smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccccc1C[NH+]1CCC(O)CC1 ZINC000016662932 183301320 /nfs/dbraw/zinc/30/13/20/183301320.db2.gz WCWYOUXUAODHQY-UHFFFAOYSA-N 0 3 207.273 1.349 50 10 BDCAHN COc1cccc(CN2CCN(C)CC2)c1O ZINC000019359755 175259228 /nfs/dbraw/zinc/25/92/28/175259228.db2.gz NYTXUTWIFKJTSG-UHFFFAOYSA-N 0 3 236.315 1.148 50 10 BDCAHN COc1ccc(C[NH+]2CCC(O)CC2)c([O-])c1 ZINC000004988569 635177376 /nfs/dbraw/zinc/17/73/76/635177376.db2.gz JCZGPEPLMRLJFL-UHFFFAOYSA-N 0 3 237.299 1.358 50 10 BDCAHN [O-]c1ccccc1C[NH2+]C[C@@H]1CCCO1 ZINC000000819558 183303199 /nfs/dbraw/zinc/30/31/99/183303199.db2.gz XCYNNUVNWMBQHV-NSHDSACASA-N 0 3 207.273 1.661 50 10 BDCAHN O=C1OCCN1N=[N+]([O-])c1ccccc1 ZINC000008775350 384218347 /nfs/dbraw/zinc/21/83/47/384218347.db2.gz QOKROYWKMVTYGK-BENRWUELSA-N 0 3 207.189 1.648 50 10 BDCAHN O=C1OCCN1[N-][N+](=O)c1ccccc1 ZINC000008775350 384218351 /nfs/dbraw/zinc/21/83/51/384218351.db2.gz QOKROYWKMVTYGK-BENRWUELSA-N 0 3 207.189 1.648 50 10 BDCAHN CC(C)[C@@H]1CNCC[N@@H+]1Cc1ccccc1[O-] ZINC000072233405 344519258 /nfs/dbraw/zinc/51/92/58/344519258.db2.gz PTRADNMFWMJWBG-ZDUSSCGKSA-N 0 3 234.343 1.822 50 10 BDCAHN CC(C)[C@@H]1CNCC[N@H+]1Cc1ccccc1[O-] ZINC000072233405 344519260 /nfs/dbraw/zinc/51/92/60/344519260.db2.gz PTRADNMFWMJWBG-ZDUSSCGKSA-N 0 3 234.343 1.822 50 10 BDCAHN COCCOc1ccc(N2CCNCC2)cc1 ZINC000035650783 132338880 /nfs/dbraw/zinc/33/88/80/132338880.db2.gz NTVPCGYHMHFTNW-UHFFFAOYSA-N 0 3 236.315 1.121 50 10 BDCAHN CN1CCC[N@H+](Cc2ccccc2[O-])CC1 ZINC000019823775 173017788 /nfs/dbraw/zinc/01/77/88/173017788.db2.gz FYBRWIJNOARTBV-UHFFFAOYSA-N 0 3 220.316 1.530 50 10 BDCAHN CN1CCC[N@@H+](Cc2ccccc2[O-])CC1 ZINC000019823775 173017789 /nfs/dbraw/zinc/01/77/89/173017789.db2.gz FYBRWIJNOARTBV-UHFFFAOYSA-N 0 3 220.316 1.530 50 10 BDCAHN C[S@](=O)CCNCc1ccc2c(c1)CCO2 ZINC000072286929 385003555 /nfs/dbraw/zinc/00/35/55/385003555.db2.gz XROBFRHCVBNVKW-MRXNPFEDSA-N 0 3 239.340 1.090 50 10 BDCAHN C[C@@H]1CN(c2ccc(N)cc2)CCN1C ZINC000056979818 132365602 /nfs/dbraw/zinc/36/56/02/132365602.db2.gz OCGBBJFKEQEASN-SNVBAGLBSA-N 0 3 205.305 1.409 50 10 BDCAHN Nc1ccc(CN2CCSCC2)cc1 ZINC000020256963 342978988 /nfs/dbraw/zinc/97/89/88/342978988.db2.gz KCEPOOYWVQZKEV-UHFFFAOYSA-N 0 3 208.330 1.818 50 10 BDCAHN CC(=O)Nc1ccc([O-])c(C[NH+](C)C)c1 ZINC000001760444 187301666 /nfs/dbraw/zinc/30/16/66/187301666.db2.gz IUVBAHXLBOTWMB-UHFFFAOYSA-N 0 3 208.261 1.412 50 10 BDCAHN CCN(CC)c1ccc(CNCCC(N)=O)cc1 ZINC000019736880 384535567 /nfs/dbraw/zinc/53/55/67/384535567.db2.gz WEBTUTGDUSYFRQ-UHFFFAOYSA-N 0 3 249.358 1.498 50 10 BDCAHN CN1CCN(Cc2ccc(N)cc2)CC1 ZINC000019702804 173087818 /nfs/dbraw/zinc/08/78/18/173087818.db2.gz NIXCVBFXLJWUTC-UHFFFAOYSA-N 0 3 205.305 1.016 50 10 BDCAHN COc1cccc([C@@H]2NCCc3nc[nH]c32)c1O ZINC000065461172 175291039 /nfs/dbraw/zinc/29/10/39/175291039.db2.gz VUVZMLWRTUPTGS-NSHDSACASA-N 0 3 245.282 1.359 50 10 BDCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](O)C1 ZINC000008380209 183302111 /nfs/dbraw/zinc/30/21/11/183302111.db2.gz LUGQSRBKZKVHGU-NSHDSACASA-N 0 3 207.273 1.349 50 10 BDCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](O)C1 ZINC000008380209 183302116 /nfs/dbraw/zinc/30/21/16/183302116.db2.gz LUGQSRBKZKVHGU-NSHDSACASA-N 0 3 207.273 1.349 50 10 BDCAHN CN1CCN(CCc2ccc(N)cc2)CC1 ZINC000019623913 173082894 /nfs/dbraw/zinc/08/28/94/173082894.db2.gz BKUWHZDNFSRARB-UHFFFAOYSA-N 0 3 219.332 1.059 50 10 BDCAHN COc1cccc(C[N@H+](C)C[C@@H](C)O)c1[O-] ZINC000130795118 175254617 /nfs/dbraw/zinc/25/46/17/175254617.db2.gz BQRGPMOIFGOLQC-SECBINFHSA-N 0 3 225.288 1.213 50 10 BDCAHN COc1cccc(C[N@@H+](C)C[C@@H](C)O)c1[O-] ZINC000130795118 175254619 /nfs/dbraw/zinc/25/46/19/175254619.db2.gz BQRGPMOIFGOLQC-SECBINFHSA-N 0 3 225.288 1.213 50 10 BDCAHN [O-]c1ccc(F)cc1C[NH2+]C[C@H]1CCCO1 ZINC000083353907 183275575 /nfs/dbraw/zinc/27/55/75/183275575.db2.gz MPOZDENTUAXJQX-LLVKDONJSA-N 0 3 225.263 1.800 50 10 BDCAHN Cc1cccc([C@H]2NCCc3nc[nH]c32)c1O ZINC000065497687 179205520 /nfs/dbraw/zinc/20/55/20/179205520.db2.gz FHBLEQKPXVRERF-LLVKDONJSA-N 0 3 229.283 1.659 50 10 BDCAHN C[C@]12CC(=O)N[C@H]1[NH2+][C@@H](c1ccccc1[O-])C2 ZINC000004108651 384042340 /nfs/dbraw/zinc/04/23/40/384042340.db2.gz CXOFBNWHNGDDJG-WQAKAFBOSA-N 0 3 232.283 1.279 50 10 BDCAHN COc1ccc(N2CCNCC2)cc1OC ZINC000004244745 536705286 /nfs/dbraw/zinc/70/52/86/536705286.db2.gz XYJCQRIUCCQSKC-UHFFFAOYSA-N 0 3 222.288 1.113 50 10 BDCAHN COc1ccc(N2CCNCC2)cc1F ZINC000007275964 536705644 /nfs/dbraw/zinc/70/56/44/536705644.db2.gz PAJHHDMCTITZEM-UHFFFAOYSA-N 0 3 210.252 1.244 50 10 BDCAHN CCN1CCN(Cc2ccc(N(C)C)cc2)CC1 ZINC000019362365 342946763 /nfs/dbraw/zinc/94/67/63/342946763.db2.gz VMHXSKKIIPIJBK-UHFFFAOYSA-N 0 3 247.386 1.890 50 10 BDCAHN CC(C)[C@H]1CNCC[N@@H+]1Cc1ccccc1[O-] ZINC000072233406 344519343 /nfs/dbraw/zinc/51/93/43/344519343.db2.gz PTRADNMFWMJWBG-CYBMUJFWSA-N 0 3 234.343 1.822 50 10 BDCAHN CC(C)[C@H]1CNCC[N@H+]1Cc1ccccc1[O-] ZINC000072233406 344519345 /nfs/dbraw/zinc/51/93/45/344519345.db2.gz PTRADNMFWMJWBG-CYBMUJFWSA-N 0 3 234.343 1.822 50 10 BDCAHN [NH3+][C@H]1CCCN(Cc2ccccc2[O-])C1 ZINC000038539476 348711934 /nfs/dbraw/zinc/71/19/34/348711934.db2.gz JXYXDWHJIBGHSV-NSHDSACASA-N 0 3 206.289 1.315 50 10 BDCAHN CN1CCN(Cc2ccccc2O)CC1 ZINC000019359484 173090555 /nfs/dbraw/zinc/09/05/55/173090555.db2.gz OBHRMGXZZMKBMC-UHFFFAOYSA-N 0 3 206.289 1.140 50 10 BDCAHN c1cnn(CCNCc2ccc3c(c2)CCO3)c1 ZINC000042351621 361983845 /nfs/dbraw/zinc/98/38/45/361983845.db2.gz ZNINGENZUYWBFP-UHFFFAOYSA-N 0 3 243.310 1.608 50 10 BDCAHN CCN1CCN(CCOc2ccc(N)cc2)CC1 ZINC000019201466 342943360 /nfs/dbraw/zinc/94/33/60/342943360.db2.gz CBIUHNVXMPGTQP-UHFFFAOYSA-N 0 3 249.358 1.285 50 10 BDCAHN CN1CCC(Nc2ccc(N)cc2)CC1 ZINC000036075389 188112823 /nfs/dbraw/zinc/11/28/23/188112823.db2.gz YOPVGZXLNXEQPU-UHFFFAOYSA-N 0 3 205.305 1.775 50 10 BDCAHN [NH3+]CCNCc1cc(Cl)cc(Cl)c1[O-] ZINC000037712497 181396261 /nfs/dbraw/zinc/39/62/61/181396261.db2.gz CBHOZLSOMBNGMR-UHFFFAOYSA-N 0 3 235.114 1.747 50 10 BDCAHN CN1CCN(Cc2ccc(Cl)cc2O)CC1 ZINC000258239602 173088865 /nfs/dbraw/zinc/08/88/65/173088865.db2.gz ZOVMOKHUPAZNGJ-UHFFFAOYSA-N 0 3 240.734 1.793 50 10 BDCAHN [NH3+][C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000041027864 343412646 /nfs/dbraw/zinc/41/26/46/343412646.db2.gz UHPPSCWPDXDGGW-LLVKDONJSA-N 0 3 240.734 1.969 50 10 BDCAHN Cc1cccc(C[N@@H+](C)C[C@H](C)O)c1[O-] ZINC000130824528 179065772 /nfs/dbraw/zinc/06/57/72/179065772.db2.gz TZPVPRBJRJDMNT-JTQLQIEISA-N 0 3 209.289 1.513 50 10 BDCAHN Cc1cccc(C[N@H+](C)C[C@H](C)O)c1[O-] ZINC000130824528 179065774 /nfs/dbraw/zinc/06/57/74/179065774.db2.gz TZPVPRBJRJDMNT-JTQLQIEISA-N 0 3 209.289 1.513 50 10 BDCAHN c1cc2c(cc1N1CCCC1)CNCCO2 ZINC000169676875 183369677 /nfs/dbraw/zinc/36/96/77/183369677.db2.gz KDIYKACWKDAHJS-UHFFFAOYSA-N 0 3 218.300 1.769 50 10 BDCAHN CCN(CC)c1ccc(CNCCO)cc1 ZINC000006869689 384169195 /nfs/dbraw/zinc/16/91/95/384169195.db2.gz OXGMRGRBCGDCQJ-UHFFFAOYSA-N 0 3 222.332 1.615 50 10 BDCAHN O=C1OCCN1[N-][N+](=O)c1ccccc1 ZINC000225442705 384293492 /nfs/dbraw/zinc/29/34/92/384293492.db2.gz IPYICOGGVXPNDM-UHFFFAOYSA-N 0 3 208.197 1.539 50 10 BDCAHN c1cc2c(cc1N1CCOCC1)CNCCO2 ZINC000165250908 387853700 /nfs/dbraw/zinc/85/37/00/387853700.db2.gz ZTRLLPCTDAKZLF-UHFFFAOYSA-N 0 3 234.299 1.005 50 10 BDCAHN CN(C)c1ccc(CN2CCN(C)CC2)cc1 ZINC000019362314 173086217 /nfs/dbraw/zinc/08/62/17/173086217.db2.gz GTWJUURZOSEDLI-UHFFFAOYSA-N 0 3 233.359 1.500 50 10 BDCAHN COc1cccc(C[NH2+]C[C@@H]2CCCO2)c1[O-] ZINC000019963574 175264671 /nfs/dbraw/zinc/26/46/71/175264671.db2.gz NEMILAVSJGVYEH-NSHDSACASA-N 0 3 237.299 1.669 50 10 BDCAHN [NH3+][C@H]1CCCN(Cc2cc(F)ccc2[O-])C1 ZINC000219533749 527400693 /nfs/dbraw/zinc/40/06/93/527400693.db2.gz PZZYORFKPRMFDB-NSHDSACASA-N 0 3 224.279 1.454 50 10 BDCAHN CN(C)c1ccc(CN2CCC[C@H](O)C2)cc1 ZINC000000238078 342680924 /nfs/dbraw/zinc/68/09/24/342680924.db2.gz APAWBOUGMPJQKM-AWEZNQCLSA-N 0 3 234.343 1.709 50 10 BDCAHN CN1CCC(Oc2ccc(N)cc2)CC1 ZINC000002538750 342723413 /nfs/dbraw/zinc/72/34/13/342723413.db2.gz CIVRCZPEYZHQDI-UHFFFAOYSA-N 0 3 206.289 1.742 50 10 BDCAHN Nc1ccc(CN2CCC(O)CC2)cc1 ZINC000022166761 343042832 /nfs/dbraw/zinc/04/28/32/343042832.db2.gz YHULNZHMWVPUQK-UHFFFAOYSA-N 0 3 206.289 1.226 50 10 BDCAHN [O-]c1ccccc1C[NH2+]C[C@H]1CCCO1 ZINC000003278079 183303328 /nfs/dbraw/zinc/30/33/28/183303328.db2.gz XCYNNUVNWMBQHV-LLVKDONJSA-N 0 3 207.273 1.661 50 10 BDCAHN Nc1ccc(CN2CCC(CO)CC2)cc1 ZINC000036882933 343326251 /nfs/dbraw/zinc/32/62/51/343326251.db2.gz ZWVNZSBNYYVKIM-UHFFFAOYSA-N 0 3 220.316 1.473 50 10 BDCAHN [O-]c1ccc(-c2csc3[n+]2CCN3)cc1O ZINC000033760400 183264803 /nfs/dbraw/zinc/26/48/03/183264803.db2.gz DFKSLAHGEOVWTN-UHFFFAOYSA-O 0 3 235.288 1.539 50 10 BDCAHN C[C@]12CC(=O)N[C@@H]1[NH2+][C@H](c1ccccc1[O-])C2 ZINC000252427708 385648196 /nfs/dbraw/zinc/64/81/96/385648196.db2.gz CXOFBNWHNGDDJG-XDTLVQLUSA-N 0 3 232.283 1.279 50 10 BDCAHN CN(C)c1ccc(CN2CCC[C@@H](O)C2)cc1 ZINC000000238073 342680884 /nfs/dbraw/zinc/68/08/84/342680884.db2.gz APAWBOUGMPJQKM-CQSZACIVSA-N 0 3 234.343 1.709 50 10 BDCAHN [NH3+][C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000041027863 343412311 /nfs/dbraw/zinc/41/23/11/343412311.db2.gz UHPPSCWPDXDGGW-NSHDSACASA-N 0 3 240.734 1.969 50 10 BDCAHN CCOc1ccc(N2CCNCC2)cc1 ZINC000001641641 535735010 /nfs/dbraw/zinc/73/50/10/535735010.db2.gz DPEWTQJUUDLJNX-UHFFFAOYSA-N 0 3 206.289 1.495 50 10 BDCAHN CCN1CCN(Cc2ccc(N)cc2)CC1 ZINC000019528218 342951514 /nfs/dbraw/zinc/95/15/14/342951514.db2.gz VVTIATCVLPUOPW-UHFFFAOYSA-N 0 3 219.332 1.406 50 10 BDCAHN COCC[NH2+]Cc1cccc(OC)c1[O-] ZINC000004700250 174335797 /nfs/dbraw/zinc/33/57/97/174335797.db2.gz KPPQBZJKUBPMLL-UHFFFAOYSA-N 0 3 211.261 1.137 50 10 BDCAHN C[C@]12CC(=O)N[C@H]1[NH2+][C@H](c1ccccc1[O-])C2 ZINC000004108653 384041014 /nfs/dbraw/zinc/04/10/14/384041014.db2.gz CXOFBNWHNGDDJG-BIMULSAOSA-N 0 3 232.283 1.279 50 10 BDCAHN C[C@@H](O)C[N@H+](C)Cc1cc(F)ccc1[O-] ZINC000130644175 388588746 /nfs/dbraw/zinc/58/87/46/388588746.db2.gz CYUZUBLFISSENU-MRVPVSSYSA-N 0 3 213.252 1.344 50 10 BDCAHN C[C@@H](O)C[N@@H+](C)Cc1cc(F)ccc1[O-] ZINC000130644175 388588747 /nfs/dbraw/zinc/58/87/47/388588747.db2.gz CYUZUBLFISSENU-MRVPVSSYSA-N 0 3 213.252 1.344 50 10 BDCAHN COCCNCc1ccc(N(C)C)cc1 ZINC000004676810 174335557 /nfs/dbraw/zinc/33/55/57/174335557.db2.gz NTEJVGOBQCWKHS-UHFFFAOYSA-N 0 3 208.305 1.489 50 10 BDCAHN COc1ccc(CN2CCN(C)CC2)c(O)c1 ZINC000022455276 175099542 /nfs/dbraw/zinc/09/95/42/175099542.db2.gz DMGIMUWBHPSJIP-UHFFFAOYSA-N 0 3 236.315 1.148 50 10 BDCAHN OCCNCc1ccc(N2CCCC2)cc1 ZINC000002178153 342716728 /nfs/dbraw/zinc/71/67/28/342716728.db2.gz SQVKHDHLEOWGKZ-UHFFFAOYSA-N 0 3 220.316 1.369 50 10 BDCAHN CN1CCN(CCCOc2ccc(N)cc2)CC1 ZINC000019731937 173080511 /nfs/dbraw/zinc/08/05/11/173080511.db2.gz AHACBCCMXMDLCU-UHFFFAOYSA-N 0 3 249.358 1.285 50 10 BDCAHN COc1ccc(O)c(CN2CCN(C)CC2)c1 ZINC000019609017 175157763 /nfs/dbraw/zinc/15/77/63/175157763.db2.gz AHHPNWCOAPGCGA-UHFFFAOYSA-N 0 3 236.315 1.148 50 10 BDCAHN COc1cccc(C[NH+]2CCCC2)c1[O-] ZINC000004690698 175257252 /nfs/dbraw/zinc/25/72/52/175257252.db2.gz OEOCZCVCBBGENC-UHFFFAOYSA-N 0 3 207.273 1.997 50 10 BDCAHN N=C(N)c1cc(Sc2nccs2)ccn1 ZINC000061814731 181193925 /nfs/dbraw/zinc/19/39/25/181193925.db2.gz UEVOLAXAFOMFRA-UHFFFAOYSA-N 0 3 236.325 1.973 50 10 BDCAHN CN1CCN(Cc2c(O)cccc2Cl)CC1 ZINC000154404438 173086022 /nfs/dbraw/zinc/08/60/22/173086022.db2.gz YUOBQFSHPYZTJB-UHFFFAOYSA-N 0 3 240.734 1.793 50 10 BDCAHN COc1cccc([C@H]2NCCc3nc[nH]c32)c1O ZINC000065461171 175296912 /nfs/dbraw/zinc/29/69/12/175296912.db2.gz VUVZMLWRTUPTGS-LLVKDONJSA-N 0 3 245.282 1.359 50 10 BDCAHN CCN1CCN(c2ccc(N)cc2)CC1 ZINC000000530859 342689404 /nfs/dbraw/zinc/68/94/04/342689404.db2.gz KEPUOYACJXZYTQ-UHFFFAOYSA-N 0 3 205.305 1.411 50 10 BDCAHN [O-]c1ccccc1C[NH2+]CCN1CCCC1 ZINC000020126796 183303947 /nfs/dbraw/zinc/30/39/47/183303947.db2.gz DCKBHFARUCKTTD-UHFFFAOYSA-N 0 3 220.316 1.578 50 10 BDCAHN CC(C)N1CCN(c2ccc(N)cc2)CC1 ZINC000008030937 132318535 /nfs/dbraw/zinc/31/85/35/132318535.db2.gz CRLKNBUQRZOYSE-UHFFFAOYSA-N 0 3 219.332 1.799 50 10 BDCAHN Nc1ccc(N2CCN(C3CC3)CC2)cc1 ZINC000011756034 132320449 /nfs/dbraw/zinc/32/04/49/132320449.db2.gz BNJJOUMQLDDFMK-UHFFFAOYSA-N 0 3 217.316 1.553 50 10 BDCAHN [NH3+][C@@H]1CCCN(Cc2cc(F)ccc2[O-])C1 ZINC000219533679 527348032 /nfs/dbraw/zinc/34/80/32/527348032.db2.gz PZZYORFKPRMFDB-LLVKDONJSA-N 0 3 224.279 1.454 50 10 BDCAHN CC(=O)Nc1ccc([O-])c(C[NH+]2CCCC2)c1 ZINC000002578068 342725311 /nfs/dbraw/zinc/72/53/11/342725311.db2.gz WYNGTNMOLJOLHQ-UHFFFAOYSA-N 0 3 234.299 1.946 50 10 BDCAHN CCN1CC[C@H](Oc2ccc(N)cc2)C1 ZINC000039101089 170022978 /nfs/dbraw/zinc/02/29/78/170022978.db2.gz XWRKRSUTFXAMKT-LBPRGKRZSA-N 0 3 206.289 1.742 50 10 BDCAHN COc1cccc(CN2CCC[C@@H](O)C2)c1O ZINC000004988147 175258651 /nfs/dbraw/zinc/25/86/51/175258651.db2.gz ZHVNIVOWGCSECK-LLVKDONJSA-N 0 3 237.299 1.358 50 10 BDCAHN COc1cccc(C[NH2+]C[C@H]2CCCO2)c1[O-] ZINC000019963575 175265860 /nfs/dbraw/zinc/26/58/60/175265860.db2.gz NEMILAVSJGVYEH-LLVKDONJSA-N 0 3 237.299 1.669 50 10 BDCAHN COc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000004132208 536703900 /nfs/dbraw/zinc/70/39/00/536703900.db2.gz DUBKMKNZGRREBZ-UHFFFAOYSA-N 0 3 237.259 1.013 50 10 BDCAHN CN(C)c1ccc(CN2CCC(O)CC2)cc1 ZINC000000202031 342680061 /nfs/dbraw/zinc/68/00/61/342680061.db2.gz CUQDHDQGBGRVEK-UHFFFAOYSA-N 0 3 234.343 1.709 50 10 BDCAHN Cc1cccc([C@@H]2NCCc3nc[nH]c32)c1O ZINC000065497691 191001647 /nfs/dbraw/zinc/00/16/47/191001647.db2.gz FHBLEQKPXVRERF-NSHDSACASA-N 0 3 229.283 1.659 50 10 BDCAHN C[S@@](=O)CCNCc1ccc2c(c1)CCO2 ZINC000072286928 384073024 /nfs/dbraw/zinc/07/30/24/384073024.db2.gz XROBFRHCVBNVKW-INIZCTEOSA-N 0 3 239.340 1.090 50 10 BDCAHN C[C@H]1CN(c2ccc(N)cc2)CCN1C ZINC000056979819 132365680 /nfs/dbraw/zinc/36/56/80/132365680.db2.gz OCGBBJFKEQEASN-JTQLQIEISA-N 0 3 205.305 1.409 50 10 BDCAHN COc1cccc(C[N@H+](C)C[C@H](C)O)c1[O-] ZINC000130794938 175254780 /nfs/dbraw/zinc/25/47/80/175254780.db2.gz BQRGPMOIFGOLQC-VIFPVBQESA-N 0 3 225.288 1.213 50 10 BDCAHN COc1cccc(C[N@@H+](C)C[C@H](C)O)c1[O-] ZINC000130794938 175254782 /nfs/dbraw/zinc/25/47/82/175254782.db2.gz BQRGPMOIFGOLQC-VIFPVBQESA-N 0 3 225.288 1.213 50 10 BDCAHN Nc1ccc(CCN2CCSCC2)cc1 ZINC000020257439 342979185 /nfs/dbraw/zinc/97/91/85/342979185.db2.gz QLEWSVVVLAMGRE-UHFFFAOYSA-N 0 3 222.357 1.860 50 10 BDCAHN CC(C)(CO)NCc1ccc2c(c1)CCO2 ZINC000037362917 363155116 /nfs/dbraw/zinc/15/51/16/363155116.db2.gz TVTZTMUHODRMGF-UHFFFAOYSA-N 0 3 221.300 1.482 50 10 BDCAHN COc1cccc(CN2CCC[C@H](O)C2)c1O ZINC000004988144 175259204 /nfs/dbraw/zinc/25/92/04/175259204.db2.gz ZHVNIVOWGCSECK-NSHDSACASA-N 0 3 237.299 1.358 50 10 BDCAHN COc1ccc(N2CCN[C@H](C)C2)cc1 ZINC000016944686 536705933 /nfs/dbraw/zinc/70/59/33/536705933.db2.gz IYVXIVANRDSBDT-SNVBAGLBSA-N 0 3 206.289 1.493 50 10 BDCAHN CN(c1ccc(N)cc1)C1CCN(C)CC1 ZINC000019259796 342944496 /nfs/dbraw/zinc/94/44/96/342944496.db2.gz GHNDYFMUVKHEHF-UHFFFAOYSA-N 0 3 219.332 1.799 50 10 BDCAHN Cc1cccc(C[N@@H+](C)C[C@@H](C)O)c1[O-] ZINC000130824316 179065280 /nfs/dbraw/zinc/06/52/80/179065280.db2.gz TZPVPRBJRJDMNT-SNVBAGLBSA-N 0 3 209.289 1.513 50 10 BDCAHN Cc1cccc(C[N@H+](C)C[C@@H](C)O)c1[O-] ZINC000130824316 179065283 /nfs/dbraw/zinc/06/52/83/179065283.db2.gz TZPVPRBJRJDMNT-SNVBAGLBSA-N 0 3 209.289 1.513 50 10 BDCAHN C[C@H](O)C[N@H+](C)Cc1cc(F)ccc1[O-] ZINC000130643969 363870305 /nfs/dbraw/zinc/87/03/05/363870305.db2.gz CYUZUBLFISSENU-QMMMGPOBSA-N 0 3 213.252 1.344 50 10 BDCAHN C[C@H](O)C[N@@H+](C)Cc1cc(F)ccc1[O-] ZINC000130643969 363870314 /nfs/dbraw/zinc/87/03/14/363870314.db2.gz CYUZUBLFISSENU-QMMMGPOBSA-N 0 3 213.252 1.344 50 10 BDCAHN [O-]c1cc2c(cc1C[NH+]1CCCC1)OCO2 ZINC000006996605 183262104 /nfs/dbraw/zinc/26/21/04/183262104.db2.gz BLLPUKPFPVYHAP-UHFFFAOYSA-N 0 3 221.256 1.717 50 10 BDCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](O)C1 ZINC000008380215 183301939 /nfs/dbraw/zinc/30/19/39/183301939.db2.gz LUGQSRBKZKVHGU-LLVKDONJSA-N 0 3 207.273 1.349 50 10 BDCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](O)C1 ZINC000008380215 183301941 /nfs/dbraw/zinc/30/19/41/183301941.db2.gz LUGQSRBKZKVHGU-LLVKDONJSA-N 0 3 207.273 1.349 50 10 BDCAHN C[C@]12CC(=O)N[C@@H]1[NH2+][C@@H](c1ccccc1[O-])C2 ZINC000108454397 385042494 /nfs/dbraw/zinc/04/24/94/385042494.db2.gz CXOFBNWHNGDDJG-ICCXJUOJSA-N 0 3 232.283 1.279 50 10 BDCAHN CN1CCc2cc(N3CCN(C)CC3)ccc21 ZINC000082713146 398067777 /nfs/dbraw/zinc/06/77/77/398067777.db2.gz JHZALKSPXZUPOP-UHFFFAOYSA-N 0 3 231.343 1.431 50 10 BDCAHN CCCN1CCN(c2ccc(N)cc2)CC1 ZINC000008030934 534931628 /nfs/dbraw/zinc/93/16/28/534931628.db2.gz GUSNDANPCWHFBH-UHFFFAOYSA-N 0 3 219.332 1.801 50 10 BDCAHN CN1CCC(Nc2ccccc2N)CC1 ZINC000037267298 343342377 /nfs/dbraw/zinc/34/23/77/343342377.db2.gz ZXONFSGVQZHXDB-UHFFFAOYSA-N 0 3 205.305 1.775 50 10 BDCAHN COc1cccc(CN2CCC(O)CC2)c1O ZINC000004989012 175257458 /nfs/dbraw/zinc/25/74/58/175257458.db2.gz GDTKZOFOSKORHO-UHFFFAOYSA-N 0 3 237.299 1.358 50 10 BDCAHN [NH3+][C@@H]1CCCN(Cc2ccccc2[O-])C1 ZINC000038539472 348711787 /nfs/dbraw/zinc/71/17/87/348711787.db2.gz JXYXDWHJIBGHSV-LLVKDONJSA-N 0 3 206.289 1.315 50 10 BDCAHN [O-]c1ccc(F)cc1C[NH2+]C[C@@H]1CCCO1 ZINC000083353906 183275437 /nfs/dbraw/zinc/27/54/37/183275437.db2.gz MPOZDENTUAXJQX-NSHDSACASA-N 0 3 225.263 1.800 50 10 BDCAHN [NH3+]C1CCN(Cc2cc(F)ccc2[O-])CC1 ZINC000219438299 527144314 /nfs/dbraw/zinc/14/43/14/527144314.db2.gz YQKJKYFFUACKQN-UHFFFAOYSA-N 0 3 224.279 1.454 50 10 BDCAHN COc1ccc(N2CCNCC2)c(OC)c1 ZINC000002168456 536703172 /nfs/dbraw/zinc/70/31/72/536703172.db2.gz XZXCBTBAADXWDD-UHFFFAOYSA-N 0 3 222.288 1.113 50 10 BDCAHN COc1ccc(N2CCN[C@@H](C)C2)cc1 ZINC000016944681 536705876 /nfs/dbraw/zinc/70/58/76/536705876.db2.gz IYVXIVANRDSBDT-JTQLQIEISA-N 0 3 206.289 1.493 50 10 BDCAHN