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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/C26H26N2O2/c1-4-18-11-20(19-8-6-5-7-9-19)10-16(2)24(18)25-23(29)12-22(26(25)30)17(3)21-13-27-15-28-14-21/h5-11,13-15,17,22,25H,4,12H2,1-3H3
AWLBDPPLNXLQEI-UHFFFAOYSA-N
CCC1=C(C2C(=O)CC(C(C)C3=CN=CN=C3)C2=O)C(C)=CC(=C1)C1=CC=CC=C1
C26H26N2O2
null
null
2-{3-ethyl-5-methyl-[1,1'-biphenyl]-4-yl}-4-[1-(pyrimidin-5-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C24H22F9N3O9/c1-6-13(37)35(20(39)15-18(42-14(38)7-2)19(41-5)34-36(10(3)4)21(15)40)16-11(43-22(25,26)27)8-9-12(44-23(28,29)30)17(16)45-24(31,32)33/h8-10H,6-7H2,1-5H3
AWLHLNHXUPYYTL-UHFFFAOYSA-N
CCC(=O)OC1=C(C(=O)N(C(=O)CC)C2=C(OC(F)(F)F)C(OC(F)(F)F)=CC=C2OC(F)(F)F)C(=O)N(N=C1OC)C(C)C
C24H22F9N3O9
null
null
3-methoxy-6-oxo-1-(propan-2-yl)-5-({N-[2,3,6-tris(trifluoromethoxy)phenyl]propanamido}carbonyl)-1,6-dihydropyridazin-4-yl propanoate
null
null
null
InChI=1S/C29H27FN2O5/c1-35-27-15-19(12-14-28(33)36-2)11-13-26(27)37-18-21(32-29(34)23-8-3-5-9-24(23)30)16-20-17-31-25-10-6-4-7-22(20)25/h3-15,17,21,31H,16,18H2,1-2H3,(H,32,34)/b14-12+/t21-/m0/s1
AWLSPFLEZRGDQX-OSJHKOOESA-N
COC(=O)\C=C\C1=CC(OC)=C(OC[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=C(F)C=CC=C2)C=C1
C29H27FN2O5
null
null
methyl (2E)-3-{4-[(2S)-2-[(2-fluorophenyl)formamido]-3-(1H-indol-3-yl)propoxy]-3-methoxyphenyl}prop-2-enoate
null
null
null
InChI=1S/C29H31N5O4/c1-36-25-18-23-24(19-26(25)37-2)31-29(32-27(23)30)34-15-13-33(14-16-34)28(35)21-8-10-22(11-9-21)38-17-12-20-6-4-3-5-7-20/h3-11,18-19H,12-17H2,1-2H3,(H2,30,31,32)
AWLUDUVDPSNAHO-UHFFFAOYSA-N
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)OCCC5=CC=CC=C5)N)OC
C29H31N5O4
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=C(C=C4)OCCC5=CC=CC=C5)N)OC
[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-[4-(2-phenylethoxy)phenyl]methanone
6,7-dimethoxy-2-{4-[4-(2-phenylethoxy)benzoyl]piperazin-1-yl}quinazolin-4-amine
{"alternativeParents":["CHEMONTID:0002314","CHEMONTID:0000178","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0000128","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000245...
{"ca":1,"us":1}
null
InChI=1S/C20H8S4/c1-5-13-19-14(22-21-13)7-3-11-12-4-8-16-20-15(23-24-16)6-2-10(18(12)20)9(1)17(11)19/h1-8H
AWLUFOAOPUFUGZ-UHFFFAOYSA-N
C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)SS7)SS2
C20H8S4
C1=CC2=C3C(=CC=C4C3=C1C5=C6C4=CC=C7C6=C(C=C5)SS7)SS2
6,7,16,17-tetrathiaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(21),2,4,8,10,12,14,18(22),19,23-decaene
6,7,16,17-tetrathiaheptacyclo[13.5.2.2²,⁵.0³,¹¹.0⁴,⁸.0¹²,²¹.0¹⁸,²²]tetracosa-1(21),2,4,8,10,12,14,18(22),19,23-decaene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000018","CHEMONTID:0004144","CHEMONTID:0003624","CHEMONTID:0004150"],"substituents":["Phenanthrene","Anthracene","Heteroaromatic compound","Dithiole","1,2-dithiole","Organoheterocyclic compound","Hydrocarbon derivative","Aromatic heteropolycyclic compound"],"sup...
null
null
InChI=1S/C30H32F3N4O5.HI/c1-21(24-16-11-12-18-26(24)30(31,32)33)34-42-19-22-13-9-10-17-25(22)27(35-40-5)28(38)36(2)29(39)41-20-37(3,4)23-14-7-6-8-15-23;/h6-18H,19-20H2,1-5H3;1H/q+1;/p-1/b34-21+,35-27+;
AWLVIFBINKNWQJ-MTHMAODWSA-M
[I-].CO\N=C(\C(=O)N(C)C(=O)OC[N+](C)(C)C1=CC=CC=C1)C1=C(CO\N=C(/C)C2=C(C=CC=C2)C(F)(F)F)C=CC=C1
C30H32F3IN4O5
null
null
N-[({[(2E)-2-(methoxyimino)-N-methyl-2-[2-({[(E)-{1-[2-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetamido]carbonyl}oxy)methyl]-N,N-dimethylanilinium iodide
null
null
null
InChI=1S/C29H28O8/c1-19-16-24(36-28(30)20-2-6-22(7-3-20)32-14-12-25-17-34-25)10-11-27(19)37-29(31)21-4-8-23(9-5-21)33-15-13-26-18-35-26/h2-11,16,25-26H,12-15,17-18H2,1H3
AWLVVNZVDKNZKU-UHFFFAOYSA-N
CC1=C(OC(=O)C2=CC=C(OCCC3CO3)C=C2)C=CC(OC(=O)C2=CC=C(OCCC3CO3)C=C2)=C1
C29H28O8
CC1=C(C=CC(=C1)OC(=O)C2=CC=C(C=C2)OCCC3CO3)OC(=O)C4=CC=C(C=C4)OCCC5CO5
[3-methyl-4-[4-[2-(oxiran-2-yl)ethoxy]benzoyl]oxyphenyl] 4-[2-(oxiran-2-yl)ethoxy]benzoate
2-methyl-4-{4-[2-(oxiran-2-yl)ethoxy]benzoyloxy}phenyl 4-[2-(oxiran-2-yl)ethoxy]benzoate
{"alternativeParents":["CHEMONTID:0002319","CHEMONTID:0001350","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0000159","CHEMONTID:0001167","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001645","...
null
null
InChI=1S/C29H37N5O4/c1-19-25-10-12-34(15-22(25)7-8-26(19)37-17-27-20(2)32-18-38-27)16-24(35)14-31-29(36)21-9-11-30-28(13-21)33-23-5-3-4-6-23/h7-9,11,13,18,23-24,35H,3-6,10,12,14-17H2,1-2H3,(H,30,33)(H,31,36)/t24-/m0/s1
AWLXUKCFFMBNAT-DEOSSOPVSA-N
CC1=C(C=CC2=C1CCN(C2)C[C@H](CNC(=O)C3=CC(=NC=C3)NC4CCCC4)O)OCC5=C(N=CO5)C
C29H37N5O4
CC1=C(C=CC2=C1CCN(C2)CC(CNC(=O)C3=CC(=NC=C3)NC4CCCC4)O)OCC5=C(N=CO5)C
2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-[5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
2-(cyclopentylamino)-N-[(2S)-2-hydroxy-3-{5-methyl-6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-1,2,3,4-tetrahydroisoquinolin-2-yl}propyl]pyridine-4-carboxamide
null
null
null
InChI=1S/C24H32N2O3/c1-16-22(25-21-10-6-5-9-20(21)23(16)27)15-29-19-13-11-18(12-14-19)26(2)24(28)17-7-3-4-8-17/h5-6,9-10,17-19H,3-4,7-8,11-15H2,1-2H3,(H,25,27)/t18-,19-
AWLYWFTWZYBFCO-WGSAOQKQSA-N
CN([C@H]1CC[C@@H](CC1)OCC1=C(C)C(=O)C2=CC=CC=C2N1)C(=O)C1CCCC1
C24H32N2O3
null
null
N-methyl-N-[(1r,4r)-4-[(3-methyl-4-oxo-1,4-dihydroquinolin-2-yl)methoxy]cyclohexyl]cyclopentanecarboxamide
null
{"ep":1,"us":2}
null
InChI=1S/C27H25ClF3N5O3/c1-3-7-24(32-39-16-18-8-4-10-20(14-18)27(29,30)31)19-9-5-11-21(15-19)38-17-22-23(28)12-6-13-25(22)36-26(37)35(2)33-34-36/h4-6,8-15H,3,7,16-17H2,1-2H3
AWLYWYKLLZDMIE-UHFFFAOYSA-N
CCCC(=NOCC1=CC(=CC=C1)C(F)(F)F)C1=CC=CC(OCC2=C(C=CC=C2Cl)N2N=NN(C)C2=O)=C1
C27H25ClF3N5O3
null
null
1-[3-chloro-2-({3-[1-({[3-(trifluoromethyl)phenyl]methoxy}imino)butyl]phenoxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C71H110N20O27/c1-8-33(4)56(89-52(101)25-73)70(117)88-46(28-92)61(108)76-26-53(102)80-44(23-50(74)99)64(111)86-47(29-93)66(113)79-35(6)59(106)85-48(30-94)68(115)91-57(36(7)96)71(118)84-43(22-38-14-18-40(98)19-15-38)63(110)83-42(21-37-12-16-39(97)17-13-37)62(109)78-34(5)58(105)82-45(24-51(75)100)65(112)87-49(31-...
AWMAOVITFHTYJI-WASVMYJFSA-N
CC[C@H](C)[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=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(N)=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
C71H110N20O27
null
null
2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-(2-aminoacetamido)-3-methylpentanamido]-3-hydroxypropanamido]acetamido}-3-carbamoylpropanamido]-3-hydroxypropanamido]propanamido]-3-hydroxypropanamido]-3-hydroxybutanamido]-3-(4-hydroxyphen...
null
null
null
InChI=1S/C20H27NO/c1-14-10-11-21-20-16-8-9-18(19(14)20)15(12-16)6-4-2-3-5-7-17-13-22-17/h8-11,15-18H,2-7,12-13H2,1H3/t15-,16-,17?,18+/m0/s1
AWMDQMCBFZEMKK-UKSPMXFCSA-N
[H][C@@]12C[C@H](CCCCCCC3CO3)[C@@]([H])(C=C1)C1=C(C)C=CN=C21
C20H27NO
null
null
(1R,8S,12S)-6-methyl-12-[6-(oxiran-2-yl)hexyl]-3-azatricyclo[6.2.2.0²,⁷]dodeca-2,4,6,9-tetraene
null
null
null
InChI=1S/C16H14ClN3O4S/c17-13-8-6-12(7-9-13)16-5-2-10-19(18-16)25(23,24)15-4-1-3-14(11-15)20(21)22/h1,3-4,6-9,11H,2,5,10H2
AWMIEAXYQDZXLJ-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=NN(CCC1)[S](=O)(=O)C1=CC(=CC=C1)[N](=O)=O
C16H14ClN3O4S
null
null
3-(4-chlorophenyl)-1-(3-nitrobenzenesulfonyl)-1,4,5,6-tetrahydropyridazine
null
null
null
InChI=1S/C75H119N21O24/c1-9-39(7)61(80)73(117)95-51(30-56(79)100)64(108)83-34-58(102)86-53(35-97)72(116)87-44(19-22-54(77)98)66(110)90-47(26-37(3)4)63(107)82-33-57(101)85-43(21-24-59(103)104)65(109)94-52(31-60(105)106)70(114)92-49(28-41-16-12-11-13-17-41)71(115)96-62(40(8)10-2)74(118)88-45(20-23-55(78)99)67(111)91-48(2...
AWMIESKBIBMJFC-VOAWEDCKSA-N
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCCCN)C(O)=O
C75H119N21O24
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S,3S)-2-amino-3-methylpentanamido]-3-carbamoylpropanamido]acetamido}-3-hydroxypropanamido]-4-carbamoylbutanamido]-4-methylpentanamido]acetamido}-4-carboxybutanamido]-3-carboxypropanamido]-3-phenylpropanami...
null
null
null
InChI=1S/C21H20FN3O5/c1-29-16-6-4-14(5-7-16)17(9-20(26)30-12-13-2-3-13)19(10-23)18-8-15(25(27)28)11-24-21(18)22/h4-8,11,13,17,19H,2-3,9,12H2,1H3/t17-,19+/m1/s1
AWMKPPDSKXTOAH-ZSFWTHPBSA-N
COC1=CC=C(C=C1)[C@@H](CC(=O)OCC1CC1)[C@H](C#N)C1=C(F)N=CC(=C1)[N](=O)=O
C21H20FN3O5
null
null
cyclopropylmethyl (3S,4S)-4-cyano-4-(2-fluoro-5-nitropyridin-3-yl)-3-(4-methoxyphenyl)butanoate
null
null
null
InChI=1S/C25H27N3O4S/c1-17(29)27-13-10-19-14-21(5-7-24(19)27)33(30,31)28-16-23(18-8-11-26(2)12-9-18)22-15-20(32-3)4-6-25(22)28/h4-8,14-16H,9-13H2,1-3H3
AWMLWLAGCOFLIQ-UHFFFAOYSA-N
CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N3C=C(C4=C3C=CC(=C4)OC)C5=CCN(CC5)C
C25H27N3O4S
CC(=O)N1CCC2=C1C=CC(=C2)S(=O)(=O)N3C=C(C4=C3C=CC(=C4)OC)C5=CCN(CC5)C
1-[5-[5-methoxy-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
1-(5-{[5-methoxy-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-1-yl]sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000138","CHEMONTID:0000128","CHEMONTID:0002257","CHEMONTID:0002224","CHEMONTID:0001664","CHEMONTID:0001157","CHEMONTID:0000270","CHEMONTID:0004144","CHEMONTID:0003922","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"us":3}
null
InChI=1S/C19H25BrN4O2S/c1-5-27-17-21-12-22-24(17)11-19(25,18(2,3)4)16-10-15(26-23-16)13-6-8-14(20)9-7-13/h6-9,12,15,25H,5,10-11H2,1-4H3
AWMOKXJJNRZEBI-UHFFFAOYSA-N
CCSC1=NC=NN1CC(O)(C1=NOC(C1)C1=CC=C(Br)C=C1)C(C)(C)C
C19H25BrN4O2S
null
null
2-[5-(4-bromophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1-[5-(ethylsulfanyl)-1H-1,2,4-triazol-1-yl]-3,3-dimethylbutan-2-ol
null
null
null
InChI=1S/C17H19NO/c1-19-16-11-5-7-14(13-16)8-6-12-17(18)15-9-3-2-4-10-15/h2-11,13,17H,12,18H2,1H3/b8-6+/t17-/m0/s1
AWMONQGXIVNMQL-JKNJVXJCSA-N
COC1=CC=CC(\C=C\C[C@H](N)C2=CC=CC=C2)=C1
C17H19NO
COC1=CC=CC(=C1)C=CCC(C2=CC=CC=C2)N
(E,1S)-4-(3-methoxyphenyl)-1-phenylbut-3-en-1-amine
(1S,3E)-4-(3-methoxyphenyl)-1-phenylbut-3-en-1-amine
null
null
null
InChI=1S/C18H34O/c1-6-8-10-11-12-16-17(4,13-9-7-2)18(16,5)14-15(3)19/h6,15-16,19H,1,7-14H2,2-5H3/t15-,16+,17+,18+/m1/s1
AWMPQZLRVOXJDV-OWSLCNJRSA-N
CCCC[C@@]1(C)[C@H](CCCCC=C)[C@]1(C)C[C@@H](C)O
C18H34O
null
null
(2R)-1-[(1S,2S,3S)-2-butyl-3-(hex-5-en-1-yl)-1,2-dimethylcyclopropyl]propan-2-ol
null
null
null
InChI=1S/C18H13F3/c1-2-11-3-6-14-12(9-11)4-7-15(18(14)21)13-5-8-16(19)17(20)10-13/h3-10H,2H2,1H3
AWMQOPAHYYXCAP-UHFFFAOYSA-N
CCC1=CC2=C(C=C1)C(F)=C(C=C2)C1=CC(F)=C(F)C=C1
C18H13F3
CCC1=CC2=C(C=C1)C(=C(C=C2)C3=CC(=C(C=C3)F)F)F
2-(3,4-difluorophenyl)-6-ethyl-1-fluoronaphthalene
2-(3,4-difluorophenyl)-6-ethyl-1-fluoronaphthalene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001517","CHEMONTID:0004522","CHEMONTID:0004150"],"substituents":["Phenylnaphthalene","Halobenzene","Fluorobenzene","Monocyclic benzene moiety","Aryl halide","Aryl fluoride","Hydrofluorocarbon","Hydrocarbon derivative","Org...
{"jp":1,"cn":1,"ep":4,"us":3}
null
InChI=1S/C16H11F6N7O3S/c1-2-33(31,32)14-12(24-9-5-8(16(20,21)22)23-7-29(9)14)28-4-3-27-10(6-15(17,18)19)25-26-11(27)13(28)30/h3-5,7H,2,6H2,1H3
AWMQXFSAQKLKMN-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C(F)(F)F)N1C=CN2C(CC(F)(F)F)=NN=C2C1=O
C16H11F6N7O3S
null
null
7-[3-(ethanesulfonyl)-7-(trifluoromethyl)imidazo[1,2-c]pyrimidin-2-yl]-3-(2,2,2-trifluoroethyl)-7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-8-one
null
null
null
InChI=1S/C16H15Cl3N2/c1-3-10(2)8-9-12-14(16(19)21-20-15(12)18)11-6-4-5-7-13(11)17/h4-7H,2-3,8-9H2,1H3
AWMUDMUSMOXFGT-UHFFFAOYSA-N
CCC(=C)CCC1=C(Cl)N=NC(Cl)=C1C1=C(Cl)C=CC=C1
C16H15Cl3N2
null
null
3,6-dichloro-4-(2-chlorophenyl)-5-(3-methylidenepentyl)pyridazine
null
null
null
InChI=1S/C17H18BrClO4/c1-3-22-10-16(17(20)21-2)23-15-9-12(6-7-14(15)19)13(18)8-11-4-5-11/h6-11H,3-5H2,1-2H3/b13-8-,16-10-
AWMVDMKFRTZRFW-NQNIFKOFSA-N
CCO\C=C(/OC1=CC(=CC=C1Cl)C(\Br)=C\C1CC1)C(=O)OC
C17H18BrClO4
null
null
methyl (2Z)-2-{5-[(Z)-1-bromo-2-cyclopropylethenyl]-2-chlorophenoxy}-3-ethoxyprop-2-enoate
null
null
null
InChI=1S/C40H61N5O7/c1-5-51-38(49)31(21-27-15-9-6-10-16-27)35(46)32(22-28-17-11-7-12-18-28)43-37(48)34(24-30-25-41-26-42-30)44-36(47)33(23-29-19-13-8-14-20-29)45-39(50)52-40(2,3)4/h8,13-14,19-20,25-28,31-35,46H,5-7,9-12,15-18,21-24H2,1-4H3,(H,41,42)(H,43,48)(H,44,47)(H,45,50)/t31?,32?,33-,34-,35?/m0/s1
AWMWAAVZMONPIS-WEGZLFGBSA-N
CCOC(=O)C(CC1CCCCC1)C(O)C(CC1CCCCC1)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C
C40H61N5O7
CCOC(=O)C(CC1CCCCC1)C(O)C(CC1CCCCC1)NC(=O)C(CC1=CN=CN1)NC(=O)C(CC1=CC=CC=C1)NC(=O)OC(C)(C)C
null
ethyl 4-[(2S)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-3-(1H-imidazol-5-yl)propanamido]-5-cyclohexyl-2-(cyclohexylmethyl)-3-hydroxypentanoate
null
null
null
InChI=1S/C24H24ClN5O5/c1-13-15(20-27-9-10-35-20)11-16-19(28-13)29(12-18(34-4)14-7-5-6-8-17(14)25)23(33)30(21(16)31)24(2,3)22(26)32/h5-11,18H,12H2,1-4H3,(H2,26,32)
AWMXCEWGBIMHEQ-UHFFFAOYSA-N
COC(CN1C(=O)N(C(=O)C2=CC(C3=NC=CO3)=C(C)N=C12)C(C)(C)C(N)=O)C1=C(Cl)C=CC=C1
C24H24ClN5O5
null
null
2-{1-[2-(2-chlorophenyl)-2-methoxyethyl]-7-methyl-6-(1,3-oxazol-2-yl)-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-3-yl}-2-methylpropanamide
null
null
null
InChI=1S/C18H10Cl4N4O4S/c19-8-5-10(20)16(11(21)6-8)30-7-13-23-24-18(31-13)25-15(14(22)17(25)27)9-3-1-2-4-12(9)26(28)29/h1-6,14-15H,7H2
AWMYFYKWJKVDND-UHFFFAOYSA-N
C1=CC=C(C(=C1)C2C(C(=O)N2C3=NN=C(S3)COC4=C(C=C(C=C4Cl)Cl)Cl)Cl)[N+](=O)[O-]
C18H10Cl4N4O4S
C1=CC=C(C(=C1)C2C(C(=O)N2C3=NN=C(S3)COC4=C(C=C(C=C4Cl)Cl)Cl)Cl)[N+](=O)[O-]
3-chloro-4-(2-nitrophenyl)-1-[5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]azetidin-2-one
3-chloro-4-(2-nitrophenyl)-1-{5-[(2,4,6-trichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl}azetidin-2-one
{"alternativeParents":["CHEMONTID:0002200","CHEMONTID:0000036","CHEMONTID:0004612","CHEMONTID:0002341","CHEMONTID:0004742","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0001030","CHEMONTID:0001664","CHEMONTID:0000093","CHEMONTID:0004144","CHEMONTID:0001508","CHEMONTID:0004139","CHEMONTID:0003633","CHEMONTID:000151...
null
null
InChI=1S/C15H22N4O3S/c1-6-10-8-11(20)18(13(10)22-12(21)7-2)14-16-15(23-5)19(17-14)9(3)4/h8-9,13H,6-7H2,1-5H3
AWNBUPFZKLIVOZ-UHFFFAOYSA-N
CCC(=O)OC1N(C(=O)C=C1CC)C1=NN(C(C)C)C(SC)=N1
C15H22N4O3S
null
null
3-ethyl-1-[5-(methylsulfanyl)-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]-5-oxo-2,5-dihydro-1H-pyrrol-2-yl propanoate
null
null
null
InChI=1S/C43H58N4O11/c1-25-20-30-38(46-19-10-8-7-9-18-45-37(51)17-15-29-14-16-32(48)33(49)23-29)34(50)24-31(40(30)53)47-42(54)26(2)12-11-13-35(56-5)41(58-43(44)55)28(4)22-27(3)39(52)36(21-25)57-6/h11-17,22-25,27,35-36,39,41,46,48-49,52H,7-10,18-21H2,1-6H3,(H2,44,55)(H,45,51)(H,47,54)/b13-11-,17-15+,26-12+,28-22+/t25-,2...
AWNCUCABBAOROM-ILTAIGTHSA-N
CO[C@H]1C[C@H](C)CC2=C(NCCCCCCNC(=O)\C=C\C3=CC(O)=C(O)C=C3)C(=O)C=C(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)C2=O
C43H58N4O11
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCCCCCNC(=O)/C=C/c3ccc(O)c(O)c3)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
[(3R,5S,6R,7S,8E,10S,11S,12Z,14E)-21-[6-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]hexylamino]-6-hydroxy-5,11-dimethoxy-3,7,9,15-tetramethyl-16,20,22-trioxo-17-azabicyclo[16.3.1]docosa-1(21),8,12,14,18-pentaen-10-yl] carbamate
(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-({6-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enamido]hexyl}amino)-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
{"alternativeParents":["CHEMONTID:0001391","CHEMONTID:0002810","CHEMONTID:0000037","CHEMONTID:0000135","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0003890","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0001661","CHEMONTID:0000160","CHEMONTID:0003487","CHEMONTID:0004139","CHEMONTID:0000470","CHEMONTID:000116...
null
null
InChI=1S/C21H17FN2O4/c1-26-16-11-23-20(24-12-16)28-17-9-5-8-15-13-27-19(25)21(22,18(15)17)10-14-6-3-2-4-7-14/h2-9,11-12H,10,13H2,1H3
AWNCUEFYGKMTRC-UHFFFAOYSA-N
COC1=CN=C(OC2=C3C(COC(=O)C3(F)CC3=CC=CC=C3)=CC=C2)N=C1
C21H17FN2O4
null
null
4-benzyl-4-fluoro-5-[(5-methoxypyrimidin-2-yl)oxy]-3,4-dihydro-1H-2-benzopyran-3-one
null
null
null
InChI=1S/C20H18Cl2FN3O4S/c1-2-31-7-6-30-18(27)9-14(13-4-3-5-17(21)19(13)22)16(10-24)15-8-12(26(28)29)11-25-20(15)23/h3-5,8,11,14,16H,2,6-7,9H2,1H3/t14-,16-/m1/s1
AWNJIARHOXQCGW-GDBMZVCRSA-N
CCSCCOC(=O)C[C@@H]([C@@H](C#N)C1=C(F)N=CC(=C1)[N](=O)=O)C1=C(Cl)C(Cl)=CC=C1
C20H18Cl2FN3O4S
null
null
2-(ethylsulfanyl)ethyl (3S,4R)-4-cyano-3-(2,3-dichlorophenyl)-4-(2-fluoro-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C30H47N5O7S/c1-17(2)15-22(32-26(37)21(31)12-14-43-5)29(40)35-13-6-7-24(35)27(38)34-25(18(3)4)28(39)33-23(30(41)42)16-19-8-10-20(36)11-9-19/h8-11,17-18,21-25,36H,6-7,12-16,31H2,1-5H3,(H,32,37)(H,33,39)(H,34,38)(H,41,42)/t21-,22-,23-,24-,25-/m0/s1
AWNLHTBGKDKIQF-KEOOTSPTSA-N
CSCC[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O
C30H47N5O7S
null
null
(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-(4-hydroxyphenyl)propanoic acid
null
null
null
InChI=1S/C16H19F2N5/c1-8-3-4-10-6-12(18)9(2)5-11(10)14(8)22-16-21-13(7-17)20-15(19)23-16/h5-6,8,14H,3-4,7H2,1-2H3,(H3,19,20,21,22,23)/t8-,14+/m0/s1
AWNPLBWGUIQMNX-RMLUDKJBSA-N
C[C@H]1CCC2=CC(F)=C(C)C=C2[C@@H]1NC1=NC(N)=NC(CF)=N1
C16H19F2N5
CC1CCC2=CC(F)=C(C)C=C2C1NC1=NC(N)=NC(CF)=N1
null
N2-[(1R,2S)-6-fluoro-2,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-6-(fluoromethyl)-1,3,5-triazine-2,4-diamine
null
null
null
InChI=1S/C35H35ClN4O3/c1-5-38(6-2)25-14-16-29-32(20-25)43-33-21-26(39(7-3)8-4)15-17-30(33)35(29)28-12-10-9-11-27(28)34(42)40(35)37-22-23-19-24(36)13-18-31(23)41/h9-22,41H,5-8H2,1-4H3/b37-22+
AWNRPABPXYCGTG-SEBMTOOBSA-N
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3/N=C/C6=C(C=CC(=C6)Cl)O
C35H35ClN4O3
CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3N=CC6=C(C=CC(=C6)Cl)O
2-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
2-[(E)-[(5-chloro-2-hydroxyphenyl)methylidene]amino]-3',6'-bis(diethylamino)-2,3-dihydrospiro[isoindole-1,9'-xanthen]-3-one
null
null
null
InChI=1S/C13H19NS/c1-8-5-6-9(2)12-11(8)10(14)7-13(3,4)15-12/h5-6,10H,7,14H2,1-4H3
AWNZBIKVCJMIFC-UHFFFAOYSA-N
CC1=C2SC(C)(C)CC(N)C2=C(C)C=C1
C13H19NS
null
null
2,2,5,8-tetramethyl-3,4-dihydro-2H-1-benzothiopyran-4-amine
null
null
null
InChI=1S/C18H13BrF4N2O2/c19-11-9-24-16(25-10-11)27-14-5-3-4-12-13(26)8-17(20,15(12)14)6-1-2-7-18(21,22)23/h2-5,7,9-10H,1,6,8H2
AWNZFHLDVPQCDE-UHFFFAOYSA-N
FC(F)(F)C=CCCC1(F)CC(=O)C2=CC=CC(OC3=NC=C(Br)C=N3)=C12
C18H13BrF4N2O2
null
null
4-[(5-bromopyrimidin-2-yl)oxy]-3-fluoro-3-(5,5,5-trifluoropent-3-en-1-yl)-2,3-dihydro-1H-inden-1-one
null
null
null
InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)/t14-/m1/s1
AWOGXJOBNAWQSF-CQSZACIVSA-N
CC(C)NC[C@@H](O)COC1=C(C=C(NC(C)=O)C=C1)C(C)=O
C16H24N2O4
CC(C)NCC(O)COC1=C(C=C(NC(C)=O)C=C1)C(C)=O
N-[3-acetyl-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
N-{3-acetyl-4-[(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy]phenyl}acetamide
null
null
null
InChI=1S/C13H15ClF5N3O2S2/c1-22(2)10(25)11(14,8-9-4-3-6-20-21-9)26(23,24)7-5-12(15,16)13(17,18)19/h3-4,6H,5,7-8H2,1-2H3
AWOJWOQROFAXHO-UHFFFAOYSA-N
CN(C)C(=S)C(Cl)(CC1=CC=CN=N1)[S](=O)(=O)CCC(F)(F)C(F)(F)F
C13H15ClF5N3O2S2
null
null
2-chloro-N,N-dimethyl-2-(3,3,4,4,4-pentafluorobutanesulfonyl)-3-(pyridazin-3-yl)propanethioamide
null
null
null
InChI=1S/C15H23N3O/c1-15(2,3)14(19)13(18-11-16-10-17-18)9-12-7-5-4-6-8-12/h9-11,13H,4-8H2,1-3H3
AWOMFGYFZXQTTO-UHFFFAOYSA-N
CC(C)(C)C(=O)C(C=C1CCCCC1)N1C=NC=N1
C15H23N3O
CC(C)(C)C(=O)C(C=C1CCCCC1)N2C=NC=N2
1-cyclohexylidene-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
1-cyclohexylidene-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-one
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004144","CHEMONTID:0000118","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Heteroaromatic compound","1,2,4-triazole","Ketone","Azacycle","Organic nitrogen compound","Organic oxygen compound","Organic oxide","Hyd...
{"ca":1,"us":1}
null
InChI=1S/C25H15N2OPS/c26-16-20-15-22-21-13-7-8-14-24(21)30(28)25(22)23(17-27)29(20,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-15H
AWOMWYCRCNPFQV-UHFFFAOYSA-N
O=[S]1C2=CC=CC=C2C2=CC(C#N)=[P](C3=CC=CC=C3)(C3=CC=CC=C3)C(C#N)=C12
C25H15N2OPS
null
null
8-oxo-5,5-diphenyl-8λ⁴-thia-5λ⁵-phosphatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaene-4,6-dicarbonitrile
null
null
null
InChI=1S/C12H8ClNO3/c13-11(15)14-12(16)17-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,14,15,16)
AWOPZQKKIJOPKY-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=CC=C2OC(=O)NC(=O)Cl
C12H8ClNO3
C1=CC=C2C(=C1)C=CC=C2OC(=O)NC(=O)Cl
naphthalen-1-yl N-carbonochloridoylcarbamate
naphthalen-1-yl N-(chlorocarbonyl)carbamate
{"alternativeParents":["CHEMONTID:0001162","CHEMONTID:0001192","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000023","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homopolycyclic compounds","substituen...
null
null
InChI=1S/C18H15BrClF3N4O2S/c1-3-26(16(28)10-5-11(8-24-7-10)29-18(21,22)23)15-17(30-4-2)27-9-12(19)13(20)6-14(27)25-15/h5-9H,3-4H2,1-2H3
AWOVIFHDLXAZSP-UHFFFAOYSA-N
CCSC1=C(N=C2C=C(Cl)C(Br)=CN12)N(CC)C(=O)C1=CN=CC(OC(F)(F)F)=C1
C18H15BrClF3N4O2S
null
null
N-[6-bromo-7-chloro-3-(ethylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-N-ethyl-5-(trifluoromethoxy)pyridine-3-carboxamide
null
null
null
InChI=1S/C21H26O6S/c1-19-9-11-21(23,12-10-19)17-15(27-28(3,24)25)13-16(20(17,19)2)26-18(22)14-7-5-4-6-8-14/h4-9,11,15-17,23H,10,12-13H2,1-3H3
AWOXVHVUDUAZLN-UHFFFAOYSA-N
CC12C(CC(O[S](C)(=O)=O)C1C1(O)CCC2(C)C=C1)OC(=O)C1=CC=CC=C1
C21H26O6S
CC12C(CC(OS(C)(=O)=O)C1C1(O)CCC2(C)C=C1)OC(=O)C1=CC=CC=C1
null
7-hydroxy-5-(methanesulfonyloxy)-1,2-dimethyltricyclo[5.2.2.0²,⁶]undec-8-en-3-yl benzoate
null
null
null
InChI=1S/C46H73N5O8/c1-8-11-14-17-19-22-29-58-33-45(4,5)43(54)49-39-26-24-35(31-37(39)41(52)47-28-21-16-13-10-3)48-42(53)38-32-36(51(56)57)25-27-40(38)50-44(55)46(6,7)34-59-30-23-20-18-15-12-9-2/h24-27,31-32H,8-23,28-30,33-34H2,1-7H3,(H,47,52)(H,48,53)(H,49,54)(H,50,55)
AWOZMBSXZQRMSD-UHFFFAOYSA-N
CCCCCCCCOCC(C)(C)C(=O)NC1=C(C=C(NC(=O)C2=C(NC(=O)C(C)(C)COCCCCCCCC)C=CC(=C2)[N](=O)=O)C=C1)C(=O)NCCCCCC
C46H73N5O8
CCCCCCCCOCC(C)(C)C(=O)NC1=C(C=C(NC(=O)C2=C(NC(=O)C(C)(C)COCCCCCCCC)C=CC(=C2)N(=O)=O)C=C1)C(=O)NCCCCCC
null
N-hexyl-2-{2-methyl-2-[(octyloxy)methyl]propanamido}-5-(2-{2-methyl-2-[(octyloxy)methyl]propanamido}-5-nitrobenzamido)benzamide
null
null
null
InChI=1S/C30H22F3N5O4/c1-42-28(40)26-24-4-2-3-5-25(24)38(37-26)23-16-14-20(15-17-23)34-27(39)18-6-10-21(11-7-18)35-29(41)36-22-12-8-19(9-13-22)30(31,32)33/h2-17H,1H3,(H,34,39)(H2,35,36,41)
AWPFHWGAKYWRAN-UHFFFAOYSA-N
COC(=O)C1=NN(C2=CC=CC=C12)C1=CC=C(NC(=O)C2=CC=C(NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C=C2)C=C1
C30H22F3N5O4
COC(=O)C1=NN(C2=CC=CC=C12)C1=CC=C(NC(=O)C2=CC=C(NC(=O)NC3=CC=C(C=C3)C(F)(F)F)C=C2)C=C1
null
methyl 1-{4-[4-({[4-(trifluoromethyl)phenyl]carbamoyl}amino)benzamido]phenyl}-1H-indazole-3-carboxylate
null
null
null
InChI=1S/C20H29BrClFN2OSi/c1-20(6-5-7-20)24-12-14-10-15-17(22)11-16(21)18(23)19(15)25(14)13-26-8-9-27(2,3)4/h10-11,24H,5-9,12-13H2,1-4H3
AWPHNPNBKSSRED-UHFFFAOYSA-N
CC1(CCC1)NCC1=CC2=C(Cl)C=C(Br)C(F)=C2N1COCC[Si](C)(C)C
C20H29BrClFN2OSi
CC1(CCC1)NCC1=CC2=C(Cl)C=C(Br)C(F)=C2N1COCC[Si](C)(C)C
null
N-[(6-bromo-4-chloro-7-fluoro-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-indol-2-yl)methyl]-1-methylcyclobutan-1-amine
null
null
null
InChI=1S/C23H18F5N3O6S/c1-13(21(32)30-18-5-3-2-4-17(18)23(26,27)28)37-15-8-6-14(7-9-15)29-19-11-10-16(12-20(19)31(33)34)38(35,36)22(24)25/h2-13,22,29H,1H3,(H,30,32)/t13-/m1/s1
AWPHOCIOGTZGLC-CYBMUJFWSA-N
C[C@@H](OC1=CC=C(NC2=C(C=C(C=C2)[S](=O)(=O)C(F)F)[N](=O)=O)C=C1)C(=O)NC1=C(C=CC=C1)C(F)(F)F
C23H18F5N3O6S
null
null
(2R)-2-{4-[(4-difluoromethanesulfonyl-2-nitrophenyl)amino]phenoxy}-N-[2-(trifluoromethyl)phenyl]propanamide
null
null
null
InChI=1S/C24H26F4N4O/c1-5-10-32(4)31-22(23(2,3)18-13-29-15-30-14-18)19-9-7-16(11-20(19)25)6-8-17-12-21(17)33-24(26,27)28/h7,9,11,13-15,17,21H,5,10,12H2,1-4H3
AWPKADQIXSTILS-UHFFFAOYSA-N
CCCN(C)N=C(C1=C(F)C=C(C=C1)C#CC1CC1OC(F)(F)F)C(C)(C)C1=CN=CN=C1
C24H26F4N4O
null
null
5-[1-(2-fluoro-4-{2-[2-(trifluoromethoxy)cyclopropyl]ethynyl}phenyl)-2-methyl-1-(2-methyl-2-propylhydrazin-1-ylidene)propan-2-yl]pyrimidine
null
null
null
InChI=1S/C19H17NO/c21-19-13-16(14-6-2-1-3-7-14)12-18-17-9-5-4-8-15(17)10-11-20(18)19/h1-9,12,18H,10-11,13H2
AWPQBKZEUODTBX-UHFFFAOYSA-N
O=C1CC(=CC2N1CCC1=CC=CC=C21)C1=CC=CC=C1
C19H17NO
null
null
2-phenyl-3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-4-one
null
null
null
InChI=1S/C19H13F3N8O3S/c1-2-34(32,33)17-15(25-13-9-12(24-10-29(13)17)11-5-3-4-6-23-11)28-7-8-30-14(16(28)31)26-18(27-30)19(20,21)22/h3-10H,2H2,1H3
AWPRUAMGJKDXLY-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(N=CN12)C1=CC=CC=N1)N1C=CN2N=C(N=C2C1=O)C(F)(F)F
C19H13F3N8O3S
null
null
7-[3-(ethanesulfonyl)-7-(pyridin-2-yl)imidazo[1,2-c]pyrimidin-2-yl]-2-(trifluoromethyl)-7H,8H-[1,2,4]triazolo[1,5-a]pyrazin-8-one
null
null
null
InChI=1S/C23H22ClFN2O5/c1-30-23(29)20-12-27-11-19(22(20)25)18(10-26)17(14-4-2-5-15(24)8-14)9-21(28)32-13-16-6-3-7-31-16/h2,4-5,8,11-12,16-18H,3,6-7,9,13H2,1H3/t16?,17-,18+/m1/s1
AWPSFUVJJJNHIK-CUCNYRFJSA-N
COC(=O)C1=C(F)C(=CN=C1)[C@@H](C#N)[C@H](CC(=O)OCC1CCCO1)C1=CC(Cl)=CC=C1
C23H22ClFN2O5
null
null
methyl 5-[(1S,2S)-2-(3-chlorophenyl)-1-cyano-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]-4-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C23H22ClFN2O5/c1-30-23(29)20-12-27-11-19(22(20)25)18(10-26)17(14-4-2-5-15(24)8-14)9-21(28)32-13-16-6-3-7-31-16/h2,4-5,8,11-12,16-18H,3,6-7,9,13H2,1H3/t16?,17-,18+/m0/s1
AWPSFUVJJJNHIK-UQJFVLDMSA-N
COC(=O)C1=C(F)C(=CN=C1)[C@H](C#N)[C@@H](CC(=O)OCC1CCCO1)C1=CC(Cl)=CC=C1
C23H22ClFN2O5
null
null
methyl 5-[(1R,2R)-2-(3-chlorophenyl)-1-cyano-4-oxo-4-[(oxolan-2-yl)methoxy]butyl]-4-fluoropyridine-3-carboxylate
null
null
null
InChI=1S/C25H20ClFN4O5/c1-34-20-9-14(10-21(35-2)23(20)31-13-15(12-29-31)25(33)36-3)17-11-16(27)6-7-19(17)30-24(32)22-18(26)5-4-8-28-22/h4-13H,1-3H3,(H,30,32)
AWPUTXPJLKSXGA-UHFFFAOYSA-N
COC(=O)C1=CN(N=C1)C1=C(OC)C=C(C=C1OC)C1=C(NC(=O)C2=C(Cl)C=CC=N2)C=CC(F)=C1
C25H20ClFN4O5
null
null
methyl 1-[2'-(3-chloropyridine-2-amido)-5'-fluoro-3,5-dimethoxy-[1,1'-biphenyl]-4-yl]-1H-pyrazole-4-carboxylate
null
null
null
InChI=1S/C20H30O3/c1-12-6-8-15-16(20(15,4)5)10-14(3)19(23)18(22)11-13(2)17(21)9-7-12/h7,10-11,15-17,19,21,23H,6,8-9H2,1-5H3/b12-7+,13-11+,14-10+/t15-,16+,17?,19?/m0/s1
AWPWHZBIYNENEZ-ODRWWJOQSA-N
[H][C@]12CC\C(C)=C\CC(O)\C(C)=C\C(=O)C(O)\C(C)=C\[C@@]1([H])C2(C)C
C20H30O3
null
null
(1R,2E,6E,10E,14S)-4,8-dihydroxy-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6,10-trien-5-one
null
null
null
InChI=1S/C23H14Cl2N4O/c24-18-10-6-16(7-11-18)21-27-28-14-20(15-4-2-1-3-5-15)26-23(28)29(21)22(30)17-8-12-19(25)13-9-17/h1-14H
AWQAKWVXHMNKAV-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C(=O)N1C2=NC(=CN2N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
C23H14Cl2N4O
ClC1=CC=C(C=C1)C(=O)N1C2=NC(=CN2N=C1C1=CC=C(Cl)C=C1)C1=CC=CC=C1
null
3-(4-chlorobenzoyl)-2-(4-chlorophenyl)-5-phenyl-3H-imidazo[1,2-b][1,2,4]triazole
null
null
null
InChI=1S/C31H27NO5/c1-31(2)16-22(33)27-25(17-31)37-30(32-21-11-7-4-8-12-21)28(29(34)19-9-5-3-6-10-19)26(27)20-13-14-23-24(15-20)36-18-35-23/h3-15,26,32H,16-18H2,1-2H3
AWQBIBALWRYZTI-UHFFFAOYSA-N
CC1(C)CC(=O)C2=C(C1)OC(NC1=CC=CC=C1)=C(C2C1=CC=C2OCOC2=C1)C(=O)C1=CC=CC=C1
C31H27NO5
CC1(CC2=C(C(C(=C(O2)NC3=CC=CC=C3)C(=O)C4=CC=CC=C4)C5=CC6=C(C=C5)OCO6)C(=O)C1)C
2-anilino-4-(1,3-benzodioxol-5-yl)-3-benzoyl-7,7-dimethyl-6,8-dihydro-4H-chromen-5-one
3-benzoyl-4-(2H-1,3-benzodioxol-5-yl)-7,7-dimethyl-2-(phenylamino)-5,6,7,8-tetrahydro-4H-chromen-5-one
{"alternativeparents":["CHEMONTID:0000321","CHEMONTID:0003670","CHEMONTID:0000284","CHEMONTID:0004325","CHEMONTID:0000086","CHEMONTID:0003891","CHEMONTID:0003890","CHEMONTID:0001168","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004557","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000012...
null
null
InChI=1S/C17H20ClO6P/c1-4-17(25(20,21-2)22-3)24-16(19)11-23-15-10-9-14(18)12-7-5-6-8-13(12)15/h5-10,17H,4,11H2,1-3H3
AWQDUXDAUQGJIV-UHFFFAOYSA-N
CCC(OC(=O)COC1=CC=C(Cl)C2=C1C=CC=C2)[P](=O)(OC)OC
C17H20ClO6P
null
null
1-(dimethoxyphosphoryl)propyl 2-[(4-chloronaphthalen-1-yl)oxy]acetate
null
null
null
InChI=1S/C18H18Cl2N2O3/c1-10-5-14(19)13(6-12(10)11-7-21-22(4)8-11)18(20)15(23)9-25-17(2,3)16(18)24/h5-8H,9H2,1-4H3
AWQFKYFQZTVFDC-UHFFFAOYSA-N
CN1C=C(C=N1)C1=C(C)C=C(Cl)C(=C1)C1(Cl)C(=O)COC(C)(C)C1=O
C18H18Cl2N2O3
null
null
4-chloro-4-[2-chloro-4-methyl-5-(1-methyl-1H-pyrazol-4-yl)phenyl]-2,2-dimethyloxane-3,5-dione
null
null
null
InChI=1S/C15H21BrClN3O4/c1-15(2,3)24-14(21)19(4)7-5-6-18-13-11(16)8-10(17)9-12(13)20(22)23/h8-9,18H,5-7H2,1-4H3
AWQFMGGLHUGBAK-UHFFFAOYSA-N
CC(C)(C)OC(=O)N(C)CCCNC1=C(C=C(C=C1Br)Cl)[N+](=O)[O-]
C15H21BrClN3O4
CC(C)(C)OC(=O)N(C)CCCNC1=C(C=C(C=C1Br)Cl)[N+](=O)[O-]
tert-butyl N-[3-(2-bromo-4-chloro-6-nitroanilino)propyl]-N-methylcarbamate
tert-butyl N-{3-[(2-bromo-4-chloro-6-nitrophenyl)amino]propyl}-N-methylcarbamate
null
null
null
InChI=1S/C21H21N5O5S/c1-13-5-4-6-18(26-21(28)25(2)23-24-26)16(13)11-30-20(31-12-27)22-17-9-14(29-3)10-19-15(17)7-8-32-19/h4-10,27H,11-12H2,1-3H3
AWQHOFFQKGMYJF-UHFFFAOYSA-N
COC1=CC(N=C(OCO)OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)=C2C=CSC2=C1
C21H21N5O5S
null
null
1-(2-{[(hydroxymethoxy)[(6-methoxy-1-benzothiophen-4-yl)imino]methoxy]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H14F4N6O2/c21-12-7-15(19(31)29-13-1-3-14(4-2-13)32-20(22,23)24)17(27-9-12)26-8-11-5-6-25-18-16(11)10-28-30-18/h1-7,9-10H,8H2,(H,26,27)(H,29,31)(H,25,28,30)
AWQKXGQFMGXMDJ-UHFFFAOYSA-N
C1=CC(=CC=C1NC(=O)C2=C(N=CC(=C2)F)NCC3=C4C=NNC4=NC=C3)OC(F)(F)F
C20H14F4N6O2
C1=CC(=CC=C1NC(=O)C2=C(N=CC(=C2)F)NCC3=C4C=NNC4=NC=C3)OC(F)(F)F
5-fluoro-2-(1H-pyrazolo[3,4-b]pyridin-4-ylmethylamino)-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
5-fluoro-2-[({1H-pyrazolo[3,4-b]pyridin-4-yl}methyl)amino]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
null
{"ca":1,"ep":2,"us":2,"wo":2}
null
InChI=1S/C17H17N3O2S/c21-17(19-13-14-5-2-1-3-6-14)22-11-12-23-16-8-4-7-15-18-9-10-20(15)16/h1-10H,11-13H2,(H,19,21)
AWQMVCWOUDUBNN-UHFFFAOYSA-N
O=C(NCC1=CC=CC=C1)OCCSC1=CC=CC2=NC=CN12
C17H17N3O2S
C1=CC=C(C=C1)CNC(=O)OCCSC2=CC=CC3=NC=CN32
2-imidazo[1,2-a]pyridin-5-ylsulfanylethyl N-benzylcarbamate
2-{imidazo[1,2-a]pyridin-5-ylsulfanyl}ethyl N-benzylcarbamate
{"alternativeparents":["CHEMONTID:0004396","CHEMONTID:0003863","CHEMONTID:0000089","CHEMONTID:0002311","CHEMONTID:0002279","CHEMONTID:0004144","CHEMONTID:0001162","CHEMONTID:0003260","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"class":"CHEMONTID:0000328","directp...
{"ep":1,"us":3}
null
InChI=1S/C11H12N2O2/c1-8(14)11(9(2)15)13-12-10-6-4-3-5-7-10/h3-7,14H,1-2H3
AWQPZXNYDGBBOU-UHFFFAOYSA-N
CC(=C(C(=O)C)N=NC1=CC=CC=C1)O
C11H12N2O2
CC(=C(C(=O)C)N=NC1=CC=CC=C1)O
4-hydroxy-3-phenyldiazenylpent-3-en-2-one
4-hydroxy-3-(2-phenyldiazen-1-yl)pent-3-en-2-one
null
null
null
InChI=1S/C17H24ClN3O/c1-6-7-8-15(13-9-11-14(18)12-10-13)19-16(21(5)22)20-17(2,3)4/h6,9-12,22H,1,7-8H2,2-5H3
AWQTWONVDXHFNO-UHFFFAOYSA-N
CN(O)C(N=C(CCC=C)C1=CC=C(Cl)C=C1)=NC(C)(C)C
C17H24ClN3O
null
null
N''-tert-butyl-N'-[1-(4-chlorophenyl)pent-4-en-1-ylidene]-N-hydroxy-N-methylguanidine
null
null
null
InChI=1S/C26H21F5O3S/c1-2-14-3-4-16(15-5-7-19(8-6-15)34-25(27)28)10-21(14)23-22(32)11-17(24(23)33)9-20-12-18(13-35-20)26(29,30)31/h3-8,10,12-13,17,23,25H,2,9,11H2,1H3
AWQUEHSVXSOLPO-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC=C(OC(F)F)C=C1)C1C(=O)CC(CC2=CC(=CS2)C(F)(F)F)C1=O
C26H21F5O3S
null
null
2-[4'-(difluoromethoxy)-4-ethyl-[1,1'-biphenyl]-3-yl]-4-{[4-(trifluoromethyl)thiophen-2-yl]methyl}cyclopentane-1,3-dione
null
null
null
InChI=1S/C19H22ClN5O5/c1-5-14(18(24-28-4)16-11-17(20)23-30-16)22-21-12-13-9-7-8-10-15(13)25(29-6-2)19(26)27-3/h7-12H,5-6H2,1-4H3/b21-12+,22-14+,24-18-
AWQXGFXKFJHRAU-OBXJZLISSA-N
CCON(C(=O)OC)C1=C(\C=N\N=C(/CC)\C(=N\OC)\C2=CC(Cl)=NO2)C=CC=C1
C19H22ClN5O5
CCON(C(=O)OC)C1=C(C=NN=C(CC)C(=NOC)C2=CC(Cl)=NO2)C=CC=C1
null
methyl N-{2-[(1E)-[(E)-2-[(1Z)-1-(3-chloro-1,2-oxazol-5-yl)-1-(methoxyimino)butan-2-ylidene]hydrazin-1-ylidene]methyl]phenyl}-N-ethoxycarbamate
null
null
null
InChI=1S/C15H15BrCl3N3O4S/c1-6(2)27(25,26)22-7(3)12(19)14(21-22)13-10(18)5-9(17)11(20-13)4-8(16)15(23)24/h5-6,8H,4H2,1-3H3,(H,23,24)
AWQXWBIHHKPWET-UHFFFAOYSA-N
CC(C)[S](=O)(=O)N1N=C(C(Cl)=C1C)C1=C(Cl)C=C(Cl)C(CC(Br)C(O)=O)=N1
C15H15BrCl3N3O4S
null
null
2-bromo-3-{3,5-dichloro-6-[4-chloro-5-methyl-1-(propane-2-sulfonyl)-1H-pyrazol-3-yl]pyridin-2-yl}propanoic acid
null
null
null
InChI=1S/C23H28ClN9O4/c1-13(2)26-12-20(34)32(3)15-6-8-18(27-10-15)30-22(35)21-29-19(11-28-23(36)37-4)31-33(21)14-5-7-16(24)17(25)9-14/h5-10,13,26H,11-12,25H2,1-4H3,(H,28,36)(H,27,30,35)
AWQZJZZHJCXQCS-UHFFFAOYSA-N
COC(=O)NCC1=NN(C(=N1)C(=O)NC1=CC=C(C=N1)N(C)C(=O)CNC(C)C)C1=CC(N)=C(Cl)C=C1
C23H28ClN9O4
null
null
methyl N-{[1-(3-amino-4-chlorophenyl)-5-[(5-{N-methyl-2-[(propan-2-yl)amino]acetamido}pyridin-2-yl)carbamoyl]-1H-1,2,4-triazol-3-yl]methyl}carbamate
null
null
null
InChI=1S/C24H39NO8S/c1-8-11-17(25-30-9-2)20-18(26)13-16(12-15(4)34-10-3)14-19(20)31-22(21(27)28)32-23(29)33-24(5,6)7/h15-16,22H,8-14H2,1-7H3,(H,27,28)/b25-17+
AWRAVLIQMPCMAP-KOEQRZSOSA-N
CCC\C(=N/OCC)C1=C(CC(CC(C)SCC)CC1=O)OC(OC(=O)OC(C)(C)C)C(O)=O
C24H39NO8S
null
null
2-{[(tert-butoxy)carbonyl]oxy}-2-({2-[(1E)-1-(ethoxyimino)butyl]-5-[2-(ethylsulfanyl)propyl]-3-oxocyclohex-1-en-1-yl}oxy)acetic acid
null
null
null
InChI=1S/C29H23ClN8O2S/c1-41(40)27-14-25(38(36-27)26-13-22-19(15-34-26)8-9-33-28(22)31)29(39)35-24-7-6-18(12-23(24)30)21-5-3-2-4-20(21)16-37-11-10-32-17-37/h2-15,17H,16H2,1H3,(H2,31,33)(H,35,39)
AWRCRIHZQOXEQR-UHFFFAOYSA-N
C[S](=O)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(CN2C=CN=C2)C=CC=C1)C1=CC2=C(C=CN=C2N)C=N1
C29H23ClN8O2S
CS(=O)C1=NN(C(=C1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(CN2C=CN=C2)C=CC=C1)C1=CC2=C(C=CN=C2N)C=N1
null
1-(5-amino-2,6-naphthyridin-3-yl)-N-{3-chloro-2'-[(1H-imidazol-1-yl)methyl]-[1,1'-biphenyl]-4-yl}-3-methanesulfinyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C27H23N3O3S/c28-13-17-7-9-20(10-8-17)27-22(18-5-2-1-3-6-18)21(15-30-11-4-12-30)24(31)26(27,32)25-23(33-27)19(14-29)16-34-25/h1-3,5-10,16,21-22,24,31-32H,4,11-12,15H2/t21-,22-,24-,26-,27+/m1/s1
AWRGLQIUYFFULW-RXIJXMFUSA-N
O[C@@H]1[C@H](CN2CCC2)[C@@H](C2=CC=CC=C2)[C@@]2(OC3=C(SC=C3C#N)[C@]12O)C1=CC=C(C=C1)C#N
C27H23N3O3S
OC1C(CN2CCC2)C(C2=CC=CC=C2)C2(OC3=C(SC=C3C#N)C12O)C1=CC=C(C=C1)C#N
null
(1S,8R,9S,10S,11R)-10-[(azetidin-1-yl)methyl]-8-(4-cyanophenyl)-1,11-dihydroxy-9-phenyl-7-oxa-3-thiatricyclo[6.3.0.0²,⁶]undeca-2(6),4-diene-5-carbonitrile
null
null
null
InChI=1S/2C28H39NO.Fe/c2*1-9-28(10-2)18-27(7,8)29(26(28)25(30)21-14-11-12-15-21)24-22(19(3)4)16-13-17-23(24)20(5)6;/h2*11-17,19-20H,9-10,18H2,1-8H3;/q2*-1;+2
AWRGUGIZCQMQBV-UHFFFAOYSA-N
[Fe++]123456789[CH]%10=[CH]1[C-]2([CH]3=[CH]4%10)C([C]1C(CC)(CC)CC(N1C1=C(C=CC=C1C(C)C)C(C)C)(C)C)=O.C1(C(C)C)=CC=CC(=C1N1[C](C(CC)(CC)CC1(C)C)C([C-]51[CH]6=[CH]7[CH]8=[CH]91)=O)C(C)C
C56H78FeN2O2
null
null
null
null
null
null
InChI=1S/C39H38FN7O5/c1-22(2)35(48)45-27-11-8-24(9-12-27)32-30(25-10-13-29(28(40)18-25)51-36-42-17-15-23(3)44-36)31-33(46(32)7)26(19-43-34(31)41)14-16-39(50)20-47(21-39)37(49)52-38(4,5)6/h8-13,15,17-19,50H,1,20-21H2,2-7H3,(H2,41,43)(H,45,48)
AWRHHRYMQLBBCE-UHFFFAOYSA-N
CC1=NC(=NC=C1)OC2=C(C=C(C=C2)C3=C(N(C4=C3C(=NC=C4C#CC5(CN(C5)C(=O)OC(C)(C)C)O)N)C)C6=CC=C(C=C6)NC(=O)C(=C)C)F
C39H38FN7O5
CC1=NC(=NC=C1)OC2=C(C=C(C=C2)C3=C(N(C4=C3C(=NC=C4C#CC5(CN(C5)C(=O)OC(C)(C)C)O)N)C)C6=CC=C(C=C6)NC(=O)C(=C)C)F
tert-butyl 3-[2-[4-amino-3-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-1-methyl-2-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[3,2-c]pyridin-7-yl]ethynyl]-3-hydroxyazetidine-1-carboxylate
tert-butyl 3-[2-(4-amino-3-{3-fluoro-4-[(4-methylpyrimidin-2-yl)oxy]phenyl}-1-methyl-2-[4-(2-methylprop-2-enamido)phenyl]-1H-pyrrolo[3,2-c]pyridin-7-yl)ethynyl]-3-hydroxyazetidine-1-carboxylate
null
null
null
InChI=1S/C22H21F5N4O3/c1-12(30-21(32)18-16(20(23)24)5-4-8-28-18)19(34-3)13-6-7-15(17(9-13)33-2)14-10-29-31(11-14)22(25,26)27/h4-12,19-20H,1-3H3,(H,30,32)
AWRIQDZLYJRGPW-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(C=CC=N1)C(F)F)C1=CC(OC)=C(C=C1)C1=CN(N=C1)C(F)(F)F
C22H21F5N4O3
null
null
3-(difluoromethyl)-N-(1-methoxy-1-{3-methoxy-4-[1-(trifluoromethyl)-1H-pyrazol-4-yl]phenyl}propan-2-yl)pyridine-2-carboxamide
null
null
null
InChI=1S/C27H35NOS2/c1-19(2)22-9-14-24(15-10-22)31-27(28-23-11-6-20(3)7-12-23)16-17-30-25-13-8-21(4)26(18-25)29-5/h6-8,11-13,16-19,22,24H,9-10,14-15H2,1-5H3/b17-16+,28-27?
AWRJATTXZGLCKB-VRKAOCETSA-N
COC1=C(C)C=CC(S\C=C\C(SC2CCC(CC2)C(C)C)=NC2=CC=C(C)C=C2)=C1
C27H35NOS2
null
null
(2E)-3-[(3-methoxy-4-methylphenyl)sulfanyl]-N-(4-methylphenyl)-1-{[4-(propan-2-yl)cyclohexyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C21H23ClN2O5S/c1-6-8-13-18(29-21(26)28-11(2)3)17(19(25)24(4)23-13)16-15-12(22)9-7-10-14(15)30-20(16)27-5/h7,9-11H,6,8H2,1-5H3
AWRKARVGRCKFHX-UHFFFAOYSA-N
CCCC1=NN(C)C(=O)C(C2=C(OC)SC3=CC=CC(Cl)=C23)=C1OC(=O)OC(C)C
C21H23ClN2O5S
null
null
5-(4-chloro-2-methoxy-1-benzothiophen-3-yl)-1-methyl-6-oxo-3-propyl-1,6-dihydropyridazin-4-yl propan-2-yl carbonate
null
null
null
InChI=1S/C53H40N2O/c1-4-39-47(29-30-48-52(39)44-33-51-43(41-20-12-14-22-50(41)56-51)32-49(44)55(48)36-17-9-6-10-18-36)54(37-25-23-35(24-26-37)34-15-7-5-8-16-34)38-27-28-46-42(31-38)40-19-11-13-21-45(40)53(46,2)3/h5-33H,4H2,1-3H3
AWRKWEWRFYJMFD-UHFFFAOYSA-N
CCC1=C2C(=CC=C1N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C3C(=C1)C1=CC=CC=C1C3(C)C)N(C1=CC3=C(OC4=CC=CC=C34)C=C21)C1=CC=CC=C1
C53H40N2O
null
null
N-{[1,1'-biphenyl]-4-yl}-N-(9,9-dimethyl-9H-fluoren-3-yl)-15-ethyl-20-phenyl-10-oxa-20-azapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1,3(11),4,6,8,12,14,16,18-nonaen-16-amine
null
null
null
InChI=1S/C24H22Cl2F3N6O8PS/c1-10(31-11(2)36)21(38)42-22(20(37)34-44(40,41-3)45-4)43-23(39)32-19-17(12-5-6-12)16(9-30)33-35(19)18-14(25)7-13(8-15(18)26)24(27,28)29/h7-8,12,22H,1,5-6H2,2-4H3,(H,31,36)(H,32,39)(H,34,37,40)
AWRLIAXMISGKGE-UHFFFAOYSA-N
CO[P](=O)(NC(=O)C(OC(=O)NC1=C(C2CC2)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)OC(=O)C(=C)NC(C)=O)SC
C24H22Cl2F3N6O8PS
null
null
[({3-cyano-4-cyclopropyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}carbamoyl)oxy]({[methoxy(methylsulfanyl)phosphoryl]carbamoyl})methyl 2-acetamidoprop-2-enoate
null
null
null
InChI=1S/C21H20ClF3N7O10PS/c1-5-6-12-15(31(29-16(12)32(37)38)17-13(22)7-11(8-27-17)21(23,24)25)28-20(36)42-19(41-14(34)9-26-10(2)33)18(35)30-43(39,40-3)44-4/h7-8,19H,9H2,1-4H3,(H,26,33)(H,28,36)(H,30,35,39)
AWRMKKWMXAQBIV-UHFFFAOYSA-N
CO[P](=O)(NC(=O)C(OC(=O)CNC(C)=O)OC(=O)NC1=C(C#CC)C(=NN1C1=C(Cl)C=C(C=N1)C(F)(F)F)[N](=O)=O)SC
C21H20ClF3N7O10PS
null
null
[({1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-3-nitro-4-(prop-1-yn-1-yl)-1H-pyrazol-5-yl}carbamoyl)oxy]({[methoxy(methylsulfanyl)phosphoryl]carbamoyl})methyl 2-acetamidoacetate
null
null
null
InChI=1S/C13H10FNO3/c1-4-8-5-6-10-9(7-8)13(14,12(17)18-3)11(16)15(10)2/h1,5-7H,2-3H3
AWRNXTMIVNDSFV-UHFFFAOYSA-N
CN1C2=C(C=C(C=C2)C#C)C(C1=O)(C(=O)OC)F
C13H10FNO3
CN1C2=C(C=C(C=C2)C#C)C(C1=O)(C(=O)OC)F
methyl 5-ethynyl-3-fluoro-1-methyl-2-oxoindole-3-carboxylate
methyl 5-ethynyl-3-fluoro-1-methyl-2-oxo-2,3-dihydro-1H-indole-3-carboxylate
null
null
null
InChI=1S/C20H16BrNO/c1-13-3-9-17-19(11-13)23-20-12-14(2)4-10-18(20)22(17)16-7-5-15(21)6-8-16/h3-12H,1-2H3
AWROECIANNPQLY-UHFFFAOYSA-N
CC1=CC2=C(C=C1)N(C3=C(O2)C=C(C=C3)C)C4=CC=C(C=C4)Br
C20H16BrNO
CC1=CC2=C(C=C1)N(C3=C(O2)C=C(C=C3)C)C4=CC=C(C=C4)Br
10-(4-bromophenyl)-3,7-dimethylphenoxazine
10-(4-bromophenyl)-3,7-dimethyl-10H-phenoxazine
null
null
null
InChI=1S/C29H24I2N2O9/c1-29(2,33-27(36)39-17-19-11-7-4-8-12-19)26(35)41-25(24(34)38-16-18-9-5-3-6-10-18)42-28(37)40-23-21(30)13-20(15-32)14-22(23)31/h3-14,25H,16-17H2,1-2H3,(H,33,36)
AWROSEUTQDFMQB-UHFFFAOYSA-N
CC(C)(NC(=O)OCC1=CC=CC=C1)C(=O)OC(OC(=O)OC1=C(I)C=C(C=C1I)C#N)C(=O)OCC1=CC=CC=C1
C29H24I2N2O9
null
null
2-(benzyloxy)-1-{[(4-cyano-2,6-diiodophenoxy)carbonyl]oxy}-2-oxoethyl 2-{[(benzyloxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C21H28N2O/c22-17-18-5-7-19(8-6-18)20-9-11-21(12-10-20)24-16-4-15-23-13-2-1-3-14-23/h5-12H,1-4,13-17,22H2
AWRPZUPUKXFJGQ-UHFFFAOYSA-N
NCC1=CC=C(C=C1)C1=CC=C(OCCCN2CCCCC2)C=C1
C21H28N2O
null
null
1-{4'-[3-(piperidin-1-yl)propoxy]-[1,1'-biphenyl]-4-yl}methanamine
null
null
null
InChI=1S/C19H19Br2N7O2/c1-10-15(9-27(3)24-10)19(29)23-11(2)16(30-4)14-6-5-13(7-12(14)8-22)28-25-17(20)18(21)26-28/h5-7,9,11,16H,1-4H3,(H,23,29)
AWRUTNLHBOUDBT-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=CN(C)N=C1C)C1=C(C=C(C=C1)N1N=C(Br)C(Br)=N1)C#N
C19H19Br2N7O2
null
null
N-{1-[2-cyano-4-(4,5-dibromo-2H-1,2,3-triazol-2-yl)phenyl]-1-methoxypropan-2-yl}-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C23H20BrFN4OS/c1-14-9-15(2)11-17(10-14)16-7-8-22(20(25)12-16)31-13-18-19(24)5-4-6-21(18)29-23(30)28(3)26-27-29/h4-12H,13H2,1-3H3
AWRYZMDVCYUIAG-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=C(F)C=C(C=C2)C2=CC(C)=CC(C)=C2)C(Br)=CC=C1
C23H20BrFN4OS
null
null
1-{3-bromo-2-[({3-fluoro-3',5'-dimethyl-[1,1'-biphenyl]-4-yl}sulfanyl)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C14H14N2O4/c1-3-8-15-14(18)12(10(2)17)9-11-6-4-5-7-13(11)16(19)20/h3-7,9H,1,8H2,2H3,(H,15,18)
AWRZSYKITMHXKH-UHFFFAOYSA-N
CC(=O)C(=CC1=C(C=CC=C1)[N](=O)=O)C(=O)NCC=C
C14H14N2O4
CC(=O)C(=CC1=C(C=CC=C1)N(=O)=O)C(=O)NCC=C
null
2-[(2-nitrophenyl)methylidene]-3-oxo-N-(prop-2-en-1-yl)butanamide
null
null
null
InChI=1S/C14H23O3P/c1-6-16-18(15,17-7-2)13-10-8-12(9-11-13)14(3,4)5/h8-11H,6-7H2,1-5H3
AWSBEQJFTSUTOU-UHFFFAOYSA-N
CCOP(=O)(C1=CC=C(C=C1)C(C)(C)C)OCC
C14H23O3P
CCOP(=O)(C1=CC=C(C=C1)C(C)(C)C)OCC
1-tert-butyl-4-diethoxyphosphorylbenzene
diethyl (4-tert-butylphenyl)phosphonate
{"alternativeParents":["CHEMONTID:0003893","CHEMONTID:0001169","CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0002811","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0002811",...
{"cn":4}
null
InChI=1S/C14H14N4O/c1-10(11-6-4-3-5-7-11)14(19-2)18-13(9-16)12(17)8-15/h3-7,10H,17H2,1-2H3
AWSDKNDDETYMDR-UHFFFAOYSA-N
COC(=NC(C#N)=C(N)C#N)C(C)C1=CC=CC=C1
C14H14N4O
null
null
methyl N-(2-amino-1,2-dicyanoeth-1-en-1-yl)-2-phenylpropanimidate
null
null
null
InChI=1S/C24H26ClIN6O2/c1-6-8-17-9-7-10-20(32-24(33)30(5)28-29-32)18(17)13-34-22-12-19(25)21(11-14(22)2)31-16(4)27-15(3)23(31)26/h7,9-12H,6,8,13H2,1-5H3
AWSDQTHRVDSPRV-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C)C=C(N2C(C)=NC(C)=C2I)C(Cl)=C1
C24H26ClIN6O2
null
null
1-(2-{[5-chloro-4-(5-iodo-2,4-dimethyl-1H-imidazol-1-yl)-2-methylphenoxy]methyl}-3-propylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C19H17BrN2O4.C13H9Cl2FN2O3/c1-4-25-19(24)26-17-11(2)21-22(3)18(23)16(17)14-9-10-15(20)13-8-6-5-7-12(13)14;1-21-12-6(14)3-2-5(10(12)16)8-4-7(17)9(15)11(18-8)13(19)20/h5-10H,4H2,1-3H3;2-4H,1H3,(H2,17,18)(H,19,20)
AWSIKZLIZRCLRI-UHFFFAOYSA-N
COC1=C(Cl)C=CC(=C1F)C1=CC(N)=C(Cl)C(=N1)C(O)=O.CCOC(=O)OC1=C(C(=O)N(C)N=C1C)C1=CC=C(Br)C2=C1C=CC=C2
C32H26BrCl2FN4O7
null
null
4-amino-3-chloro-6-(4-chloro-2-fluoro-3-methoxyphenyl)pyridine-2-carboxylic acid; 5-(4-bromonaphthalen-1-yl)-1,3-dimethyl-6-oxo-1,6-dihydropyridazin-4-yl ethyl carbonate
null
null
null
InChI=1S/C23H26N4O2/c1-29-21-13-12-19-22(25-21)26-16-6-11-20(26)23(28)27(19)17-7-15-24-14-5-10-18-8-3-2-4-9-18/h2-4,6,8-9,11-13,16,24H,5,7,10,14-15,17H2,1H3
AWSKIHOWMHKDDB-UHFFFAOYSA-N
COC1=NC2=C(C=C1)N(C(=O)C3=CC=CN32)CCCNCCCC4=CC=CC=C4
C23H26N4O2
COC1=NC2=C(C=C1)N(C(=O)C3=CC=CN32)CCCNCCCC4=CC=CC=C4
12-methoxy-8-[3-(3-phenylpropylamino)propyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
12-methoxy-8-{3-[(3-phenylpropyl)amino]propyl}-2,8,13-triazatricyclo[7.4.0.0²,⁶]trideca-1(13),3,5,9,11-pentaen-7-one
{"alternativeParents":["CHEMONTID:0004405","CHEMONTID:0000343","CHEMONTID:0003899","CHEMONTID:0000128","CHEMONTID:0000089","CHEMONTID:0000067","CHEMONTID:0000090","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0002228","CHEMONTID:0004139","CHEMONTID:0004557","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"...
null
null
InChI=1S/C16H9FN2O3/c17-11-6-3-5-10-14(11)16(22)19-13(20)8-9-4-1-2-7-12(9)18(19)15(10)21/h1-7H,8H2
AWSLVQALGNDVDT-UHFFFAOYSA-N
FC1=C2C(=O)N3N(C(=O)C2=CC=C1)C1=CC=CC=C1CC3=O
C16H9FN2O3
null
null
10-fluoro-6,11,13,14-tetrahydro-5a,12-diazatetraphene-6,11,13-trione
null
null
null
InChI=1S/C30H28ClN3O4/c1-34-13-11-19(12-14-34)27(35)24-26(18-5-3-2-4-6-18)30(21-7-9-22(31)10-8-21)29(37,28(24)36)25-20(15-32)16-33-17-23(25)38-30/h2-10,16-17,19,24,26,28,36-37H,11-14H2,1H3/t24-,26+,28+,29-,30-/m0/s1
AWSMMESTFIWYNN-YDJWKNINSA-N
CN1CCC(CC1)C(=O)[C@H]1[C@@H](O)[C@@]2(O)C3=C(C=NC=C3O[C@]2([C@@H]1C1=CC=CC=C1)C1=CC=C(Cl)C=C1)C#N
C30H28ClN3O4
null
null
(2S,3R,4R,5S,6R)-6-(4-chlorophenyl)-2,3-dihydroxy-4-(1-methylpiperidine-4-carbonyl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carbonitrile
null
null
null
InChI=1S/C22H19F2N3O2/c1-22(6-7-22)13-29-21(28)9-17(15-2-4-16(10-25)27-12-15)18(11-26)14-3-5-19(23)20(24)8-14/h2-5,8,12,17-18H,6-7,9,13H2,1H3/t17-,18+/m1/s1
AWSUIFKSVWEGEP-MSOLQXFVSA-N
CC1(COC(=O)C[C@@H]([C@@H](C#N)C2=CC(F)=C(F)C=C2)C2=CN=C(C=C2)C#N)CC1
C22H19F2N3O2
null
null
(1-methylcyclopropyl)methyl (3S,4R)-4-cyano-3-(6-cyanopyridin-3-yl)-4-(3,4-difluorophenyl)butanoate
null
null
null
InChI=1S/C29H27N5O2/c1-33-11-13-34(14-12-33)26-15-24(21-5-3-2-4-6-21)29(23-9-7-20(16-30)8-10-23)28(26,35)27-22(17-31)18-32-19-25(27)36-29/h2-10,18-19,24,26,35H,11-15H2,1H3/t24-,26-,28+,29-/m0/s1
AWSYVJXBOBUXFC-WKUBQNGMSA-N
CN1CCN(CC1)[C@H]1C[C@@H](C2=CC=CC=C2)[C@@]2(OC3=CN=CC(C#N)=C3[C@]12O)C1=CC=C(C=C1)C#N
C29H27N5O2
null
null
(2S,3S,5S,6R)-6-(4-cyanophenyl)-2-hydroxy-3-(4-methylpiperazin-1-yl)-5-phenyl-7-oxa-10-azatricyclo[6.4.0.0²,⁶]dodeca-1(12),8,10-triene-12-carbonitrile
null
null
null
InChI=1S/C15H10F3NO4/c1-6-5-9(19-23-6)12-11(14(20)22-15(12,2)21)10-7(16)3-4-8(17)13(10)18/h3-5,21H,1-2H3
AWTAVSDAURSOQH-UHFFFAOYSA-N
CC1=CC(=NO1)C1=C(C(=O)OC1(C)O)C1=C(F)C(F)=CC=C1F
C15H10F3NO4
null
null
5-hydroxy-5-methyl-4-(5-methyl-1,2-oxazol-3-yl)-3-(2,3,6-trifluorophenyl)-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C27H25ClFN5O2/c28-22-13-21-25(24(29)23(22)20-12-18(35)11-16-3-1-2-4-19(16)20)31-15-32-26(21)33-7-9-34(10-8-33)27(36)17-5-6-30-14-17/h1-4,11-13,15,17,30,35H,5-10,14H2
AWTBIYBIJSQMHN-UHFFFAOYSA-N
C1CNCC1C(=O)N2CCN(CC2)C3=NC=NC4=C(C(=C(C=C43)Cl)C5=CC(=CC6=CC=CC=C65)O)F
C27H25ClFN5O2
C1CNCC1C(=O)N2CCN(CC2)C3=NC=NC4=C(C(=C(C=C43)Cl)C5=CC(=CC6=CC=CC=C65)O)F
[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]-pyrrolidin-3-ylmethanone
4-{6-chloro-8-fluoro-4-[4-(pyrrolidine-3-carbonyl)piperazin-1-yl]quinazolin-7-yl}naphthalen-2-ol
null
null
null
InChI=1S/C34H44N4O9/c39-29-28-18-26(47-33(44)37-15-12-22-8-6-7-9-23(22)20-37)21-38(28)30(40)27(35-32(43)46-25-13-16-45-17-14-25)11-5-3-1-2-4-10-24-19-34(24,36-29)31(41)42/h4,6-10,24-28H,1-3,5,11-21H2,(H,35,43)(H,36,39)(H,41,42)/t24-,26-,27+,28+,34-/m1/s1
AWTBJYFEESSEQZ-SSSWCZGQSA-N
[H][C@@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](CN1C(=O)[C@H](CCCCCC=C2)NC(=O)OC1CCOCC1)OC(=O)N1CCC2=CC=CC=C2C1)C(O)=O
C34H44N4O9
[H]C12CC1(NC(=O)C1([H])CC(CN1C(=O)C(CCCCCC=C2)NC(=O)OC1CCOCC1)OC(=O)N1CCC2=CC=CC=C2C1)C(O)=O
null
(1S,4R,6S,14S,18R)-14-{[(oxan-4-yloxy)carbonyl]amino}-2,15-dioxo-18-(1,2,3,4-tetrahydroisoquinoline-2-carbonyloxy)-3,16-diazatricyclo[14.3.0.0⁴,⁶]nonadec-7-ene-4-carboxylic acid
{"alternativeParents":["CHEMONTID:0000064","CHEMONTID:0002955","CHEMONTID:0000060","CHEMONTID:0002012","CHEMONTID:0002448","CHEMONTID:0002525","CHEMONTID:0001664","CHEMONTID:0000218","CHEMONTID:0001162","CHEMONTID:0001663","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0001205","CHEMONTID:000116...
{"cu":1,"ep":4,"no":1,"rs":1,"wo":1}
null
InChI=1S/C53H37NO/c1-53(2)47-25-13-12-21-42(47)43-29-27-37(33-48(43)53)54(49-31-35-17-6-7-18-38(35)40-19-8-10-22-44(40)49)36-28-30-50-46(32-36)41-20-9-11-23-45(41)52-39(24-14-26-51(52)55-50)34-15-4-3-5-16-34/h3-33H,1-2H3
AWTBUZWXUFNPIR-UHFFFAOYSA-N
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC5=C(C=C4)OC6=CC=CC(=C6C7=CC=CC=C75)C8=CC=CC=C8)C9=CC1=CC=CC=C1C1=CC=CC=C19)C
C53H37NO
CC1(C2=CC=CC=C2C3=C1C=C(C=C3)N(C4=CC5=C(C=C4)OC6=CC=CC(=C6C7=CC=CC=C75)C8=CC=CC=C8)C9=CC1=CC=CC=C1C1=CC=CC=C19)C
N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-yl-19-phenyl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
N-(9,9-dimethyl-9H-fluoren-2-yl)-N-(phenanthren-9-yl)-19-phenyl-14-oxatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-10-amine
null
null
null
InChI=1S/C76H94N14O14S3/c1-49-28-34-56(35-29-49)107(102,103)89-75(80)81-38-16-26-57(68(95)82-44-66(79)93)85-73(100)63-27-17-39-90(63)74(101)62(48-105-46-53-22-12-6-13-23-53)88-72(99)61(42-65(78)92)87-69(96)58(36-37-64(77)91)84-71(98)60(40-50-18-8-4-9-19-50)86-70(97)59(83-67(94)43-76(2,3)106-47-54-24-14-7-15-25-54)41-51...
AWTCNDLLSYGKIY-DRPBWSGPSA-N
CC1=CC=C(C=C1)[S](=O)(=O)NC(=N)NCCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CSCC1=CC=CC=C1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(OCC2=CC=CC=C2)C=C1)NC(=O)CC(C)(C)SCC1=CC=CC=C1)C(=O)NCC(N)=O
C76H94N14O14S3
null
null
(2S)-2-[(2S)-2-[(2S)-3-[4-(benzyloxy)phenyl]-2-[3-(benzylsulfanyl)-3-methylbutanamido]propanamido]-3-phenylpropanamido]-N-[(1S)-1-{[(2R)-3-(benzylsulfanyl)-1-[(2S)-2-{[(1R)-1-[(carbamoylmethyl)carbamoyl]-4-[N'-(4-methylbenzenesulfonyl)carbamimidamido]butyl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-2-carbam...
null
null
null
InChI=1S/2C11H8ClN3O.CHF3O3S.H2O.Rh/c2*12-8-4-5-9(10(16)7-8)14-15-11-3-1-2-6-13-11;2-1(3,4)8(5,6)7;;/h2*1-7,16H;(H,5,6,7);1H2;/q;;;;+3/p-3
AWTIJWPEPJCKJI-UHFFFAOYSA-K
O.[O-][S](=O)(=O)C(F)(F)F.ClC1=CC=C2C([O-][Rh+3]3456[O-]C7=CC(Cl)=CC=C7[N]3=NC3=CC=CC=[N]43)=C1.C1=CC=[N]5C(=C1)N=[N]26
C23H16Cl2F3N6O6RhS
null
null
null
null
null
null