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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/C26H26F6N4O5/c1-5-40-36(24(37)38-3)20-9-7-6-8-18(20)15(2)33-34-22(16-10-11-16)23(35-39-4)17-12-13-21(41-26(30,31)32)19(14-17)25(27,28)29/h6-9,12-14,16H,5,10-11H2,1-4H3/b33-15+,34-22+,35-23+
ASOBZJVZJJRLEN-NNQAWEMRSA-N
CCON(C(=O)OC)C1=C(C=CC=C1)C(\C)=N\N=C(/C1CC1)\C(=N\OC)\C1=CC(=C(OC(F)(F)F)C=C1)C(F)(F)F
C26H26F6N4O5
CCON(C(=O)OC)C1=C(C=CC=C1)C(C)=NN=C(C1CC1)C(=NOC)C1=CC(=C(OC(F)(F)F)C=C1)C(F)(F)F
null
methyl N-{2-[(1E)-1-[(E)-2-[(2E)-1-cyclopropyl-2-(methoxyimino)-2-[4-(trifluoromethoxy)-3-(trifluoromethyl)phenyl]ethylidene]hydrazin-1-ylidene]ethyl]phenyl}-N-ethoxycarbamate
null
null
null
InChI=1S/C58H42N2O2/c1-39-33-35-49-47(37-39)55(59-45-29-17-7-18-30-45)61-57(49)53(51(41-21-9-3-10-22-41)42-23-11-4-12-24-42)54(52(43-25-13-5-14-26-43)44-27-15-6-16-28-44)58(57)50-36-34-40(2)38-48(50)56(62-58)60-46-31-19-8-20-32-46/h3-38H,1-2H3/b59-55-,60-56+/t57-,58-/m0/s1
ASOCWXRPAZIFDJ-CTUFIJPJSA-N
CC1=CC=C2C(=C1)\C(O[C@]21C(=C(C2=CC=CC=C2)C2=CC=CC=C2)C(=C(C2=CC=CC=C2)C2=CC=CC=C2)[C@]11O\C(=N/C2=CC=CC=C2)C2=CC(C)=CC=C12)=N/C1=CC=CC=C1
C58H42N2O2
CC1=CC=C2C(=C1)C(OC21C(=C(C2=CC=CC=C2)C2=CC=CC=C2)C(=C(C2=CC=CC=C2)C2=CC=CC=C2)C11OC(=NC2=CC=CC=C2)C2=CC(C)=CC=C12)=NC1=CC=CC=C1
null
(1S,1'S,3Z,3''E)-3',4'-bis(diphenylmethylidene)-5,5''-dimethyl-N3,N3''-diphenyl-3H,3''H-dispiro[2-benzofuran-1,2'-cyclobutane-1',1''-[2]benzofuran]-3,3''-diimine
null
null
null
InChI=1S/C32H32O4/c1-5-13-25(14-6-1)21-33-24-29-31(34-22-26-15-7-2-8-16-26)32(35-23-27-17-9-3-10-18-27)30(36-29)28-19-11-4-12-20-28/h1-20,29-32H,21-24H2/t29-,30-,31-,32-/m1/s1
ASOFGYZDJISEMZ-SEVDZJIVSA-N
C(OCC1=CC=CC=C1)[C@H]1O[C@@H]([C@@H](OCC2=CC=CC=C2)[C@@H]1OCC1=CC=CC=C1)C1=CC=CC=C1
C32H32O4
null
null
(2R,3R,4R,5R)-3,4-bis(benzyloxy)-2-[(benzyloxy)methyl]-5-phenyloxolane
null
null
null
InChI=1S/C7H12Br4OSi/c1-5(12)6(8,9)7(10,11)13(2,3)4/h1-4H3
ASOGQLLGYQVFNU-UHFFFAOYSA-N
CC(=O)C(Br)(Br)C(Br)(Br)[Si](C)(C)C
C7H12Br4OSi
null
null
3,3,4,4-tetrabromo-4-(trimethylsilyl)butan-2-one
null
null
null
InChI=1S/C29H23F3N6O4/c1-17(2)26-24(41-27-19(15-33)12-11-18-7-4-5-8-20(18)27)13-14-25(34-26)40-16-21-22(38-28(39)37(3)35-36-38)9-6-10-23(21)42-29(30,31)32/h4-14,17H,16H2,1-3H3
ASOHLZDGIMDVOD-UHFFFAOYSA-N
CC(C)C1=NC(OCC2=C(C=CC=C2OC(F)(F)F)N2N=NN(C)C2=O)=CC=C1OC1=C(C=CC2=C1C=CC=C2)C#N
C29H23F3N6O4
null
null
1-[(6-{[2-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)-6-(trifluoromethoxy)phenyl]methoxy}-2-(propan-2-yl)pyridin-3-yl)oxy]naphthalene-2-carbonitrile
null
null
null
InChI=1S/C26H26ClFO4/c1-3-13-9-14(17-8-6-16(28)11-19(17)27)5-7-18(13)21-24(29)22-20-10-15(12-31-4-2)26(32-20)23(22)25(21)30/h5-9,11,15,20,22-23,26,29H,3-4,10,12H2,1-2H3
ASOLTNGUKGIGLI-UHFFFAOYSA-N
CCOCC1CC2OC1C1C2C(O)=C(C1=O)C1=C(CC)C=C(C=C1)C1=C(Cl)C=C(F)C=C1
C26H26ClFO4
CCOCC1CC2OC1C1C2C(O)=C(C1=O)C1=C(CC)C=C(C=C1)C1=C(Cl)C=C(F)C=C1
null
4-{2'-chloro-3-ethyl-4'-fluoro-[1,1'-biphenyl]-4-yl}-9-(ethoxymethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C18H17Cl3O6S/c1-8-9(4-5-10(18(19,20)21)15(8)28(3,25)26)13(22)12-14(23)11-6-7-17(2,27-11)16(12)24/h4-5,11,23H,6-7H2,1-3H3
ASOLYZZNRNUPOF-UHFFFAOYSA-N
CC1=C(C=CC(=C1[S](C)(=O)=O)C(Cl)(Cl)Cl)C(=O)C1=C(O)C2CCC(C)(O2)C1=O
C18H17Cl3O6S
null
null
4-hydroxy-3-[3-methanesulfonyl-2-methyl-4-(trichloromethyl)benzoyl]-1-methyl-8-oxabicyclo[3.2.1]oct-3-en-2-one
null
null
null
InChI=1S/C55H34N4S/c1-2-10-40-29-55-50(26-37(40)7-1)49-24-18-41(30-54(49)60-55)45-25-42-17-23-48(31-53(42)58-34-45)59(46-19-13-35(14-20-46)51-27-38-8-3-5-11-43(38)32-56-51)47-21-15-36(16-22-47)52-28-39-9-4-6-12-44(39)33-57-52/h1-34H
ASONCDWFZXNKHW-UHFFFAOYSA-N
S1C2=CC(=CC=C2C2=CC3=CC=CC=C3C=C12)C1=CC2=C(C=C(C=C2)N(C2=CC=C(C=C2)C2=CC3=C(C=CC=C3)C=N2)C2=CC=C(C=C2)C2=CC3=C(C=CC=C3)C=N2)N=C1
C55H34N4S
S1C2=CC(=CC=C2C2=CC3=CC=CC=C3C=C12)C1=CC2=C(C=C(C=C2)N(C2=CC=C(C=C2)C2=CC3=C(C=CC=C3)C=N2)C2=CC=C(C=C2)C2=CC3=C(C=CC=C3)C=N2)N=C1
null
N,N-bis[4-(isoquinolin-3-yl)phenyl]-3-{17-thiatetracyclo[8.7.0.0³,⁸.0¹¹,¹⁶]heptadeca-1,3,5,7,9,11,13,15-octaen-14-yl}quinolin-7-amine
null
null
null
InChI=1S/C27H25ClN6O3/c28-21-14-20(33-13-4-3-9-26(33)35)10-11-22(21)30-27(36)25-15-23(19-7-5-12-32(37)17-19)31-34(25)24-8-2-1-6-18(24)16-29/h1-2,5-8,10-12,14-15,17H,3-4,9,13,16,29H2,(H,30,36)
ASONHNJBKSXITM-UHFFFAOYSA-N
NCC1=C(C=CC=C1)N1N=C(C=C1C(=O)NC1=C(Cl)C=C(C=C1)N1CCCCC1=O)C1=C[N](=O)=CC=C1
C27H25ClN6O3
null
null
1-[2-(aminomethyl)phenyl]-N-[2-chloro-4-(2-oxopiperidin-1-yl)phenyl]-3-(1-oxo-1λ⁵-pyridin-3-yl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C22H31N5O.2C4H4O4/c1-25(2)14-6-16-27-22-20(8-5-13-23-22)21(24-27)18-9-11-19(12-10-18)28-17-7-15-26(3)4;2*5-3(6)1-2-4(7)8/h5,8-13H,6-7,14-17H2,1-4H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
ASOOQMGSCUGMJA-SPIKMXEPSA-N
OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN(C)CCCOC1=CC=C(C=C1)C1=NN(CCCN(C)C)C2=NC=CC=C12
C30H39N5O9
null
null
bis((2Z)-but-2-enedioic acid); [3-(3-{4-[3-(dimethylamino)propoxy]phenyl}-1H-pyrazolo[3,4-b]pyridin-1-yl)propyl]dimethylamine
null
null
null
InChI=1S/C45H39ClN2O4S/c1-31(28-32-20-22-36(23-21-32)45(49)50)43-40-30-38(46)24-25-41(40)48(44(34-14-7-3-8-15-34)35-16-9-4-10-17-35)42(43)26-27-47-53(51,52)39-19-11-18-37(29-39)33-12-5-2-6-13-33/h2-25,29-31,44,47H,26-28H2,1H3,(H,49,50)
ASOQSAYWAQEGTQ-UHFFFAOYSA-N
CC(CC1=CC=C(C=C1)C(O)=O)C1=C(CCN[S](=O)(=O)C2=CC(=CC=C2)C2=CC=CC=C2)N(C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=C(Cl)C=C12
C45H39ClN2O4S
CC(CC1=CC=C(C=C1)C(O)=O)C1=C(CCNS(=O)(=O)C2=CC(=CC=C2)C2=CC=CC=C2)N(C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=C(Cl)C=C12
null
4-{2-[2-(2-{[1,1'-biphenyl]-3-sulfonamido}ethyl)-5-chloro-1-(diphenylmethyl)-1H-indol-3-yl]propyl}benzoic acid
null
null
null
InChI=1S/C13H15BrFN3O2S3/c1-7-12(21)18(13(22)16(7)2)10-9(15)6-8(14)11(19)17(10)4-5-23(3)20/h6-7H,4-5H2,1-3H3
ASORORUHMAVXPD-UHFFFAOYSA-N
CC1N(C)C(=S)N(C1=S)C1=C(F)C=C(Br)C(=O)N1CC[S](C)=O
C13H15BrFN3O2S3
null
null
3-bromo-6-(3,4-dimethyl-2,5-disulfanylideneimidazolidin-1-yl)-5-fluoro-1-(2-methanesulfinylethyl)-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C35H37N5O9/c1-22-20-40(34(43)38-32(22)42)33-31(46-19-18-37-39-36)30(48-23(2)41)29(49-33)21-47-35(24-8-6-5-7-9-24,25-10-14-27(44-3)15-11-25)26-12-16-28(45-4)17-13-26/h5-17,20,29-31,33H,18-19,21H2,1-4H3,(H,38,42,43)/t29-,30-,31-,33-/m1/s1
ASOZWZYVCPIKJM-WTGZKXAYSA-N
COC1=CC=C(C=C1)C(OC[C@H]1O[C@H]([C@H](OCCN=[N+]=[N-])[C@@H]1OC(C)=O)N1C=C(C)C(=O)NC1=O)(C1=CC=CC=C1)C1=CC=C(OC)C=C1
C35H37N5O9
null
null
(2R,3R,4R,5R)-4-(2-azidoethoxy)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl acetate
null
null
null
InChI=1S/C19H18N2OS/c1-2-22-17-9-4-3-7-14(17)16-12-13-6-5-8-15-18(13)21(16)11-10-20-19(15)23/h3-9,12H,2,10-11H2,1H3,(H,20,23)
ASPCZVUJWSTBPM-UHFFFAOYSA-N
CCOC1=C(C=CC=C1)C1=CC2=CC=CC3=C2N1CCNC3=S
C19H18N2OS
null
null
2-(2-ethoxyphenyl)-1,10-diazatricyclo[6.4.1.0⁴,¹³]trideca-2,4,6,8(13)-tetraene-9-thione
null
null
null
InChI=1S/C58H38F2N2S2/c1-3-37-51(33-21-25-35(59)26-22-33)58(62-44-18-10-6-14-40(44)54-46(62)30-32-50-56(54)42-16-8-12-20-48(42)64-50)52(34-23-27-36(60)28-24-34)38(4-2)57(37)61-43-17-9-5-13-39(43)53-45(61)29-31-49-55(53)41-15-7-11-19-47(41)63-49/h5-32H,3-4H2,1-2H3
ASPGTSVITZDXSJ-UHFFFAOYSA-N
CCC1=C(N2C3=CC=CC=C3C3=C2C=CC2=C3C3=CC=CC=C3S2)C(CC)=C(C2=CC=C(F)C=C2)C(N2C3=CC=CC=C3C3=C2C=CC2=C3C3=CC=CC=C3S2)=C1C1=CC=C(F)C=C1
C58H38F2N2S2
null
null
14-[2,4-diethyl-4'-fluoro-5-(4-fluorophenyl)-6-{9-thia-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl}-[1,1'-biphenyl]-3-yl]-9-thia-14-azapentacyclo[11.7.0.0²,¹⁰.0³,⁸.0¹⁵,²⁰]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
null
null
null
InChI=1S/C26H31F3O6/c1-7-33-24(31)25(4,5)35-23-14(2)10-16(11-15(23)3)19-13-20(19)22(30)18-9-8-17(12-21(18)32-6)34-26(27,28)29/h8-12,19-20,22,30H,7,13H2,1-6H3/t19-,20+,22+/m0/s1
ASPIRYRHZVYLAY-JSVOQXBHSA-N
[H][C@]1(C[C@H]1C1=CC(C)=C(OC(C)(C)C(=O)OCC)C(C)=C1)[C@H](O)C1=C(OC)C=C(OC(F)(F)F)C=C1
C26H31F3O6
null
null
ethyl 2-{4-[(1R,2R)-2-[(S)-hydroxy[2-methoxy-4-(trifluoromethoxy)phenyl]methyl]cyclopropyl]-2,6-dimethylphenoxy}-2-methylpropanoate
null
null
null
InChI=1S/C18H18O2/c1-3-7-17-15(5-1)13(11-19-17)9-10-14-12-20-18-8-4-2-6-16(14)18/h1-8,13-14H,9-12H2/t13-,14+
ASPWMHMRIMSYGR-OKILXGFUSA-N
C(C[C@@H]1COC2=CC=CC=C12)[C@H]1COC2=CC=CC=C12
C18H18O2
null
null
(3S)-3-{2-[(3R)-2,3-dihydro-1-benzofuran-3-yl]ethyl}-2,3-dihydro-1-benzofuran
null
null
null
InChI=1S/C20H12F8N2OS/c1-8-29-16(20(26,27)28)14(32-8)17(31)30-15-13(18(15,21)22)11-3-2-10-7-12(19(23,24)25)5-4-9(10)6-11/h2-7,13,15H,1H3,(H,30,31)
ASPXOEQKSWALQF-UHFFFAOYSA-N
CC1=NC(=C(S1)C(=O)NC1C(C2=CC3=C(C=C2)C=C(C=C3)C(F)(F)F)C1(F)F)C(F)(F)F
C20H12F8N2OS
null
null
N-{2,2-difluoro-3-[6-(trifluoromethyl)naphthalen-2-yl]cyclopropyl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C29H22F4N6O4/c1-14-8-24(43-27-17(30)4-2-5-18(27)31)35-13-22(14)39-28(34)16(12-36-39)26(41)20-9-15-10-23(42-29(32)33)21(11-19(15)37-20)38-7-3-6-25(38)40/h2,4-5,8-13,29,37H,3,6-7,34H2,1H3
ASQCIMMZZRXRNI-UHFFFAOYSA-N
CC1=CC(OC2=C(F)C=CC=C2F)=NC=C1N1N=CC(C(=O)C2=CC3=CC(OC(F)F)=C(C=C3N2)N2CCCC2=O)=C1N
C29H22F4N6O4
CC1=CC(=NC=C1N2C(=C(C=N2)C(=O)C3=CC4=CC(=C(C=C4N3)N5CCCC5=O)OC(F)F)N)OC6=C(C=CC=C6F)F
1-[2-[5-amino-1-[6-(2,6-difluorophenoxy)-4-methylpyridin-3-yl]pyrazole-4-carbonyl]-5-(difluoromethoxy)-1H-indol-6-yl]pyrrolidin-2-one
1-(2-{5-amino-1-[6-(2,6-difluorophenoxy)-4-methylpyridin-3-yl]-1H-pyrazole-4-carbonyl}-5-(difluoromethoxy)-1H-indol-6-yl)pyrrolidin-2-one
null
null
null
InChI=1S/C16H19N5O.C4H4O4/c1-16(2)20-14(17)19-15(18)21(16)22-10-12-8-5-7-11-6-3-4-9-13(11)12;5-3(6)1-2-4(7)8/h3-9H,10H2,1-2H3,(H4,17,18,19,20);1-2H,(H,5,6)(H,7,8)/b;2-1-
ASQCRAWBIHDAQJ-BTJKTKAUSA-N
OC(=O)\C=C/C(O)=O.CC1(C)N=C(N)N=C(N)N1OCC1=CC=CC2=C1C=CC=C2
C20H23N5O5
null
null
(2Z)-but-2-enedioic acid; 6,6-dimethyl-1-[(naphthalen-1-yl)methoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C30H31ClFN3O3S/c1-33-20-10-12-21(13-11-20)35(30(36)28-27(31)26-23(32)7-4-8-25(26)39-28)17-19-16-18(9-14-24(19)37-2)22-6-5-15-34-29(22)38-3/h4-9,14-16,20-21,33H,10-13,17H2,1-3H3/t20-,21-
ASQHUEFWICEFOX-MEMLXQNLSA-N
CN[C@H]1CC[C@@H](CC1)N(CC1=CC(=CC=C1OC)C1=C(OC)N=CC=C1)C(=O)C1=C(Cl)C2=C(F)C=CC=C2S1
C30H31ClFN3O3S
null
null
3-chloro-4-fluoro-N-{[2-methoxy-5-(2-methoxypyridin-3-yl)phenyl]methyl}-N-[(1r,4r)-4-(methylamino)cyclohexyl]-1-benzothiophene-2-carboxamide
null
{"us":5}
null
InChI=1S/C23H21F4N7/c1-33-12-30-32-22(33)14-6-7-34(17(8-14)13-2-3-13)21-16(10-28)9-18(23(25,26)27)31-20(21)15-4-5-19(24)29-11-15/h4-5,9,11-14,17H,2-3,6-8H2,1H3/t14-,17-/m0/s1
ASQJTIVPQWMERD-YOEHRIQHSA-N
CN1C=NN=C1[C@H]2CCN([C@@H](C2)C3CC3)C4=C(N=C(C=C4C#N)C(F)(F)F)C5=CN=C(C=C5)F
C23H21F4N7
CN1C=NN=C1C2CCN(C(C2)C3CC3)C4=C(N=C(C=C4C#N)C(F)(F)F)C5=CN=C(C=C5)F
3-[(2S,4S)-2-cyclopropyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(6-fluoro-3-pyridinyl)-6-(trifluoromethyl)pyridine-4-carbonitrile
3-[(2S,4S)-2-cyclopropyl-4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]-6'-fluoro-6-(trifluoromethyl)-[2,3'-bipyridine]-4-carbonitrile
null
null
null
InChI=1S/C19H23F3N2O/c1-14-7-9-15(10-8-14)12-24(13-18(23-2)19(20,21)22)16-5-4-6-17(11-16)25-3/h4-11,18,23H,12-13H2,1-3H3
ASQNIPRLCJWPPT-UHFFFAOYSA-N
CNC(CN(CC1=CC=C(C)C=C1)C1=CC(OC)=CC=C1)C(F)(F)F
C19H23F3N2O
CNC(CN(CC1=CC=C(C)C=C1)C1=CC(OC)=CC=C1)C(F)(F)F
null
3-methoxy-N-[(4-methylphenyl)methyl]-N-[3,3,3-trifluoro-2-(methylamino)propyl]aniline
null
null
null
InChI=1S/C23H24BrN5O4/c1-13(2)33-20-8-6-7-19(29-23(30)28(5)26-27-29)17(20)11-31-22-25-18(12-32-22)21-14(3)9-16(24)10-15(21)4/h6-10,12-13H,11H2,1-5H3
ASQQNTJYMUCPJE-UHFFFAOYSA-N
CC(C)OC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=NC(=CO1)C1=C(C)C=C(Br)C=C1C
C23H24BrN5O4
null
null
1-[2-({[4-(4-bromo-2,6-dimethylphenyl)-1,3-oxazol-2-yl]oxy}methyl)-3-(propan-2-yloxy)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20BrN5O2S2/c22-18-2-1-3-19(24-18)25-21(28)27-7-4-13(5-8-27)20-23-16(12-31-20)15-10-17(29-26-15)14-6-9-30-11-14/h1-3,6,9,11-13,17H,4-5,7-8,10H2,(H,24,25,28)
ASQWCAOQAPLTAY-UHFFFAOYSA-N
BrC1=NC(NC(=O)N2CCC(CC2)C2=NC(=CS2)C2=NOC(C2)C2=CSC=C2)=CC=C1
C21H20BrN5O2S2
null
null
N-(6-bromopyridin-2-yl)-4-{4-[5-(thiophen-3-yl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl}piperidine-1-carboxamide
null
null
null
InChI=1S/C23H21NO/c25-23(19-21-13-6-2-7-14-21)24(22-16-8-3-9-17-22)18-10-15-20-11-4-1-5-12-20/h1-17H,18-19H2/b15-10+
ASQZRFPMVIVEJZ-XNTDXEJSSA-N
O=C(CC1=CC=CC=C1)N(C\C=C\C1=CC=CC=C1)C1=CC=CC=C1
C23H21NO
null
null
N,2-diphenyl-N-[(2E)-3-phenylprop-2-en-1-yl]acetamide
null
null
null
InChI=1S/C25H32N2O2/c1-24(2,3)18-13-11-17(12-14-18)20-15-16-26-22(28)21(20)23(29)27-25(4,5)19-9-7-6-8-10-19/h6-14,20-21H,15-16H2,1-5H3,(H,26,28)(H,27,29)
ASRAMKXAXKXCGL-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(C=C1)C1CCNC(=O)C1C(=O)NC(C)(C)C1=CC=CC=C1
C25H32N2O2
null
null
4-(4-tert-butylphenyl)-2-oxo-N-(2-phenylpropan-2-yl)piperidine-3-carboxamide
null
null
null
InChI=1S/C15H19NO2/c1-5-11-7-6-8-12-9-13(10(2)3)16(18-4)15(17)14(11)12/h6-10H,5H2,1-4H3
ASRBPBWHXWKCFW-UHFFFAOYSA-N
CCC1=C2C(=O)N(OC)C(=CC2=CC=C1)C(C)C
C15H19NO2
null
null
8-ethyl-2-methoxy-3-(propan-2-yl)-1,2-dihydroisoquinolin-1-one
null
null
null
InChI=1S/C25H41B2NO/c1-25(2,3)20-16-18-28(19-17-20)27(23-12-6-13-24(27)15-7-14-23)29-26-21-8-4-9-22(26)11-5-10-21/h16-19,21-24H,4-15H2,1-3H3
ASRBPCNAGHGEGK-UHFFFAOYSA-N
CC(C)(C)C1=CC=[N](C=C1)[B+3]1([O-]B2C3CCCC2CCC3)[CH-]2CCC[CH-]1CCC2
C25H41B2NO
CC(C)(C)C1=CC=[N](C=C1)[B+3]1([O-]B2C3CCCC2CCC3)[CH-]2CCC[CH-]1CCC2
null
O-{9-borabicyclo[3.3.1]nonan-9-yl}-9-(4-tert-butyl-1λ⁵-pyridin-1-yl)-9λ¹-borabicyclo[3.3.1]nonane-9,9,9-triium-1,5-diuid-9-olate
null
null
null
InChI=1S/C23H30N2O.C6H3N3O7/c1-3-5-16-24(17-6-4-2)18-15-23-21-12-8-7-11-19(21)20-13-9-10-14-22(20)25(23)26;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h7-14H,3-6,15-18H2,1-2H3;1-2,10H
ASRFPHVXYZNQOP-UHFFFAOYSA-N
OC1=C(C=C(C=C1[N](=O)=O)[N](=O)=O)[N](=O)=O.CCCCN(CCCC)CCC1=C2C=CC=CC2=C2C=CC=CC2=[N]1=O
C29H33N5O8
null
null
2,4,6-trinitrophenol; 6-[2-(dibutylamino)ethyl]-5λ⁵-phenanthridin-5-one
null
null
null
InChI=1S/C19H11Cl2F2IN4O2S/c1-27-19(29)28(26-25-27)15-4-2-3-11(20)10(15)8-30-16-6-13(22)9(5-12(16)21)18-14(23)7-17(24)31-18/h2-7H,8H2,1H3
ASRMERCIXBNCRM-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(Cl)C=C(C3=C(F)C=C(I)S3)C(F)=C2)C(Cl)=CC=C1
C19H11Cl2F2IN4O2S
null
null
1-(3-chloro-2-{[2-chloro-5-fluoro-4-(3-fluoro-5-iodothiophen-2-yl)phenoxy]methyl}phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H20BrF3N2O2S/c1-12-9-13(23)5-6-15(12)18-20(21(22)26-27(18)2)30-19-16(24)10-14(11-17(19)25)29-8-4-7-28-3/h5-6,9-11H,4,7-8H2,1-3H3
ASRNAQSNXNEGEL-UHFFFAOYSA-N
COCCCOC1=CC(F)=C(SC2=C(N(C)N=C2Br)C2=C(C)C=C(F)C=C2)C(F)=C1
C21H20BrF3N2O2S
null
null
3-bromo-4-{[2,6-difluoro-4-(3-methoxypropoxy)phenyl]sulfanyl}-5-(4-fluoro-2-methylphenyl)-1-methyl-1H-pyrazole
null
null
null
InChI=1S/C24H23F6N5O3S/c1-4-39(37,38)17-9-15(24(28,29)30)11-32-19(17)20-22(36)13(2)21(35(33-20)16-6-7-16)14-5-8-18(31-10-14)34(3)12-23(25,26)27/h5,8-11,16H,4,6-7,12H2,1-3H3
ASROXKFRWYZFTK-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(=C1)C(F)(F)F)C1=NN(C2CC2)C(C2=CN=C(C=C2)N(C)CC(F)(F)F)=C(C)C1=O
C24H23F6N5O3S
null
null
1-cyclopropyl-3-[3-(ethanesulfonyl)-5-(trifluoromethyl)pyridin-2-yl]-5-methyl-6-{6-[methyl(2,2,2-trifluoroethyl)amino]pyridin-3-yl}-1,4-dihydropyridazin-4-one
null
null
null
InChI=1S/C22H31N5O3/c1-22(2,3)30-21(29)27-13-6-7-17(10-14-27)25(4)20-24-18(15-19(28)26(20)5)16-8-11-23-12-9-16/h8-9,11-12,15,17H,6-7,10,13-14H2,1-5H3
ASRVJIZKMLPEHS-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCCC(CC1)N(C)C2=NC(=CC(=O)N2C)C3=CC=NC=C3
C22H31N5O3
CC(C)(C)OC(=O)N1CCCC(CC1)N(C)C2=NC(=CC(=O)N2C)C3=CC=NC=C3
tert-butyl 4-[methyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]azepane-1-carboxylate
tert-butyl 4-{methyl[1-methyl-6-oxo-4-(pyridin-4-yl)-1,6-dihydropyrimidin-2-yl]amino}azepane-1-carboxylate
{"intermediateNodes":["CHEMONTID:0002452","CHEMONTID:0002454"],"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0000307","CHEMONTID:0001262","CHEMONTID:0000089","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001...
{"ep":1,"us":1}
null
InChI=1S/C26H36O3Si/c1-6-14-20-19-24(28-25(20)27)23(7-2)29-30(26(3,4)5,21-15-10-8-11-16-21)22-17-12-9-13-18-22/h6,8-13,15-18,20,23-25,27H,1,7,14,19H2,2-5H3/t20-,23+,24+,25?/m1/s1
ASRXHPCERTYESK-ARVXXLRMSA-N
[H][C@]1(C[C@@H](CC=C)C(O)O1)[C@H](CC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
C26H36O3Si
[H]C1(CC(CC=C)C(O)O1)C(CC)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C
null
(3R,5S)-5-[(1S)-1-[(tert-butyldiphenylsilyl)oxy]propyl]-3-(prop-2-en-1-yl)oxolan-2-ol
null
null
null
InChI=1S/C27H33FN2O4/c1-6-7-8-9-10-20-17(3)29-24(25(33)23-21(31)14-27(4,5)15-22(23)32)26(34)30(20)18-12-11-16(2)19(28)13-18/h11-13,31H,6-10,14-15H2,1-5H3
ASRZQLPULFXODX-UHFFFAOYSA-N
CCCCCCC1=C(C)N=C(C(=O)C2=C(O)CC(C)(C)CC2=O)C(=O)N1C1=CC(F)=C(C)C=C1
C27H33FN2O4
null
null
1-(3-fluoro-4-methylphenyl)-6-hexyl-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-ene-1-carbonyl)-5-methyl-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C32H28O8/c1-5-19(18-10-7-6-8-11-18)32(37)40-31-16(2)30(39-17(3)33)22-15-14-21-25(26(22)29(31)36)28(35)20-12-9-13-23(38-4)24(20)27(21)34/h6-16,19,30-31H,5H2,1-4H3/t16-,19-,30+,31-/m0/s1
ASSQUKWUQVNSLE-OHBJOOLZSA-N
CC[C@H](C(=O)O[C@H]1[C@@H](C)[C@@H](OC(C)=O)C2=C(C1=O)C1=C(C=C2)C(=O)C2=C(OC)C=CC=C2C1=O)C1=CC=CC=C1
C32H28O8
CCC(C(=O)OC1C(C)C(OC(C)=O)C2=C(C1=O)C1=C(C=C2)C(=O)C2=C(OC)C=CC=C2C1=O)C1=CC=CC=C1
null
(2S,3S,4R)-4-(acetyloxy)-8-methoxy-3-methyl-1,7,12-trioxo-1,2,3,4,7,12-hexahydrotetraphen-2-yl (2S)-2-phenylbutanoate
null
null
null
InChI=1S/C56H86N14O16/c1-30(2)46(60)54(83)68-41(25-33-27-61-36-13-5-4-12-35(33)36)52(81)66-40(24-32-17-19-34(73)20-18-32)51(80)63-38(15-7-10-22-58)50(79)69-43(29-71)53(82)64-37(14-6-9-21-57)49(78)67-42(26-45(75)76)48(77)62-28-44(74)70-47(31(3)72)55(84)65-39(56(85)86)16-8-11-23-59/h4-5,12-13,17-20,27,30-31,37-43,46-47,6...
ASSRQSNKBGXJIL-JVEPNGLISA-N
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(O)=O
C56H86N14O16
null
null
(2S)-6-amino-2-[(2S,3R)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-3-(1H-indol-3-yl)propanamido]-3-(4-hydroxyphenyl)propanamido]hexanamido]-3-hydroxypropanamido]hexanamido]-3-carboxypropanamido]acetamido}-3-hydroxybutanamido]hexanoic acid
null
null
null
InChI=1S/C26H29F8N3O4SSi/c1-15-24(42(2,35)38)37(14-39-10-11-43(3,4)5)23(36-15)22(16-6-8-20(18(27)12-16)40-25(29,30)31)17-7-9-21(19(28)13-17)41-26(32,33)34/h6-9,12-13,22,35H,10-11,14H2,1-5H3
ASSRZHFJKDQXPS-UHFFFAOYSA-N
CC1=C(N(COCC[Si](C)(C)C)C(=N1)C(C1=CC(F)=C(OC(F)(F)F)C=C1)C1=CC(F)=C(OC(F)(F)F)C=C1)[S](C)(=N)=O
C26H29F8N3O4SSi
CC1=C(N(COCC[Si](C)(C)C)C(=N1)C(C1=CC(F)=C(OC(F)(F)F)C=C1)C1=CC(F)=C(OC(F)(F)F)C=C1)S(C)(=N)=O
null
(2-{bis[3-fluoro-4-(trifluoromethoxy)phenyl]methyl}-4-methyl-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazol-5-yl)(imino)methyl-λ⁶-sulfanone
null
null
null
InChI=1S/C11H12Cl2N2O3/c1-5(2)9(11(17)18)15-10(16)6-3-7(12)14-8(13)4-6/h3-5,9H,1-2H3,(H,15,16)(H,17,18)/t9-/m0/s1
ASSSCQGJZQSMBM-VIFPVBQESA-N
CC(C)[C@H](NC(=O)C1=CC(Cl)=NC(Cl)=C1)C(O)=O
C11H12Cl2N2O3
CC(C)C(NC(=O)C1=CC(Cl)=NC(Cl)=C1)C(O)=O
(2S)-2-[(2,6-dichloropyridine-4-carbonyl)amino]-3-methylbutanoic acid
(2S)-2-[(2,6-dichloropyridin-4-yl)formamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C21H19F2N3O5/c22-16-13(26-20(27)18-19-14(5-8-24-18)25-11-28-19)1-2-15(17(16)23)31-12-3-6-21(7-4-12)29-9-10-30-21/h1-2,5,8,11-12H,3-4,6-7,9-10H2,(H,26,27)
ASSSIPWNXFGRQK-UHFFFAOYSA-N
FC1=C(NC(=O)C2=C3OC=NC3=CC=N2)C=CC(OC2CCC3(CC2)OCCO3)=C1F
C21H19F2N3O5
null
null
N-(4-{1,4-dioxaspiro[4.5]decan-8-yloxy}-2,3-difluorophenyl)-[1,3]oxazolo[5,4-c]pyridine-4-carboxamide
null
null
null
InChI=1S/C20H14N4/c1-2-5-15(6-3-1)24-17-7-4-10-21-19(17)16-9-8-14(13-18(16)24)20-22-11-12-23-20/h1-13H,(H,22,23)
ASSZAVQZNAGEEF-UHFFFAOYSA-N
N1C=CN=C1C1=CC=C2C(=C1)N(C1=CC=CN=C21)C1=CC=CC=C1
C20H14N4
null
null
2-{5-phenyl-5H-pyrido[3,2-b]indol-7-yl}-1H-imidazole
null
null
null
InChI=1S/C27H24F2N6O3S/c1-18-5-8-21(16-31-18)39(36,37)20-9-6-19(7-10-20)34-27-25-24(32-17-33-27)12-11-22(26(25)29)23(4-3-13-28)35-38-15-14-30-2/h5-12,16-17,30H,13-15H2,1-2H3,(H,32,33,34)/b35-23+
ASTDDULXRGLGTC-QCFMCPCVSA-N
CNCCO\N=C(/C#CCF)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC=C(C=C1)[S](=O)(=O)C1=CN=C(C)C=C1
C27H24F2N6O3S
CNCCON=C(C#CCF)C1=C(F)C2=C(C=C1)N=CN=C2NC1=CC=C(C=C1)S(=O)(=O)C1=CN=C(C)C=C1
null
5-fluoro-6-[(1E)-4-fluoro-1-{[2-(methylamino)ethoxy]imino}but-2-yn-1-yl]-N-{4-[(6-methylpyridin-3-yl)sulfonyl]phenyl}quinazolin-4-amine
null
null
null
InChI=1S/C34H41N5O6.C2HF3O2/c1-22(2)35-32(41)25-9-11-26(12-10-25)37-34(43)38-29(17-23-6-13-28(40)14-7-23)33(42)36-27-5-4-16-39(3,20-27)19-24-8-15-30-31(18-24)45-21-44-30;3-2(4,5)1(6)7/h6-15,18,22,27,29H,4-5,16-17,19-21H2,1-3H3,(H4-,35,36,37,38,40,41,42,43);(H,6,7)/t27-,29-,39?;/m0./s1
ASTDMVQLAOSGHV-IZRRNQHKSA-N
[O-]C(=O)C(F)(F)F.CC(C)NC(=O)C1=CC=C(NC(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H]2CCC[N+](C)(CC3=CC=C4OCOC4=C3)C2)C=C1
C36H42F3N5O8
null
null
(3S)-1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[(2S)-3-(4-hydroxyphenyl)-2-[({4-[(propan-2-yl)carbamoyl]phenyl}carbamoyl)amino]propanamido]-1-methylpiperidin-1-ium trifluoroacetate
null
null
null
InChI=1S/C8H8F2N2O2/c9-4-14-7-2-1-5(3-6(7)10)8(13)12-11/h1-3H,4,11H2,(H,12,13)
ASTDWFUGNZJWOD-UHFFFAOYSA-N
NNC(=O)C1=CC(F)=C(OCF)C=C1
C8H8F2N2O2
C1=CC(=C(C=C1C(=O)NN)F)OCF
3-fluoro-4-(fluoromethoxy)benzohydrazide
3-fluoro-4-(fluoromethoxy)benzohydrazide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001165","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0003099","intermediateNodes":[...
{"ep":2,"jp":2,"no":1,"us":1}
null
InChI=1S/C22H24N2O3S/c1-13(2)10-15-4-6-16(7-5-15)14(3)21(27)24-22-23-18(12-28-22)17-8-9-19(25)20(26)11-17/h4-9,11-14,25-26H,10H2,1-3H3,(H,23,24,27)
ASTGOSRINJTTRF-UHFFFAOYSA-N
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)O)O
C22H24N2O3S
CC(C)CC1=CC=C(C=C1)C(C)C(=O)NC2=NC(=CS2)C3=CC(=C(C=C3)O)O
N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
N-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
null
null
null
InChI=1S/C15H15ClN4O3S/c1-2-20-14(17-8-18-20)19-13(21)9-3-4-10-11(12(9)16)15(7-24-10)22-5-6-23-15/h3-4,8H,2,5-7H2,1H3,(H,17,18,19,21)
ASTIPFBQGQGLBA-UHFFFAOYSA-N
CCN1N=CN=C1NC(=O)C1=CC=C2SCC3(OCCO3)C2=C1Cl
C15H15ClN4O3S
null
null
4-chloro-N-(1-ethyl-1H-1,2,4-triazol-5-yl)-2H-spiro[1-benzothiophene-3,2'-[1,3]dioxolane]-5-carboxamide
null
null
null
InChI=1S/C23H37NO2/c1-4-5-14-26-24-21-9-8-19-18-7-6-16-15-17(25)10-12-22(16,2)20(18)11-13-23(19,21)3/h4,16-20,25H,1,5-15H2,2-3H3/b24-21+/t16-,17-,18-,19-,20-,22-,23-/m0/s1
ASTIPRPVXQXKFX-CUFJGHKNSA-N
[H][C@@]12CC\C(=N/OCCC=C)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](O)CC[C@]12C
C23H37NO2
[H]C12CCC(=NOCCC=C)C1(C)CCC1([H])C2([H])CCC2([H])CC(O)CCC12C
null
(1E,3aS,3bR,5aS,7S,9aS,9bS,11aS)-1-[(but-3-en-1-yloxy)imino]-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-7-ol
null
null
null
InChI=1S/C23H19NO/c25-22(16-14-15-16)23(24-17-8-2-1-3-9-17)20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h1-13,16,24H,14-15H2
ASTKSROGAXWFQX-UHFFFAOYSA-N
C1CC1C(=O)C2(C3=CC=CC=C3C4=CC=CC=C42)NC5=CC=CC=C5
C23H19NO
C1CC1C(=O)C2(C3=CC=CC=C3C4=CC=CC=C42)NC5=CC=CC=C5
(9-anilinofluoren-9-yl)-cyclopropylmethanone
9-cyclopropanecarbonyl-N-phenyl-9H-fluoren-9-amine
{"alternativeParents":["CHEMONTID:0003924","CHEMONTID:0000284","CHEMONTID:0002458","CHEMONTID:0000122","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituents":["Fluorene","Ani...
null
null
InChI=1S/C22H28N4O4S/c1-5-30-22(27)21(12-16(2)3)25(4)31(28,29)18-8-6-17(7-9-18)14-26-15-24-19-13-23-11-10-20(19)26/h6-11,13,15-16,21H,5,12,14H2,1-4H3/t21-/m0/s1
ASTLAIOPUINILF-NRFANRHFSA-N
CCOC(=O)[C@H](CC(C)C)N(C)[S](=O)(=O)C1=CC=C(CN2C=NC3=CN=CC=C23)C=C1
C22H28N4O4S
CCOC(=O)C(CC(C)C)N(C)S(=O)(=O)C1=CC=C(CN2C=NC3=CN=CC=C23)C=C1
ethyl (2S)-2-[[4-(imidazo[4,5-c]pyridin-1-ylmethyl)phenyl]sulfonyl-methylamino]-4-methylpentanoate
ethyl (2S)-4-methyl-2-[N-methyl4-({1H-imidazo[4,5-c]pyridin-1-yl}methyl)benzenesulfonamido]pentanoate
{"intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060"],"alternativeParents":["CHEMONTID:0000394","CHEMONTID:0000031","CHEMONTID:0004233","CHEMONTID:0003590","CHEMONTID:0000324","CHEMONTID:0000089","CHEMONTID:0001585","CHEMONTID:0002311","CHEMONTID:0004144","CHEMONTID:0003137","CHEMONTID:0001238","CHEMONTID:0004...
{"wo":1,"ep":2,"ca":1,"us":3}
null
InChI=1S/C24H26O4/c1-14(2)22-20-13-19(28-16(4)26)10-11-21(20)24(5,6)23(22)17-8-7-9-18(12-17)27-15(3)25/h7-14H,1-6H3
ASULNMVTVJSRCQ-UHFFFAOYSA-N
CC(C)C1=C(C2=CC(OC(C)=O)=CC=C2)C(C)(C)C2=CC=C(OC(C)=O)C=C12
C24H26O4
CC(C)C1=C(C2=CC(OC(C)=O)=CC=C2)C(C)(C)C2=CC=C(OC(C)=O)C=C12
null
2-[3-(acetyloxy)phenyl]-1,1-dimethyl-3-(propan-2-yl)-1H-inden-5-yl acetate
null
null
null
InChI=1S/C24H24F2N4O4S/c1-4-32-19-8-6-7-18(30-24(31)29(3)27-28-30)17(19)13-34-16-11-9-15(10-12-16)21-20(33-5-2)14-35-22(21)23(25)26/h6-12,14,23H,4-5,13H2,1-3H3
ASUMXCFCRNFKIQ-UHFFFAOYSA-N
CCOC1=CSC(C(F)F)=C1C1=CC=C(OCC2=C(C=CC=C2OCC)N2N=NN(C)C2=O)C=C1
C24H24F2N4O4S
null
null
1-[2-({4-[2-(difluoromethyl)-4-ethoxythiophen-3-yl]phenoxy}methyl)-3-ethoxyphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H22F6N4O3S/c1-5-39(37,38)23-20(33-19-7-6-14(4)12-34(19)23)18-11-32-21(35(13(2)3)22(18)36)15-8-16(24(26,27)28)10-17(9-15)25(29,30)31/h6-13H,5H2,1-4H3
ASUPTGGOOHISFX-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(C)=CN12)C1=CN=C(N(C(C)C)C1=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C25H22F6N4O3S
null
null
2-[3,5-bis(trifluoromethyl)phenyl]-5-[3-(ethanesulfonyl)-6-methylimidazo[1,2-a]pyridin-2-yl]-3-(propan-2-yl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C25H28O5/c1-23(2)24(3)15-20(29-21(26)17-11-7-5-8-12-17)25(23,16-19(24)28-4)30-22(27)18-13-9-6-10-14-18/h5-14,19-20H,15-16H2,1-4H3/t19-,20+,24-,25+/m1/s1
ASUQYMOGFQEQMN-GRADPPADSA-N
CO[C@@H]1C[C@]2(OC(=O)C3=CC=CC=C3)[C@H](C[C@@]1(C)C2(C)C)OC(=O)C1=CC=CC=C1
C25H28O5
COC1CC2(OC(=O)C3=CC=CC=C3)C(CC1(C)C2(C)C)OC(=O)C1=CC=CC=C1
null
(1R,2S,4S,5R)-2-(benzoyloxy)-5-methoxy-4,7,7-trimethylbicyclo[2.2.1]heptan-1-yl benzoate
null
null
null
InChI=1S/C20H22BrN3O6/c1-23(2)14-5-3-12(4-6-14)19(27)30-15-9-17(29-16(15)11-25)24-10-13(7-8-21)18(26)22-20(24)28/h3-8,10,15-17,25H,9,11H2,1-2H3,(H,22,26,28)/b8-7+/t15-,16+,17+/m0/s1
ASUSBDLHPATZEV-VOKIUTFUSA-N
CN(C)C1=CC=C(C=C1)C(=O)O[C@H]2C[C@@H](O[C@@H]2CO)N3C=C(C(=O)NC3=O)/C=C/Br
C20H22BrN3O6
CN(C)C1=CC=C(C=C1)C(=O)OC2CC(OC2CO)N3C=C(C(=O)NC3=O)C=CBr
[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] 4-(dimethylamino)benzoate
(2R,3S,5R)-5-{5-[(E)-2-bromoethenyl]-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}-2-(hydroxymethyl)oxolan-3-yl 4-(dimethylamino)benzoate
{"alternativeParents":["CHEMONTID:0000281","CHEMONTID:0001350","CHEMONTID:0000284","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0000291","CHEMONTID:0002202","CHEMONTID:0004144","CHEMONTID:0001967","CHEMONTID:0003890","CHEMONTID:0000160","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:0000517","CHEMONTID:000390...
null
null
InChI=1S/C19H22Cl2N2O/c20-17-6-7-19(18(21)14-17)23-10-8-22(9-11-23)12-13-24-15-16-4-2-1-3-5-16/h1-7,14H,8-13,15H2
ASUUYVGZXHIQJW-UHFFFAOYSA-N
ClC1=CC(Cl)=C(C=C1)N1CCN(CCOCC2=CC=CC=C2)CC1
C19H22Cl2N2O
Clc1ccc(N2CCN(CCOCc3ccccc3)CC2)c(Cl)c1
1-(2,4-dichlorophenyl)-4-(2-phenylmethoxyethyl)piperazine
1-[2-(benzyloxy)ethyl]-4-(2,4-dichlorophenyl)piperazine
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0002542","CHEMONTID:0002564","CHEMONTID:0003901","CHEMONTID:0000284","CHEMONTID:0003357","CHEMONTID:0001030","CHEMONTID:0002239","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0001516","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001984","intermediateNodes":[...
null
null
InChI=1S/C29H39NO17/c1-9-10-38-28-22(30-13(2)31)25(42-17(6)35)23(20(45-28)11-39-14(3)32)47-29-27(44-19(8)37)26(43-18(7)36)24(41-16(5)34)21(46-29)12-40-15(4)33/h1,20-29H,10-12H2,2-8H3,(H,30,31)/t20-,21-,22-,23-,24+,25-,26+,27-,28+,29+/m1/s1
ASUYVLVBMYCBRB-BCGXPDTISA-N
CC(=O)N[C@H]1[C@@H](OCC#C)O[C@H](COC(C)=O)[C@@H](O[C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H]1OC(C)=O
C29H39NO17
null
null
[(2R,3S,4R,5R,6S)-4-(acetyloxy)-5-acetamido-6-(prop-2-yn-1-yloxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}oxan-2-yl]methyl acetate
null
null
null
InChI=1S/C72H110N18O30/c1-8-33(4)56(89-58(106)34(5)74)71(119)87-49(30-94)67(115)86-48(29-93)66(114)85-47(28-92)65(113)82-44(23-52(100)101)61(109)75-25-51(99)78-46(27-91)68(116)90-57(36(7)96)72(120)83-43(22-38-14-18-40(98)19-15-38)63(111)81-42(21-37-12-16-39(97)17-13-37)62(110)77-35(6)59(107)80-45(24-53(102)103)64(112)8...
ASUZAOMKVLHTDC-NULYEUOOSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(O)=O
C72H110N18O30
null
null
(3S)-3-[({[(1S)-1-{[(1S,2R)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-[(carboxymethyl)carbamoyl]pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-carboxyethyl]carbamoyl}ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-hydroxy...
null
null
null
InChI=1S/C15H12F4N6O3S/c1-3-9-22-23-13(28-9)21-12(26)7-4-5-8(15(17,18)19)11(10(7)16)29(27)14-24-20-6-25(14)2/h4-6H,3H2,1-2H3,(H,21,23,26)
ASVDHQYNWNGHET-UHFFFAOYSA-N
CCC1=NN=C(NC(=O)C2=C(F)C(=C(C=C2)C(F)(F)F)[S](=O)C2=NN=CN2C)O1
C15H12F4N6O3S
null
null
N-(5-ethyl-1,3,4-oxadiazol-2-yl)-2-fluoro-3-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfinyl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C25H23F3N6O3/c1-32-24(35)34(31-30-32)19-5-3-4-16(18-11-25(18,27)28)17(19)12-37-20-9-8-15(10-21(20)36-2)33-13-29-23(26)22(33)14-6-7-14/h3-5,8-10,13-14,18H,6-7,11-12H2,1-2H3
ASVLSZBWHBHOLD-UHFFFAOYSA-N
COC1=C(OCC2=C(C=CC=C2N2N=NN(C)C2=O)C2CC2(F)F)C=CC(=C1)N1C=NC(F)=C1C1CC1
C25H23F3N6O3
null
null
1-(2-{[4-(5-cyclopropyl-4-fluoro-1H-imidazol-1-yl)-2-methoxyphenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H27Cl3N4O2/c1-14(18-3-2-17(25)10-20(18)27)28-22-19(26)4-5-21-23(22)33-24(29-21)31-12-16(13-31)15-6-7-30(11-15)8-9-32/h2-5,10,14-16,28,32H,6-9,11-13H2,1H3/t14-,15+/m1/s1
ASVNFVMJGLBDDB-CABCVRRESA-N
C[C@H](C1=C(C=C(C=C1)Cl)Cl)NC2=C(C=CC3=C2OC(=N3)N4CC(C4)[C@H]5CCN(C5)CCO)Cl
C24H27Cl3N4O2
CC(C1=C(C=C(C=C1)Cl)Cl)NC2=C(C=CC3=C2OC(=N3)N4CC(C4)C5CCN(C5)CCO)Cl
2-[(3R)-3-[1-[6-chloro-7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-1,3-benzoxazol-2-yl]azetidin-3-yl]pyrrolidin-1-yl]ethanol
2-[(3R)-3-[1-(6-chloro-7-{[(1R)-1-(2,4-dichlorophenyl)ethyl]amino}-1,3-benzoxazol-2-yl)azetidin-3-yl]pyrrolidin-1-yl]ethan-1-ol
null
null
null
InChI=1S/C25H24N2O4S2/c1-5-27-21-14-11-18(31-4)15-20(21)24(28)25(27)26-23-17(3)7-6-8-22(23)32-33(29,30)19-12-9-16(2)10-13-19/h6-15H,5H2,1-4H3/b26-25+
ASVPXWBZVNPZEW-OCEACIFDSA-N
CCN1C2=CC=C(OC)C=C2C(=O)\C1=N/C1=C(S[S](=O)(=O)C2=CC=C(C)C=C2)C=CC=C1C
C25H24N2O4S2
null
null
(2E)-1-ethyl-5-methoxy-2-({2-methyl-6-[(4-methylbenzenesulfonyl)sulfanyl]phenyl}imino)-2,3-dihydro-1H-indol-3-one
null
null
null
InChI=1S/C18H35NOSi3/c1-17(15-22(5,6)7)18(16-19,20-23(8,9)10)13-11-12-14-21(2,3)4/h1,11,13,15H2,2-10H3
ASVQIOSTCWBQSB-UHFFFAOYSA-N
C[Si](C)(C)CC(=C)C(CCC#C[Si](C)(C)C)(O[Si](C)(C)C)C#N
C18H35NOSi3
null
null
6-(trimethylsilyl)-2-[(trimethylsilyl)oxy]-2-[3-(trimethylsilyl)prop-1-en-2-yl]hex-5-ynenitrile
null
null
null
InChI=1S/C24H26FN3O4S/c1-16(2)32-23-8-6-19(33(30,31)18-4-5-18)14-20(23)24(29)28-11-9-27(10-12-28)22-7-3-17(15-26)13-21(22)25/h3,6-8,13-14,16,18H,4-5,9-12H2,1-2H3
ASVQIRQGLHFRMS-UHFFFAOYSA-N
CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C2CC2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)C#N)F
C24H26FN3O4S
CC(C)OC1=C(C=C(C=C1)S(=O)(=O)C2CC2)C(=O)N3CCN(CC3)C4=C(C=C(C=C4)C#N)F
4-[4-(5-cyclopropylsulfonyl-2-propan-2-yloxybenzoyl)piperazin-1-yl]-3-fluorobenzonitrile
4-{4-[5-(cyclopropanesulfonyl)-2-(propan-2-yloxy)benzoyl]piperazin-1-yl}-3-fluorobenzonitrile
{"alternativeParents":["CHEMONTID:0003359","CHEMONTID:0000178","CHEMONTID:0004233","CHEMONTID:0000284","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0001530","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0000505","CHEMONTID:0001664","CHEMONTID:000034...
{"ep":1}
null
InChI=1S/C12H13Cl2NO3/c13-8-1-2-9(17)11(12(8)14)7-5-10(18)15(6-7)3-4-16/h1-2,7,16-17H,3-6H2/t7-/m1/s1
ASVYCAJBYOUWJD-SSDOTTSWSA-N
C1[C@H](CN(C1=O)CCO)C2=C(C=CC(=C2Cl)Cl)O
C12H13Cl2NO3
C1C(CN(C1=O)CCO)C2=C(C=CC(=C2Cl)Cl)O
(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(2-hydroxyethyl)pyrrolidin-2-one
(4S)-4-(2,3-dichloro-6-hydroxyphenyl)-1-(2-hydroxyethyl)pyrrolidin-2-one
null
null
null
InChI=1S/C38H47N9O3/c1-26-10-12-27(13-11-26)47-35(24-33(43-47)38(2,3)4)40-36(48)39-31-15-16-32(30-9-7-6-8-29(30)31)50-28-14-17-34-41-42-37(46(34)25-28)44(5)18-19-45-20-22-49-23-21-45/h6-14,17,24-25,31-32H,15-16,18-23H2,1-5H3,(H2,39,40,48)/t31-,32+/m0/s1
ASVZASHTYMGAOY-AJQTZOPKSA-N
CN(CCN1CCOCC1)C1=NN=C2C=CC(O[C@@H]3CC[C@H](NC(=O)NC4=CC(=NN4C4=CC=C(C)C=C4)C(C)(C)C)C4=CC=CC=C34)=CN12
C38H47N9O3
CN(CCN1CCOCC1)C1=NN=C2C=CC(OC3CCC(NC(=O)NC4=CC(=NN4C4=CC=C(C)C=C4)C(C)(C)C)C4=CC=CC=C34)=CN12
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[(1S,4R)-4-[[3-[methyl(2-morpholin-4-ylethyl)amino]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-1-[(1S,4R)-4-[(3-{methyl[2-(morpholin-4-yl)ethyl]amino}-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000048","CHEMONTID:0000314","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001091","CHEMONTID:0000089","CHEMONTID:0000392","CHEMONTID:0000099","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0002239","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:000...
{"cn":3,"ep":1,"us":9}
null
InChI=1S/C19H11F2NOS/c20-13-3-7-16-18(9-13)24-19-10-14(21)4-8-17(19)22(16)15-5-1-12(11-23)2-6-15/h1-11H
ASWDIKYJWFFIJL-UHFFFAOYSA-N
FC1=CC=C2N(C3=CC=C(C=O)C=C3)C3=CC=C(F)C=C3SC2=C1
C19H11F2NOS
FC1=CC=C2N(C3=CC=C(C=O)C=C3)C3=CC=C(F)C=C3SC2=C1
null
4-(3,7-difluoro-10H-phenothiazin-10-yl)benzaldehyde
null
null
null
InChI=1S/C26H19ClF6N4O4/c1-4-7-14-8-6-9-20(37-24(38)36(3)34-35-37)16(14)12-40-21-11-19(27)15(10-18(21)25(28,29)30)17-13-41-23(39-5-2)22(17)26(31,32)33/h6,8-11,13H,5,12H2,1-3H3
ASWLHQYWLUJROL-UHFFFAOYSA-N
CCOC1=C(C(=CO1)C1=CC(=C(OCC2=C(C=CC=C2C#CC)N2N=NN(C)C2=O)C=C1Cl)C(F)(F)F)C(F)(F)F
C26H19ClF6N4O4
null
null
1-[2-({5-chloro-4-[5-ethoxy-4-(trifluoromethyl)furan-3-yl]-2-(trifluoromethyl)phenoxy}methyl)-3-(prop-1-yn-1-yl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C27H28BrClN4OS/c1-5-17-11-18(6-2)13-20(12-17)21-14-23(28)26(15-24(21)29)35-16-22-19(7-3)9-8-10-25(22)33-27(34)32(4)30-31-33/h8-15H,5-7,16H2,1-4H3
ASWMLIHLPAHUDV-UHFFFAOYSA-N
CCC1=CC(=CC(CC)=C1)C1=CC(Br)=C(SCC2=C(C=CC=C2CC)N2N=NN(C)C2=O)C=C1Cl
C27H28BrClN4OS
null
null
1-{2-[({5-bromo-2-chloro-3',5'-diethyl-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C30H27F4N7O/c1-16-4-3-5-21-27(30(32,33)34)39-28(41(16)21)19-8-6-17(7-9-19)14-40-26-20(13-38-40)12-35-25(23(26)31)22-24(18-10-11-18)36-15-37-29(22)42-2/h6-9,12-13,15-16,18H,3-5,10-11,14H2,1-2H3
ASWMZOGGLHOSJG-UHFFFAOYSA-N
COC1=C(C(=NC=N1)C1CC1)C1=NC=C2C=NN(CC3=CC=C(C=C3)C3=NC(=C4CCCC(C)N34)C(F)(F)F)C2=C1F
C30H27F4N7O
null
null
4-cyclopropyl-5-[7-fluoro-1-({4-[5-methyl-1-(trifluoromethyl)-5H,6H,7H,8H-imidazo[1,5-a]pyridin-3-yl]phenyl}methyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-6-methoxypyrimidine
null
null
null
InChI=1S/C13H12N4O5/c1-17-12(19)10(9(7-15-17)22-13(20)21-2)11(18)16-8-4-3-5-14-6-8/h3-7H,1-2H3,(H,16,18)
ASWNSHVVLOKHIL-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)NC2=CN=CC=C2)C(=O)N(C)N=C1
C13H12N4O5
null
null
methyl 1-methyl-6-oxo-5-[(pyridin-3-yl)carbamoyl]-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C48H75N13O17/c1-24(2)19-31(41(71)54-23-36(63)55-30(47(77)78)13-15-35(50)62)58-42(72)28(11-8-18-53-48(51)52)57-46(76)34(22-39(68)69)61-44(74)32(20-25(3)4)59-45(75)33(21-26-9-6-5-7-10-26)60-43(73)29(14-17-38(66)67)56-40(70)27(49)12-16-37(64)65/h5-7,9-10,24-25,27-34H,8,11-23,49H2,1-4H3,(H2,50,62)(H,54,71)(H,55,63...
ASWQICWMJPIBGQ-LGYYRGKSSA-N
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(O)=O
C48H75N13O17
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-carboxybutanamido]-4-carboxybutanamido]-3-phenylpropanamido]-4-methylpentanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]acetamido}-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C21H20N2O4/c1-15-8-6-7-11-17(15)19-22-12-18(20(24)23(19)14-26-2)21(25)27-13-16-9-4-3-5-10-16/h3-12H,13-14H2,1-2H3
ASWQLURLKRZLGZ-UHFFFAOYSA-N
COCN1C(=O)C(=CN=C1C1=C(C)C=CC=C1)C(=O)OCC1=CC=CC=C1
C21H20N2O4
null
null
benzyl 1-(methoxymethyl)-2-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C55H39N3S/c1-55(2)46-26-13-14-27-50(46)58(42-21-10-5-11-22-42)51-30-29-38(34-47(51)55)39-31-40(43-24-16-25-45-44-23-12-15-28-52(44)59-53(43)45)33-41(32-39)49-35-48(36-17-6-3-7-18-36)56-54(57-49)37-19-8-4-9-20-37/h3-35H,1-2H3
ASWSSWWQVNKVEQ-UHFFFAOYSA-N
CC1(C)C2=CC=CC=C2N(C2=CC=CC=C2)C2=CC=C(C=C12)C1=CC(=CC(=C1)C1=NC(=NC(=C1)C1=CC=CC=C1)C1=CC=CC=C1)C1=C2SC3=CC=CC=C3C2=CC=C1
C55H39N3S
null
null
2-[3-(2,6-diphenylpyrimidin-4-yl)-5-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl]-9,9-dimethyl-10-phenyl-9,10-dihydroacridine
null
null
null
InChI=1S/C20H30O/c1-5-11-20(21)14-19(15(2)3)13-18(16(20)4)12-17-9-7-6-8-10-17/h6-10,16,18-19,21H,2,5,11-14H2,1,3-4H3
ASWXJHMVMZRYCR-UHFFFAOYSA-N
CCCC1(O)CC(CC(CC2=CC=CC=C2)C1C)C(C)=C
C20H30O
null
null
3-benzyl-2-methyl-5-(prop-1-en-2-yl)-1-propylcyclohexan-1-ol
null
null
null
InChI=1S/C17H11BrCl2F2N2O/c1-24-15(13-11(21)6-10(19)7-12(13)22)14(17(20)23-24)16(25)8-3-2-4-9(18)5-8/h2-7,16,25H,1H3
ASWYUNJSUAFPHU-UHFFFAOYSA-N
CN1N=C(Cl)C(C(O)C2=CC(Br)=CC=C2)=C1C1=C(F)C=C(Cl)C=C1F
C17H11BrCl2F2N2O
null
null
(3-bromophenyl)[3-chloro-5-(4-chloro-2,6-difluorophenyl)-1-methyl-1H-pyrazol-4-yl]methanol
null
null
null
InChI=1S/C48H26N8OS/c1-3-7-43-31(5-1)37-18-39-35(20-44(37)57-43)33-17-34-36-21-46-38(32-6-2-4-8-45(32)58-46)19-40(36)56(30-15-11-28(12-16-30)48-53-25-50-26-54-48)42(34)22-41(33)55(39)29-13-9-27(10-14-29)47-51-23-49-24-52-47/h1-26H
ASWYVWXSIZBZNA-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=C1C(=C2)N(C2=CC3=C(C=C12)C1=CC2=C(C=C1N3C1=CC=C(C=C1)C1=NC=NC=N1)C1=CC=CC=C1S2)C1=CC=C(C=C1)C1=NC=NC=N1
C48H26N8OS
null
null
17,21-bis[4-(1,3,5-triazin-2-yl)phenyl]-7-oxa-31-thia-17,21-diazanonacyclo[18.14.0.0³,¹⁸.0⁴,¹⁶.0⁶,¹⁴.0⁸,¹³.0²²,³⁴.0²⁴,³².0²⁵,³⁰]tetratriaconta-1(20),2,4,6(14),8,10,12,15,18,22,24(32),25,27,29,33-pentadecaene
null
null
null
InChI=1S/C24H23Cl2F2N3O3S2/c1-31(2)21-5-3-4-15(14-6-7-17(25)19(27)8-14)16(21)11-34-22-10-20(28)23(9-18(22)26)36(32,33)30-24-12-35-13-29-24/h4,6-10,12-13,16,21,30H,3,5,11H2,1-2H3/t16-,21-/m1/s1
ASWZLIDBEGHOSX-SYAPSAMCSA-N
CN(C)[C@@H]1CCC=C([C@H]1COC1=C(Cl)C=C(C(F)=C1)[S](=O)(=O)NC1=CSC=N1)C1=CC(F)=C(Cl)C=C1
C24H23Cl2F2N3O3S2
CN(C)C1CCC=C(C1COC1=C(Cl)C=C(C(F)=C1)S(=O)(=O)NC1=CSC=N1)C1=CC(F)=C(Cl)C=C1
null
5-chloro-4-{[(1R,6R)-2-(4-chloro-3-fluorophenyl)-6-(dimethylamino)cyclohex-2-en-1-yl]methoxy}-2-fluoro-N-(1,3-thiazol-4-yl)benzene-1-sulfonamide
null
null
null
InChI=1S/C50H81N15O16/c1-8-25(6)39(65-45(76)30(18-27-13-10-9-11-14-27)60-44(75)31(19-35(52)67)59-41(72)28(51)17-23(2)3)48(79)61-32(20-36(53)68)43(74)58-29(15-12-16-56-50(54)55)42(73)57-26(7)40(71)63-34(22-66)46(77)64-38(24(4)5)47(78)62-33(49(80)81)21-37(69)70/h9-11,13-14,23-26,28-34,38-39,66H,8,12,15-22,51H2,1-7H3,(H2,...
ASXDUWCNPTUMME-OQWXJRSHSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
C50H81N15O16
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanamido]-3-phenylpropanamido]-3-methylpentanamido]-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]propanamido]-3-hydroxypropanamido]-3-methylbutanamido]butanedioic acid
null
null
null
InChI=1S/C13H11BrO/c14-13-8-12(13,9-4-2-1-3-5-9)10-6-7-11(13)15-10/h1-7,10-11H,8H2/t10-,11+,12-,13+/m0/s1
ASXFAAJBPIKBFI-CKKYILLGSA-N
[H][C@@]12O[C@@]([H])(C=C1)[C@]1(C[C@@]21Br)C1=CC=CC=C1
C13H11BrO
null
null
(1R,2S,4S,5S)-2-bromo-4-phenyl-8-oxatricyclo[3.2.1.0²,⁴]oct-6-ene
null
null
null
InChI=1S/C8H10F3N3/c9-8(10,11)7-13-3-5(14-7)6(12)4-1-2-4/h3-4,6H,1-2,12H2,(H,13,14)/t6-/m0/s1
ASXFHVSFQHFQIF-LURJTMIESA-N
N[C@@H](C1CC1)C1=CN=C(N1)C(F)(F)F
C8H10F3N3
null
null
(1S)-1-cyclopropyl-1-[2-(trifluoromethyl)-1H-imidazol-5-yl]methanamine
null
null
null
InChI=1S/C23H24BrF4N5O/c1-4-13-6-9-17(33-11-10-18(24)29-33)15(5-2)16(13)12-32(14-7-8-14)22(34)19-20(23(26,27)28)30-31(3)21(19)25/h6,9-11,14H,4-5,7-8,12H2,1-3H3
ASXGVBXJPPVAJI-UHFFFAOYSA-N
CCC1=CC=C(N2C=CC(Br)=N2)C(CC)=C1CN(C1CC1)C(=O)C1=C(F)N(C)N=C1C(F)(F)F
C23H24BrF4N5O
null
null
N-{[3-(3-bromo-1H-pyrazol-1-yl)-2,6-diethylphenyl]methyl}-N-cyclopropyl-5-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C17H16ClF3N4O/c1-7(2)13(24-17-23-5-8(15(20)21)16(22)25-17)9-6-26-14-10(18)3-4-11(19)12(9)14/h3-7,13,15H,1-2H3,(H3,22,23,24,25)
ASXKCOBIZFNODJ-UHFFFAOYSA-N
CC(C)C(NC1=NC=C(C(F)F)C(N)=N1)C1=COC2=C(Cl)C=CC(F)=C12
C17H16ClF3N4O
null
null
N2-[1-(7-chloro-4-fluoro-1-benzofuran-3-yl)-2-methylpropyl]-5-(difluoromethyl)pyrimidine-2,4-diamine
null
null
null
InChI=1S/C26H22ClF4N5O2/c1-3-32-14-23(38)35(2)19-8-6-17(21(28)13-19)12-22(37)24-33-25(26(29,30)31)34-36(24)20-9-5-15-10-18(27)7-4-16(15)11-20/h4-11,13,32H,3,12,14H2,1-2H3
ASXLXVLVBUFSTO-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=CC(F)=C(CC(=O)C2=NC(=NN2C2=CC3=C(C=C2)C=C(Cl)C=C3)C(F)(F)F)C=C1
C26H22ClF4N5O2
null
null
N-(4-{2-[1-(6-chloronaphthalen-2-yl)-3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}-3-fluorophenyl)-2-(ethylamino)-N-methylacetamide
null
null
null
InChI=1S/C23H26Cl2N2OS/c1-5-18(14-7-6-8-14)27-19-10-13(2)9-16(22(19)26-23(27)29-4)21-17(25)11-15(24)12-20(21)28-3/h9-12,14,18H,5-8H2,1-4H3
ASXMYABTHIRUCC-UHFFFAOYSA-N
CCC(C1CCC1)N1C(SC)=NC2=C(C=C(C)C=C12)C1=C(OC)C=C(Cl)C=C1Cl
C23H26Cl2N2OS
CCC(C1CCC1)N1C(SC)=NC2=C(C=C(C)C=C12)C1=C(OC)C=C(Cl)C=C1Cl
null
1-(1-cyclobutylpropyl)-4-(2,4-dichloro-6-methoxyphenyl)-6-methyl-2-(methylsulfanyl)-1H-1,3-benzodiazole
null
null
null
InChI=1S/C29H41ClFN3O6SSi/c1-19(2)26-24(15-14-22(35)16-23(17-25(36)39-7)40-42(8,9)29(3,4)5)27(20-10-12-21(31)13-11-20)33-28(32-26)34(6)41(37,38)18-30/h10-15,19,23H,16-18H2,1-9H3/b15-14+/t23-/m1/s1
ASXYIJVYIOSMMF-WOOPDLCSSA-N
COC(=O)C[C@@H](CC(=O)\C=C\C1=C(N=C(N=C1C1=CC=C(F)C=C1)N(C)[S](=O)(=O)CCl)C(C)C)O[Si](C)(C)C(C)(C)C
C29H41ClFN3O6SSi
null
null
methyl (3R,6E)-3-[(tert-butyldimethylsilyl)oxy]-7-[4-(4-fluorophenyl)-2-(N-methylchloromethanesulfonamido)-6-(propan-2-yl)pyrimidin-5-yl]-5-oxohept-6-enoate
null
null
null
InChI=1S/C42H41F3N8O7/c1-52(17-16-46-41(58)47-21-25-6-3-7-28(18-25)60-33-10-4-8-29-36(33)39(56)50-40(57)37(29)54)22-24-12-14-27(15-13-24)53-23-26-19-32(34(59-2)20-31(26)51-53)49-38(55)30-9-5-11-35(48-30)42(43,44)45/h3-11,18-20,23-24,27H,12-17,21-22H2,1-2H3,(H,49,55)(H2,46,47,58)(H,50,56,57)/t24-,27-
ASXYLKVFFKMBAB-HNKWHGCMSA-N
COC1=CC2=NN(C=C2C=C1NC(=O)C1=CC=CC(=N1)C(F)(F)F)[C@H]1CC[C@H](CN(C)CCNC(=O)NCC2=CC=CC(OC3=C4C(=O)NC(=O)C(=O)C4=CC=C3)=C2)CC1
C42H41F3N8O7
null
null
N-{6-methoxy-2-[(1r,4r)-4-{[methyl(2-{[({3-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-8-yl)oxy]phenyl}methyl)carbamoyl]amino}ethyl)amino]methyl}cyclohexyl]-2H-indazol-5-yl}-6-(trifluoromethyl)pyridine-2-carboxamide
null
null
null
InChI=1S/C58H83N15O20/c1-28(75)47(62)55(89)67-37(17-19-46(81)82)52(86)66-35(10-5-6-20-59)50(84)68-38(22-30-12-14-32(77)15-13-30)49(83)64-26-45(80)65-36(16-18-43(60)78)51(85)70-40(24-44(61)79)53(87)69-39(23-31-25-63-34-9-4-3-8-33(31)34)54(88)72-48(29(2)76)56(90)71-41(27-74)57(91)73-21-7-11-42(73)58(92)93/h3-4,8-9,12-15,...
ASXZWVJYCIVLRG-BJQFXGBTSA-N
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(O)=O
C58H83N15O20
null
null
(2S)-1-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-carboxybutanamido]hexanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-4-carbamoylbutanamido]-3-carbamoylpropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxybutanamido]-3-hydroxypropanoyl]pyrrol...
null
null
null
InChI=1S/C14H24O/c1-8-6-11-10-4-5-14(3,7-10)13(11)12(8)9(2)15/h8-13,15H,4-7H2,1-3H3
ASYBBQGQUCJIQI-UHFFFAOYSA-N
CC(O)C1C(C)CC2C3CCC(C)(C3)C12
C14H24O
null
null
1-{1,4-dimethyltricyclo[5.2.1.0²,⁶]decan-3-yl}ethan-1-ol
null
null
null
InChI=1S/C28H39ClN6O3S/c1-18(17-35-12-6-7-13-35)26(36)31-16-23(19-8-4-3-5-9-19)33-27(37)22(34-28(38)30-2)15-25-32-21-11-10-20(29)14-24(21)39-25/h10-11,14,19,22-23H,1,3-9,12-13,15-17H2,2H3,(H,31,36)(H,33,37)(H2,30,34,38)/t22-,23+/m0/s1
ASYBLLQLTXQSEP-XZOQPEGZSA-N
CNC(=O)N[C@@H](CC1=NC2=CC=C(Cl)C=C2S1)C(=O)N[C@H](CNC(=O)C(=C)CN1CCCC1)C1CCCCC1
C28H39ClN6O3S
null
null
N-[(2S)-2-[(2S)-3-(6-chloro-1,3-benzothiazol-2-yl)-2-[(methylcarbamoyl)amino]propanamido]-2-cyclohexylethyl]-2-[(pyrrolidin-1-yl)methyl]prop-2-enamide
null
null
null
InChI=1S/C57H36N4S/c1-4-16-38(17-5-1)47-35-49(52(36-48(47)39-18-6-2-7-19-39)61-50-25-13-10-22-43(50)44-23-11-14-26-51(44)61)57-59-55(40-20-8-3-9-21-40)58-56(60-57)41-30-28-37(29-31-41)42-32-33-46-45-24-12-15-27-53(45)62-54(46)34-42/h1-36H
ASYLCJBSONKXKU-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=CC(=C(C=C2C3=CC=CC=C3)N4C5=CC=CC=C5C6=CC=CC=C64)C7=NC(=NC(=N7)C8=CC=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2S1)C1=CC=CC=C1
C57H36N4S
C1=CC=C(C=C1)C2=CC(=C(C=C2C3=CC=CC=C3)N4C5=CC=CC=C5C6=CC=CC=C64)C7=NC(=NC(=N7)C8=CC=C(C=C8)C9=CC1=C(C=C9)C2=CC=CC=C2S1)C1=CC=CC=C1
9-[2-[4-(4-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-4,5-diphenylphenyl]carbazole
9-{2-phenyl-5-[4-phenyl-6-(4-{8-thiatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-5-yl}phenyl)-1,3,5-triazin-2-yl]-[1,1'-biphenyl]-4-yl}-9H-carbazole
null
null
null
InChI=1S/C16H15F5N6O3S/c1-3-31(29,30)13-11(25-10-5-4-6-24-27(10)13)9-7-22-14(26(2)12(9)28)23-8-15(17,18)16(19,20)21/h4-7H,3,8H2,1-2H3,(H,22,23)
ASYLXGXGMBRCPM-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC=NN12)C1=CN=C(NCC(F)(F)C(F)(F)F)N(C)C1=O
C16H15F5N6O3S
null
null
5-[3-(ethanesulfonyl)imidazo[1,2-b]pyridazin-2-yl]-3-methyl-2-[(2,2,3,3,3-pentafluoropropyl)amino]-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C21H14BrF2N3O3/c22-15-5-1-3-12(7-15)20-26(11-18(28)27(20)30)21(29)19-16(23)8-14(9-17(19)24)13-4-2-6-25-10-13/h1-10,20,30H,11H2
ASYOHVDXEIXJOB-UHFFFAOYSA-N
ON1C(N(CC1=O)C(=O)C1=C(F)C=C(C=C1F)C1=CN=CC=C1)C1=CC(Br)=CC=C1
C21H14BrF2N3O3
C1C(=O)N(C(N1C(=O)C2=C(C=C(C=C2F)C3=CN=CC=C3)F)C4=CC(=CC=C4)Br)O
2-(3-bromophenyl)-1-(2,6-difluoro-4-pyridin-3-ylbenzoyl)-3-hydroxyimidazolidin-4-one
2-(3-bromophenyl)-1-[2,6-difluoro-4-(pyridin-3-yl)benzoyl]-3-hydroxyimidazolidin-4-one
null
null
null
InChI=1S/C27H39N7O2/c1-21(35)28-12-13-29-24-18-25(32-27(31-24)23-10-6-3-7-11-23)30-26(36)20-34-16-14-33(15-17-34)19-22-8-4-2-5-9-22/h3,6-7,10-11,18,22H,2,4-5,8-9,12-17,19-20H2,1H3,(H,28,35)(H2,29,30,31,32,36)
ASYQXSYBGKLLBR-UHFFFAOYSA-N
CC(=O)NCCNC1=CC(NC(=O)CN2CCN(CC3CCCCC3)CC2)=NC(=N1)C1=CC=CC=C1
C27H39N7O2
CC(=O)NCCNC1=CC(NC(=O)CN2CCN(CC3CCCCC3)CC2)=NC(=N1)C1=CC=CC=C1
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamide
N-{2-[(6-{2-[4-(cyclohexylmethyl)piperazin-1-yl]acetamido}-2-phenylpyrimidin-4-yl)amino]ethyl}acetamide
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null
InChI=1S/C13H9Cl2NO4/c1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19/h2-3,5H,4H2,1H3,(H,18,19)
ASYUWHACVBGPGW-UHFFFAOYSA-N
CC1COC2=C3N1C=C(C(O)=O)C(=O)C3=CC(Cl)=C2Cl
C13H9Cl2NO4
null
null
6,7-dichloro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.0⁵,¹³]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
null
null
null
InChI=1S/C15H15N/c1-11-5-4-7-12(9-11)15-10-13-6-2-3-8-14(13)16-15/h2-9,15-16H,10H2,1H3/t15-/m1/s1
ASZACFYCFSZAHG-OAHLLOKOSA-N
CC1=CC=CC(=C1)[C@H]1CC2=CC=CC=C2N1
C15H15N
null
null
(2R)-2-(3-methylphenyl)-2,3-dihydro-1H-indole
null
null
null
InChI=1S/C101H166N27O40P/c1-13-53(12)83(96(158)111-45-72(133)112-55(25-29-78(140)141)87(149)119-58(101(163)164)19-14-15-31-102)124-76(137)41-106-71(132)40-107-85(147)59(35-48(2)3)120-91(153)61(37-50(6)7)114-73(134)42-108-84(146)54(24-28-77(138)139)116-90(152)60(36-49(4)5)113-74(135)44-110-93(155)66-20-16-33-127(66)100(...
ASZCTCCLPFMFQB-VVSQBFMVSA-N
CC[C@H](C)[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CO[P](O)(O)=O)NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=...
C101H166N27O40P
null
null
(2S)-6-amino-2-[(2S)-2-{2-[(2S,3S)-2-(2-{2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-methylbutanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-3-meth...
null
null
null
InChI=1S/C22H20ClFN4S/c1-15-10-17(15)4-2-16-3-6-19(20(23)11-16)21(13-28-9-8-25-14-28)27-26-12-18-5-7-22(24)29-18/h3,5-9,11,14-15,17,26H,10,12-13H2,1H3
ASZJABSDFVSZQA-UHFFFAOYSA-N
CC1CC1C#CC1=CC(Cl)=C(C=C1)C(CN1C=CN=C1)=NNCC1=CC=C(F)S1
C22H20ClFN4S
null
null
1-(2-{2-chloro-4-[2-(2-methylcyclopropyl)ethynyl]phenyl}-2-{2-[(5-fluorothiophen-2-yl)methyl]hydrazin-1-ylidene}ethyl)-1H-imidazole
null
null
null
InChI=1S/C26H22F6N4O4S2/c1-4-42(38,39)23-20(36(15(2)3)22(37)16-10-12-18(13-11-16)41-26(30,31)32)33-24-34-21(40-17-8-6-5-7-9-17)19(14-35(23)24)25(27,28)29/h5-15H,4H2,1-3H3
ASZKACPOWKLBRC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(OC3=CC=CC=C3)C(=CN12)C(F)(F)F)N(C(C)C)C(=O)C1=CC=C(SC(F)(F)F)C=C1
C26H22F6N4O4S2
null
null
N-[3-(ethanesulfonyl)-7-phenoxy-6-(trifluoromethyl)imidazo[1,2-a]pyrimidin-2-yl]-N-(propan-2-yl)-4-[(trifluoromethyl)sulfanyl]benzamide
null
null
null
InChI=1S/C20H25F2N3OS/c1-3-4-9-24-10-6-11-25(13-12-24)20(26)18-14(2)23-19(27-18)17-15(21)7-5-8-16(17)22/h5,7-8H,3-4,6,9-13H2,1-2H3
ASZKGGZLZTZNNX-UHFFFAOYSA-N
CCCCN1CCCN(CC1)C(=O)C1=C(C)N=C(S1)C1=C(F)C=CC=C1F
C20H25F2N3OS
CCCCN1CCCN(CC1)C(=O)C2=C(N=C(S2)C3=C(C=CC=C3F)F)C
(4-butyl-1,4-diazepan-1-yl)-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
1-butyl-4-[2-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-1,4-diazepane
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{"wo":1,"us":1}
null