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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/C13H8ClFN4O2S/c1-20-11-3-2-9(21-13-16-5-7(14)6-17-13)12(18-11)8-4-10(15)22-19-8/h2-6H,1H3
BKDFZXBBTKVWLM-UHFFFAOYSA-N
COC1=NC(C2=NSC(F)=C2)=C(OC2=NC=C(Cl)C=N2)C=C1
C13H8ClFN4O2S
null
null
5-chloro-2-{[2-(5-fluoro-1,2-thiazol-3-yl)-6-methoxypyridin-3-yl]oxy}pyrimidine
null
null
null
InChI=1S/C37H32F3N3.Pt/c1-35(2,3)25-17-27(22-10-9-11-23(16-22)31-14-13-24(21-42-31)37(38,39)40)33-28(18-25)29-19-26(36(4,5)6)20-30(34(29)43-33)32-12-7-8-15-41-32;/h7-15,17-21H,1-6H3;/q-2;+2
BKDKKOUMPUINFH-UHFFFAOYSA-N
CC(C)(C)C1=CC2=C(C(=C1)C3=CC=CC(=[C-]3)C4=NC=C(C=C4)C(F)(F)F)[N-]C5=C2C=C(C=C5C6=CC=CC=N6)C(C)(C)C.[Pt+2]
C37H32F3N3Pt
CC(C)(C)C1=CC2=C(C(=C1)C3=CC=CC(=[C-]3)C4=NC=C(C=C4)C(F)(F)F)[N-]C5=C2C=C(C=C5C6=CC=CC=N6)C(C)(C)C.[Pt+2]
3,6-ditert-butyl-1-pyridin-2-yl-8-[3-[5-(trifluoromethyl)pyridin-2-yl]benzene-2-id-1-yl]carbazol-9-ide;platinum(2+)
null
null
null
null
InChI=1S/C25H29FN4O/c26-21-4-1-17(2-5-21)13-18-8-11-30(12-9-18)16-20-14-24(20)29-25(31)28-22-6-3-19-7-10-27-23(19)15-22/h1-7,10,15,18,20,24,27H,8-9,11-14,16H2,(H2,28,29,31)/t20-,24-/m1/s1
BKDKOYGKBLDVSA-HYBUGGRVSA-N
FC1=CC=C(CC2CCN(C[C@H]3C[C@H]3NC(=O)NC3=CC=C4C=CNC4=C3)CC2)C=C1
C25H29FN4O
FC1=CC=C(CC2CCN(CC3CC3NC(=O)NC3=CC=C4C=CNC4=C3)CC2)C=C1
null
3-[(1R,2R)-2-({4-[(4-fluorophenyl)methyl]piperidin-1-yl}methyl)cyclopropyl]-1-(1H-indol-6-yl)urea
null
null
null
InChI=1S/C16H11F8NO2S/c17-11(5-9-2-1-3-10(4-9)28(26)16(22,23)24)14-12(18)6-25-7-13(14)27-8-15(19,20)21/h1-4,6-7,11H,5,8H2
BKDKRBWVEYDSPQ-UHFFFAOYSA-N
FC(CC1=CC(=CC=C1)[S](=O)C(F)(F)F)C1=C(F)C=NC=C1OCC(F)(F)F
C16H11F8NO2S
null
null
3-fluoro-4-[1-fluoro-2-(3-trifluoromethanesulfinylphenyl)ethyl]-5-(2,2,2-trifluoroethoxy)pyridine
null
null
null
InChI=1S/C6H15N3/c1-6(7)9(3)5-4-8-2/h7-8H,4-5H2,1-3H3
BKDQEXMMGKOJDK-UHFFFAOYSA-N
CC(=N)N(C)CCNC
C6H15N3
CC(=N)N(C)CCNC
N-methyl-N-[2-(methylamino)ethyl]ethanimidamide
N-methyl-N-[2-(methylamino)ethyl]ethanimidamide
null
null
null
InChI=1S/C21H16Cl2N2O4/c1-4-29-20(26)9-18(13-5-15(22)8-16(23)6-13)19(10-24)14-7-17(21(27)28-3)12(2)25-11-14/h1,5-8,11,18-19H,9H2,2-3H3/t18-,19-/m1/s1
BKDSFVLAGJRPTG-PVIFGLDDSA-N
COC(=O)C1=CC(=CN=C1C)[C@@H](C#N)[C@H](CC(=O)OC#C)C1=CC(Cl)=CC(Cl)=C1
C21H16Cl2N2O4
null
null
methyl 5-[(1S,2S)-1-cyano-2-(3,5-dichlorophenyl)-4-(ethynyloxy)-4-oxobutyl]-2-methylpyridine-3-carboxylate
null
null
null
InChI=1S/C25H27NO5/c1-5-15-29-22-12-9-20(17-23(22)28-4)13-14-26-25(27)24(30-16-6-2)18-31-21-10-7-19(3)8-11-21/h1-2,7-12,17,24H,13-16,18H2,3-4H3,(H,26,27)/t24-/m1/s1
BKDSGFUYSZGWLE-XMMPIXPASA-N
COC1=C(OCC#C)C=CC(CCNC(=O)[C@@H](COC2=CC=C(C)C=C2)OCC#C)=C1
C25H27NO5
CC1=CC=C(C=C1)OCC(C(=O)NCCC2=CC(=C(C=C2)OCC#C)OC)OCC#C
(2R)-N-[2-(3-methoxy-4-prop-2-ynoxyphenyl)ethyl]-3-(4-methylphenoxy)-2-prop-2-ynoxypropanamide
(2R)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-3-(4-methylphenoxy)-2-(prop-2-yn-1-yloxy)propanamide
{"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0001091","CHEMONTID:0000128","CHEMONTID:0001540","CHEMONTID:0001663","CHEMONTID:0001167","CHEMONTID:0004478","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000138","intermediateNodes":[...
{"ca":1,"ep":2,"us":1,"wo":1}
null
InChI=1S/C27H29FN2O10S4/c1-30-27(40-44(38,39)19-6-4-3-5-7-19)23(24(29-30)17-8-9-17)25(31)20-12-13-22(28)26(43(36,37)18-10-11-18)21(20)16-42(34,35)15-14-41(2,32)33/h3-7,12-13,17-18H,8-11,14-16H2,1-2H3
BKDUAACYLSYKMN-UHFFFAOYSA-N
CN1N=C(C2CC2)C(C(=O)C2=C(C[S](=O)(=O)CC[S](C)(=O)=O)C(=C(F)C=C2)[S](=O)(=O)C2CC2)=C1O[S](=O)(=O)C1=CC=CC=C1
C27H29FN2O10S4
null
null
4-[3-(cyclopropanesulfonyl)-4-fluoro-2-[(2-methanesulfonylethanesulfonyl)methyl]benzoyl]-3-cyclopropyl-1-methyl-1H-pyrazol-5-yl benzenesulfonate
null
null
null
InChI=1S/C76H101N23O22/c1-37(2)63(97-70(114)49(26-55(78)101)91-60(106)34-85-72(116)54-20-13-21-99(54)75(119)52(29-58(81)104)96-67(111)46(89-59(105)30-77)22-40-14-7-5-8-15-40)74(118)95-51(28-57(80)103)71(115)98-64(39(4)100)73(117)86-35-61(107)90-48(24-42-31-83-45-19-12-11-18-44(42)45)69(113)93-47(23-41-16-9-6-10-17-41)6...
BKDVZKBBFWAYSD-LPNRWOJQSA-N
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(O)=O
C76H101N23O22
null
null
(2S)-2-{2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-aminoacetamido)-3-phenylpropanamido]-3-carbamoylpropanoyl]pyrrolidin-2-yl]formamido}acetamido)-3-carbamoylpropanamido]-3-methylbutanamido]-3-carbamoylpropanamido]-3-hydroxybutanamido]acetamido}-3-(1H-indol-3-y...
null
null
null
InChI=1S/C20H27NO3SSi/c1-19-11-13-20(14-12-19)25(23,24)21(16-10-18-26(2,3)4)15-8-6-5-7-9-17-22/h5,8,11-14,17H,7,9,15-16H2,1-4H3
BKEBICVDDFGNBU-UHFFFAOYSA-N
CC1=CC=C(C=C1)[S](=O)(=O)N(CC=C=CCCC=O)CC#C[Si](C)(C)C
C20H27NO3SSi
null
null
4-methyl-N-(7-oxohepta-2,3-dien-1-yl)-N-[3-(trimethylsilyl)prop-2-yn-1-yl]benzene-1-sulfonamide
null
null
null
InChI=1S/C26H30FN7O5/c1-3-22-31-24(34(32-22)20-5-4-6-21(38-2)17(20)15-29-23(35)14-28)25(36)30-19-8-7-16(13-18(19)27)26(37)33-9-11-39-12-10-33/h4-8,13H,3,9-12,14-15,28H2,1-2H3,(H,29,35)(H,30,36)
BKEBOPLPUJCEAX-UHFFFAOYSA-N
CCC1=NN(C(=N1)C(=O)NC1=C(F)C=C(C=C1)C(=O)N1CCOCC1)C1=C(CNC(=O)CN)C(OC)=CC=C1
C26H30FN7O5
null
null
1-{2-[(2-aminoacetamido)methyl]-3-methoxyphenyl}-3-ethyl-N-[2-fluoro-4-(morpholine-4-carbonyl)phenyl]-1H-1,2,4-triazole-5-carboxamide
null
null
null
InChI=1S/C16H19NO3S/c1-12-8-10-14(11-9-12)21(18,19)17-16-7-5-4-6-15(16)13(2)20-3/h4-11,13,17H,1-3H3
BKECMSINWCNUFU-UHFFFAOYSA-N
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(C)OC
C16H19NO3S
CC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(C)OC
N-[2-(1-methoxyethyl)phenyl]-4-methylbenzenesulfonamide
N-[2-(1-methoxyethyl)phenyl]-4-methylbenzene-1-sulfonamide
null
null
null
InChI=1S/C18H20F2N2O2S/c1-11-9-21-17(22-10-11)24-13-6-5-12(19)15(20)14(13)16(25)23-8-7-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3
BKEGDFVLQMYMQZ-UHFFFAOYSA-N
CC1=CN=C(OC2=C(C(=S)OCCC(C)(C)C)C(F)=C(F)C=C2)N=C1
C18H20F2N2O2S
null
null
3,3-dimethylbutyl 2,3-difluoro-6-[(5-methylpyrimidin-2-yl)oxy]benzene-1-carbothioate
null
null
null
InChI=1S/C27H23NO/c1-2-8-20(9-3-1)18-19-28-22-16-14-21(15-17-22)27-23-10-4-6-12-25(23)29-26-13-7-5-11-24(26)27/h1-17,27-28H,18-19H2
BKEICDCIDPRCKX-UHFFFAOYSA-N
C(CC1=CC=CC=C1)NC1=CC=C(C=C1)C1C2=CC=CC=C2OC2=CC=CC=C12
C27H23NO
null
null
N-(2-phenylethyl)-4-(9H-xanthen-9-yl)aniline
null
null
null
InChI=1S/C25H26N2O/c1-3-17-5-11-23-20(13-17)15-26-24-12-6-18(4-2)14-21(24)16-27(23)25(26)19-7-9-22(28)10-8-19/h5-14,25,28H,3-4,15-16H2,1-2H3
BKEJQKYRAQAANG-UHFFFAOYSA-N
CCC1=CC=C2N3CC4=CC(CC)=CC=C4N(CC2=C1)C3C1=CC=C(O)C=C1
C25H26N2O
CCC1=CC=C2N3CC4=CC(CC)=CC=C4N(CC2=C1)C3C1=CC=C(O)C=C1
null
4-{5,13-diethyl-1,9-diazatetracyclo[7.7.1.0²,⁷.0¹⁰,¹⁵]heptadeca-2,4,6,10,12,14-hexaen-17-yl}phenol
null
null
null
InChI=1S/C27H29F3N2O4S/c1-4-16-35-23-11-8-21(18-24(23)34-3)13-15-32-26(33)25(36-17-5-2)19-31-14-12-20-6-9-22(10-7-20)37-27(28,29)30/h1-2,6-11,18,25,31H,12-17,19H2,3H3,(H,32,33)
BKEKNZDHMUDGTK-UHFFFAOYSA-N
COC1=C(OCC#C)C=CC(CCNC(=O)C(CNCCC2=CC=C(SC(F)(F)F)C=C2)OCC#C)=C1
C27H29F3N2O4S
COC1=C(OCC#C)C=CC(CCNC(=O)C(CNCCC2=CC=C(SC(F)(F)F)C=C2)OCC#C)=C1
null
N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-yn-1-yloxy)-3-[(2-{4-[(trifluoromethyl)sulfanyl]phenyl}ethyl)amino]propanamide
null
null
null
InChI=1S/C12H22O6/c1-11(2)15-6-8-10(18-12(3,4)16-8)9(17-11)7(14)5-13/h7-10,13-14H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1
BKELENOCPWLCGB-ZYUZMQFOSA-N
[H][C@@]12COC(C)(C)O[C@]([H])([C@H](O)CO)[C@]1([H])OC(C)(C)O2
C12H22O6
[H]C12COC(C)(C)OC([H])(C(O)CO)C1([H])OC(C)(C)O2
null
(1R)-1-[(3aR,4R,8aR)-2,2,6,6-tetramethyl-hexahydro-[1,3]dioxolo[4,5-e][1,3]dioxepin-4-yl]ethane-1,2-diol
null
null
null
InChI=1S/C15H16NO3.ClH/c1-18-12-6-7-15(19-2)13(10-12)14(17)11-16-8-4-3-5-9-16;/h3-10H,11H2,1-2H3;1H/q+1;/p-1
BKELFWQLOLZWLS-UHFFFAOYSA-M
[Cl-].COC1=CC(C(=O)C[N+]2=CC=CC=C2)=C(OC)C=C1
C15H16ClNO3
null
null
1-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]pyridin-1-ium chloride
null
null
null
InChI=1S/C98H158N24O27S3/c1-7-54(4)78(91(142)113-65(96(147)148)49-57-24-10-8-11-25-57)117-88(139)67(51-151)115-87(138)66(50-150)114-84(135)58(26-15-17-41-99)106-83(134)60(28-20-44-104-97(101)102)107-82(133)59(27-16-18-42-100)108-89(140)69-29-21-45-120(69)93(144)63(37-40-77(130)131)111-92(143)79(56(6)123)118-85(136)61(3...
BKEPGBUPPLCDCD-BWKAMOMYSA-N
[H][C@]12CS[C@@H](CCCCC(=O)NCCCCCC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(O)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](...
C98H158N24O27S3
null
null
(4S)-4-[(2S,3R)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamido}hexanamido)propanamido]-4-methylpentanamido]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]pyrrolidin-2-yl]formamido}-4-carboxybutanamido]-3-hydroxybutanamido]-5-[(2S)-2-{[(1S)-5-a...
null
null
null
InChI=1S/C8H18O3/c1-6(2)5-10-11-8(9)7(3)4/h6-9H,5H2,1-4H3/i5D2
BKEPQGZDRXRUFK-BFWBPSQCSA-N
[2H]C([2H])(OOC(O)C(C)C)C(C)C
C8H18O3
null
null
2-methyl-1-{[2-methyl(1,1-²H₂)propyl]peroxy}propan-1-ol
null
null
null
InChI=1S/C18H16BrF3N2OS2/c1-9(7-14-13(19)8-12(27-14)6-5-11-3-4-11)23-17(25)15-16(18(20,21)22)24-10(2)26-15/h8-9,11H,3-4,7H2,1-2H3,(H,23,25)
BKEQZPLYIZQQFT-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(S1)C#CC1CC1)NC(=O)C1=C(N=C(C)S1)C(F)(F)F
C18H16BrF3N2OS2
null
null
N-{1-[3-bromo-5-(2-cyclopropylethynyl)thiophen-2-yl]propan-2-yl}-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
null
null
null
InChI=1S/C30H25N5O4S/c1-2-24-31-25-27(36)34(17-16-19-8-4-3-5-9-19)30(38)35(28(25)40-24)18-20-12-14-21(15-13-20)22-10-6-7-11-23(22)26-32-29(37)39-33-26/h3-15H,2,16-18H2,1H3,(H,32,33,37)
BKERGUQLZTWVRY-UHFFFAOYSA-N
CCC1=NC2=C(S1)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6
C30H25N5O4S
CCC1=NC2=C(S1)N(C(=O)N(C2=O)CCC3=CC=CC=C3)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6
2-ethyl-4-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-6-(2-phenylethyl)-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
2-ethyl-4-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)-[1,1'-biphenyl]-4-yl]methyl}-6-(2-phenylethyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-d]pyrimidine-5,7-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004354","CHEMONTID:0004402","CHEMONTID:0000291","CHEMONTID:0003890","CHEMONTID:0000095","CHEMONTID:0004144","CHEMONTID:0000517","CHEMONTID:0000160","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:000...
{"ep":2,"us":1}
null
InChI=1S/C10H7O2S.C6H14N2.HI.Pt/c1-6(11)10-9(12)7-4-2-3-5-8(7)13-10;7-5-3-1-2-4-6(5)8;;/h2-5H,1H3;5-6H,1-4,7-8H2;1H;/q-1;;;+2/p-1
BKEWQFKREJEXIE-UHFFFAOYSA-M
[I-].CC1=[O][Pt++]2([NH2]C3CCCCC3[NH2]2)[O]=C2[C-]1SC1=CC=CC=C21
C16H21IN2O2PtS
null
null
null
null
null
null
InChI=1S/C46H66N10O10S2/c1-46(2)26-39(59)51-32(24-29-14-16-30(66-3)17-15-29)41(61)53-33(23-28-11-6-4-7-12-28)42(62)52-31(18-19-37(48)57)40(60)54-34(25-38(49)58)43(63)55-35(27-67-68-46)45(65)56-22-10-13-36(56)44(64)50-21-9-5-8-20-47/h4,6-7,11-12,14-17,31-36H,5,8-10,13,18-27,47H2,1-3H3,(H2,48,57)(H2,49,58)(H,50,64)(H,51,...
BKEWWLSLWNRIOT-NGTAMTFRSA-N
COC1=CC=C(C[C@@H]2NC(=O)CC(C)(C)SSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC3=CC=CC=C3)NC2=O)C(=O)N2CCC[C@H]2C(=O)NCCCCCN)C=C1
C46H66N10O10S2
null
null
(2S)-N-(5-aminopentyl)-1-[(4R,7S,10S,13S,16S)-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-methoxyphenyl)methyl]-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
null
null
null
InChI=1S/C32H30Cl2F3N3O3/c1-19(2)25-16-39-26(17-40(25)31(42)38-15-20-9-5-3-6-10-20)29(43-18-21-11-7-4-8-12-21)28(30(39)41)27-23(33)13-22(14-24(27)34)32(35,36)37/h3-14,19,25-26H,15-18H2,1-2H3,(H,38,42)
BKEZPRKQNMOLEJ-UHFFFAOYSA-N
CC(C)C1CN2C(CN1C(=O)NCC1=CC=CC=C1)C(OCC1=CC=CC=C1)=C(C2=O)C1=C(Cl)C=C(C=C1Cl)C(F)(F)F
C32H30Cl2F3N3O3
null
null
N-benzyl-8-(benzyloxy)-7-[2,6-dichloro-4-(trifluoromethyl)phenyl]-6-oxo-3-(propan-2-yl)-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazine-2-carboxamide
null
null
null
InChI=1S/C15H9F4NO5.C12H23N.Na/c16-11-2-1-7(6-20-11)8-3-9(12(13(21)22)14(23)24)5-10(4-8)25-15(17,18)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;/h1-6,12H,(H,21,22)(H,23,24);11-13H,1-10H2;
BKEZQIHDAXTKPL-UHFFFAOYSA-N
[Na].C1CCC(CC1)NC1CCCCC1.OC(=O)C(C(O)=O)C1=CC(=CC(OC(F)(F)F)=C1)C1=CN=C(F)C=C1
C27H32F4N2NaO5
null
null
2-[3-(6-fluoropyridin-3-yl)-5-(trifluoromethoxy)phenyl]propanedioic acid N-cyclohexylcyclohexanamine sodium
null
null
null
InChI=1S/C12H8BrClFN/c1-7-10(5-16-6-11(7)13)9-4-8(14)2-3-12(9)15/h2-6H,1H3
BKFAQPHOLXDBDH-UHFFFAOYSA-N
CC1=C(C=NC=C1C2=C(C=CC(=C2)Cl)F)Br
C12H8BrClFN
CC1=C(C=NC=C1C2=C(C=CC(=C2)Cl)F)Br
3-bromo-5-(5-chloro-2-fluorophenyl)-4-methylpyridine
3-bromo-5-(5-chloro-2-fluorophenyl)-4-methylpyridine
null
null
null
InChI=1S/C21H23ClN2O3/c1-6-14-7-8-15-9-11(2)12(3)10-16(15)17(14)18-19(27-13(4)25)20(22)23-24(5)21(18)26/h9-10H,6-8H2,1-5H3
BKFGIHPCRUPOLD-UHFFFAOYSA-N
CCC1=C(C2=CC(C)=C(C)C=C2CC1)C1=C(OC(C)=O)C(Cl)=NN(C)C1=O
C21H23ClN2O3
null
null
3-chloro-5-(2-ethyl-6,7-dimethyl-3,4-dihydronaphthalen-1-yl)-1-methyl-6-oxo-1,6-dihydropyridazin-4-yl acetate
null
null
null
InChI=1S/C16H13BrN2O/c1-9-3-5-11(6-4-9)15-18-14-12(16(20)19-15)7-10(2)8-13(14)17/h3-8H,1-2H3,(H,18,19,20)
BKFIYEIYZDRQIK-UHFFFAOYSA-N
CC1=CC=C(C=C1)C1=NC(=O)C2=CC(C)=CC(Br)=C2N1
C16H13BrN2O
null
null
8-bromo-6-methyl-2-(4-methylphenyl)-1,4-dihydroquinazolin-4-one
null
null
null
InChI=1S/C32H41ClF2N2O4/c1-4-6-7-8-10-25-29(32(39)40)23(21-11-14-27-22(17-21)15-16-41-27)18-36(25)19-28(38)37(20(3)9-5-2)26-13-12-24(34)30(33)31(26)35/h11-14,17,20,23,25,29H,4-10,15-16,18-19H2,1-3H3,(H,39,40)/t20?,23-,25+,29-/m1/s1
BKFLDKKLBNHCFR-VIXXHDTPSA-N
CCCCCC[C@H]1[C@@H]([C@H](CN1CC(=O)N(C(C)CCC)C1=C(F)C(Cl)=C(F)C=C1)C1=CC=C2OCCC2=C1)C(O)=O
C32H41ClF2N2O4
null
null
(2S,3R,4S)-1-{[(3-chloro-2,4-difluorophenyl)(pentan-2-yl)carbamoyl]methyl}-4-(2,3-dihydro-1-benzofuran-5-yl)-2-hexylpyrrolidine-3-carboxylic acid
null
null
null
InChI=1S/C43H73N11O15S2/c1-20(2)16-26(38(63)50-27(18-32(46)57)39(64)52-29(19-70)43(68)69)49-36(61)24(10-11-31(45)56)48-41(66)34(22(5)55)53-40(65)30-8-7-14-54(30)42(67)28(17-21(3)4)51-37(62)25(13-15-71-6)47-35(60)23(44)9-12-33(58)59/h20-30,34,55,70H,7-19,44H2,1-6H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,66)(H,49,61)(H,50,63...
BKFLVZXNCHAANQ-MFTZSAKXSA-N
CSCC[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(O)=O
C43H73N11O15S2
CSCCC(NC(=O)C(N)CCC(O)=O)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)NC(C(C)O)C(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)NC(CS)C(O)=O
null
(4S)-4-amino-4-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S,2R)-1-{[(1S)-3-carbamoyl-1-{[(1S)-1-{[(1S)-2-carbamoyl-1-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}ethyl]carbamoyl}-3-methylbutyl]carbamoyl}propyl]carbamoyl}-2-hydroxypropyl]carbamoyl}pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl}-3-(methylsulfanyl)propyl]carbamoyl...
null
null
null
InChI=1S/C19H19N7O2S/c1-5-17-20-10-14(11-21-17)22-18(28-6-2)29-12-15-13(3)8-7-9-16(15)26-19(27)25(4)23-24-26/h2,7-11H,5,12H2,1,3-4H3
BKFOEOKUWGDWSK-UHFFFAOYSA-N
CCC1=NC=C(C=N1)N=C(OC#C)SCC1=C(C=CC=C1C)N1N=NN(C)C1=O
C19H19N7O2S
null
null
1-{2-[({[(2-ethylpyrimidin-5-yl)imino](ethynyloxy)methyl}sulfanyl)methyl]-3-methylphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C16H22INO2/c1-3-10-18(11-4-2)12-9-16(19)20-13-14-7-5-6-8-15(14)17/h5-9,12H,3-4,10-11,13H2,1-2H3/b12-9+
BKFPGXOAAUQQLO-FMIVXFBMSA-N
CCCN(CCC)\C=C\C(=O)OCC1=C(I)C=CC=C1
C16H22INO2
null
null
(2-iodophenyl)methyl (2E)-3-(dipropylamino)prop-2-enoate
null
null
null
InChI=1S/C18H13F3N6S/c1-18(2,17-23-16(28-26-17)13-7-4-8-22-24-13)27-9-12(21)15(25-27)14-10(19)5-3-6-11(14)20/h3-9H,1-2H3
BKFQYAIOAFYEBX-UHFFFAOYSA-N
CC(C)(N1C=C(F)C(=N1)C1=C(F)C=CC=C1F)C1=NSC(=N1)C1=CC=CN=N1
C18H13F3N6S
null
null
3-(3-{2-[3-(2,6-difluorophenyl)-4-fluoro-1H-pyrazol-1-yl]propan-2-yl}-1,2,4-thiadiazol-5-yl)pyridazine
null
null
null
InChI=1S/C24H23F2N3O5/c1-5-29-22(30)19(20(21(28-29)32-6-2)34-23(31)13(3)4)18-15(12-27)11-10-14-8-7-9-16(17(14)18)33-24(25)26/h7-11,13,24H,5-6H2,1-4H3
BKFSCQVGNVWVQE-UHFFFAOYSA-N
CCOC1=NN(CC)C(=O)C(=C1OC(=O)C(C)C)C1=C(C=CC2=C1C(OC(F)F)=CC=C2)C#N
C24H23F2N3O5
null
null
5-[2-cyano-8-(difluoromethoxy)naphthalen-1-yl]-3-ethoxy-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl 2-methylpropanoate
null
null
null
InChI=1S/C28H39NOS2/c1-7-9-14-22(5)26(8-2)32-28(29-24-16-11-12-17-25(24)30-6)19-20-31-27-18-13-10-15-23(27)21(3)4/h10-13,15-22,26H,7-9,14H2,1-6H3/b20-19+,29-28?
BKFUNNDMQBVLPA-WTDHBRSYSA-N
CCCCC(C)C(CC)SC(\C=C\SC1=C(C=CC=C1)C(C)C)=NC1=C(OC)C=CC=C1
C28H39NOS2
null
null
(2E)-N-(2-methoxyphenyl)-1-[(4-methyloctan-3-yl)sulfanyl]-3-{[2-(propan-2-yl)phenyl]sulfanyl}prop-2-en-1-imine
null
null
null
InChI=1S/C13H26GeO2/c1-9(2)13(15)16-14(10(3)4,11(5)6)12(7)8/h10-12H,1H2,2-8H3
BKFXDMMYOBQBOL-UHFFFAOYSA-N
CC(C)[Ge](OC(=O)C(C)=C)(C(C)C)C(C)C
C13H26GeO2
CC(C)[Ge](C(C)C)(C(C)C)OC(=O)C(=C)C
tri(propan-2-yl)germyl 2-methylprop-2-enoate
tris(propan-2-yl)germyl 2-methylprop-2-enoate
{"alternativeParents":["CHEMONTID:0001137","CHEMONTID:0001370","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0003998","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003998","substituents":["Organic m...
null
null
InChI=1S/C17H14ClFN2O5S/c1-4-21-16(22)12(13(14(18)20-21)26-17(23)25-3)11-9-7-8(24-2)5-6-10(9)27-15(11)19/h5-7H,4H2,1-3H3
BKFYXGWSBGPRDN-UHFFFAOYSA-N
CCN1N=C(Cl)C(OC(=O)OC)=C(C2=C(F)SC3=CC=C(OC)C=C23)C1=O
C17H14ClFN2O5S
null
null
3-chloro-1-ethyl-5-(2-fluoro-5-methoxy-1-benzothiophen-3-yl)-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C23H30O10/c1-26-12-31-15-6-8-17(19(24)10-15)22(25)21(23(29-4)30-5)18-9-7-16(32-13-27-2)11-20(18)33-14-28-3/h6-11,21,23-24H,12-14H2,1-5H3
BKGDNDUWOLIIID-UHFFFAOYSA-N
COCOC1=CC(O)=C(C=C1)C(=O)C(C(OC)OC)C1=C(OCOC)C=C(OCOC)C=C1
C23H30O10
null
null
2-[2,4-bis(methoxymethoxy)phenyl]-1-[2-hydroxy-4-(methoxymethoxy)phenyl]-3,3-dimethoxypropan-1-one
null
null
null
InChI=1S/C23H23ClF3NO3/c1-4-30-22(29)21-18(17-8-7-15(23(25,26)27)12-19(17)28-21)6-5-9-31-16-10-13(2)20(24)14(3)11-16/h7-8,10-12,28H,4-6,9H2,1-3H3
BKGDQFHUSCPMDQ-UHFFFAOYSA-N
CCOC(=O)C1=C(CCCOC2=CC(C)=C(Cl)C(C)=C2)C2=CC=C(C=C2N1)C(F)(F)F
C23H23ClF3NO3
CCOC(=O)C1=C(C2=C(N1)C=C(C=C2)C(F)(F)F)CCCOC3=CC(=C(C(=C3)C)Cl)C
ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(trifluoromethyl)-1H-indole-2-carboxylate
ethyl 3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-(trifluoromethyl)-1H-indole-2-carboxylate
{"alternativeParents":["CHEMONTID:0004196","CHEMONTID:0004209","CHEMONTID:0002554","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000128","CHEMONTID:0001099","CHEMONTID:0002257","CHEMONTID:0001030","CHEMONTID:0004144","CHEMONTID:0001238","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0000278","CHEMONTID:000151...
{"us":1,"wo":1}
null
InChI=1S/C30H41N3O14/c1-16(34)41-15-23-25(44-17(2)35)26(45-18(3)36)27(46-19(4)37)30(47-23)43-14-21(31)28(39)33-22(29(40)32-5)11-12-24(38)42-13-20-9-7-6-8-10-20/h6-10,21-23,25-27,30H,11-15,31H2,1-5H3,(H,32,40)(H,33,39)/t21-,22-,23-,25-,26+,27+,30+/m1/s1
BKGFFYKMHKPNPZ-LIJGLLBMSA-N
CNC(=O)[C@@H](CCC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](N)CO[C@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
C30H41N3O14
CNC(=O)C(CCC(=O)OCC1=CC=CC=C1)NC(=O)C(N)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
benzyl (4R)-4-[[(2R)-2-amino-3-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropanoyl]amino]-5-(methylamino)-5-oxopentanoate
benzyl (4R)-4-[(2R)-2-amino-3-{[(2S,3S,4S,5R,6R)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]oxy}propanamido]-4-(methylcarbamoyl)butanoate
null
null
null
InChI=1S/C10H18OSi/c1-7-9(12(4,5)6)10(2,3)8-11/h8H,1H2,2-6H3
BKGGOXFQCXVVSO-UHFFFAOYSA-N
CC(C)(C=O)C(=C=C)[Si](C)(C)C
C10H18OSi
CC(C)(C=O)C(=C=C)[Si](C)(C)C
2,2-dimethyl-3-trimethylsilylpenta-3,4-dienal
2,2-dimethyl-3-(trimethylsilyl)penta-3,4-dienal
{"alternativeParents":["CHEMONTID:0003998","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0000124"],"directParent":"CHEMONTID:0003867","intermediateNodes":["CHEMONTID:0003195"],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0003194","substituents":["Trialkylsi...
null
null
InChI=1S/C22H23F3N8O2S/c1-4-19(36-12-15-13(2)6-5-7-18(15)33-21(34)32(3)30-31-33)28-29-20(35-22(23,24)25)17-11-26-16(10-27-17)14-8-9-14/h5-7,10-11,14H,4,8-9,12H2,1-3H3
BKGKDFNUORPFCX-UHFFFAOYSA-N
CCC(SCC1=C(C=CC=C1C)N1N=NN(C)C1=O)=NN=C(OC(F)(F)F)C1=NC=C(N=C1)C1CC1
C22H23F3N8O2S
null
null
trifluoromethyl 5-cyclopropyl-N-[1-({[2-methyl-6-(4-methyl-5-oxo-4,5-dihydro-1H-1,2,3,4-tetrazol-1-yl)phenyl]methyl}sulfanyl)propylidene]pyrazine-2-carbohydrazonate
null
null
null
InChI=1S/C22H22BrN5O3S/c1-5-14-11-15(19-20(23)24-21(31-19)32-4)9-10-18(14)30-12-16-13(2)7-6-8-17(16)28-22(29)27(3)25-26-28/h6-11H,5,12H2,1-4H3
BKGKQMGPYQRJNA-UHFFFAOYSA-N
CCC1=C(OCC2=C(C=CC=C2C)N2N=NN(C)C2=O)C=CC(=C1)C1=C(Br)N=C(O1)SC
C22H22BrN5O3S
null
null
1-[2-({4-[4-bromo-2-(methylsulfanyl)-1,3-oxazol-5-yl]-2-ethylphenoxy}methyl)-3-methylphenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H25BrN2O4S/c1-5-8-13-10-11-15-14(12-13)17(16(30-15)9-6-2)18-19(29-22(27)28-4)20(23)24-25(7-3)21(18)26/h10-12H,5-9H2,1-4H3
BKGNKICIOCOVNV-UHFFFAOYSA-N
CCCC1=C(C2=CC(CCC)=CC=C2S1)C1=C(OC(=O)OC)C(Br)=NN(CC)C1=O
C22H25BrN2O4S
null
null
3-bromo-5-(2,5-dipropyl-1-benzothiophen-3-yl)-1-ethyl-6-oxo-1,6-dihydropyridazin-4-yl methyl carbonate
null
null
null
InChI=1S/C34H43NO4/c1-4-39-32(37)33(2,3)27-19-17-26(18-20-27)31(36)16-11-23-35-24-21-30(22-25-35)34(38,28-12-7-5-8-13-28)29-14-9-6-10-15-29/h5-10,12-15,17-20,30-31,36,38H,4,11,16,21-25H2,1-3H3
BKGNRWXKVMPQJE-UHFFFAOYSA-N
CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
C34H43NO4
CCOC(=O)C(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O
ethyl 2-[4-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoate
ethyl 2-(4-{1-hydroxy-4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]butyl}phenyl)-2-methylpropanoate
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000014","CHEMONTID:0002811","CHEMONTID:0003899","CHEMONTID:0000195","CHEMONTID:0001670","CHEMONTID:0002239","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0000347","CHEMONTID:0001137","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:000...
{"cn":2}
null
InChI=1S/C39H36BrNO/c1-2-3-4-5-6-11-24-42-30-20-16-27(17-21-30)39(35-14-9-7-12-31(35)32-13-8-10-15-36(32)39)28-18-22-37-33(25-28)34-26-29(40)19-23-38(34)41-37/h7-10,12-23,25-26,41H,2-6,11,24H2,1H3
BKGOTESSLLFLLP-UHFFFAOYSA-N
CCCCCCCCOC1=CC=C(C=C1)C1(C2=CC=CC=C2C2=CC=CC=C12)C1=CC=C2NC3=CC=C(Br)C=C3C2=C1
C39H36BrNO
null
null
3-bromo-6-{9-[4-(octyloxy)phenyl]-9H-fluoren-9-yl}-9H-carbazole
null
null
null
InChI=1S/C63H95N17O21/c1-8-30(2)48(76-61(100)50(34(6)82)78-57(96)42(26-46(87)88)73-52(91)31(3)64)59(98)69-28-45(86)80-23-13-17-43(80)58(97)68-27-44(85)72-39(16-12-22-67-63(65)66)54(93)71-32(4)53(92)74-40(24-36-14-10-9-11-15-36)55(94)75-41(25-37-18-20-38(84)21-19-37)56(95)77-51(35(7)83)62(101)79-49(33(5)81)60(99)70-29-4...
BKGSRXWNVKOATF-RGSJJENPSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(O)=O
C63H95N17O21
null
null
(3S)-3-[(2S)-2-aminopropanamido]-3-{[(1S,2R)-1-{[(1S,2S)-1-({2-[(2S)-2-[({[(1S)-4-carbamimidamido-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S,2R)-1-{[(1S,2R)-1-[(carboxymethyl)carbamoyl]-2-hydroxypropyl]carbamoyl}-2-hydroxypropyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}-2-phenylethyl]carbamoyl}ethyl]carbamoyl}butyl]carbam...
null
null
null
InChI=1S/C25H18F6N4O4S/c1-3-40(37,38)20-11-14(22-32-7-4-8-33-22)5-6-19(20)35-21(36)13-18(34-23(35)39-2)15-9-16(24(26,27)28)12-17(10-15)25(29,30)31/h4-13H,3H2,1-2H3
BKGWSMWEZHNKPT-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(C=CC(=C1)C1=NC=CC=N1)N1C(=O)C=C(N=C1OC)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
C25H18F6N4O4S
null
null
6-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(ethanesulfonyl)-4-(pyrimidin-2-yl)phenyl]-2-methoxy-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C18H18FNO2/c1-20-17-10-6-13(19)11-16(17)15(18(20)21)9-5-12-3-7-14(22-2)8-4-12/h3-4,6-8,10-11,15H,5,9H2,1-2H3
BKGYCACDXYIFNW-UHFFFAOYSA-N
COC1=CC=C(CCC2C(=O)N(C)C3=CC=C(F)C=C23)C=C1
C18H18FNO2
null
null
5-fluoro-3-[2-(4-methoxyphenyl)ethyl]-1-methyl-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C13H17Cl2NO4S/c1-3-5-16(6-4-2)21(19,20)9-7-10(14)12(13(17)18)11(15)8-9/h7-8H,3-6H2,1-2H3,(H,17,18)
BKHABRYWERRUHN-UHFFFAOYSA-N
CCCN(CCC)[S](=O)(=O)C1=CC(Cl)=C(C(O)=O)C(Cl)=C1
C13H17Cl2NO4S
CCCN(CCC)S(=O)(=O)C1=CC(Cl)=C(C(O)=O)C(Cl)=C1
null
2,6-dichloro-4-(dipropylsulfamoyl)benzoic acid
null
null
null
InChI=1S/C21H22N4O11S3/c1-11-5-13(23-18(28)9-37(29,30)10-26)3-4-15(11)24-25-21-19-12(6-14(8-16(19)27)38(31,32)33)7-17(20(21)22-2)39(34,35)36/h3-8,22,26-27H,9-10H2,1-2H3,(H,23,28)(H,31,32,33)(H,34,35,36)
BKHDKSVZAUCFMK-UHFFFAOYSA-N
CNC1=C(N=NC2=C(C)C=C(NC(=O)C[S](=O)(=O)CO)C=C2)C2=C(C=C(C=C2O)[S](O)(=O)=O)C=C1[S](O)(=O)=O
C21H22N4O11S3
CNC1=C(N=NC2=C(C)C=C(NC(=O)CS(=O)(=O)CO)C=C2)C2=C(C=C(C=C2O)S(O)(=O)=O)C=C1S(O)(=O)=O
null
5-hydroxy-4-{2-[4-(2-hydroxymethanesulfonylacetamido)-2-methylphenyl]diazen-1-yl}-3-(methylamino)naphthalene-2,7-disulfonic acid
null
null
null
InChI=1S/C20H22ClNOS3/c1-6-13-7-16(21)15(20-22-9-10(2)25-20)8-14(13)17-18(23)11(3)26-12(4)19(17)24-5/h7-9,11-12H,6H2,1-5H3
BKHDOPQFIOJJAG-UHFFFAOYSA-N
CCC1=C(C=C(C2=NC=C(C)S2)C(Cl)=C1)C1=C(SC)C(C)SC(C)C1=O
C20H22ClNOS3
null
null
4-[4-chloro-2-ethyl-5-(5-methyl-1,3-thiazol-2-yl)phenyl]-2,6-dimethyl-5-(methylsulfanyl)-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C16H16Cl3N3O3S/c1-4-22(2)9-20-13-8-14(26(3,23)24)16(21-15(13)19)25-12-6-10(17)5-11(18)7-12/h5-9H,4H2,1-3H3
BKHGPVUCYGWTLG-UHFFFAOYSA-N
CCN(C)C=NC1=CC(=C(OC2=CC(Cl)=CC(Cl)=C2)N=C1Cl)[S](C)(=O)=O
C16H16Cl3N3O3S
null
null
N'-[2-chloro-6-(3,5-dichlorophenoxy)-5-methanesulfonylpyridin-3-yl]-N-ethyl-N-methylmethanimidamide
null
null
null
InChI=1S/C14H20O2SSi/c1-11(9-13-10-12(15)6-7-16-13)18(2,3)14-5-4-8-17-14/h4-5,8-9,13H,6-7,10H2,1-3H3/b11-9+
BKHJIDDKGBIPCG-PKNBQFBNSA-N
C\C(=C/C1CC(=O)CCO1)[Si](C)(C)C1=CC=CS1
C14H20O2SSi
null
null
2-[(1E)-2-[dimethyl(thiophen-2-yl)silyl]prop-1-en-1-yl]oxan-4-one
null
null
null
InChI=1S/C22H15Cl2FN4O4S/c23-16-9-11(15-3-1-2-4-18(15)34(27,31)32)5-6-17(16)28-21(30)20-19(29-22(24)33-20)12-7-13(25)10-14(26)8-12/h1-10H,26H2,(H,28,30)(H2,27,31,32)
BKHNELXCOVIBNS-UHFFFAOYSA-N
NC1=CC(=CC(F)=C1)C1=C(OC(Cl)=N1)C(=O)NC1=C(Cl)C=C(C=C1)C1=C(C=CC=C1)[S](N)(=O)=O
C22H15Cl2FN4O4S
null
null
4-(3-amino-5-fluorophenyl)-2-chloro-N-{3-chloro-2'-sulfamoyl-[1,1'-biphenyl]-4-yl}-1,3-oxazole-5-carboxamide
null
null
null
InChI=1S/C7H4N2O5S/c8-9-6-3-4(15(12,13)14)1-2-5(6)7(10)11/h1-3H,(H-,10,11,12,13,14)
BKHNILUMOHQLTH-UHFFFAOYSA-N
O[S](=O)(=O)C1=CC([N+]#N)=C(C=C1)C([O-])=O
C7H4N2O5S
null
null
2-(diazyn-1-ium-1-yl)-4-sulfobenzoate
null
null
null
InChI=1S/C36H23ClN2/c37-25-19-17-24(18-20-25)27-22-21-26(38-32-13-5-1-9-28(32)29-10-2-6-14-33(29)38)23-36(27)39-34-15-7-3-11-30(34)31-12-4-8-16-35(31)39/h1-23H
BKHQEOYXNCPVIG-UHFFFAOYSA-N
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC(=C(C=C4)C5=CC=C(C=C5)Cl)N6C7=CC=CC=C7C8=CC=CC=C86
C36H23ClN2
C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=CC(=C(C=C4)C5=CC=C(C=C5)Cl)N6C7=CC=CC=C7C8=CC=CC=C86
9-[3-carbazol-9-yl-4-(4-chlorophenyl)phenyl]carbazole
9-[2-(9H-carbazol-9-yl)-4'-chloro-[1,1'-biphenyl]-4-yl]-9H-carbazole
null
null
null
InChI=1S/C23H17N3O5/c27-19-13-16(26(30)31)10-11-18(19)25-21-20(22(28)23(21)29)24-17-9-5-4-8-15(17)12-14-6-2-1-3-7-14/h1-11,13,24-25,27H,12H2
BKHQIYNXCGKOGC-UHFFFAOYSA-N
C1=CC=C(C=C1)CC2=CC=CC=C2NC3=C(C(=O)C3=O)NC4=C(C=C(C=C4)[N+](=O)[O-])O
C23H17N3O5
C1=CC=C(C=C1)CC2=CC=CC=C2NC3=C(C(=O)C3=O)NC4=C(C=C(C=C4)[N+](=O)[O-])O
3-(2-benzylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
3-[(2-benzylphenyl)amino]-4-[(2-hydroxy-4-nitrophenyl)amino]cyclobut-3-ene-1,2-dione
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0000141","CHEMONTID:0000036","CHEMONTID:0004654","CHEMONTID:0000284","CHEMONTID:0004612","CHEMONTID:0004646","CHEMONTID:0004647","CHEMONTID:0002453","CHEMONTID:0003890","CHEMONTID:0003487","CHEMONTID:0002451","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:000...
null
null
InChI=1S/C20H8ClF14N3O4/c1-40-11-6-36-5-10(21)12(11)38-14(39)41-13(37-38)7-2-8(4-9(3-7)42-20(33,34)35)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h2-6H,1H3
BKHRPXGDQBUAPY-UHFFFAOYSA-N
COC1=CN=CC(Cl)=C1N1N=C(OC1=O)C1=CC(=CC(OC(F)(F)F)=C1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
C20H8ClF14N3O4
null
null
3-(3-chloro-5-methoxypyridin-4-yl)-5-[3-(trifluoromethoxy)-5-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)phenyl]-2,3-dihydro-1,3,4-oxadiazol-2-one
null
null
null
InChI=1S/C14H18N2O4/c1-5-9(3)19-13(17)11(7-15)12(8-16)14(18)20-10(4)6-2/h9-10H,5-6H2,1-4H3/b12-11+
BKHSFQBLXIZXTN-VAWYXSNFSA-N
CCC(C)OC(=O)C(\C#N)=C(/C#N)C(=O)OC(C)CC
C14H18N2O4
CCC(C)OC(=O)C(=C(C#N)C(=O)OC(C)CC)C#N
dibutan-2-yl (E)-2,3-dicyanobut-2-enedioate
1,4-bis(butan-2-yl) (2E)-2,3-dicyanobut-2-enedioate
{"alternativeParents":["CHEMONTID:0000346","CHEMONTID:0003626","CHEMONTID:0000362","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0000324","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aliphatic acyclic compounds","subclass":"CHEMONTID:0000324","subst...
null
null
InChI=1S/C22H18ClF5N6O2/c1-3-12-10-33(29-19(12)20(24)25)13-7-8-18(16(23)9-13)36-11-14-15(22(26,27)28)5-4-6-17(14)34-21(35)32(2)30-31-34/h4-10,20H,3,11H2,1-2H3
BKHSFVGPGXCJCD-UHFFFAOYSA-N
CCC1=CN(N=C1C(F)F)C1=CC(Cl)=C(OCC2=C(C=CC=C2C(F)(F)F)N2N=NN(C)C2=O)C=C1
C22H18ClF5N6O2
null
null
1-[2-({2-chloro-4-[3-(difluoromethyl)-4-ethyl-1H-pyrazol-1-yl]phenoxy}methyl)-3-(trifluoromethyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C56H98N20O13/c1-11-30(8)43(52(86)68-31(9)44(78)67-32(10)45(79)74-42(29(6)7)54(88)89)75-51(85)41(28(4)5)73-50(84)39-17-14-22-76(39)53(87)36(18-19-40(58)77)70-49(83)38(24-33-25-63-26-66-33)72-48(82)37(23-27(2)3)71-47(81)35(16-13-21-65-56(61)62)69-46(80)34(57)15-12-20-64-55(59)60/h25-32,34-39,41-43H,11-24,57H2,1-...
BKHVYTGYLXNAJE-IUQIGZJYSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(O)=O
C56H98N20O13
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-methylpentanamido]-3-(1H-imidazol-5-yl)propanamido]-4-carbamoylbutanoyl]pyrrolidin-2-yl]formamido}-3-methylbutanamido]-3-methylpentanamido]propanamido]propanamid...
null
null
null
InChI=1S/C22H28N2O4/c1-17(16-28-21-10-8-20(27-3)9-11-21)23-12-14-24(15-13-23)22(25)18-4-6-19(26-2)7-5-18/h4-11,17H,12-16H2,1-3H3
BKHZTSXNFSOLCO-UHFFFAOYSA-N
CC(COC1=CC=C(C=C1)OC)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC
C22H28N2O4
CC(COC1=CC=C(C=C1)OC)N2CCN(CC2)C(=O)C3=CC=C(C=C3)OC
[4-[1-(4-methoxyphenoxy)propan-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
1-(4-methoxybenzoyl)-4-[1-(4-methoxyphenoxy)propan-2-yl]piperazine
{"intermediateNodes":[],"alternativeParents":["CHEMONTID:0004742","CHEMONTID:0004113","CHEMONTID:0000321","CHEMONTID:0000138","CHEMONTID:0003357","CHEMONTID:0000128","CHEMONTID:0001664","CHEMONTID:0002239","CHEMONTID:0000347","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:0004150"],"substituents":["Benzamide","Anis...
null
null
InChI=1S/C17H15FN4O2S/c18-11-3-5-12(6-4-11)19-15(23)10-25-17-21-20-16(14-2-1-9-24-14)22(17)13-7-8-13/h1-6,9,13H,7-8,10H2,(H,19,23)
BKIBPYSBYLPMKU-UHFFFAOYSA-N
FC1=CC=C(NC(=O)CSC2=NN=C(N2C2CC2)C2=CC=CO2)C=C1
C17H15FN4O2S
FC1=CC=C(NC(=O)CSC2=NN=C(N2C2CC2)C2=CC=CO2)C=C1
null
2-{[4-cyclopropyl-5-(furan-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(4-fluorophenyl)acetamide
null
null
null
InChI=1S/C50H38N6S2/c1-5-13-45-41(9-1)55(42-10-2-6-14-46(42)57-45)39-23-17-35(18-24-39)37-21-27-49(51-33-37)53-29-31-54(32-30-53)50-28-22-38(34-52-50)36-19-25-40(26-20-36)56-43-11-3-7-15-47(43)58-48-16-8-4-12-44(48)56/h1-28,33-34H,29-32H2
BKIMSCXCYVHOLE-UHFFFAOYSA-N
C1CN(CCN1C1=CC=C(C=N1)C1=CC=C(C=C1)N1C2=CC=CC=C2SC2=CC=CC=C12)C1=NC=C(C=C1)C1=CC=C(C=C1)N1C2=CC=CC=C2SC2=CC=CC=C12
C50H38N6S2
null
null
10-{4-[6-(4-{5-[4-(10H-phenothiazin-10-yl)phenyl]pyridin-2-yl}piperazin-1-yl)pyridin-3-yl]phenyl}-10H-phenothiazine
null
null
null
InChI=1S/C22H17N3O2S2/c1-13(18-12-23-14(2)29-18)25-21(27)19(20(26)24-9-10-28-22(24)25)17-8-7-15-5-3-4-6-16(15)11-17/h3-13H,1-2H3
BKIUESSKSDBUPF-UHFFFAOYSA-N
CC(C1=CN=C(C)S1)[N+]1=C2SC=CN2C(=O)[C-](C2=CC3=C(C=CC=C3)C=C2)C1=O
C22H17N3O2S2
null
null
8-[1-(2-methyl-1,3-thiazol-5-yl)ethyl]-6-(naphthalen-2-yl)-5,7-dioxo-5H,6H,7H-[1,3]thiazolo[3,2-a]pyrimidin-8-ium-6-ide
null
null
null
InChI=1S/C23H16ClF5N4O/c1-34-21(7-15-9-30-12-31-10-15,23(28,29)20-19(25)11-32-13-33-20)17-5-3-14(6-18(17)24)2-4-16-8-22(16,26)27/h3,5-6,9-13,16H,7-8H2,1H3
BKIUXIFTNVWPCW-UHFFFAOYSA-N
COC(CC1=CN=CN=C1)(C1=C(Cl)C=C(C=C1)C#CC1CC1(F)F)C(F)(F)C1=NC=NC=C1F
C23H16ClF5N4O
null
null
4-(2-{2-chloro-4-[2-(2,2-difluorocyclopropyl)ethynyl]phenyl}-1,1-difluoro-2-methoxy-3-(pyrimidin-5-yl)propyl)-5-fluoropyrimidine
null
null
null
InChI=1S/C25H15BrN2O2/c26-19-13-14-20(23-25(19)29-15-27-23)28(16-7-2-1-3-8-16)21-11-6-10-18-17-9-4-5-12-22(17)30-24(18)21/h1-15H
BKIYMFIMTHLKLW-UHFFFAOYSA-N
BrC1=C2OC=NC2=C(C=C1)N(C1=CC=CC=C1)C1=C2OC3=CC=CC=C3C2=CC=C1
C25H15BrN2O2
null
null
7-bromo-N-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}-N-phenyl-1,3-benzoxazol-4-amine
null
null
null
InChI=1S/C25H34O7/c1-13(26)19-12-22(32-15(3)28)25(30)18-7-6-16-10-17(31-14(2)27)8-9-23(16,4)20(18)11-21(29)24(19,25)5/h6,17-20,22,30H,7-12H2,1-5H3/t17-,18+,19+,20-,22-,23-,24-,25+/m0/s1
BKJAHVMUGMZEGR-MNNRYCDQSA-N
[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC(=O)[C@]1(C)[C@H](C[C@H](OC(C)=O)[C@]21O)C(C)=O)OC(C)=O
C25H34O7
[H]C12CC=C3CC(CCC3(C)C1([H])CC(=O)C1(C)C(CC(OC(C)=O)C21O)C(C)=O)OC(C)=O
null
(1S,3S,3aS,3bR,7S,9aR,9bS,11aR)-1-acetyl-7-(acetyloxy)-3a-hydroxy-9a,11a-dimethyl-11-oxo-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-3-yl acetate
null
null
null
InChI=1S/C17H21N5O2S/c1-5-13-6-7-14(12-16(13)20(2)3)15-8-10-18-22(15)25(23,24)17-9-11-21(4)19-17/h6-12H,5H2,1-4H3
BKJFHFORVMIBQE-UHFFFAOYSA-N
CCC1=C(C=C(C=C1)C1=CC=NN1[S](=O)(=O)C1=NN(C)C=C1)N(C)C
C17H21N5O2S
null
null
2-ethyl-N,N-dimethyl-5-{1-[(1-methyl-1H-pyrazol-3-yl)sulfonyl]-1H-pyrazol-5-yl}aniline
null
null
null
InChI=1S/C25H22F4N6O/c1-14-13-30-23(15(2)31-14)33-22-12-20(34-35-22)7-6-16-11-19(8-9-21(16)26)32-24(36)17-4-3-5-18(10-17)25(27,28)29/h3-5,8-13H,6-7H2,1-2H3,(H,32,36)(H2,30,33,34,35)
BKJGGCGVBGNJTJ-UHFFFAOYSA-N
CC1=CN=C(C(=N1)C)NC2=NNC(=C2)CCC3=C(C=CC(=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)F
C25H22F4N6O
CC1=CN=C(C(=N1)C)NC2=NNC(=C2)CCC3=C(C=CC(=C3)NC(=O)C4=CC(=CC=C4)C(F)(F)F)F
N-[3-[2-[3-[(3,5-dimethylpyrazin-2-yl)amino]-1H-pyrazol-5-yl]ethyl]-4-fluorophenyl]-3-(trifluoromethyl)benzamide
N-[3-(2-{5-[(3,5-dimethylpyrazin-2-yl)amino]-1H-pyrazol-3-yl}ethyl)-4-fluorophenyl]-3-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C22H14Cl2F3IN4O2S/c1-31-21(33)32(30-29-31)17-4-2-3-10(13-7-22(13,26)27)12(17)8-34-18-6-14(23)11(5-15(18)24)19-16(25)9-35-20(19)28/h2-6,9,13H,7-8H2,1H3
BKJJLEOOIKOCIP-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=CC=CC(C2CC2(F)F)=C1COC1=C(Cl)C=C(C2=C(I)SC=C2F)C(Cl)=C1
C22H14Cl2F3IN4O2S
null
null
1-(2-{[2,5-dichloro-4-(4-fluoro-2-iodothiophen-3-yl)phenoxy]methyl}-3-(2,2-difluorocyclopropyl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C13H15N.ClH/c1-14-7-6-13-11(9-14)8-10-4-2-3-5-12(10)13;/h2-5H,6-9H2,1H3;1H
BKJNOPKCEJJGML-UHFFFAOYSA-N
Cl.CN1CCC2=C(CC3=CC=CC=C23)C1
C13H16ClN
null
null
2-methyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine hydrochloride
null
null
null
InChI=1S/C18H20N2.C9H11.Br.Ni/c1-15(19-13-17-9-5-3-6-10-17)16(2)20-14-18-11-7-4-8-12-18;1-7-4-8(2)6-9(3)5-7;;/h3-12H,13-14H2,1-2H3;4-5H,1-3H3;;/q;2*-1;+2
BKJNWONXGJXSTL-UHFFFAOYSA-N
CC1=[N](CC2=CC=CC=C2)[Ni++]([Br-])([C-]2=C(C)C=C(C)C=C2C)[N](CC2=CC=CC=C2)=C1C |c:1,6,8,13,19,27,29,31,t:4,16,25,(8.29,8.58,;7.15,7.55,;7.31,6.01,;8.64,5.24,;9.98,6.01,;9.98,7.55,;11.31,8.32,;12.65,7.55,;12.65,6.01,;11.31,5.24,;5.9,5.39,;6.67,4.05,;5.16,4.04,;5.95,2.72,;7.49,2.75,;5.2,1.37,;3.66,1.35,;2.92,,;2.87,2.67,...
C27H31BrN2Ni
null
null
null
null
null
null
InChI=1S/C11H13ClN2.ClH/c1-3-14-7-9-4-5-10(12)6-11(9)13-8(14)2;/h4-6H,3,7H2,1-2H3;1H
BKJORYVMVBGUNO-UHFFFAOYSA-N
Cl.CCN1CC2=CC=C(Cl)C=C2N=C1C
C11H14Cl2N2
null
null
7-chloro-3-ethyl-2-methyl-3,4-dihydroquinazoline hydrochloride
null
null
null
InChI=1S/C17H11ClN4/c18-13-9-5-4-8-12(13)16-15(11-6-2-1-3-7-11)22-17(20)14(10-19)21-16/h1-9H,(H2,20,22)
BKJOZVLQQFRBOZ-UHFFFAOYSA-N
C1=CC=C(C=C1)C2=NC(=C(N=C2C3=CC=CC=C3Cl)C#N)N
C17H11ClN4
C1=CC=C(C=C1)C2=NC(=C(N=C2C3=CC=CC=C3Cl)C#N)N
3-amino-6-(2-chlorophenyl)-5-phenylpyrazine-2-carbonitrile
3-amino-6-(2-chlorophenyl)-5-phenylpyrazine-2-carbonitrile
null
null
null
InChI=1S/C15H23NO9/c1-7(17)16-12-14(24-10(4)20)13(23-9(3)19)11(6-22-8(2)18)25-15(12)21-5/h11-15H,6H2,1-5H3,(H,16,17)/t11-,12+,13-,14-,15+/m1/s1
BKJUFVXNIJMMKO-KHMAMNHCSA-N
CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC)COC(=O)C)OC(=O)C)OC(=O)C
C15H23NO9
CC(=O)NC1C(C(C(OC1OC)COC(=O)C)OC(=O)C)OC(=O)C
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-methoxyoxan-2-yl]methyl acetate
[(2R,3S,4R,5S,6S)-3,4-bis(acetyloxy)-5-acetamido-6-methoxyoxan-2-yl]methyl acetate
null
null
null
InChI=1S/C20H15IN4O4S/c1-2-30(27,28)17-10-15(29-18-5-3-4-8-22-18)12-23-19(17)25-20(26)16-7-6-14(21)9-13(16)11-24-25/h3-12H,2H2,1H3
BKJWJNLTHSMRLO-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=CC(OC2=CC=CC=N2)=C1)N1N=CC2=CC(I)=CC=C2C1=O
C20H15IN4O4S
null
null
2-[3-(ethanesulfonyl)-5-(pyridin-2-yloxy)pyridin-2-yl]-6-iodo-1,2-dihydrophthalazin-1-one
null
null
null
InChI=1S/C15H12ClN3O4/c16-10-5-11-7(9(6-17-11)13(20)21)4-8(10)12-18-14(19-23-12)15(22)2-1-3-15/h4-6,17,22H,1-3H2,(H,20,21)
BKJYLQDRTNCROQ-UHFFFAOYSA-N
OC(=O)C1=CNC2=CC(Cl)=C(C=C12)C1=NC(=NO1)C1(O)CCC1
C15H12ClN3O4
null
null
6-chloro-5-[3-(1-hydroxycyclobutyl)-1,2,4-oxadiazol-5-yl]-1H-indole-3-carboxylic acid
null
null
null
InChI=1S/C32H36N2O13S/c1-18(35)34(19(2)36)27-25(46-30(40)24-14-10-11-15-33-24)16-32(31(41)42-6,48-23-12-8-7-9-13-23)47-29(27)28(45-22(5)39)26(44-21(4)38)17-43-20(3)37/h7-15,25-29H,16-17H2,1-6H3/t25-,26+,27+,28+,29+,32-/m0/s1
BKJZTQBLMFSNMF-ZFQDNJEDSA-N
[H][C@]1(O[C@@](C[C@H](OC(=O)C2=CC=CC=N2)[C@H]1N(C(C)=O)C(C)=O)(SC1=CC=CC=C1)C(=O)OC)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O
C32H36N2O13S
null
null
(2S,4S,5R,6R)-5-(N-acetylacetamido)-2-(methoxycarbonyl)-2-(phenylsulfanyl)-6-[(1S,2R)-1,2,3-tris(acetyloxy)propyl]oxan-4-yl pyridine-2-carboxylate
null
null
null
InChI=1S/C30H42N4O4/c1-19(2)33(20(3)4)29(37)31-25(27(35)23-15-11-9-12-16-23)26(28(36)24-17-13-10-14-18-24)32-30(38)34(21(5)6)22(7)8/h9-22,25-26H,1-8H3,(H,31,37)(H,32,38)/t25-,26-/m0/s1
BKKDIIWJULDROO-UIOOFZCWSA-N
CC(C)N(C(C)C)C(=O)N[C@@H]([C@H](NC(=O)N(C(C)C)C(C)C)C(=O)C1=CC=CC=C1)C(=O)C1=CC=CC=C1
C30H42N4O4
null
null
1-[(2S,3S)-3-{[bis(propan-2-yl)carbamoyl]amino}-1,4-dioxo-1,4-diphenylbutan-2-yl]-3,3-bis(propan-2-yl)urea
null
null
null
InChI=1S/C10H14N2O6S2/c13-7(11-5(3-19)9(15)16)1-2-8(14)12-6(4-20)10(17)18/h1-2,5-6,19-20H,3-4H2,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/b2-1+/t5-,6-/m0/s1
BKKDNWKNIFUHCO-ZELZYMQXSA-N
C([C@@H](C(=O)O)NC(=O)/C=C/C(=O)N[C@@H](CS)C(=O)O)S
C10H14N2O6S2
C(C(C(=O)O)NC(=O)C=CC(=O)NC(CS)C(=O)O)S
(2R)-2-[[(E)-4-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-4-oxobut-2-enoyl]amino]-3-sulfanylpropanoic acid
(2R)-2-[(2E)-3-{[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl}prop-2-enamido]-3-sulfanylpropanoic acid
{"alternativeParents":["CHEMONTID:0004313","CHEMONTID:0001096","CHEMONTID:0000346","CHEMONTID:0001663","CHEMONTID:0001205","CHEMONTID:0001212","CHEMONTID:0000278","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001831"],"directParent":"CHEMONTID:0004148","intermediateNodes":["CHEMONTID:0000347","CHEMONTID:0000060",...
null
null
InChI=1S/C47H74N10O12/c1-26(2)20-32(41(62)55-35(25-58)46(67)57-19-11-15-37(57)44(65)52-31(47(68)69)16-17-38(49)59)51-39(60)24-50-43(64)36-14-10-18-56(36)45(66)34(22-28(5)6)54-42(63)33(21-27(3)4)53-40(61)30(48)23-29-12-8-7-9-13-29/h7-9,12-13,26-28,30-37,58H,10-11,14-25,48H2,1-6H3,(H2,49,59)(H,50,64)(H,51,60)(H,52,65)(H,...
BKKJAGCWUCDVHK-MDKUUQCZSA-N
CC(C)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(O)=O
C47H74N10O12
null
null
(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-(2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-phenylpropanamido]-4-methylpentanamido]-4-methylpentanoyl]pyrrolidin-2-yl]formamido}acetamido)-4-methylpentanamido]-3-hydroxypropanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanoic acid
null
null
null
InChI=1S/C9H10N2O2S/c1-6-2-3-8-9(14-6)4-7(5-10-8)11(12)13/h4-6H,2-3H2,1H3
BKKKKBOLPXGTRG-UHFFFAOYSA-N
null
C9H10N2O2S
null
2-methyl-7-nitro-3,4-dihydro-2H-thiopyrano[3,2-b]pyridine
2-methyl-7-nitro-2H,3H,4H-thiopyrano[3,2-b]pyridine
null
null
null
InChI=1S/C21H26BrClFN/c1-5-6-7-15-12-25-13-18(23)20(15)19(24)11-14-8-9-16(17(22)10-14)21(2,3)4/h8-10,12-13,19H,5-7,11H2,1-4H3
BKKNYEVZSTUKHO-UHFFFAOYSA-N
CCCCC1=CN=CC(Cl)=C1C(F)CC1=CC(Br)=C(C=C1)C(C)(C)C
C21H26BrClFN
null
null
4-[2-(3-bromo-4-tert-butylphenyl)-1-fluoroethyl]-3-butyl-5-chloropyridine
null
null
null
InChI=1S/C3H9Cl2O2PSi.5Cl.Sb/c1-9(2,3)7-8(4,5)6;;;;;;/h1-3H3;;;;;;/q;5*-1;+5
BKKPTUHMGVBFBT-UHFFFAOYSA-N
C[Si](C)(C)O[P](Cl)(Cl)=[O][Sb+5]([Cl-])([Cl-])([Cl-])([Cl-])[Cl-]
C3H9Cl7O2PSbSi
null
null
null
null
null
null
InChI=1S/C23H25Cl2NO3S/c1-7-12-10-13(14-8-9-16(24)26-21(14)25)11-15(29-6)17(12)18-19(27)22(2,3)30-23(4,5)20(18)28/h8-11,27H,7H2,1-6H3
BKKQDRLJPAMZKK-UHFFFAOYSA-N
CCC1=C(C(OC)=CC(=C1)C1=C(Cl)N=C(Cl)C=C1)C1=C(O)C(C)(C)SC(C)(C)C1=O
C23H25Cl2NO3S
null
null
4-[4-(2,6-dichloropyridin-3-yl)-2-ethyl-6-methoxyphenyl]-5-hydroxy-2,2,6,6-tetramethyl-3,6-dihydro-2H-thiopyran-3-one
null
null
null
InChI=1S/C25H25F3O5/c1-5-15-12(2)21(31-22(15)13-6-8-14(9-7-13)32-25(26,27)28)16-19(29)17-18(20(16)30)24(4)11-10-23(17,3)33-24/h6-9,17-18,29H,5,10-11H2,1-4H3
BKKSMNGKSOHYOZ-UHFFFAOYSA-N
CCC1=C(OC(=C1C)C1=C(O)C2C(C1=O)C1(C)CCC2(C)O1)C1=CC=C(OC(F)(F)F)C=C1
C25H25F3O5
null
null
4-{4-ethyl-3-methyl-5-[4-(trifluoromethoxy)phenyl]furan-2-yl}-5-hydroxy-1,7-dimethyl-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C17H11F6NO2/c18-16(19,20)11-7-12(17(21,22)23)9-13(8-11)24-14-4-2-1-3-10(14)5-6-15(25)26/h1-9,24H,(H,25,26)
BKKUFBWEOXWDSC-UHFFFAOYSA-N
OC(=O)C=CC1=C(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=CC=C1
C17H11F6NO2
OC(=O)C=CC1=C(NC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C=CC=C1
null
3-(2-{[3,5-bis(trifluoromethyl)phenyl]amino}phenyl)prop-2-enoic acid
null
null
null
InChI=1S/C20H17N3O/c1-14-7-2-5-11-18(14)23-19(22-15-8-6-12-21-13-15)16-9-3-4-10-17(16)20(23)24/h2-13,19,22H,1H3
BKKVIQROOYBJBW-UHFFFAOYSA-N
CC1=C(C=CC=C1)N1C(NC2=CN=CC=C2)C2=CC=CC=C2C1=O
C20H17N3O
Cc1ccccc1N1C(=O)c2ccccc2C1Nc1cccnc1
2-(2-methylphenyl)-3-(pyridin-3-ylamino)-3H-isoindol-1-one
2-(2-methylphenyl)-3-[(pyridin-3-yl)amino]-2,3-dihydro-1H-isoindol-1-one
{"alternativeParents":["CHEMONTID:0000127","CHEMONTID:0001091","CHEMONTID:0000283","CHEMONTID:0001664","CHEMONTID:0004144","CHEMONTID:0000160","CHEMONTID:0004139","CHEMONTID:0000323","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0002449"],"directParent":"CHEMONTID:0001820","intermediateNodes":[],"kingdom":"CHEMONT...
null
null
InChI=1S/C45H72N10O10/c1-8-26(6)37(55-41(60)33(20-24(2)3)51-43(62)35(23-56)53-39(58)31-17-13-19-47-31)44(63)49-27(7)38(57)50-32(16-11-12-18-46)40(59)52-34(42(61)54-36(25(4)5)45(64)65)21-28-22-48-30-15-10-9-14-29(28)30/h9-10,14-15,22,24-27,31-37,47-48,56H,8,11-13,16-21,23,46H2,1-7H3,(H,49,63)(H,50,57)(H,51,62)(H,52,59)(...
BKKWBHBHZOMUAQ-NORASZQZSA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)N[C@@H](C(C)C)C(O)=O
C45H72N10O10
null
null
(2S)-2-[(2S)-2-[(2S)-6-amino-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-3-hydroxy-2-{[(2S)-pyrrolidin-2-yl]formamido}propanamido]-4-methylpentanamido]-3-methylpentanamido]propanamido]hexanamido]-3-(1H-indol-3-yl)propanamido]-3-methylbutanoic acid
null
null
null
InChI=1S/C24H22F6N6O2S/c1-5-38-17-8-6-7-16(36-23(37)35(4)32-33-36)14(17)11-39-18-9-12(2)13(10-15(18)25)19-20(22(26)27)31-34(3)21(19)24(28,29)30/h6-10,22H,5,11H2,1-4H3
BKLBXNUVKDJQHM-UHFFFAOYSA-N
CCOC1=CC=CC(N2N=NN(C)C2=O)=C1CSC1=CC(C)=C(C=C1F)C1=C(N(C)N=C1C(F)F)C(F)(F)F
C24H22F6N6O2S
null
null
1-{2-[({4-[3-(difluoromethyl)-1-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]-2-fluoro-5-methylphenyl}sulfanyl)methyl]-3-ethoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C18H17Br2F3N6O/c1-8(24-18(30)15-9(2)26-28(3)17(15)23)4-11-12(19)5-10(6-13(11)20)29-7-14(16(21)22)25-27-29/h5-8,16H,4H2,1-3H3,(H,24,30)
BKLDEACRTSLNSI-UHFFFAOYSA-N
CC(CC1=C(Br)C=C(C=C1Br)N1C=C(N=N1)C(F)F)NC(=O)C1=C(F)N(C)N=C1C
C18H17Br2F3N6O
null
null
N-(1-{2,6-dibromo-4-[4-(difluoromethyl)-1H-1,2,3-triazol-1-yl]phenyl}propan-2-yl)-5-fluoro-1,3-dimethyl-1H-pyrazole-4-carboxamide
null
null
null
InChI=1S/C32H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-21-26-38-31(37)34-29(35)32(33-30(34)36,27-22-17-15-18-23-27)28-24-19-16-20-25-28/h15-20,22-25H,2-14,21,26H2,1H3,(H,33,36)
BKLFKOSMTPBWQJ-UHFFFAOYSA-N
CCCCCCCCCCCCCCCCOC(=O)N1C(=O)NC(C1=O)(C1=CC=CC=C1)C1=CC=CC=C1
C32H44N2O4
null
null
hexadecyl 2,5-dioxo-4,4-diphenylimidazolidine-1-carboxylate
null
null
null
InChI=1S/C21H23N5O2/c1-13-21(28)24(2)17-8-10-18(23-20(17)25(13)14-6-7-14)26-16(9-11-19(26)27)15-5-3-4-12-22-15/h3-5,8,10,12-14,16H,6-7,9,11H2,1-2H3/t13-,16+/m1/s1
BKLKISLGUKTFCX-CJNGLKHVSA-N
C[C@H]1N(C2CC2)C2=NC(=CC=C2N(C)C1=O)N1[C@@H](CCC1=O)C1=CC=CC=N1
C21H23N5O2
null
null
(5S)-1-[(3R)-4-cyclopropyl-1,3-dimethyl-2-oxo-1H,2H,3H,4H-pyrido[2,3-b]pyrazin-6-yl]-5-(pyridin-2-yl)pyrrolidin-2-one
null
null
null
InChI=1S/C21H17ClN4O5/c1-3-30-21(28)14-5-4-6-16(22)15(14)12-31-19-7-8-26(25-19)18-9-13(20(27)29-2)11-24-17(18)10-23/h4-9,11H,3,12H2,1-2H3
BKLPZNGQSLVESO-UHFFFAOYSA-N
CCOC(=O)C1=C(COC2=NN(C=C2)C2=C(N=CC(=C2)C(=O)OC)C#N)C(Cl)=CC=C1
C21H17ClN4O5
null
null
methyl 5-(3-{[2-chloro-6-(ethoxycarbonyl)phenyl]methoxy}-1H-pyrazol-1-yl)-6-cyanopyridine-3-carboxylate
null
null
null
InChI=1S/C14H13F3O2/c1-13(2)8-11(18)7-12(19-13)9-3-5-10(6-4-9)14(15,16)17/h3-7H,8H2,1-2H3
BKLSKKSPFGVONO-UHFFFAOYSA-N
CC1(CC(=O)C=C(O1)C2=CC=C(C=C2)C(F)(F)F)C
C14H13F3O2
CC1(CC(=O)C=C(O1)C2=CC=C(C=C2)C(F)(F)F)C
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3H-pyran-4-one
2,2-dimethyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyran-4-one
{"alternativeParents":["CHEMONTID:0001211","CHEMONTID:0003891","CHEMONTID:0003487","CHEMONTID:0004140","CHEMONTID:0001517","CHEMONTID:0003940","CHEMONTID:0004150","CHEMONTID:0001027"],"directParent":"CHEMONTID:0004551","intermediateNodes":[],"kingdom":"CHEMONTID:0000000","molecularFramework":"Aromatic heteromonocyclic ...
null
null
InChI=1S/C146H237N35O49P2S2/c1-21-78(14)111(149)145(220)181-58-32-42-106(181)144(219)177-54-28-36-100(177)128(203)156-86(48-60-234-20)119(194)161-91(63-74(6)7)122(197)167-96(69-229-231(223,224)225)140(215)175-52-26-39-103(175)132(207)171-114(77(12)13)135(210)164-92(64-83-67-150-71-151-83)125(200)169-113(76(10)11)134(20...
BKLWEWWSGAIMDM-NZZWSOAVSA-N
CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO[P](O)(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(C)C)C(=...
C146H237N35O49P2S2
null
null
(2S)-6-amino-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3R)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-1-[(2S,3S)-2-amino-3-methylpentanoyl]pyrrolidine-2-carbonyl]pyrrol...
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InChI=1S/C6H12N2O4.Cl.Pt/c9-5(10)3-7-1-2-8-4-6(11)12;;/h7-8H,1-4H2,(H,9,10)(H,11,12);;/q;-1;+2/p-2
BKMDVYREFSCUOX-UHFFFAOYSA-L
[O-]C(=O)C[NH]1CC[NH]2CC(=O)[O-][Pt++]12[Cl-]
C6H10ClN2O4Pt
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