smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@@H](CCCC[NH3+])C(=O)N1C[C@H](O)[C@H](Cc2cccn3nccc23)C1 ZINC000257199991 244115920 /nfs/dbraw/zinc/11/59/20/244115920.db2.gz ABOCACHQQZMFCT-VYDXJSESSA-N 1 3 345.447 0.152 40 0 ECABHO CN1CCN(C[C@@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000072369446 277108048 /nfs/dbraw/zinc/10/80/48/277108048.db2.gz HOMKOLMDEUFOBL-MSOLQXFVSA-N 1 3 338.496 0.072 40 0 ECABHO CN1CCN(C[C@@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369446 277108049 /nfs/dbraw/zinc/10/80/49/277108049.db2.gz HOMKOLMDEUFOBL-MSOLQXFVSA-N 1 3 338.496 0.072 40 0 ECABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2cccn3nccc23)C1 ZINC000257199992 244114213 /nfs/dbraw/zinc/11/42/13/244114213.db2.gz ABOCACHQQZMFCT-YQQAZPJKSA-N 1 3 345.447 0.152 40 0 ECABHO C[N@H+](CC1CCN(Cc2ccccn2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292061 439642161 /nfs/dbraw/zinc/64/21/61/439642161.db2.gz WPBITAQWKWUMDS-KURKYZTESA-N 1 3 335.448 0.346 40 0 ECABHO C[N@@H+](CC1CCN(Cc2ccccn2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292061 439642164 /nfs/dbraw/zinc/64/21/64/439642164.db2.gz WPBITAQWKWUMDS-KURKYZTESA-N 1 3 335.448 0.346 40 0 ECABHO COCc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH2+]C3CCNCC3)O2)no1 ZINC000077262732 436228151 /nfs/dbraw/zinc/22/81/51/436228151.db2.gz VKUVUSCPSUVPLE-BHYGNILZSA-N 1 3 339.436 0.614 40 0 biogenic,in-vitro ECABHO CN(C)CCn1c(=O)ccc2c1CC[C@H]([NH2+]Cc1cnn(C)c1)C2 ZINC000096189635 436520627 /nfs/dbraw/zinc/52/06/27/436520627.db2.gz ANZUHYVYAIAKOH-INIZCTEOSA-N 1 3 329.448 0.791 40 0 ECABHO CCN(Cc1ccncc1)C[C@]1(O)CCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257333613 436871883 /nfs/dbraw/zinc/87/18/83/436871883.db2.gz YCHBILQAIKHAOY-LJQANCHMSA-N 1 3 346.475 0.867 40 0 ECABHO CCN(Cc1ccncc1)C[C@]1(O)CCCN(C(=O)C[NH2+]C)CC1 ZINC000257230232 244211351 /nfs/dbraw/zinc/21/13/51/244211351.db2.gz GBJSVVLKAXZKND-SFHVURJKSA-N 1 3 334.464 0.867 40 0 ECABHO Cc1cnccc1CN1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290317 439642268 /nfs/dbraw/zinc/64/22/68/439642268.db2.gz BMDCKCQMSQHCFS-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO Cc1cnccc1CN1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290317 439642271 /nfs/dbraw/zinc/64/22/71/439642271.db2.gz BMDCKCQMSQHCFS-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO [NH3+]CCCCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO ZINC000044960156 436357156 /nfs/dbraw/zinc/35/71/56/436357156.db2.gz XUKDCKJRAWVROB-XMTFNYHQSA-N 1 3 346.512 0.605 40 0 in-vitro ECABHO CN1CCN(C[C@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000248077229 436799759 /nfs/dbraw/zinc/79/97/59/436799759.db2.gz HOMKOLMDEUFOBL-ZWKOTPCHSA-N 1 3 338.496 0.072 40 0 ECABHO CN1CCN(C[C@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077229 436799760 /nfs/dbraw/zinc/79/97/60/436799760.db2.gz HOMKOLMDEUFOBL-ZWKOTPCHSA-N 1 3 338.496 0.072 40 0 ECABHO CCN1c2ccccc2[C@]2(N=C(N3CCCCC3)NC(=[NH2+])N2)C1=O ZINC000019330863 276255277 /nfs/dbraw/zinc/25/52/77/276255277.db2.gz OSHOHFABRFVJSO-KRWDZBQOSA-N 1 3 326.404 0.966 40 0 ECABHO O=Cc1ccc2c(c1)OCC[NH2+]CCOCCOCCNCCO2 ZINC000196036449 563950245 /nfs/dbraw/zinc/95/02/45/563950245.db2.gz VAEOZZASXBRGRB-UHFFFAOYSA-N 1 3 338.404 0.483 40 0 ECABHO O=Cc1ccc2c(c1)OCCNCCOCCOCC[NH2+]CCO2 ZINC000196036449 563950246 /nfs/dbraw/zinc/95/02/46/563950246.db2.gz VAEOZZASXBRGRB-UHFFFAOYSA-N 1 3 338.404 0.483 40 0 ECABHO CN(CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1)Cc1cccnc1 ZINC000257246507 536304685 /nfs/dbraw/zinc/30/46/85/536304685.db2.gz IUJRSJUKORUUOF-IAGOWNOFSA-N 1 3 332.448 0.571 40 0 ECABHO CCN(Cc1ccncc1)C[C@@]1(O)CCCN(C(=O)C[NH2+]C)CC1 ZINC000257230231 244211029 /nfs/dbraw/zinc/21/10/29/244211029.db2.gz GBJSVVLKAXZKND-GOSISDBHSA-N 1 3 334.464 0.867 40 0 ECABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2cn3cccc3cn2)C1 ZINC000257251201 244271406 /nfs/dbraw/zinc/27/14/06/244271406.db2.gz JPVFDVGAGABUFP-RRQGHBQHSA-N 1 3 345.447 0.152 40 0 ECABHO Cc1cccnc1CN1CCC(C[N@@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290283 439641514 /nfs/dbraw/zinc/64/15/14/439641514.db2.gz AWYGBVCQFDQETI-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO Cc1cccnc1CN1CCC(C[N@H+](C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1 ZINC000585290283 439641517 /nfs/dbraw/zinc/64/15/17/439641517.db2.gz AWYGBVCQFDQETI-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO Cn1cc(CN2CCc3ccc(=O)n(CC[NH+](C)C)c3CC2)cn1 ZINC000096196645 436520740 /nfs/dbraw/zinc/52/07/40/436520740.db2.gz KTCFEYLOLUAYTR-UHFFFAOYSA-N 1 3 329.448 0.744 40 0 ECABHO Cc1ccc(CN2CCC(C[N@@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)o1 ZINC000585291283 439641400 /nfs/dbraw/zinc/64/14/00/439641400.db2.gz OLHNFQJPTCLPAY-KURKYZTESA-N 1 3 338.448 0.852 40 0 ECABHO Cc1ccc(CN2CCC(C[N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)o1 ZINC000585291283 439641402 /nfs/dbraw/zinc/64/14/02/439641402.db2.gz OLHNFQJPTCLPAY-KURKYZTESA-N 1 3 338.448 0.852 40 0 ECABHO Cc1cccc(CN2CCC(C[N@@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)n1 ZINC000585291212 439642218 /nfs/dbraw/zinc/64/22/18/439642218.db2.gz NJXAWWPJIRTLRQ-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO Cc1cccc(CN2CCC(C[N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)n1 ZINC000585291212 439642224 /nfs/dbraw/zinc/64/22/24/439642224.db2.gz NJXAWWPJIRTLRQ-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO COc1ccc(C[N@H+](C)C[C@@]2(O)CCCN(C(=O)CN)CC2)cc1 ZINC000257340062 436874661 /nfs/dbraw/zinc/87/46/61/436874661.db2.gz ZEHJKHXIRHIRTG-GOSISDBHSA-N 1 3 335.448 0.829 40 0 ECABHO COc1ccc(C[N@@H+](C)C[C@@]2(O)CCCN(C(=O)CN)CC2)cc1 ZINC000257340062 436874663 /nfs/dbraw/zinc/87/46/63/436874663.db2.gz ZEHJKHXIRHIRTG-GOSISDBHSA-N 1 3 335.448 0.829 40 0 ECABHO NCC(=O)N1CCC[C@](O)(C[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000257309522 436868399 /nfs/dbraw/zinc/86/83/99/436868399.db2.gz UBFPIADAZVNGAL-LJQANCHMSA-N 1 3 346.475 0.511 40 0 ECABHO CN(C)CCNc1nc(NCCC2CC[NH2+]CC2)cc(C2CC2)n1 ZINC000329039705 437307864 /nfs/dbraw/zinc/30/78/64/437307864.db2.gz RYWGMXYNQYKTRH-UHFFFAOYSA-N 1 3 332.496 0.973 40 0 ECABHO CN(C)C/C=C/C(=O)N1CCC2(CC1)C[C@H]([NH+](C)C)[C@@](C)(O)CO2 ZINC000585289348 439641020 /nfs/dbraw/zinc/64/10/20/439641020.db2.gz IHPHSIHLSWQRLM-PDZIMXBZSA-N 1 3 339.480 0.567 40 0 ECABHO CCN1c2ccccc2[C@@]2(N=C(N3CCCCC3)NC(=[NH2+])N2)C1=O ZINC000019330859 276255065 /nfs/dbraw/zinc/25/50/65/276255065.db2.gz OSHOHFABRFVJSO-QGZVFWFLSA-N 1 3 326.404 0.966 40 0 ECABHO C[C@]12CN(C3CC[NH2+]CC3)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 ZINC000012337905 436050841 /nfs/dbraw/zinc/05/08/41/436050841.db2.gz LSVYDETULZJLGD-KSSFIOAISA-N 1 3 328.416 0.811 40 0 ECABHO C[C@]12C[N@@H+](C3CCNCC3)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 ZINC000012337905 436050847 /nfs/dbraw/zinc/05/08/47/436050847.db2.gz LSVYDETULZJLGD-KSSFIOAISA-N 1 3 328.416 0.811 40 0 ECABHO C[C@]12C[N@H+](C3CCNCC3)C[C@H]1C(=O)Nc1ccccc1C(=O)N2 ZINC000012337905 436050851 /nfs/dbraw/zinc/05/08/51/436050851.db2.gz LSVYDETULZJLGD-KSSFIOAISA-N 1 3 328.416 0.811 40 0 ECABHO COC[C@H]1CCCN1C[C@@H]1OC[C@H]([NH2+]C2Cc3ccccc3C2)[C@H]1O ZINC000514288829 438812861 /nfs/dbraw/zinc/81/28/61/438812861.db2.gz FTRKKNQPKBDACO-FUMNGEBKSA-N 1 3 346.471 0.983 40 0 biogenic,in-vitro ECABHO Cc1cncc(CN2CCC(C[N@@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 ZINC000585290811 439642357 /nfs/dbraw/zinc/64/23/57/439642357.db2.gz GRJUAIFVBOVPLG-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO Cc1cncc(CN2CCC(C[N@H+](C)[C@@H]3COC[C@@H](O)[C@H]3O)CC2)c1 ZINC000585290811 439642360 /nfs/dbraw/zinc/64/23/60/439642360.db2.gz GRJUAIFVBOVPLG-QRVBRYPASA-N 1 3 349.475 0.654 40 0 ECABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@@H](O)[C@@H](Cc2ccc3nccn3c2)C1 ZINC000257209915 244146807 /nfs/dbraw/zinc/14/68/07/244146807.db2.gz BSKNUWPOQXRKFO-HRCADAONSA-N 1 3 345.447 0.152 40 0 ECABHO COc1ccc(C[N@H+](C)C[C@]2(O)CCCN(C(=O)CN)CC2)cc1 ZINC000257340063 436875693 /nfs/dbraw/zinc/87/56/93/436875693.db2.gz ZEHJKHXIRHIRTG-SFHVURJKSA-N 1 3 335.448 0.829 40 0 ECABHO COc1ccc(C[N@@H+](C)C[C@]2(O)CCCN(C(=O)CN)CC2)cc1 ZINC000257340063 436875697 /nfs/dbraw/zinc/87/56/97/436875697.db2.gz ZEHJKHXIRHIRTG-SFHVURJKSA-N 1 3 335.448 0.829 40 0 ECABHO CN1CCN(C[C@]2(O)CCN(C(=O)C[NH+]3CCCCCC3)C2)CC1 ZINC000257294231 436863390 /nfs/dbraw/zinc/86/33/90/436863390.db2.gz QTDIKDJPKSMSQO-GOSISDBHSA-N 1 3 338.496 0.073 40 0 ECABHO CCN(Cc1ccncc1)C[C@@]1(O)CCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000257333612 436873378 /nfs/dbraw/zinc/87/33/78/436873378.db2.gz YCHBILQAIKHAOY-IBGZPJMESA-N 1 3 346.475 0.867 40 0 ECABHO NCC(=O)N1CCC[C@@](O)(C[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000257309521 436869216 /nfs/dbraw/zinc/86/92/16/436869216.db2.gz UBFPIADAZVNGAL-IBGZPJMESA-N 1 3 346.475 0.511 40 0 ECABHO CN1CCc2nc(N)nc(-c3nc(N)nc4c3C[N@H+](C)CC4)c2C1 ZINC000031772093 436232664 /nfs/dbraw/zinc/23/26/64/436232664.db2.gz QDOFXHLKZYKCIA-UHFFFAOYSA-N 1 3 326.408 0.074 40 0 in-vitro ECABHO CN1CCc2nc(N)nc(-c3nc(N)nc4c3C[N@@H+](C)CC4)c2C1 ZINC000031772093 436232668 /nfs/dbraw/zinc/23/26/68/436232668.db2.gz QDOFXHLKZYKCIA-UHFFFAOYSA-N 1 3 326.408 0.074 40 0 in-vitro ECABHO CN(C)C/C=C/C(=O)N1CC[C@H](O)[C@@H]([N@H+](C)C2CCOCC2)CC1 ZINC000585290315 439641836 /nfs/dbraw/zinc/64/18/36/439641836.db2.gz UWIRNQAWIQOHLV-XLYSIVADSA-N 1 3 339.480 0.567 40 0 ECABHO CN(C)C/C=C/C(=O)N1CC[C@H](O)[C@@H]([N@@H+](C)C2CCOCC2)CC1 ZINC000585290315 439641840 /nfs/dbraw/zinc/64/18/40/439641840.db2.gz UWIRNQAWIQOHLV-XLYSIVADSA-N 1 3 339.480 0.567 40 0 ECABHO CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@H]2CN(Cc3ccsc3)C[C@H]21 ZINC000096185746 436518952 /nfs/dbraw/zinc/51/89/52/436518952.db2.gz KKCAZVPXVRHTQW-ARFHVFGLSA-N 1 3 336.505 0.930 40 0 ECABHO CN1CCN(C[C@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000248077226 436799135 /nfs/dbraw/zinc/79/91/35/436799135.db2.gz HOMKOLMDEUFOBL-QZTJIDSGSA-N 1 3 338.496 0.072 40 0 ECABHO CN1CCN(C[C@]2(O)CCN(C(=O)[C@@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000248077226 436799137 /nfs/dbraw/zinc/79/91/37/436799137.db2.gz HOMKOLMDEUFOBL-QZTJIDSGSA-N 1 3 338.496 0.072 40 0 ECABHO CN1CCN(C[C@@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@@H+]3C)C2)CC1 ZINC000072369447 277107948 /nfs/dbraw/zinc/10/79/48/277107948.db2.gz HOMKOLMDEUFOBL-ROUUACIJSA-N 1 3 338.496 0.072 40 0 ECABHO CN1CCN(C[C@@]2(O)CCN(C(=O)[C@]3(C)CCCC[N@H+]3C)C2)CC1 ZINC000072369447 277107949 /nfs/dbraw/zinc/10/79/49/277107949.db2.gz HOMKOLMDEUFOBL-ROUUACIJSA-N 1 3 338.496 0.072 40 0 ECABHO NC(=O)[C@H]1CN(C(=O)CN2CCCC2)C[C@@H]1c1ccc(C[NH3+])cc1 ZINC000019698684 436107348 /nfs/dbraw/zinc/10/73/48/436107348.db2.gz CQBPHVGIFHMZQZ-CVEARBPZSA-N 1 3 330.432 0.268 40 0 ECABHO N[C@@H](CCCC[NH3+])C(=O)N1C[C@H](O)[C@H](Cc2ccc3nccn3c2)C1 ZINC000257209916 244146107 /nfs/dbraw/zinc/14/61/07/244146107.db2.gz BSKNUWPOQXRKFO-PMPSAXMXSA-N 1 3 345.447 0.152 40 0 ECABHO CN1[C@@H](C(=O)NCC[NH+](C)C)C[C@@H]2CN(Cc3cccs3)C[C@@H]21 ZINC000096182611 436519719 /nfs/dbraw/zinc/51/97/19/436519719.db2.gz DPFRLMRBMWMQGJ-BMFZPTHFSA-N 1 3 336.505 0.930 40 0 ECABHO CN(C)CCn1c(=O)ccc2c1CC[C@@H]([NH2+]Cc1cnn(C)c1)C2 ZINC000096189634 436521984 /nfs/dbraw/zinc/52/19/84/436521984.db2.gz ANZUHYVYAIAKOH-MRXNPFEDSA-N 1 3 329.448 0.791 40 0 ECABHO CN1CCN(C[C@@]2(O)CCN(C(=O)C[NH+]3CCCCCC3)C2)CC1 ZINC000257294232 436863421 /nfs/dbraw/zinc/86/34/21/436863421.db2.gz QTDIKDJPKSMSQO-SFHVURJKSA-N 1 3 338.496 0.073 40 0 ECABHO