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89 SMILES Strings for Bile salt export pump

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
BDBM11023 [H][C@]12N(C)CC[C@@]1(C)c1cc(OC(=O)NC)ccc1N2C |r|
BDBM11638 CCN1CCCC1CNC(=O)c1cc(ccc1OC)S(N)(=O)=O
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|
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
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|
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
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
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
BDBM50172756 CN(CC#C)Cc1ccccc1
BDBM50206509 CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
BDBM50241361 Cn1cc[nH]c1=S
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
BDBM50375575 C[C@H](CCC(=O)NCCS(O)(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=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|
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|
BDBM50391001 C[C@H](CCC(=O)NCCS(O)(=O)=O)C1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OS(O)(=O)=O |r|
BDBM50420205 Cc1c(C)c2OC(C)(COc3ccc(Cc4sc(=O)[nH]c4O)cc3)CCc2c(C)c1OS(O)(=O)=O
BDBM50440033 OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O
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
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
BDBM18050 CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|