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116 SMILES Strings for Bile salt export pump (BSEP)

Compound NameSMILES String
BDBM8610 [H][C@]1(COc2ccc(cc2)N2CCN(CC2)C(C)=O)CO[C@@](Cn2ccnc2)(O1)c1ccc(Cl)cc1Cl |r|
BDBM8960 COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
BDBM8961 Nc1c2CCCCc2nc2ccccc12
BDBM8903 [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C |r,t:20|
BDBM11023 [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C |r|
BDBM11638 CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
BDBM18372 CC(C)c1nc(nc(-c2ccc(F)cc2)c1\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)N(C)S(C)(=O)=O |r|
BDBM18375 [H][C@]12[C@H](C[C@@H](C)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)C(C)(C)CC |r,c:6,9|
BDBM18376 COCc1c(nc(C(C)C)c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c1-c1ccc(F)cc1)C(C)C |r|
BDBM18207 [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C |c:28,t:24|
BDBM20688 [H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC |r,c:6,9|
BDBM20607 CC\C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
BDBM22041 CCCN(CCC)C(=O)Cc1c(nc2ccc(Cl)cn12)-c1ccc(Cl)cc1
BDBM25749 CC(C)NCC(O)COc1ccc(NC(C)=O)cc1
BDBM25392 CC(C)NCC(O)c1ccc(O)c(O)c1
BDBM25761 CC(C)NCC(O)COc1cccc2ccccc12
BDBM26197 CC(=O)Nc1ccc(O)cc1
BDBM26263 CCOC(=O)c1ncn-2c1CN(C)C(=O)c1cc(F)ccc-21
BDBM25902 NS(=O)(=O)c1cc(C(O)=O)c(NCc2ccco2)cc1Cl
BDBM26193 OC(=O)c1ccccc1O
BDBM28701 CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(O)=O
BDBM29136 CC(C)NNC(=O)c1ccncc1
BDBM39346 CC(C)(S)[C@@H](N)C(O)=O
BDBM39347 CCC(=O)O[C@@]1([C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C)C(=O)CCl |c:17,t:13|
BDBM48449 C[C@](N)(Cc1ccc(O)c(O)c1)C(O)=O
BDBM55121 NCCc1ccc(O)c(O)c1
BDBM57045 [O-][N+](=O)c1ccc(\C=N\N2CC(=O)NC2=O)o1
BDBM58924 [#6]-[#6@@H]-1-[#6@H](-[#8])-[#6]-[#6][C@@]2([#6])[#6@H]-1-[#6]-[#6][C@@]1([#6])[#6@H]2-[#6@H](-[#8])-[#6]-[#6@H]2\[#6](-[#6@H](-[#6][C@]12[#6])-[#8]-[#6](-[#6])=O)=[#6](/[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6](-[#8])=O
BDBM74574 O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1
BDBM81469 CN(C)CCN(Cc1cccs1)c1ccccn1
BDBM85509 Clc1ccccc1CN1CCc2sccc2C1
BDBM86704 CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12 |r|
BDBM86705 O[C@@H]1C[C@H](OC(=O)C1)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1 |r|
BDBM86706 CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |c:13,t:11|
BDBM86707 O[C@H](C[C@H](O)\C=C\c1c(nc2ccccc2c1-c1ccc(F)cc1)C1CC1)CC(O)=O |r|
BDBM94597 [#6]-[#7]-1-[#6]-[#6]\[#6](-[#6]-[#6]-1)=[#6]-1/c2ccsc2-[#6](=O)-[#6]-c2ccccc-12
BDBM50000541 CC(N(O)C(N)=O)c1cc2ccccc2s1
BDBM50003616 CCCC(CCC)C(O)=O
BDBM50003659 NC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
BDBM50001839 CC(=O)O[C@@H]1C2=C(C)[C@H](C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@@]4(CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)OC(C)=O)C2(C)C)OC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1 |r,wU:4.3,28.30,26.26,10.10,22.23,30.33,wD:23.37,8.45,44.49,46.51,12.12,c:5,(23.85,-5.1,;25.19,-4.32,;25.18,-2.78,;26.52,-5.08,;26.53,-6.61,;23.91,-8.14,;22.57,-8.89,;21.25,-8.11,;22.55,-10.43,;23.89,-11.22,;25.21,-10.45,;25.2,-11.99,;26.54,-11.23,;26.53,-12.77,;25.19,-13.53,;23.87,-12.75,;25.19,-15.05,;23.85,-15.82,;23.84,-17.36,;25.17,-18.14,;26.51,-17.37,;26.52,-15.82,;27.88,-10.47,;29.2,-11.23,;29.96,-12.57,;31.31,-11.81,;30.55,-10.47,;30.55,-8.91,;29.2,-8.13,;30.52,-7.35,;27.88,-8.91,;26.78,-10,;27.87,-7.37,;29.19,-6.59,;28.1,-12.3,;28.1,-13.84,;29.43,-14.62,;26.76,-14.61,;25.23,-8.91,;25.98,-7.57,;26.76,-8.91,;21.21,-11.18,;19.89,-10.4,;19.91,-8.87,;18.55,-11.16,;18.54,-12.7,;17.22,-10.38,;17.24,-8.84,;15.92,-8.06,;14.57,-8.82,;15.93,-6.52,;17.27,-5.78,;17.28,-4.24,;15.95,-3.46,;14.61,-4.23,;14.6,-5.76,;15.89,-11.14,;14.57,-10.36,;13.23,-11.11,;13.21,-12.65,;14.56,-13.43,;15.89,-12.67,)|
BDBM50001859 O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1
BDBM50001884 CN1CCN(CC1)C1=Nc2cc(Cl)ccc2Nc2ccccc12 |t:8|
BDBM50001888 CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
BDBM50005548 CN1CC(c2ccccc2)c2cccc(N)c2C1
BDBM50009859 CC(C)Cc1ccc(cc1)C(C)C(O)=O
BDBM50012957 COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
BDBM50011032 CC(C)c1c(C(=O)Nc2ccccc2)c(c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@@H](O)CC(=O)O1)-c1ccccc1
BDBM50012278 CC[C@]1(O)C[C@@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:48|
BDBM50017712 CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c1cc(OC)c(OC)c(OC)c1 |r|
BDBM50015950 ClCCNC(=O)N(CCCl)N=O
BDBM50022788 Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1ccccc1Cl |r|
BDBM50022815 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C |r|
BDBM50021959 OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O |r|
BDBM50027886 CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
BDBM50029764 Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1
BDBM50054601 Cc1oncc1C(=O)Nc1ccc(cc1)C(F)(F)F
BDBM50061101 COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(cc2)C(C)(C)C)nc(nc1OCCO)-c1ncccn1
BDBM50069447 CCc1nn(CCCN2CCN(CC2)c2cccc(Cl)c2)c(=O)n1CCOc1ccccc1
BDBM50070942 Oc1cc(O)c2C[C@@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@H](Oc2c1)c1cc(O)c(O)c(O)c1 |r|
BDBM50085045 Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1O
BDBM50097100 OC(=O)c1cc(nc2ccccc12)-c1ccccc1
BDBM50108877 Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O
BDBM50131270 CC(C)C(=O)Nc1ccc(c(c1)C(F)(F)F)[N+]([O-])=O
BDBM50139181 CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12 |r,c:14,t:12|
BDBM50172756 CN(CC#C)Cc1ccccc1
BDBM50206509 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
BDBM50241361 Cn1cc[nH]c1=S
BDBM50339127 CC[C@@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(CC)C(=O)[C@@H](C)N(C)C1=O)C(C)C |r|
BDBM50338982 COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC |r|
BDBM50336507 NNC(=O)c1ccncc1
BDBM50344965 CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
BDBM50350464 CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O |r|
BDBM50350476 Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(Cl)cccc1Cl |r,wU:15.21,wD:10.17,9.9,(11.49,-12.78,;10.14,-12.05,;8.75,-12.71,;7.65,-11.59,;8.43,-10.25,;9.94,-10.53,;11.05,-9.46,;10.68,-7.96,;12.52,-9.89,;13.63,-8.83,;15.18,-8.87,;16.63,-9.38,;17.56,-8.15,;18.74,-7.15,;18.67,-9.2,;16.69,-6.88,;15.22,-7.32,;13.68,-7.3,;12.61,-6.19,;17.19,-5.43,;16.19,-4.27,;18.7,-5.15,;7.78,-8.84,;8.55,-7.5,;10.1,-7.49,;7.77,-6.17,;6.22,-6.18,;5.47,-7.52,;6.25,-8.85,;5.48,-10.2,)|
BDBM50373919 Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O
BDBM50371235 CC(C)(Oc1ccc(cc1)C1CC1(Cl)Cl)C(O)=O
BDBM50366826 C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c2n1cc(C(O)=O)c3=O |r|
BDBM50367488 OC[C@H]1O[C@H]([C@@H](F)[C@@H]1O)n1cc(I)c(=O)[nH]c1=O |r|
BDBM50378783 CC(C)\N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc2cc1Nc1ccc(Cl)cc1
BDBM50370232 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:33,t:3,35|
BDBM50370590 Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O)-c1c(F)cccc1Cl |wU:15.21,wD:10.17,9.9,(-.49,-4.27,;-1.87,-3.57,;-3.24,-4.27,;-4.33,-3.18,;-3.63,-1.81,;-2.11,-2.05,;-1.02,-.96,;-1.42,.53,;.47,-1.36,;1.56,-.27,;3.1,-.27,;4.56,-.74,;5.47,.5,;6.81,1.26,;6.81,-.25,;4.56,1.75,;3.1,1.27,;1.56,1.27,;.47,2.36,;5.04,3.21,;4.01,4.36,;6.54,3.53,;-4.33,-.44,;-5.87,-.35,;-6.7,-1.65,;-6.56,1.02,;-5.73,2.31,;-4.19,2.23,;-3.49,.86,;-1.95,.78,)|
BDBM50391000 CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)cc(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:23,t:3,25|
BDBM50395272 C[C@@H]1CNc2c(sc3ccc4nc(ccc4c23)-c2ccc(C)nc2)C(=O)N1 |r|
BDBM50420224 C[C@H](CCC(=O)NCCS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
BDBM50420225 CC(C)C1NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(OC1=O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
BDBM50444583 CC1(C)OC(=O)N([C@H]1c1ccccc1)[C@H]1CC[C@@H](CC1)c1cnc(N)c(c1)-c1ncccn1 |r,wU:17.22,7.8,wD:14.15,(49.17,-3.5,;50.51,-4.26,;49.19,-5.04,;51.4,-3,;52.87,-3.46,;54.11,-2.55,;52.89,-5,;51.43,-5.5,;50.7,-6.85,;49.16,-6.89,;48.43,-8.25,;49.24,-9.56,;50.79,-9.51,;51.51,-8.15,;54.14,-5.9,;54.14,-7.45,;55.47,-8.22,;56.81,-7.45,;56.8,-5.9,;55.47,-5.13,;58.14,-8.21,;59.46,-7.44,;60.8,-8.2,;60.8,-9.75,;62.14,-10.52,;59.47,-10.52,;58.14,-9.76,;59.47,-12.05,;58.14,-12.83,;58.14,-14.36,;59.47,-15.13,;60.81,-14.35,;60.8,-12.82,)|
BDBM50440033 OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O
BDBM50030493 [H][C@@]1([C@@H](C)CN2CCN(CCOC)CC2)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](NC1=O)C(C)C |r|
BDBM172715 CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(C(C)C)N(CC)C(=O)C(C)N(C)C1=O)C(C)C
BDBM172717 CC(C)[C@@H]1NC(=O)[C@H](CCC(C)=O)[C@H](O)[C@@H](C)[C@@H](O)\C=C\C=C\C[C@H](OC(=O)C2CCCN(N2)C(=O)[C@H](Cc2cc(O)cc(F)c2)NC1=O)C(\C)=C\C=C\C(=O)N1CCCCO1 |r,t:19,21|
BDBM172718 CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
BDBM50088388 CC(C(O)=O)c1ccc2oc(nc2c1)-c1ccc(Cl)cc1
BDBM50088430 NC(=O)OCC(COC(N)=O)c1ccccc1
BDBM50088429 COc1cc(C)c(\C=C\C(\C)=C\C=C\C(\C)=C\C(O)=O)c(C)c1C
BDBM50088433 NNc1nnc(NN)c2ccccc12
BDBM50030474 CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
BDBM50088494 Cc1c(C)c2OC(C)(COc3ccc(CC4SC(=O)NC4=O)cc3)CCc2c(C)c1O
BDBM225230 CS(=O)(=O)c1ccc(cc1)-c1cnc(NCc2ccco2)n2cnnc12
BDBM50101817 COC(=O)C1=C(C)NC(C)=C(C1c1ccccc1[N+]([O-])=O)C(=O)OC |c:4,9|
BDBM31688 CCCCCCCCCCCCOS(O)(=O)=O.CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
BDBM50103504 C[S+]([O-])c1ccc(\C=C2\C(C)=C(CC(O)=O)c3cc(F)ccc23)cc1 |t:10|
BDBM50103505 Cc1ncc(CO)c(CO)c1O
BDBM50103506 CNC(NCCSCc1ccc(CN(C)C)o1)=C[N+]([O-])=O
BDBM50103507 COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1
BDBM50103508 OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12
BDBM50103512 Cc1ccc(cc1)S(=O)(=O)NC(=O)NN1CC2CCCC2C1
BDBM50103513 CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)O[C@@H](C)[C@]1(O)C=O
BDBM50103514 NC(=N)Nc1nc(CSCCC(=N)NS(N)(=O)=O)cs1
BDBM50103516 N[C@@H]1CONC1=O |r|
BDBM50103517 CC(N\C(Nc1ccncc1)=N/C#N)C(C)(C)C
BDBM50103518 Nc1nc(O)c2ncn(COCCO)c2n1
BDBM50103519 OC(=O)Cc1csc(n1)-c1ccc(Cl)cc1
BDBM50103520 C[N+](C)(C)CC([O-])=O
BDBM50103521 CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
BDBM50180850 COc1cc(cc2nnn(C)c12)[C@@H](CC(O)=O)c1ccc(C)c(CN2C[C@@H](C)Oc3ccccc3S2(=O)=O)c1 |r|
BDBM50172068 COCCOCc1cccc(c1)-c1ccc2c3c4NC[C@@H](C)NC(=O)c4sc3ccc2n1 |r|
BDBM18050 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|