smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCN(CCC)CC(O)C[NH+](CCC)CCC ZINC000001644089 371692466 /nfs/dbraw/zinc/69/24/66/371692466.db2.gz UIUGDQFCMTZKIC-UHFFFAOYSA-N 1 3 258.450 2.591 40 0 CFABHO Cc1ccc(CN2CC[C@@]3(C2)CCC[C@@H](C[NH+](C)C)O3)o1 ZINC000096209517 375476800 /nfs/dbraw/zinc/47/68/00/375476800.db2.gz HAASKYGLXQDPGN-DLBZAZTESA-N 1 3 292.423 2.663 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@@H]1CCCC[C@H]1OCc1ccccc1 ZINC000252514273 383416868 /nfs/dbraw/zinc/41/68/68/383416868.db2.gz BQZDRKHCINCMRB-XMTFNYHQSA-N 1 3 288.435 2.984 40 0 CFABHO C[NH2+]CCC1CCN(Cc2cc(OC)ccc2OC)CC1 ZINC000015424006 372083710 /nfs/dbraw/zinc/08/37/10/372083710.db2.gz USIHDRKFGJABRJ-UHFFFAOYSA-N 1 3 292.423 2.525 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218886096 382791309 /nfs/dbraw/zinc/79/13/09/382791309.db2.gz VSMZIVJWKZRLRD-QXSJWSMHSA-N 1 3 266.429 2.726 40 0 CFABHO COc1ccc(C[NH2+][C@H]2C[C@H](C)N(C)C[C@@H]2C)cc1OC ZINC000012489660 393474167 /nfs/dbraw/zinc/47/41/67/393474167.db2.gz DAGGEUHIWOTDNG-YDHLFZDLSA-N 1 3 292.423 2.522 40 0 CFABHO CC(C)CN1CCC[C@H]1c1[nH]nc2c1[C@@H]([NH3+])CCC2 ZINC000096515800 393835731 /nfs/dbraw/zinc/83/57/31/393835731.db2.gz PLGZBNKQYBMNSQ-AAEUAGOBSA-N 1 3 262.401 2.539 40 0 CFABHO CC(C)[N@H+](C)C[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2O1 ZINC000096056658 185077854 /nfs/dbraw/zinc/07/78/54/185077854.db2.gz RDFUPHNIELPFDA-OAGGEKHMSA-N 1 3 294.464 2.678 40 0 CFABHO CC(C)[N@@H+](C)C[C@H]1C[C@@H]2CN(Cc3ccsc3)C[C@@H]2O1 ZINC000096056658 185077856 /nfs/dbraw/zinc/07/78/56/185077856.db2.gz RDFUPHNIELPFDA-OAGGEKHMSA-N 1 3 294.464 2.678 40 0 CFABHO COC[C@H]1CC2(C[N@@H+]1C)CCN(Cc1cccs1)CC2 ZINC000096219281 375479742 /nfs/dbraw/zinc/47/97/42/375479742.db2.gz DYPWJVRILXRKKN-CQSZACIVSA-N 1 3 294.464 2.681 40 0 CFABHO COC[C@H]1CC2(C[N@H+]1C)CCN(Cc1cccs1)CC2 ZINC000096219281 375479748 /nfs/dbraw/zinc/47/97/48/375479748.db2.gz DYPWJVRILXRKKN-CQSZACIVSA-N 1 3 294.464 2.681 40 0 CFABHO [NH3+][C@H]1CC[C@H](NCc2ccccc2Br)CC1 ZINC000100809543 375628160 /nfs/dbraw/zinc/62/81/60/375628160.db2.gz NMGGEAINMBXQIL-TXEJJXNPSA-N 1 3 283.213 2.809 40 0 CFABHO [NH3+][C@@H]1CCC[C@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218886250 382791274 /nfs/dbraw/zinc/79/12/74/382791274.db2.gz VSMZIVJWKZRLRD-FPCVCCKLSA-N 1 3 266.429 2.726 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@H]1CCCC[C@H]1OC1CCCC1 ZINC000242688558 541006222 /nfs/dbraw/zinc/00/62/22/541006222.db2.gz VSMZIVJWKZRLRD-FXUDXRNXSA-N 1 3 266.429 2.726 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@@H]1CCCC[C@H]1OC1CCCC1 ZINC000242688559 541006321 /nfs/dbraw/zinc/00/63/21/541006321.db2.gz VSMZIVJWKZRLRD-QKPAOTATSA-N 1 3 266.429 2.726 40 0 CFABHO C[NH2+]CCC1CCN(Cc2ccc(F)cc2)CC1 ZINC000015424015 372083769 /nfs/dbraw/zinc/08/37/69/372083769.db2.gz BDJDNRPTSKQEHZ-UHFFFAOYSA-N 1 3 250.361 2.647 40 0 CFABHO C[NH2+]CCC1CCN(Cc2ccccc2F)CC1 ZINC000015424016 372084017 /nfs/dbraw/zinc/08/40/17/372084017.db2.gz KYDONRWWWGJGRM-UHFFFAOYSA-N 1 3 250.361 2.647 40 0 CFABHO CCCCc1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000225321708 382814132 /nfs/dbraw/zinc/81/41/32/382814132.db2.gz CPWSARVTFYRCGD-UHFFFAOYSA-N 1 3 269.392 2.987 40 0 CFABHO C[NH+](C)[C@@H]1COC2(C1)CCN(Cc1ccc(F)cc1)CC2 ZINC000096047921 393814199 /nfs/dbraw/zinc/81/41/99/393814199.db2.gz RCZATEDKRQORCC-INIZCTEOSA-N 1 3 292.398 2.511 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@H]1CCCC[C@@H]1OC1CCCC1 ZINC000242688560 541006243 /nfs/dbraw/zinc/00/62/43/541006243.db2.gz VSMZIVJWKZRLRD-UGUYLWEFSA-N 1 3 266.429 2.726 40 0 CFABHO C1=C[C@H]2C[C@@H]1C[C@@H]2CN1CCC([NH+]2CCCC2)CC1 ZINC000004745744 371874121 /nfs/dbraw/zinc/87/41/21/371874121.db2.gz SISFUPYKHBPBII-OWCLPIDISA-N 1 3 260.425 2.759 40 0 CFABHO C1=C[C@H]2C[C@@H]1C[C@@H]2C[NH+]1CCC(N2CCCC2)CC1 ZINC000004745744 371874134 /nfs/dbraw/zinc/87/41/34/371874134.db2.gz SISFUPYKHBPBII-OWCLPIDISA-N 1 3 260.425 2.759 40 0 CFABHO Cc1cc(C)c2c(c1)[nH+]c(C)cc2N1CCNCC1 ZINC000068136509 374022105 /nfs/dbraw/zinc/02/21/05/374022105.db2.gz SUFCTQIEILGURP-UHFFFAOYSA-N 1 3 255.365 2.570 40 0 CFABHO CC(C)CN1CCC[C@@H]1c1[nH]nc2c1[C@H]([NH3+])CCC2 ZINC000242614897 382986655 /nfs/dbraw/zinc/98/66/55/382986655.db2.gz PLGZBNKQYBMNSQ-DGCLKSJQSA-N 1 3 262.401 2.539 40 0 CFABHO CCOc1ccc2nc(C)cc(NCCC[NH2+]C)c2c1 ZINC000222690714 528624011 /nfs/dbraw/zinc/62/40/11/528624011.db2.gz HOCXZYLNPFXGLE-UHFFFAOYSA-N 1 3 273.380 2.963 40 0 CFABHO c1csc(C[N@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)c1 ZINC000096054129 185076742 /nfs/dbraw/zinc/07/67/42/185076742.db2.gz SBCFRLSWKHQHHQ-CABCVRRESA-N 1 3 276.449 2.912 40 0 CFABHO c1csc(C[N@@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)c1 ZINC000096054129 185076743 /nfs/dbraw/zinc/07/67/43/185076743.db2.gz SBCFRLSWKHQHHQ-CABCVRRESA-N 1 3 276.449 2.912 40 0 CFABHO c1csc(CN2C[C@@H]3C[N@H+](CC4CC4)CC[C@@H]3C2)c1 ZINC000096054129 185076744 /nfs/dbraw/zinc/07/67/44/185076744.db2.gz SBCFRLSWKHQHHQ-CABCVRRESA-N 1 3 276.449 2.912 40 0 CFABHO c1csc(CN2C[C@@H]3C[N@@H+](CC4CC4)CC[C@@H]3C2)c1 ZINC000096054129 185076745 /nfs/dbraw/zinc/07/67/45/185076745.db2.gz SBCFRLSWKHQHHQ-CABCVRRESA-N 1 3 276.449 2.912 40 0 CFABHO C1=C[C@H]2C[C@@H]1C[C@H]2CN1CCC([NH+]2CCCC2)CC1 ZINC000004745742 393458959 /nfs/dbraw/zinc/45/89/59/393458959.db2.gz SISFUPYKHBPBII-PMPSAXMXSA-N 1 3 260.425 2.759 40 0 CFABHO C1=C[C@H]2C[C@@H]1C[C@H]2C[NH+]1CCC(N2CCCC2)CC1 ZINC000004745742 393458962 /nfs/dbraw/zinc/45/89/62/393458962.db2.gz SISFUPYKHBPBII-PMPSAXMXSA-N 1 3 260.425 2.759 40 0 CFABHO Clc1cccc(OCCCC[N@@H+]2CCCNCC2)c1 ZINC000071978880 176307887 /nfs/dbraw/zinc/30/78/87/176307887.db2.gz BACNJTFJFLUYRX-UHFFFAOYSA-N 1 3 282.815 2.794 40 0 CFABHO Clc1cccc(OCCCC[N@H+]2CCCNCC2)c1 ZINC000071978880 176307889 /nfs/dbraw/zinc/30/78/89/176307889.db2.gz BACNJTFJFLUYRX-UHFFFAOYSA-N 1 3 282.815 2.794 40 0 CFABHO [NH3+]CCC1CCN(Cc2ccccc2Cl)CC1 ZINC000015423974 372083300 /nfs/dbraw/zinc/08/33/00/372083300.db2.gz DPHIAGYHJIWQDO-UHFFFAOYSA-N 1 3 252.789 2.901 40 0 CFABHO Cc1ccc(C[N@@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)o1 ZINC000096054132 185076296 /nfs/dbraw/zinc/07/62/96/185076296.db2.gz IGOGVRRMIJESEN-CVEARBPZSA-N 1 3 274.408 2.752 40 0 CFABHO Cc1ccc(C[N@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)o1 ZINC000096054132 185076298 /nfs/dbraw/zinc/07/62/98/185076298.db2.gz IGOGVRRMIJESEN-CVEARBPZSA-N 1 3 274.408 2.752 40 0 CFABHO Cc1ccc(CN2CCOC[C@@H](CC[NH+](C)C)[C@@H]2C)cc1 ZINC000306123409 540166122 /nfs/dbraw/zinc/16/61/22/540166122.db2.gz AMEUQEHCNJMTLO-FUHWJXTLSA-N 1 3 290.451 2.784 40 0 CFABHO COC[C@@H]1CC2(C[N@@H+]1C)CCN(Cc1cccs1)CC2 ZINC000096219283 375479555 /nfs/dbraw/zinc/47/95/55/375479555.db2.gz DYPWJVRILXRKKN-AWEZNQCLSA-N 1 3 294.464 2.681 40 0 CFABHO COC[C@@H]1CC2(C[N@H+]1C)CCN(Cc1cccs1)CC2 ZINC000096219283 375479558 /nfs/dbraw/zinc/47/95/58/375479558.db2.gz DYPWJVRILXRKKN-AWEZNQCLSA-N 1 3 294.464 2.681 40 0 CFABHO CC(C)CN1CCC[C@H]1c1[nH]nc2c1[C@H]([NH3+])CCC2 ZINC000242614899 382986698 /nfs/dbraw/zinc/98/66/98/382986698.db2.gz PLGZBNKQYBMNSQ-YPMHNXCESA-N 1 3 262.401 2.539 40 0 CFABHO C[C@@H](CC[C@@H]1CCCO1)[NH2+][C@@H]1CCN2CCC[C@@H]2C1 ZINC000096484329 533648959 /nfs/dbraw/zinc/64/89/59/533648959.db2.gz YBZJXKRRDPZJQF-JJXSEGSLSA-N 1 3 266.429 2.551 40 0 CFABHO [NH3+][C@@H]1CCC[C@H]1N[C@@H]1CCCC[C@@H]1OCc1ccccc1 ZINC000218885913 382791267 /nfs/dbraw/zinc/79/12/67/382791267.db2.gz BQZDRKHCINCMRB-TVFCKZIOSA-N 1 3 288.435 2.984 40 0 CFABHO Cc1ccc(CN2CCC(C[NH3+])CC2)c(Cl)c1 ZINC000235870103 348230044 /nfs/dbraw/zinc/23/00/44/348230044.db2.gz JWVGAMGXFNOUSQ-UHFFFAOYSA-N 1 3 252.789 2.819 40 0 CFABHO C1=C[C@@H]2C[C@H]1C[C@@H]2CN1CCC([NH+]2CCCC2)CC1 ZINC000197192653 539908824 /nfs/dbraw/zinc/90/88/24/539908824.db2.gz SISFUPYKHBPBII-ARFHVFGLSA-N 1 3 260.425 2.759 40 0 CFABHO C1=C[C@@H]2C[C@H]1C[C@@H]2C[NH+]1CCC(N2CCCC2)CC1 ZINC000197192653 539908827 /nfs/dbraw/zinc/90/88/27/539908827.db2.gz SISFUPYKHBPBII-ARFHVFGLSA-N 1 3 260.425 2.759 40 0 CFABHO C[NH2+]CCC1CCN(Cc2ccc(OC)cc2)CC1 ZINC000015424018 372083981 /nfs/dbraw/zinc/08/39/81/372083981.db2.gz VSLCORJPZMDQQL-UHFFFAOYSA-N 1 3 262.397 2.517 40 0 CFABHO [NH3+]CCC1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000015423972 372084056 /nfs/dbraw/zinc/08/40/56/372084056.db2.gz YXHSBFGGUNLSEE-UHFFFAOYSA-N 1 3 252.789 2.901 40 0 CFABHO C[NH2+]CCCNc1cc(C)nc2ccc(OC)cc21 ZINC000222690191 277268642 /nfs/dbraw/zinc/26/86/42/277268642.db2.gz DCBIJZYFNAWJLO-UHFFFAOYSA-N 1 3 259.353 2.573 40 0 CFABHO CCOc1ccc2nccc(NCCC[NH2+]C)c2c1 ZINC000222681658 327935317 /nfs/dbraw/zinc/93/53/17/327935317.db2.gz JAERGAFDWMOXOT-UHFFFAOYSA-N 1 3 259.353 2.655 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@@H]1CCCC[C@@H]1OCc1ccccc1 ZINC000218885770 382791262 /nfs/dbraw/zinc/79/12/62/382791262.db2.gz BQZDRKHCINCMRB-XDNAFOTISA-N 1 3 288.435 2.984 40 0 CFABHO CCc1ccc2nc(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000040175092 393540863 /nfs/dbraw/zinc/54/08/63/393540863.db2.gz GMHYYCAQTDIWNZ-UHFFFAOYSA-N 1 3 255.365 2.515 40 0 CFABHO Cc1cccc(CN2CCC3(CC([NH+](C)C)C3)CC2)n1 ZINC000096159204 375471607 /nfs/dbraw/zinc/47/16/07/375471607.db2.gz GPAVEJJFUROXRX-UHFFFAOYSA-N 1 3 273.424 2.696 40 0 CFABHO CC[NH2+][C@@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257229968 190016472 /nfs/dbraw/zinc/01/64/72/190016472.db2.gz GAEIDGGCVQFNMT-QGZVFWFLSA-N 1 3 288.435 2.810 40 0 CFABHO CC(C)[N@H+](CCN)C[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393621 393718490 /nfs/dbraw/zinc/71/84/90/393718490.db2.gz YQMGLCVNSXRXAX-GOSISDBHSA-N 1 3 289.467 2.568 40 0 CFABHO CC(C)[N@@H+](CCN)C[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000079393621 393718491 /nfs/dbraw/zinc/71/84/91/393718491.db2.gz YQMGLCVNSXRXAX-GOSISDBHSA-N 1 3 289.467 2.568 40 0 CFABHO Cc1ccc(CN2CC[C@]3(C2)C[C@H]([NH+](C)C)CCO3)s1 ZINC000096205900 375478030 /nfs/dbraw/zinc/47/80/30/375478030.db2.gz YOUVNXKOAZVNLC-GDBMZVCRSA-N 1 3 294.464 2.742 40 0 CFABHO [NH3+][C@H]1CCC[C@H]1N[C@@H]1CCCC[C@@H]1OCc1ccccc1 ZINC000218885975 382791288 /nfs/dbraw/zinc/79/12/88/382791288.db2.gz BQZDRKHCINCMRB-MLHJIOFPSA-N 1 3 288.435 2.984 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@H]1CCCC[C@H]1OCc1ccccc1 ZINC000252514272 383417141 /nfs/dbraw/zinc/41/71/41/383417141.db2.gz BQZDRKHCINCMRB-VSZNYVQBSA-N 1 3 288.435 2.984 40 0 CFABHO CN(CC(O)C[N@H+](C)C1CCCCC1)C1CCCCC1 ZINC000001669906 282379745 /nfs/dbraw/zinc/37/97/45/282379745.db2.gz KGWZBRWXCDVICQ-UHFFFAOYSA-N 1 3 282.472 2.876 40 0 CFABHO CN(CC(O)C[N@@H+](C)C1CCCCC1)C1CCCCC1 ZINC000001669906 282379747 /nfs/dbraw/zinc/37/97/47/282379747.db2.gz KGWZBRWXCDVICQ-UHFFFAOYSA-N 1 3 282.472 2.876 40 0 CFABHO CC(C)c1ccc2nccc(N3CC[NH2+]CC3)c2c1 ZINC000040175312 275751545 /nfs/dbraw/zinc/75/15/45/275751545.db2.gz RWSUBIVQWRYUBO-UHFFFAOYSA-N 1 3 255.365 2.768 40 0 CFABHO CCOc1ccc2nc(C)cc(NCCC[NH3+])c2c1 ZINC000222690628 382803377 /nfs/dbraw/zinc/80/33/77/382803377.db2.gz BQPNIXXUNAPHLT-UHFFFAOYSA-N 1 3 259.353 2.703 40 0 CFABHO COc1ccc(C[NH2+][C@H]2C[C@@H](C)N(C)C[C@@H]2C)cc1OC ZINC000012489648 393474041 /nfs/dbraw/zinc/47/40/41/393474041.db2.gz DAGGEUHIWOTDNG-GUTXKFCHSA-N 1 3 292.423 2.522 40 0 CFABHO c1cncc(CN2CCC3(CC([NH+]4CCCC4)C3)CC2)c1 ZINC000096159215 375472421 /nfs/dbraw/zinc/47/24/21/375472421.db2.gz QEZIPVOXMIZWTI-UHFFFAOYSA-N 1 3 285.435 2.922 40 0 CFABHO CC[N@H+](C)[C@@H]1COC2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000096220794 375479662 /nfs/dbraw/zinc/47/96/62/375479662.db2.gz XQEJGNDOMJOXEI-HNNXBMFYSA-N 1 3 292.423 2.663 40 0 CFABHO CC[N@@H+](C)[C@@H]1COC2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000096220794 375479667 /nfs/dbraw/zinc/47/96/67/375479667.db2.gz XQEJGNDOMJOXEI-HNNXBMFYSA-N 1 3 292.423 2.663 40 0 CFABHO [NH3+][C@H]1CC[C@H](NCc2ccccc2Br)CC1 ZINC000255189068 383478099 /nfs/dbraw/zinc/47/80/99/383478099.db2.gz NMGGEAINMBXQIL-HAQNSBGRSA-N 1 3 283.213 2.809 40 0 CFABHO C[C@H](CC[C@H]1CCCO1)[NH2+][C@@H]1CCN2CCC[C@@H]2C1 ZINC000096484332 230381111 /nfs/dbraw/zinc/38/11/11/230381111.db2.gz YBZJXKRRDPZJQF-KLHDSHLOSA-N 1 3 266.429 2.551 40 0 CFABHO C[NH+](C)C[C@@H]1CCC[C@@H]2CN(Cc3nccs3)C[C@@H]21 ZINC000096081869 185090616 /nfs/dbraw/zinc/09/06/16/185090616.db2.gz NVWVHCHLFBGUIC-BFHYXJOUSA-N 1 3 279.453 2.553 40 0 CFABHO Cc1ccc(C[NH+]2CCC3(C[C@H](N(C)C)CO3)CC2)s1 ZINC000096047918 185073057 /nfs/dbraw/zinc/07/30/57/185073057.db2.gz BPVLBPZMRIFCNK-AWEZNQCLSA-N 1 3 294.464 2.742 40 0 CFABHO COc1ccc(C[NH2+][C@H]2C[C@H](C)N(C)C[C@H]2C)cc1OC ZINC000004019249 371827812 /nfs/dbraw/zinc/82/78/12/371827812.db2.gz DAGGEUHIWOTDNG-IPYPFGDCSA-N 1 3 292.423 2.522 40 0 CFABHO Cc1cc(N2CC[NH2+]CC2)c2ccc(C)c(C)c2n1 ZINC000040175098 372779826 /nfs/dbraw/zinc/77/98/26/372779826.db2.gz CAYADTGZJJJLDX-UHFFFAOYSA-N 1 3 255.365 2.570 40 0 CFABHO CCn1cc(CN2CC[C@@H](c3cc(NC)cc(C)[nH+]3)C2)cn1 ZINC000257242834 190018745 /nfs/dbraw/zinc/01/87/45/190018745.db2.gz IEJIMPMXDSFJCZ-OAHLLOKOSA-N 1 3 299.422 2.638 40 0 CFABHO C[C@H]1[C@H](CC[NH+](C)C)COCCN1Cc1cccc(F)c1 ZINC000306127629 382452999 /nfs/dbraw/zinc/45/29/99/382452999.db2.gz GDXHGUYIBGIDSI-GOEBONIOSA-N 1 3 294.414 2.614 40 0 CFABHO C[NH+](C)[C@@H]1CCO[C@]2(CCN(Cc3ccc(F)cc3)C2)C1 ZINC000096205809 375478147 /nfs/dbraw/zinc/47/81/47/375478147.db2.gz UPTTTXSREJYWAB-IAGOWNOFSA-N 1 3 292.398 2.511 40 0 CFABHO CC[N@H+](C)[C@H]1COC2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000096220793 375479958 /nfs/dbraw/zinc/47/99/58/375479958.db2.gz XQEJGNDOMJOXEI-OAHLLOKOSA-N 1 3 292.423 2.663 40 0 CFABHO CC[N@@H+](C)[C@H]1COC2(C1)CCN(Cc1ccc(C)o1)CC2 ZINC000096220793 375479964 /nfs/dbraw/zinc/47/99/64/375479964.db2.gz XQEJGNDOMJOXEI-OAHLLOKOSA-N 1 3 292.423 2.663 40 0 CFABHO CCn1cc(CN2CC[C@H](c3cc(NC)cc(C)[nH+]3)C2)cn1 ZINC000257242833 190018938 /nfs/dbraw/zinc/01/89/38/190018938.db2.gz IEJIMPMXDSFJCZ-HNNXBMFYSA-N 1 3 299.422 2.638 40 0 CFABHO Cc1cc(C)c2nc(C)cc(N3CC[NH2+]CC3)c2c1 ZINC000040175100 134426614 /nfs/dbraw/zinc/42/66/14/134426614.db2.gz HTNLSRYLTJAEBW-UHFFFAOYSA-N 1 3 255.365 2.570 40 0 CFABHO Clc1ccccc1OCCCC[N@@H+]1CCCNCC1 ZINC000067799503 374004088 /nfs/dbraw/zinc/00/40/88/374004088.db2.gz HLJRCLKMSPNCEW-UHFFFAOYSA-N 1 3 282.815 2.794 40 0 CFABHO Clc1ccccc1OCCCC[N@H+]1CCCNCC1 ZINC000067799503 374004098 /nfs/dbraw/zinc/00/40/98/374004098.db2.gz HLJRCLKMSPNCEW-UHFFFAOYSA-N 1 3 282.815 2.794 40 0 CFABHO c1cncc(CN2CCC3(C2)CC[NH+](CC2CC2)CC3)c1 ZINC000096157414 375469928 /nfs/dbraw/zinc/46/99/28/375469928.db2.gz OFKOSVBOPGEQFB-UHFFFAOYSA-N 1 3 285.435 2.780 40 0 CFABHO c1ccc(CN2CCC3(CC[N@@H+](CC4CC4)C3)CC2)nc1 ZINC000096157565 375470705 /nfs/dbraw/zinc/47/07/05/375470705.db2.gz FNFUUKRHZKJDBF-UHFFFAOYSA-N 1 3 285.435 2.780 40 0 CFABHO c1ccc(CN2CCC3(CC[N@H+](CC4CC4)C3)CC2)nc1 ZINC000096157565 375470710 /nfs/dbraw/zinc/47/07/10/375470710.db2.gz FNFUUKRHZKJDBF-UHFFFAOYSA-N 1 3 285.435 2.780 40 0 CFABHO [NH3+][C@H]1CCC[C@@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218886169 382791315 /nfs/dbraw/zinc/79/13/15/382791315.db2.gz VSMZIVJWKZRLRD-JONQDZQNSA-N 1 3 266.429 2.726 40 0 CFABHO Cc1ccc(C[NH+]2CCC3(C[C@@H](N(C)C)CO3)CC2)s1 ZINC000096047919 185073062 /nfs/dbraw/zinc/07/30/62/185073062.db2.gz BPVLBPZMRIFCNK-CQSZACIVSA-N 1 3 294.464 2.742 40 0 CFABHO CC(C)[N@H+](C)C[C@H]1C[C@@H]2CN(Cc3cccs3)C[C@@H]2O1 ZINC000096100358 185097867 /nfs/dbraw/zinc/09/78/67/185097867.db2.gz FWGTZXDWLHZEEG-FMKPAKJESA-N 1 3 294.464 2.678 40 0 CFABHO CC(C)[N@@H+](C)C[C@H]1C[C@@H]2CN(Cc3cccs3)C[C@@H]2O1 ZINC000096100358 185097869 /nfs/dbraw/zinc/09/78/69/185097869.db2.gz FWGTZXDWLHZEEG-FMKPAKJESA-N 1 3 294.464 2.678 40 0 CFABHO COc1ccc(C[NH2+][C@H]2C[C@@H](C)N(C)C[C@H]2C)cc1OC ZINC000004019248 371827292 /nfs/dbraw/zinc/82/72/92/371827292.db2.gz DAGGEUHIWOTDNG-NFAWXSAZSA-N 1 3 292.423 2.522 40 0 CFABHO Cc1cnc(C2(C)CCN(C3CC[NH+](C)CC3)CC2)s1 ZINC000257331273 190035770 /nfs/dbraw/zinc/03/57/70/190035770.db2.gz XSCJBAJPCHTXJM-UHFFFAOYSA-N 1 3 293.480 2.899 40 0 CFABHO COc1ccc(C[N@@H+]2CCC[C@]3(CCN(C)C3)C2)cc1 ZINC000096268544 375483623 /nfs/dbraw/zinc/48/36/23/375483623.db2.gz NHFAWALQZBGJNW-QGZVFWFLSA-N 1 3 274.408 2.613 40 0 CFABHO COc1ccc(C[N@H+]2CCC[C@]3(CCN(C)C3)C2)cc1 ZINC000096268544 375483627 /nfs/dbraw/zinc/48/36/27/375483627.db2.gz NHFAWALQZBGJNW-QGZVFWFLSA-N 1 3 274.408 2.613 40 0 CFABHO CC(C)CN1CCC[C@@H]1c1[nH]nc2c1[C@@H]([NH3+])CCC2 ZINC000096515799 393836477 /nfs/dbraw/zinc/83/64/77/393836477.db2.gz PLGZBNKQYBMNSQ-WCQYABFASA-N 1 3 262.401 2.539 40 0 CFABHO CCc1cccc2c(N3CC[NH2+]CC3)cc(C)nc12 ZINC000040175090 273771617 /nfs/dbraw/zinc/77/16/17/273771617.db2.gz RFYMUWYAFLCCRA-UHFFFAOYSA-N 1 3 255.365 2.515 40 0 CFABHO c1cc(CN2C[C@@H]3C[N@H+](CC4CC4)CC[C@@H]3C2)cs1 ZINC000096054130 185076606 /nfs/dbraw/zinc/07/66/06/185076606.db2.gz GWLOAMKJLDNZLF-CVEARBPZSA-N 1 3 276.449 2.912 40 0 CFABHO c1cc(CN2C[C@@H]3C[N@@H+](CC4CC4)CC[C@@H]3C2)cs1 ZINC000096054130 185076607 /nfs/dbraw/zinc/07/66/07/185076607.db2.gz GWLOAMKJLDNZLF-CVEARBPZSA-N 1 3 276.449 2.912 40 0 CFABHO c1cc(C[N@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cs1 ZINC000096054130 185076609 /nfs/dbraw/zinc/07/66/09/185076609.db2.gz GWLOAMKJLDNZLF-CVEARBPZSA-N 1 3 276.449 2.912 40 0 CFABHO c1cc(C[N@@H+]2C[C@H]3CCN(CC4CC4)C[C@H]3C2)cs1 ZINC000096054130 185076611 /nfs/dbraw/zinc/07/66/11/185076611.db2.gz GWLOAMKJLDNZLF-CVEARBPZSA-N 1 3 276.449 2.912 40 0 CFABHO CCOc1cc(CN2CCC(CC[NH2+]C)CC2)ccc1O ZINC000015424032 372083358 /nfs/dbraw/zinc/08/33/58/372083358.db2.gz KMXZYOAMHOXTPO-UHFFFAOYSA-N 1 3 292.423 2.612 40 0 CFABHO [NH3+][C@H]1CCC[C@@H]1N[C@@H]1CCCC[C@@H]1OCc1ccccc1 ZINC000218885844 382791300 /nfs/dbraw/zinc/79/13/00/382791300.db2.gz BQZDRKHCINCMRB-FJIDUMEYSA-N 1 3 288.435 2.984 40 0 CFABHO C[C@@H](CC[C@H]1CCCO1)[NH2+][C@@H]1CCN2CCC[C@@H]2C1 ZINC000096484331 533649198 /nfs/dbraw/zinc/64/91/98/533649198.db2.gz YBZJXKRRDPZJQF-ZJIFWQFVSA-N 1 3 266.429 2.551 40 0 CFABHO C[NH+](C)[C@H]1COC2(C1)CCN(Cc1ccc(F)cc1)CC2 ZINC000096047920 393814192 /nfs/dbraw/zinc/81/41/92/393814192.db2.gz RCZATEDKRQORCC-MRXNPFEDSA-N 1 3 292.398 2.511 40 0 CFABHO C[NH+](C)C[C@H]1CCC[C@]2(CCN(Cc3cccs3)C2)O1 ZINC000096216597 375480189 /nfs/dbraw/zinc/48/01/89/375480189.db2.gz KQTQVFAYTSCMQV-GDBMZVCRSA-N 1 3 294.464 2.823 40 0 CFABHO COc1ccc(C[N@@H+]2CCC[C@@]3(CCN(C)C3)C2)cc1 ZINC000096268545 375484248 /nfs/dbraw/zinc/48/42/48/375484248.db2.gz NHFAWALQZBGJNW-KRWDZBQOSA-N 1 3 274.408 2.613 40 0 CFABHO COc1ccc(C[N@H+]2CCC[C@@]3(CCN(C)C3)C2)cc1 ZINC000096268545 375484251 /nfs/dbraw/zinc/48/42/51/375484251.db2.gz NHFAWALQZBGJNW-KRWDZBQOSA-N 1 3 274.408 2.613 40 0 CFABHO c1cncc(C[N@H+]2CCCC23CCN(CC2CC2)CC3)c1 ZINC000096049321 185072782 /nfs/dbraw/zinc/07/27/82/185072782.db2.gz VCJKBWBWWOIHOT-UHFFFAOYSA-N 1 3 285.435 2.922 40 0 CFABHO c1cncc(C[N@@H+]2CCCC23CCN(CC2CC2)CC3)c1 ZINC000096049321 185072784 /nfs/dbraw/zinc/07/27/84/185072784.db2.gz VCJKBWBWWOIHOT-UHFFFAOYSA-N 1 3 285.435 2.922 40 0 CFABHO Cc1cc(N2CC[NH2+]CC2)c2c(C)ccc(C)c2n1 ZINC000040175102 372780333 /nfs/dbraw/zinc/78/03/33/372780333.db2.gz DDMQGUIRSXJFMK-UHFFFAOYSA-N 1 3 255.365 2.570 40 0 CFABHO CC[NH2+][C@H]1CCOC2(CCN(Cc3ccccc3)CC2)C1 ZINC000257229967 190016488 /nfs/dbraw/zinc/01/64/88/190016488.db2.gz GAEIDGGCVQFNMT-KRWDZBQOSA-N 1 3 288.435 2.810 40 0 CFABHO [NH3+][C@@H]1CCC[C@@H]1N[C@H]1CCCC[C@@H]1OCc1ccccc1 ZINC000252514271 383416696 /nfs/dbraw/zinc/41/66/96/383416696.db2.gz BQZDRKHCINCMRB-OWSLCNJRSA-N 1 3 288.435 2.984 40 0 CFABHO C[NH2+]CCC1CCN(Cc2ccc(OC)c(OC)c2)CC1 ZINC000015424020 170665895 /nfs/dbraw/zinc/66/58/95/170665895.db2.gz GPTTWNNGLLKTGO-UHFFFAOYSA-N 1 3 292.423 2.525 40 0 CFABHO CC(C)[N@H+](CCN)C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393626 374608327 /nfs/dbraw/zinc/60/83/27/374608327.db2.gz YQMGLCVNSXRXAX-SFHVURJKSA-N 1 3 289.467 2.568 40 0 CFABHO CC(C)[N@@H+](CCN)C[C@H]1CCCN(Cc2ccccc2)C1 ZINC000079393626 374608328 /nfs/dbraw/zinc/60/83/28/374608328.db2.gz YQMGLCVNSXRXAX-SFHVURJKSA-N 1 3 289.467 2.568 40 0 CFABHO [NH3+][C@H]1CCC[C@H]1N[C@@H]1CCCC[C@@H]1OC1CCCC1 ZINC000218886334 382791294 /nfs/dbraw/zinc/79/12/94/382791294.db2.gz VSMZIVJWKZRLRD-JJXSEGSLSA-N 1 3 266.429 2.726 40 0 CFABHO [NH3+]CCCCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000001562717 371680705 /nfs/dbraw/zinc/68/07/05/371680705.db2.gz RNPZBNMJXOZPHY-UHFFFAOYSA-N 1 3 295.858 2.981 40 0 CFABHO C[NH2+]CCC1CCN(Cc2ccccc2OC)CC1 ZINC000020133870 171022044 /nfs/dbraw/zinc/02/20/44/171022044.db2.gz JDDITIGPCXZYOT-UHFFFAOYSA-N 1 3 262.397 2.517 40 0 CFABHO