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chemical-structure

Dataset card Data Studio Files
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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/C21H29NO2/c1-5-7-8-9-10-11-12-18-15(3)22-19(6-2)20(17-13-14-17)21(18)24-16(4)23/h17H,6,8-14H2,1-4H3
BCODGGPEXMOLKZ-UHFFFAOYSA-N
CCC1=C(C2CC2)C(OC(C)=O)=C(CCCCCC#CC)C(C)=N1
C21H29NO2
null
null
3-cyclopropyl-2-ethyl-6-methyl-5-(oct-6-yn-1-yl)pyridin-4-yl acetate
null
null
null
InChI=1S/C16H15BrN2O2/c1-10-6-12-14(20)8-15(21-16(12)13(17)7-10)19-4-2-11(9-18)3-5-19/h6-8,11H,2-5H2,1H3
BCOFBGBDGWAREJ-UHFFFAOYSA-N
CC1=CC2=C(C(=C1)Br)OC(=CC2=O)N3CCC(CC3)C#N
C16H15BrN2O2
CC1=CC2=C(C(=C1)Br)OC(=CC2=O)N3CCC(CC3)C#N
1-(8-bromo-6-methyl-4-oxochromen-2-yl)piperidine-4-carbonitrile
1-(8-bromo-6-methyl-4-oxo-4H-chromen-2-yl)piperidine-4-carbonitrile
null
null
null
InChI=1S/C17H15FN2OSe/c18-12-6-7-15(21)11(8-12)10-20-17-14(9-19)13-4-2-1-3-5-16(13)22-17/h6-8,10,21H,1-5H2
BCOFQKABIWDPBX-UHFFFAOYSA-N
C1CCC2=C(CC1)[Se]C(=C2C#N)N=CC3=C(C=CC(=C3)F)O
C17H15FN2OSe
C1CCC2=C(CC1)[Se]C(=C2C#N)N=CC3=C(C=CC(=C3)F)O
2-[(5-fluoro-2-hydroxyphenyl)methylideneamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]selenophene-3-carbonitrile
2-{[(5-fluoro-2-hydroxyphenyl)methylidene]amino}-4H,5H,6H,7H,8H-cyclohepta[b]selenophene-3-carbonitrile
null
null
null
InChI=1S/C81H126N14O15P.C3H8N.Co/c1-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-37-88-76(104)107-45-59-71(70(103)75(108-59)95-46-90-57-38-47(2)48(3)39-58(57)95)110-111(105,106)109-49(4)44-89-67(102)35-36-78(9)55(40-64(85)99)74-81(12)80(11,43-66(87)101)54(31-34-63(84)98)69(94-81)51(6)73-79(10,42-65(86)100)52(29-32-6...
BCOGMHGQDBFSPV-UHFFFAOYSA-M
C1(C)=C2[N]3=C(C=C4[N]5=C(C(C4(C)C)CCC(N)=O)C(C)=C4C6(C)C(C7C8([N]([Co+3]35([N]3=CN(C5OC(C(O[P](OC(C)CNC(=O)CC6)([O-])=O)C5O)COC(NCCCCCCCCCCCCCCCCCC)=O)C5=CC(C)=C(C)C=C35)([N-]47)[CH2-]CCN)=C1C(C8(C)CC(N)=O)CCC(N)=O)C)CC(N)=O)C(C2(C)CC(N)=O)CCC(N)=O
C84H133CoN15O15P
null
null
null
null
null
null
InChI=1S/C17H15N5O7S/c1-3-20-14(8-9-19-20)29-16(24)11-10-18-17(30(2,27)28)21(15(11)23)12-6-4-5-7-13(12)22(25)26/h4-10H,3H2,1-2H3
BCOHVAISGWCGFM-UHFFFAOYSA-N
CCN1N=CC=C1OC(=O)C1=CN=C(N(C1=O)C1=C(C=CC=C1)[N](=O)=O)[S](C)(=O)=O
C17H15N5O7S
null
null
1-ethyl-1H-pyrazol-5-yl 2-methanesulfonyl-1-(2-nitrophenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C24H28F3N3O4S/c1-14-13-35-23(33-14)8-3-2-4-16(10-23)30-19(7-9-24(25,26)27)28-11-18(22(30)32)20(31)17-12-29-34-21(17)15-5-6-15/h11-12,14-16H,2-10,13H2,1H3
BCOHXDAWLIGQHH-UHFFFAOYSA-N
CC1CSC2(CCCCC(C2)N2C(CCC(F)(F)F)=NC=C(C(=O)C3=C(ON=C3)C3CC3)C2=O)O1
C24H28F3N3O4S
null
null
5-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-3-{2-methyl-1-oxa-4-thiaspiro[4.6]undecan-7-yl}-2-(3,3,3-trifluoropropyl)-3,4-dihydropyrimidin-4-one
null
null
null
InChI=1S/C44H38N4O2/c1-25-19-27(3)41(28(4)20-25)37-23-35(45-43(47-37)33-11-7-9-13-39(33)49)31-15-17-32(18-16-31)36-24-38(42-29(5)21-26(2)22-30(42)6)48-44(46-36)34-12-8-10-14-40(34)50/h7-24,49-50H,1-6H3
BCOKAGZMCUXRBT-UHFFFAOYSA-N
CC1=CC(C)=C(C(C)=C1)C1=CC(=NC(=N1)C1=C(O)C=CC=C1)C1=CC=C(C=C1)C1=CC(=NC(=N1)C1=C(O)C=CC=C1)C1=C(C)C=C(C)C=C1C
C44H38N4O2
null
null
2-(4-{4-[2-(2-hydroxyphenyl)-6-(2,4,6-trimethylphenyl)pyrimidin-4-yl]phenyl}-6-(2,4,6-trimethylphenyl)pyrimidin-2-yl)phenol
null
null
null
InChI=1S/C109H171N33O33S3/c1-10-55(8)87(104(171)138-84(52(2)3)102(169)122-47-80(149)123-61(22-15-34-118-108(114)115)89(156)126-63(23-16-35-119-109(116)117)90(157)127-64(30-31-77(112)146)91(158)136-74(51-177)99(166)137-85(53(4)5)103(170)128-62(21-13-14-33-110)92(159)139-86(54(6)7)107(174)175)140-101(168)76-25-18-37-142(...
BCOPTOBQLBKABV-HMSSDRAMSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N...
C109H171N33O33S3
null
null
(3S)-3-{[(1R)-1-[({[(1S)-1-{[(2S)-1-[(2S)-2-{[(1S,2S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1R)-1-{[(1S)-1-{[(1S)-5-amino-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}pentyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-sulfanylethyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-4-carbamimidami...
null
null
null
InChI=1S/C24H23F4N5O3S/c1-3-10-31-37(34,35)22-21(18-8-7-17(12-30-18)36-14-24(27,28)23(25)26)32-19-9-6-16(13-33(19)22)20-15(2)5-4-11-29-20/h4-9,11-13,23,31H,3,10,14H2,1-2H3
BCOQFGMNKMODGX-UHFFFAOYSA-N
CCCN[S](=O)(=O)C1=C(N=C2C=CC(=CN12)C1=C(C)C=CC=N1)C1=CC=C(OCC(F)(F)C(F)F)C=N1
C24H23F4N5O3S
null
null
6-(3-methylpyridin-2-yl)-N-propyl-2-[5-(2,2,3,3-tetrafluoropropoxy)pyridin-2-yl]imidazo[1,2-a]pyridine-3-sulfonamide
null
null
null
InChI=1S/C21H17F7IN3O4S/c1-3-31(17(33)10-5-11(35-19(22)23)7-12(6-10)36-20(24)25)16-18(37(34)4-2)32-9-14(29)13(21(26,27)28)8-15(32)30-16/h5-9,19-20H,3-4H2,1-2H3
BCORNMGJGIJKPY-UHFFFAOYSA-N
CCN(C(=O)C1=CC(OC(F)F)=CC(OC(F)F)=C1)C1=C(N2C=C(I)C(=CC2=N1)C(F)(F)F)[S](=O)CC
C21H17F7IN3O4S
CCN(C(=O)C1=CC(OC(F)F)=CC(OC(F)F)=C1)C1=C(N2C=C(I)C(=CC2=N1)C(F)(F)F)S(=O)CC
null
3,5-bis(difluoromethoxy)-N-[3-(ethanesulfinyl)-6-iodo-7-(trifluoromethyl)imidazo[1,2-a]pyridin-2-yl]-N-ethylbenzamide
null
null
null
InChI=1S/C14H17NS/c1-10-8-9-12(15(2)3)14-11(10)6-5-7-13(14)16-4/h5-9H,1-4H3
BCOWSDXOXZQNTQ-UHFFFAOYSA-N
CSC1=CC=CC2=C1C(=CC=C2C)N(C)C
C14H17NS
CSC1=CC=CC2=C1C(=CC=C2C)N(C)C
null
N,N,4-trimethyl-8-(methylsulfanyl)naphthalen-1-amine
null
null
null
InChI=1S/C18H24N2O5/c1-5-13-6-8-14(9-7-13)12-24-16(22)11-19-15(21)10-20-17(23)25-18(2,3)4/h5-9H,1,10-12H2,2-4H3,(H,19,21)(H,20,23)
BCPABSVUEBSQGL-UHFFFAOYSA-N
CC(C)(C)OC(=O)NCC(=O)NCC(=O)OCC1=CC=C(C=C)C=C1
C18H24N2O5
null
null
(4-ethenylphenyl)methyl 2-(2-{[(tert-butoxy)carbonyl]amino}acetamido)acetate
null
null
null
InChI=1S/C24H31ClF3NO3Si/c1-5-12-32-21-22(30)29(16-31-13-14-33(2,3)4)20-9-8-18(25)15-19(20)23(21,24(26,27)28)11-10-17-6-7-17/h8-9,15,17,21H,5-7,12-14,16H2,1-4H3
BCPAMFXRYQNTJM-UHFFFAOYSA-N
CCCOC1C(=O)N(COCC[Si](C)(C)C)C2=CC=C(Cl)C=C2C1(C#CC1CC1)C(F)(F)F
C24H31ClF3NO3Si
null
null
6-chloro-4-(2-cyclopropylethynyl)-3-propoxy-4-(trifluoromethyl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1,2,3,4-tetrahydroquinolin-2-one
null
null
null
InChI=1S/C20H17F4N5O3S/c1-10-8-13(31-2)25-14(9-10)33-16-12(20(22,23)24)5-4-11(15(16)21)17(30)26-18-27-28-19(32-18)29-6-3-7-29/h4-5,8-9H,3,6-7H2,1-2H3,(H,26,27,30)
BCPCODGPSIYIQI-UHFFFAOYSA-N
COC1=NC(SC2=C(C=CC(C(=O)NC3=NN=C(O3)N3CCC3)=C2F)C(F)(F)F)=CC(C)=C1
C20H17F4N5O3S
null
null
N-[5-(azetidin-1-yl)-1,3,4-oxadiazol-2-yl]-2-fluoro-3-[(6-methoxy-4-methylpyridin-2-yl)sulfanyl]-4-(trifluoromethyl)benzamide
null
null
null
InChI=1S/C17H14FN5O2/c1-2-6-21-14-9-13(11(18)8-12(14)19-10-16(21)24)23-17(25)22-7-4-3-5-15(22)20-23/h1,8-10H,3-7H2
BCPCUGIILDUTQQ-UHFFFAOYSA-N
FC1=C(C=C2N(CC#C)C(=O)C=NC2=C1)N1N=C2CCCCN2C1=O
C17H14FN5O2
null
null
6-fluoro-7-{3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-2-yl}-1-(prop-2-yn-1-yl)-1,2-dihydroquinoxalin-2-one
null
null
null
InChI=1S/C20H23F2N3O/c1-14-17(11-23-24(14)2)18-13-25(12-15-7-3-4-8-16(15)18)20(26)10-6-5-9-19(21)22/h3-4,7-9,11,18H,5-6,10,12-13H2,1-2H3
BCPGWNFXRSSZJP-UHFFFAOYSA-N
CC1=C(C=NN1C)C2CN(CC3=CC=CC=C23)C(=O)CCCC=C(F)F
C20H23F2N3O
CC1=C(C=NN1C)C2CN(CC3=CC=CC=C23)C(=O)CCCC=C(F)F
1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-6,6-difluorohex-5-en-1-one
1-[4-(1,5-dimethyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-6,6-difluorohex-5-en-1-one
null
null
null
InChI=1S/C14H25NO6S/c1-6-20-11(16)9-22-8-7-10(12(17)19-5)15-13(18)21-14(2,3)4/h10H,6-9H2,1-5H3,(H,15,18)/t10-/m0/s1
BCPJQNKMCGNVBP-JTQLQIEISA-N
CCOC(=O)CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
C14H25NO6S
null
null
methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-[(2-ethoxy-2-oxoethyl)sulfanyl]butanoate
null
null
null
InChI=1S/C29H47N5O7/c1-19(2)16-23(27(38)40-6)34-26(37)22(17-20-12-8-7-9-13-20)33-24(35)18-32-25(36)21(30)14-10-11-15-31-28(39)41-29(3,4)5/h7-9,12-13,19,21-23H,10-11,14-18,30H2,1-6H3,(H,31,39)(H,32,36)(H,33,35)(H,34,37)/t21-,22+,23+/m1/s1
BCPOTPAVRUFEMB-VJBWXMMDSA-N
COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](N)CCCCNC(=O)OC(C)(C)C
C29H47N5O7
null
null
methyl (2S)-2-[(2S)-2-{2-[(2R)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanamido]acetamido}-3-phenylpropanamido]-4-methylpentanoate
null
null
null
InChI=1S/C13H7Br2F2N5O/c14-8-5-21-22(6-8)12-10(9(15)1-2-18-12)23-13-19-3-7(4-20-13)11(16)17/h1-6,11H
BCPRTHFOPXNPJX-UHFFFAOYSA-N
FC(F)C1=CN=C(OC2=C(N=CC=C2Br)N2C=C(Br)C=N2)N=C1
C13H7Br2F2N5O
null
null
2-{[4-bromo-2-(4-bromo-1H-pyrazol-1-yl)pyridin-3-yl]oxy}-5-(difluoromethyl)pyrimidine
null
null
null
InChI=1S/C24H48O5Si/c1-16(11-12-20-14-21(27-8)13-18(3)28-20)23(19(4)22(26)17(2)15-25)29-30(9,10)24(5,6)7/h15-23,26H,11-14H2,1-10H3/t16-,17-,18-,19+,20-,21+,22-,23-/m0/s1
BCPXVOOENDODGL-YJVYEJQWSA-N
CO[C@@H]1C[C@H](C)O[C@@H](CC[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O)[C@@H](C)C=O)C1
C24H48O5Si
null
null
(2R,3R,4R,5S,6S)-5-[(tert-butyldimethylsilyl)oxy]-3-hydroxy-8-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-2,4,6-trimethyloctanal
null
null
null
InChI=1S/C27H21ClFN5O4/c1-12-8-17(14(3)30-20-6-7-22(28)31-24(20)27(36)37)23-18(9-12)26(35)33-25(32-23)16-5-4-15(11-19(16)29)21-10-13(2)34-38-21/h4-11,14,30H,1-3H3,(H,36,37)(H,32,33,35)/t14-/m1/s1
BCPYZIDGSGBFSF-CQSZACIVSA-N
CC1=CC2=C(C(=C1)[C@@H](C)NC3=C(N=C(C=C3)Cl)C(=O)O)N=C(NC2=O)C4=C(C=C(C=C4)C5=CC(=NO5)C)F
C27H21ClFN5O4
CC1=CC2=C(C(=C1)C(C)NC3=C(N=C(C=C3)Cl)C(=O)O)N=C(NC2=O)C4=C(C=C(C=C4)C5=CC(=NO5)C)F
6-chloro-3-[[(1R)-1-[2-[2-fluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-6-methyl-4-oxo-3H-quinazolin-8-yl]ethyl]amino]pyridine-2-carboxylic acid
6-chloro-3-{[(1R)-1-{2-[2-fluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-6-methyl-4-oxo-1,4-dihydroquinazolin-8-yl}ethyl]amino}pyridine-2-carboxylic acid
null
null
null
InChI=1S/C17H13BrF2N2O3/c1-11-8-21-16(22-9-11)25-13-5-4-12(19)15-14(13)17(20,10-23-15)24-7-3-2-6-18/h4-5,8-9H,3,7,10H2,1H3
BCQACVUSDPBDHR-UHFFFAOYSA-N
CC1=CN=C(OC2=C3C(OCC3(F)OCCC#CBr)=C(F)C=C2)N=C1
C17H13BrF2N2O3
null
null
2-({3-[(4-bromobut-3-yn-1-yl)oxy]-3,7-difluoro-2,3-dihydro-1-benzofuran-4-yl}oxy)-5-methylpyrimidine
null
null
null
InChI=1S/C11H13ClN2S.H2O4S/c12-10(9-4-2-1-3-5-9)8-14-6-7-15-11(14)13;1-5(2,3)4/h1-5,10,13H,6-8H2;(H2,1,2,3,4)
BCQARGOGKSMQFC-UHFFFAOYSA-N
O[S](O)(=O)=O.ClC(CN1CCSC1=N)C1=CC=CC=C1
C11H15ClN2O4S2
null
null
3-(2-chloro-2-phenylethyl)-1,3-thiazolidin-2-imine; sulfuric acid
null
null
null
InChI=1S/C9H9ClN2O2/c10-6-9(14)12(11-7-13)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,13)
BCQBYFFYXYWVAM-UHFFFAOYSA-N
ClCC(=O)N(NC=O)C1=CC=CC=C1
C9H9ClN2O2
C1=CC=C(C=C1)N(C(=O)CCl)NC=O
N-(N-(2-chloroacetyl)anilino)formamide
2-chloro-N'-formyl-N-phenylacetohydrazide
null
null
null
InChI=1S/C51H75N11O13S/c1-3-29(2)42(48(71)57-36(25-30-11-5-4-6-12-30)43(66)55-34(51(74)75)20-21-41(54)65)60-47(70)40-15-10-24-62(40)50(73)38(28-76)59-45(68)37(27-63)58-44(67)35(26-31-16-18-32(64)19-17-31)56-46(69)39-14-9-23-61(39)49(72)33(53)13-7-8-22-52/h4-6,11-12,16-19,29,33-40,42,63-64,76H,3,7-10,13-15,20-28,52-53H2...
BCQLKTBNFCLVRN-ZLWQYLBGSA-N
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(N)=O)C(O)=O
C51H75N11O13S
null
null
(2S)-4-carbamoyl-2-[(2S)-2-[(2S,3S)-2-{[(2S)-1-[(2R)-2-[(2S)-2-[(2S)-2-{[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-3-sulfanylpropanoyl]pyrrolidin-2-yl]formamido}-3-methylpentanamido]-3-phenylpropanamido]butanoic acid
null
null
null
InChI=1S/C16H23ClN2O/c1-3-8-19(9-4-2)10-7-12-13-11-16(20)18-15(13)6-5-14(12)17/h5-6H,3-4,7-11H2,1-2H3,(H,18,20)
BCQNGMCCKLDWLL-UHFFFAOYSA-N
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1Cl
C16H23ClN2O
null
null
5-chloro-4-[2-(dipropylamino)ethyl]-2,3-dihydro-1H-indol-2-one
null
null
null
InChI=1S/C27H29Cl2N3O2S/c1-35-26-5-3-21(16-25(26)34-15-10-20-2-4-22(28)17-24(20)29)27(33)31-18-19-8-13-32(14-9-19)23-6-11-30-12-7-23/h2-7,11-12,16-17,19H,8-10,13-15,18H2,1H3,(H,31,33)
BCQQWWXAOHPASE-UHFFFAOYSA-N
CSC1=C(OCCC2=C(Cl)C=C(Cl)C=C2)C=C(C=C1)C(=O)NCC1CCN(CC1)C1=CC=NC=C1
C27H29Cl2N3O2S
CSc1ccc(C(=O)NCC2CCN(c3ccncc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylsulfanyl-N-[(1-pyridin-4-ylpiperidin-4-yl)methyl]benzamide
3-[2-(2,4-dichlorophenyl)ethoxy]-4-(methylsulfanyl)-N-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}benzamide
{"intermediateNodes":["CHEMONTID:0002086"],"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0002359","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0003901","CHEMONTID:0002564","CHEMONTID:0000128","CHEMONTID:0003863","CHEMONTID:0000283","CHEMONTID:0000195","CHEMONTID:0001030","CHEMONTID:0004...
{"wo":1,"ep":3,"us":4}
null
InChI=1S/C31H24N2O2/c1-22-16-18-24(19-17-22)30(34)29(32-31(35)25-12-6-3-7-13-25)27-21-33(20-23-10-4-2-5-11-23)28-15-9-8-14-26(27)28/h2-19,21H,20H2,1H3
BCQSFRXVWUGYTK-UHFFFAOYSA-N
CC1=CC=C(C=C1)C(=O)C(=NC(=O)C1=CC=CC=C1)C1=CN(CC2=CC=CC=C2)C2=CC=CC=C12
C31H24N2O2
null
null
N-[1-(1-benzyl-1H-indol-3-yl)-2-(4-methylphenyl)-2-oxoethylidene]benzamide
null
null
null
InChI=1S/C18H17BrN4O2/c1-23-17(16(19)11-20-23)12-4-3-5-14(10-12)22-18(24)21-13-6-8-15(25-2)9-7-13/h3-11H,1-2H3,(H2,21,22,24)
BCQYYRRUIKYLHA-UHFFFAOYSA-N
CN1C(=C(C=N1)Br)C2=CC(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC
C18H17BrN4O2
CN1C(=C(C=N1)Br)C2=CC(=CC=C2)NC(=O)NC3=CC=C(C=C3)OC
1-[3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-methoxyphenyl)urea
1-[3-(4-bromo-1-methyl-1H-pyrazol-5-yl)phenyl]-3-(4-methoxyphenyl)urea
null
null
null
InChI=1S/C27H46BN6.3C4H8O.Br.Mg/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;3*1-2-4-5-3-1;;/h13-21,28H,1-12H3;3*1-4H2;;/q-1;;;;-1;+2
BCRADKQXRRLUOE-UHFFFAOYSA-N
[H-][B+3]12[N-]3C(=CC(C(C)C)=[N]3[Mg++]([Br-])([O]3CCCC3)([N]3=C(C=C(C(C)C)[N-]13)C(C)C)[N]1=C(C=C(C(C)C)[N-]21)C(C)C)C(C)C.C1CCOC1.C1CCOC1
C39H70BBrMgN6O3
null
null
null
null
null
null
InChI=1S/C67H53N/c1-65(2)39-40-66(3,4)64-52(24-16-28-61(64)65)46-30-32-47(33-31-46)56-42-57-55-23-12-15-27-60(55)67(58-25-13-10-21-53(58)54-22-11-14-26-59(54)67)62(57)43-63(56)68(50-19-6-5-7-20-50)51-37-35-45(36-38-51)49-34-29-44-17-8-9-18-48(44)41-49/h5-38,41-43H,39-40H2,1-4H3
BCRGWOSVNSUFCX-UHFFFAOYSA-N
CC1(CCC(C2=C(C=CC=C21)C3=CC=C(C=C3)C4=CC5=C(C=C4N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=CC=CC=C9C=C8)C1(C2=CC=CC=C2C2=CC=CC=C21)C1=CC=CC=C15)(C)C)C
C67H53N
CC1(CCC(C2=C(C=CC=C21)C3=CC=C(C=C3)C4=CC5=C(C=C4N(C6=CC=CC=C6)C7=CC=C(C=C7)C8=CC9=CC=CC=C9C=C8)C1(C2=CC=CC=C2C2=CC=CC=C21)C1=CC=CC=C15)(C)C)C
N-(4-naphthalen-2-ylphenyl)-N-phenyl-3'-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)phenyl]-9,9'-spirobi[fluorene]-2'-amine
N-[4-(naphthalen-2-yl)phenyl]-N-phenyl-3-[4-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-1-yl)phenyl]-9,9'-spirobi[fluoren]-2-amine
null
null
null
InChI=1S/C24H22N6O3/c1-14-16(4-5-17-18(14)13-33-23(17)32)22(31)12-29-8-6-19-15(11-29)9-26-24(28-19)30-21-3-2-7-25-20(21)10-27-30/h2-5,7,9-10,22,31H,6,8,11-13H2,1H3/t22-/m1/s1
BCRHBHIDTOBOGG-JOCHJYFZSA-N
CC1=C2COC(=O)C2=CC=C1[C@H](O)CN1CCC2=NC(=NC=C2C1)N1N=CC2=NC=CC=C12
C24H22N6O3
null
null
5-[(1S)-1-hydroxy-2-(2-{1H-pyrazolo[4,3-b]pyridin-1-yl}-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-6-yl)ethyl]-4-methyl-1,3-dihydro-2-benzofuran-1-one
null
null
null
InChI=1S/C28H28ClN7O2/c1-5-34(3)17-26(38)35(4)22-11-10-20(23(29)15-22)14-25(37)27-32-28(31-2)33-36(27)24-13-19-9-7-6-8-18(19)12-21(24)16-30/h6-13,15H,5,14,17H2,1-4H3,(H,31,33)
BCRIILVAZYMDFG-UHFFFAOYSA-N
CCN(C)CC(=O)N(C)C1=CC(Cl)=C(CC(=O)C2=NC(NC)=NN2C2=CC3=C(C=CC=C3)C=C2C#N)C=C1
C28H28ClN7O2
CCN(C)CC(=O)N(C)C1=CC(Cl)=C(CC(=O)C2=NC(NC)=NN2C2=CC3=C(C=CC=C3)C=C2C#N)C=C1
null
N-(3-chloro-4-{2-[1-(3-cyanonaphthalen-2-yl)-3-(methylamino)-1H-1,2,4-triazol-5-yl]-2-oxoethyl}phenyl)-2-[ethyl(methyl)amino]-N-methylacetamide
null
null
null
InChI=1S/C20H17ClF2N2O2/c21-17-4-3-13(7-18(17)22)16(9-24)15(14-5-6-25-10-19(14)23)8-20(26)27-11-12-1-2-12/h3-7,10,12,15-16H,1-2,8,11H2/t15-,16+/m0/s1
BCRJFOHNDUUAMH-JKSUJKDBSA-N
FC1=CN=CC=C1[C@H](CC(=O)OCC1CC1)[C@H](C#N)C1=CC(F)=C(Cl)C=C1
C20H17ClF2N2O2
null
null
cyclopropylmethyl (3R,4S)-4-(4-chloro-3-fluorophenyl)-4-cyano-3-(3-fluoropyridin-4-yl)butanoate
null
null
null
InChI=1S/C20H23N3O.ClH/c1-22(2)13-8-14-23-19-12-7-6-11-17(19)21-18(15-20(23)24)16-9-4-3-5-10-16;/h3-7,9-12H,8,13-15H2,1-2H3;1H
BCRKDCPXAMVLPB-UHFFFAOYSA-N
Cl.CN(C)CCCN1C2=CC=CC=C2N=C(CC1=O)C1=CC=CC=C1
C20H24ClN3O
null
null
1-[3-(dimethylamino)propyl]-4-phenyl-2,3-dihydro-1H-1,5-benzodiazepin-2-one hydrochloride
null
null
null
InChI=1S/C20H25NO3/c1-14(10-16-11-18(23-3)13-19(12-16)24-4)20(22)21-15(2)17-8-6-5-7-9-17/h5-9,11-15H,10H2,1-4H3,(H,21,22)/t14-,15+/m1/s1
BCRKNOSOHRLLBW-CABCVRRESA-N
COC1=CC(OC)=CC(C[C@@H](C)C(=O)N[C@@H](C)C2=CC=CC=C2)=C1
C20H25NO3
COC1=CC(OC)=CC(CC(C)C(=O)NC(C)C2=CC=CC=C2)=C1
null
(2R)-3-(3,5-dimethoxyphenyl)-2-methyl-N-[(1S)-1-phenylethyl]propanamide
null
null
null
InChI=1S/C24H20F3N7O3S/c1-3-32-20(33-14-17(13-29-33)24(25,26)27)6-5-18(22(32)35)21-23(38(36,37)4-2)34-19(31-21)11-16(12-30-34)15-7-9-28-10-8-15/h5-14H,3-4H2,1-2H3
BCRMPIBHAPVUEB-UHFFFAOYSA-N
CCN1C(=O)C(=CC=C1N1C=C(C=N1)C(F)(F)F)C1=C(N2N=CC(=CC2=N1)C1=CC=NC=C1)[S](=O)(=O)CC
C24H20F3N7O3S
null
null
3-[3-(ethanesulfonyl)-7-(pyridin-4-yl)imidazo[1,2-b]pyridazin-2-yl]-1-ethyl-6-[4-(trifluoromethyl)-1H-pyrazol-1-yl]-1,2-dihydropyridin-2-one
null
null
null
InChI=1S/C10H8FNO/c1-6(13)9-7-4-2-3-5-8(7)12-10(9)11/h2-5,12H,1H3
BCROGMDPDYEWME-UHFFFAOYSA-N
CC(=O)C1=C(F)NC2=CC=CC=C12
C10H8FNO
null
null
1-(2-fluoro-1H-indol-3-yl)ethan-1-one
null
null
null
InChI=1S/C13H15NO5/c1-18-12(16)9-3-5-10-8(7-9)4-6-11(15)14(10)13(17)19-2/h3,5,7,11,15H,4,6H2,1-2H3
BCSAAGLKKMVNOA-UHFFFAOYSA-N
COC(=O)N1C(O)CCC2=CC(=CC=C12)C(=O)OC
C13H15NO5
null
null
1,6-dimethyl 2-hydroxy-1,2,3,4-tetrahydroquinoline-1,6-dicarboxylate
null
null
null
InChI=1S/C24H17BrClF2NO2/c25-16-6-3-5-15(13-16)20(14-29)17(18-8-4-9-21(26)23(18)28)11-12-31-24(30)19-7-1-2-10-22(19)27/h1-10,13,17,20H,11-12H2/t17-,20+/m0/s1
BCSAUYOMUFNGKC-FXAWDEMLSA-N
FC1=C(C=CC=C1)C(=O)OCC[C@H]([C@H](C#N)C1=CC(Br)=CC=C1)C1=C(F)C(Cl)=CC=C1
C24H17BrClF2NO2
null
null
(3R,4S)-4-(3-bromophenyl)-3-(3-chloro-2-fluorophenyl)-4-cyanobutyl 2-fluorobenzoate
null
null
null
InChI=1S/C29H35NO8/c1-27(2,3)38-24(32)13-23(31)25(29-35-15-28(4,16-36-29)17-37-29)30-26(33)34-14-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-23,25,31H,13-17H2,1-4H3,(H,30,33)/t23-,25+,28?,29?/m1/s1
BCSDLHKBYXAWKV-YPKMWIQOSA-N
CC12COC(OC1)(OC2)[C@H]([C@@H](CC(=O)OC(C)(C)C)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
C29H35NO8
CC12COC(OC1)(OC2)C(C(CC(=O)OC(C)(C)C)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
tert-butyl (3R,4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoate
tert-butyl (3R,4S)-4-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-hydroxy-4-{4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl}butanoate
{"alternativeParents":["CHEMONTID:0001880","CHEMONTID:0002926","CHEMONTID:0001713","CHEMONTID:0000324","CHEMONTID:0001237","CHEMONTID:0001314","CHEMONTID:0001162","CHEMONTID:0001661","CHEMONTID:0001238","CHEMONTID:0004140","CHEMONTID:0001137","CHEMONTID:0004150","CHEMONTID:0001831","CHEMONTID:0003940","CHEMONTID:000027...
null
null
InChI=1S/C93H154N30O31S/c1-42(2)33-59(113-78(141)57(26-27-65(95)133)109-66(134)37-105-74(137)44(5)108-77(140)55(15-12-29-102-91(96)97)112-84(147)64(41-125)118-85(148)69(45(6)126)119-68(136)39-106-75(138)54(94)28-32-155-11)80(143)114-61(35-50-18-22-52(131)23-19-50)81(144)111-56(16-13-30-103-92(98)99)79(142)120-73(49(10)...
BCSDTHGDNXKTPG-QJRPGKQTSA-N
C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O...
C93H154N30O31S
CC(C)CC(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(C(C)O)C(=O)NC(C(C)O)C(=O)NC(CC(C)C)C(=O)NC(C(C)O)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)O)NC(=O)C(CCC(=O)N)NC(=O)CNC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)CNC(=O)C(CCSC)N
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino...
(2S)-2-[(2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S,3R)-2-{[(2S,3R)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S)-2-[(2-{[(2S)-2-{[(2S)-2-{[(2S)-2-{[(2S,3R)-2-[(2-{[(2S)-2-amino-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyethylidene)amino]-1,3-dihydroxybutylidene]amino}-1,3-dihydroxypropylidene]amino}-...
null
null
null
InChI=1S/C15H15BrCl2N4O/c1-4-8(2)7-22-14(10(17)5-9(16)15(22)23)13-12(18)11(6-19)21(3)20-13/h5,8H,4,7H2,1-3H3
BCSDTKQFFZGWEG-UHFFFAOYSA-N
CCC(C)CN1C(=O)C(Br)=CC(Cl)=C1C1=NN(C)C(C#N)=C1Cl
C15H15BrCl2N4O
null
null
3-[5-bromo-3-chloro-1-(2-methylbutyl)-6-oxo-1,6-dihydropyridin-2-yl]-4-chloro-1-methyl-1H-pyrazole-5-carbonitrile
null
null
null
InChI=1S/C24H30N2O4/c1-4-15-30-21-10-9-18(16-22(21)28-2)19-7-5-6-8-20(19)26-24(27)23(29-3)17-11-13-25-14-12-17/h4,9-14,16,19-20,23H,1,5-8,15H2,2-3H3,(H,26,27)
BCSJAFQSCZKZNU-UHFFFAOYSA-N
COC(C(=O)NC1CCCCC1C1=CC(OC)=C(OCC=C)C=C1)C1=CC=NC=C1
C24H30N2O4
COC(C(=O)NC1CCCCC1C1=CC(OC)=C(OCC=C)C=C1)C1=CC=NC=C1
null
2-methoxy-N-{2-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]cyclohexyl}-2-(pyridin-4-yl)acetamide
null
null
null
InChI=1S/C22H28BrClN2O4/c1-5-16-11-25(14(4)27)12-18-21(30-8-7-29-6-2)20(22(28)26(16)18)19-13(3)9-15(24)10-17(19)23/h9-10,16,18H,5-8,11-12H2,1-4H3
BCSMMNCWMCIXEE-UHFFFAOYSA-N
CCOCCOC1=C(C(=O)N2C1CN(CC2CC)C(C)=O)C1=C(Br)C=C(Cl)C=C1C
C22H28BrClN2O4
CCOCCOC1=C(C(=O)N2C1CN(CC2CC)C(C)=O)C1=C(Br)C=C(Cl)C=C1C
null
2-acetyl-7-(2-bromo-4-chloro-6-methylphenyl)-8-(2-ethoxyethoxy)-4-ethyl-1H,2H,3H,4H,6H,8aH-pyrrolo[1,2-a]pyrazin-6-one
null
null
null
InChI=1S/C21H19Br2ClN6O2/c1-4-12-6-5-7-16(30-21(31)29(3)26-27-30)14(12)11-32-17-9-8-13(10-15(17)24)19-18(22)20(23)28(2)25-19/h5-10H,4,11H2,1-3H3
BCSPADRIOPGCNL-UHFFFAOYSA-N
CCC1=CC=CC(N2N=NN(C)C2=O)=C1COC1=C(Cl)C=C(C=C1)C1=NN(C)C(Br)=C1Br
C21H19Br2ClN6O2
null
null
1-(2-{[2-chloro-4-(4,5-dibromo-1-methyl-1H-pyrazol-3-yl)phenoxy]methyl}-3-ethylphenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C23H27N3O/c1-23(19-13-7-3-8-14-19)21(24-20-15-9-4-10-16-20)25-22(27)26(23)17-18-11-5-2-6-12-18/h2-3,5-8,11-14,20H,4,9-10,15-17H2,1H3,(H,24,25,27)
BCSPTIZDKKRHNC-UHFFFAOYSA-N
CC1(N(CC2=CC=CC=C2)C(=O)N=C1NC1CCCCC1)C1=CC=CC=C1
C23H27N3O
CC1(N(CC2=CC=CC=C2)C(=O)N=C1NC1CCCCC1)C1=CC=CC=C1
null
1-benzyl-4-(cyclohexylamino)-5-methyl-5-phenyl-2,5-dihydro-1H-imidazol-2-one
null
null
null
InChI=1S/C30H27F2N7O4/c1-4-38(2)16-18-8-5-6-11-21(18)19-13-23(31)22(24(32)14-19)15-25(40)27-26(29(41)42-3)34-37-39(27)20-10-7-9-17(12-20)28-35-36-30(33)43-28/h5-14H,4,15-16H2,1-3H3,(H2,33,36)
BCSPZNYNGZMXQF-UHFFFAOYSA-N
CCN(C)CC1=C(C=CC=C1)C1=CC(F)=C(CC(=O)C2=C(N=NN2C2=CC(=CC=C2)C2=NN=C(N)O2)C(=O)OC)C(F)=C1
C30H27F2N7O4
null
null
methyl 1-[3-(5-amino-1,3,4-oxadiazol-2-yl)phenyl]-5-[2-(2'-{[ethyl(methyl)amino]methyl}-3,5-difluoro-[1,1'-biphenyl]-4-yl)acetyl]-1H-1,2,3-triazole-4-carboxylate
null
null
null
InChI=1S/C47H70N10O13S2/c1-7-25(4)38(57-42(64)32(19-28-13-15-29(59)16-14-28)52-46(68)39(26(5)58)55-36(61)22-50-40(62)30(48)21-35(49)60)45(67)54-34(23-71)43(65)51-31(17-18-72-6)41(63)56-37(24(2)3)44(66)53-33(47(69)70)20-27-11-9-8-10-12-27/h8-16,24-26,30-34,37-39,58-59,71H,7,17-23,48H2,1-6H3,(H2,49,60)(H,50,62)(H,51,65)(...
BCSSMCWTGBPJAU-RKQCJUFISA-N
CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)CC(N)=O)[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O
C47H70N10O13S2
null
null
(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S,3S)-2-[(2S)-2-[(2S,3R)-2-{2-[(2S)-2-amino-3-carbamoylpropanamido]acetamido}-3-hydroxybutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-sulfanylpropanamido]-4-(methylsulfanyl)butanamido]-3-methylbutanamido]-3-phenylpropanoic acid
null
null
null
InChI=1S/C25H23F2N5O3S/c1-15(25(34,12-31-14-28-13-30-31)19-5-4-18(26)10-20(19)27)32-8-7-16-9-21(36-23(16)24(32)33)17-3-6-22(35-2)29-11-17/h3-6,9-11,13-15,34H,7-8,12H2,1-2H3/t15-,25-/m1/s1
BCSVMUCLTGNDLU-SGANQWHYSA-N
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC4=C(C3=O)SC(=C4)C5=CN=C(C=C5)OC
C25H23F2N5O3S
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3CCC4=C(C3=O)SC(=C4)C5=CN=C(C=C5)OC
6-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxy-3-pyridinyl)-4,5-dihydrothieno[2,3-c]pyridin-7-one
6-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-2-(6-methoxypyridin-3-yl)-4H,5H,6H,7H-thieno[2,3-c]pyridin-7-one
null
null
null
InChI=1S/C54H44N4/c55-31-35-26-47-51(27-36(35)32-56)58(40-17-18-43-42-14-6-8-16-49(42)57(50(43)28-40)39-11-3-1-4-12-39)52-29-44-41-13-5-7-15-45(41)53(19-9-2-10-20-53)46(44)30-48(52)54(47)37-22-33-21-34(24-37)25-38(54)23-33/h1,3-8,11-18,26-30,33-34,37-38H,2,9-10,19-25H2
BCSYJNHIVUCPTK-UHFFFAOYSA-N
N#CC1=C(C=C2C(=C1)N(C1=CC=C3C(=C1)N(C1=CC=CC=C31)C1=CC=CC=C1)C1=CC3=C(C=C1C21C2CC4CC(C2)CC1C4)C1(CCCCC1)C1=CC=CC=C31)C#N
C54H44N4
null
null
5'-(9-phenyl-9H-carbazol-2-yl)-5'H-dispiro[adamantane-2,13'-indeno[2,1-b]acridine-11',1''-cyclohexane]-2',3'-dicarbonitrile
null
null
null
InChI=1S/C24H26ClN5O2S/c1-15-12-16(2)30(28-15)14-22(33)29-11-5-6-17(13-29)20-9-4-10-21(26-20)27-24(32)18-7-3-8-19(25)23(18)31/h3-4,7-10,12,17,31H,5-6,11,13-14H2,1-2H3,(H,26,27,32)
BCSZMLIUUKIOIS-UHFFFAOYSA-N
CC1=NN(CC(=S)N2CCCC(C2)C2=CC=CC(NC(=O)C3=C(O)C(Cl)=CC=C3)=N2)C(C)=C1
C24H26ClN5O2S
null
null
3-chloro-N-(6-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethanethioyl]piperidin-3-yl}pyridin-2-yl)-2-hydroxybenzamide
null
null
null
InChI=1S/C13H16N6O5S/c1-4-18-13(15-16-17-18)14-12(20)9-6-7-10(19(21)22)11(8(9)3)25(23,24)5-2/h6-7H,4-5H2,1-3H3,(H,14,15,17,20)
BCTCMWSQLTXYAR-UHFFFAOYSA-N
CCN1N=NN=C1NC(=O)C1=C(C)C(=C(C=C1)[N](=O)=O)[S](=O)(=O)CC
C13H16N6O5S
null
null
3-(ethanesulfonyl)-N-(1-ethyl-1H-1,2,3,4-tetrazol-5-yl)-2-methyl-4-nitrobenzamide
null
null
null
InChI=1S/C41H40F6N8O3S/c42-22-17-40(10-2-12-54(40)19-22)20-58-39-52-33-30-34(31(41(45,46)47)29(32(33)44)24-5-6-26(43)35-28(24)25(18-48)37(50)59-35)57-16-13-55(38(30)53-39)27(23-3-1-11-51-36(23)49)7-4-21-8-14-56-15-9-21/h1,3,5-6,11,21-22,27H,2,4,7-10,12-17,19-20,50H2,(H2,49,51)
BCTFSZXAVWDJJW-UHFFFAOYSA-N
NC1=C(C#N)C2=C(C=CC(F)=C2S1)C1=C(F)C2=C3C(OCCN(C(CCC4CCOCC4)C4=C(N)N=CC=C4)C3=NC(OCC34CCCN3CC(F)C4)=N2)=C1C(F)(F)F
C41H40F6N8O3S
NC1=C(C#N)C2=C(C=CC(F)=C2S1)C1=C(F)C2=C3C(OCCN(C(CCC4CCOCC4)C4=C(N)N=CC=C4)C3=NC(OCC34CCCN3CC(F)C4)=N2)=C1C(F)(F)F
null
2-amino-4-{13-[1-(2-aminopyridin-3-yl)-3-(oxan-4-yl)propyl]-6-fluoro-3-[(2-fluoro-hexahydro-1H-pyrrolizin-7a-yl)methoxy]-8-(trifluoromethyl)-10-oxa-2,4,13-triazatricyclo[7.4.1.0⁵,¹⁴]tetradeca-1,3,5(14),6,8-pentaen-7-yl}-7-fluoro-1-benzothiophene-3-carbonitrile
null
null
null
InChI=1S/C35H72/c1-7-9-25-33(4)26-21-19-17-15-13-11-10-12-14-16-18-20-22-27-34(5)30-24-31-35(6)29-23-28-32(3)8-2/h32-35H,7-31H2,1-6H3
BCTHORQHAZAXMU-UHFFFAOYSA-N
CCCCC(C)CCCCCCCCCCCCCCCC(C)CCCC(C)CCCC(C)CC
C35H72
null
null
3,7,11,27-tetramethylhentriacontane
null
null
null
InChI=1S/C27H35N5O2/c1-27(2)8-7-22(34-27)16-33-21-6-3-5-19(13-21)23-15-32(26-24(23)25(28)29-17-30-26)20-11-18(12-20)14-31-9-4-10-31/h3,5-6,13,15,17-18,20,22H,4,7-12,14,16H2,1-2H3,(H2,28,29,30)/t18-,20+,22-/m0/s1
BCTIPSBBPQBXAG-DWLFOUALSA-N
CC1(C)CC[C@@H](COC2=CC=CC(=C2)C2=CN([C@@H]3C[C@H](CN4CCC4)C3)C3=NC=NC(N)=C23)O1
C27H35N5O2
CC1(C)CC[C@@H](COc2cccc(-c3cn([C@H]4C[C@@H](CN5CCC5)C4)c4ncnc(N)c34)c2)O1
null
5-(3-{[(2S)-5,5-dimethyloxolan-2-yl]methoxy}phenyl)-7-[(1s,3s)-3-[(azetidin-1-yl)methyl]cyclobutyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
null
{"ep":1,"us":1,"wo":1}
null
InChI=1S/C40H39BrO12/c1-12-26-24(10)29(37(46)52-34-21(7)18(4)30(36(44)45)19(5)22(34)8)16(2)13-27(26)51-38(47)31-20(6)23(9)35(32(41)33(31)43)53-39(48)40(49)17(3)14-25(42)15-28(40)50-11/h12-15,43,49H,1H2,2-11H3,(H,44,45)/t40-/m1/s1
BCTMOIPCRVRUPQ-RRHRGVEJSA-N
COC1=CC(=O)C=C(C)[C@]1(O)C(=O)OC1=C(Br)C(O)=C(C(=O)OC2=C(C=C)C(C)=C(C(=O)OC3=C(C)C(C)=C(C(O)=O)C(C)=C3C)C(C)=C2)C(C)=C1C
C40H39BrO12
COC1=CC(=O)C=C(C)C1(O)C(=O)OC1=C(Br)C(O)=C(C(=O)OC2=C(C=C)C(C)=C(C(=O)OC3=C(C)C(C)=C(C(O)=O)C(C)=C3C)C(C)=C2)C(C)=C1C
4-[4-[3-bromo-2-hydroxy-4-[(1R)-1-hydroxy-2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyl]oxy-5,6-dimethylbenzoyl]oxy-3-ethenyl-2,6-dimethylbenzoyl]oxy-2,3,5,6-tetramethylbenzoic acid
4-(4-{3-bromo-2-hydroxy-4-[(1R)-1-hydroxy-2-methoxy-6-methyl-4-oxocyclohexa-2,5-diene-1-carbonyloxy]-5,6-dimethylbenzoyloxy}-3-ethenyl-2,6-dimethylbenzoyloxy)-2,3,5,6-tetramethylbenzoic acid
null
null
null
InChI=1S/C50H51NO7/c1-3-43-44(28-49-57-47(34-53-30-37-17-8-4-9-18-37)48(58-49)35-54-31-38-19-10-5-11-20-38)50(41-25-16-26-42(27-41)51-36(2)52)46(56-33-40-23-14-7-15-24-40)29-45(43)55-32-39-21-12-6-13-22-39/h4-27,29,47-49H,3,28,30-35H2,1-2H3,(H,51,52)/t47-,48-/m0/s1
BCTNOGDUZHOKRD-CRKOEVGVSA-N
CCC1=C(OCC2=CC=CC=C2)C=C(OCC2=CC=CC=C2)C(=C1CC1O[C@@H](COCC2=CC=CC=C2)[C@H](COCC2=CC=CC=C2)O1)C1=CC(NC(C)=O)=CC=C1
C50H51NO7
CCC1=C(OCC2=CC=CC=C2)C=C(OCC2=CC=CC=C2)C(=C1CC1OC(COCC2=CC=CC=C2)C(COCC2=CC=CC=C2)O1)C1=CC(NC(C)=O)=CC=C1
null
N-[4',6'-bis(benzyloxy)-2'-{[(4S,5S)-4,5-bis[(benzyloxy)methyl]-1,3-dioxolan-2-yl]methyl}-3'-ethyl-[1,1'-biphenyl]-3-yl]acetamide
null
null
null
InChI=1S/C33H63N7O7/c1-5-7-8-9-10-11-12-13-14-18-28(41)37-22-23-47-25(4)32(45)38-24(3)31(44)40-26(30(35)43)19-20-29(42)39-27(17-15-16-21-34)33(46)36-6-2/h24-27H,5-23,34H2,1-4H3,(H2,35,43)(H,36,46)(H,37,41)(H,38,45)(H,39,42)(H,40,44)
BCTOFDAJQOIXFX-UHFFFAOYSA-N
CCCCCCCCCCCC(=O)NCCOC(C)C(=O)NC(C)C(=O)NC(CCC(=O)NC(CCCCN)C(=O)NCC)C(N)=O
C33H63N7O7
null
null
N'-[5-amino-1-(ethylcarbamoyl)pentyl]-2-{2-[2-(2-dodecanamidoethoxy)propanamido]propanamido}pentanediamide
null
null
null
InChI=1S/C39H65N7O13/c1-49-10-2-3-34-43-36(41)35-37(44-34)46(39(48)45-35)31-32-4-6-33(7-5-32)38(47)42-9-12-51-14-16-53-18-20-55-22-24-57-26-28-59-30-29-58-27-25-56-23-21-54-19-17-52-15-13-50-11-8-40/h4-7H,2-3,8-31,40H2,1H3,(H,42,47)(H,45,48)(H2,41,43,44)
BCTOGSXDEGWWBK-UHFFFAOYSA-N
COCCCC1=NC(N)=C2NC(=O)N(CC3=CC=C(C=C3)C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN)C2=N1
C39H65N7O13
null
null
4-{[6-amino-2-(3-methoxypropyl)-8-oxo-8,9-dihydro-7H-purin-9-yl]methyl}-N-(32-amino-3,6,9,12,15,18,21,24,27,30-decaoxadotriacontan-1-yl)benzamide
null
null
null
InChI=1S/C28H25ClF2N2O2/c1-27(2)15-28(3,4)26(35)24(25(27)29)22(34)12-18(23-20(30)9-6-10-21(23)31)19(14-33)17-8-5-7-16(11-17)13-32/h5-11,18-19H,12,15H2,1-4H3
BCTOZYLHZFVAEK-UHFFFAOYSA-N
CC1(C)CC(C)(C)C(=O)C(C(=O)CC(C(C#N)C2=CC(=CC=C2)C#N)C2=C(F)C=CC=C2F)=C1Cl
C28H25ClF2N2O2
null
null
3-[4-(2-chloro-3,3,5,5-tetramethyl-6-oxocyclohex-1-en-1-yl)-1-cyano-2-(2,6-difluorophenyl)-4-oxobutyl]benzonitrile
null
null
null
InChI=1S/C32H31N2O3.Pt/c1-29(2,3)32-30(4,5)23-14-7-8-15-24(23)31(32,6)34-28(37-32)21-12-9-13-22(19-21)36-26-18-17-20-11-10-16-25(35)27(20)33-26;/h7-18,35H,1-6H3;/q-1;+2/p-1/t31-,32+;/m0./s1
BCTPAPHMVJKZIA-XJEPUKKESA-M
CC(C)(C)[C@]12OC3=[N]([C@@]1(C)C1=CC=CC=C1C2(C)C)[Pt++]12[O-]C4=CC=CC5=C4[N]1=C(OC1=[C-]2C3=CC=C1)C=C5 |wD:8.9,4.3,c:6,13,15,26,28,32,35,41,44,t:11,24,39,(,5.32,;1.41,5.94,;.16,6.85,;1.57,7.47,;2.65,5.04,;3.13,6.5,;4.67,6.5,;5.14,5.04,;3.9,4.13,;5.14,3.23,;3.42,2.67,;4.19,1.33,;3.42,,;1.88,,;1.11,1.33,;1.88,2.67,;1.41,...
C32H30N2O3Pt
null
null
null
null
null
null
InChI=1S/C18H19Cl4F3N2O/c1-5-6-27(4)9-26-13-8-12(19)14(7-10(13)2)28-11(3)16(18(23,24)25)15(20)17(16,21)22/h5,7-9,11,15H,1,6H2,2-4H3
BCTUQYGZZBYPBM-UHFFFAOYSA-N
CC(OC1=C(Cl)C=C(N=CN(C)CC=C)C(C)=C1)C1(C(Cl)C1(Cl)Cl)C(F)(F)F
C18H19Cl4F3N2O
null
null
N'-(5-chloro-2-methyl-4-{1-[2,2,3-trichloro-1-(trifluoromethyl)cyclopropyl]ethoxy}phenyl)-N-methyl-N-(prop-2-en-1-yl)methanimidamide
null
null
null
InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-14-17-22-18-20(21)19-15-12-11-13-16-19/h11-17,20-21H,2-10,18H2,1H3/b17-14+
BCTYRQHPOIHNDE-SAPNQHFASA-N
CCCCCCCCCC\C=C\OCC(O)C1=CC=CC=C1
C20H32O2
CCCCCCCCCCC=COCC(O)C1=CC=CC=C1
null
2-[(1E)-dodec-1-en-1-yloxy]-1-phenylethan-1-ol
null
null
null
InChI=1S/C17H14F6N2O3/c18-16(19,20)11-3-1-2-10-12(8-13(17(21,22)23)24-15(10)11)28-14(26)9-25-4-6-27-7-5-25/h1-3,8H,4-7,9H2
BCUALDKXXCAARP-UHFFFAOYSA-N
FC(F)(F)C1=NC2=C(C=CC=C2C(F)(F)F)C(OC(=O)CN2CCOCC2)=C1
C17H14F6N2O3
null
null
2,8-bis(trifluoromethyl)quinolin-4-yl 2-(morpholin-4-yl)acetate
null
null
null
InChI=1S/C37H53N7O4Si/c1-24(2)44-31(20-30(42-44)25-13-16-46-17-14-25)41-33-39-15-12-29(40-33)26-18-27(21-38)32-28(19-26)37(9,23-47-49(10,11)36(6,7)8)22-43(32)34(45)48-35(3,4)5/h12,15,18-20,24-25H,13-14,16-17,22-23H2,1-11H3,(H,39,40,41)/t37-/m1/s1
BCUAWMJBDOARSV-DIPNUNPCSA-N
CC(C)N1N=C(C=C1NC1=NC=CC(=N1)C1=CC(C#N)=C2N(C[C@](C)(CO[Si](C)(C)C(C)(C)C)C2=C1)C(=O)OC(C)(C)C)C1CCOCC1
C37H53N7O4Si
null
null
tert-butyl (3R)-3-{[(tert-butyldimethylsilyl)oxy]methyl}-7-cyano-3-methyl-5-(2-{[3-(oxan-4-yl)-1-(propan-2-yl)-1H-pyrazol-5-yl]amino}pyrimidin-4-yl)-2,3-dihydro-1H-indole-1-carboxylate
null
null
null
InChI=1S/C28H33N7O5/c1-29-28(38)40-18-21-14-25(35(32-21)22-5-6-24-19(13-22)7-8-30-24)26(36)15-20-3-4-23(16-31-20)33(2)27(37)17-34-9-11-39-12-10-34/h3-6,13-14,16,30H,7-12,15,17-18H2,1-2H3,(H,29,38)
BCUCHBQBLDQAGC-UHFFFAOYSA-N
CNC(=O)OCC1=NN(C(=C1)C(=O)CC1=CC=C(C=N1)N(C)C(=O)CN1CCOCC1)C1=CC=C2NCCC2=C1
C28H33N7O5
CNC(=O)OCC1=NN(C(=C1)C(=O)CC1=CC=C(C=N1)N(C)C(=O)CN1CCOCC1)C1=CC=C2NCCC2=C1
null
[1-(2,3-dihydro-1H-indol-5-yl)-5-(2-{5-[N-methyl-2-(morpholin-4-yl)acetamido]pyridin-2-yl}acetyl)-1H-pyrazol-3-yl]methyl N-methylcarbamate
null
null
null
InChI=1S/C16H8ClF8N3O2S/c17-12-8-14(29)28(9-1-3-11(4-2-9)31(21,22,23,24)25)27-15(12)30-10-5-6-26-13(7-10)16(18,19)20/h1-8H
BCUFIFFGTJMYEW-UHFFFAOYSA-N
FC(F)(F)C1=CC(OC2=NN(C(=O)C=C2Cl)C2=CC=C(C=C2)[S](F)(F)(F)(F)F)=CC=N1
C16H8ClF8N3O2S
null
null
5-chloro-2-[4-(pentafluoro-λ⁶-sulfanyl)phenyl]-6-{[2-(trifluoromethyl)pyridin-4-yl]oxy}-2,3-dihydropyridazin-3-one
null
null
null
InChI=1S/C15H20Cl3NO3/c1-5-9-11(7-3)19-12(8-15(16,17)18)10(6-2)13(9)22-14(20)21-4/h5-8H2,1-4H3
BCUGHVMCSPWGMH-UHFFFAOYSA-N
CCC1=NC(CC(Cl)(Cl)Cl)=C(CC)C(OC(=O)OC)=C1CC
C15H20Cl3NO3
null
null
methyl 2,3,5-triethyl-6-(2,2,2-trichloroethyl)pyridin-4-yl carbonate
null
null
null
InChI=1S/C54H82N11O10.CN.Co.H2O/c1-28(66)27-61-43(73)20-21-51(6)34(23-39(57)69)49-54(9)53(8,26-41(59)71)33(15-18-38(56)68)46(65-54)30(3)48-52(7,25-40(58)70)31(16-19-42(72)60-22-12-10-11-13-44(74)75)35(62-48)24-36-50(4,5)32(14-17-37(55)67)45(63-36)29(2)47(51)64-49;1-2;;/h24,28,31-34,49,66H,10-23,25-27H2,1-9H3,(H2,55,67)...
BCUIMBQULZJOLQ-UHFFFAOYSA-M
NC(=O)CC1C(C2=C(C)C3=[N]4[Co+3]56([OH2])([N]7=C(C=C4C(C3CCC(=O)N)(C)C)C(C(C7=C(C)C3=[N]5C(C(CC(N)=O)(C3CCC(=O)N)C)(C1[N-]26)C)(CC(N)=O)C)CCC(=O)NCCCCCC([O-])=O)[C-]#N)(CCC(=O)NCC(O)C)C
C55H83CoN12O11
null
null
null
null
null
null
InChI=1S/C19H23N3O3/c1-12-11-24-19(20-12)25-16-5-3-15(4-6-16)18(23)21-17-13(2)22-9-7-14(17)8-10-22/h3-6,11,13-14,17H,7-10H2,1-2H3,(H,21,23)/t13-,17-/m0/s1
BCUJGVYWPKHZCR-GUYCJALGSA-N
C[C@H]1[C@@H](C2CCN1CC2)NC(=O)C3=CC=C(C=C3)OC4=NC(=CO4)C
C19H23N3O3
CC1C(C2CCN1CC2)NC(=O)C3=CC=C(C=C3)OC4=NC(=CO4)C
N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]-4-[(4-methyl-1,3-oxazol-2-yl)oxy]benzamide
4-[(4-methyl-1,3-oxazol-2-yl)oxy]-N-[(2S,3R)-2-methyl-1-azabicyclo[2.2.2]octan-3-yl]benzamide
{"alternativeParents":["CHEMONTID:0000178","CHEMONTID:0000252","CHEMONTID:0004742","CHEMONTID:0002341","CHEMONTID:0000321","CHEMONTID:0002638","CHEMONTID:0000195","CHEMONTID:0004144","CHEMONTID:0002239","CHEMONTID:0001663","CHEMONTID:0000347","CHEMONTID:0004140","CHEMONTID:0004139","CHEMONTID:0003940","CHEMONTID:000415...
{"ep":1,"us":4,"wo":6}
null
InChI=1S/C19H20N4O5/c1-12-6-7-15(10-13(12)2)20-17(24)8-9-18(25)21-22-19(26)14-4-3-5-16(11-14)23(27)28/h3-7,10-11H,8-9H2,1-2H3,(H,20,24)(H,21,25)(H,22,26)
BCUJRKKGAPYPQU-UHFFFAOYSA-N
CC1=C(C=C(C=C1)NC(=O)CCC(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C
C19H20N4O5
CC1=C(C=C(C=C1)NC(=O)CCC(=O)NNC(=O)C2=CC(=CC=C2)[N+](=O)[O-])C
N-(3,4-dimethylphenyl)-4-[2-(3-nitrobenzoyl)hydrazinyl]-4-oxobutanamide
N-(3,4-dimethylphenyl)-4-[(3-nitrophenyl)formohydrazido]-4-oxobutanamide
{"alternativeParents":["CHEMONTID:0000285","CHEMONTID:0000176","CHEMONTID:0004210","CHEMONTID:0000321","CHEMONTID:0003282","CHEMONTID:0004612","CHEMONTID:0000331","CHEMONTID:0001663","CHEMONTID:0001165","CHEMONTID:0003633","CHEMONTID:0001508","CHEMONTID:0004150","CHEMONTID:0003865","CHEMONTID:0001831","CHEMONTID:000361...
null
null
InChI=1S/C20H17FN2O3/c1-12-5-4-6-14(9-12)18-22-11-15(20(25)26-3)19(24)23(18)17-10-13(2)7-8-16(17)21/h4-11H,1-3H3
BCUKEXPKBBFXQQ-UHFFFAOYSA-N
COC(=O)C1=CN=C(N(C1=O)C1=C(F)C=CC(C)=C1)C1=CC(C)=CC=C1
C20H17FN2O3
null
null
methyl 1-(2-fluoro-5-methylphenyl)-2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidine-5-carboxylate
null
null
null
InChI=1S/C27H31F3N6O2/c1-17-12-13-21(33-22(17)18-9-6-5-7-10-18)34-23-20(27(28,29)30)15-31-24(35-23)32-19-11-8-14-36(16-19)25(37)38-26(2,3)4/h5-7,9-10,12-13,15,19H,8,11,14,16H2,1-4H3,(H2,31,32,33,34,35)/t19-/m0/s1
BCUKYGWNDNZHAN-IBGZPJMESA-N
CC1=C(N=C(NC2=NC(N[C@H]3CCCN(C3)C(=O)OC(C)(C)C)=NC=C2C(F)(F)F)C=C1)C1=CC=CC=C1
C27H31F3N6O2
null
null
tert-butyl (3S)-3-({4-[(5-methyl-6-phenylpyridin-2-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl}amino)piperidine-1-carboxylate
null
null
null
InChI=1S/C28H29FN6O3/c1-17(36)34-13-3-4-20(16-34)25-23-11-12-31-28(30)35(23)26(33-25)19-7-5-18(6-8-19)15-32-27(37)22-14-21(29)9-10-24(22)38-2/h5-12,14,20H,3-4,13,15-16H2,1-2H3,(H2,30,31)(H,32,37)
BCULAZOAVHUBQQ-UHFFFAOYSA-N
CC(=O)N1CCCC(C1)C2=C3C=CN=C(N3C(=N2)C4=CC=C(C=C4)CNC(=O)C5=C(C=CC(=C5)F)OC)N
C28H29FN6O3
CC(=O)N1CCCC(C1)C2=C3C=CN=C(N3C(=N2)C4=CC=C(C=C4)CNC(=O)C5=C(C=CC(=C5)F)OC)N
N-[[4-[1-(1-acetylpiperidin-3-yl)-5-aminoimidazo[1,5-c]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
N-({4-[1-(1-acetylpiperidin-3-yl)-5-aminoimidazo[1,5-c]pyrimidin-3-yl]phenyl}methyl)-5-fluoro-2-methoxybenzamide
null
null
null
InChI=1S/C19H10ClIN2OS/c1-3-7-23-11-14(19(24)16-6-5-8-25-16)18(22-23)13-9-12(4-2)17(20)15(21)10-13/h1-2,5-6,8-11H,7H2
BCUQFFRTCOIPRJ-UHFFFAOYSA-N
ClC1=C(C=C(C=C1I)C1=NN(CC#C)C=C1C(=O)C1=CC=CS1)C#C
C19H10ClIN2OS
null
null
3-(4-chloro-3-ethynyl-5-iodophenyl)-1-(prop-2-yn-1-yl)-4-(thiophene-2-carbonyl)-1H-pyrazole
null
null
null
InChI=1S/C25H27N3O2S2/c1-19-8-5-6-9-21(19)18-32(29,30)28-13-7-10-20(17-28)22-14-23(16-26-15-22)25(31)27-24-11-3-2-4-12-24/h2-6,8-9,11-12,14-16,20H,7,10,13,17-18H2,1H3,(H,27,31)
BCURIYQOEIEUES-UHFFFAOYSA-N
CC1=C(C[S](=O)(=O)N2CCCC(C2)C2=CN=CC(=C2)C(=S)NC2=CC=CC=C2)C=CC=C1
C25H27N3O2S2
CC1=C(CS(=O)(=O)N2CCCC(C2)C2=CN=CC(=C2)C(=S)NC2=CC=CC=C2)C=CC=C1
null
5-{1-[(2-methylphenyl)methanesulfonyl]piperidin-3-yl}-N-phenylpyridine-3-carbothioamide
null
null
null
InChI=1S/C54H33NO3/c1-2-10-34(11-3-1)35-20-26-38(27-21-35)55(39-28-22-36(23-29-39)41-14-8-16-45-43-12-4-7-19-50(43)57-53(41)45)40-30-24-37(25-31-40)42-15-9-17-46-48-33-51-47(32-52(48)58-54(42)46)44-13-5-6-18-49(44)56-51/h1-33H
BCUVUUPJDPEEME-UHFFFAOYSA-N
O1C2=CC=CC=C2C2=C1C=C1C(OC3=C(C=CC=C13)C1=CC=C(C=C1)N(C1=CC=C(C=C1)C1=CC=CC=C1)C1=CC=C(C=C1)C1=C3OC4=CC=CC=C4C3=CC=C1)=C2
C54H33NO3
null
null
N-(4-{10,20-dioxapentacyclo[11.7.0.0³,¹¹.0⁴,⁹.0¹⁴,¹⁹]icosa-1(13),2,4,6,8,11,14,16,18-nonaen-8-yl}phenyl)-N-(4-{8-oxatricyclo[7.4.0.0²,⁷]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-[1,1'-biphenyl]-4-amine
null
null
null
InChI=1S/C46H45N5O9S/c1-31-26-27-32(2)38(28-31)59-30-58-37-25-17-16-24-36(37)39(48-56-5)40(52)49(4)41(42(53)57-29-33-18-10-7-11-19-33)60-45(55)50(35-22-14-9-15-23-35)51-43(54)46(3,47-44(51)61-6)34-20-12-8-13-21-34/h7-28,41H,29-30H2,1-6H3
BCUWGBQNDDAYRB-UHFFFAOYSA-N
CON=C(C(=O)N(C)C(OC(=O)N(N1C(SC)=NC(C)(C1=O)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C1=C(OCOC2=C(C)C=CC(C)=C2)C=CC=C1
C46H45N5O9S
CON=C(C(=O)N(C)C(OC(=O)N(N1C(SC)=NC(C)(C1=O)C1=CC=CC=C1)C1=CC=CC=C1)C(=O)OCC1=CC=CC=C1)C1=C(OCOC2=C(C)C=CC(C)=C2)C=CC=C1
null
benzyl 2-(2-{2-[(2,5-dimethylphenoxy)methoxy]phenyl}-2-(methoxyimino)-N-methylacetamido)-2-({[4-methyl-2-(methylsulfanyl)-5-oxo-4-phenyl-4,5-dihydro-1H-imidazol-1-yl](phenyl)carbamoyl}oxy)acetate
null
null
null
InChI=1S/C25H20ClN3O2S2/c1-14-13-32-25(29(14)17-5-3-2-4-6-17)21-19(30)12-11-18-20(23(27)33-22(18)21)24(31)28-16-9-7-15(26)8-10-16/h2-10,13H,11-12,27H2,1H3,(H,28,31)
BCUYXHWFTOWPEH-UHFFFAOYSA-N
CC1=CSC(=C2C(=O)CCC3=C2SC(=C3C(=O)NC4=CC=C(C=C4)Cl)N)N1C5=CC=CC=C5
C25H20ClN3O2S2
CC1=CSC(=C2C(=O)CCC3=C2SC(=C3C(=O)NC4=CC=C(C=C4)Cl)N)N1C5=CC=CC=C5
2-amino-N-(4-chlorophenyl)-7-(4-methyl-3-phenyl-1,3-thiazol-2-ylidene)-6-oxo-4,5-dihydro-1-benzothiophene-3-carboxamide
2-amino-N-(4-chlorophenyl)-7-(4-methyl-3-phenyl-2,3-dihydro-1,3-thiazol-2-ylidene)-6-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
null
null
null
InChI=1S/C26H25FO3/c1-4-14-6-8-17(15(5-2)11-14)21-24(28)22-20-12-18(26(30-20)23(22)25(21)29)16-7-9-19(27)13(3)10-16/h4,6-11,18,20,22-23,26,29H,1,5,12H2,2-3H3
BCVBCGJIGBCONO-UHFFFAOYSA-N
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(CC3C3=CC(C)=C(F)C=C3)C2C1=O
C26H25FO3
CCC1=C(C=CC(C=C)=C1)C1=C(O)C2C3OC(CC3C3=CC(C)=C(F)C=C3)C2C1=O
null
4-(4-ethenyl-2-ethylphenyl)-8-(4-fluoro-3-methylphenyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C27H40N6O7/c1-3-5-16-39-23(34)10-11-31-12-14-32(15-13-31)18-22-19-33(27(37)40-22)21-8-6-20(7-9-21)25(28)30-26(36)29-17-24(35)38-4-2/h6-9,22H,3-5,10-19H2,1-2H3,(H3,28,29,30,36)
BCVBNTMSHADTHV-UHFFFAOYSA-N
CCCCOC(=O)CCN1CCN(CC1)CC2CN(C(=O)O2)C3=CC=C(C=C3)C(=N)NC(=O)NCC(=O)OCC
C27H40N6O7
CCCCOC(=O)CCN1CCN(CC1)CC2CN(C(=O)O2)C3=CC=C(C=C3)C(=N)NC(=O)NCC(=O)OCC
butyl 3-[4-[[3-[4-[N-[(2-ethoxy-2-oxoethyl)carbamoyl]carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
butyl 3-[4-({3-[4-({[(2-ethoxy-2-oxoethyl)carbamoyl]amino}methanimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)piperazin-1-yl]propanoate
null
null
null
InChI=1S/C19H32N6O10/c1-6-19(2,29)16(27)33-15(14(26)35-21(3)4)34-18(28)24-12-22(5)11-23(17(24)20-25(30)31)9-13-7-8-32-10-13/h13,15,29H,6-12H2,1-5H3/b20-17+
BCVBVQMIMORYPC-LVZFUZTISA-N
CCC(C)(O)C(=O)OC(OC(=O)N1CN(C)CN(CC2CCOC2)\C1=N/[N](=O)=O)C(=O)ON(C)C
C19H32N6O10
null
null
2-[(dimethylamino)oxy]-1-[(2E)-5-methyl-2-(nitroimino)-3-[(oxolan-3-yl)methyl]-1,3,5-triazinane-1-carbonyloxy]-2-oxoethyl 2-hydroxy-2-methylbutanoate
null
null
null
InChI=1S/C19H15ClF3N5O3S/c1-27-18(29)28(26-25-27)15-4-2-3-14(20)13(15)10-30-24-9-16-17(32-16)11-5-7-12(8-6-11)31-19(21,22)23/h2-9,16-17H,10H2,1H3
BCVCSBITYFHPNO-UHFFFAOYSA-N
CN1N=NN(C1=O)C1=C(CON=CC2SC2C2=CC=C(OC(F)(F)F)C=C2)C(Cl)=CC=C1
C19H15ClF3N5O3S
null
null
1-[3-chloro-2-({[({3-[4-(trifluoromethoxy)phenyl]thiiran-2-yl}methylidene)amino]oxy}methyl)phenyl]-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C20H16ClNO3S/c1-3-20(24)17(18-22-13-9-4-5-10-14(13)26-18)16(19(23)25-20)15-11(2)7-6-8-12(15)21/h4-10,24H,3H2,1-2H3
BCVIVSFCQLNQQE-UHFFFAOYSA-N
CCC1(O)OC(=O)C(=C1C1=NC2=CC=CC=C2S1)C1=C(C)C=CC=C1Cl
C20H16ClNO3S
null
null
4-(1,3-benzothiazol-2-yl)-3-(2-chloro-6-methylphenyl)-5-ethyl-5-hydroxy-2,5-dihydrofuran-2-one
null
null
null
InChI=1S/C27H30N10O4/c1-35(24(38)15-36-9-3-4-10-36)23-8-5-17(13-29-23)33-26(39)22-11-18(14-30-27(40)41-2)34-37(22)19-6-7-21-20(12-19)25(28)32-16-31-21/h5-8,11-13,16H,3-4,9-10,14-15H2,1-2H3,(H,30,40)(H,33,39)(H2,28,31,32)
BCVKLKGLNUOSCP-UHFFFAOYSA-N
COC(=O)NCC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=C1)N=CN=C2N
C27H30N10O4
COC(=O)NCC1=NN(C(=C1)C(=O)NC1=CN=C(C=C1)N(C)C(=O)CN1CCCC1)C1=CC2=C(C=C1)N=CN=C2N
null
methyl N-{[1-(4-aminoquinazolin-6-yl)-5-({6-[N-methyl-2-(pyrrolidin-1-yl)acetamido]pyridin-3-yl}carbamoyl)-1H-pyrazol-3-yl]methyl}carbamate
null
null
null
InChI=1S/C17H14ClF5N8O3S/c1-3-35(33,34)13-12(27-10-4-24-9(18)6-30(10)13)31-5-8-11(28-15(31)32)29(2)14(26-8)25-7-16(19,20)17(21,22)23/h4-6H,3,7H2,1-2H3,(H,25,26)
BCVORJUUFGBQIQ-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2C=NC(Cl)=CN12)N1C=C2N=C(NCC(F)(F)C(F)(F)F)N(C)C2=NC1=O
C17H14ClF5N8O3S
null
null
1-[6-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrazin-2-yl]-9-methyl-8-[(2,2,3,3,3-pentafluoropropyl)amino]-2,9-dihydro-1H-purin-2-one
null
null
null
InChI=1S/C23H26N2O2/c1-17-22(23(26)27-16-19-7-3-2-4-8-19)20-15-18(9-10-21(20)24-17)11-14-25-12-5-6-13-25/h2-4,7-10,15,24H,5-6,11-14,16H2,1H3
BCVOXWRPNDJBMQ-UHFFFAOYSA-N
CC1=C(C(=O)OCC2=CC=CC=C2)C2=CC(CCN3CCCC3)=CC=C2N1
C23H26N2O2
CC1=C(C2=C(N1)C=CC(=C2)CCN3CCCC3)C(=O)OCC4=CC=CC=C4
benzyl 2-methyl-5-(2-pyrrolidin-1-ylethyl)-1H-indole-3-carboxylate
benzyl 2-methyl-5-[2-(pyrrolidin-1-yl)ethyl]-1H-indole-3-carboxylate
{"alternativeParents":["CHEMONTID:0001097","CHEMONTID:0002497","CHEMONTID:0000186","CHEMONTID:0002554","CHEMONTID:0003899","CHEMONTID:0002257","CHEMONTID:0003449","CHEMONTID:0003890","CHEMONTID:0004144","CHEMONTID:0000347","CHEMONTID:0001238","CHEMONTID:0002239","CHEMONTID:0004139","CHEMONTID:0004150","CHEMONTID:000394...
{"ep":1,"us":3,"wo":1}
null
InChI=1S/C26H29FN8O2S/c27-16-8-26(3-1-7-35(26)10-16)15-37-23-32-21(31-22(33-23)36-14-24(11-29)5-6-24)34-12-25(13-34)4-2-18-19(25)17(9-28)20(30)38-18/h16H,1-8,10,12-15,30H2/t16-,26+/m1/s1
BCVWXEKXDSKHGY-DXPJPUQTSA-N
C1C[C@]2(C[C@H](CN2C1)F)COC3=NC(=NC(=N3)OCC4(CC4)C#N)N5CC6(C5)CCC7=C6C(=C(S7)N)C#N
C26H29FN8O2S
C1CC2(CC(CN2C1)F)COC3=NC(=NC(=N3)OCC4(CC4)C#N)N5CC6(C5)CCC7=C6C(=C(S7)N)C#N
2-amino-1'-[4-[(1-cyanocyclopropyl)methoxy]-6-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1,3,5-triazin-2-yl]spiro[5,6-dihydrocyclopenta[b]thiophene-4,3'-azetidine]-3-carbonitrile
1-(4-{[(2R,7aS)-2-fluoro-hexahydro-1H-pyrrolizin-7a-yl]methoxy}-6-[(1-cyanocyclopropyl)methoxy]-1,3,5-triazin-2-yl)-2'-amino-5',6'-dihydrospiro[azetidine-3,4'-cyclopenta[b]thiophene]-3'-carbonitrile
null
null
null
InChI=1S/C24H27BF2N4/c1-23(2,3)19-13-11-16(28-19)21-18-12-14-20(24(4,5)6)30(18)25(26,27)31-17-10-8-7-9-15(17)29-22(21)31/h7-14,28H,1-6H3
BCWDSIHQJFSJHU-UHFFFAOYSA-N
CC(C)(C)C1=CC=C(N1)C1=C2C=CC(=[N]2[B+3]([F-])([F-])[N-]2C3=CC=CC=C3N=C12)C(C)(C)C
C24H27BF2N4
null
null
null
null
null
null
InChI=1S/C16H10ClF5N6O5S2/c1-2-34(30,31)12-11(24-13-23-9(17)5-6-26(12)13)28-14(29)27-7-8(3-4-10(27)25-28)35(32,33)16(21,22)15(18,19)20/h3-7H,2H2,1H3
BCWFJBAXDCULOC-UHFFFAOYSA-N
CC[S](=O)(=O)C1=C(N=C2N=C(Cl)C=CN12)N1N=C2C=CC(=CN2C1=O)[S](=O)(=O)C(F)(F)C(F)(F)F
C16H10ClF5N6O5S2
null
null
2-[7-chloro-3-(ethanesulfonyl)imidazo[1,2-a]pyrimidin-2-yl]-6-(1,1,2,2,2-pentafluoroethanesulfonyl)-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one
null
null
null
InChI=1S/C20H18INO2/c1-22(2)20(23)17-12-11-14(15-7-3-4-8-16(15)17)13-24-19-10-6-5-9-18(19)21/h3-12H,13H2,1-2H3
BCWIBAFMKRLTLV-UHFFFAOYSA-N
CN(C)C(=O)C1=CC=C(COC2=C(I)C=CC=C2)C2=C1C=CC=C2
C20H18INO2
CN(C)C(=O)C1=CC=C(COC2=C(I)C=CC=C2)C2=C1C=CC=C2
null
4-[(2-iodophenoxy)methyl]-N,N-dimethylnaphthalene-1-carboxamide
null
null
null
InChI=1S/C24H22BrF5N6O2S/c1-5-12-9-18(14(22(26)27)10-13(12)20-19(25)21(24(28,29)30)31-34(20)2)39-11-15-16(7-6-8-17(15)38-4)36-23(37)35(3)32-33-36/h6-10,22H,5,11H2,1-4H3
BCWJHTDINMDHES-UHFFFAOYSA-N
CCC1=C(C=C(C(F)F)C(SCC2=C(C=CC=C2OC)N2N=NN(C)C2=O)=C1)C1=C(Br)C(=NN1C)C(F)(F)F
C24H22BrF5N6O2S
null
null
1-{2-[({4-[4-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]-2-(difluoromethyl)-5-ethylphenyl}sulfanyl)methyl]-3-methoxyphenyl}-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C21H17ClFN3O2/c22-19-7-16(11-26-21(19)23)18(10-25)17(8-20(27)28-12-14-1-2-14)15-5-3-13(9-24)4-6-15/h3-7,11,14,17-18H,1-2,8,12H2/t17-,18-/m1/s1
BCWJRCJAYMMFBN-YTXKPMTASA-N
FC1=NC=C(C=C1Cl)[C@@H](C#N)[C@H](CC(=O)OCC1CC1)C1=CC=C(C=C1)C#N
C21H17ClFN3O2
null
null
cyclopropylmethyl (3S,4S)-4-(5-chloro-6-fluoropyridin-3-yl)-4-cyano-3-(4-cyanophenyl)butanoate
null
null
null
InChI=1S/C17H16N2O6S/c1-11(20)9-16(21)18-13-7-5-12(6-8-13)17(22)19-14-3-2-4-15(10-14)26(23,24)25/h2-8,10H,9H2,1H3,(H,18,21)(H,19,22)(H,23,24,25)
BCWKEJKKLKFUJC-UHFFFAOYSA-N
CC(=O)CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)[S](O)(=O)=O
C17H16N2O6S
CC(=O)CC(=O)NC1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)S(O)(=O)=O
null
3-[4-(3-oxobutanamido)benzamido]benzene-1-sulfonic acid
null
null
null
InChI=1S/C41H46F2N8O4/c1-3-41(52)47-33-23-34(38(53-2)24-36(33)50-14-11-30(12-15-50)49-18-16-48(17-19-49)29-8-9-29)46-39-25-40(45-26-44-39)51-35(13-20-54-51)27-5-4-6-31(21-27)55-37-22-28(42)7-10-32(37)43/h3-7,10,21-26,29-30,35H,1,8-9,11-20H2,2H3,(H,47,52)(H,44,45,46)/t35-/m1/s1
BCWKVRVGKSWULX-PGUFJCEWSA-N
COC1=C(C=C(C(=C1)N2CCC(CC2)N3CCN(CC3)C4CC4)NC(=O)C=C)NC5=CC(=NC=N5)N6[C@H](CCO6)C7=CC(=CC=C7)OC8=C(C=CC(=C8)F)F
C41H46F2N8O4
COC1=C(C=C(C(=C1)N2CCC(CC2)N3CCN(CC3)C4CC4)NC(=O)C=C)NC5=CC(=NC=N5)N6C(CCO6)C7=CC(=CC=C7)OC8=C(C=CC(=C8)F)F
N-[2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-[[6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl]amino]-4-methoxyphenyl]prop-2-enamide
N-{2-[4-(4-cyclopropylpiperazin-1-yl)piperidin-1-yl]-5-({6-[(3R)-3-[3-(2,5-difluorophenoxy)phenyl]-1,2-oxazolidin-2-yl]pyrimidin-4-yl}amino)-4-methoxyphenyl}prop-2-enamide
null
null
null
InChI=1S/C21H23BrO3/c1-10-7-11(2)15(13(22)8-10)17-19(23)16-14-5-6-21(25-14,9-12-3-4-12)18(16)20(17)24/h7-8,12,14,16,18,24H,3-6,9H2,1-2H3
BCWPADNBOVMUBW-UHFFFAOYSA-N
CC1=CC(Br)=C(C2=C(O)C3C(C4CCC3(CC3CC3)O4)C2=O)C(C)=C1
C21H23BrO3
null
null
4-(2-bromo-4,6-dimethylphenyl)-7-(cyclopropylmethyl)-5-hydroxy-10-oxatricyclo[5.2.1.0²,⁶]dec-4-en-3-one
null
null
null
InChI=1S/C17H15F3IN3OS/c18-17(19,20)9-26-15-7-11(3-4-13(15)21)16(25)24-23-14-5-6-22-8-12(14)10-1-2-10/h3-8,10H,1-2,9H2,(H,22,23)(H,24,25)
BCWUBAMTYXKUKB-UHFFFAOYSA-N
FC(F)(F)CSC1=C(I)C=CC(=C1)C(=O)NNC1=CC=NC=C1C1CC1
C17H15F3IN3OS
null
null
N'-(3-cyclopropylpyridin-4-yl)-4-iodo-3-[(2,2,2-trifluoroethyl)sulfanyl]benzohydrazide
null
null
null
InChI=1S/C25H24F3N5O2S/c1-13(2)16-7-6-8-19(33-25(34)32(5)30-31-33)18(16)12-35-20-10-9-15(11-17(20)23(26)27)22-21(14(3)4)29-24(28)36-22/h6-11,14,23H,1,12H2,2-5H3
BCWUXCLZOQOLJT-UHFFFAOYSA-N
CC(C)C1=C(SC(F)=N1)C1=CC(C(F)F)=C(OCC2=C(C=CC=C2C(C)=C)N2N=NN(C)C2=O)C=C1
C25H24F3N5O2S
null
null
1-(2-{[2-(difluoromethyl)-4-[2-fluoro-4-(propan-2-yl)-1,3-thiazol-5-yl]phenoxy]methyl}-3-(prop-1-en-2-yl)phenyl)-4-methyl-4,5-dihydro-1H-1,2,3,4-tetrazol-5-one
null
null
null
InChI=1S/C22H20Cl3F2N5Si/c1-33(2,3)9-8-15-4-6-18(20(25)10-15)21(22(26,27)32-14-28-13-30-32)31-29-12-16-11-17(23)5-7-19(16)24/h4-7,10-11,13-14,29H,12H2,1-3H3
BCWWEYBBTPJDDP-UHFFFAOYSA-N
C[Si](C)(C)C#CC1=CC(Cl)=C(C=C1)C(=NNCC1=C(Cl)C=CC(Cl)=C1)C(F)(F)N1C=NC=N1
C22H20Cl3F2N5Si
null
null
1-(2-{2-chloro-4-[2-(trimethylsilyl)ethynyl]phenyl}-2-{2-[(2,5-dichlorophenyl)methyl]hydrazin-1-ylidene}-1,1-difluoroethyl)-1H-1,2,4-triazole
null
null
null