smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)COCCN1Cc1ccccc1O ZINC000095981485 371370366 /nfs/dbraw/zinc/37/03/66/371370366.db2.gz MKJYPNARTCHQSE-UHFFFAOYSA-N 0 3 221.300 2.003 50 10 BECAHN CC(=O)c1ccc[n+](C([O-])=Cc2ccccc2)c1 ZINC000000386973 383861691 /nfs/dbraw/zinc/86/16/91/383861691.db2.gz QPVCBXIAZPENPC-UHFFFAOYSA-N 0 3 240.282 2.060 50 10 BECAHN CCN(CC)c1ccc(CNCCOC)cc1 ZINC000004676824 384074538 /nfs/dbraw/zinc/07/45/38/384074538.db2.gz DAURESXJEQKKQF-UHFFFAOYSA-N 0 3 236.359 2.269 50 10 BECAHN C[C@@H]([NH2+]C1CCC(O)CC1)c1ccccc1[O-] ZINC000019918660 384559786 /nfs/dbraw/zinc/55/97/86/384559786.db2.gz IBENYMQKHMECRB-VOMCLLRMSA-N 0 3 235.327 2.346 50 10 BECAHN CC(=O)Nc1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000002578067 188275025 /nfs/dbraw/zinc/27/50/25/188275025.db2.gz XBINDAWVWKMUDS-UHFFFAOYSA-N 0 3 248.326 2.337 50 10 BECAHN Oc1ccccc1CNCc1ccccn1 ZINC000004677193 183303173 /nfs/dbraw/zinc/30/31/73/183303173.db2.gz QKSKEROUBXANPB-UHFFFAOYSA-N 0 3 214.268 2.077 50 10 BECAHN Cc1ccc([O-])c(C[NH2+][C@@H](C)[C@@H]2CCCO2)c1 ZINC000071406860 388443153 /nfs/dbraw/zinc/44/31/53/388443153.db2.gz SYYXXXJUCWVIEI-FZMZJTMJSA-N 0 3 235.327 2.358 50 10 BECAHN CN1CCCC[C@H]1COc1ccc(N)cc1 ZINC000002538742 173009181 /nfs/dbraw/zinc/00/91/81/173009181.db2.gz WCUBDONLPUMSJK-LBPRGKRZSA-N 0 3 220.316 2.132 50 10 BECAHN [O-]c1ccccc1C[NH2+]Cc1ccccc1O ZINC000001628259 183303159 /nfs/dbraw/zinc/30/31/59/183303159.db2.gz ARMZYJYJGIRLRX-UHFFFAOYSA-N 0 3 229.279 2.388 50 10 in-vitro BECAHN Oc1ccccc1CNCc1ccco1 ZINC000003277975 183304111 /nfs/dbraw/zinc/30/41/11/183304111.db2.gz SAVJAEPQZMRVHE-UHFFFAOYSA-N 0 3 203.241 2.275 50 10 BECAHN C[NH+](C)Cc1c([O-])ccc2c1CCCC2 ZINC000071790870 384180310 /nfs/dbraw/zinc/18/03/10/384180310.db2.gz AOAZGRJQCNGUBY-UHFFFAOYSA-N 0 3 205.301 2.333 50 10 BECAHN Nc1ccc(OCCN2CCCCC2)cc1 ZINC000004938418 342754724 /nfs/dbraw/zinc/75/47/24/342754724.db2.gz VTBHKDHFDNLZNG-UHFFFAOYSA-N 0 3 220.316 2.134 50 10 BECAHN C[C@H]([NH2+][C@@H]1CCC[C@H]1O)c1cc(F)ccc1[O-] ZINC000248533103 355488947 /nfs/dbraw/zinc/48/89/47/355488947.db2.gz YZRSGAZIRQRZRX-RLCGTCKNSA-N 0 3 239.290 2.095 50 10 BECAHN Oc1ccc(F)cc1CNCc1ccccn1 ZINC000083358639 183275141 /nfs/dbraw/zinc/27/51/41/183275141.db2.gz WWZFWMFSYOLNBI-UHFFFAOYSA-N 0 3 232.258 2.216 50 10 BECAHN Cc1ccc([O-])c(C[NH2+][C@H](C)[C@H]2CCCO2)c1 ZINC000071406863 388443057 /nfs/dbraw/zinc/44/30/57/388443057.db2.gz SYYXXXJUCWVIEI-BXUZGUMPSA-N 0 3 235.327 2.358 50 10 BECAHN CC[NH+](CC)Cc1cc(NC(C)=O)ccc1[O-] ZINC000000041095 342670959 /nfs/dbraw/zinc/67/09/59/342670959.db2.gz BOUCRWJEKAGKKG-UHFFFAOYSA-N 0 3 236.315 2.192 50 10 in-vitro BECAHN CCCN1CCN(c2ccc(OC)cc2)CC1 ZINC000039317689 534931046 /nfs/dbraw/zinc/93/10/46/534931046.db2.gz BXDRXWBCUJCURL-UHFFFAOYSA-N 0 3 234.343 2.227 50 10 BECAHN [O-]c1ccc(O)cc1C[NH+]1CCCCCC1 ZINC000000127433 183276402 /nfs/dbraw/zinc/27/64/02/183276402.db2.gz SZTCEKGTPSYSNP-UHFFFAOYSA-N 0 3 221.300 2.474 50 10 BECAHN [O-]c1ccc(F)cc1C[NH2+]Cc1cccnc1 ZINC000083358635 183274728 /nfs/dbraw/zinc/27/47/28/183274728.db2.gz WFGOYXURXFUREH-UHFFFAOYSA-N 0 3 232.258 2.216 50 10 BECAHN Cc1ccc([O-])c(C[NH2+][C@H](C)[C@@H]2CCCO2)c1 ZINC000071406861 388442926 /nfs/dbraw/zinc/44/29/26/388442926.db2.gz SYYXXXJUCWVIEI-RISCZKNCSA-N 0 3 235.327 2.358 50 10 BECAHN COc1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000004986434 175158203 /nfs/dbraw/zinc/15/82/03/175158203.db2.gz IOGLVKPXYMONBP-UHFFFAOYSA-N 0 3 221.300 2.387 50 10 BECAHN Nc1ccc(N2CCN(CC3CCC3)CC2)cc1 ZINC000088133466 383881918 /nfs/dbraw/zinc/88/19/18/383881918.db2.gz KXNIBLBYCUGKLH-UHFFFAOYSA-N 0 3 245.370 2.191 50 10 BECAHN C[C@H]([NH2+]C1CCC(O)CC1)c1ccccc1[O-] ZINC000019918662 384559574 /nfs/dbraw/zinc/55/95/74/384559574.db2.gz IBENYMQKHMECRB-UNXYVOJBSA-N 0 3 235.327 2.346 50 10 BECAHN COC[C@@H](C)NCc1ccc(OC)c(C)c1 ZINC000000275581 384991258 /nfs/dbraw/zinc/99/12/58/384991258.db2.gz YTDQYAFWVQNSKP-LLVKDONJSA-N 0 3 223.316 2.128 50 10 BECAHN CN1CCCC[C@@H]1COc1ccc(N)cc1 ZINC000012351317 173005001 /nfs/dbraw/zinc/00/50/01/173005001.db2.gz WCUBDONLPUMSJK-GFCCVEGCSA-N 0 3 220.316 2.132 50 10 BECAHN [O-]c1ccc(F)cc1C[NH2+]Cc1ccncc1 ZINC000083358643 183274422 /nfs/dbraw/zinc/27/44/22/183274422.db2.gz GVRMUXVTMXOBAY-UHFFFAOYSA-N 0 3 232.258 2.216 50 10 BECAHN COc1cccc(CNCc2cccnc2)c1O ZINC000004677199 175265925 /nfs/dbraw/zinc/26/59/25/175265925.db2.gz IAXVZYQZYZFOEI-UHFFFAOYSA-N 0 3 244.294 2.086 50 10 BECAHN [O-]c1ccccc1C[NH2+]Cc1ccncc1 ZINC000020139788 183303504 /nfs/dbraw/zinc/30/35/04/183303504.db2.gz FYWOWHQABIJWDI-UHFFFAOYSA-N 0 3 214.268 2.077 50 10 BECAHN [O-]c1ccccc1C[NH2+]Cc1cccnc1 ZINC000020140708 183304126 /nfs/dbraw/zinc/30/41/26/183304126.db2.gz ZRTDIWGXVLIKSR-UHFFFAOYSA-N 0 3 214.268 2.077 50 10 BECAHN CN(C)CC[N@H+](C)Cc1cc(Cl)ccc1[O-] ZINC000019632630 384993282 /nfs/dbraw/zinc/99/32/82/384993282.db2.gz YRZZDSDKMZJWIU-UHFFFAOYSA-N 0 3 242.750 2.039 50 10 BECAHN CN(C)CC[N@@H+](C)Cc1cc(Cl)ccc1[O-] ZINC000019632630 384993287 /nfs/dbraw/zinc/99/32/87/384993287.db2.gz YRZZDSDKMZJWIU-UHFFFAOYSA-N 0 3 242.750 2.039 50 10 BECAHN CC[C@@H](C)Oc1ccc(N2CCNCC2)cc1 ZINC000019688464 386466373 /nfs/dbraw/zinc/46/63/73/386466373.db2.gz GBVPLZZDVNEWBZ-GFCCVEGCSA-N 0 3 234.343 2.274 50 10 BECAHN COc1cccc(C[NH+]2CCCCC2)c1[O-] ZINC000004987546 175256751 /nfs/dbraw/zinc/25/67/51/175256751.db2.gz OAUFAYLSMALGMM-UHFFFAOYSA-N 0 3 221.300 2.387 50 10 BECAHN CC[NH+](CC)Cc1cc(OC)ccc1[O-] ZINC000001768406 342712518 /nfs/dbraw/zinc/71/25/18/342712518.db2.gz LHWYIGTXOZCFPM-UHFFFAOYSA-N 0 3 209.289 2.243 50 10 BECAHN CN(C)c1ccc2c(c1)CN(CC1CC1)CCO2 ZINC000409420226 344963722 /nfs/dbraw/zinc/96/37/22/344963722.db2.gz XYANAKDUDZWHND-UHFFFAOYSA-N 0 3 246.354 2.357 50 10 BECAHN Cc1ccc([O-])c(C[NH2+][C@@H](C)[C@H]2CCCO2)c1 ZINC000071406862 383858049 /nfs/dbraw/zinc/85/80/49/383858049.db2.gz SYYXXXJUCWVIEI-SMDDNHRTSA-N 0 3 235.327 2.358 50 10 BECAHN COC[C@H](C)NCc1ccc(OC)c(C)c1 ZINC000000275578 174549874 /nfs/dbraw/zinc/54/98/74/174549874.db2.gz YTDQYAFWVQNSKP-NSHDSACASA-N 0 3 223.316 2.128 50 10 BECAHN CC(C)(C)c1ccc(C([O-])=C[N+]#N)cc1 ZINC000004752060 191120373 /nfs/dbraw/zinc/12/03/73/191120373.db2.gz NQQOGUWJUGFNRF-UHFFFAOYSA-N 0 3 202.257 2.467 50 10 BECAHN CCN1CCC[C@H](Oc2ccc(N)cc2)C1 ZINC000020351857 342982786 /nfs/dbraw/zinc/98/27/86/342982786.db2.gz PVYJMDBNFADGHY-ZDUSSCGKSA-N 0 3 220.316 2.132 50 10 BECAHN CN(C)c1ccc(CN2CCSCC2)cc1 ZINC000000201550 345537500 /nfs/dbraw/zinc/53/75/00/345537500.db2.gz IGMFFSNCBGYUGY-UHFFFAOYSA-N 0 3 236.384 2.301 50 10 BECAHN COc1ccc(C[NH+]2CCCCC2)c([O-])c1 ZINC000023281640 384994570 /nfs/dbraw/zinc/99/45/70/384994570.db2.gz XEGSSXDPIOGZPU-UHFFFAOYSA-N 0 3 221.300 2.387 50 10 BECAHN CC1CC[NH+](Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000005067226 168183985 /nfs/dbraw/zinc/18/39/85/168183985.db2.gz GEGGKELFUVXYBL-UHFFFAOYSA-N 0 3 249.310 2.353 50 10 BECAHN COc1cccc(C[NH2+]C2CCCC2)c1[O-] ZINC000019883457 175262908 /nfs/dbraw/zinc/26/29/08/175262908.db2.gz UXZVPHLFAODMJP-UHFFFAOYSA-N 0 3 221.300 2.433 50 10 BECAHN CCN1CCC[C@@H](Oc2ccc(N)cc2)C1 ZINC000020351856 342982715 /nfs/dbraw/zinc/98/27/15/342982715.db2.gz PVYJMDBNFADGHY-CYBMUJFWSA-N 0 3 220.316 2.132 50 10 BECAHN [O-]c1ccc(O)cc1C[NH+]1CCCCC1 ZINC000004742964 183276105 /nfs/dbraw/zinc/27/61/05/183276105.db2.gz XYMFUHXHJAHYEE-UHFFFAOYSA-N 0 3 207.273 2.084 50 10 BECAHN C[N@H+](Cc1cc2c(cc1[O-])OCO2)C1CCCC1 ZINC000024044987 384810111 /nfs/dbraw/zinc/81/01/11/384810111.db2.gz DHOOMPBAHIAQNU-UHFFFAOYSA-N 0 3 249.310 2.495 50 10 BECAHN C[N@@H+](Cc1cc2c(cc1[O-])OCO2)C1CCCC1 ZINC000024044987 384810117 /nfs/dbraw/zinc/81/01/17/384810117.db2.gz DHOOMPBAHIAQNU-UHFFFAOYSA-N 0 3 249.310 2.495 50 10 BECAHN CC[C@H](C)Oc1ccc(N2CCNCC2)cc1 ZINC000019688466 386468614 /nfs/dbraw/zinc/46/86/14/386468614.db2.gz GBVPLZZDVNEWBZ-LBPRGKRZSA-N 0 3 234.343 2.274 50 10 BECAHN CN(C)c1ccc(CNCc2cccnc2)cc1 ZINC000000333238 342683679 /nfs/dbraw/zinc/68/36/79/342683679.db2.gz AGRJBHAHZGEPCV-UHFFFAOYSA-N 0 3 241.338 2.437 50 10 BECAHN [O-]c1c(C[NH2+]CCO)cccc1-c1ccccc1 ZINC000001706336 383925968 /nfs/dbraw/zinc/92/59/68/383925968.db2.gz YMNDAJYTDSUEQG-UHFFFAOYSA-N 0 3 243.306 2.141 50 10 BECAHN