UCSF

Shoichet Laboratory

Non Aggregators


These compounds are known NOT to form aggregates:

NameSmile stringReference
Pnu0030510O=c1n(sc2ccccc12)c3ccccc3Seidler et. al., 2003
Pnu0026311aCCOc1ccc2nc3cc(N)ccc3c(N)c2c1Seidler et. al., 2003
Pnu0019542eCN1CCc2cccc3c2C1Cc4ccc(O)c(O)c43Seidler et. al., 2003
Pd98059COc1cccc(c1N)c2cc(=O)c3ccccc3o2Seidler et. al., 2003
Ha-1077O=S(=O)(N1CCCNCC1)c2cccc3cnccc23Seidler et. al., 2003
GuanabenzNC(=[NH2+])NN=Cc1c(Cl)cccc1ClSeidler et. al., 2003
Ans[O-]S(=O)(=O)c1cccc2cccc(Nc3ccccc3)c12Seidler et. al., 2003
TripelennamineCN(C)CCN(Cc1ccccc1)c2ccccn2Seidler et. al., 2003
TrimethoprimCOc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCSeidler et. al., 2003
TriamtereneNc1nc(N)c2nc(c(N)nc2n1)c3ccccc3Seidler et. al., 2003
TorasemideCC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2Seidler et. al., 2003
ThalidomideO=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13Seidler et. al., 2003
Tetraethylene_pentamineNCCNCCNCCNCCNSeidler et. al., 2003
TacrineNc1c2CCCCc2nc3ccccc13Seidler et. al., 2003
SulfinpyrazoneO=C1C(CCS(=O)c2ccccc2)C(=O)N(N1c3ccccc3)c4ccccc4Seidler et. al., 2003
SulfadiazineNc1ccc(cc1)S(=O)(=O)Nc2ncccn2Seidler et. al., 2003
RiluzoleNc1nc2ccc(OC(F)(F)F)cc2s1Seidler et. al., 2003
RiboflavinCc1cc2nc3c(=O)[nH]c(=O)nc3n(C(O)CC(O)C(O)CO)c2cc1CSeidler et. al., 2003
Propantheline_bromide[Br-].CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C( )CSeidler et. al., 2003
PrimidoneCCC1(C(=O)NCNC1=O)c2ccccc2Seidler et. al., 2003
PrazocinCOc1cc2nc(nc(N)c2cc1OC)N3CCN(CC3)C(=O)c4ccco4Seidler et. al., 2003
PhenazopyridineNc1ccc(N=Nc2ccccc2)c(N)n1Seidler et. al., 2003
OndansetronCc1nccn1CC2CCc3c(C2=O)c4ccccc4n3CSeidler et. al., 2003
OmeprazoleCOc1ccc2[nH]c(nc2c1)S(=O)Cc3ncc(C)c(OC)c3CSeidler et. al., 2003
NitrofurantoinO.[O-][N+](=C)c1ccc(C=NN2CC(=O)NC2=O)o1Seidler et. al., 2003
MebendazoleCOC(=O)Nc1nc2cc(ccc2[nH]1)C(=O)c3ccccc3Seidler et. al., 2003
LidocaineCCN(CC)CC(=O)Nc1c(C)cccc1CSeidler et. al., 2003
LeflunomideCc1oncc1C(=O)Nc2ccc(cc2)C(F)(F)FSeidler et. al., 2003
LansoprazoleCc1c(CS(=O)c2nc3ccccc3[nH]2)nccc1OCC(F)(F)FSeidler et. al., 2003
LamotrigineNc1nnc(c(N)n1)c2cccc(Cl)c2ClSeidler et. al., 2003
Imidazolec1c[nH]cn1Seidler et. al., 2003
GuaifenesinCOc1ccccc1OCC(O)COSeidler et. al., 2003
FurosemideNS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1ClSeidler et. al., 2003
FlutamideCC(C)C(=O)Nc1ccc([N+](=O)[O-])c(c1)C(F)(F)FSeidler et. al., 2003
FluconazoleOC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3FSeidler et. al., 2003
EtodolacCCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12Seidler et. al., 2003
DiphenhydramineCN(C)CCOC(c1ccccc1)c2ccccc2Seidler et. al., 2003
CinoxacinCCn1nc(C(=O)O)c(=O)c2cc3OCOc3cc12Seidler et. al., 2003
ChlorthalidoneNS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc32Seidler et. al., 2003
ChlorambucilOC(=O)CCCc1ccc(cc1)N(CCCl)CCClSeidler et. al., 2003
CarisoprodolCCCC(C)(COC(=O)N)COC(=O)NC(C)CSeidler et. al., 2003
CarbamazepineNC(=O)N1c2ccccc2C=Cc3ccccc13Seidler et. al., 2003
Azelaic_acidOC(=O)CCCCCCCC(=O)OSeidler et. al., 2003
AmrinoneNc1cc(c[nH]c1=O)c2ccncc2Seidler et. al., 2003
5-aminosalicylic_acidNc1ccc(O)c(c1)C(=O)OSeidler et. al., 2003
4-aminophenyl_sulfoneNc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2Seidler et. al., 2003
Sb203580CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4Seidler et. al., 2003
IndomethacinCOc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)O)c2c1Seidler et. al., 2003
GemfibrozilCc1ccc(C)c(OCCCC(C)(C)CC(=O)O)c1Seidler et. al., 2003
DiflunisalOC(=O)c1cc(ccc1O)c2cc(F)cc(F)c2Seidler et. al., 2003
ProtriptylineCNCCCC1c2ccccc2C=Cc3ccccc13Seidler et. al., 2003
Pnu0099279eCc1ccc(cc1)c2cc3c(nc(nc3n2CCN4CCNCC4)N5CCCC5)N6CCC 6Seidler et. al., 2003
Pnu0081440eCOc1c(CCCCN2CCN(CC2)c3ncccn3)ccc4ccccc14Seidler et. al., 2003
Pnu0057285bFc1ccc(OCCCN2CCCC(C2)c3ccc(F)cc3)cc1Seidler et. al., 2003
Pnu0007216CN(C)CCCN1c2ccccc2Sc3ccc(cc13)C(F)(F)FSeidler et. al., 2003
KetoconazoleCC(=O)N1CCN(CC1)c2ccc(OCC3COC(Cn4ccnc4)(O3)c5ccc(C )cc5Cl)cc2Seidler et. al., 2003
Pnu0038178a[O-][N+](=O)c1ccc(cc1)C(=O)CCN2CCOCC2Seidler et. al., 2003
Rp1OC(=O)c1sccc1S(=O)(=O)Nc2ccccc2Seidler et. al., 2003
Rp2OS(=O)(=O)CCCSc1nc2ccccc2s1Seidler et. al., 2003
Rp3OC(=O)CCSc1nc2ccccc2s1Seidler et. al., 2003
Sc68376Cc1nc(c(o1)c2ccncc2)c3ccccc3Seidler et. al., 2003
WortmanninCOCC1OC(=O)c2coc3C(=O)C4=C(C(C[C@]5(C)[C@@H]4CCC5= )OC(=O)C)C1(C)c23Seidler et. al., 2003
Y27632CC(N)C1CCC(CC1)C(=O)Nc2ccncc2Seidler et. al., 2003

Download table as txt-file