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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/C15H13BrF2N2O2/c16-10-6-19-15(20-7-10)22-12-3-1-2-9-4-5-11(14(9)12)21-8-13(17)18/h1-3,6-7,11,13H,4-5,8H2
ACLXKNQWJYLAKD-UHFFFAOYSA-N
FC(F)COC1CCC2=CC=CC(OC3=NC=C(Br)C=N3)=C12
C15H13BrF2N2O2
null
null
5-bromo-2-{[3-(2,2-difluoroethoxy)-2,3-dihydro-1H-inden-4-yl]oxy}pyrimidine
null
null
null
InChI=1S/C19H15ClF3N3O3/c1-11(6-19(21,22)23)5-18(9-24)10-28-16(27)13-3-2-4-14(15(13)18)29-17-25-7-12(20)8-26-17/h2-4,7-8,11H,5-6,10H2,1H3
ACMGVMPCEDIXII-UHFFFAOYSA-N
CC(CC(F)(F)F)CC1(COC(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12)C#N
C19H15ClF3N3O3
null
null
5-[(5-chloropyrimidin-2-yl)oxy]-1-oxo-4-(4,4,4-trifluoro-2-methylbutyl)-3,4-dihydro-1H-2-benzopyran-4-carbonitrile
null
null
null
InChI=1S/4C40H48O8.3C20H26N2.14CH4O.6BrH.H2O/c4*1-5-9-21-25-13-27(35(43)17-33(25)41)22(10-6-2)29-15-31(39(47)19-37(29)45)24(12-8-4)32-16-30(38(46)20-40(32)48)23(11-7-3)28-14-26(21)34(42)18-36(28)44;3*1-3-7-19(8-4-1)17-21-11-14-22(15-12-21,16-13-21)18-20-9-5-2-6-10-20;14*1-2;;;;;;;/h4*13-24,41-48H,5-12H2,1-4H3;3*1-10H,1...
ACMJBVQPGTVVSN-UFXWUUHNSA-H
[Br-].[Br-].[Br-].[Br-].[Br-].[Br-].C(C1=CC=CC=C1)[N+]12CC[N+](CC3=CC=CC=C3)(CC1)CC2.C(C1=CC=CC=C1)[N+]12CC[N+](CC3=CC=CC=C3)(CC1)CC2.C(C1=CC=CC=C1)[N+]12CC[N+](CC3=CC=CC=C3)(CC1)CC2.O.CCC[C@H]1C2=CC([C@@H](CCC)C3=CC([C@@H](CCC)C4=C(O)C=C(O)C(=C4)[C@@H](CCC)C4=C(O)C=C(O)C1=C4)=C(O)C=C3O)=C(O)C=C2O.CCC[C@H]1C2=CC([C@@H]...
C234H328Br6N6O47
null
null
tetrakis((2s,8s,14s,20s)-2,8,14,20-tetrapropylpentacyclo[19.3.1.1³,⁷.1⁹,¹³.1¹⁵,¹⁹]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaen-4,6,10,12,16,18,22,24-octol) tris(1,4-dibenzyl-1,4-diazabicyclo[2.2.2]octane-1,4-diium) tetradecakis(methanol) hydrate hexabromide
null
null
null
InChI=1S/C15H15FN2O4S/c1-3-4-8-22-17-9-12-6-5-7-14(18-12)23-13(10-21-11-16)15(19)20-2/h5-7,9-10H,8,11H2,1-2H3
ACMOOTANJXWAOC-UHFFFAOYSA-N
COC(=O)C(SC1=CC=CC(C=NOCC#CC)=N1)=COCF
C15H15FN2O4S
null
null
methyl 2-[(6-{[(but-2-yn-1-yloxy)imino]methyl}pyridin-2-yl)sulfanyl]-3-(fluoromethoxy)prop-2-enoate
null
null
null
InChI=1S/C21H14F3N7S2/c22-21(23,24)14-8-6-13(7-9-14)11-32-20-30-29-19(33-20)28-17-16-10-27-31(18(16)26-12-25-17)15-4-2-1-3-5-15/h1-10,12H,11H2,(H,25,26,28,29)
ACMRGTHMRCMABE-UHFFFAOYSA-N
FC(F)(F)C1=CC=C(CSC2=NN=C(NC3=C4C=NN(C4=NC=N3)C3=CC=CC=C3)S2)C=C1
C21H14F3N7S2
null
null
N-{1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-5-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,3,4-thiadiazol-2-amine
null
null
null
InChI=1S/C23H16ClN3O2S/c24-19-7-11-23-22(15-19)18(12-14-26-23)16-27-30(28,29)21-9-5-17(6-10-21)4-8-20-3-1-2-13-25-20/h1-3,5-7,9-15,27H,16H2
ACMSMDOWXBGXMB-UHFFFAOYSA-N
ClC1=CC2=C(C=C1)N=CC=C2CN[S](=O)(=O)C1=CC=C(C=C1)C#CC1=CC=CC=N1
C23H16ClN3O2S
null
null
N-[(6-chloroquinolin-4-yl)methyl]-4-[2-(pyridin-2-yl)ethynyl]benzene-1-sulfonamide
null
null
null
InChI=1S/C79H133N21O25/c1-36(2)24-47(80)66(111)91-51(26-38(5)6)71(116)93-52(27-39(7)8)72(117)92-50(25-37(3)4)67(112)85-33-60(107)88-43(14)78(123)100-23-17-18-56(100)75(120)95-53(28-40(9)10)73(118)94-54(29-46-30-82-35-86-46)74(119)89-48(19-21-57(81)104)70(115)98-64(45(16)103)77(122)99-63(44(15)102)76(121)90-49(20-22-61(...
ACMSZJCGXJSSFL-IMLJWCKDSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O
C79H133N21O25
null
null
(4S)-4-[(2S,3R)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]-4-methylpentanamido]acetamido}propanoyl]pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanamido]-3-...
null
null
null
InChI=1S/5CH4/h5*1H4/p+1
ACMZRANEAULGLA-UHFFFAOYSA-O
[H+].C.C.C.C.C
C5H21
[H+].C.C.C.C.C
hydron;methane
hydrogen pentakis(methane)
null
null
null
InChI=1S/C13H12N2O3/c1-15-11-6-8(7-14)13(17,18-11)10-5-3-2-4-9(10)12(15)16/h2-5,8,11,17H,6H2,1H3
ACNCAAGOKDSNCF-UHFFFAOYSA-N
CN1C2CC(C#N)C(O)(O2)C2=CC=CC=C2C1=O
C13H12N2O3
CN1C2CC(C#N)C(O)(O2)C2=CC=CC=C2C1=O
null
1-hydroxy-9-methyl-8-oxo-13-oxa-9-azatricyclo[8.2.1.0²,⁷]trideca-2,4,6-triene-12-carbonitrile
null
null
null
InChI=1S/C25H23F8NS2/c1-22(14-5-2-6-15-22)36-21(34-20-8-4-3-7-19(20)24(28,29)30)13-16-35-18-11-9-17(10-12-18)23(26,27)25(31,32)33/h3-4,7-13,16H,2,5-6,14-15H2,1H3/b16-13+,34-21?
ACNCRWXVHDHTBN-WHGMSWCUSA-N
CC1(CCCCC1)SC(\C=C\SC1=CC=C(C=C1)C(F)(F)C(F)(F)F)=NC1=C(C=CC=C1)C(F)(F)F
C25H23F8NS2
null
null
(2E)-1-[(1-methylcyclohexyl)sulfanyl]-3-{[4-(1,1,2,2,2-pentafluoroethyl)phenyl]sulfanyl}-N-[2-(trifluoromethyl)phenyl]prop-2-en-1-imine
null
null
null
InChI=1S/C29H38N2O2/c1-2-3-4-5-6-8-14-25-16-18-26(19-17-25)23-33-27-21-28(31-22-27)29(32)30-20-11-15-24-12-9-7-10-13-24/h7,9-10,12-13,16-19,27-28,31H,2-6,11,15,20-23H2,1H3,(H,30,32)/t27-,28+/m1/s1
ACNCXIPSAZWXHL-IZLXSDGUSA-N
CCCCCCC#CC1=CC=C(C=C1)CO[C@@H]2C[C@H](NC2)C(=O)NCCCC3=CC=CC=C3
C29H38N2O2
CCCCCCC#CC1=CC=C(C=C1)COC2CC(NC2)C(=O)NCCCC3=CC=CC=C3
(2S,4R)-4-[(4-oct-1-ynylphenyl)methoxy]-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
(2S,4R)-4-{[4-(oct-1-yn-1-yl)phenyl]methoxy}-N-(3-phenylpropyl)pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C18H22N2O3/c1-5-9-23-18(22)15-11-19-16(20(12(2)3)17(15)21)14-8-6-7-13(4)10-14/h6-8,10-12H,5,9H2,1-4H3
ACNDVEHXDXJEFI-UHFFFAOYSA-N
CCCOC(=O)C1=CN=C(N(C(C)C)C1=O)C1=CC(C)=CC=C1
C18H22N2O3
null
null
propyl 2-(3-methylphenyl)-6-oxo-1-(propan-2-yl)-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C9H14N2O10/c12-5(2-20-10(13)14)1-17-6-3-18-9-7(21-11(15)16)4-19-8(6)9/h5-9,12H,1-4H2
ACNFFUXSHCSFRH-UHFFFAOYSA-N
OC(COC1COC2C(COC12)O[N](=O)=O)CO[N](=O)=O
C9H14N2O10
null
null
6-[2-hydroxy-3-(nitrooxy)propoxy]-hexahydrofuro[3,2-b]furan-3-yl nitrate
null
null
null
InChI=1S/C24H20Cl2N8O2S/c1-14-15-4-3-7-27-22(15)34(30-14)12-19(35)32-8-10-33(11-9-32)24-28-18(13-37-24)21-29-23(36-31-21)20-16(25)5-2-6-17(20)26/h2-7,13H,8-12H2,1H3
ACNNTWBMWQWIHA-UHFFFAOYSA-N
CC1=NN(CC(=O)N2CCN(CC2)C2=NC(=CS2)C2=NOC(=N2)C2=C(Cl)C=CC=C2Cl)C2=NC=CC=C12
C24H20Cl2N8O2S
null
null
1-(4-{4-[5-(2,6-dichlorophenyl)-1,2,4-oxadiazol-3-yl]-1,3-thiazol-2-yl}piperazin-1-yl)-2-{3-methyl-1H-pyrazolo[3,4-b]pyridin-1-yl}ethan-1-one
null
null
null
InChI=1S/C15H14ClN3O5S/c1-15(6-3-7-19(20)21)13-11(4-2-5-12(13)25(22)24-15)23-14-17-8-10(16)9-18-14/h2,4-5,8-9H,3,6-7H2,1H3
ACNOEHNESGJYFW-UHFFFAOYSA-N
CC1(CCC[N](=O)=O)O[S](=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C15H14ClN3O5S
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-methyl-3-(3-nitropropyl)-3H-2,1λ⁴-benzoxathiol-1-one
null
null
null
InChI=1S/C29H32F3N5O3/c1-4-6-17-40-33-27(21-11-8-7-9-12-21)22-15-16-26(24(18-22)29(30,31)32)39-19-23-20(5-2)13-10-14-25(23)37-28(38)36(3)34-35-37/h4,10-11,13-16,18H,1,5-9,12,17,19H2,2-3H3
ACNOPRAKKGKZAR-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCCC=C)C1=CCCCC1)C(F)(F)F
C29H32F3N5O3
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(C=C(C=C1)C(=NOCCC=C)C1=CCCCC1)C(F)(F)F
null
1-{2-[(4-{[(but-3-en-1-yloxy)imino](cyclohex-1-en-1-yl)methyl}-2-(trifluoromethyl)phenoxy)methyl]-3-ethylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H40N8O9/c1-11(2)8-15(23(39)40)31-20(36)12(3)29-22(38)14(5-7-17(26)33)30-19(35)10-27-18(34)9-28-21(37)13(24)4-6-16(25)32/h11-15H,4-10,24H2,1-3H3,(H2,25,32)(H2,26,33)(H,27,34)(H,28,37)(H,29,38)(H,30,35)(H,31,36)(H,39,40)/t12-,13-,14-,15-/m0/s1
ACNPCZINFDLCDB-AJNGGQMLSA-N
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCC(N)=O)C(O)=O
C23H40N8O9
null
null
(2S)-2-[(2S)-2-[(2S)-2-(2-{2-[(2S)-2-amino-4-carbamoylbutanamido]acetamido}acetamido)-4-carbamoylbutanamido]propanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C26H25F2N9OS/c1-4-16-11-21(37(34-16)17-7-5-6-15(10-17)25-32-33-26(29)39-25)24(38)31-23-19(27)12-18(13-20(23)28)36-9-8-30-22(36)14-35(2)3/h5-13H,4,14H2,1-3H3,(H2,29,33)(H,31,38)
ACNQCFNQGCQNIX-UHFFFAOYSA-N
CCC1=NN(C(=C1)C(=O)NC1=C(F)C=C(C=C1F)N1C=CN=C1CN(C)C)C1=CC(=CC=C1)C1=NN=C(N)S1
C26H25F2N9OS
null
null
1-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-N-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2,6-difluorophenyl)-3-ethyl-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C10H14O3S/c1-10(2,6-11)8-5-4-7(14-8)9(12)13-3/h4-5,11H,6H2,1-3H3
ACNSROARLRIDDM-UHFFFAOYSA-N
COC(=O)C1=CC=C(S1)C(C)(C)CO
C10H14O3S
CC(C)(CO)C1=CC=C(S1)C(=O)OC
methyl 5-(1-hydroxy-2-methylpropan-2-yl)thiophene-2-carboxylate
methyl 5-(1-hydroxy-2-methylpropan-2-yl)thiophene-2-carboxylate
null
{"ca":2,"ep":2,"in":1,"jp":2,"us":2,"wo":2}
null
InChI=1S/C19H19ClN2O2/c1-3-12-8-14(18(23)15(20)9-12)17-10-16(21-19(24)22-17)13-6-4-11(2)5-7-13/h4-9,16,23H,3,10H2,1-2H3,(H,21,24)
ACNVPLAYKYUJMZ-UHFFFAOYSA-N
CCC1=CC(Cl)=C(O)C(=C1)C1=NC(=O)NC(C1)C1=CC=C(C)C=C1
C19H19ClN2O2
null
null
4-(3-chloro-5-ethyl-2-hydroxyphenyl)-6-(4-methylphenyl)-1,2,5,6-tetrahydropyrimidin-2-one
null
null
null
InChI=1S/C17H24O5/c1-9-6-14-12(10(2)16(20)22-14)7-17(8-18)13(9)4-5-15(17)21-11(3)19/h9,12-15,18H,2,4-8H2,1,3H3/t9-,12+,13-,14+,15-,17+/m0/s1
ACNXNUFAMRWFQW-AZQFOKQKSA-N
C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CC[C@@H]3OC(=O)C)CO)C(=C)C(=O)O2
C17H24O5
CC1CC2C(CC3(C1CCC3OC(=O)C)CO)C(=C)C(=O)O2
[(3aR,5S,5aS,8S,8aS,9aR)-8a-(hydroxymethyl)-5-methyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,7-b]furan-8-yl] acetate
(3aR,4aS,5S,7aS,8S,9aR)-4a-(hydroxymethyl)-8-methyl-3-methylidene-2-oxo-dodecahydroazuleno[6,5-b]furan-5-yl acetate
{"alternativeParents":["CHEMONTID:0002873","CHEMONTID:0001245","CHEMONTID:0000346","CHEMONTID:0002648","CHEMONTID:0003626","CHEMONTID:0004140","CHEMONTID:0000286","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0002046","intermediateNodes":["CHEMONTID:0001543"],"kingdom":"CHEMONTI...
null
null
InChI=1S/2C18H20N4O3S2.Ni/c2*1-4-22(5-2)13-7-9-15(17(11-13)27(23,24)25)20-21-18-19-14-8-6-12(3)10-16(14)26-18;/h2*6-11H,4-5H2,1-3H3,(H,23,24,25);/q;;+2/p-2
ACOCLWDZHRGQMT-UHFFFAOYSA-L
CCN(CC)C1=CC=C2C(=C1)[S](=O)(=O)[O-][Ni++]1345[O-][S](=O)(=O)C6=CC(=CC=C6[N]1=NC1=[N]3C3=CC=C(C)C=C3S1)N(CC)CC.CC1=CC=C3C(SC(N=[N]24)=[N]53)=C1 |c:7,9,23,25,29,31,39,51,62,t:5,21,34,36,49,56,59,(14.75,17.61,;13.59,16.94,;12.42,17.61,;12.42,18.96,;13.59,19.63,;11.26,16.94,;9.71,16.97,;8.92,15.64,;9.66,14.29,;11.21,14.26...
C36H38N8NiO6S4
null
null
null
null
null
null
InChI=1S/C29H38N2O2/c1-23(2)27(30)19-26-15-16-28(29(20-26)33-18-10-17-32-3)31(21-24-11-6-4-7-12-24)22-25-13-8-5-9-14-25/h4-9,11-16,20,23,27H,10,17-19,21-22,30H2,1-3H3
ACODLHZSWCZDJG-UHFFFAOYSA-N
CC(C)C(CC1=CC(=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)OCCCOC)N
C29H38N2O2
CC(C)C(CC1=CC(=C(C=C1)N(CC2=CC=CC=C2)CC3=CC=CC=C3)OCCCOC)N
4-(2-amino-3-methylbutyl)-N,N-dibenzyl-2-(3-methoxypropoxy)aniline
4-(2-amino-3-methylbutyl)-N,N-dibenzyl-2-(3-methoxypropoxy)aniline
null
null
null
InChI=1S/C26H40N2O6/c1-25(2,3)34-24(30)28-11-9-26(10-12-28)18-27(19-26)17-21(16-23(29)32-5)20-7-6-8-22(15-20)33-14-13-31-4/h6-8,15,21H,9-14,16-19H2,1-5H3/t21-/m1/s1
ACODXMBUMSOAFB-OAQYLSRUSA-N
COCCOC1=CC=CC(=C1)[C@@H](CN1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C)CC(=O)OC
C26H40N2O6
COCCOC1=CC=CC(=C1)C(CN1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C)CC(=O)OC
null
tert-butyl 2-[(2S)-4-methoxy-2-[3-(2-methoxyethoxy)phenyl]-4-oxobutyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
null
null
null
InChI=1S/C27H37NS2/c1-5-9-11-16-25(8-4)30-27(28-24-14-12-10-13-15-24)19-20-29-26-18-17-22(6-2)23(7-3)21-26/h10,12-15,17-21,25H,5-9,11,16H2,1-4H3/b20-19+,28-27?
ACOHZFNONQMXRD-ODQLQXAXSA-N
CCCCCC(CC)SC(\C=C\SC1=CC(CC)=C(CC)C=C1)=NC1=CC=CC=C1
C27H37NS2
null
null
(2E)-3-[(3,4-diethylphenyl)sulfanyl]-1-(octan-3-ylsulfanyl)-N-phenylprop-2-en-1-imine
null
null
null
InChI=1S/C21H23IN2O6/c1-21(2)10-11-7-8-12(27-4)9-13(11)14(17(21)28-5)15-16(30-20(26)29-6)18(22)23-24(3)19(15)25/h7-9H,10H2,1-6H3
ACOMLRUFAVXDEZ-UHFFFAOYSA-N
COC(=O)OC1=C(C(=O)N(C)N=C1I)C1=C(OC)C(C)(C)CC2=CC=C(OC)C=C12
C21H23IN2O6
null
null
5-(2,7-dimethoxy-3,3-dimethyl-3,4-dihydronaphthalen-1-yl)-3-iodo-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C18H16F3N3O4S/c19-13-6-11(7-14(20)17(13)21)23-18(25)10-1-2-15-16(5-10)29(26,27)24-4-3-22-8-12(24)9-28-15/h1-2,5-7,12,22H,3-4,8-9H2,(H,23,25)
ACOONSDCTWWLQL-UHFFFAOYSA-N
C1CN2C(CN1)COC3=C(S2(=O)=O)C=C(C=C3)C(=O)NC4=CC(=C(C(=C4)F)F)F
C18H16F3N3O4S
C1CN2C(CN1)COC3=C(S2(=O)=O)C=C(C=C3)C(=O)NC4=CC(=C(C(=C4)F)F)F
11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
2,2-dioxo-N-(3,4,5-trifluorophenyl)-9-oxa-2λ⁶-thia-1,13-diazatricyclo[9.4.0.0³,⁸]pentadeca-3,5,7-triene-5-carboxamide
null
null
null
InChI=1S/C21H30ClN7O10S/c1-20(2,3)38-18(32)24-21(4,5)15(31)36-14(13(30)39-26(6)7)37-19(33)28-9-8-27(17(28)25-29(34)35)11-12-10-23-16(22)40-12/h10,14H,8-9,11H2,1-7H3,(H,24,32)/b25-17+
ACPAGIVAOMAKGC-KOEQRZSOSA-N
CN(C)OC(=O)C(OC(=O)N1CCN(CC2=CN=C(Cl)S2)\C1=N/[N](=O)=O)OC(=O)C(C)(C)NC(=O)OC(C)(C)C
C21H30ClN7O10S
CN(C)OC(=O)C(OC(=O)N1CCN(CC2=CN=C(Cl)S2)C1=NN(=O)=O)OC(=O)C(C)(C)NC(=O)OC(C)(C)C
null
1-[(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitroimino)imidazolidine-1-carbonyloxy]-2-[(dimethylamino)oxy]-2-oxoethyl 2-{[(tert-butoxy)carbonyl]amino}-2-methylpropanoate
null
null
null
InChI=1S/C16H16ClIS/c1-2-12-4-3-5-14(10-12)19-15-7-6-13(8-9-18)16(17)11-15/h3-7,10-11H,2,8-9H2,1H3
ACPBDUJTVOSWLI-UHFFFAOYSA-N
CCC1=CC(=CC=C1)SC2=CC(=C(C=C2)CCI)Cl
C16H16ClIS
CCC1=CC(=CC=C1)SC2=CC(=C(C=C2)CCI)Cl
2-chloro-4-(3-ethylphenyl)sulfanyl-1-(2-iodoethyl)benzene
2-chloro-4-[(3-ethylphenyl)sulfanyl]-1-(2-iodoethyl)benzene
null
{"tw":3,"jp":6,"wo":2,"ep":3,"ca":3,"us":7}
null
InChI=1S/C21H28O4/c1-20-9-7-17-15(16(20)4-5-18(20)23)3-2-13-12-14(22)6-10-21(13,17)11-8-19(24)25/h8,11-12,15-18,23H,2-7,9-10H2,1H3,(H,24,25)/t15-,16-,17-,18-,20-,21+/m0/s1
ACPDOJCNRNCOJC-JPRZGNOKSA-N
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C=CC(O)=O
C21H28O4
[H]C12CCC(O)C1(C)CCC1([H])C2([H])CCC2=CC(=O)CCC12C=CC(O)=O
null
3-[(1S,3aS,3bR,9aS,9bS,11aS)-1-hydroxy-11a-methyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-9a-yl]prop-2-enoic acid
null
null
null
InChI=1S/C14H10F3N5O/c1-8-3-18-5-11(13-21-7-23-22-13)10(8)2-9-4-20-12(6-19-9)14(15,16)17/h3-7H,2H2,1H3
ACPFIJCYWCAFOD-UHFFFAOYSA-N
CC1=C(CC2=NC=C(N=C2)C(F)(F)F)C(=CN=C1)C1=NOC=N1
C14H10F3N5O
null
null
2-{[3-methyl-5-(1,2,4-oxadiazol-3-yl)pyridin-4-yl]methyl}-5-(trifluoromethyl)pyrazine
null
null
null
InChI=1S/C23H17BrF2N4O5/c1-4-13-6-5-7-17(30-23(31)29(2)27-28-30)15(13)11-33-18-9-8-14(10-16(18)24)20-19(32-3)12-34-21(20)35-22(25)26/h1,5-10,12,22H,11H2,2-3H3
ACPHVEIQYBWBRH-UHFFFAOYSA-N
COC1=COC(OC(F)F)=C1C1=CC(Br)=C(OCC2=C(C=CC=C2C#C)N2N=NN(C)C2=O)C=C1
C23H17BrF2N4O5
null
null
1-[2-({2-bromo-4-[2-(difluoromethoxy)-4-methoxyfuran-3-yl]phenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H45N7O3S2/c1-25-23-32(41-40-25)37-34-33(46-2)35(42-20-17-26(18-21-42)19-22-43-28-9-6-10-29(43)12-11-28)39-36(38-34)47-30-13-15-31(16-14-30)48(44,45)24-27-7-4-3-5-8-27/h3-5,7-8,13-16,23,26,28-29H,6,9-12,17-22,24H2,1-2H3,(H2,37,38,39,40,41)
ACPJDMHBSOVGEA-UHFFFAOYSA-N
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=CC=C(C=C3)S(=O)(=O)CC4=CC=CC=C4)N5CCC(CC5)CCN6C7CCCC6CC7)OC
C36H45N7O3S2
CC1=CC(=NN1)NC2=C(C(=NC(=N2)SC3=CC=C(C=C3)S(=O)(=O)CC4=CC=CC=C4)N5CCC(CC5)CCN6C7CCCC6CC7)OC
6-[4-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-1-yl]-2-(4-benzylsulfonylphenyl)sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
6-[4-(2-{8-azabicyclo[3.2.1]octan-8-yl}ethyl)piperidin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-[(4-phenylmethanesulfonylphenyl)sulfanyl]pyrimidin-4-amine
null
null
null
InChI=1S/C20H25FN2O3/c1-19(2,3)26-18(24)23-8-6-20(7-9-23)11-15(13-25-20)16-10-14(12-22)4-5-17(16)21/h4-5,10,15H,6-9,11,13H2,1-3H3
ACPKKEDSKUGEIO-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CO2)C3=C(C=CC(=C3)C#N)F
C20H25FN2O3
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CO2)C3=C(C=CC(=C3)C#N)F
tert-butyl 3-(5-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
tert-butyl 3-(5-cyano-2-fluorophenyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
null
null
null
InChI=1S/C76H112N20O25S2/c1-38(2)61(75(120)121)96-72(117)53(32-60(106)107)92-69(114)48(24-27-123-5)89-73(118)55(37-122)94-70(115)51(28-41-12-7-6-8-13-41)85-56(101)33-82-65(110)50(30-43-18-22-45(100)23-19-43)93-74(119)62(40(4)98)95-58(103)35-84-66(111)54(36-97)86-57(102)34-83-64(109)49(29-42-16-20-44(99)21-17-42)90-68(1...
ACPMVCALMZKNAA-BBEMSBDDSA-N
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)C)C(O)=O
C76H112N20O25S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-aminopropanamido]hexanamido]-3-carboxypropanamido]-5-carbamimidamidopentanamido]-3-(4-hydroxyphenyl)propanamido]acetamido}-3-hydroxypropanamido]acetamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)pr...
null
null
null
InChI=1S/C29H32F2N6O5S/c1-35-28(41)23-25(39)24(38)20(27-34-33-22(43-27)11-18-3-4-19(30)12-21(18)31)14-37(23)36(2)29(35)8-5-17(6-9-29)26(40)32-13-16-7-10-42-15-16/h3-4,12,14,16-17,39H,5-11,13,15H2,1-2H3,(H,32,40)/t16?,17-,29+
ACPRXHWZSYCWAK-ZFTZLREYSA-N
CN1N2C=C(C3=NN=C(CC4=C(F)C=C(F)C=C4)S3)C(=O)C(O)=C2C(=O)N(C)[C@]11CC[C@@H](CC1)C(=O)NCC1CCOC1
C29H32F2N6O5S
null
null
(1s,4s)-7'-{5-[(2,4-difluorophenyl)methyl]-1,3,4-thiadiazol-2-yl}-5'-hydroxy-1',3'-dimethyl-4',6'-dioxo-N-[(oxolan-3-yl)methyl]-1',3',4',6'-tetrahydrospiro[cyclohexane-1,2'-pyrido[2,1-f][1,2,4]triazine]-4-carboxamide
null
null
null
InChI=1S/C20H18ClNO2/c21-15-11-9-14(10-12-15)18-17-8-4-5-13-22(19(17)24-20(18)23)16-6-2-1-3-7-16/h1-3,6-7,9-12,19H,4-5,8,13H2
ACPSFNOPTXWEJV-UHFFFAOYSA-N
ClC1=CC=C(C=C1)C1=C2CCCCN(C2OC1=O)C1=CC=CC=C1
C20H18ClNO2
null
null
3-(4-chlorophenyl)-8-phenyl-2H,4H,5H,6H,7H,8H,8aH-furo[2,3-b]azepin-2-one
null
null
null
InChI=1S/C25H27FN4O4S/c1-5-8-16-9-7-10-21(30-25(31)29(3)27-28-30)19(16)15-33-22-12-11-17(13-20(22)26)18-14-23(35-4)34-24(18)32-6-2/h7,9-14H,5-6,8,15H2,1-4H3
ACPUVIUXRNPMBF-UHFFFAOYSA-N
CCCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(F)C=C(C=C1)C1=C(OCC)OC(SC)=C1
C25H27FN4O4S
null
null
1-[2-({4-[2-ethoxy-5-(methylsulfanyl)furan-3-yl]-2-fluorophenoxy}methyl)-3-propylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C24H26ClF4NS2/c1-4-15(3)20(5-2)32-22(30-19-9-7-6-8-18(19)25)12-13-31-21-14-16(23(26)27)10-11-17(21)24(28)29/h6-15,20,23-24H,4-5H2,1-3H3/b13-12+,30-22?
ACPVTEYGPDDZDY-ZFXVZBQKSA-N
CCC(C)C(CC)SC(\C=C\SC1=C(C=CC(=C1)C(F)F)C(F)F)=NC1=C(Cl)C=CC=C1
C24H26ClF4NS2
null
null
(2E)-3-{[2,5-bis(difluoromethyl)phenyl]sulfanyl}-N-(2-chlorophenyl)-1-[(4-methylhexan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C17H36O3Si2/c1-13(2)16(3,4)22(10,11)15-14(20-21(7,8)9)12-18-17(5,6)19-15/h12-13,15H,1-11H3/t15-/m0/s1
ACQBRXOTYSBANK-HNNXBMFYSA-N
CC(C)C(C)(C)[Si](C)(C)[C@@H]1OC(C)(C)OC=C1O[Si](C)(C)C
C17H36O3Si2
null
null
{[(4S)-4-[(2,3-dimethylbutan-2-yl)dimethylsilyl]-2,2-dimethyl-2,4-dihydro-1,3-dioxin-5-yl]oxy}trimethylsilane
null
null
null
InChI=1S/C30H48N6O4S/c1-23-21-25(35(3)29(32)38)22-24(2)26(23)14-20-41(39,40)36-18-15-30(16-19-36)28(37)33-27(34-30)13-11-9-7-5-4-6-8-10-12-17-31/h14,20-22H,4-13,15-19,31H2,1-3H3,(H2,32,38)(H,33,34,37)/b20-14+
ACQCUXBZIJMVSG-XSFVSMFZSA-N
CN(C(N)=O)C1=CC(C)=C(\C=C\[S](=O)(=O)N2CCC3(CC2)NC(CCCCCCCCCCCN)=NC3=O)C(C)=C1
C30H48N6O4S
CN(C(N)=O)C1=CC(C)=C(C=CS(=O)(=O)N2CCC3(CC2)NC(CCCCCCCCCCCN)=NC3=O)C(C)=C1
1-[4-[(E)-2-[[2-(11-aminoundecyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethenyl]-3,5-dimethylphenyl]-1-methylurea
1-{4-[(E)-2-{[2-(11-aminoundecyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]sulfonyl}ethenyl]-3,5-dimethylphenyl}-1-methylurea
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000060","CHEMONTID:0001935","CHEMONTID:0004209","CHEMONTID:0000037","CHEMONTID:0000195","CHEMONTID:0001585","CHEMONTID:0004439","CHEMONTID:0001402","CHEMONTID:0001157","CHEMONTID:0000517","CHEMONTID:0003633","CHEMONTID:0004139","CHEMONTID:0001045","CHEMONTID:000...
{"ep":3,"us":4}
null
InChI=1S/C11H10F3N5O2/c1-6-2-4-15-8(20-6)7-3-5-19(17-7)10-16-9(21-18-10)11(12,13)14/h3,5-6H,2,4H2,1H3
ACQFBXFLJKICMX-UHFFFAOYSA-N
CC1CCN=C(O1)C1=NN(C=C1)C1=NOC(=N1)C(F)(F)F
C11H10F3N5O2
null
null
6-methyl-2-{1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-pyrazol-3-yl}-5,6-dihydro-4H-1,3-oxazine
null
null
null
InChI=1S/C23H19ClN2O3S/c1-29-18-8-10-19(11-9-18)30(27,28)22-15-25-21-12-7-17(24)13-20(21)23(22)26-14-16-5-3-2-4-6-16/h2-13,15H,14H2,1H3,(H,25,26)
ACQISXKBKDKDSB-UHFFFAOYSA-N
COC1=CC=C(C=C1)S(=O)(=O)C2=CN=C3C=CC(=CC3=C2NCC4=CC=CC=C4)Cl
C23H19ClN2O3S
COC1=CC=C(C=C1)S(=O)(=O)C2=CN=C3C=CC(=CC3=C2NCC4=CC=CC=C4)Cl
N-benzyl-6-chloro-3-(4-methoxyphenyl)sulfonylquinolin-4-amine
N-benzyl-6-chloro-3-(4-methoxybenzenesulfonyl)quinolin-4-amine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004008","CHEMONTID:0004233","CHEMONTID:0000185","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0002673","CHEMONTID:0000128","CHEMONTID:0002458","CHEMONTID:0000283","CHEMONTID:0003899","CHEMONTID:0001030","CHEMONTID:0000505","CHEMONTID:000...
{"wo":1,"ep":1,"us":1}
null
InChI=1S/C19H13F5N4O3S/c1-2-32(30,31)18-16(26-13-7-6-10(15(20)21)8-27(13)18)28-9-25-14-11(17(28)29)4-3-5-12(14)19(22,23)24/h3-9,15H,2H2,1H3
ACQNKSZYPPSHSQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C(F)F)N1C=NC2=C(C=CC=C2C1=O)C(F)(F)F
C19H13F5N4O3S
null
null
3-[6-(difluoromethyl)-3-(ethanesulfonyl)imidazo[1,2-a]pyridin-2-yl]-8-(trifluoromethyl)-3,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C19H14Cl2F3N3O3/c1-2-11-4-3-5-13(17(21)28)14(11)10-29-16-6-7-27(26-16)15-8-12(20)9-25-18(15)30-19(22,23)24/h3-9H,2,10H2,1H3
ACQNTIZBWVOZJE-UHFFFAOYSA-N
CCC1=CC=CC(C(Cl)=O)=C1COC1=NN(C=C1)C1=C(OC(F)(F)F)N=CC(Cl)=C1
C19H14Cl2F3N3O3
null
null
2-[({1-[5-chloro-2-(trifluoromethoxy)pyridin-3-yl]-1H-pyrazol-3-yl}oxy)methyl]-3-ethylbenzoyl chloride
null
null
null
InChI=1S/C20H18F4N2O4/c1-4-29-19(28)30-15-9-25-26(3)18(27)17(15)16-12-6-5-11(20(22,23)24)8-13(12)10(2)7-14(16)21/h5-6,8-10H,4,7H2,1-3H3
ACQQOSDSZQHQSH-UHFFFAOYSA-N
CCOC(=O)OC1=C(C(=O)N(C)N=C1)C1=C(F)CC(C)C2=CC(=CC=C12)C(F)(F)F
C20H18F4N2O4
null
null
ethyl 5-[2-fluoro-4-methyl-6-(trifluoromethyl)-3,4-dihydronaphthalen-1-yl]-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl carbonate
null
null
null
InChI=1S/C17H10F7IN6O5S2/c1-2-37(33,34)13-12(27-10-5-8(25)7-26-30(10)13)31-14(32)29-4-3-9(6-11(29)28-31)38(35,36)17(23,24)15(18,19)16(20,21)22/h3-7H,2H2,1H3
ACQUHLSNSNKJTF-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=C(I)C=NN12)N1N=C2C=C(C=CN2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)C(F)(F)F
C17H10F7IN6O5S2
null
null
2-[3-(ethanesulfonyl)-7-iodoimidazo[1,2-b]pyridazin-2-yl]-7-(1,1,2,2,3,3,3-heptafluoropropanesulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
null
null
null
InChI=1S/C26H27F3N2O4S/c1-15(2)31-14-21(25(33)30-13-18-9-10-22(16(3)11-18)36(5,34)35)24(32)23(17(31)4)19-7-6-8-20(12-19)26(27,28)29/h6-12,14-15H,13H2,1-5H3,(H,30,33)
ACQVLWOFYLRUQS-UHFFFAOYSA-N
CC1=C(C=CC(=C1)CNC(=O)C2=CN(C(=C(C2=O)C3=CC(=CC=C3)C(F)(F)F)C)C(C)C)S(=O)(=O)C
C26H27F3N2O4S
Cc1cc(CNC(=O)c2cn(C(C)C)c(C)c(-c3cccc(C(F)(F)F)c3)c2=O)ccc1S(C)(=O)=O
6-methyl-N-[(3-methyl-4-methylsulfonylphenyl)methyl]-4-oxo-1-propan-2-yl-5-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
N-[(4-methanesulfonyl-3-methylphenyl)methyl]-6-methyl-4-oxo-1-(propan-2-yl)-5-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004551","CHEMONTID:0004233","CHEMONTID:0002253","CHEMONTID:0000367","CHEMONTID:0004152","CHEMONTID:0001091","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000505","CHEMONTID:0003487","CHEMONTID:0001663","CHEMONTID:0004139","CHEMONTID:0001517","CHEMONTID:000...
{"wo":1,"ep":1,"us":3}
null
InChI=1S/C34H36F2N6O3/c1-7-20-22(35)12-11-19-9-8-10-21(24(19)20)27-26(36)29-25-30(38-32(44)42(29)16-34(4,17-43)40(5)6)41-15-33(3)14-13-23(39-33)28(41)18(2)45-31(25)37-27/h1,8-12,18,23,28,39,43H,13-17H2,2-6H3/t18-,23-,28+,33+,34?/m0/s1/i3D3
ACQWRZGFRGMINM-GDBZFUPLSA-N
[H][C@]12CC[C@](CN3C4=NC(=O)N(CC(C)(CO)N(C)C)C5=C4C(O[C@@H](C)[C@]13[H])=NC(=C5F)C1=CC=CC3=C1C(C#C)=C(F)C=C3)(N2)C([2H])([2H])[2H]
C34H36F2N6O3
null
null
(4R,7S,8S,9S)-16-[2-(dimethylamino)-3-hydroxy-2-methylpropyl]-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-4-(²H₃)methyl-9-methyl-10-oxa-2,12,16,18,20-pentaazapentacyclo[9.7.1.1⁴,⁷.0²,⁸.0¹⁵,¹⁹]icosa-1(18),11,13,15(19)-tetraen-17-one
null
null
null
InChI=1S/C21H21NO4/c1-2-24-20-13-16(7-6-12-23)10-11-19(20)25-14-18-15-26-21(22-18)17-8-4-3-5-9-17/h3-11,13,15,23H,2,12,14H2,1H3/b7-6+
ACQYGPHRQVRHLA-VOTSOKGWSA-N
CCOC1=C(OCC2=COC(=N2)C2=CC=CC=C2)C=CC(\C=C\CO)=C1
C21H21NO4
CCOC1=C(OCC2=COC(=N2)C2=CC=CC=C2)C=CC(C=CCO)=C1
null
(2E)-3-{3-ethoxy-4-[(2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl}prop-2-en-1-ol
null
null
null
InChI=1S/C39H32F2O12/c1-3-34(42)49-20-6-18-47-28-14-10-25(11-15-28)37(44)51-30-8-5-9-31(24-30)52-39(46)27-22-32(40)36(33(41)23-27)53-38(45)26-12-16-29(17-13-26)48-19-7-21-50-35(43)4-2/h3-5,8-17,22-24H,1-2,6-7,18-21H2
ACQZPGMGDDCFKJ-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1OC(=O)C1=CC=C(OCCCOC(=O)C=C)C=C1)C(=O)OC1=CC(OC(=O)C2=CC=C(OCCCOC(=O)C=C)C=C2)=CC=C1
C39H32F2O12
FC1=CC(=CC(F)=C1OC(=O)C1=CC=C(OCCCOC(=O)C=C)C=C1)C(=O)OC1=CC(OC(=O)C2=CC=C(OCCCOC(=O)C=C)C=C2)=CC=C1
null
3-{4-[3-(prop-2-enoyloxy)propoxy]benzoyloxy}phenyl 3,5-difluoro-4-{4-[3-(prop-2-enoyloxy)propoxy]benzoyloxy}benzoate
null
null
null
InChI=1S/C77H127N29O16/c1-5-43(3)61(103-67(114)50(18-11-29-89-75(81)82)96-59(108)39-92-64(111)56(36-47-38-88-42-95-47)101-63(110)49(80)35-46-37-87-41-94-46)71(118)93-40-60(109)97-54(20-13-31-91-77(85)86)72(119)106-33-15-22-58(106)73(120)105-32-14-21-57(105)70(117)100-51(16-7-9-27-78)66(113)102-55(34-45-23-25-48(107)26-...
ACRCOBHHNBHOGO-RGUZCUOCSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H](N)CC1=CN=CN1)[C@@H](C)CC)C(O)=O
C77H127N29O16
null
null
(2S,3S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{[(2S)-1-[(2S)-1-[(2S)-2-{2-[(2S,3S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanamido]-3-(1H-imidazol-5-yl)propanamido]acetamido}-5-carbamimidamidopentanamido]-3-methylpentanamido]acetamido}-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyr...
null
null
null
InChI=1S/C20H22O6S2/c1-9-10(2)27(24)20-13(6-7-14(15(9)20)28(3,25)26)19(23)16-17(21)11-4-5-12(8-11)18(16)22/h6-7,9-12,21H,4-5,8H2,1-3H3
ACRDIJAOQOYYJO-UHFFFAOYSA-N
CC1C(C)[S](=O)C2=C(C=CC(=C12)[S](C)(=O)=O)C(=O)C1=C(O)C2CCC(C2)C1=O
C20H22O6S2
null
null
7-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-4-methanesulfonyl-2,3-dimethyl-2,3-dihydro-1λ⁴-benzothiophen-1-one
null
null
null
InChI=1S/C19H14BrN5O/c1-13-4-2-3-5-15(13)10-16(11-21)19-22-24-25(23-19)12-18(26)14-6-8-17(20)9-7-14/h2-10H,12H2,1H3/b16-10+
ACRFKKZIZJQDIT-MHWRWJLKSA-N
CC1=C(\C=C(/C#N)C2=NN(CC(=O)C3=CC=C(Br)C=C3)N=N2)C=CC=C1
C19H14BrN5O
null
null
(2E)-2-{2-[2-(4-bromophenyl)-2-oxoethyl]-2H-1,2,3,4-tetrazol-5-yl}-3-(2-methylphenyl)prop-2-enenitrile
null
null
null
InChI=1S/C14H21FN2O3S/c1-14(2)9-12(17(5)21(18,19)16(3)4)11-8-10(15)6-7-13(11)20-14/h6-8,12H,9H2,1-5H3
ACRNBOMYSFHOKT-UHFFFAOYSA-N
CN(C)[S](=O)(=O)N(C)C1CC(C)(C)OC2=CC=C(F)C=C12
C14H21FN2O3S
CN(C)S(=O)(=O)N(C)C1CC(C)(C)OC2=CC=C(F)C=C12
N-(dimethylsulfamoyl)-6-fluoro-N,2,2-trimethyl-3,4-dihydrochromen-4-amine
[(6-fluoro-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)(methyl)sulfamoyl]dimethylamine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000128","CHEMONTID:0001183","CHEMONTID:0002448","CHEMONTID:0001031","CHEMONTID:0004140","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["2,2-dimethyl-1-benzopyran","Alkyl aryl ether","Aryl fluoride","Aryl halide",...
{"ep":2,"us":1}
null
InChI=1S/C41H73N13O12/c1-22(2)18-25(43)34(59)50-27(11-8-16-46-41(44)45)36(61)51-26(10-6-7-15-42)35(60)52-28(13-14-33(57)58)37(62)53-29(19-23(3)4)39(64)54-17-9-12-30(54)38(63)48-20-31(55)47-21-32(56)49-24(5)40(65)66/h22-30H,6-21,42-43H2,1-5H3,(H,47,55)(H,48,63)(H,49,56)(H,50,59)(H,51,61)(H,52,60)(H,53,62)(H,57,58)(H,65,...
ACRRTCVAABSGIV-FLMSMKGQSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](C)C(O)=O
C41H73N13O12
null
null
(4S)-4-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-5-carbamimidamidopentanamido]hexanamido]-4-{[(2S)-1-[(2S)-2-({[({[(1S)-1-carboxyethyl]carbamoyl}methyl)carbamoyl]methyl}carbamoyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C13H16F3NO3/c1-8(2)4-5-9-6-7-17-11(20-13(14,15)16)10(9)12(18)19-3/h6-8H,4-5H2,1-3H3
ACRZINCUXUNTFD-UHFFFAOYSA-N
COC(=O)C1=C(OC(F)(F)F)N=CC=C1CCC(C)C
C13H16F3NO3
null
null
methyl 4-(3-methylbutyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
null
null
null
InChI=1S/C18H17ClF3N3O2/c19-11-9-23-17(24-10-11)27-14-7-4-5-12-15(14)13(25-16(12)26)6-2-1-3-8-18(20,21)22/h4-5,7,9-10,13H,1-3,6,8H2,(H,25,26)
ACRZYBUDVAJPOX-UHFFFAOYSA-N
FC(F)(F)CCCCCC1NC(=O)C2=CC=CC(OC3=NC=C(Cl)C=N3)=C12
C18H17ClF3N3O2
null
null
4-[(5-chloropyrimidin-2-yl)oxy]-3-(6,6,6-trifluorohexyl)-2,3-dihydro-1H-isoindol-1-one
null
null
null
InChI=1S/C13H16ClNO/c1-10(2)9-15-13(16)8-12(14)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,15,16)
ACSCSDJPGIMMPZ-UHFFFAOYSA-N
CC(C)CNC(=O)C=C(Cl)C1=CC=CC=C1
C13H16ClNO
null
null
3-chloro-N-(2-methylpropyl)-3-phenylprop-2-enamide
null
null
null
InChI=1S/C34H38N2O10/c1-41-21-15-19(16-22(42-2)31(21)45-5)27-29(33(39)35-13-9-7-11-25(35)37)28(30(27)34(40)36-14-10-8-12-26(36)38)20-17-23(43-3)32(46-6)24(18-20)44-4/h7-8,11-12,15-18,27-30H,9-10,13-14H2,1-6H3/t27-,28+,29-,30+
ACSFIAACPMCYMR-RLQUZOAZSA-N
COC1=CC(=CC(OC)=C1OC)[C@H]1[C@@H]([C@H]([C@@H]1C(=O)N1CCC=CC1=O)C1=CC(OC)=C(OC)C(OC)=C1)C(=O)N1CCC=CC1=O
C34H38N2O10
null
null
1-[(1r,2r,3r,4r)-3-(6-oxo-1,2,3,6-tetrahydropyridine-1-carbonyl)-2,4-bis(3,4,5-trimethoxyphenyl)cyclobutanecarbonyl]-1,2,5,6-tetrahydropyridin-2-one
null
null
null
InChI=1S/C11H6Br3N5O/c12-4-1-5(13)10(6(14)2-4)19-8(15)3-7-9(18-19)11(20)17-16-7/h1-3,15-16H,(H,17,20)
ACSGHUWGOFASPJ-UHFFFAOYSA-N
BrC1=CC(Br)=C(N2N=C3C(=O)NNC3=CC2=N)C(Br)=C1
C11H6Br3N5O
null
null
6-imino-5-(2,4,6-tribromophenyl)-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridazin-3-one
null
null
null
InChI=1S/C19H30N4O4/c1-6-26-17(24)16-12(2)23(21-20-16)14-9-10-22(15(11-14)13-7-8-13)18(25)27-19(3,4)5/h13-15H,6-11H2,1-5H3/t14-,15+/m1/s1
ACSIHUGPDIDTGQ-PVRQQBJHSA-N
CCOC(=O)C1=C(C)N(N=N1)[C@@H]1CCN([C@@H](C1)C1CC1)C(=O)OC(C)(C)C
C19H30N4O4
CCOC(=O)C1=C(C)N(N=N1)C1CCN(C(C1)C1CC1)C(=O)OC(C)(C)C
null
tert-butyl (2S,4R)-2-cyclopropyl-4-[4-(ethoxycarbonyl)-5-methyl-1H-1,2,3-triazol-1-yl]piperidine-1-carboxylate
null
null
null
InChI=1S/C23H17F3N2O3/c1-23(2,30)22-27-19(21(31-22)13-6-9-15(24)10-7-13)14-8-11-18(29)28(12-14)20-16(25)4-3-5-17(20)26/h3-12,30H,1-2H3
ACSIRDFESXAFCZ-UHFFFAOYSA-N
CC(C)(O)C1=NC(=C(O1)C1=CC=C(F)C=C1)C1=CN(C(=O)C=C1)C1=C(F)C=CC=C1F
C23H17F3N2O3
CC(C)(C1=NC(=C(O1)C2=CC=C(C=C2)F)C3=CN(C(=O)C=C3)C4=C(C=CC=C4F)F)O
1-(2,6-difluorophenyl)-5-[5-(4-fluorophenyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazol-4-yl]pyridin-2-one
1-(2,6-difluorophenyl)-5-[5-(4-fluorophenyl)-2-(2-hydroxypropan-2-yl)-1,3-oxazol-4-yl]-1,2-dihydropyridin-2-one
{"alternativeParents":["CHEMONTID:0002641","CHEMONTID:0001160","CHEMONTID:0001100","CHEMONTID:0000367","CHEMONTID:0001031","CHEMONTID:0001670","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000307...
{"ca":1,"ep":2,"jp":1,"tw":1,"us":1}
null
InChI=1S/C16H14F2N6OS2/c1-2-3-4-5-12-8-21-15(27-12)14(16(17,18)24-11-19-10-22-24)23-25-9-13-20-6-7-26-13/h6-8,10-11H,2-3,9H2,1H3
ACSKTUQWBUBOOX-UHFFFAOYSA-N
CCCC#CC1=CN=C(S1)C(=NOCC1=NC=CS1)C(F)(F)N1C=NC=N1
C16H14F2N6OS2
null
null
{2,2-difluoro-1-[5-(pent-1-yn-1-yl)-1,3-thiazol-2-yl]-2-(1H-1,2,4-triazol-1-yl)ethylidene}[(1,3-thiazol-2-yl)methoxy]amine
null
null
null
InChI=1S/C22H25FN2/c1-15-7-9-17(10-8-15)11-12-25-21-13-16(2)24(3)14-19(21)18-5-4-6-20(23)22(18)25/h4-10,16H,11-14H2,1-3H3
ACSMWFPNIKAZCM-UHFFFAOYSA-N
CC1CC2=C(CN1C)C3=C(N2CCC4=CC=C(C=C4)C)C(=CC=C3)F
C22H25FN2
CC1CC2=C(CN1C)C3=C(N2CCC4=CC=C(C=C4)C)C(=CC=C3)F
6-fluoro-2,3-dimethyl-5-[2-(4-methylphenyl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole
6-fluoro-2,3-dimethyl-5-[2-(4-methylphenyl)ethyl]-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
null
null
null
InChI=1S/C16H8BrCl2F2N3O2/c17-16-22-15(19)14(23(16)7-8-1-3-9(18)4-2-8)13-11(20)5-10(24(25)26)6-12(13)21/h1-6H,7H2
ACSQBOIVAHEPFT-UHFFFAOYSA-N
FC1=CC(=CC(F)=C1C1=C(Cl)N=C(Br)N1CC1=CC=C(Cl)C=C1)[N](=O)=O
C16H8BrCl2F2N3O2
null
null
2-bromo-4-chloro-1-[(4-chlorophenyl)methyl]-5-(2,6-difluoro-4-nitrophenyl)-1H-imidazole
null
null
null
InChI=1S/C26H33NO4/c1-5-14-31-24-11-10-21(18-25(24)30-4)12-13-27-26(29)23(28)9-7-6-8-22-16-19(2)15-20(3)17-22/h1,10-11,15-18,23,28H,6-9,12-14H2,2-4H3,(H,27,29)
ACSSFTCQCLREAN-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCNC(=O)C(O)CCCCC2=CC(C)=CC(C)=C2)=C1
C26H33NO4
COC1=C(OCC#C)C=CC(CCNC(=O)C(O)CCCCC2=CC(C)=CC(C)=C2)=C1
null
6-(3,5-dimethylphenyl)-2-hydroxy-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}hexanamide
null
null
null
InChI=1S/C19H28N2O3/c1-4-13-18(12-10-11-12)21-15(5-2)14(8-7-9-16(20)22)19(13)24-17(23)6-3/h12H,4-11H2,1-3H3,(H2,20,22)
ACSSWCXJULVKME-UHFFFAOYSA-N
CCC(=O)OC1=C(CCCC(N)=O)C(CC)=NC(C2CC2)=C1CC
C19H28N2O3
CCC(=O)OC1=C(CCCC(N)=O)C(CC)=NC(C2CC2)=C1CC
null
3-(3-carbamoylpropyl)-6-cyclopropyl-2,5-diethylpyridin-4-yl propanoate
null
null
null
InChI=1S/C21H15Cl2F4N3O4S/c22-13-3-9(4-14(23)16(13)24)20(21(25,26)27)5-15(30-34-20)17-11-1-2-33-18(11)12(6-28-17)19(31)29-10-7-35(32)8-10/h3-4,6,10H,1-2,5,7-8H2,(H,29,31)
ACSULJZHJYJGBG-UHFFFAOYSA-N
FC1=C(Cl)C=C(C=C1Cl)C1(CC(=NO1)C1=C2CCOC2=C(C=N1)C(=O)NC1C[S](=O)C1)C(F)(F)F
C21H15Cl2F4N3O4S
null
null
4-[5-(3,5-dichloro-4-fluorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-N-(1-oxo-1λ⁴-thietan-3-yl)-2H,3H-furo[3,2-c]pyridine-7-carboxamide
null
null
null
InChI=1S/C130H222N42O32/c1-17-67(11)99(122(200)157-80(34-24-26-50-132)113(191)169-100(68(12)18-2)123(201)159-86(44-47-96(135)178)115(193)171-102(70(14)20-4)125(203)165-90(57-66(9)10)117(195)166-93(62-173)120(198)154-79(33-23-25-49-131)110(188)162-89(56-65(7)8)116(194)153-82(36-28-52-147-128(140)141)109(187)161-88(104(1...
ACSVDFNDDUIRPE-XLKOXVDASA-N
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC1=CNC2=CC=CC=C12)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([...
C130H222N42O32
null
null
(4S)-4-{[(1S)-1-{[(1S,2S)-1-{[(1S)-5-amino-1-{[(1S,2S)-1-{[(1S)-1-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-{[(1R)-4-carbamimidamido-1-{[(1S)-1-carbamoyl-3-methylbutyl]carbamoyl}butyl]carbamoyl}-3-methylbutyl]carbamoyl}pentyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-methylbutyl]carb...
null
null
null
InChI=1S/C13H23NO2/c1-12(2,3)16-11(15)14-9-7-13(8-10-14)5-4-6-13/h4-10H2,1-3H3
ACSXFLUEAYQDOJ-UHFFFAOYSA-N
CC(C)(C)OC(=O)N1CCC2(CCC2)CC1
C13H23NO2
CC(C)(C)OC(=O)N1CCC2(CCC2)CC1
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
tert-butyl 7-azaspiro[3.5]nonane-7-carboxylate
null
null
null
InChI=1S/C35H40BrFN6O3/c1-4-7-25(8-5-2)43(26-14-15-29(37)28(36)18-26)32(44)20-42-19-27(24-13-16-30-31(17-24)46-21-45-30)33(35-38-40-41-39-35)34(42)23-11-9-22(6-3)10-12-23/h9-18,25,27,33-34H,4-8,19-21H2,1-3H3,(H,38,39,40,41)/t27-,33-,34+/m1/s1
ACSXWRAGJASZIF-NJLJGAOUSA-N
CCCC(CCC)N(C(=O)CN1C[C@@H]([C@H]([C@@H]1C1=CC=C(CC)C=C1)C1=NN=NN1)C1=CC=C2OCOC2=C1)C1=CC(Br)=C(F)C=C1
C35H40BrFN6O3
null
null
2-[(2R,3R,4S)-4-(2H-1,3-benzodioxol-5-yl)-2-(4-ethylphenyl)-3-(1H-1,2,3,4-tetrazol-5-yl)pyrrolidin-1-yl]-N-(3-bromo-4-fluorophenyl)-N-(heptan-4-yl)acetamide
null
null
null
InChI=1S/C20H19NO2/c1-13-11-15(22)6-8-17(13)20(19-5-3-4-10-21-19)18-9-7-16(23)12-14(18)2/h3-12,20,22-23H,1-2H3
ACSYLJKDVLRRLQ-UHFFFAOYSA-N
CC1=C(C=CC(=C1)O)C(C2=C(C=C(C=C2)O)C)C3=CC=CC=N3
C20H19NO2
CC1=C(C=CC(=C1)O)C(C2=C(C=C(C=C2)O)C)C3=CC=CC=N3
4-[(4-hydroxy-2-methylphenyl)-pyridin-2-ylmethyl]-3-methylphenol
4-[(4-hydroxy-2-methylphenyl)(pyridin-2-yl)methyl]-3-methylphenol
null
{"de":1,"gb":1}
null
InChI=1S/C33H35N5O4/c1-22-17-24(28-9-5-6-10-29(28)36-22)21-42-27-13-11-25(12-14-27)33(35-18-23-7-3-2-4-8-23)16-15-26-19-34-20-30(31(39)37-41)38(26)32(33)40/h2-14,17,26,30,34-35,41H,15-16,18-21H2,1H3,(H,37,39)/t26-,30+,33+/m0/s1
ACSYVFXMTZKXHP-NYVASBMXSA-N
[H][C@@]12CC[C@](NCC3=CC=CC=C3)(C(=O)N1[C@H](CNC2)C(=O)NO)C1=CC=C(OCC2=CC(C)=NC3=C2C=CC=C3)C=C1
C33H35N5O4
null
null
(4R,7R,9aS)-7-(benzylamino)-N-hydroxy-7-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-6-oxo-octahydro-1H-pyrido[1,2-a]pyrazine-4-carboxamide
null
null
null
InChI=1S/C13H10BrN3O/c14-13-4-2-1-3-10(13)5-12(18)8-17-9-16-7-11(17)6-15/h1-4,7,9H,5,8H2
ACTCIWRQKAMYSX-UHFFFAOYSA-N
BrC1=C(CC(=O)CN2C=NC=C2C#N)C=CC=C1
C13H10BrN3O
null
null
1-[3-(2-bromophenyl)-2-oxopropyl]-1H-imidazole-5-carbonitrile
null
null
null
InChI=1S/C17H5F12N3O3/c18-7-2-1-6(12-31-32(13(33)34-12)11-8(19)4-30-5-9(11)20)3-10(7)35-17(28,29)15(23,24)14(21,22)16(25,26)27/h1-5H
ACTCLDVBOBDMEE-UHFFFAOYSA-N
FC1=CN=CC(F)=C1N1N=C(OC1=O)C1=CC(OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=C(F)C=C1
C17H5F12N3O3
null
null
3-(3,5-difluoropyridin-4-yl)-5-[4-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C25H30F3NS2/c1-4-19(10-6-5-9-18(2)3)31-25(29-24-12-8-7-11-22(24)27)15-16-30-20-13-14-21(26)23(28)17-20/h7-8,11-19H,4-6,9-10H2,1-3H3/b16-15+,29-25?
ACTDHURPZSGMSN-URDLGWEVSA-N
CCC(CCCCC(C)C)SC(\C=C\SC1=CC(F)=C(F)C=C1)=NC1=C(F)C=CC=C1
C25H30F3NS2
null
null
(2E)-3-[(3,4-difluorophenyl)sulfanyl]-N-(2-fluorophenyl)-1-[(8-methylnonan-3-yl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C38H21N5/c39-21-25-14-16-30-33-18-17-31(32-12-7-13-34(38(32)33)37(35(30)20-25)26(22-40)23-41)36-19-15-29(24-42-36)43(27-8-3-1-4-9-27)28-10-5-2-6-11-28/h1-20,24H
ACTDMEDIGWCOJN-UHFFFAOYSA-N
N#CC(C#N)=C1C2=CC(=CC=C2C2=C3C1=CC=CC3=C(C=C2)C1=CC=C(C=N1)N(C1=CC=CC=C1)C1=CC=CC=C1)C#N
C38H21N5
null
null
2-{5-cyano-14-[5-(diphenylamino)pyridin-2-yl]tetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaen-8-ylidene}propanedinitrile
null
null
null
InChI=1S/C22H29FN4O/c1-8-16(2)9-10-17-11-12-18(19(23)13-17)20(26-28-21(3,4)5)22(6,7)27-15-24-14-25-27/h11-16H,8H2,1-7H3
ACTHSSONXUDZMM-UHFFFAOYSA-N
CCC(C)C#CC1=CC(F)=C(C=C1)C(=NOC(C)(C)C)C(C)(C)N1C=NC=N1
C22H29FN4O
CCC(C)C#CC1=CC(F)=C(C=C1)C(=NOC(C)(C)C)C(C)(C)N1C=NC=N1
null
(tert-butoxy)({1-[2-fluoro-4-(3-methylpent-1-yn-1-yl)phenyl]-2-methyl-2-(1H-1,2,4-triazol-1-yl)propylidene})amine
null
null
null
InChI=1S/C21H24FN7O6S2/c1-27(2)12-19(31)28(3)14-9-8-13(15(22)11-14)10-17(30)20-25-21(37(24,34)35)26-29(20)16-6-4-5-7-18(16)36(23,32)33/h4-9,11H,10,12H2,1-3H3,(H2,23,32,33)(H2,24,34,35)
ACTJSPSKPSVWBH-UHFFFAOYSA-N
CN(C)CC(=O)N(C)C1=CC(F)=C(CC(=O)C2=NC(=NN2C2=C(C=CC=C2)[S](N)(=O)=O)[S](N)(=O)=O)C=C1
C21H24FN7O6S2
null
null
2-(dimethylamino)-N-(3-fluoro-4-{2-oxo-2-[3-sulfamoyl-1-(2-sulfamoylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}phenyl)-N-methylacetamide
null
null
null
InChI=1S/C50H44BN3OS/c1-28(2)30-16-21-33(22-17-30)53-40-26-32(50(5,6)7)20-25-38(40)51-44-41(53)27-37-35-12-8-10-14-39(35)52-45(37)47(44)54(34-23-18-31(19-24-34)29(3)4)46-43-36-13-9-11-15-42(36)55-49(43)56-48(46)51/h8-29,52H,1-7H3
ACTKXWKHSGOCGV-UHFFFAOYSA-N
CC(C)C1=CC=C(C=C1)N1C2=C(SC3=C2C2=CC=CC=C2O3)B2C3=CC=C(C=C3N(C3=CC=C(C=C3)C(C)C)C3=C2C1=C1NC2=CC=CC=C2C1=C3)C(C)(C)C
C50H44BN3OS
null
null
16-tert-butyl-13,33-bis[4-(propan-2-yl)phenyl]-24-oxa-22-thia-3,13,33-triaza-20-boranonacyclo[18.13.1.0²,¹⁰.0⁴,⁹.0¹²,³⁴.0¹⁴,¹⁹.0²¹,³².0²³,³¹.0²⁵,³⁰]tetratriaconta-1,4,6,8,10,12(34),14,16,18,21(32),23(31),25,27,29-tetradecaene
null
null
null
InChI=1S/C42H61N11O10/c1-24(2)19-30(38(60)48-28(15-9-17-47-42(45)46)37(59)49-29(35(44)57)20-25-11-5-3-6-12-25)50-39(61)31(21-26-13-7-4-8-14-26)51-40(62)33-16-10-18-53(33)41(63)32(22-34(55)56)52-36(58)27(43)23-54/h3-8,11-14,24,27-33,54H,9-10,15-23,43H2,1-2H3,(H2,44,57)(H,48,60)(H,49,59)(H,50,61)(H,51,62)(H,52,58)(H,55,5...
ACTMUKLKAJMUEA-MRNVWEPHSA-N
CC(C)C[C@H](N=C(O)[C@H](CC1=CC=CC=C1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CC(O)=O)N=C(O)[C@@H](N)CO)C(O)=N[C@@H](CCCNC(N)=N)C(O)=N[C@@H](CC1=CC=CC=C1)C(O)=N
C42H61N11O10
CC(C)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CC1=CC=CC=C1)C(=O)N)NC(=O)C(CC2=CC=CC=C2)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(CO)N
(3S)-3-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
null
{"alternativeparents":["CHEMONTID:0004321","CHEMONTID:0004329","CHEMONTID:0004322","CHEMONTID:0001189","CHEMONTID:0004316","CHEMONTID:0002309","CHEMONTID:0000188","CHEMONTID:0002256","CHEMONTID:0003023","CHEMONTID:0001096","CHEMONTID:0001664","CHEMONTID:0001663","CHEMONTID:0004176","CHEMONTID:0000375","CHEMONTID:000166...
null
null
InChI=1S/C66H44N2/c1-6-17-45(18-7-1)51-34-38-61-58(41-51)59-42-52(35-39-62(59)68(61)65-44-54(46-19-8-2-9-20-46)33-37-56(65)49-21-10-3-11-22-49)47-29-31-48(32-30-47)53-36-40-63-60(43-53)66-57(50-23-12-4-13-24-50)27-16-28-64(66)67(63)55-25-14-5-15-26-55/h1-44H
ACTPAVQHQNZHSN-UHFFFAOYSA-N
C1=CC=C(C=C1)N1C2=CC=C(C=C2C2=C(C=CC=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=C2N(C3=CC=C(C=C3C2=C1)C1=CC=CC=C1)C1=C(C=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
C66H44N2
C1=CC=C(C=C1)C2=CC3=C(C=C2)N(C4=C3C=C(C=C4)C5=CC=C(C=C5)C6=CC7=C(C=C6)N(C8=CC=CC(=C87)C9=CC=CC=C9)C1=CC=CC=C1)C1=C(C=CC(=C1)C1=CC=CC=C1)C1=CC=CC=C1
3-[4-(5,9-diphenylcarbazol-3-yl)phenyl]-9-(2,5-diphenylphenyl)-6-phenylcarbazole
5,9-diphenyl-3-[4-(6-phenyl-9-{4-phenyl-[1,1'-biphenyl]-2-yl}-9H-carbazol-3-yl)phenyl]-9H-carbazole
null
null
null
InChI=1S/C46H69N15O16/c1-4-22(2)36(61-40(71)28(12-13-34(64)65)56-39(70)27(11-8-14-52-46(49)50)55-38(69)26(47)17-33(48)63)44(75)60-32(20-62)43(74)54-23(3)37(68)57-30(18-35(66)67)42(73)58-29(15-24-9-6-5-7-10-24)41(72)59-31(45(76)77)16-25-19-51-21-53-25/h5-7,9-10,19,21-23,26-32,36,62H,4,8,11-18,20,47H2,1-3H3,(H2,48,63)(H,...
ACTRIQQDJXETCU-LEHUKPRESA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C46H69N15O16
null
null
(4S)-4-[(2S)-2-[(2S)-2-amino-3-carbamoylpropanamido]-5-carbamimidamidopentanamido]-4-{[(1S,2S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-2-carboxy-1-{[(1S)-1-{[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
null
null
null
InChI=1S/C20H20N2O4/c1-11-4-5-12(2)15(8-11)19-18(23)9-16(20(19)24)13(3)17-7-6-14(10-21-17)22(25)26/h4-8,10,13,16,19H,9H2,1-3H3
ACTSLNPBTOCSAS-UHFFFAOYSA-N
CC(C1CC(=O)C(C1=O)C1=C(C)C=CC(C)=C1)C1=CC=C(C=N1)[N](=O)=O
C20H20N2O4
null
null
2-(2,5-dimethylphenyl)-4-[1-(5-nitropyridin-2-yl)ethyl]cyclopentane-1,3-dione
null
null
null
InChI=1S/C16H11Br3N6OS/c1-8(22-16(26)13-11(17)2-3-27-13)4-12-9(6-20)5-10(7-21-12)25-23-14(18)15(19)24-25/h2-3,5,7-8H,4H2,1H3,(H,22,26)
ACTVEWPFPJFVBR-UHFFFAOYSA-N
CC(CC1=NC=C(C=C1C#N)N1N=C(Br)C(Br)=N1)NC(=O)C1=C(Br)C=CS1
C16H11Br3N6OS
null
null
3-bromo-N-{1-[3-cyano-5-(4,5-dibromo-2H-1,2,3-triazol-2-yl)pyridin-2-yl]propan-2-yl}thiophene-2-carboxamide
null
null
null
InChI=1S/C4F12NO5P3/c5-1(6,7)20-24(3(11,12)13)17-23(18,2(8,9)10)21-25(19,22-24)4(14,15)16
ACTVUEDKCWHWDQ-UHFFFAOYSA-N
FC(F)(F)O[P]1(=N[P](=O)(O[P](=O)(O1)C(F)(F)F)C(F)(F)F)C(F)(F)F
C4F12NO5P3
FC(F)(F)OP1(=NP(=O)(OP(=O)(O1)C(F)(F)F)C(F)(F)F)C(F)(F)F
null
6-(trifluoromethoxy)-2,4,6-tris(trifluoromethyl)-2,4-dihydro-1,3,5,2λ⁵,4λ⁵,6λ⁵-dioxazatriphosphinine-2,4-dione
null
null
null
InChI=1S/C24H25N5O7S/c1-29-13-24(12-26-23(32)27-22(24)31)20(11-21(29)30)37(33,34)15-3-4-16(18(9-15)35-2)19-10-17(28-36-19)14-5-7-25-8-6-14/h3-9,19-20H,10-13H2,1-2H3,(H2,26,27,31,32)
ACTXORKFKQJAFU-UHFFFAOYSA-N
COC1=C(C=CC(=C1)[S](=O)(=O)C1CC(=O)N(C)CC11CNC(=O)NC1=O)C1CC(=NO1)C1=CC=NC=C1
C24H25N5O7S
null
null
11-{3-methoxy-4-[3-(pyridin-4-yl)-4,5-dihydro-1,2-oxazol-5-yl]benzenesulfonyl}-8-methyl-2,4,8-triazaspiro[5.5]undecane-1,3,9-trione
null
null
null
InChI=1S/C32H31N5O/c1-3-5-11-24-19-28(25-12-7-6-10-21(25)4-2)31-30(38)20-29(37(24)31)23-17-15-22(16-18-23)26-13-8-9-14-27(26)32-33-35-36-34-32/h6-10,12-19,29H,3-5,11,20H2,1-2H3,(H,33,34,35,36)
ACTYOTWDKIXHSH-UHFFFAOYSA-N
CCCCC1=CC(=C2N1C(CC2=O)C1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C1=C(CC)C=CC=C1
C32H31N5O
null
null
5-butyl-7-(2-ethylphenyl)-3-[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]-2,3-dihydro-1H-pyrrolizin-1-one
null
null
null
InChI=1S/C32H38O7/c1-32(2,3)39-29(34)12-8-7-11-24(33)17-18-25-26-19-30(35)37-28(26)20-27(25)38-31(36)23-15-13-22(14-16-23)21-9-5-4-6-10-21/h4-6,9-10,13-18,24-28,33H,7-8,11-12,19-20H2,1-3H3/b18-17+/t24-,25-,26-,27-,28+/m1/s1
ACUAZLVZCGHHJT-CIJWGQTMSA-N
[H][C@]12C[C@@H](OC(=O)C3=CC=C(C=C3)C3=CC=CC=C3)[C@H](\C=C\[C@H](O)CCCCC(=O)OC(C)(C)C)[C@@]1([H])CC(=O)O2
C32H38O7
[H]C12CC(OC(=O)C3=CC=C(C=C3)C3=CC=CC=C3)C(C=CC(O)CCCCC(=O)OC(C)(C)C)C1([H])CC(=O)O2
null
(3aR,4R,5R,6aS)-4-[(1E,3R)-8-(tert-butoxy)-3-hydroxy-8-oxooct-1-en-1-yl]-2-oxo-hexahydro-2H-cyclopenta[b]furan-5-yl [1,1'-biphenyl]-4-carboxylate
null
null
null
InChI=1S/C18H20ClN5O4/c1-27-23-9-8-15(28-16(25)12-4-2-5-12)24(18(23)26)17-20-11-22(21-17)14-7-3-6-13(19)10-14/h3,6-7,10-12,15H,2,4-5,8-9H2,1H3
ACUCJBYFUKVDEV-UHFFFAOYSA-N
CON1CCC(OC(=O)C2CCC2)N(C2=NN(C=N2)C2=CC(Cl)=CC=C2)C1=O
C18H20ClN5O4
null
null
3-[1-(3-chlorophenyl)-1H-1,2,4-triazol-3-yl]-1-methoxy-2-oxo-1,3-diazinan-4-yl cyclobutanecarboxylate
null
null
null
InChI=1S/C20H15BrClF2N5O2/c21-11-7-9-3-1-4-10(9)15(18(25)30)16(11)27-20(31)14-8-13(17(23)24)28-29(14)19-12(22)5-2-6-26-19/h2,5-8,17H,1,3-4H2,(H2,25,30)(H,27,31)
ACUGKHUKRUOIPE-UHFFFAOYSA-N
NC(=O)C1=C2CCCC2=CC(Br)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)F
C20H15BrClF2N5O2
NC(=O)C1=C2CCCC2=CC(Br)=C1NC(=O)C1=CC(=NN1C1=C(Cl)C=CC=N1)C(F)F
null
N-(6-bromo-4-carbamoyl-2,3-dihydro-1H-inden-5-yl)-1-(3-chloropyridin-2-yl)-3-(difluoromethyl)-1H-pyrazole-5-carboxamide
null
null
null
InChI=1S/C21H21ClFNS2/c1-13-4-6-17(22)20(10-13)25-9-8-21(26-19-12-15(19)3)24-16-5-7-18(23)14(2)11-16/h4-11,15,19H,12H2,1-3H3/b9-8+,24-21?
ACULIPMGEYSARR-PUFKNLPQSA-N
CC1CC1SC(\C=C\SC1=C(Cl)C=CC(C)=C1)=NC1=CC(C)=C(F)C=C1
C21H21ClFNS2
null
null
(2E)-3-[(2-chloro-5-methylphenyl)sulfanyl]-N-(4-fluoro-3-methylphenyl)-1-[(2-methylcyclopropyl)sulfanyl]prop-2-en-1-imine
null
null
null
InChI=1S/C24H22N8OS2/c1-31(2)13-20-26-8-9-32(20)19-7-6-15(12-27-19)10-18(33)21-22(34-14-28-21)16-4-3-5-17(11-16)23-29-30-24(25)35-23/h3-9,11-12,14H,10,13H2,1-2H3,(H2,25,30)
ACUMPLMRNWALGE-UHFFFAOYSA-N
CN(C)CC1=NC=CN1C1=NC=C(CC(=O)C2=C(SC=N2)C2=CC(=CC=C2)C2=NN=C(N)S2)C=C1
C24H22N8OS2
null
null
1-{5-[3-(5-amino-1,3,4-thiadiazol-2-yl)phenyl]-1,3-thiazol-4-yl}-2-(6-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}pyridin-3-yl)ethan-1-one
null
null
null
InChI=1S/C16H15N3S/c1-10-8-20-16-14(10)15(17-9-18-16)19-13-6-11-4-2-3-5-12(11)7-13/h2-5,8-9,13H,6-7H2,1H3,(H,17,18,19)
ACUPQEPTRPCNFS-UHFFFAOYSA-N
CC1=CSC2=NC=NC(=C12)NC3CC4=CC=CC=C4C3
C16H15N3S
CC1=CSC2=NC=NC(=C12)NC3CC4=CC=CC=C4C3
N-(2,3-dihydro-1H-inden-2-yl)-5-methylthieno[2,3-d]pyrimidin-4-amine
N-(2,3-dihydro-1H-inden-2-yl)-5-methylthieno[2,3-d]pyrimidin-4-amine
{"alternativeParents":["CHEMONTID:0000027","CHEMONTID:0001262","CHEMONTID:0003886","CHEMONTID:0000097","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0002020","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic ...
{"ca":2,"cn":1,"de":1,"ep":6,"jp":2,"us":3,"wo":2}
null
InChI=1S/C28H27ClN2O5S/c1-3-36-19-10-7-9-18(17-19)25-27(29)30-24(28(34)31(25)15-16-35-2)26(33)23-21(32)13-8-14-22(23)37-20-11-5-4-6-12-20/h4-7,9-12,17H,3,8,13-16H2,1-2H3
ACURKXMNJVXUSG-UHFFFAOYSA-N
CCOC1=CC=CC(=C1)C1=C(Cl)N=C(C(=O)C2=C(CCCC2=O)SC2=CC=CC=C2)C(=O)N1CCOC
C28H27ClN2O5S
null
null
5-chloro-6-(3-ethoxyphenyl)-1-(2-methoxyethyl)-3-[6-oxo-2-(phenylsulfanyl)cyclohex-1-ene-1-carbonyl]-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C27H28BrF2N5O4/c1-39-27(38)33-19-5-2-14(3-6-19)22-12-32-25(31)24(34-22)15-4-7-20(21(30)10-15)26(37)35-23(13-36)16-8-17(28)11-18(29)9-16/h4,7-12,14,19,23,36H,2-3,5-6,13H2,1H3,(H2,31,32)(H,33,38)(H,35,37)/t14-,19-,23-/m1/s1
ACUUSAMLDKEKEC-WNHYQHMGSA-N
COC(=O)N[C@H]1CC[C@@H](CC1)C1=CN=C(N)C(=N1)C1=CC(F)=C(C=C1)C(=O)N[C@H](CO)C1=CC(Br)=CC(F)=C1
C27H28BrF2N5O4
COC(=O)N[C@H]1CC[C@H](c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4cc(F)cc(Br)c4)c(F)c3)n2)CC1
null
methyl N-[(1r,4r)-4-[5-amino-6-(4-{[(1S)-1-(3-bromo-5-fluorophenyl)-2-hydroxyethyl]carbamoyl}-3-fluorophenyl)pyrazin-2-yl]cyclohexyl]carbamate
null
{"us":1,"wo":1}
null
InChI=1S/C21H18F6N6O3S/c1-2-6-30-37(34,35)19-18(15-4-3-14(9-28-15)36-11-20(23,24)21(25,26)27)31-17-8-13(5-7-33(17)19)32-10-16(22)29-12-32/h3-5,7-10,12,30H,2,6,11H2,1H3
ACUWESKBSKYBSZ-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=C(C=CN12)N1C=NC(F)=C1)C1=CC=C(OCC(F)(F)C(F)(F)F)C=N1
C21H18F6N6O3S
null
null
7-(4-fluoro-1H-imidazol-1-yl)-2-[5-(2,2,3,3,3-pentafluoropropoxy)pyridin-2-yl]-N-propylimidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C26H34F4N2O6S/c1-6-17(2)23(32-39(34,35)26(28,29)30)24(33)31-25(3,4)16-18-7-12-21(22(15-18)36-5)38-14-13-37-20-10-8-19(27)9-11-20/h7-12,15,17,23,32H,6,13-14,16H2,1-5H3,(H,31,33)
ACUXNYNMYIFTKY-UHFFFAOYSA-N
CCC(C)C(N[S](=O)(=O)C(F)(F)F)C(=O)NC(C)(C)CC1=CC(OC)=C(OCCOC2=CC=C(F)C=C2)C=C1
C26H34F4N2O6S
null
null
N-(1-{4-[2-(4-fluorophenoxy)ethoxy]-3-methoxyphenyl}-2-methylpropan-2-yl)-3-methyl-2-(trifluoromethanesulfonamido)pentanamide
null
null
null
InChI=1S/C22H29N2O7PS/c1-6-29-32(26,19-10-8-7-9-11-19)20-15-17(12-13-23-21(25)31-22(2,3)4)14-18(24-20)16-30-33(5,27)28/h7-15H,6,16H2,1-5H3,(H,23,25)
ACUXSECIVXGTRG-UHFFFAOYSA-N
CCO[P](=O)(C1=CC=CC=C1)C1=CC(C=CNC(=O)OC(C)(C)C)=CC(CO[S](C)(=O)=O)=N1
C22H29N2O7PS
null
null
tert-butyl N-(2-{2-[ethoxy(phenyl)phosphoroso]-6-[(methanesulfonyloxy)methyl]pyridin-4-yl}ethenyl)carbamate
null
null
null