30-2/h3-11,14,19H,12-13,15H2,1-2H3
AXSSIKKKARPPCY-UHFFFAOYSA-N
COC1CCC2=NC(=NC(=C2C1)C1=CC2=C(C=CC=C2)C=C1)C1=CC=CC(SC)=N1
C25H23N3OS
null
null
6-methoxy-2-[6-(methylsulfanyl)pyridin-2-yl]-4-(naphthalen-2-yl)-5,6,7,8-tetrahydroquinazoline
null
null
null
InChI=1S/C22H19FN4OS/c1-13-10-15(3)27(12-13)22-24-11-17(20(23)26-22)16-6-4-5-7-18(16)25-21(28)19-14(2)8-9-29-19/h4-12H,1-3H3,(H,25,28)
AXSVAYBURCKFFK-UHFFFAOYSA-N
CC1=CN(C(C)=C1)C1=NC=C(C(F)=N1)C1=C(NC(=O)C2=C(C)C=CS2)C=CC=C1
C22H19FN4OS
null
null
N-{2-[2-(2,4-dimethyl-1H-pyrrol-1-yl)-4-fluoropyrimidin-5-yl]phenyl}-3-methylthiophene-2-carboxamide
null
null
null
InChI=1S/C7H12O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-4H,1,5-7H2,(H,8,9,10)/b4-3+
AXTAAPPOPZIFKC-ONEGZZNKSA-N
O[S](=O)(=O)CCC\C=C\C=C
C7H12O3S
null
null
(4E)-hepta-4,6-diene-1-sulfonic acid
null
null
null
InChI=1S/C23H18F3N3O3/c1-31-21-19(18-7-2-3-12-28-18)16-5-4-6-17(27)20(16)29(22(21)30)13-14-8-10-15(11-9-14)32-23(24,25)26/h2-12H,13,27H2,1H3
AXTBZZPBFANSQY-UHFFFAOYSA-N
COC1=C(C2=CC=CC=N2)C2=CC=CC(N)=C2N(CC2=CC=C(OC(F)(F)F)C=C2)C1=O
C23H18F3N3O3
null
null
8-amino-3-methoxy-4-(pyridin-2-yl)-1-{[4-(trifluoromethoxy)phenyl]methyl}-1,2-dihydroquinolin-2-one
null
null
null
InChI=1S/C13H14ClN3O2/c1-3-19-8-10-4-5-12(15-6-10)17-9(2)11(7-16-17)13(14)18/h4-7H,3,8H2,1-2H3
AXTDEURUEZBURY-UHFFFAOYSA-N
CCOCC1=CC=C(N=C1)N1N=CC(C(Cl)=O)=C1C
C13H14ClN3O2
null
null
1-[5-(ethoxymethyl)pyridin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl chloride
null
null
null
InChI=1S/C57H43N3/c1-55(2)41-22-9-10-23-42(41)57(44-25-12-15-31-50(44)60-49-30-14-11-24-43(49)56(3,4)46-27-17-28-47(57)53(46)60)51-40(21-16-26-45(51)55)54-58-48-29-13-8-20-39(48)52(59-54)38-34-32-37(33-35-38)36-18-6-5-7-19-36/h5-35H,1-4H3
AXTDVCAOJYFXBY-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2C2(C3=CC=CC=C3N3C4=CC=CC=C4C(C)(C)C4=C3C2=CC=C4)C2=C(C=CC=C12)C1=NC2=C(C=CC=C2)C(=N1)C1=CC=C(C=C1)C1=CC=CC=C1
C57H43N3
null
null
1-(4-{[1,1'-biphenyl]-4-yl}quinazolin-2-yl)-10,10,14',14'-tetramethyl-10H-1'-azaspiro[anthracene-9,8'-pentacyclo[11.7.1.0²,⁷.0⁹,²¹.0¹⁵,²⁰]henicosane]-2',4',6',9',11',13'(21'),15',17',19'-nonaene
null
null
null
InChI=1S/C23H30N6O2.2ClH/c30-21-6-9-28(22(31)26-21)19-2-1-3-20-18(19)12-25-29(20)17-4-7-27(8-5-17)13-16-10-23(11-16)14-24-15-23;;/h1-3,12,16-17,24H,4-11,13-15H2,(H,26,30,31);2*1H
AXTFIJHTRUTJTO-UHFFFAOYSA-N
O=C1CCN(C(=O)N1)C1=C2C=NN(C3CCN(CC4CC5(CNC5)C4)CC3)C2=CC=C1.Cl.Cl
C23H32Cl2N6O2
null
null
1-{1-[1-({2-azaspiro[3.3]heptan-6-yl}methyl)piperidin-4-yl]-1H-indazol-4-yl}-1,3-diazinane-2,4-dione dihydrochloride
null
null
null
InChI=1S/C21H10F10N2/c22-16-8-12(18(23,24)21(29,30)31)3-4-15(16)17(19(25,26)20(17,27)28)14-5-7-33-10-13(14)11-2-1-6-32-9-11/h1-10H
AXTLINWDZOKYJO-UHFFFAOYSA-N
FC1=C(C=CC(=C1)C(F)(F)C(F)(F)F)C1(C2=CC=NC=C2C2=CN=CC=C2)C(F)(F)C1(F)F
C21H10F10N2
null
null
4-{2,2,3,3-tetrafluoro-1-[2-fluoro-4-(1,1,2,2,2-pentafluoroethyl)phenyl]cyclopropyl}-3,3'-bipyridine
null
null
null
InChI=1S/C18H9F8IN2OS/c19-16(20,21)15(14-11(5-28-6-12(14)27)13-7-29-8-31-13)9-1-3-10(4-2-9)30-18(25,26)17(22,23)24/h1-8,15H
AXTMAAWPOMBSGZ-UHFFFAOYSA-N
FC(F)(F)C(C1=CC=C(OC(F)(F)C(F)(F)F)C=C1)C1=C(I)C=NC=C1C1=CN=CS1
C18H9F8IN2OS
null
null
3-iodo-5-(1,3-thiazol-5-yl)-4-{2,2,2-trifluoro-1-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]ethyl}pyridine
null
null
null
InChI=1S/C26H26FN9/c1-17(25-14-26(27,15-25)16-25)29-8-18-4-5-24-31-20(11-35(24)10-18)12-36-13-23(33-34-36)19-7-22(32-30-9-19)21-3-2-6-28-21/h2-7,9-11,13,17,28-29H,8,12,14-16H2,1H3
AXTOWGUBTFCGFL-UHFFFAOYSA-N
CC(NCC1=CN2C=C(CN3C=C(N=N3)C3=CN=NC(=C3)C3=CC=CN3)N=C2C=C1)C12CC(F)(C1)C2
C26H26FN9
null
null
(1-{3-fluorobicyclo[1.1.1]pentan-1-yl}ethyl)({[2-({4-[6-(1H-pyrrol-2-yl)pyridazin-4-yl]-1H-1,2,3-triazol-1-yl}methyl)imidazo[1,2-a]pyridin-6-yl]methyl})amine
null
null
null
InChI=1S/C20H24O7/c1-8(2)6-12(21)24-11-7-10-9(3)17(22)25-13(10)14-18(4)15(26-18)16-20(14,27-16)19(11,5)23/h6,10-11,13-16,23H,3,7H2,1-2,4-5H3/t10-,11+,13-,14-,15-,16+,18+,19+,20-/m0/s1
AXTPQYQXLHOUBW-UGNLWFMXSA-N
CC(=CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@H]3[C@@]4([C@@H](O4)[C@@H]5[C@@]3([C@]1(C)O)O5)C)OC(=O)C2=C)C
C20H24O7
CC(=CC(=O)OC1CC2C(C3C4(C(O4)C5C3(C1(C)O)O5)C)OC(=O)C2=C)C
[(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.01,14.05,9.011,13]pentadecan-3-yl] 3-methylbut-2-enoate
(1S,2R,3R,5S,9S,10S,11R,13S,14R)-2-hydroxy-2,11-dimethyl-6-methylidene-7-oxo-8,12,15-trioxapentacyclo[8.5.0.0¹,¹⁴.0⁵,⁹.0¹¹,¹³]pentadecan-3-yl 3-methylbut-2-enoate
null
null
null
InChI=1S/C16H14BrFN4O/c1-2-13-6-7-21-22(13)15-11(8-18)4-3-5-14(15)23-16-19-9-12(17)10-20-16/h3-7,9-10H,2,8H2,1H3
AXTSKVPCTYSMKA-UHFFFAOYSA-N
CCC1=CC=NN1C1=C(OC2=NC=C(Br)C=N2)C=CC=C1CF
C16H14BrFN4O
CCC1=CC=NN1C1=C(OC2=NC=C(Br)C=N2)C=CC=C1CF
null
5-bromo-2-[2-(5-ethyl-1H-pyrazol-1-yl)-3-(fluoromethyl)phenoxy]pyrimidine
null
null
null
InChI=1S/C29H19NO/c1-2-7-21(8-3-1)24-10-4-12-26-27-13-5-11-25(29(27)31-28(24)26)22-16-14-20(15-17-22)23-9-6-18-30-19-23/h1-19H
AXTYLCKHPIELQD-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC=CC3=C2OC4=C3C=CC=C4C5=CC=C(C=C5)C6=CN=CC=C6
C29H19NO
C1=CC=C(C=C1)C2=CC=CC3=C2OC4=C3C=CC=C4C5=CC=C(C=C5)C6=CN=CC=C6
3-[4-(6-phenyldibenzofuran-4-yl)phenyl]pyridine
3-(4-{10-phenyl-8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)pyridine
null
null
null
InChI=1S/C16H9Cl2F3N2O/c1-22-16(24)14(18)15(10-4-2-8(19)6-13(10)21)23(22)9-3-5-12(20)11(17)7-9/h2-7H,1H3
AXUBTYNCZRHPRZ-UHFFFAOYSA-N
CN1N(C(=C(Cl)C1=O)C1=C(F)C=C(F)C=C1)C1=CC(Cl)=C(F)C=C1
C16H9Cl2F3N2O
null
null
4-chloro-1-(3-chloro-4-fluorophenyl)-5-(2,4-difluorophenyl)-2-methyl-2,3-dihydro-1H-pyrazol-3-one
null
null
null
InChI=1S/C39H33F3N4O5/c1-48-37-22-30-34(23-38(37)50-16-2-13-46-14-17-49-18-15-46)43-12-11-35(30)51-36-10-8-27(20-31(36)42)44-39(47)29-21-33(24-3-5-25(40)6-4-24)45-32-9-7-26(41)19-28(29)32/h3-12,19-23H,2,13-18H2,1H3,(H,44,47)
AXUCCAZTQZZNLL-UHFFFAOYSA-N
COC1=CC2=C(C=C1OCCCN1CCOCC1)N=CC=C2OC1=C(F)C=C(NC(=O)C2=CC(=NC3=C2C=C(F)C=C3)C2=CC=C(F)C=C2)C=C1
C39H33F3N4O5
COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(F)cc5)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCOCC1
6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
6-fluoro-N-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-2-(4-fluorophenyl)quinoline-4-carboxamide
{"alternativeParents":["CHEMONTID:0004712","CHEMONTID:0002553","CHEMONTID:0002317","CHEMONTID:0004403","CHEMONTID:0002463","CHEMONTID:0001322","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0000392","CHEMONTID:0001031","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:000166...
null
null
InChI=1S/C17H19N7O4/c1-17(2,3)14(8-23-11-18-10-19-23)22-27-9-15-20-21-16(28-15)12-5-4-6-13(7-12)24(25)26/h4-7,10-11H,8-9H2,1-3H3/b22-14+
AXUKGESGPJXHFD-HYARGMPZSA-N
CC(C)(C)C(\CN1C=NC=N1)=N\OCC1=NN=C(O1)C1=CC(=CC=C1)[N](=O)=O
C17H19N7O4
null
null
(Z)-[3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ylidene]({[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]methoxy})amine
null
null
null
InChI=1S/C16H15N5O2/c1-17-16(22)14(9-23-2)21-8-6-11-3-4-13(20-15(11)21)12-5-7-18-10-19-12/h3-10H,1-2H3,(H,17,22)
AXURWYMTPVZUMF-UHFFFAOYSA-N
CNC(=O)C(=COC)N1C=CC2=CC=C(N=C12)C1=NC=NC=C1
C16H15N5O2
null
null
3-methoxy-N-methyl-2-[6-(pyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-1-yl]prop-2-enamide
null
null
null
InChI=1S/C40H46N8O7/c1-26(2)22-34(37(49)46-33(18-11-20-43-40(41)47-48(52)53)38(50)54-24-27-12-5-3-6-13-27)42-21-19-32-36-30(29-16-9-10-17-31(29)45-36)23-35(44-32)39(51)55-25-28-14-7-4-8-15-28/h3-10,12-17,23,26,33-34,42,45H,11,18-22,24-25H2,1-2H3,(H,46,49)(H3,41,43,47)/t33-,34-/m0/s1
AXUSBVOFJHDEKU-HEVIKAOCSA-N
CC(C)C[C@H](NCCC1=C2NC3=CC=CC=C3C2=CC(=N1)C(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(=N)N[N](=O)=O)C(=O)OCC1=CC=CC=C1
C40H46N8O7
null
null
benzyl 1-(2-{[(1S)-1-{[(2S)-1-(benzyloxy)-5-(N'-nitrocarbamimidamido)-1-oxopentan-2-yl]carbamoyl}-3-methylbutyl]amino}ethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
null
null
null
InChI=1S/C23H23BrClN3O5S/c1-3-11-32-22-19(14-27(2)26-22)23(29)28(16-7-8-16)34(30,31)18-9-10-21(20(25)13-18)33-17-6-4-5-15(24)12-17/h4-6,9-10,12-14,16H,3,7-8,11H2,1-2H3
AXUSCRCPXXYPFN-UHFFFAOYSA-N
CCCOC1=NN(C)C=C1C(=O)N(C1CC1)[S](=O)(=O)C1=CC(Cl)=C(OC2=CC(Br)=CC=C2)C=C1
C23H23BrClN3O5S
null
null
N-[4-(3-bromophenoxy)-3-chlorobenzenesulfonyl]-N-cyclopropyl-1-methyl-3-propoxy-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C18H13F2N3O2/c1-25-18(24)6-15(11-2-3-17(20)12(4-11)7-21)16(8-22)13-5-14(19)10-23-9-13/h2-5,9-10,15-16H,6H2,1H3/t15-,16+/m1/s1
AXUUTAMAIZOLPP-CVEARBPZSA-N
COC(=O)C[C@@H]([C@@H](C#N)C1=CN=CC(F)=C1)C1=CC(C#N)=C(F)C=C1
C18H13F2N3O2
null
null
methyl (3S,4R)-4-cyano-3-(3-cyano-4-fluorophenyl)-4-(5-fluoropyridin-3-yl)butanoate
null
null
null
InChI=1S/C24H21F2N5O4S/c1-13-14(2)22(36-21(13)11-27)15-8-9-19(20(10-15)33-4)34-12-16-17(31-24(32)30(3)28-29-31)6-5-7-18(16)35-23(25)26/h5-10,23H,12H2,1-4H3
AXUWDEPGECSDBP-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2OC(F)F)N2N=NN(C)C2=O)C=CC(=C1)C1=C(C)C(C)=C(S1)C#N
C24H21F2N5O4S
null
null
5-(4-{[2-(difluoromethoxy)-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-3-methoxyphenyl)-3,4-dimethylthiophene-2-carbonitrile
null
null
null
InChI=1S/C20H23ClN2O3/c1-12-13(2)23(16-6-4-3-5-7-16)18(17(12)20(25)26)22-19(24)14-8-10-15(21)11-9-14/h8-11,16H,3-7H2,1-2H3,(H,22,24)(H,25,26)
AXUXOEXMYXUCDC-UHFFFAOYSA-N
CC1=C(N(C(=C1C(=O)O)NC(=O)C2=CC=C(C=C2)Cl)C3CCCCC3)C
C20H23ClN2O3
CC1=C(N(C(=C1C(=O)O)NC(=O)C2=CC=C(C=C2)Cl)C3CCCCC3)C
2-[(4-chlorobenzoyl)amino]-1-cyclohexyl-4,5-dimethylpyrrole-3-carboxylic acid
2-(4-chlorobenzamido)-1-cyclohexyl-4,5-dimethyl-1H-pyrrole-3-carboxylic acid
null
null
null
InChI=1S/C18H17FIN3O4/c19-11-6-15(23-14-2-1-12(20)5-10(14)8-21)17(18(22)26)16(7-11)27-4-3-13(25)9-24/h1-2,5-7,13,23-25H,3-4,9H2,(H2,22,26)/t13-/m1/s1
AXVAARKSDQRRAN-CYBMUJFWSA-N
C1=CC(=C(C=C1I)C#N)NC2=C(C(=CC(=C2)F)OCC[C@H](CO)O)C(=O)N
C18H17FIN3O4
C1=CC(=C(C=C1I)C#N)NC2=C(C(=CC(=C2)F)OCCC(CO)O)C(=O)N
2-(2-cyano-4-iodoanilino)-6-[(3R)-3,4-dihydroxybutoxy]-4-fluorobenzamide
2-[(2-cyano-4-iodophenyl)amino]-6-[(3R)-3,4-dihydroxybutoxy]-4-fluorobenzamide
null
{"ca":1,"ep":1,"jp":2,"us":1,"wo":1}
null
InChI=1S/C26H24FN13O2/c1-38(2)13-21-29-8-9-40(21)17-6-7-19(18(27)11-17)31-24(41)23-22(32-20(33-23)12-39-14-30-36-37-39)15-4-3-5-16(10-15)25-34-35-26(28)42-25/h3-11,14H,12-13H2,1-2H3,(H2,28,35)(H,31,41)(H,32,33)
AXVCGIVGQXGIHY-UHFFFAOYSA-N
CN(C)CC1=NC=CN1C1=CC(F)=C(NC(=O)C2=C(NC(CN3C=NN=N3)=N2)C2=CC(=CC=C2)C2=NN=C(N)O2)C=C1
C26H24FN13O2
null
null
5-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-2-[(1H-1,2,3,4-tetrazol-1-yl)methyl]-1H-imidazole-4-carboxamide
null
null
null
InChI=1S/C14H14FNO/c1-3-13-8-11(9-17)10(2)16(13)14-6-4-12(15)5-7-14/h4-9H,3H2,1-2H3
AXVCWSQZDVGGET-UHFFFAOYSA-N
CCC1=CC(C=O)=C(C)N1C1=CC=C(F)C=C1
C14H14FNO
null
null
5-ethyl-1-(4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbaldehyde
null
null
null
InChI=1S/C11H10N4O/c1-14-8-6-13-15(2)10(8)7-4-3-5-12-9(7)11(14)16/h3-6H,1-2H3
AXVDJGVXIPPWNB-UHFFFAOYSA-N
CN1N=CC2=C1C1=CC=CN=C1C(=O)N2C
C11H10N4O
null
null
1,4-dimethyl-1H,4H,5H-pyrazolo[3,4-f]1,7-naphthyridin-5-one
null
null
null
InChI=1S/C16H23N3O4/c1-7-11-17-15(18-23-11)19-12(22-14(21)9(2)3)8-10(13(19)20)16(4,5)6/h8-9,12H,7H2,1-6H3
AXVFKBJLGFMDMH-UHFFFAOYSA-N
CCC1=NC(=NO1)N1C(OC(=O)C(C)C)C=C(C1=O)C(C)(C)C
C16H23N3O4
null
null
4-tert-butyl-1-(5-ethyl-1,2,4-oxadiazol-3-yl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl 2-methylpropanoate
null
null
null
InChI=1S/C15H15BrCl2N2S/c1-4-8(3)9(5-2)12-13(10-6-7-11(16)21-10)15(18)20-19-14(12)17/h5-8H,4H2,1-3H3
AXVHMWKJDCSSAT-UHFFFAOYSA-N
CCC(C)C(=CC)C1=C(Cl)N=NC(Cl)=C1C1=CC=C(Br)S1
C15H15BrCl2N2S
null
null
4-(5-bromothiophen-2-yl)-3,6-dichloro-5-(4-methylhex-2-en-3-yl)pyridazine
null
null
null
InChI=1S/4C10H20O5.ClH.4Na.36O.15V/c4*1-2-12-5-6-14-9-10-15-8-7-13-4-3-11-1;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4*1-10H2;1H;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/q;;;;;4*+1;;;;;;;;;;;;;;;;21*-2;-3;14*+3/p-1
AXVLMBADVWCOHY-UHFFFAOYSA-M
[Cl-].C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na+]2345.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na+]2345.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na+]2345.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]1[Na+]2345.O=[V+3]123[O--][V+3]45(=O)[O--]6[V+3]78(=O)[O--]1[V+3]19(=O)[O--]2[V+3]2%10(=O)[O--]3[V+3]3%11(=O)[O--]2[V+3]2%12(=O)[O--][V+3]%13%14(=O)[O--]3[V+3]3(...
C40H80ClNa4O56V15
null
null
tetrakis(1λ³,4λ³,7λ³,10λ³,13λ³-pentaoxa-16-sodapentacyclo[8.5.1.0⁴,¹⁶.0⁷,¹⁶.0¹³,¹⁶]hexadecan-16-ylium) pentadecaoxopentacosacyclo[9.9.11.1³,¹⁵.1⁵,²².1⁷,²².1⁹,²⁶.1¹¹,²⁸.0¹,²³.0²,¹⁹.0³,²¹.0⁴,¹⁵.0⁵,¹⁴.0⁶,¹³.0⁷,¹².0⁸,²⁴.0⁹,²⁵.0¹³,³¹.0¹⁶,³⁰.0¹⁷,²⁹.0¹⁹,²⁷.0²⁰,²⁶.0¹⁷,³⁶.0²⁴,³⁴.0²⁸,³³.0³⁰,³²]pentadecavanadoxane-1,1,1,3,3,3,5,5...
null
null
null
InChI=1S/C18H15BrClFN2O2/c1-2-25-18(24)9-12(16-4-3-5-17(19)23-16)13(10-22)11-6-7-14(20)15(21)8-11/h3-8,12-13H,2,9H2,1H3/t12-,13-/m0/s1
AXVMUGSMUQSHJP-NVHKGDCHSA-N
CCOC(=O)C[C@@H]([C@@H](C#N)C1=CC(F)=C(Cl)C=C1)C1=CC=CC(Br)=N1
C18H15BrClFN2O2
null
null
ethyl (3S,4R)-3-(6-bromopyridin-2-yl)-4-(4-chloro-3-fluorophenyl)-4-cyanobutanoate
null
null
null
InChI=1S/C20H16FN7O4S/c1-27-20(29)28(26-25-27)14-5-4-6-15(30-2)11(14)10-32-19-24-17(18(21)33-19)12-7-8-16(31-3)13(9-22)23-12/h4-8H,10H2,1-3H3
AXVPIHBMXXUTFF-UHFFFAOYSA-N
COC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=C(F)S1)C1=CC=C(OC)C(=N1)C#N
C20H16FN7O4S
null
null
6-(5-fluoro-2-{[2-methoxy-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-1,3-thiazol-4-yl)-3-methoxypyridine-2-carbonitrile
null
null
null
InChI=1S/C13H13F3N4O2/c1-7(12(17)21)13(22,4-20-6-18-5-19-20)8-2-10(15)11(16)3-9(8)14/h2-3,5-7,22H,4H2,1H3,(H2,17,21)/t7-,13+/m0/s1
AXVUDAFVDRRTRX-WPPNPWJKSA-N
C[C@@H](C(=O)N)[C@](CN1C=NC=N1)(C2=CC(=C(C=C2F)F)F)O
C13H13F3N4O2
CC(C(=O)N)C(CN1C=NC=N1)(C2=CC(=C(C=C2F)F)F)O
(2R,3R)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butanamide
(2R,3R)-3-hydroxy-2-methyl-4-(1H-1,2,4-triazol-1-yl)-3-(2,4,5-trifluorophenyl)butanamide
null
null
null
InChI=1S/C24H17BrClF7N6OS/c1-2-3-6-36-21(41)13-8-12(11-34)9-15(26)18(13)37-20(40)16-10-17(22(27,28)23(29,30)24(31,32)33)38-39(16)19-14(25)5-4-7-35-19/h4-5,7-10H,2-3,6H2,1H3,(H,36,41)(H,37,40)
AXVWPGAJAKENRP-UHFFFAOYSA-N
CCCCNC(=S)C1=C(NC(=O)C2=CC(=NN2C2=C(Br)C=CC=N2)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=CC(=C1)C#N
C24H17BrClF7N6OS
CCCCNC(=S)C1=C(NC(=O)C2=CC(=NN2C2=C(Br)C=CC=N2)C(F)(F)C(F)(F)C(F)(F)F)C(Cl)=CC(=C1)C#N
null
1-(3-bromopyridin-2-yl)-N-[2-(butylcarbamothioyl)-6-chloro-4-cyanophenyl]-3-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C29H30N4O3/c1-20-16-26(10-8-23(20)17-30)36-28-11-9-24(21(2)31-28)18-32-14-12-25(13-15-32)33-27(19-35-29(33)34)22-6-4-3-5-7-22/h3-11,16,25,27H,12-15,18-19H2,1-2H3/t27-/m0/s1
AXWAUPHGQVAFMN-MHZLTWQESA-N
CC1=C(C=CC(OC2=NC(C)=C(CN3CCC(CC3)N3[C@@H](COC3=O)C3=CC=CC=C3)C=C2)=C1)C#N
C29H30N4O3
CC1=C(C=CC(OC2=NC(C)=C(CN3CCC(CC3)N3C(COC3=O)C3=CC=CC=C3)C=C2)=C1)C#N
2-methyl-4-[6-methyl-5-[[4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl]methyl]pyridin-2-yl]oxybenzonitrile
2-methyl-4-{[6-methyl-5-({4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]piperidin-1-yl}methyl)pyridin-2-yl]oxy}benzonitrile
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0001091","CHEMONTID:0003899","CHEMONTID:0004152","CHEMONTID:0000195","CHEMONTID:0000196","CHEMONTID:0001162","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000362","CHEMONTID:000394...
{"ca":1,"ep":1,"jp":1,"us":1,"wo":2}
null
InChI=1S/C28H20Cl3FN4O2/c29-20-10-23(30)28(38)36(15-20)14-17-3-1-16(2-4-17)7-21-8-18(5-6-33-21)27(37)35-12-19-9-22-24(31)13-34-26(22)11-25(19)32/h1-6,8-11,13,15,34H,7,12,14H2,(H,35,37)
AXWCOLPXVBVFGQ-UHFFFAOYSA-N
FC1=C(CNC(=O)C2=CC=NC(CC3=CC=C(CN4C=C(Cl)C=C(Cl)C4=O)C=C3)=C2)C=C2C(Cl)=CNC2=C1
C28H20Cl3FN4O2
null
null
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-({4-[(3,5-dichloro-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}methyl)pyridine-4-carboxamide
null
null
null
InChI=1S/C16H17ClN6O5S/c1-23(14(24)9-6-7-9)11-4-3-5-13(19-11)29(26,27)22-16(25)21-15-18-10(17)8-12(20-15)28-2/h3-5,8-9H,6-7H2,1-2H3,(H2,18,20,21,22,25)
AXWHALYROQBNAH-UHFFFAOYSA-N
COC1=NC(NC(=O)N[S](=O)(=O)C2=NC(=CC=C2)N(C)C(=O)C2CC2)=NC(Cl)=C1
C16H17ClN6O5S
null
null
N-[6-({[(4-chloro-6-methoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)pyridin-2-yl]-N-methylcyclopropanecarboxamide
null
null
null
InChI=1S/C22H16Cl2N2O2/c23-17-6-4-5-15(9-17)20(11-22(27)28-19-7-2-1-3-8-19)21(12-25)16-10-18(24)14-26-13-16/h1-10,13-14,20-21H,11H2/t20-,21+/m0/s1
AXWINHMCJWEGNP-LEWJYISDSA-N
ClC1=CC=CC(=C1)[C@H](CC(=O)OC1=CC=CC=C1)[C@H](C#N)C1=CN=CC(Cl)=C1
C22H16Cl2N2O2
null
null
phenyl (3R,4S)-3-(3-chlorophenyl)-4-(5-chloropyridin-3-yl)-4-cyanobutanoate
null
null
null
InChI=1S/C19H14F10N2O2/c20-16(18(24,25)26,19(27,28)29)11-4-2-10(3-5-11)13(17(21,22)23)14-12(8-30-9-31-14)15-32-6-1-7-33-15/h2-5,8-9,13,15H,1,6-7H2
AXWJTUKUYCGRHD-UHFFFAOYSA-N
FC(F)(F)C(C1=CC=C(C=C1)C(F)(C(F)(F)F)C(F)(F)F)C1=NC=NC=C1C1OCCCO1
C19H14F10N2O2
null
null
5-(1,3-dioxan-2-yl)-4-{2,2,2-trifluoro-1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]ethyl}pyrimidine
null
null
null
InChI=1S/C29H29N/c1-23(24-17-19-26(20-18-24)25-11-5-2-6-12-25)30-22-21-29(27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-20,23,29-30H,21-22H2,1H3
AXWOAKXCMWJTPB-UHFFFAOYSA-N
CC(NCCC(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1
C29H29N
null
null
(1-{[1,1'-biphenyl]-4-yl}ethyl)(3,3-diphenylpropyl)amine
null
null
null
InChI=1S/C22H19F3N6O3S/c1-3-35(33,34)17-5-7-20(31-11-19(26)28-12-31)29-21(17)14-10-30(2)15(8-16(14)32)13-4-6-18(27-9-13)22(23,24)25/h4-12H,3,26H2,1-2H3
AXWOLOSNOBNICN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C(C=C1)N1C=NC(N)=C1)C1=CN(C)C(=CC1=O)C1=CN=C(C=C1)C(F)(F)F
C22H19F3N6O3S
null
null
5-[6-(4-amino-1H-imidazol-1-yl)-3-(ethanesulfonyl)pyridin-2-yl]-1-methyl-6'-(trifluoromethyl)-1,4-dihydro-[2,3'-bipyridin]-4-one
null
null
null
InChI=1S/C18H23FN2O2/c1-5-12-9-21-14(10-20(12)3)17(23-4)16(18(21)22)15-11(2)7-6-8-13(15)19/h6-8,12,14H,5,9-10H2,1-4H3
AXWPGHYKNAGEHF-UHFFFAOYSA-N
CCC1CN2C(CN1C)C(OC)=C(C2=O)C1=C(C)C=CC=C1F
C18H23FN2O2
null
null
3-ethyl-7-(2-fluoro-6-methylphenyl)-8-methoxy-2-methyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C18H24O5/c1-2-3-4-5-6-9-12-23-18(22)17(21)13-16(20)14-10-7-8-11-15(14)19/h7-8,10-11,19H,2-6,9,12-13H2,1H3
AXWUNOSTQFMUPE-UHFFFAOYSA-N
CCCCCCCCOC(=O)C(=O)CC(=O)C1=C(O)C=CC=C1
C18H24O5
CCCCCCCCOC(=O)C(=O)CC(=O)C1=CC=CC=C1O
octyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate
octyl 4-(2-hydroxyphenyl)-2,4-dioxobutanoate
{"intermediateNodes":["CHEMONTID:0000118","CHEMONTID:0003670","CHEMONTID:0004296"],"alternativeParents":["CHEMONTID:0001722","CHEMONTID:0000350","CHEMONTID:0001115","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0000324","CHEMONTID:0003926","CHEMONTID:0004647","CHEMONTID:0004646","CHEMONTID:0001113","CHEMONTID:0003...
{"wo":1,"ep":2,"us":6}
null
InChI=1S/C22H24ClFN2O4/c1-7-15(27)30-18-17(21(28)26(5)25-20(18)23)16-13-9-12(24)8-11(2)14(13)10-22(3,4)19(16)29-6/h8-9H,7,10H2,1-6H3
AXWXQVCLFAYTSP-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C)N=C1Cl)C1=C(OC)C(C)(C)CC2=C(C)C=C(F)C=C12
C22H24ClFN2O4
null
null
3-chloro-5-(7-fluoro-2-methoxy-3,3,5-trimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C7H7F4IN2/c1-4-3-5(2)14(13-4)7(10,11)6(8,9)12/h3H,1-2H3
AXXBRVQHOIXWCC-UHFFFAOYSA-N
CC1=NN(C(C)=C1)C(F)(F)C(F)(F)I
C7H7F4IN2
null
null
3,5-dimethyl-1-(1,1,2,2-tetrafluoro-2-iodoethyl)-1H-pyrazole
null
null
null
InChI=1S/C26H35N3O3/c1-17(2)12-23(24(30)28-32)26(5)25(31)29(16-27-26)22-10-8-20(9-11-22)6-7-21-14-18(3)13-19(4)15-21/h8-11,13-15,17,23,27,32H,6-7,12,16H2,1-5H3,(H,28,30)/t23-,26-/m1/s1
AXXIHQNHEQTICD-ZEQKJWHPSA-N
CC(C)C[C@H](C(=O)NO)[C@@]1(C)NCN(C1=O)C1=CC=C(CCC2=CC(C)=CC(C)=C2)C=C1
C26H35N3O3
null
null
(2S)-2-[(4R)-1-{4-[2-(3,5-dimethylphenyl)ethyl]phenyl}-4-methyl-5-oxoimidazolidin-4-yl]-N-hydroxy-4-methylpentanamide
null
null
null
InChI=1S/C20H20Br2F3N3O2/c1-4-8-28(13-6-7-14(15(21)11-13)20(23,24)25)27-19(29)17-16(30-9-5-2)10-12(3)26-18(17)22/h4,6-7,10-11H,1,5,8-9H2,2-3H3,(H,27,29)
AXXJRSRNBCMULZ-UHFFFAOYSA-N
CCCOC1=CC(C)=NC(Br)=C1C(=O)NN(CC=C)C1=CC(Br)=C(C=C1)C(F)(F)F
C20H20Br2F3N3O2
null
null
2-bromo-N'-[3-bromo-4-(trifluoromethyl)phenyl]-6-methyl-N'-(prop-2-en-1-yl)-4-propoxypyridine-3-carbohydrazide
null
null
null
InChI=1S/C28H32F5NOS2/c1-19-7-5-10-24(17-19)37-25(34-21-8-6-9-22(18-21)35-26(2,3)4)15-16-36-23-13-11-20(12-14-23)27(29,30)28(31,32)33/h6,8-9,11-16,18-19,24H,5,7,10,17H2,1-4H3/b16-15+,34-25?
AXXKHBVEYUYMGU-ZAZSYMCZSA-N
CC1CCCC(C1)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)F)=NC1=CC(OC(C)(C)C)=CC=C1
C28H32F5NOS2
null
null
(2E)-N-[3-(tert-butoxy)phenyl]-1-[(3-methylcyclohexyl)sulfanyl]-3-{[4-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C18H15F7N4O5S/c1-3-35(31,32)14-13(27-15-26-7-11(33-2)8-29(14)15)28-5-4-10(6-12(28)30)34-9-16(19,20)17(21,22)18(23,24)25/h4-8H,3,9H2,1-2H3
AXXMABDPTDXQTN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=CC(OC)=CN12)N1C=CC(OCC(F)(F)C(F)(F)C(F)(F)F)=CC1=O
C18H15F7N4O5S
null
null
1-[3-(ethanesulfonyl)-6-methoxyimidazo[1,2-a]pyrimidin-2-yl]-4-(2,2,3,3,4,4,4-heptafluorobutoxy)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C68H88N12O17/c1-39(72-60(88)49(71)33-41-13-5-3-6-14-41)59(87)73-50(17-9-11-31-69)61(89)76-55(37-45-23-29-48(84)30-24-45)66(94)80-58(40(2)81)67(95)78-54(34-42-15-7-4-8-16-42)64(92)77-52(35-43-19-25-46(82)26-20-43)63(91)74-51(18-10-12-32-70)62(90)75-53(36-44-21-27-47(83)28-22-44)65(93)79-56(68(96)97)38-57(85)86/...
AXXPBVBAYSGNQV-XUEZNNCZSA-N
C[C@@H](O)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC(O)=O)C(O)=O
C68H88N12O17
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]propanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxybutanamido]-3-phenylpropanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]butanedioic acid
null
null
null
InChI=1S/C23H24FN7O4S/c1-26-12-14-7-9-16(35-2)11-19(14)31-21(29-23(24)30-31)22(32)28-15-8-10-18(27-13-15)17-5-3-4-6-20(17)36(25,33)34/h3-11,13,21,26H,12H2,1-2H3,(H,28,32)(H,29,30)(H2,25,33,34)
AXXPJWPOXQXBOR-UHFFFAOYSA-N
CNCC1=C(C=C(OC)C=C1)N1N=C(F)NC1C(=O)NC1=CN=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C23H24FN7O4S
null
null
3-fluoro-1-{5-methoxy-2-[(methylamino)methyl]phenyl}-N-[6-(2-sulfamoylphenyl)pyridin-3-yl]-4,5-dihydro-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C5H9NO2.ClH/c1-2-3-6-4-5(7)8;/h2,6H,1,3-4H2,(H,7,8);1H
AXXSLEVFYRBHPI-UHFFFAOYSA-N
C=CCNCC(=O)O.Cl
C5H10ClNO2
C=CCNCC(=O)O.Cl
2-(prop-2-enylamino)acetic acid;hydrochloride
2-[(prop-2-en-1-yl)amino]acetic acid hydrochloride
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0004176","CHEMONTID:0001137","CHEMONTID:0002228","CHEMONTID:0001205","CHEMONTID:0003940","CHEMONTID:0003921","CHEMONTID:0004150","CHEMONTID:0001831"],"substituents":["Alpha-amino acid","Amino acid","Carboxylic acid","Seconda...
{"ep":1,"ca":1}
null
InChI=1S/C23H23BrN4O3S2/c1-5-32-21-11-14(2)22(33-21)15-9-10-19(20(12-15)30-4)31-13-16-17(24)7-6-8-18(16)28-23(29)27(3)25-26-28/h6-12H,5,13H2,1-4H3
AXYAHWZAJVPZIB-UHFFFAOYSA-N
CCSC1=CC(C)=C(S1)C1=CC(OC)=C(OCC2=C(C=CC=C2Br)N2N=NN(C)C2=O)C=C1
C23H23BrN4O3S2
null
null
1-[3-bromo-2-({4-[5-(ethylsulfanyl)-3-methylthiophen-2-yl]-2-methoxyphenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H28ClFN6O2/c1-3-6-23(33)27-11-9-18(4-2)29-22-14-16(13-21(25)32(22)34)20-10-12-28-24(31-20)30-19-8-5-7-17(26)15-19/h5,7-8,10,12-15,18,29H,3-4,6,9,11H2,1-2H3,(H,27,33)(H,28,30,31)
AXYDJARJSHOFPO-UHFFFAOYSA-N
CCCC(=O)NCCC(CC)NC1=CC(=CC(Cl)=[N]1=O)C1=NC(NC2=CC(F)=CC=C2)=NC=C1
C24H28ClFN6O2
null
null
N-{3-[(6-chloro-4-{2-[(3-fluorophenyl)amino]pyrimidin-4-yl}-1-oxo-1λ⁵-pyridin-2-yl)amino]pentyl}butanamide
null
null
null
InChI=1S/C23H16BrCl2F3N4O2/c1-11(2)32-10-33(19-14(20(32)34)7-12(24)8-17(19)26)21(35)15-9-30-22(23(27,28)29)31-18(15)13-5-3-4-6-16(13)25/h3-9,11H,10H2,1-2H3
AXYGMNONUATUGM-UHFFFAOYSA-N
CC(C)N1CN(C(=O)C2=CN=C(N=C2C2=C(Cl)C=CC=C2)C(F)(F)F)C2=C(Cl)C=C(Br)C=C2C1=O
C23H16BrCl2F3N4O2
null
null
6-bromo-8-chloro-1-[4-(2-chlorophenyl)-2-(trifluoromethyl)pyrimidine-5-carbonyl]-3-(propan-2-yl)-1,2,3,4-tetrahydroquinazolin-4-one
null
null
null
InChI=1S/C12H13FN2O2/c1-6-5-10(17)14-15-12(6)8-3-4-9(16)7(2)11(8)13/h3-4,6,16H,5H2,1-2H3,(H,14,17)
AXYIYNLYPFELGB-UHFFFAOYSA-N
CC1CC(=O)NN=C1C2=C(C(=C(C=C2)O)C)F
C12H13FN2O2
CC1CC(=O)NN=C1C2=C(C(=C(C=C2)O)C)F
3-(2-fluoro-4-hydroxy-3-methylphenyl)-4-methyl-4,5-dihydro-1H-pyridazin-6-one
6-(2-fluoro-4-hydroxy-3-methylphenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
null
null
null
InChI=1S/C15H20ClFN4O3/c1-5-6-7-19-12(11(17)8-10(16)13(19)22)20-14(23)18(4)21(9(2)3)15(20)24/h8-9H,5-7H2,1-4H3
AXYMLZJXJBWLIC-UHFFFAOYSA-N
CCCCN1C(=O)C(Cl)=CC(F)=C1N1C(=O)N(C)N(C(C)C)C1=O
C15H20ClFN4O3
null
null
4-(1-butyl-5-chloro-3-fluoro-6-oxo-1,6-dihydropyridin-2-yl)-1-methyl-2-(propan-2-yl)-1,2,4-triazolidine-3,5-dione
null
null
null
InChI=1S/C26H21N3O3S/c1-2-18-16-28-24(26(32)29(18)20-12-7-6-9-17(20)15-27)25(31)23-21(30)13-8-14-22(23)33-19-10-4-3-5-11-19/h3-7,9-12,16H,2,8,13-14H2,1H3
AXYPQLYWMOQHQI-UHFFFAOYSA-N
CCC1=CN=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1C1=C(C=CC=C1)C#N
C26H21N3O3S
null
null
2-{6-ethyl-2-oxo-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-1-yl}benzonitrile
null
null
null
InChI=1S/C18H18F3N7O2S3/c1-10-6-5-7-13(28-17(29)27(3)25-26-28)12(10)9-32-16(30-18(19,20)21)24-23-11(2)15-14(31-4)8-22-33-15/h5-8H,9H2,1-4H3
AXYSJUAEZMMXRN-UHFFFAOYSA-N
CSC1=C(SN=C1)C(C)=NN=C(OC(F)(F)F)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C18H18F3N7O2S3
null
null
1-methyl-4-[3-methyl-2-({[(2-{1-[4-(methylsulfanyl)-1,2-thiazol-5-yl]ethylidene}hydrazin-1-ylidene)(trifluoromethoxy)methyl]sulfanyl}methyl)phenyl]-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H14F8N6O3S/c1-2-37(35,36)15-14(30-12-7-10(3-5-31(12)15)28-9-17(20,21)22)33-8-13-29-11(4-6-32(13)16(33)34)18(23,24)19(25,26)27/h3-8,28H,2,9H2,1H3
AXYSPSHXFSCCQN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(NCC(F)(F)F)C=CN12)N1C=C2N=C(C=CN2C1=O)C(F)(F)C(F)(F)F
C19H14F8N6O3S
null
null
7-[3-(ethanesulfonyl)-7-[(2,2,2-trifluoroethyl)amino]imidazo[1,2-a]pyridin-2-yl]-2-(1,1,2,2,2-pentafluoroethyl)-6H,7H-imidazo[1,5-a]pyrimidin-6-one
null
null
null
InChI=1S/C44H53F8N7O11/c1-56(13-16-69-15-10-33(63)57(2)21-29(61)37(64)38(65)30(62)22-60)14-17-70-31-9-6-24(35(45)36(31)46)20-59-41(68)34(39(66)42(58(59)3)11-4-5-12-42)40(67)55-27-8-7-25(43(47,48)49)18-26(27)28-19-32(44(50,51)52)54-23-53-28/h6-9,18-19,23,29-30,37-38,60-62,64-66H,4-5,10-17,20-22H2,1-3H3,(H,55,67)/t29-,30...
AXYSYVHFZQZCID-ABUXNWSWSA-N
CN(CCOCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCOC1=C(F)C(F)=C(CN2N(C)C3(CCCC3)C(O)=C(C(=O)NC3=C(C=C(C=C3)C(F)(F)F)C3=NC=NC(=C3)C(F)(F)F)C2=O)C=C1
C44H53F8N7O11
CN(CCOCCC(=O)N(C)CC(O)C(O)C(O)C(O)CO)CCOC1=C(F)C(F)=C(CN2N(C)C3(CCCC3)C(O)=C(C(=O)NC3=C(C=C(C=C3)C(F)(F)F)C3=NC=NC(=C3)C(F)(F)F)C2=O)C=C1
7-[[2,3-difluoro-4-[2-[methyl-[2-[3-[methyl-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]-3-oxopropoxy]ethyl]amino]ethoxy]phenyl]methyl]-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
7-{[2,3-difluoro-4-(2-{methyl[2-(2-{methyl[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamoyl}ethoxy)ethyl]amino}ethoxy)phenyl]methyl}-10-hydroxy-6-methyl-8-oxo-N-[4-(trifluoromethyl)-2-[6-(trifluoromethyl)pyrimidin-4-yl]phenyl]-6,7-diazaspiro[4.5]dec-9-ene-9-carboxamide
null
{"us":1}
null
InChI=1S/C48H74N14O12/c1-6-26(4)38(59-40(65)30-10-7-15-52-30)45(70)60-39(27(5)63)47(72)62-17-9-12-36(62)44(69)57-33(20-29-22-51-24-54-29)42(67)58-34(18-25(2)3)46(71)61-16-8-11-35(61)43(68)56-32(19-28-21-50-23-53-28)41(66)55-31(48(73)74)13-14-37(49)64/h21-27,30-36,38-39,52,63H,6-20H2,1-5H3,(H2,49,64)(H,50,53)(H,51,54)(H...
AXYUCGSMBRMUIJ-JGAQXTQGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C48H74N14O12
null
null
(2S)-4-carbamoyl-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S,3R)-3-hydroxy-2-[(2S,3S)-3-methyl-2-{[(2S)-pyrrolidin-2-yl]formamido}pentanamido]butanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-(1H-imidazol-5-yl)propanamido]butanoic acid
null
null
null
InChI=1S/C27H33N3O6S/c1-5-36-27(34)24-19(4)23-25(33)29(15-21(31)28-10-12-35-13-11-28)16-22(32)30(26(23)37-24)14-18(3)20-9-7-6-8-17(20)2/h6-9,18H,5,10-16H2,1-4H3
AXYVMPCIODPYNH-UHFFFAOYSA-N
CCOC(=O)C1=C(C)C2=C(S1)N(CC(C)C1=C(C)C=CC=C1)C(=O)CN(CC(=O)N1CCOCC1)C2=O
C27H33N3O6S
null
null
ethyl 6-methyl-1-[2-(2-methylphenyl)propyl]-4-[2-(morpholin-4-yl)-2-oxoethyl]-2,5-dioxo-1H,2H,3H,4H,5H-thieno[2,3-e][1,4]diazepine-7-carboxylate
null
null
null
InChI=1S/C48H54O11/c1-51-48-46(59-47-41(50)44(55-31-37-23-13-5-14-24-37)42(39(27-49)57-47)53-29-35-19-9-3-10-20-35)45(56-32-38-25-15-6-16-26-38)43(54-30-36-21-11-4-12-22-36)40(58-48)33-52-28-34-17-7-2-8-18-34/h2-26,39-50H,27-33H2,1H3
AXYXIVQHJMPXCC-UHFFFAOYSA-N
COC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OC1OC(CO)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1O
C48H54O11
COC1OC(COCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1OC1OC(CO)C(OCC2=CC=CC=C2)C(OCC2=CC=CC=C2)C1O
null
4,5-bis(benzyloxy)-2-{[4,5-bis(benzyloxy)-6-[(benzyloxy)methyl]-2-methoxyoxan-3-yl]oxy}-6-(hydroxymethyl)oxan-3-ol
null
null
null
InChI=1S/C10H14OSi/c1-12(2)9-7-5-3-4-6-8(7)10(12)11-9/h3-10H,1-2H3
AXYYTGVCXOEJGU-UHFFFAOYSA-N
C[Si]1(C)C2OC1C1C=CC=CC21
C10H14OSi
null
null
10,10-dimethyl-9-oxa-10-silatricyclo[6.1.1.0²,⁷]deca-3,5-diene
null
null
null
InChI=1S/C42H19B2FO2S2/c45-21-17-15-20(16-18-21)32-24-9-5-11-26-33(24)35-34-25(32)10-6-12-27(34)44-38-29(47-40-23-8-2-4-14-31(23)49-42(40)44)19-28-37(36(35)38)43(26)41-39(46-28)22-7-1-3-13-30(22)48-41/h1-19H
AXZJHDKODPNQAK-UHFFFAOYSA-N
FC1=CC=C(C=C1)C1=C2C=CC=C3B4C5=C(OC6=C4C4=C7B(C8=C(OC7=C6)C6=CC=CC=C6S8)C6=CC=CC1=C6C4=C23)C1=CC=CC=C1S5
C42H19B2FO2S2
null
null
9-(4-fluorophenyl)-25,29-dioxa-17,37-dithia-15,39-diboradodecacyclo[24.14.1.1²,¹⁰.0³,⁸.0⁴,³⁹.0¹⁵,⁴¹.0¹⁶,²⁴.0¹⁸,²³.0²⁸,⁴⁰.0³⁰,³⁸.0³¹,³⁶.0¹⁴,⁴²]dotetraconta-1(41),2,4,6,8,10(42),11,13,16(24),18,20,22,26,28(40),30(38),31,33,35-octadecaene
null
null
null
InChI=1S/C45H27N5/c1-2-8-30(9-3-1)41-19-18-33(27-47-41)44-48-43(31-16-14-28(15-17-31)29-20-22-46-23-21-29)49-45(50-44)34-25-38-35-11-5-4-10-32(35)24-39-36-12-6-7-13-37(36)40(26-34)42(38)39/h1-27H
AXZKORLDWWFSTG-UHFFFAOYSA-N
C1=CC=C(C=C1)C1=NC=C(C=C1)C1=NC(=NC(=N1)C1=CC2=C3C=CC=CC3=CC3=C2C(=C1)C1=CC=CC=C31)C1=CC=C(C=C1)C1=CC=NC=C1
C45H27N5
C1=CC=C(C=C1)C1=NC=C(C=C1)C1=NC(=NC(=N1)C1=CC2=C3C=CC=CC3=CC3=C2C(=C1)C1=CC=CC=C31)C1=CC=C(C=C1)C1=CC=NC=C1
null
2-{benzo[b]fluoranthen-2-yl}-4-(6-phenylpyridin-3-yl)-6-[4-(pyridin-4-yl)phenyl]-1,3,5-triazine
null
null
null
InChI=1S/C19H15BrF6N4O4S2/c1-3-29(14-16(36(32,33)4-2)30-8-7-13(20)27-17(30)28-14)15(31)10-5-6-11(34-18(21,22)23)12(9-10)35-19(24,25)26/h5-9H,3-4H2,1-2H3
AXZNIUCGGCMJDS-UHFFFAOYSA-N
CCN(C(=O)C1=CC(SC(F)(F)F)=C(OC(F)(F)F)C=C1)C1=C(N2C=CC(Br)=NC2=N1)[S](=O)(=O)CC
C19H15BrF6N4O4S2
CCN(C(=O)C1=CC(SC(F)(F)F)=C(OC(F)(F)F)C=C1)C1=C(N2C=CC(Br)=NC2=N1)S(=O)(=O)CC
null
N-[7-bromo-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-N-ethyl-4-(trifluoromethoxy)-3-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C13H17N5/c1-17-7-10-5-9-6-15-12(14)16-11(9)18(10)13(8-17)3-2-4-13/h5-6H,2-4,7-8H2,1H3,(H2,14,15,16)
AXZOULHJTYXYQM-UHFFFAOYSA-N
CN1CC2=CC3=CN=C(N)N=C3N2C2(CCC2)C1
C13H17N5
null
null
5'-methyl-2',5',11',13'-tetraazaspiro[cyclobutane-1,3'-tricyclo[7.4.0.0²,⁷]tridecane]-1'(13'),7',9',11'-tetraen-12'-amine
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InChI=1S/C5H6N2.2C4H7N2O2.C4H6N.Co/c6-5-2-1-3-7-4-5;2*1-3(5-7)4(2)6-8;1-2-3-4-5;/h1-4H,6H2;2*1-2H3,(H-,7,8);2H,3H2,1H3;/q;3*-1;+3
AXZPZGSLTCNELL-UHFFFAOYSA-N
C[CH-](CC#N)[Co+3]12([N](O)=C(C)C(C)=[N]1[O-])([N](O)=C(C)C(C)=[N]2[O-])[N]1=CC=CC(N)=C1
C17H26CoN7O4
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