diff options
Diffstat (limited to 'src/bbp2.smi')
| -rw-r--r-- | src/bbp2.smi | 415 |
1 files changed, 415 insertions, 0 deletions
diff --git a/src/bbp2.smi b/src/bbp2.smi new file mode 100644 index 0000000..6cb0c19 --- /dev/null +++ b/src/bbp2.smi @@ -0,0 +1,415 @@ +c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O 1 35 n 1 +NCCc1cn2c(n1)cccc2 2 1-47 n 1 +CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O 3 1-48 p 1 +c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1 4 9-OH-risperidone p 1 +c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2 5 Alprazolam p 1 +C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C 6 Amitriptyline p 1 +c12c(ncnc1O)[nH]nc2 7 Allopurinol p 1 +n1(c2ccccc2)n(c(C)cc1=O)C 8 Antipyrine p 1 +c1(c(cccc1)OC(C)=O)C(O)=O 9 Aspirin p 1 +N(C(NCCCl)=O)(CCCl)N=O 10 BCNU p 1 +c12c(n(c(=O)n(c1=O)C)C)ncn2C 11 Caffeine p 1 +N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O 12 Carbamazepine p 1 +c1(N(CCCl)CCCl)ccc(CCCC(O)=O)cc1 13 Chlorambucil n 1 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C 14 Chlorpromazine p 1 +c1(c([nH]cn1)C)CSCCN\C(=[NH]\C#N)NC 15 Cimetidine n 1 +c1(NC=2NCCN2)c(cccc1Cl)Cl 16 Clonidine p 1 +c12[C@]34[C@@H]5[C@H]([N@@](C)CC4)Cc2ccc(c1O[C@H]3[C@@H](O)C=C5)OC 17 Codeine p 1 +N1(c2c(CCc3c1cccc3)cccc2)CCCNC 18 Desipramine p 1 +n1(c2c(c(ncn2)O)nc1)[C@@H]1O[C@H](CO)CC1 19 Didanosine n 1 +n1(c2c(cc(Cl)cc2)[nH]c1=O)C1CCN(CCCn2c3c(cccc3)[nH]c2=O)CC1 20 Domperidone p 1 +N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCCO)CC1 21 Hydroxyzine p 1 +c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1 22 Ibuprofen p 1 +c1c(c(ncc1)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)OC 23 Icotidine n 1 +N1(c2c(CCc3c1cccc3)cccc2)CCCN(C)C 24 Imipramine p 1 +c12c(c(CC(O)=O)c(n1C(c1ccc(Cl)cc1)=O)C)cc(OC)cc2 25 Indometacin n 1 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(C)C)C)=O)c(ccc2)Cl 26 L-663581 p 1 +CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc(C)nc3)c[nH]2)o1 27 Lupitidine n 1 +N(c1ccccn1)(Cc1ccc(OC)cc1)CCN(C)C 28 Mepyramine p 1 +N12[C@H](c3c(cccc3)Cc3c1cccc3)C[N@](C)CC2 29 Mianserin p 1 +c12c(C(c3c(cccc3)F)=NCc3n1c(nc3)C)cc(Cl)cc2 30 Midazolam p 1 +N12[C@H](c3c(cccc3)Cc3c1nccc3)C[N@](C)CC2 31 Mirtazapine p 1 +N1(c2c(NC(c3c1nccc3)=O)c(ccn2)C)C1CC1 32 Nevirapine p 1 +C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F 33 Org12962 p 1 +c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1 34 Org30526 p 1 +c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O 35 Org32104 p 1 +c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2 36 Org34167 p 1 +c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O 37 Org4428 p 1 +c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C 38 Org5222 p 1 +c12C(c3ccccc3)=N[C@H](O)C(Nc1ccc(c2)Cl)=O 39 Oxazepam p 1 +c1(oc([CH2+]SCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C 40 Ranitidine n 1 +c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c(CCCC3)nc2C)=O)CC1 41 Risperidone p 1 +C1(C(NC(=[O-])NC1=O)=O)([C@H](CCC)C)[CH-]C 42 Pentobarbital p 1 +c12[C@]3([C@H]([N@](C)CC3)N(c1ccc(c2)OC(Nc1ccccc1)=O)C)C 43 Phenserine p 1 +c12[C@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@](C)CC3)C 44 Physostigmine p 1 +N1(c2c(Sc3c1cccc3)cccc2)CCCN(C)C 45 Promazine p 1 +c1(c(cccc1)O)C(O)=O 46 Salicylicacid n 1 +c1c(c(ncc1Br)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)C 47 Temelastine n 1 +c12c(n(c(=O)n(c1=O)C)C)nc[nH]2 48 Theophylline p 1 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1[N@@](CCCC1)C 49 Thioridazine p 1 +C1[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)CC[C@@]2([C@@](C#C)(O)C1)C 50 Tibolone p 1 +c1(nc(NC(N)=[NH2])sc1)CSCCN\C(=[NH]\C#N)NC 51 Tiotidine p 1 +C(CCC)(CCC)C(=O)[O-] 52 Valproicacid p 1 +c1([C@](CCC[N@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC 53 Verapamil p 1 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2 54 Zolantidine p 1 +n12c3c(C(c4c(cccc4)F)=NCc1cnc2CO)cc(Cl)cc3 55 1-hydroxymidazolam p 2 +C(C)(Cl)(Cl)Cl 56 111-trichloroethane p 2 +C(CCl)(F)(F)F 57 111-trifluoro-2-chloroethane p 2 +CC(CCC)C 58 2-methylpentane p 2 +CC(CO)C 59 2-methylpropanol p 2 +CC(CC)(C)C 60 22-dimethylbutane p 2 +CC[C@H](CCC)C 61 3-methylhexane p 2 +CCC(CC)C 62 3-methylpentane p 2 +c12c(C(c3c(cccc3)F)=N[C@@H](c3n1c(nc3)C)O)cc(Cl)cc2 63 4-hydroxymidazolam p 2 +c1c(NC(C)=O)ccc(O)c1 64 Acetaminophen p 2 +n1(c2ccccc2)c(c(N(C)C)c(n1C)C)=O 65 Aminopyrine p 2 +C1(C(NC(=O)NC1=O)=O)(CCC(C)C)CC 66 Amobarbital p 2 +c1(ccc(CC(N)=O)cc1)OC[C@@H](CNC(C)C)O 67 Atenolol n 2 +c1ccccc1 68 Benzene p 2 +c12n(c3c(c(ccc3)Br)C(N3[C@H]1CCC3)=O)cnc2C(OC(C)(C)C)=O 69 Bretazenil p 2 +c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Br)cc1 70 Bromperidol p 2 +CCC(C)=O 71 Butanone p 2 +c12N(c3ccccc3)C(CC(N(c1ccc(c2)Cl)C)=O)=O 72 Clobazam p 2 +C1CCCCC1 73 Cyclohexane p 2 +C1CC1 74 Cyclopropane p 2 +N1(c2c(CCc3c1cccc3)cccc2)CCCN 75 Desmethyldesipramine p 2 +C=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1 76 Diazepam p 2 +C(Cl)Cl 77 Dichloromethane p 2 +CCOCC 78 Diethylether p 2 +C=COC=C 79 Divinylether p 2 +C([C@@H](F)Cl)(OC(F)F)(F)F 80 Enflurane p 2 +C(C)O 81 Ethanol p 2 +c1(ccccc1)CC 82 Ethylbenzene p 2 +n12c3c(C(=O)N(Cc1c(C(OCC)=O)nc2)C)cc(F)cc3 83 Flumazenil p 2 +c12C(c3c(cccc3)F)=[NH+]CC(N(c1ccc(c2)[N+](=O)[O-])C)=O 84 Flunitrazepam p 2 +c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(CCO)CC1 85 Fluphenazine p 2 +C(COC=C)(F)(F)F 86 Fluroxene p 2 +c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Cl)cc1 87 Haloperidol p 2 +C([C@@H](Cl)Br)(F)(F)F 88 Halothane p 2 +CCCCCCC 89 Heptane p 2 +CCCCCC 90 Hexane p 2 +C=1([C@]2(C(N(C(=O)NC2=O)C)=O)C)CCCCC1 91 Hexobarbital p 2 +c12ccccc2C[C@H]([C@H]1NC([C@H](Cc1ccccc1)C[C@@H](CN1[C@@H](C[N@](Cc2cccnc2)CC1)C(NC(C)(C)C)=O)O)=O)O 92 Indinavir p 2 +C([C@H](OC(F)F)Cl)(F)(F)F 93 Isoflurane p 2 +c12N(c3c(cccc3)Sc1ccc(c2)[S@@](C)=O)CC[C@H]1[N@@](CCCC1)C 94 Mesoridazine p 2 +C1([C@](C(NC(N1C)=[O-])=O)([C@@H](C#CCC)C)CC=C)=[O-] 95 Methohexital p 2 +C(C(Cl)Cl)(OC)(F)F 96 Methoxyflurane p 2 +C1(CCCC1)C 97 Methylcyclopentane p 2 +c12c3c(ccc1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]24CC[N@@]1C)O3)O)O 98 Morphine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC 99 Nor-1-chlorpromazine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN 100 Nor-2-chlorpromazine p 2 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1 101 Northioridazine p 2 +C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O 102 Org13011 p 2 +O=c1c2c([nH]c(=O)n1C)ncn2C 103 Paraxanthine p 2 +CCCCC 104 Pentane p 2 +N1(N(c2ccccc2)C(=O)C(C1=O)CCCC)c1ccccc1 105 Phenylbutazone p 2 +c1([C@@]2(c3ccccc3)NC(=[O-])NC2=O)cccc[c-]1 106 Phenytoin p 2 +CCCO 107 Propanol p 2 +CC(C)=O 108 Propanone p 2 +c12c(OC[C@@H](CNC(C)C)O)cccc1cccc2 109 Propranolol p 2 +c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC 110 Quinidine p 2 +c1c2c(sc1)C(N(Cc1n2cnc1C(=O)OC(C)(C)C)C)=O 111 RO19-4603 p 2 +C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O 112 SKF101468 p 2 +C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O 113 SKF89124 p 2 +N(C(=O)c1c(O)cccc1)CC(=O)O 114 Salicyluricacid p 2 +C[N@@]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(cc12)S(C)(=O)=O 115 Sulforidazine p 2 +C([C@@H](F)Br)C(F)(F)F 116 Teflurane p 2 +c12c(c([nH]c(n1C)=O)=O)n(C)cn2 117 Theobromine p 2 +C1(C(C(NC(N1)=S)=O)([C@@H](CCC)C)CC)=O 118 Thiopental P 2 +c1(ccccc1)C 119 Toluene p 2 +c12c(C(c3c(cccc3)Cl)=NCc3n1c(nn3)C)cc(Cl)cc2 120 Triazolam p 2 +c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(C)CC1 121 Trifluoperazine p 2 +C(=C\Cl)(\Cl)Cl 122 Trichloroethylene p 2 +C(Cl)(Cl)Cl 123 Trichloromethane p 2 +c1c(nccc1)CCNC 124 Y-G14 p 2 +c1c(nccc1)CCN(C)C 125 Y-G15 p 2 +n1c(scc1)CCN 126 Y-G16 p 2 +n1c(scc1c1ccccc1)CCN 127 Y-G19 n 2 +c1c(nc2n1cccc2)CCN 128 Y-G20 n 2 +n1([C@H]2C[C@H](N=[N+]=N)[C@H](O2)CO)c([nH]c(=O)c([cH+]1)C)=O 129 Zidovudine p 2 +c1c(cccc1C)C 130 m-Xylene p 2 +c1(c(cccc1)C)C 131 o-Xylene p 2 +c1(ccc(C)cc1)C 132 p-Xylene p 2 +CC(C)O 133 2-propanol p 3 +c12[C@@H]3[C@@H](c4c(cccc4)N(c1cccc2)C(N)=O)O3 134 Carbamazepineepoxide p 3 +c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2 135 SB-222200 P 3 +c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl 136 Tertbutylchlorambucil P 3 +C(=C)(Cl)(Cl)Cl 137 Trichloroethene p 3 +c1(ncccc1NC(C)C)N1CCN(C(c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)=O)CC1 138 Delavirdine n 4 +C(c1ccccc1)(c1ccccc1)OC1CCN(CCCC(c2ccc(C(C)(C)C)cc2)=O)CC1 139 Ebastine n 4 +N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O 140 Pirenzepine p 4 +c12c(Sc3c(N1C[C@@H](N(C)C)C)cccc3)cccc2 141 Promethazine P 4 +s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N 142 38508 p 4 +c1cc(c2nc(sc2)CCN)ccc1 143 22767 n 4 +c1cc(CCNC)ncc1 144 24228 p 4 +c1cc(CCN(C)C)ncc1 145 24593 p 4 +s1c(ncc1)CCN 146 24959 p 4 +c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1 147 25324 p 4 +c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C 148 7-K06 p 5 +c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F 149 7-K08 p 5 +c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3 150 7-K10 p 5 +c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br 151 12 n 6 +c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-] 152 14 p 6 +c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C 153 15 p 6 +n1c(csc1\[NH]=C(\N)N)c1ccccc1 154 16 p 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N 155 17 n 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O 156 18 n 6 +n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N 157 19 n 6 +s1cc(nc1\[NH]=C(\N)N)C 158 2 p 6 +c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-] 159 22 p 6 +[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-] 160 23 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C 161 24 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1 162 25 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCO 163 26 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1 164 27 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1 165 28 p 6 +C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2 166 30 p 6 +c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O 167 4 n 6 +CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C 168 38480 n 6 +c1(nccc(c1)c1nc([nH]n1)N)N(C)C 169 BBcpd10 n 6 +n1(c(c2nc[nH]c2n(c1=O)C)=O)C 170 9-C1 p 7 +c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1 171 9-C15 p 7 +c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC 172 9-C17 p 7 +c1(c(cc2n(ncc2c1)CCN)Cl)Cl 173 9-C7 p 7 +c12c(n([C@@H]3C[C@H](CO)C=C3)cn2)nc(N)nc1NC1CC1 174 Abacavir p 8 +c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OC[C@@H](CNC(C)C)O 175 Acebutolol p 8 +c12c(ncn1COCCO)c([nH]c(n2)N)=O 176 Aciclovir p 8 +c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2 177 Albendazole p 8 +C12(CC3CC(C1)CC(C2)C3)N 178 Amantadine p 8 +c1(ccccc1)C[C@H](C)N 179 Amfetamine p 8 +S(CCNCCCN)P(O)(O)=O 180 Amifostine n 8 +O([C@H]1[C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)NC([C@H](CCN)O)=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)N)CO 181 Amikacin p 8 +c1(c(cc(N)cc1)O)C(O)=O 182 Aminosalicylicacid n 8 +n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)c(nc(N)cc1)=O 183 Cytarabine p 8 +c1(c(nc[nH]1)C(N)=O)\N=N\N(C)C 184 Dacarbazine p 8 +c12c([C@H](C[C@@](C2)(C(C)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O 185 Daunorubicin n 8 +C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4[C@H]([C@@H]13)O)Cl)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O 186 Demeclocycline n 8 +Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1 187 Desmethylclobazam p 8 +C=1(c2c(NC(CN1)=O)ccc(c2)Cl)c1ccccc1 188 Desmethyldiazepam p 8 +N1(c2c(Sc3c1cccc3)cccc2)CCCNC 189 Desmonomethylpromazine p 8 +N1(C[C@@H](N2CC(NC(C2)=O)=O)C)CC(NC(C1)=O)=O 190 Dexrazoxane n 8 +c12[C@@]34[C@@H]([C@H]([N@@](C)CC3)Cc1ccc(c2)OC)CCCC4 191 Dextromethorphan p 8 +N12[C@]([C@@H]3CCCN3C([C@@H]1Cc1ccccc1)=O)(OC(NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O 192 Dihydroergotamine n 8 +N(C(SSC(N(CC)CC)=S)=S)(CC)CC 193 Disulfiram p 8 +c12c([C@H](C[C@@](C2)(C(CO)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O 194 Doxorubicin n 8 +C=1([C@]2([C@H]([C@@H](C(O)=C(C2=O)C(N)=O)N(C)C)[C@H]([C@@H]2[C@H](c3cccc(c3C(C12)=O)O)C)O)O)O 195 Doxycycline p 8 +c12[C@](C#CC3CC3)(OC(=O)Nc1ccc(c2)Cl)C(F)(F)F 196 Efavirenz n 8 +N1([C@@H](CCC1)C(O)=O)C([C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)=O 197 Enalapril n 8 +c1(cc(c(O)cc1)O)[C@H](CNC)O 198 Epinephrine n 8 +c1(c(c(c(OCC(O)=O)cc1)Cl)Cl)C(C(CC)=C)=O 199 Etacrynicacid n 8 +N([C@H](CC)CO)CCN[C@H](CC)CO 200 Ethambutol n 8 +c1(cc(ncc1)CC)C(N)=S 201 Ethionamide p 8 +C1([C@@](CC(=O)N1)(CC)C)=O 202 Ethosuximide p 8 +c12[C@H]([C@@H]3[C@H](COC3=O)[C@@H](c1cc1OCOc1c2)O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2)[C@@H]([C@H]1O)O)c1cc(c(O)c(c1)OC)OC 203 Etoposide n 8 +c1(nc(CSCC\C(=[NH]\S(N)(=O)=O)N)cs1)\[NH]=C(\N)N 204 Famotidine p 8 +c1(C(Cn2cncn2)(Cn2cncn2)O)c(cc(F)cc1)F 205 Fluconazole p 8 +P(C(=O)O)(=O)(O)O 206 Foscarnetsodium p 8 +C1(CC(O)=O)(CCCCC1)CN 207 Gabapentin p 8 +N12[C@@H]([C@@H](NC(c3c4c(ccc3OCC)cccc4)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 208 Nafcillin n 8 +c12c(c(c(C(O)=O)cn1CC)=O)ccc(n2)C 209 Nalidixicacid n 8 +C1[C@@H]2CCCC[C@@H]2C[N@](C[C@H]([C@@H](NC(c2c(c(ccc2)O)C)=O)CSc2ccccc2)O)[C@@H]1C(NC(C)(C)C)=O 210 Nelfinavir n 8 +N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1 211 Norepinephrine n 8 +c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC 212 Omeprazole n 8 +N12[C@@H]([C@@H](NC(c3c(c4ccccc4)noc3C)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 213 Oxacillin n 8 +c1(ccc(O)cc1)NC(C)=O 214 Paracetamol p 8 +c12[C@]3([C@H]([C@H]([N@@](C\C=C(\C)C)CC3)Cc1ccc(c2)O)C)C 215 Pentazocine p 8 +n1(c2c([C@@H](CNC=N2)O)nc1)[C@@H]1O[C@H](CO)C(C1)O 216 Pentostatin p 8 +C1(c2ccccc2)(C(OCC)=O)CCN(C)CC1 217 Pethidine p 8 +c1(c(nc(N)cc1)N)\N=N\c1ccccc1 218 Phenazopyridine n 8 +C1(c2ccccc2)(C(NC(=O)NC1=O)=O)CC 219 Phenobarbital p 8 +N12[C@@H]([C@@H](NC(COc3ccccc3)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 220 Phenoxymethylpenicillin n 8 +c12c([nH]cc2)cccc1OC[C@@H](CNC(C)C)O 221 Pindolol p 8 +c12c(C[C@@H]([C@@H](C([C@H]([C@@H](C)O)O)=O)OC)[C@@H](C1=O)OC1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@]([C@H](O)[C@H](O4)C)(C)O)[C@H](O)[C@H](O3)C)[C@H](O)[C@H](O1)C)cc1cc(O[C@H]3C[C@@H](O[C@H]4C[C@H]([C@H](O)[C@H](O4)C)O)[C@@H](O)[C@H](O3)C)c(c(c1c2O)O)C 222 Plicamycin p 8 +C=12[C@@H]([C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C[C@@H](O)C1)OC([C@H](CC)C)=O 223 Pravastatin n 8 +c12[C@@H]3N(C(CN(C3)C(C3CCCCC3)=O)=O)CCc1cccc2 224 Praziquantel p 8 +c1(S(N(CCC)CCC)(=O)=O)ccc(C(O)=O)cc1 225 Probenecid n 8 +c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC 226 Trimethoprim p 8 +c12c(ccc(CNc3cc(c(OC)c(c3)OC)OC)c1C)nc(N)nc2N 227 Trimetrexate n 8 +C(CO)(CO)(CO)N 228 Trometamol n 8 +c12n(c3c(cc(F)cc3)F)cc(C(O)=O)c(c1cc(F)c(n2)N1C[C@@H]2C(N)[C@H]2C1)=O 229 Trovafloxacin p 8 +C(N)(N)=O 230 Urea p 8 +C=1(C2CCC(c3ccc(Cl)cc3)CC2)C(c2c(cccc2)C(C1O)=O)=O 231 Atovaquone n 8 +C1(C[C@@H]2N(C)[C@H](C1)CC2)OC([C@H](c1ccccc1)CO)=O 232 Atropine p 8 +C(CCCCCCCC(O)=O)(O)=O 233 Azelaicacid n 8 +O([C@H]1[C@@H]([C@@H](O[C@@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)[C@@H](C(O[C@@H]([C@](C)(O)C([C@H]([N@@](C[C@@H](C[C@@]1(C)O)C)C)C)O)CC)=O)C)C)[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O 234 Azithromycin n 8 +C([C@@H]1C(N[C@@H](Cc2c[nH]cn2)C(N[C@@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N1)=O)[C@H](CC)C)=O)CCCN)=O)CCCCNC([C@@H](NC([C@H](NC([C@@H](NC([C@H]1N=C([C@@H]([C@@H](CC)C)N)SC1)=O)CC(C)C)=O)CCC(O)=O)=O)[C@H](CC)C)=O)CC(N)=O)=O)CC(O)=O)=O)=O)c1ccccc1 235 Bacitracin n 8 +C([N+](C)(C)C)[C@@H](OC(N)=O)C 236 Bethanechol n 8 +c1(c(cccc1)Br)C[N+](CC)(C)C 237 Bretyliumtosilate n 8 +N12[C@](C3N(CCC3)C([C@@H]2CC(C)C)=O)(O[C@](C1=O)(NC([C@@H]1C=C2c3c4c(c(Br)[nH]c4ccc3)C[C@H]2[N@@](C1)C)=O)C(C)C)O 238 Bromocriptine n 8 +c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O 239 Buprenorphine p 8 +c1(C([C@@H](NC(C)(C)C)C)=O)cc(ccc1)Cl 240 Bupropion p 8 +O(S(C)(=O)=O)CCCCOS(C)(=O)=O 241 Busulfan p 8 +N12[C@@H]([C@@H](NC([C@H](c3ccccc3)C(=O)O)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C 242 Carbenicillin p 8 +N(C(NCCCl)=O)(CCCl)N=O 243 Carmustine p 8 +N12[C@H]([C@@H](NC([C@H](C=3CC=CCC3)N)=O)C1=O)SCC(=C2C(O)=O)C 244 Cefradine n 8 +C1([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)CCC([N+](=O)=[O-])C[CH+]1 245 Chloramphenicol p 8 +c12c(nccc1N[C@@H](CCCN(CC)CC)C)cc(Cl)cc2 246 Chloroquine p 8 +c12c(cc(Cl)c(c1)S(N)(=O)=O)N=CNS2(=O)=O 247 Chlorothiazide n 8 +c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O 248 Cisapride p 8 +n1(c2c(c(nc(n2)Cl)N)nc1)[C@@H]1O[C@H](CO)C(C1)O 249 Cladribine p 8 +C(c1ccccc1)([C+]1CCCCC1)(C(O[C@@H]1C2CC[N+](C1)(C)CC2)=O)O 250 Clidiniumbromide n 8 +n1(c2c(nc3c1cccc3)cc(Nc1ccc(Cl)cc1)c(\c2)=N/C(C)C)c1ccc(Cl)cc1 251 Clofazimine n 8 +N1(c2c(CCc3c1cccc3)ccc(c2)Cl)CCCN(C)C 252 Clomipramine p 8 +c12c3c([C@@H](NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC 253 Colchicine n 8 +c12c(oc(C(=O)O)cc2=O)cccc1[O-]CC(COc1c2c(oc(C(=O)O)cc2=O)ccc1)O 254 Cromoglicicacid n 8 +C1([C@@H](CON1)N)=O 255 Cycloserine p 8 +[c-]12c(nc[n+]1COC(CO)CO)c(=[O-])[nH]c(n2)N 256 Ganciclovir p 8 +c12c(cc(Cl)c(c1)S(N)(=O)=O)NCNS2(=O)=O 257 Hydrochlorothiazide n 8 +C(NO)(N)=O 258 Hydroxycarbamide p 8 +[N+]1([C@H]2CC(OC([C@H](c3ccccc3)CO)=O)C[C@@H]1CC2)(C(C)C)C 259 Ipratropiumbromide n 8 +c1(C(NN)=O)ccncc1 260 Isoniazid p 8 +c1([C@]2(O[C@H](COc3ccc(N4CCN(c5ccc(n6c(n([C@@H](CC)C)nc6)=O)cc5)CC4)cc3)CO2)Cn2cncn2)c(cc(Cl)cc1)Cl 261 Itraconazole n 8 +C1([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@@H](C[C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)N)N)O 262 Kanamycin n 8 +c1([C@@]2(O[C@@H](COc3ccc(N4CCN(C(C)=O)CC4)cc3)CO2)Cn2ccnc2)c(cc(Cl)cc1)Cl 263 Ketoconazole n 8 +c1(cc(ccc1)[C@@H](C(O)=O)C)C(c1ccccc1)=O 264 Ketoprofen p 8 +n12c([C@H](C(O)=O)CC2)ccc1C(c1ccccc1)=O 265 Ketorolac n 8 +c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2[C@@H](C)CO3)=O 266 Levofloxacin p 8 +O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O 267 Mannitol n 8 +[C+](c1ccccc1)(c1ccccc1)(C(O[C@@H]1C[N+](CCC1)(C)C)=O)O 268 Mepenzolatebromide n 8 +c1(cc(ccc1)O)[C@H]([C@H](C)N)O 269 Metaraminol n 8 +c12c(ncc(n1)CN(c1ccc(C(N[C@@H](CCC(O)=O)C(O)=O)=O)cc1)C)nc(N)nc2N 270 Methotrexate n 8 +c1(ccc(CCOC)cc1)OC[C@@H](CNC(C)C)O 271 Metoprolol p 8 +n1(c(cnc1C)[N+](=O)=[O-])CCO 272 Metronidazole p 8 +C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O 273 Mifepristone n 8 +C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O 274 Minocycline p 8 +c1(C(NCCN2CCOCC2)=O)ccc(Cl)cc1 275 Moclobemide p 8 +C1(c2c(Oc3c1cccc3)cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O 276 Propanthelinebromide n 8 +c1(cnccn1)C(N)=O 277 Pyrazinamide p 8 +c1(OC(N(C)C)=O)c[n+](ccc1)C 278 Pyridostigminebromide p 8 +c1(c2ccc(Cl)cc2)c(nc(N)nc1N)CC 279 Pyrimethamine p 8 +c12c([C@H]([C@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC 280 Quinine n 8 +n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)nc(C(N)=O)cn1 281 Ribavirin p 8 +C([C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)NC([C@@H](NC(N(Cc1nc(C(C)C)sc1)C)=O)C(C)C)=O)c1ccccc1 282 Ritonavir n 8 +C1[N@]([C@@H](C[C@@H]2CCCC[C@H]12)C(NC(C)(C)C)=O)C[C@H]([C@H](Cc1ccccc1)NC([C@@H](NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O 283 Saquinavir n 8 +C(C(F)(F)F)(C(F)(F)F)OCF 284 Sevoflurane p 8 +C1(C(C(C(I)[C-](C1I)NC(C)=O)C(=O)O)I)NC(C)=O 285 Sodiumamidotrizoate n 8 +c1([C@@H](CNC(C)C)O)ccc(NS(C)(=O)=O)cc1 286 Sotalol p 8 +n1([C@@H]2O[C@H](CO)C=C2)c([nH]c(=O)c(c1)C)=O 287 Stavudine p 8 +O([C@@H]1[C@]([C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@H](NC(N)=[NH2])[C@H]([C@@H]1O)O)O)NC(N)=[NH2])(C=O)O)[C@H]1[C@H]([C@@H]([C@@H](O)[C@@H](O1)CO)O)NC 288 Streptomycin n 8 +c1(S(Nc2ncccn2)(=O)=O)ccc(N)cc1 289 Sulfadiazine p 8 +c1(S(Nc2c(c(C)no2)C)(=O)=O)ccc(N)cc1 290 Sulfafurazole p 8 +c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1 291 Sulfamethoxazole p 8 +c12c(c(c3CCCCc3n1)N)cccc2 292 Tacrine p 8 +C(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1 293 Tamoxifen p 8 +c12C(c3ccccc3)=N[C@@H](O)C(N(c1ccc(c2)Cl)C)=O 294 Temazepam p 8 +N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O 295 Ticarcillin p 8 +c12c(c(n3Cc4c(c3c2)nc2ccc(c(c2c4)CN(C)C)O)=O)COC([C@@]1(CC)O)=O 296 Topotecan p 8 +n1([C@@H]2O[C@H](CO)CC2)c(nc(N)cc1)=O 297 Zalcitabine p 8 +c12c(noc1cccc2)CS(N)(=O)=O 298 Zonisamide p 8 +C(=O)(O)[C@@H]1[C@@H]2O[C@@](C[C@H]1O)(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]([C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H](O1)C)O)C)O 299 AmphotericinB n 8 +C(=O)N1c2c(NC[C@H]1CNc1ccc(cc1)C(N[C@@H](CCC(=O)[O-])C([O-])=O)=O)nc(nc2O)N 300 Calcium-folinate p 8 +[N-]12[C@H](SCC(=C1C(=O)[O-])C[n+]1ccccc1)[C@@H](C2=O)CC(\C(c1csc(n1)N)=N/OC(C(=O)O)(C)C)=O 301 Ceftazidime p 8 +c1cccc(c1)C[C@H](C)N 302 Dexamfetamine p 8 +Nc1c(F)cnc(n1)O 303 Flucytosine p 8 +C1CCCC2(C1)O[C@H](CO2)CNC(N)=[NH2] 304 Guanadrel n 8 +O=C(N(CCCl)N=O)NC1CCCCC1 305 Lomustine p 8 +C(S([O-])(=O)=O)CS 306 Mesna n 8 +O1[C@H]([C@H](NC(N(N=O)C)=O)[C@H]([C@@H]([C@H]1CO)O)O)O 307 Streptozotocin n 8 +O=C1[C@@H]2[C@H](c3c([C@@H]([C@H]2CO1)O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O[C@H](OC2)c1cccs1)cc1c(c3)OCO1)c1cc(OC)c(c(c1)O)O 308 Teniposide p 8 +P(=S)(N1CC1)(N1CC1)N1CC1 309 Thiotepa p 8 +c12cc3cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Oc1c(cc([C@H]([C@H](C(N[C@H](C(N[C@H]3C(N[C@H]3C(N[C@@H]([C@@H](c4cc(c(O2)cc4)Cl)O)C(N[C@H](C(O)=O)c2cc(O)cc(O)c2c2cc3ccc2O)=O)=O)=O)=O)CC(N)=O)=O)NC([C@H](NC)CC(C)C)=O)O)cc1)Cl 310 Vancomycin n 8 +n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O 311 Vidarabine p 8 +CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F 312 trifluopromazine p 8 +c1(NCCSCc2oc(cc2)CN(C)C)[nH]cc(c1N(=O)=O)Cc1ccccc1 313 BBcpd60 p 9 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl 314 Bis-hydroxylated-L-663581 n 9 +Cc1nc(sc1)\[NH]=C(\N)N 315 ICI17148 p 9 +c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl 316 Mono-hydroxylated-L-663581 n 9 +C1C(CCN(C1)C(NC1CCCCC1)=S)c1c[nH]cn1 317 Thioperamide p 9 +C([C@@](C(O)=O)(NN)C)c1cc(c(O)cc1)O 318 Carbidopa n 10 +c1(ccc(O)c(c1)O)CCN 319 Dopamine n 10 +c1(c(ccc(c1)C[C@@H](C(O)=O)N)O)O 320 Levodopa p 10 +c12c(c(cc(n2)C(F)(F)F)[C@@H]([C@H]2CCCCN2)O)cccc1C(F)(F)F 321 Mefloquine p 10 +c12c3c(N4CCN(C)CC4)c(F)c(c1c(ccn2[C@H](C)CO3)=O)C(O)=O 322 Ofloxacin p 10 +c1(ccc2C(=NC[C@@H](N(C)c2c1)CNC(c1ccc(cc1)C)=O)c1ccc(cc1)F)C 323 Tifluadom p 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(CO)=O)C=O)C)=O 324 aldosterone n 10 +C[N@]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c31 325 apomorphine_r p 10 +c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)OC)Cc1ccc(cc1)F 326 astemizole n 10 +c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O 327 BRL52537 p 10 +c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O 328 BRL52580 p 10 +c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O 329 BRL52656 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O 330 BRL52871 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O 331 BRL52974 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)ccs2)CN1CCCC1)=O 332 BRL53080 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O 333 BRL53087 p 10 +CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1 334 carebastine n 10 +c1c(ccc([C@@H](c2ccccc2)N2CCN(CC2)CCOCC(=O)O)c1)Cl 335 cetirizine n 10 +c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)C1CC1)F)N1CCNCC1 336 ciprofloxacin n 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O)([C@H](CC2)C(CO)=O)C)C)=O 337 corticosterone n 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(CO)=O)O)C)C)=O 338 cortisol n 10 +c1cn(CCO)c(CC)c(O)c1=O 339 cp102 n 10 +c1cn(CCCCO)c(CC)c(O)c1=O 340 cp107 n 10 +c1cn(c(c(c1=O)O)C)C 341 cp20 p 10 +c1cn(CC)c(c(c1=O)O)C 342 cp21 p 10 +c1cn(CCCC)c(C)c(O)c1=O 343 cp24 p 10 +c1cn(CCCCCC)c(C)c(O)c1=O 344 cp25 p 10 +c1cn(CCCCC)c(C)c(O)c1=O 345 cp29 p 10 +c1cn(CCCO)c(C)c(O)c1=O 346 cp41 n 10 +c1cn(CC)c(CC)c(c1=O)O 347 cp94 p 10 +C[C@]12c3c(C[C@H]([C@H]1C)[N@](CC2)CC1CC1)ccc(c3)O 348 Cyclazocine p 10 +CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)c1ccc(F)cc1 349 difloxacin n 10 +O(C(c1ccccc1)c1ccccc1)CCN(C)C 350 diphenhydramine p 10 +CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1 351 doxylamine p 10 +c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1 352 EMD60400 n 10 +c1(c(cc2c(n1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1 353 enoxacin n 10 +c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C 354 estradiol p 10 +CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(O)=O 355 fleroxacin n 10 +OCCN1CCN(CC\C=C2/c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1 356 flupentixol p 10 +C(=O)(O)c1c(NCc2ccco2)cc(c(c1)S(N)(=O)=O)Cl 357 furosemide n 10 +c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O 358 GR85571 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O 359 GR88377 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O 360 GR89696 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O 361 GR89696_et p 10 +c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl 362 GR89696_pr p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O 363 GR91272 p 10 +c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1 364 GR94839 n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1 365 GR94839_A n 10 +c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 366 GR94839_B n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F 367 GR94839_C n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC 368 GR94839_D n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1 369 GR94839_E n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1 370 GR94839_F n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O 371 GR94839_G n 10 +c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O 372 GR94839_H n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1 373 GR94839_I n 10 +c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1 374 GR94839_L n 10 +CC(C)[C@@H](N(C)C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1 375 ICI197067 p 10 +c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C 376 ICI199441 p 10 +CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1cc(C)on1 377 isoxicam n 10 +c1cc2c(cc1O)[C@]13[C@@H]([C@@H](C2)[N@@](CC=C)CC3)CCCC1 378 Levallorphan p 10 +CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c12 379 lomefloxacin n 10 +CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1 380 loperamide n 10 +C1Cc2c(\C(c3c1cc(cc3)Cl)=C1/CCN(CC1)C(=O)OCC)nccc2 381 loratadine n 10 +CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1 382 meloxicam n 10 +c12[C@@]34[C@H]5[C@@H]([N@](CC=C)CC4)Cc2ccc(c1O[C@@H]3[C@@H](O)C=C5)O 383 Nalorphine p 10 +c12[C@@]34[C@]5([C@@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@@H]3C(=O)CC5)O)O 384 naltrexone p 10 +c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1 385 norfloxacin n 10 +CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1 386 pefloxacin n 10 +c12c(Sc3c(N1CCCN1CCN(CC1)CCO)cc(cc3)Cl)cccc2 387 perphenazine p 10 +c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(Nc1ncccc1)=O)O 388 piroxicam n 10 +C1[C@H]2[C@H]([C@H]3[C@]([C@@H](C(C)=O)CC3)(C)C1)CCC=1[C@@]2(CCC(C1)=O)C 389 progesterone p 10 +Oc1ccc2[nH]cc(CCCC[N@@]3CCC(=CC3)c3ccccc3)c2c1 390 roxindole p 10 +c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1 391 RP60180 p 10 +CN1CCN(CC1)c1c(F)cc2c(=O)c(cn3CCSc1c23)C(O)=O 392 rufloxacin n 10 +CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 393 salbutamol n 10 +c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1 394 Sankyo p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O 395 SB201708 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O 396 SB204454 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)C(NC(N2)=O)=O)CN1CCCC1)=O 397 SB204457 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O 398 SB204459 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O 399 SB204484 p 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O 400 SB205563 n 10 +c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O 401 SB205605 n 10 +c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1 402 skb_a p 10 +c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C 403 skb_c p 10 +c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O 404 skb-d n 10 +c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O 405 skb-e n 10 +c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1 406 skb-f n 10 +c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O 407 skb-g n 10 +c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1 408 skb-h n 10 +c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1 409 skb-i n 10 +c1(c(c(c2c(c1F)n(cc(c2=O)C(O)=O)C1CC1)N)F)N1C[C@@H](N[C@@H](C1)C)C 410 sparfloxacin n 10 +CCNCc1c(CSC)cnc(C)c1O 411 tamitinol p 10 +CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc1ccccn1 412 tenoxicam n 10 +CC(C)(C)c1ccc(cc1)[C@H](O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1 413 terfenadine n 10 +C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)=O 414 testosterone p 10 +C1CC[C@H]([C@@H](N(C(Cc2ccc(c(c2)Cl)Cl)=O)C)C1)N1CCCC1 415 U50488 p 10 |