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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/C26H20F9N9O4S/c27-24(28,29)11-47-40-20-13-2-1-12(7-14(13)36-22(20)46)16-8-15(39-48-16)21-37-23(49-41-21)43-5-3-42(4-6-43)19(45)10-44-18(26(33,34)35)9-17(38-44)25(30,31)32/h1-2,7,9,16H,3-6,8,10-11H2,(H,36,40,46)
ABXWJOVPMPWFCN-UHFFFAOYSA-N
FC(F)(F)CON=C1C(=O)NC2=CC(=CC=C12)C1CC(=NO1)C1=NSC(=N1)N1CCN(CC1)C(=O)CN1N=C(C=C1C(F)(F)F)C(F)(F)F
C26H20F9N9O4S
null
null
6-{3-[5-(4-{2-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]acetyl}piperazin-1-yl)-1,2,4-thiadiazol-3-yl]-4,5-dihydro-1,2-oxazol-5-yl}-3-[(2,2,2-trifluoroethoxy)imino]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/6C3H7O.2C2H4O2.2Al.Zn/c6*1-3(2)4;2*1-2(3)4;;;/h6*3H,1-2H3;2*1H3,(H,3,4);;;/q6*-1;;;2*+3;+2/p-2
ABYAHCOHCOWMCZ-UHFFFAOYSA-L
[Zn++].CC(C)[O-][Al+3]1([O-]C(C)C)([O-]C(C)C)[O-]\C(C)=[O]/[Al+3]([O-]C(C)C)([O-]C(C)C)([O-]C(C)C)[O-]\C(C)=[O]/1 |c:15,32,(6.54,,;13.09,14.33,;11.75,13.57,;11.75,12.03,;10.42,14.33,;7.76,12.8,;5.09,14.33,;3.76,13.57,;2.43,14.33,;3.76,12.03,;7.76,15.87,;6.42,16.64,;5.09,15.87,;6.42,18.18,;9.48,11.07,;9.48,8.65,;10.89,8...
C22H48Al2O10Zn
null
null
zinc(2+) 4,8-dimethyl-O''2,O'2,O2,O''6,O'6,O6-hexakis(propan-2-yl)-1,2,5,6-tetrahydro-1λ³,3λ³,5λ³,7λ³,2,6-tetraoxadialumocine-2,2,2,6,6,6-hexakis(ylium)-1,5-diide-2,2,2,6,6,6-hexakis(olate)
null
null
null
InChI=1S/C14H11F3N2O2/c15-10-2-1-3-11(16)13(10)8(4-5-20)9(6-18)12-7-21-14(17)19-12/h1-3,7-9,20H,4-5H2/t8-,9-/m0/s1
ABYDDVLFGWFRMJ-MDWBIBFBSA-N
OCC[C@@H]([C@H](C#N)C1=COC(F)=N1)C1=C(F)C=CC=C1F
C14H11F3N2O2
null
null
(2S,3S)-3-(2,6-difluorophenyl)-2-(2-fluoro-1,3-oxazol-4-yl)-5-hydroxypentanenitrile
null
null
null
InChI=1S/C18H27N3O4S/c1-5-18(6-2)11-20(4)16(22)21(15(18)25-17(23)24-7-3)14-10-13(19-26-14)12-8-9-12/h10,12,15H,5-9,11H2,1-4H3
ABYJXJDUNYZKNB-UHFFFAOYSA-N
CCOC(=O)OC1N(C2=CC(=NS2)C2CC2)C(=O)N(C)CC1(CC)CC
C18H27N3O4S
CCOC(=O)OC1N(C2=CC(=NS2)C2CC2)C(=O)N(C)CC1(CC)CC
null
3-(3-cyclopropyl-1,2-thiazol-5-yl)-5,5-diethyl-1-methyl-2-oxo-1,3-diazinan-4-yl ethyl carbonate
null
null
null
InChI=1S/C25H28O5/c1-6-15-11-14(3)12-16(7-2)17(15)18-21(26)19-20(22(18)27)24(5)25(13-23(19,4)30-24)28-9-8-10-29-25/h6-7,11-12,19-20,27H,1-2,8-10,13H2,3-5H3
ABYLTXKSNCRMLH-UHFFFAOYSA-N
CC1=CC(C=C)=C(C2=C(O)C3C(C2=O)C2(C)CC4(OCCCO4)C3(C)O2)C(C=C)=C1
C25H28O5
null
null
4'-(2,6-diethenyl-4-methylphenyl)-5'-hydroxy-1',7'-dimethyl-10'-oxaspiro[1,3-dioxane-2,8'-tricyclo[5.2.1.0²,⁶]decan]-4'-en-3'-one
null
null
null
InChI=1S/C20H21N5S/c1-25-11-13(10-21-25)19-15-4-3-5-16(15)23-20(24-19)18-9-14(26-2)8-17(22-18)12-6-7-12/h8-12H,3-7H2,1-2H3
ABYMHERLYOENBW-UHFFFAOYSA-N
CSC1=CC(=NC(=C1)C1=NC(C2=CN(C)N=C2)=C2CCCC2=N1)C1CC1
C20H21N5S
null
null
2-cyclopropyl-6-[4-(1-methyl-1H-pyrazol-4-yl)-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl]-4-(methylsulfanyl)pyridine
null
null
null
InChI=1S/C8H13N2O2.CH4O3S/c1-9-5-6-10(7-9)4-3-8(11)12-2;1-5(2,3)4/h5-7H,3-4H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
ABYOSNYYTCUPHO-UHFFFAOYSA-M
C[S]([O-])(=O)=O.COC(=O)CC[N+]1=CN(C)C=C1
C9H16N2O5S
null
null
3-(3-methoxy-3-oxopropyl)-1-methyl-1H-imidazol-3-ium methanesulfonate
null
null
null
InChI=1S/C23H20F4N2O/c24-16-9-8-13(10-17(16)25)20-11-14-4-3-5-15-22(14)29(20)19-7-2-1-6-18(19)28(23(15)30)12-21(26)27/h3-5,8-11,18-19,21H,1-2,6-7,12H2
ABYQALROOWKOJP-UHFFFAOYSA-N
FC(F)CN1C2CCCCC2N2C(=CC3=CC=CC(=C23)C1=O)C1=CC(F)=C(F)C=C1
C23H20F4N2O
null
null
8-(2,2-difluoroethyl)-16-(3,4-difluorophenyl)-1,8-diazatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-10(17),11,13,15-tetraen-9-one
null
null
null
InChI=1S/C14H13N.C13H10O/c1-15-13-8-4-2-6-11(13)10-12-7-3-5-9-14(12)15;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h2-9H,10H2,1H3;1-10H
ABYRZFXUZQEUBL-UHFFFAOYSA-N
O=C(C1=CC=CC=C1)C1=CC=CC=C1.CN1C2=CC=CC=C2CC2=CC=CC=C12
C27H23NO
null
null
10-methyl-9,10-dihydroacridine; diphenylmethanone
null
null
null
InChI=1S/C120H187N33O45/c1-55(2)38-75(109(187)151-84(52-157)114(192)140-73(29-34-92(169)170)104(182)138-70(26-31-86(123)161)101(179)130-47-88(163)134-69(16-13-14-36-121)103(181)149-85(53-158)115(193)143-76(39-56(3)4)108(186)147-80(119(197)198)40-57(5)6)142-98(176)61(12)133-107(185)78(43-64-45-126-54-131-64)144-105(183)...
ABYSQDQZBNFBIQ-FYUWZIJJSA-N
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]...
C120H187N33O45
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-carboxybutanamido]-3-hydroxypropanamido]-5-carbamimidamido...
null
null
null
InChI=1S/C21H25N3O7.C18H24N2O4/c1-23-20(29)24(13-4-6-21(7-5-13)30-8-9-31-21)19(28)15(22-23)18(27)14-16(25)11-2-3-12(10-11)17(14)26;1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h11-13,25H,2-10H2,1H3;8-11H,6-7H2,1-5H3,(H,19,21)
ABYWHRBJLBRTEU-UHFFFAOYSA-N
CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1.CN1N=C(C(=O)C2=C(O)C3CCC(C3)C2=O)C(=O)N(C2CCC3(CC2)OCCO3)C1=O
C39H49N5O11
null
null
2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide; 4-{1,4-dioxaspiro[4.5]decan-8-yl}-6-{2-hydroxy-4-oxobicyclo[3.2.1]oct-2-ene-3-carbonyl}-2-methyl-2,3,4,5-tetrahydro-1,2,4-triazine-3,5-dione
null
null
null
InChI=1S/C25H24F2O/c1-16-14-17(2)25(18(3)15-16)24(28)13-12-23(19-4-8-21(26)9-5-19)20-6-10-22(27)11-7-20/h4-12,14-15,24,28H,13H2,1-3H3
ABZBMYLUMCVSQH-UHFFFAOYSA-N
CC1=CC(C)=C(C(O)CC=C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(C)=C1
C25H24F2O
CC1=CC(C)=C(C(O)CC=C(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)C(C)=C1
null
4,4-bis(4-fluorophenyl)-1-(2,4,6-trimethylphenyl)but-3-en-1-ol
null
null
null
InChI=1S/C116H189N43O35S/c1-9-61(7)93(110(189)149-71(33-36-91(172)173)101(180)153-75(49-81(120)162)104(183)150-72(46-59(3)4)102(181)152-73(47-63-22-13-11-14-23-63)103(182)146-66(95(123)174)27-18-38-134-113(126)127)157-107(186)77(51-83(122)164)155-111(190)94(62(8)10-2)158-106(185)76(50-82(121)163)154-100(179)70(32-35-80...
ABZDAWCZTVTUDC-ABIDCDLJSA-N
[H][C@](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@]([H])(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCC[S](=O)(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)[C@@H](C)...
C116H189N43O35S
null
null
(4S)-4-[(2S,3S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2-{2-[2-(2-{2-[(2S)-2-(2-{2-[(2S)-2-(2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}acetamido)-5-carbamimidamidopentanamido]acetamido}acetamido)-5-carbamimidamidopentanamido]acetamido}acetamido)acetamido]ethanesulfonyl}et...
null
null
null
InChI=1S/C25H25ClF2N2O4/c1-14(2)34-25(32)24(15(3)31)23(30-33-4)12-19(16-6-5-7-18(26)10-16)20(13-29)17-8-9-21(27)22(28)11-17/h5-11,14,19-20,30H,12H2,1-4H3/b24-23-/t19-,20+/m1/s1
ABZFBCURJQPFQL-JSILXLISSA-N
CON\C(C[C@@H]([C@@H](C#N)C1=CC(F)=C(F)C=C1)C1=CC(Cl)=CC=C1)=C(\C(C)=O)C(=O)OC(C)C
C25H25ClF2N2O4
null
null
propan-2-yl (2Z,5S,6R)-2-acetyl-5-(3-chlorophenyl)-6-cyano-6-(3,4-difluorophenyl)-3-(methoxyamino)hex-2-enoate
null
null
null
InChI=1S/C40H50O5SSi/c1-40(2,3)33-22-24-34(25-23-33)46-39-38(43-28-32-20-14-9-15-21-32)37(42-27-31-18-12-8-13-19-31)36(35(45-39)29-44-47(4,5)6)41-26-30-16-10-7-11-17-30/h7-25,35-39H,26-29H2,1-6H3/t35-,36-,37+,38-,39+/m1/s1
ABZFCQHDINMHMI-QGVRFUEOSA-N
CC(C)(C)C1=CC=C(S[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](OCC3=CC=CC=C3)[C@H](OCC3=CC=CC=C3)[C@H]2OCC2=CC=CC=C2)C=C1
C40H50O5SSi
CC(C)(C)C1=CC=C(SC2OC(CO[Si](C)(C)C)C(OCC3=CC=CC=C3)C(OCC3=CC=CC=C3)C2OCC2=CC=CC=C2)C=C1
null
trimethyl({[(2R,3R,4S,5R,6S)-3,4,5-tris(benzyloxy)-6-[(4-tert-butylphenyl)sulfanyl]oxan-2-yl]methoxy})silane
null
null
null
InChI=1S/C23H23F3N4OS/c1-2-3-4-5-8-17-14-29(28-27-17)15-22(31)30-18-9-6-7-10-20(18)32-21-12-11-16(13-19(21)30)23(24,25)26/h6-7,9-14H,2-5,8,15H2,1H3
ABZGIFFRJQBWTK-UHFFFAOYSA-N
CCCCCCC1=CN(CC(=O)N2C3=CC=CC=C3SC3=CC=C(C=C23)C(F)(F)F)N=N1
C23H23F3N4OS
CCCCCCc1cn(CC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)nn1
2-(4-hexyltriazol-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
2-(4-hexyl-1H-1,2,3-triazol-1-yl)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethan-1-one
{"alternativeParents":["CHEMONTID:0003864","CHEMONTID:0002448","CHEMONTID:0001349","CHEMONTID:0000099","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0001027"],"directParent":"CHEMONTID:0000310","...
null
null
InChI=1S/C16H12F3N3O4S/c1-21-11(16(17,18)19)7-12(23)22(15(21)24)8-2-3-10-9(6-8)13(20-27-10)14-25-4-5-26-14/h2-3,6-7,14H,4-5H2,1H3
ABZIDSFPVPQJPZ-UHFFFAOYSA-N
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC=C2SN=C(C3OCCO3)C2=C1
C16H12F3N3O4S
CN1C(=O)N(C(=O)C=C1C(F)(F)F)C1=CC=C2SN=C(C3OCCO3)C2=C1
3-[3-(1,3-dioxolan-2-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)pyrimidine-2,4-dione
3-[3-(1,3-dioxolan-2-yl)-1,2-benzothiazol-5-yl]-1-methyl-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000291","CHEMONTID:0002448","CHEMONTID:0002202","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0001316","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0001656","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:000...
{"jp":1,"wo":1,"ep":1,"ca":1,"us":2}
null
InChI=1S/C15H18N2O2S/c1-9(2)19-13-7-5-6-12(8-13)17-15(18)14-10(3)16-11(4)20-14/h5-9H,1-4H3,(H,17,18)
ABZJRVAOOIQZRD-UHFFFAOYSA-N
CC1=C(SC(=N1)C)C(=O)NC2=CC(=CC=C2)OC(C)C
C15H18N2O2S
CC1=C(SC(=N1)C)C(=O)NC2=CC(=CC=C2)OC(C)C
2,4-dimethyl-N-(3-propan-2-yloxyphenyl)-1,3-thiazole-5-carboxamide
2,4-dimethyl-N-[3-(propan-2-yloxy)phenyl]-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C20H17ClF4N8O3/c1-9-7-14(32-10(2)16(36-19(24)25)15(28-32)17(22)23)26-27-18(9)35-8-11-12(21)5-4-6-13(11)33-20(34)31(3)29-30-33/h4-7,17,19H,8H2,1-3H3
ABZLFHSVZGZENR-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C)C=C(N=N2)N2N=C(C(F)F)C(OC(F)F)=C2C)C(Cl)=CC=C1
C20H17ClF4N8O3
null
null
1-{3-chloro-2-[({6-[4-(difluoromethoxy)-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]-4-methylpyridazin-3-yl}oxy)methyl]phenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H27NO4/c1-23-20-19(15-25-13-17-9-5-3-6-10-17)27-22(24-2,21(20)23)16-26-14-18-11-7-4-8-12-18/h3-12,19-21H,13-16H2,1-2H3/t19-,20+,21+,22+,23?/m1/s1
ABZNOBIAKHSEKF-RTRRTDFASA-N
[H][C@]12[C@@H](COCC3=CC=CC=C3)O[C@](COCC3=CC=CC=C3)(OC)[C@@]1([H])N2C
C22H27NO4
null
null
(1S,2R,4S,5R)-2,4-bis[(benzyloxy)methyl]-2-methoxy-6-methyl-3-oxa-6-azabicyclo[3.1.0]hexane
null
null
null
InChI=1S/C17H21NO/c1-3-13(2)18-16(19)14-9-5-6-10-15(14)17(18)11-7-4-8-12-17/h5-7,9-11,13H,3-4,8,12H2,1-2H3
ABZQLUGSMGUEFO-UHFFFAOYSA-N
CCC(C)N1C(=O)C2=CC=CC=C2C13CCCC=C3
C17H21NO
CCC(C)N1C(=O)C2=CC=CC=C2C13CCCC=C3
2'-butan-2-ylspiro[cyclohexene-3,3'-isoindole]-1'-one
2'-(butan-2-yl)-2',3'-dihydrospiro[cyclohexane-1,1'-isoindol]-2-en-3'-one
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0002448","CHEMONTID:0001664","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0001820","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromat...
null
null
InChI=1S/C14H10Cl2N2O8S2Se2/c15-9-1-3-13(11(7-9)17(19)20)29(23,24)27-5-6-28-30(25,26)14-4-2-10(16)8-12(14)18(21)22/h1-4,7-8H,5-6H2
ABZVHDWZRNBPSR-UHFFFAOYSA-N
ClC1=CC(=C(C=C1)[Se](=O)(=O)SCCS[Se](=O)(=O)C1=C(C=C(Cl)C=C1)[N](=O)=O)[N](=O)=O
C14H10Cl2N2O8S2Se2
null
null
4-chloro-1-[({2-[(4-chloro-2-nitrobenzeneselenonyl)sulfanyl]ethyl}sulfanyl)selenonyl]-2-nitrobenzene
null
null
null
InChI=1S/C42H77N11O12/c1-21(2)20-29(50-38(60)31(45)25(7)54)41(63)53-19-13-16-30(53)37(59)52-33(26(8)55)40(62)49-28(15-10-12-18-44)36(58)51-32(22(3)4)39(61)46-23(5)34(56)48-27(14-9-11-17-43)35(57)47-24(6)42(64)65/h21-33,54-55H,9-20,43-45H2,1-8H3,(H,46,61)(H,47,57)(H,48,56)(H,49,62)(H,50,60)(H,51,58)(H,52,59)(H,64,65)/t2...
ABZWQCWSHSZREA-HUVWIEGVSA-N
CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(O)=O
C42H77N11O12
null
null
(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S,3R)-2-{[(2S)-1-[(2S)-2-[(2S,3R)-2-amino-3-hydroxybutanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}-3-hydroxybutanamido]hexanamido]-3-methylbutanamido]propanamido]hexanamido]propanoic acid
null
null
null
InChI=1S/C21H24BrN3O2/c1-3-15-6-4-7-18-20(15)24(12-5-13-27-2)21(23)25(18)14-19(26)16-8-10-17(22)11-9-16/h4,6-11,23H,3,5,12-14H2,1-2H3
ABZXUQCVBOUBMS-UHFFFAOYSA-N
CCC1=C2N(CCCOC)C(=N)N(CC(=O)C3=CC=C(Br)C=C3)C2=CC=C1
C21H24BrN3O2
CCC1=C2C(=CC=C1)N(C(=N)N2CCCOC)CC(=O)C3=CC=C(C=C3)Br
1-(4-bromophenyl)-2-[4-ethyl-2-imino-3-(3-methoxypropyl)benzimidazol-1-yl]ethanone
1-(4-bromophenyl)-2-[4-ethyl-2-imino-3-(3-methoxypropyl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]ethan-1-one
{"alternativeParents":["CHEMONTID:0000294","CHEMONTID:0000321","CHEMONTID:0003671","CHEMONTID:0001098","CHEMONTID:0002311","CHEMONTID:0001029","CHEMONTID:0004144","CHEMONTID:0001167","CHEMONTID:0004139","CHEMONTID:0000278","CHEMONTID:0001515","CHEMONTID:0003940","CHEMONTID:0004150"],"directParent":"CHEMONTID:0004298","...
{"us":1}
null
InChI=1S/C13H16F2N2O3/c1-2-3-4-5-11-16-8-9(13(19)20)12(18)17(11)7-6-10(14)15/h6,8H,2-5,7H2,1H3,(H,19,20)
ACAAOWVLGILGGL-UHFFFAOYSA-N
CCCCCC1=NC=C(C(O)=O)C(=O)N1CC=C(F)F
C13H16F2N2O3
null
null
1-(3,3-difluoroprop-2-en-1-yl)-6-oxo-2-pentyl-1,6-dihydropyrimidine-5-carboxylic acid
null
null
null
InChI=1S/C17H12Cl2F3N5O2S/c1-9-15(24-26-27(9)13-5-4-11(18)7-12(13)19)16(28)25-30(2,29)14-6-3-10(8-23-14)17(20,21)22/h3-8H,1-2H3
ACACEOMXPQNFKT-UHFFFAOYSA-N
CC1=C(N=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)N=S(=O)(C)C3=NC=C(C=C3)C(F)(F)F
C17H12Cl2F3N5O2S
CC1=C(N=NN1C2=C(C=C(C=C2)Cl)Cl)C(=O)N=S(=O)(C)C3=NC=C(C=C3)C(F)(F)F
1-(2,4-dichlorophenyl)-5-methyl-N-[methyl-oxo-[5-(trifluoromethyl)pyridin-2-yl]-lambda6-sulfanylidene]triazole-4-carboxamide
1-(2,4-dichlorophenyl)-5-methyl-N-[methyl(oxo)[5-(trifluoromethyl)pyridin-2-yl]-λ⁶-sulfanylidene]-1H-1,2,3-triazole-4-carboxamide
null
null
null
InChI=1S/C19H18BrF6N/c1-3-4-5-12-9-27-10-15(20)16(12)17(21)14-7-6-13(8-11(14)2)18(22,23)19(24,25)26/h6-10,17H,3-5H2,1-2H3
ACACQHLREAEIRT-UHFFFAOYSA-N
CCCCC1=CN=CC(Br)=C1C(F)C1=C(C)C=C(C=C1)C(F)(F)C(F)(F)F
C19H18BrF6N
null
null
3-bromo-5-butyl-4-{fluoro[2-methyl-4-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl}pyridine
null
null
null
InChI=1S/C19H17OP/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-16,21H
ACAGPHRMKVNDDE-UHFFFAOYSA-N
O=C[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
C19H17OP
C1=CC=C(C=C1)P(C=O)(C2=CC=CC=C2)C3=CC=CC=C3
(triphenyl-$l^{5}-phosphanyl)formaldehyde
triphenyl-λ⁵-phosphanecarbaldehyde
{"alternativeparents":["CHEMONTID:0000400","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150"],"class":"CHEMONTID:0002279","directparent":"CHEMONTID:0001814","intermediatenodes":[],"kingdom":"CHEMONTID:0000000","molecularframework":"Aromatic homomonocyclic compounds","subclass":"CHEMONTID:0001814","substituent...
{"ca":6,"cn":1,"ep":6,"gb":4,"us":15,"wo":3}
null
InChI=1S/C57H90N12O15/c1-10-32(6)46(56(82)62-33(7)48(74)61-34(8)49(75)64-40(18-14-15-23-58)51(77)66-41(24-30(2)3)52(78)67-44(29-70)57(83)84)68-54(80)43(27-37-19-21-38(72)22-20-37)63-45(73)28-60-55(81)47(35(9)71)69-53(79)42(25-31(4)5)65-50(76)39(59)26-36-16-12-11-13-17-36/h11-13,16-17,19-22,30-35,39-44,46-47,70-72H,10,1...
ACAHGRONZOBSOM-BFJHRRELSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(O)=O
C57H90N12O15
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-3-hydroxybutanamido]acetamido}-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]propanamido]propanamido]hexanamido]-4-methylpentanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C17H11Cl2F6NO2S2/c1-2-3-30(27)12-7-26-6-11(20)14(12)15(16(21,22)28-15)13-9(18)4-8(5-10(13)19)29-17(23,24)25/h4-7H,2-3H2,1H3
ACAKQZHOGFJBCR-UHFFFAOYSA-N
CCC[S](=O)C1=CN=CC(F)=C1C1(OC1(F)F)C1=C(Cl)C=C(SC(F)(F)F)C=C1Cl
C17H11Cl2F6NO2S2
null
null
4-(2-{2,6-dichloro-4-[(trifluoromethyl)sulfanyl]phenyl}-3,3-difluorooxiran-2-yl)-3-fluoro-5-(propane-1-sulfinyl)pyridine
null
null
null
InChI=1S/C25H24FN3O/c1-25(2,3)17-30-29-24(14-21-15-27-18-28-16-21)22-12-11-20(13-23(22)26)10-9-19-7-5-4-6-8-19/h4-8,11-13,15-16,18H,14,17H2,1-3H3
ACAMPZNGTLEQIX-UHFFFAOYSA-N
CC(C)(C)CON=C(CC1=CN=CN=C1)C1=C(F)C=C(C=C1)C#CC1=CC=CC=C1
C25H24FN3O
null
null
(2,2-dimethylpropoxy)({1-[2-fluoro-4-(2-phenylethynyl)phenyl]-2-(pyrimidin-5-yl)ethylidene})amine
null
null
null
InChI=1S/C33H43NO12/c1-21(35)40-20-26-27(44-22(2)36)28(41-17-23-13-9-7-10-14-23)29(42-18-24-15-11-8-12-16-24)31(45-26)43-19-25(30(37)39-6)34-32(38)46-33(3,4)5/h7-16,25-29,31H,17-20H2,1-6H3,(H,34,38)/t25-,26+,27-,28-,29+,31+/m0/s1
ACAPBHZXVZMSMB-VXRXWXGFSA-N
COC(=O)[C@H](CO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCC2=CC=CC=C2)[C@H]1OCC1=CC=CC=C1)NC(=O)OC(C)(C)C
C33H43NO12
null
null
methyl (2S)-3-{[(2R,3R,4S,5S,6R)-5-(acetyloxy)-6-[(acetyloxy)methyl]-3,4-bis(benzyloxy)oxan-2-yl]oxy}-2-{[(tert-butoxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C25H32N2O4S/c1-6-9-10-11-12-18(7-2)31-25-23(17(4)26-27(25)5)24(28)21-13-14-22-20(19(21)8-3)15-16-32(22,29)30/h13-14,18H,6-10,15-16H2,1-5H3
ACAQLJRKKORZJF-UHFFFAOYSA-N
CCCCC#CC(CC)OC1=C(C(=O)C2=CC=C3C(CC[S]3(=O)=O)=C2CC)C(C)=NN1C
C25H32N2O4S
null
null
5-[1,3-dimethyl-5-(non-4-yn-3-yloxy)-1H-pyrazole-4-carbonyl]-4-ethyl-2,3-dihydro-1λ⁶-benzothiophene-1,1-dione
null
null
null
InChI=1S/C12H17N5O4S2/c1-5-16(6-2)12(18)17-7-13-10(15-17)23(19,20)9-8(3)14-11(21-9)22-4/h7H,5-6H2,1-4H3
ACAUTIOGEZETFG-UHFFFAOYSA-N
CCN(CC)C(=O)N1C=NC(=N1)[S](=O)(=O)C1=C(C)N=C(O1)SC
C12H17N5O4S2
null
null
N,N-diethyl-3-{[4-methyl-2-(methylsulfanyl)-1,3-oxazol-5-yl]sulfonyl}-1H-1,2,4-triazole-1-carboxamide
null
null
null
InChI=1S/C56H100N16O16/c1-26(2)21-33(57)46(78)68-42(29(7)8)52(84)67-36(22-27(3)4)48(80)62-24-40(76)64-34(15-13-19-61-56(59)60)47(79)63-25-41(77)72-20-14-16-38(72)51(83)66-37(23-28(5)6)50(82)70-44(31(11)73)54(86)65-35(17-18-39(58)75)49(81)69-43(30(9)10)53(85)71-45(32(12)74)55(87)88/h26-38,42-45,73-74H,13-25,57H2,1-12H3,...
ACAWCPGWIKBLPO-LZAJSSRGSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(O)=O
C56H100N16O16
null
null
(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-{[(2S)-1-{2-[(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-methylbutanamido]-4-methylpentanamido]acetamido}-5-carbamimidamidopentanamido]acetyl}pyrrolidin-2-yl]formamido}-4-methylpentanamido]-3-hydroxybutanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-...
null
null
null
InChI=1S/C24H23BrF2N4O4S2/c1-4-33-19-13-36-22(34-5-2)21(19)14-9-10-18(16(25)11-14)35-12-15-17(31-24(32)30(3)28-29-31)7-6-8-20(15)37-23(26)27/h6-11,13,23H,4-5,12H2,1-3H3
ACBAUBCIXLMJGO-UHFFFAOYSA-N
CCOC1=C(C(OCC)=CS1)C1=CC(Br)=C(OCC2=C(C=CC=C2SC(F)F)N2N=NN(C)C2=O)C=C1
C24H23BrF2N4O4S2
null
null
1-(2-{[2-bromo-4-(2,4-diethoxythiophen-3-yl)phenoxy]methyl}-3-[(difluoromethyl)sulfanyl]phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C25H24Cl2N4/c1-3-7-21-29-23-20(31(21)25(17-10-11-17)16-8-5-4-6-9-16)14-28-30-24(23)22-15(2)12-18(26)13-19(22)27/h4-6,8-9,12-14,17,25H,3,7,10-11H2,1-2H3
ACBDMQSHMLSKDV-UHFFFAOYSA-N
CCCC1=NC2=C(N=NC=C2N1C(C1CC1)C1=CC=CC=C1)C1=C(C)C=C(Cl)C=C1Cl
C25H24Cl2N4
null
null
1-[cyclopropyl(phenyl)methyl]-4-(2,4-dichloro-6-methylphenyl)-2-propyl-1H-imidazo[4,5-d]pyridazine
null
null
null
InChI=1S/C44H26O/c1-2-13-28-27(12-1)26-39(30-15-4-3-14-29(28)30)43-35-19-7-5-17-33(35)42(34-18-6-8-20-36(34)43)38-24-25-41-44-32(21-11-22-37(38)44)31-16-9-10-23-40(31)45-41/h1-26H
ACBFYGHADCOCIW-UHFFFAOYSA-N
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=C8C=CC=C9C8=C(C=C7)OC1=CC=CC=C91
C44H26O
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C4=C5C=CC=CC5=C(C6=CC=CC=C64)C7=C8C=CC=C9C8=C(C=C7)OC1=CC=CC=C91
12-(10-phenanthren-9-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
12-[10-(phenanthren-9-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,9,11,13,15-octaene
null
null
null
InChI=1S/C18H16Cl2O3/c1-7-4-9(19)5-8(2)11(7)12-15(21)13-14(16(12)22)18(3)6-10(20)17(13)23-18/h4-6,13-14,17,21H,1-3H3
ACBIHXOWHHNTJL-UHFFFAOYSA-N
CC1=CC(Cl)=CC(C)=C1C1=C(O)C2C3OC(C)(C=C3Cl)C2C1=O
C18H16Cl2O3
null
null
8-chloro-4-(4-chloro-2,6-dimethylphenyl)-5-hydroxy-1-methyl-10-oxatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one
null
null
null
InChI=1S/C27H23F3N4O3/c1-5-17-7-6-8-22(34-26(35)33(4)31-32-34)20(17)13-36-23-12-15(2)19(11-16(23)3)24-21(27(28,29)30)14-37-25(24)18-9-10-18/h1,6-8,11-12,14,18H,9-10,13H2,2-4H3
ACBJPQCYDJABCP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=CC(C)=C(C=C2C)C2=C(OC=C2C(F)(F)F)C2CC2)C(=CC=C1)C#C
C27H23F3N4O3
null
null
1-[2-({4-[2-cyclopropyl-4-(trifluoromethyl)furan-3-yl]-2,5-dimethylphenoxy}methyl)-3-ethynylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H19Cl2N5O3S/c1-11-10-12(2)21-16(20-11)22-15(19)23(26-9-5-8-17)27(24,25)14-7-4-3-6-13(14)18/h3-4,6-7,10H,5,8-9H2,1-2H3,(H2,19,20,21,22)
ACBLCNCCGYCPLW-UHFFFAOYSA-N
CC1=CC(C)=NC(NC(=N)N(OCCCCl)[S](=O)(=O)C2=C(Cl)C=CC=C2)=N1
C16H19Cl2N5O3S
null
null
N'-(2-chlorobenzenesulfonyl)-N'-(3-chloropropoxy)-N-(4,6-dimethylpyrimidin-2-yl)guanidine
null
null
null
InChI=1S/C22H17ClF2N6O3S/c1-27-35(33,34)19-5-3-2-4-14(19)12-6-9-17(15(25)10-12)28-21(32)20-29-22(23)30-31(20)18-11-13(24)7-8-16(18)26/h2-11,27H,26H2,1H3,(H,28,32)
ACBMBBOTUDBHDY-UHFFFAOYSA-N
CN[S](=O)(=O)C1=C(C=CC=C1)C1=CC(F)=C(NC(=O)C2=NC(Cl)=NN2C2=C(N)C=CC(F)=C2)C=C1
C22H17ClF2N6O3S
null
null
1-(2-amino-5-fluorophenyl)-3-chloro-N-[3-fluoro-2'-(methylsulfamoyl)-[1,1'-biphenyl]-4-yl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C23H18Cl2FN3O/c1-16(29-13-12-27-15-29)22(28-30-21-7-6-19(24)14-20(21)25)18-4-2-17(3-5-18)8-9-23(26)10-11-23/h2-7,12-16H,10-11H2,1H3
ACBOLTOQNBXIJD-UHFFFAOYSA-N
CC(N1C=CN=C1)C(=NOC1=C(Cl)C=C(Cl)C=C1)C1=CC=C(C=C1)C#CC1(F)CC1
C23H18Cl2FN3O
null
null
(2,4-dichlorophenoxy)(1-{4-[2-(1-fluorocyclopropyl)ethynyl]phenyl}-2-(1H-imidazol-1-yl)propylidene)amine
null
null
null
InChI=1S/C19H16ClFIN7O2/c1-3-11-5-4-6-15(29-19(30)27(2)25-26-29)12(11)9-31-17-8-14(21)16(7-13(17)20)28-18(22)23-10-24-28/h4-8,10H,3,9H2,1-2H3
ACBPZCHCXBTSHP-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(N2N=CN=C2I)C(F)=C1
C19H16ClFIN7O2
null
null
1-(2-{[2-chloro-5-fluoro-4-(5-iodo-1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C45H30F6O2S2/c1-27-37(25-35(54-27)23-17-29-13-19-33(20-14-29)41(52)31-9-5-3-6-10-31)39-40(44(48,49)45(50,51)43(39,46)47)38-26-36(55-28(38)2)24-18-30-15-21-34(22-16-30)42(53)32-11-7-4-8-12-32/h3-26H,1-2H3
ACBSRJGFMGFBGQ-UHFFFAOYSA-N
CC1=C(C=C(S1)C=CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C1=C(C2=C(C)SC(C=CC3=CC=C(C=C3)C(=O)C3=CC=CC=C3)=C2)C(F)(F)C(F)(F)C1(F)F
C45H30F6O2S2
CC1=C(C=C(S1)C=CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C1=C(C2=C(C)SC(C=CC3=CC=C(C=C3)C(=O)C3=CC=CC=C3)=C2)C(F)(F)C(F)(F)C1(F)F
null
(4-{2-[4-(2-{5-[2-(4-benzoylphenyl)ethenyl]-2-methylthiophen-3-yl}-3,3,4,4,5,5-hexafluorocyclopent-1-en-1-yl)-5-methylthiophen-2-yl]ethenyl}phenyl)(phenyl)methanone
null
null
null
InChI=1S/C33H42N2O4/c1-5-9-23(10-6-2)31-30(32(37)38)25(24-14-13-22-15-18-39-28(22)19-24)20-34(31)21-29(36)35-17-16-33(3,4)26-11-7-8-12-27(26)35/h7-8,11-15,18-19,23,25,30-31H,5-6,9-10,16-17,20-21H2,1-4H3,(H,37,38)/t25-,30-,31+/m1/s1
ACCCUJPTRJEEQS-NSQROVRMSA-N
CCCC(CCC)[C@H]1[C@@H]([C@H](CN1CC(=O)N1CCC(C)(C)C2=CC=CC=C12)C1=CC=C2C=COC2=C1)C(O)=O
C33H42N2O4
null
null
(2S,3R,4S)-4-(1-benzofuran-6-yl)-1-[2-(4,4-dimethyl-1,2,3,4-tetrahydroquinolin-1-yl)-2-oxoethyl]-2-(heptan-4-yl)pyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C17H23FN2O4/c1-5-6-12-14(19-15(21)24-16(2,3)4)17(18,20(22)23)13-10-8-7-9-11-13/h5,7-11,14H,1,6,12H2,2-4H3,(H,19,21)/t14-,17+/m1/s1
ACCKANKENAZYRQ-PBHICJAKSA-N
CC(C)(C)OC(=O)N[C@H](CCC=C)[C@](F)(C1=CC=CC=C1)[N](=O)=O
C17H23FN2O4
null
null
tert-butyl N-[(1R,2R)-1-fluoro-1-nitro-1-phenylhex-5-en-2-yl]carbamate
null
null
null
InChI=1S/C20H20F3N5OS/c1-4-6-12-7-8-27-15(9-12)25-17(19(27)30-5-2)28-18(29)14-10-13(20(21,22)23)11-24-16(14)26(28)3/h7-11H,4-6H2,1-3H3
ACCKKRYQQNPYDN-UHFFFAOYSA-N
CCCC1=CC2=NC(N3N(C)C4=NC=C(C=C4C3=O)C(F)(F)F)=C(SCC)N2C=C1
C20H20F3N5OS
null
null
2-[3-(ethylsulfanyl)-7-propylimidazo[1,2-a]pyridin-2-yl]-1-methyl-5-(trifluoromethyl)-1H,2H,3H-pyrazolo[3,4-b]pyridin-3-one
null
null
null
InChI=1S/C21H24N4O4S/c1-5-25-20(27)16(11-23-25)19(26)18-21(28)24(8-9-30(4)29)17(12-22-18)15-7-6-13(2)14(3)10-15/h6-7,10-12,27H,5,8-9H2,1-4H3
ACCLPHCGNJTPHF-UHFFFAOYSA-N
CCN1N=CC(C(=O)C2=NC=C(N(CC[S](C)=O)C2=O)C2=CC(C)=C(C)C=C2)=C1O
C21H24N4O4S
null
null
6-(3,4-dimethylphenyl)-3-(1-ethyl-5-hydroxy-1H-pyrazole-4-carbonyl)-1-(2-methanesulfinylethyl)-1,2-dihydropyrazin-2-one
null
null
null
InChI=1S/C9H6Cl2O2.Ag/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;/h1-5H,(H,12,13);
ACCPRHFSGBQLKC-UHFFFAOYSA-N
C1=CC(=C(C=C1C=CC(=O)O)Cl)Cl.[Ag]
C9H6AgCl2O2
C1=CC(=C(C=C1C=CC(=O)O)Cl)Cl.[Ag]
3-(3,4-dichlorophenyl)prop-2-enoic acid;silver
3-(3,4-dichlorophenyl)prop-2-enoic acid silver
null
null
null
InChI=1S/C14H15Cl2N3O6/c1-3-24-13(20)17-18(14(21)25-4-2)12(19(22)23)7-9-5-6-10(15)8-11(9)16/h5-8H,3-4H2,1-2H3,(H,17,20)/b12-7+
ACCPSUYRDGZIDK-KPKJPENVSA-N
CCOC(=O)NN(/C(=C\C1=C(C=C(C=C1)Cl)Cl)/[N+](=O)[O-])C(=O)OCC
C14H15Cl2N3O6
CCOC(=O)NN(C(=CC1=C(C=C(C=C1)Cl)Cl)[N+](=O)[O-])C(=O)OCC
ethyl N-[(E)-2-(2,4-dichlorophenyl)-1-nitroethenyl]-N-(ethoxycarbonylamino)carbamate
N-[(E)-2-(2,4-dichlorophenyl)-1-nitroethenyl]-N'-(ethoxycarbonyl)ethoxycarbohydrazide
{"alternativeParents":["CHEMONTID:0001030","CHEMONTID:0001168","CHEMONTID:0004117","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0000278","CHEMONTID:0001516","CHEMONTID:0003865","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003609"],"directParent":"CHEMONTID:0002564","intermediateNodes":[...
null
null
InChI=1S/C27H21ClF6N4O2/c1-15(37-25(39)23-21(28)9-6-10-35-23)24(40-2)16-11-19(26(29,30)31)22(20(12-16)27(32,33)34)17-13-36-38(14-17)18-7-4-3-5-8-18/h3-15,24H,1-2H3,(H,37,39)
ACCQOUMTYFHRCH-UHFFFAOYSA-N
COC(C(C)NC(=O)C1=C(Cl)C=CC=N1)C1=CC(=C(C2=CN(N=C2)C2=CC=CC=C2)C(=C1)C(F)(F)F)C(F)(F)F
C27H21ClF6N4O2
null
null
3-chloro-N-{1-methoxy-1-[4-(1-phenyl-1H-pyrazol-4-yl)-3,5-bis(trifluoromethyl)phenyl]propan-2-yl}pyridine-2-carboxamide
null
null
null
InChI=1S/C38H69N13O13/c1-17(2)13-23(33(59)51-29(19(5)6)36(62)49-25(16-53)37(63)64)47-34(60)24(15-52)48-35(61)28(18(3)4)50-30(56)20(7)45-32(58)22(10-11-26(40)54)46-27(55)14-44-31(57)21(39)9-8-12-43-38(41)42/h17-25,28-29,52-53H,8-16,39H2,1-7H3,(H2,40,54)(H,44,57)(H,45,58)(H,46,55)(H,47,60)(H,48,61)(H,49,62)(H,50,56)(H,51...
ACCUKZWOCTUYCX-OUGWIXDFSA-N
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(O)=O
C38H69N13O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S)-2-amino-5-carbamimidamidopentanamido]acetamido}-4-carbamoylbutanamido]propanamido]-3-methylbutanamido]-3-hydroxypropanamido]-4-methylpentanamido]-3-methylbutanamido]-3-hydroxypropanoic acid
null
null
null
InChI=1S/C10H4Br4/c11-7-3-1-5-6(10(7)14)2-4-8(12)9(5)13/h1-4H
ACCVHHYOCGZSGC-UHFFFAOYSA-N
C1=CC(=C(C2=C1C(=C(C=C2)Br)Br)Br)Br
C10H4Br4
C1=CC(=C(C2=C1C(=C(C=C2)Br)Br)Br)Br
1,2,5,6-tetrabromonaphthalene
1,2,5,6-tetrabromonaphthalene
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0001029","CHEMONTID:0001515","CHEMONTID:0004150"],"substituents":["Naphthalene","Aryl halide","Aryl bromide","Hydrocarbon derivative","Organobromide","Organohalogen compound","Aromatic homopolycyclic compound"],"superclass":"CHEMONTID:0002448","kingdom":"CHEMONTI...
null
null
InChI=1S/C21H20BrN3O4/c1-13-20(25(27)28)8-16(11-24-13)19(10-23)18(15-4-6-17(22)7-5-15)9-21(26)29-12-14-2-3-14/h4-8,11,14,18-19H,2-3,9,12H2,1H3/t18-,19-/m1/s1
ACDFKPBCIRTKMG-PVIFGLDDSA-N
CC1=NC=C(C=C1[N](=O)=O)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(Br)C=C1
C21H20BrN3O4
null
null
cyclopropylmethyl (3S,4S)-3-(4-bromophenyl)-4-cyano-4-(6-methyl-5-nitropyridin-3-yl)butanoate
null
null
null
InChI=1S/C30H46ClFOSi/c1-20-12-15-25-27-21(11-9-8-10-16-31)17-22-18-23(33-34(6,7)29(2,3)4)13-14-24(22)28(27)26(32)19-30(20,25)5/h13-14,18,21,25-28H,1,8-12,15-17,19H2,2-7H3/t21-,25+,26+,27+,28+,30-/m1/s1
ACDHJXPWIBAHFR-XZDFQSFVSA-N
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC2=C)[C@@H](CC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C)CCCCCCl)F
C30H46ClFOSi
CC12CC(C3C(C1CCC2=C)C(CC4=C3C=CC(=C4)O[Si](C)(C)C(C)(C)C)CCCCCCl)F
tert-butyl-[[(7R,8S,9S,11S,13S,14S)-7-(5-chloropentyl)-11-fluoro-13-methyl-17-methylidene-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
{[(3aS,3bS,4R,9bS,10S,11aS)-4-(5-chloropentyl)-10-fluoro-11a-methyl-1-methylidene-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl]oxy}(tert-butyl)dimethylsilane
null
{"co":1,"cr":1,"ea":1,"ep":1,"jp":1,"us":1,"uy":1,"wo":2}
null
InChI=1S/C9H20N2O3S.ClH/c1-2-14-8-7-11-15(12,13)9-3-5-10-6-4-9;/h9-11H,2-8H2,1H3;1H
ACDKLCCFNAMKTK-UHFFFAOYSA-N
CCOCCNS(=O)(=O)C1CCNCC1.Cl
C9H21ClN2O3S
CCOCCNS(=O)(=O)C1CCNCC1.Cl
N-(2-ethoxyethyl)piperidine-4-sulfonamide;hydrochloride
N-(2-ethoxyethyl)piperidine-4-sulfonamide hydrochloride
null
null
null
InChI=1S/C30H51NO7Si/c1-19-12-13-30(34)17-20(18-31-35)14-24(37-27(33)28(2,3)4)26(30)23(19)11-10-21-15-22(16-25(32)36-21)38-39(8,9)29(5,6)7/h12-13,18-24,26,34-35H,10-11,14-17H2,1-9H3/t19-,20+,21+,22+,23-,24-,26-,30+/m0/s1
ACDQOVZXTLBJRH-MZJQJHLPSA-N
[H][C@]12[C@H](C[C@H](C[C@]1(O)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@H](CC(=O)O1)O[Si](C)(C)C(C)(C)C)C=NO)OC(=O)C(C)(C)C
C30H51NO7Si
[H]C12C(CC(CC1(O)C=CC(C)C2CCC1CC(CC(=O)O1)O[Si](C)(C)C(C)(C)C)C=NO)OC(=O)C(C)(C)C
null
(1S,3R,4aS,7S,8S,8aS)-8-{2-[(2R,4R)-4-[(tert-butyldimethylsilyl)oxy]-6-oxooxan-2-yl]ethyl}-4a-hydroxy-3-[(hydroxyimino)methyl]-7-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-1-yl 2,2-dimethylpropanoate
null
null
null
InChI=1S/C14H20N4O2/c1-14(2,3)9-7-10(19)18(12(9)20)13-15-11(8-5-6-8)16-17(13)4/h7-8,12,20H,5-6H2,1-4H3
ACDWBZIDIIDSJE-UHFFFAOYSA-N
CN1N=C(N=C1N1C(O)C(=CC1=O)C(C)(C)C)C1CC1
C14H20N4O2
null
null
4-tert-butyl-1-(3-cyclopropyl-1-methyl-1H-1,2,4-triazol-5-yl)-5-hydroxy-2,5-dihydro-1H-pyrrol-2-one
null
null
null
InChI=1S/C17H9ClF3N3O2S/c1-27-15-13(23-12-7-9(18)4-5-24(12)15)14-16(25)26-11-6-8(17(19,20)21)2-3-10(11)22-14/h2-7H,1H3
ACDXHKZAJOFBPU-UHFFFAOYSA-N
CSC1=C(N=C2C=C(Cl)C=CN12)C1=NC2=CC=C(C=C2OC1=O)C(F)(F)F
C17H9ClF3N3O2S
null
null
3-[7-chloro-3-(methylsulfanyl)imidazo[1,2-a]pyridin-2-yl]-7-(trifluoromethyl)-2H-1,4-benzoxazin-2-one
null
null
null
InChI=1S/C26H31NO6/c1-17(28)32-22-14-20-11-10-19(12-21(20)15-22)13-23(27-25(30)33-26(2,3)4)24(29)31-16-18-8-6-5-7-9-18/h5-12,22-23H,13-16H2,1-4H3,(H,27,30)/t22?,23-/m0/s1
ACDXWADSXONRMM-WCSIJFPASA-N
CC(=O)OC1CC2=CC=C(C[C@H](NC(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3)C=C2C1
C26H31NO6
CC(=O)OC1CC2=CC=C(CC(NC(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3)C=C2C1
null
benzyl (2S)-3-[2-(acetyloxy)-2,3-dihydro-1H-inden-5-yl]-2-{[(tert-butoxy)carbonyl]amino}propanoate
null
null
null
InChI=1S/C13H11F3N2O2S2/c1-2-22(19,20)11-6-4-3-5-10(11)18-12(21)7-9(8-17-18)13(14,15)16/h3-8H,2H2,1H3
ACDYUWYHEPUPLH-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC=C1)N1N=CC(=CC1=S)C(F)(F)F
C13H11F3N2O2S2
null
null
2-[2-(ethanesulfonyl)phenyl]-5-(trifluoromethyl)-2,3-dihydropyridazine-3-thione
null
null
null
InChI=1S/C3H8Se2/c4-2-1-3-5/h4-5H,1-3H2
ACDZASYBIPGVJH-UHFFFAOYSA-N
[SeH]CCC[SeH]
C3H8Se2
C(C[SeH])C[SeH]
propane-1,3-diselenol
propane-1,3-diselenol
null
{"ca":1,"jp":1,"us":2,"wo":1}
null
InChI=1S/C22H19NO3S/c1-13(20-16-9-4-6-10-18(16)23(3)22(20)25)21(26-14(2)24)17-12-27-19-11-7-5-8-15(17)19/h4-12,21H,1-3H3/b20-13+
ACEAURDLRPURHN-DEDYPNTBSA-N
CN1C(=O)\C(=C(/C)C(OC(C)=O)C2=CSC3=CC=CC=C23)C2=CC=CC=C12
C22H19NO3S
null
null
1-(1-benzothiophen-3-yl)-2-[(3E)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]propyl acetate
null
null
null
InChI=1S/C29H35N3O3S/c1-4-29(3)17-27(33)32(28(22-9-10-22)23-11-12-23)26-14-13-24(16-25(26)29)31(5-2)36(34,35)19-21-8-6-7-20(15-21)18-30/h6-8,13-16,22-23,28H,4-5,9-12,17,19H2,1-3H3
ACEFMKDTSKUACL-UHFFFAOYSA-N
CCN(C1=CC=C2N(C(C3CC3)C3CC3)C(=O)CC(C)(CC)C2=C1)[S](=O)(=O)CC1=CC(=CC=C1)C#N
C29H35N3O3S
null
null
1-(3-cyanophenyl)-N-[1-(dicyclopropylmethyl)-4-ethyl-4-methyl-2-oxo-1,2,3,4-tetrahydroquinolin-6-yl]-N-ethylmethanesulfonamide
null
null
null
InChI=1S/C26H20F4N4O2S/c1-4-15-6-5-7-21(34-25(35)33(3)31-32-34)18(15)12-36-22-10-14(2)17(11-20(22)26(28,29)30)19-13-37-24(23(19)27)16-8-9-16/h1,5-7,10-11,13,16H,8-9,12H2,2-3H3
ACEGTZGAGMWKCV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=C(C=C(C3=CSC(C4CC4)=C3F)C(C)=C2)C(F)(F)F)C(=CC=C1)C#C
C26H20F4N4O2S
null
null
1-(2-{[4-(5-cyclopropyl-4-fluorothiophen-3-yl)-5-methyl-2-(trifluoromethyl)phenoxy]methyl}-3-ethynylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H16BrN7O3/c1-13-19(32-18-9-4-3-6-14(18)10-23)11-24-20(25-13)31-12-15-16(22)7-5-8-17(15)29-21(30)28(2)26-27-29/h3-9,11H,12H2,1-2H3
ACELYEFIHHGNPK-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(COC2=NC=C(OC3=C(C=CC=C3)C#N)C(C)=N2)C(Br)=CC=C1
C21H16BrN7O3
null
null
2-[(2-{[2-bromo-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methoxy}-4-methylpyrimidin-5-yl)oxy]benzonitrile
null
null
null
InChI=1S/C12H12O4/c1-16-11(14)12(15)7-6-8-4-2-3-5-9(8)10(12)13/h2-7,10,13,15H,1H3/t10-,12+/m1/s1
ACEPHAAEBUVHCB-PWSUYJOCSA-N
COC(=O)[C@]1(O)C=CC2=CC=CC=C2[C@H]1O
C12H12O4
COC(=O)C1(O)C=CC2=CC=CC=C2C1O
null
methyl (1R,2S)-1,2-dihydroxy-1,2-dihydronaphthalene-2-carboxylate
null
null
null
InChI=1S/C15H16O3/c1-16-14-7-6-13(11-4-2-3-5-12(11)14)15(10-14)17-8-9-18-15/h2-7,13H,8-10H2,1H3
ACEQMASHTDVHLQ-UHFFFAOYSA-N
COC12CC3(C(C=C1)C4=CC=CC=C24)OCCO3
C15H16O3
COC12CC3(C(C=C1)C4=CC=CC=C24)OCCO3
1'-methoxyspiro[1,3-dioxolane-2,12'-tricyclo[6.2.2.02,7]dodeca-2,4,6,9-tetraene]
1'-methoxyspiro[1,3-dioxolane-2,9'-tricyclo[6.2.2.0²,⁷]dodecane]-2',4',6',11'-tetraene
{"alternativeParents":["CHEMONTID:0000023","CHEMONTID:0004472","CHEMONTID:0001316","CHEMONTID:0004140","CHEMONTID:0001167","CHEMONTID:0004150"],"directParent":"CHEMONTID:0000048","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteropolycyclic compounds","substituents":["Tetralin","N...
null
null
InChI=1S/C29H40O14/c1-8-13-36-26-23(39-16(2)30)21(19(31)14-37-26)41-27-24(40-25(32)17-9-11-18(33-5)12-10-17)22-20(15-38-27)42-28(3,34-6)29(4,35-7)43-22/h8-12,19-24,26-27,31H,1,13-15H2,2-7H3/t19-,20+,21-,22-,23+,24+,26+,27-,28-,29-/m0/s1
ACESEPYCQZTTHX-AMPOMITDSA-N
[H][C@@]12CO[C@@H](O[C@H]3[C@@H](O)CO[C@@H](OCC=C)[C@@H]3OC(C)=O)[C@H](OC(=O)C3=CC=C(OC)C=C3)[C@@]1([H])O[C@](C)(OC)[C@@](C)(OC)O2
C29H40O14
null
null
(2S,3S,4aR,7S,8R,8aS)-7-{[(2R,3R,4S,5S)-3-(acetyloxy)-5-hydroxy-2-(prop-2-en-1-yloxy)oxan-4-yl]oxy}-2,3-dimethoxy-2,3-dimethyl-hexahydro-2H-pyrano[3,4-b][1,4]dioxin-8-yl 4-methoxybenzoate
null
null
null
InChI=1S/C37H23N3/c38-24-25-20-22-27(23-21-25)40-35-19-7-5-13-29(35)31-15-9-17-33(37(31)40)32-16-8-14-30-28-12-4-6-18-34(28)39(36(30)32)26-10-2-1-3-11-26/h1-23H
ACESJRCDUAZNOT-UHFFFAOYSA-N
N#CC1=CC=C(C=C1)N1C2=CC=CC=C2C2=CC=CC(=C12)C1=C2N(C3=CC=CC=C3C2=CC=C1)C1=CC=CC=C1
C37H23N3
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2C(=CC=C4)C5=CC=CC6=C5N(C7=CC=CC=C67)C8=CC=C(C=C8)C#N
4-[1-(9-phenylcarbazol-1-yl)carbazol-9-yl]benzonitrile
4-{9'-phenyl-9H,9'H-[1,1'-bicarbazol]-9-yl}benzonitrile
null
null
null
InChI=1S/C21H23F3N2OS/c1-20(2,3)28(27)25-19(21(22,23)24)17-14-26(13-15-9-5-4-6-10-15)18-12-8-7-11-16(17)18/h4-12,14,19,25H,13H2,1-3H3/t19-,28-/m0/s1
ACEUMNOYQDRJSB-VKGTZQKMSA-N
CC(C)(C)[S@](=O)N[C@@H](C1=CN(CC2=CC=CC=C2)C2=CC=CC=C12)C(F)(F)F
C21H23F3N2OS
null
null
(S)-N-[(1S)-1-(1-benzyl-1H-indol-3-yl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
null
null
null
InChI=1S/C20H27N7OS2/c1-7-15-11-21-27(18(15)13(2)3)22-19(29-6)30-12-16-14(4)9-8-10-17(16)26-20(28)25(5)23-24-26/h8-11,13H,7,12H2,1-6H3
ACFCEIZWZPHUSX-UHFFFAOYSA-N
CCC1=C(C(C)C)N(N=C(SC)SCC2=C(C=CC=C2C)N2N=NN(C)C2=O)N=C1
C20H27N7OS2
null
null
1-(2-{[({[4-ethyl-5-(propan-2-yl)-1H-pyrazol-1-yl]imino}(methylsulfanyl)methyl)sulfanyl]methyl}-3-methylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C36H38N4O4/c1-8-22-18(3)27-15-31-23(10-9-17(2)41)19(4)26(38-31)14-28-20(5)24(11-12-33(43)44-7)35(39-28)25-13-32(42)34-21(6)29(40-36(25)34)16-30(22)37-27/h9-10,14-16,20,24,38,40H,8,11-13H2,1-7H3/b10-9+,26-14-,27-15?,28-14?,29-16?,30-16-,31-15-,35-25-/t20-,24-/m0/s1
ACFGOGDHHVEOBA-CDDXARPOSA-N
CCC1=C(C)C2=N\C\1=C/C1=C(C)C3=C(N1)\C(CC3=O)=C1/N=C(/C=C3\N/C(=C\2)C(\C=C\C(C)=O)=C3C)[C@@H](C)[C@@H]1CCC(=O)OC
C36H38N4O4
null
null
methyl 3-[(21S,22S)-11-ethyl-12,17,21,26-tetramethyl-4-oxo-16-[(1E)-3-oxobut-1-en-1-yl]-7,23,24,25-tetraazahexacyclo[18.2.1.1⁵,⁸.1¹⁰,¹³.1¹⁵,¹⁸.0²,⁶]hexacosa-1,5,8(26),9,11,13(25),14,16,18,20(23)-decaen-22-yl]propanoate
null
null
null
InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)
ACFIXJIJDZMPPO-UHFFFAOYSA-N
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
C21H30N7O17P3
C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C(N=CN=C54)N)OP(=O)(O)O)O)O)O
[[5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
{[2-(6-amino-9H-purin-9-yl)-5-[({[({[5-(3-carbamoyl-1,4-dihydropyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-4-hydroxyoxolan-3-yl]oxy}phosphonic acid
{"alternativeParents":["CHEMONTID:0001293","CHEMONTID:0001618","CHEMONTID:0002208","CHEMONTID:0001268","CHEMONTID:0002259","CHEMONTID:0002203","CHEMONTID:0002987","CHEMONTID:0001541","CHEMONTID:0002254","CHEMONTID:0001804","CHEMONTID:0001262","CHEMONTID:0003458","CHEMONTID:0000367","CHEMONTID:0002311","CHEMONTID:000388...
null
null
InChI=1S/C21H19F3N4O2/c1-3-29-12-19-17(6-7-20(26-19)30-13-21(22,23)24)18-8-9-28(27-18)16-5-4-14(2)15(10-16)11-25/h4-10H,3,12-13H2,1-2H3
ACFKKLJPWTWPLW-UHFFFAOYSA-N
CCOCC1=C(C=CC(OCC(F)(F)F)=N1)C1=NN(C=C1)C1=CC(C#N)=C(C)C=C1
C21H19F3N4O2
null
null
5-{3-[2-(ethoxymethyl)-6-(2,2,2-trifluoroethoxy)pyridin-3-yl]-1H-pyrazol-1-yl}-2-methylbenzonitrile
null
null
null
InChI=1S/C15H13BrFNO2S/c1-10-8-18-9-14(21(2,19)20)15(10)13(17)7-11-3-5-12(16)6-4-11/h3-9H,1-2H3
ACFLJIZLXPRKMR-UHFFFAOYSA-N
CC1=C(C(F)=CC2=CC=C(Br)C=C2)C(=CN=C1)[S](C)(=O)=O
C15H13BrFNO2S
null
null
4-[2-(4-bromophenyl)-1-fluoroethenyl]-3-methanesulfonyl-5-methylpyridine
null
null
null
InChI=1S/C48H76N12O15S/c1-7-25(6)39(60-40(66)27(49)13-18-37(64)65)47(73)55-30(20-26-11-9-8-10-12-26)43(69)53-28(14-16-34(50)61)41(67)58-33(22-76)45(71)54-29(15-17-35(51)62)42(68)59-38(24(4)5)46(72)56-31(21-36(52)63)44(70)57-32(48(74)75)19-23(2)3/h8-12,23-25,27-33,38-39,76H,7,13-22,49H2,1-6H3,(H2,50,61)(H2,51,62)(H2,52,...
ACFOFRXTTWQWGI-FKAVOKDCSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
C48H76N12O15S
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-amino-4-carboxybutanamido]-3-methylpentanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-3-sulfanylpropanamido]-4-carbamoylbutanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-4-methylpentanoic acid
null
null
null
InChI=1S/C16H19NO2.C2H4O2/c1-18-15-9-8-14(10-16(15)19-2)12-17-11-13-6-4-3-5-7-13;1-2(3)4/h3-10,17H,11-12H2,1-2H3;1H3,(H,3,4)
ACFQHICJWFEHMP-UHFFFAOYSA-N
CC(O)=O.COC1=C(OC)C=C(CNCC2=CC=CC=C2)C=C1
C18H23NO4
null
null
acetic acid; benzyl[(3,4-dimethoxyphenyl)methyl]amine
null
null
null
InChI=1S/C25H27N5O/c26-25-23-24(21-13-12-19(16-22(21)28-25)18-8-2-1-3-9-18)30(17-27-23)14-6-7-15-31-29-20-10-4-5-11-20/h1-3,8-9,12-13,16-17H,4-7,10-11,14-15H2,(H2,26,28)
ACFUFXUOPNPFBX-UHFFFAOYSA-N
NC1=NC2=CC(=CC=C2C2=C1N=CN2CCCCON=C1CCCC1)C1=CC=CC=C1
C25H27N5O
null
null
1-{4-[(cyclopentylideneamino)oxy]butyl}-7-phenyl-1H-imidazo[4,5-c]quinolin-4-amine
null
null
null
InChI=1S/C23H26ClN5O4/c1-6-16-8-7-9-19(29-22(30)27(5)25-26-29)17(16)12-32-21-10-13(2)20(11-18(21)24)28-14(3)15(4)33-23(28)31/h7-11,14-15H,6,12H2,1-5H3
ACFXEQTVHHDELA-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(N2C(C)C(C)OC2=O)C(C)=C1
C23H26ClN5O4
null
null
1-(2-{[2-chloro-4-(4,5-dimethyl-2-oxo-1,3-oxazolidin-3-yl)-5-methylphenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C10H11F4N3O2/c1-17(2)7(18)4-19-9-5(10(12,13)14)3-6(11)8(15)16-9/h3H,4H2,1-2H3,(H2,15,16)
ACFXRMWRWYHLMV-UHFFFAOYSA-N
CN(C)C(=O)COC1=C(C=C(F)C(N)=N1)C(F)(F)F
C10H11F4N3O2
null
null
2-{[6-amino-5-fluoro-3-(trifluoromethyl)pyridin-2-yl]oxy}-N,N-dimethylacetamide
null
null
null
InChI=1S/C35H55N2O4P/c1-29(2)37(30(3)4)42(41-28-16-26-36)40-27-15-13-11-9-7-8-10-12-14-17-35(31-18-22-33(38-5)23-19-31)32-20-24-34(39-6)25-21-32/h18-25,29-30,35H,7-17,27-28H2,1-6H3
ACFYRLCLZUVBDF-UHFFFAOYSA-N
COC1=CC=C(C=C1)C(CCCCCCCCCCCOP(OCCC#N)N(C(C)C)C(C)C)C1=CC=C(OC)C=C1
C35H55N2O4P
null
null
3-[({[12,12-bis(4-methoxyphenyl)dodecyl]oxy}[bis(propan-2-yl)amino]phosphanyl)oxy]propanenitrile
null
null
null
InChI=1S/C14H10N2STe/c1-15-18(16-12-17,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H
ACFYVVJKMGXNGF-UHFFFAOYSA-N
S=C=N[Te]([N+]#[C-])(C1=CC=CC=C1)C1=CC=CC=C1
C14H10N2STe
null
null
(phenylisothiocyanato-λ⁴-tellanyl)benzene
null
null
null
InChI=1S/C24H24N8O4S/c1-4-25-14-22(34)31(2)20-9-8-15(13-26-20)10-19(33)18-12-21(37(3)36)30-32(18)17-7-5-6-16(11-17)23-27-24(35)29-28-23/h5-9,11-13,25H,4,10,14H2,1-3H3
ACFYYAHQBVASBS-UHFFFAOYSA-N
CCNCC(=O)N(C)C1=NC=C(CC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)[S](C)=O)C=C1
C24H24N8O4S
CCNCC(=O)N(C)C1=NC=C(CC(=O)C2=CC(=NN2C2=CC(=CC=C2)C2=NC(=O)N=N2)S(C)=O)C=C1
null
2-(ethylamino)-N-[5-(2-{3-methanesulfinyl-1-[3-(3-oxo-3H-1,2,4-triazol-5-yl)phenyl]-1H-pyrazol-5-yl}-2-oxoethyl)pyridin-2-yl]-N-methylacetamide
null
null
null
InChI=1S/C28H28N2O6S/c1-35-26(32)23(17-20-11-5-2-6-12-20)29-25(31)24(19-37-27(33)22-15-9-4-10-16-22)30-28(34)36-18-21-13-7-3-8-14-21/h2-16,23-24H,17-19H2,1H3,(H,29,31)(H,30,34)/t23-,24-/m0/s1
ACGAAQWVNRLPTE-ZEQRLZLVSA-N
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CSC(=O)C1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
C28H28N2O6S
COC(=O)C(CC1=CC=CC=C1)NC(=O)C(CSC(=O)C1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1
null
methyl (2S)-2-[(2R)-3-(benzoylsulfanyl)-2-{[(benzyloxy)carbonyl]amino}propanamido]-3-phenylpropanoate
null
null
null
InChI=1S/C22H16F5N7O2S/c1-11-7-18(37-10-13-14(23)5-4-6-16(13)34-21(35)33(3)30-31-34)15(24)8-12(11)19-17(9-28)32(2)29-20(19)36-22(25,26)27/h4-8H,10H2,1-3H3
ACGAFQZRYZATSV-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CSC2=CC(C)=C(C=C2F)C2=C(C#N)N(C)N=C2OC(F)(F)F)C(F)=CC=C1
C22H16F5N7O2S
null
null
4-[5-fluoro-4-({[2-fluoro-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)-2-methylphenyl]-1-methyl-3-(trifluoromethoxy)-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C33H27F5N6O2/c34-26-13-20(24-7-2-1-4-19(24)17-43(21-8-9-21)22-10-11-22)14-27(35)25(26)15-29(45)28-16-30(33(36,37)38)42-44(28)23-6-3-5-18(12-23)31-40-41-32(39)46-31/h1-7,12-14,16,21-22H,8-11,15,17H2,(H2,39,41)
ACGCVGVCZSSVNM-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)N1N=C(C=C1C(=O)CC1=C(F)C=C(C=C1F)C1=C(CN(C2CC2)C2CC2)C=CC=C1)C(F)(F)F
C33H27F5N6O2
null
null
1-{1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-3-(trifluoromethyl)-1H-pyrazol-5-yl}-2-{2'-[(dicyclopropylamino)methyl]-3,5-difluoro-[1,1'-biphenyl]-4-yl}ethan-1-one
null
null
null
InChI=1S/C15H12BrNO2S/c16-12-7-5-11(6-8-12)15(19)9-17(10-18)13-3-1-2-4-14(13)20-15/h1-8,10,19H,9H2
ACGIDWQNUIELJF-UHFFFAOYSA-N
OC1(CN(C=O)C2=CC=CC=C2S1)C1=CC=C(Br)C=C1
C15H12BrNO2S
null
null
2-(4-bromophenyl)-2-hydroxy-3,4-dihydro-2H-1,4-benzothiazine-4-carbaldehyde
null
null
null
InChI=1S/C30H22O4S2/c1-33-29(31)27-23(19-11-5-3-6-12-19)25(21-15-9-17-35-21)26(22-16-10-18-36-22)24(28(27)30(32)34-2)20-13-7-4-8-14-20/h3-18H,1-2H3
ACGNKQBDCLXJRM-UHFFFAOYSA-N
COC(=O)C1=C(C2=CC=CC=C2)C(C2=CC=CS2)=C(C2=CC=CS2)C(C2=CC=CC=C2)=C1C(=O)OC
C30H22O4S2
null
null
2,3-dimethyl 4-phenyl-5,6-bis(thiophen-2-yl)-[1,1'-biphenyl]-2,3-dicarboxylate
null
null
null
InChI=1S/C46H62N4O8/c1-51-29-33-55-25-21-49(22-26-56-34-30-52-2)43-13-9-39(10-14-43)5-7-41-17-19-47-45(37-41)46-38-42(18-20-48-46)8-6-40-11-15-44(16-12-40)50(23-27-57-35-31-53-3)24-28-58-36-32-54-4/h5-20,37-38H,21-36H2,1-4H3/b7-5+,8-6+
ACGRACMFNOCBSH-KQQUZDAGSA-N
COCCOCCN(CCOCCOC)C1=CC=C(\C=C\C2=CC=NC(=C2)C2=CC(\C=C\C3=CC=C(C=C3)N(CCOCCOC)CCOCCOC)=CC=N2)C=C1
C46H62N4O8
null
null
1-(2,5,11,14-tetraoxa-8-azapentadecan-8-yl)-4-[(E)-2-{4'-[(E)-2-[4-(2,5,11,14-tetraoxa-8-azapentadecan-8-yl)phenyl]ethenyl]-[2,2'-bipyridin]-4-yl}ethenyl]benzene
null
null
null
InChI=1S/C20H23N2O2.ClHO4/c1-14-17-6-2-4-8-19(17)21(20-9-5-3-7-18(14)20)15-10-12-16(13-11-15)22(23)24;2-1(3,4)5/h10-13H,2-9H2,1H3;(H,2,3,4,5)/q+1;/p-1
ACGRHIVYCVEZTP-UHFFFAOYSA-M
[O-][Cl](=O)(=O)=O.CC1=C2CCCCC2=[N+](C2=C1CCCC2)C1=CC=C(C=C1)[N](=O)=O
C20H23ClN2O6
null
null
9-methyl-10-(4-nitrophenyl)-1,2,3,4,5,6,7,8-octahydro-10λ⁵-acridin-10-ylium perchlorate
null
null
null
InChI=1S/C8H13NO3/c1-3-12-7(11)8(6(9)10)4-5(8)2/h5H,3-4H2,1-2H3,(H2,9,10)
ACGSOPRNYVHDCV-UHFFFAOYSA-N
CCOC(=O)C1(CC1C)C(N)=O
C8H13NO3
null
null
ethyl 1-carbamoyl-2-methylcyclopropane-1-carboxylate
null
null
null
InChI=1S/C18H24O3/c1-14-4-3-11-18(12-19,13-20)17(14)10-7-15-5-8-16(21-2)9-6-15/h5-10,19-20H,3-4,11-13H2,1-2H3
ACGWFYQVBMCHFA-UHFFFAOYSA-N
COC1=CC=C(C=CC2=C(C)CCCC2(CO)CO)C=C1
C18H24O3
null
null
[1-(hydroxymethyl)-2-[2-(4-methoxyphenyl)ethenyl]-3-methylcyclohex-2-en-1-yl]methanol
null
null
null
InChI=1S/C36H33ClF3N7O2/c37-29-19-21(27-13-2-1-6-23(27)20-46(24-8-4-9-24)25-10-5-11-25)14-15-30(29)45-17-16-28-31(34(45)48)47(44-32(28)36(38,39)40)26-12-3-7-22(18-26)33-42-43-35(41)49-33/h1-3,6-7,12-15,18-19,24-25H,4-5,8-11,16-17,20H2,(H2,41,43)
ACHBADDPYNQOBA-UHFFFAOYSA-N
NC1=NN=C(O1)C1=CC=CC(=C1)N1N=C(C2=C1C(=O)N(CC2)C1=C(Cl)C=C(C=C1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C(F)(F)F
C36H33ClF3N7O2
NC1=NN=C(O1)C1=CC=CC(=C1)N1N=C(C2=C1C(=O)N(CC2)C1=C(Cl)C=C(C=C1)C1=C(CN(C2CCC2)C2CCC2)C=CC=C1)C(F)(F)F
null
1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-6-{3-chloro-2'-[(dicyclobutylamino)methyl]-[1,1'-biphenyl]-4-yl}-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-7-one
null
null
null
InChI=1S/C25H25FN2O5/c1-30-19-10-7-15(11-18(19)27)23-22(14-5-8-16(26)9-6-14)25(29)28(23)17-12-20(31-2)24(33-4)21(13-17)32-3/h5-13,22-23H,27H2,1-4H3
ACHCHZWWPXHTMK-UHFFFAOYSA-N
COC1=CC(=CC(OC)=C1OC)N1C(C(C1=O)C1=CC=C(F)C=C1)C1=CC(N)=C(OC)C=C1
C25H25FN2O5
COC1=CC(=CC(OC)=C1OC)N1C(C(C1=O)C1=CC=C(F)C=C1)C1=CC(N)=C(OC)C=C1
4-(3-amino-4-methoxyphenyl)-3-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
4-(3-amino-4-methoxyphenyl)-3-(4-fluorophenyl)-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
{"alternativeParents":["CHEMONTID:0000170","CHEMONTID:0002200","CHEMONTID:0004670","CHEMONTID:0003999","CHEMONTID:0004742","CHEMONTID:0000138","CHEMONTID:0004113","CHEMONTID:0000128","CHEMONTID:0001100","CHEMONTID:0001031","CHEMONTID:0001664","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000151...
{"ep":1,"us":1}
null
InChI=1S/C15H11ClF3N3O3S2/c1-7-3-12(26-8(7)2)27(24,25)21-14(23)11-6-22-5-9(15(17,18)19)4-10(16)13(22)20-11/h3-6H,1-2H3,(H,21,23)
ACHGPONVEYGENM-UHFFFAOYSA-N
CC1=C(C)C=C(S1)[S](=O)(=O)NC(=O)C1=CN2C=C(C=C(Cl)C2=N1)C(F)(F)F
C15H11ClF3N3O3S2
null
null
8-chloro-N-[(4,5-dimethylthiophen-2-yl)sulfonyl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine-2-carboxamide
null
null
null
InChI=1S/C75H108N22O24/c1-34(2)25-42(76)63(109)93-50(30-56(79)101)73(119)96-23-13-20-52(96)69(115)85-36(4)61(107)88-45(26-39-15-8-7-9-16-39)65(111)87-44(19-12-22-82-75(80)81)64(110)84-35(3)60(106)89-47(28-54(77)99)68(114)95-59(38(6)98)71(117)86-37(5)62(108)92-49(29-55(78)100)72(118)97-24-14-21-53(97)70(116)91-48(31-57(...
ABESLPQGAXYCIK-KGJASDBXSA-N
CC(C)C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC(O)=O)C(O)=O
C75H108N22O24
null
null
(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-phenylpropanamido]-5-carbamimidamidopentanamido]propanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]pr...
null
null
null
InChI=1S/C21H28O8/c1-11(22)29-10-16(25)21(27)8-7-13-12-5-6-15(24)20(3,18(26)28-4)17(12)14(23)9-19(13,21)2/h12-13,17,27H,5-10H2,1-4H3/t12-,13-,17+,19-,20-,21-/m0/s1
ABEUIAUASVXQPW-UKTJXVSQSA-N
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC(=O)[C@]1(C)C(=O)OC
C21H28O8
[H]C12CCC(O)(C(=O)COC(C)=O)C1(C)CC(=O)C1([H])C2([H])CCC(=O)C1(C)C(=O)OC
null
methyl (3R,3aS,5aS,6R,9aS,9bS)-3-[2-(acetyloxy)acetyl]-3-hydroxy-3a,6-dimethyl-5,7-dioxo-dodecahydro-1H-cyclopenta[a]naphthalene-6-carboxylate
null
null
null
InChI=1S/C18H20F3N7/c1-28-15-12(9-24-28)14(27-17(7-8-17)18(19,20)21)25-16(26-15)23-10-13(22)11-5-3-2-4-6-11/h2-6,9,13H,7-8,10,22H2,1H3,(H2,23,25,26,27)/t13-/m0/s1
ABEZGLWDZQVQHR-ZDUSSCGKSA-N
CN1C2=NC(=NC(=C2C=N1)NC3(CC3)C(F)(F)F)NC[C@@H](C4=CC=CC=C4)N
C18H20F3N7
CN1C2=NC(=NC(=C2C=N1)NC3(CC3)C(F)(F)F)NCC(C4=CC=CC=C4)N
6-N-[(2R)-2-amino-2-phenylethyl]-1-methyl-4-N-[1-(trifluoromethyl)cyclopropyl]pyrazolo[3,4-d]pyrimidine-4,6-diamine
N6-[(2R)-2-amino-2-phenylethyl]-1-methyl-N4-[1-(trifluoromethyl)cyclopropyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
null
null
null