smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NC(=O)C2CC[NH+](Cc3ccc(N4CCCCC4)cc3)CC2)no1 ZINC000179855362 883033228 /nfs/dbraw/zinc/03/32/28/883033228.db2.gz FDFROZMLYCSYFU-UHFFFAOYSA-N 1 0 382.508 3.824 10 10 GHCERO C[C@@H]([NH2+]C[C@@H]1CCN(C)c2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000180014828 883044056 /nfs/dbraw/zinc/04/40/56/883044056.db2.gz NLLBLILYNFAYRN-QUCCMNQESA-N 1 0 379.548 3.922 10 10 GHCERO C[C@@H]([NH2+]C[C@H]1CCN(C)c2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000180014860 883044337 /nfs/dbraw/zinc/04/43/37/883044337.db2.gz NLLBLILYNFAYRN-UYAOXDASSA-N 1 0 379.548 3.922 10 10 GHCERO C[C@@H]1C[C@@H](N(C)C(=O)C(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC[N@@H+]1C ZINC000588553162 848508716 /nfs/dbraw/zinc/50/87/16/848508716.db2.gz RYHOVWMDKRRSLI-UZLBHIALSA-N 1 0 393.491 3.982 10 10 GHCERO CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C ZINC000116569927 886368295 /nfs/dbraw/zinc/36/82/95/886368295.db2.gz GVVSAQQICRIYRE-GHTZIAJQSA-N 1 0 396.535 3.619 10 10 GHCERO C[C@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000155883507 849676798 /nfs/dbraw/zinc/67/67/98/849676798.db2.gz VYPSRDSEVVLIGF-KRWDZBQOSA-N 1 0 383.515 3.926 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCOCC4)cc3)CC2)n1 ZINC000128072545 887144066 /nfs/dbraw/zinc/14/40/66/887144066.db2.gz VWXVQCPWGRLCGI-IBGZPJMESA-N 1 0 380.536 3.546 10 10 GHCERO COc1cc(Cl)cc(C[NH2+][C@@H]2CCN(C(C)=O)Cc3cc(F)ccc32)c1O ZINC000185603550 883565605 /nfs/dbraw/zinc/56/56/05/883565605.db2.gz JYFCMWGIXCTTAX-GOSISDBHSA-N 1 0 392.858 3.776 10 10 GHCERO C[C@H]([NH2+][C@@H]1CCN(c2ncccc2Cl)C1)c1ccc(N2CCOCC2)cc1 ZINC000119917679 886489309 /nfs/dbraw/zinc/48/93/09/886489309.db2.gz AMHSHTQUIRPNPX-FUHWJXTLSA-N 1 0 386.927 3.501 10 10 GHCERO Cc1cc(Br)cc([C@@H](C)[NH2+]C2CCN(c3ncccn3)CC2)c1O ZINC000187004830 1014588637 /nfs/dbraw/zinc/58/86/37/1014588637.db2.gz LPQCPQGUJAKFHY-CYBMUJFWSA-N 1 0 391.313 3.573 10 10 GHCERO CCCOc1ccc(C[NH+]2CCC(NC(=O)c3cc(C)oc3C)CC2)c(O)c1 ZINC000093009526 882476330 /nfs/dbraw/zinc/47/63/30/882476330.db2.gz CJMYWGRKIPQERE-UHFFFAOYSA-N 1 0 386.492 3.785 10 10 GHCERO CCCOc1ccc(C[NH2+][C@H]2CCN(C(C)=O)Cc3cc(F)ccc32)c(O)c1 ZINC000185351207 883439446 /nfs/dbraw/zinc/43/94/46/883439446.db2.gz ZVJFOKRHHCTEGA-NRFANRHFSA-N 1 0 386.467 3.903 10 10 GHCERO CCCN(Cc1ccccc1O)C(=O)N[C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C ZINC000246896388 891322769 /nfs/dbraw/zinc/32/27/69/891322769.db2.gz GVVSAQQICRIYRE-WIYYLYMNSA-N 1 0 396.535 3.619 10 10 GHCERO CCN(Cc1ccccc1)c1ccc(C[NH2+]Cc2cccnc2-n2cncn2)cc1 ZINC000067670549 891159738 /nfs/dbraw/zinc/15/97/38/891159738.db2.gz QNFRZJAFKWYTQV-UHFFFAOYSA-N 1 0 398.514 3.979 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCC(O)CC4)cc3)CC2)nc1 ZINC000163452911 842994015 /nfs/dbraw/zinc/99/40/15/842994015.db2.gz BLSPUTMBAPSIFV-LJQANCHMSA-N 1 0 394.563 3.671 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCC(O)CC4)cc3)CC2)n1 ZINC000128080416 887143788 /nfs/dbraw/zinc/14/37/88/887143788.db2.gz UIXJTTSUHHHKRH-LJQANCHMSA-N 1 0 394.563 3.671 10 10 GHCERO COc1cc(Cl)cc(C[NH2+][C@H]2CCN(C(C)=O)Cc3cc(F)ccc32)c1O ZINC000185603532 883566284 /nfs/dbraw/zinc/56/62/84/883566284.db2.gz JYFCMWGIXCTTAX-SFHVURJKSA-N 1 0 392.858 3.776 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCOCC4)cc3)CC2)nc1 ZINC000163447665 842999521 /nfs/dbraw/zinc/99/95/21/842999521.db2.gz IFHAABSLSHYKFU-LJQANCHMSA-N 1 0 380.536 3.546 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCOCC4)c(F)c3)CC2)nc1 ZINC000163537918 843009716 /nfs/dbraw/zinc/00/97/16/843009716.db2.gz AONNGGZUQLZXMX-SFHVURJKSA-N 1 0 398.526 3.685 10 10 GHCERO CCCN(Cc1ccccc1O)C(=O)N[C@H]1CC[N@H+](Cc2ccccn2)C[C@@H]1C ZINC000116569930 886367883 /nfs/dbraw/zinc/36/78/83/886367883.db2.gz GVVSAQQICRIYRE-RXVVDRJESA-N 1 0 396.535 3.619 10 10 GHCERO COc1ccc(N2CC[NH+]([C@H]3CCCN(Cc4ccc(F)cc4)C3)CC2)cc1 ZINC000022914561 207265999 /nfs/dbraw/zinc/26/59/99/207265999.db2.gz NWAQAOGVPPUOER-QFIPXVFZSA-N 1 0 383.511 3.621 10 10 GHCERO C[C@@H]1C[C@H](N(C)C(=O)C(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC[N@@H+]1C ZINC000588553161 848508829 /nfs/dbraw/zinc/50/88/29/848508829.db2.gz RYHOVWMDKRRSLI-OXQOHEQNSA-N 1 0 393.491 3.982 10 10 GHCERO CC(C)[C@@H](C)NC(=O)C1CC[NH+](Cc2cc(C(C)(C)C)cc(O)c2O)CC1 ZINC000101539452 872075959 /nfs/dbraw/zinc/07/59/59/872075959.db2.gz VZTSSSMQTVPSMY-OAHLLOKOSA-N 1 0 376.541 3.768 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCOCC4)c(F)c3)CC2)nc1 ZINC000163538015 843010169 /nfs/dbraw/zinc/01/01/69/843010169.db2.gz AONNGGZUQLZXMX-GOSISDBHSA-N 1 0 398.526 3.685 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCOCC4)c(F)c3)CC2)n1 ZINC000128237245 887162019 /nfs/dbraw/zinc/16/20/19/887162019.db2.gz BQGAQWMJZBFFKP-GOSISDBHSA-N 1 0 398.526 3.685 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCC(O)CC4)cc3)CC2)nc1 ZINC000163452785 842994146 /nfs/dbraw/zinc/99/41/46/842994146.db2.gz BLSPUTMBAPSIFV-IBGZPJMESA-N 1 0 394.563 3.671 10 10 GHCERO C[N+](C)(C)Cc1ccc(Nc2ccc(N)c3c2C(=O)c2ccccc2C3=O)cc1 ZINC000005159406 717099544 /nfs/dbraw/zinc/09/95/44/717099544.db2.gz CWTMLLAXDFDKBN-UHFFFAOYSA-O 1 0 386.475 3.994 10 10 GHCERO Cc1ccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCOCC4)cc3)CC2)nc1 ZINC000163447563 843000020 /nfs/dbraw/zinc/00/00/20/843000020.db2.gz IFHAABSLSHYKFU-IBGZPJMESA-N 1 0 380.536 3.546 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCOCC4)c(F)c3)CC2)n1 ZINC000128237012 887162475 /nfs/dbraw/zinc/16/24/75/887162475.db2.gz BQGAQWMJZBFFKP-SFHVURJKSA-N 1 0 398.526 3.685 10 10 GHCERO Oc1ccccc1C[N@@H+]1CCC[C@@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000179554430 883008492 /nfs/dbraw/zinc/00/84/92/883008492.db2.gz FMOAVBJCNKNNNQ-CQSZACIVSA-N 1 0 376.382 3.833 10 10 GHCERO COc1ccccc1N1CC[C@@H]([NH2+][C@H](C)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000119626166 846137065 /nfs/dbraw/zinc/13/70/65/846137065.db2.gz FYKCRLXJBHQPTP-UYAOXDASSA-N 1 0 395.547 3.586 10 10 GHCERO Cc1cc(Br)cc([C@H](C)[NH2+]C2CCN(c3ncccn3)CC2)c1O ZINC000187004845 1014588501 /nfs/dbraw/zinc/58/85/01/1014588501.db2.gz LPQCPQGUJAKFHY-ZDUSSCGKSA-N 1 0 391.313 3.573 10 10 GHCERO CCC[NH+]1CCC(CNC(=O)N(Cc2ccco2)Cc2ccccc2O)CC1 ZINC000102016266 872490950 /nfs/dbraw/zinc/49/09/50/872490950.db2.gz ONGDLOXYBAXYBJ-UHFFFAOYSA-N 1 0 385.508 3.819 10 10 GHCERO C[C@@H]([NH2+]Cc1cccnc1-n1cncn1)c1ccc(N2CCCCC2)c(F)c1 ZINC000178049229 882860578 /nfs/dbraw/zinc/86/05/78/882860578.db2.gz ZWEIWEKCJLFZFY-MRXNPFEDSA-N 1 0 380.471 3.643 10 10 GHCERO COCc1cc(C[NH2+][C@H]2CCCc3c2cnn3-c2ccccn2)ccc1OC ZINC000012320878 206884720 /nfs/dbraw/zinc/88/47/20/206884720.db2.gz CCMNFDOKNXRZHP-IBGZPJMESA-N 1 0 378.476 3.590 10 10 GHCERO COc1ccc(N2CCN([C@@H]3CCC[N@H+](Cc4cc(C)c(C)o4)C3)CC2)cc1 ZINC000020449641 207193290 /nfs/dbraw/zinc/19/32/90/207193290.db2.gz MICXEXMNHUWQAO-OAQYLSRUSA-N 1 0 383.536 3.692 10 10 GHCERO CC(C)(C)OC(=O)N[C@](C)(C(=O)C[N+]#N)c1ccc(OCc2ccccc2)cc1 ZINC000095931888 208239366 /nfs/dbraw/zinc/23/93/66/208239366.db2.gz QYYOIXSFUACVEC-QFIPXVFZSA-N 1 0 395.459 3.875 10 10 GHCERO COc1ccccc1N1CC[C@@H]([NH2+][C@@H](C)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000119626025 846137365 /nfs/dbraw/zinc/13/73/65/846137365.db2.gz FYKCRLXJBHQPTP-AZUAARDMSA-N 1 0 395.547 3.586 10 10 GHCERO COc1ccc(N2CC[NH+](Cc3c(C)nn(-c4ccc(F)cc4)c3C)CC2)cc1 ZINC000058534567 136155561 /nfs/dbraw/zinc/15/55/61/136155561.db2.gz NSMZLCUSUKWNNG-UHFFFAOYSA-N 1 0 394.494 3.959 10 10 GHCERO C[C@H]([NH2+][C@H]1CCN(c2ncccc2Cl)C1)c1ccc(N2CCOCC2)cc1 ZINC000119917941 886488447 /nfs/dbraw/zinc/48/84/47/886488447.db2.gz AMHSHTQUIRPNPX-WMZOPIPTSA-N 1 0 386.927 3.501 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@@H](C)c3ccc(N4CCC(O)CC4)cc3)CC2)n1 ZINC000128080188 887144000 /nfs/dbraw/zinc/14/40/00/887144000.db2.gz UIXJTTSUHHHKRH-IBGZPJMESA-N 1 0 394.563 3.671 10 10 GHCERO C[C@@H]([NH2+][C@@H]1CCN(c2ncccc2Cl)C1)c1ccc(N2CCOCC2)cc1 ZINC000119917806 886489256 /nfs/dbraw/zinc/48/92/56/886489256.db2.gz AMHSHTQUIRPNPX-SJLPKXTDSA-N 1 0 386.927 3.501 10 10 GHCERO Oc1ccc(-c2cncnc2)cc1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015004009 210142630 /nfs/dbraw/zinc/14/26/30/210142630.db2.gz SYWVXXYJVSVYKM-UHFFFAOYSA-N 1 0 380.879 3.825 10 10 GHCERO COCc1cc(C[NH2+][C@@H]2CCCc3c2cnn3-c2ccccn2)ccc1OC ZINC000012320877 570642631 /nfs/dbraw/zinc/64/26/31/570642631.db2.gz CCMNFDOKNXRZHP-LJQANCHMSA-N 1 0 378.476 3.590 10 10 GHCERO C[C@H]1C[C@H](N(C)C(=O)C(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC[N@@H+]1C ZINC000588553160 848508497 /nfs/dbraw/zinc/50/84/97/848508497.db2.gz RYHOVWMDKRRSLI-OXJNMPFZSA-N 1 0 393.491 3.982 10 10 GHCERO C[C@@H]([NH2+]C1CCN(c2ncccn2)CC1)c1ccc(N2CCCCC2)c(F)c1 ZINC000155883635 849676585 /nfs/dbraw/zinc/67/65/85/849676585.db2.gz VYPSRDSEVVLIGF-QGZVFWFLSA-N 1 0 383.515 3.926 10 10 GHCERO COc1ccccc1N1CC[C@H]([NH2+][C@@H](C)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000119626309 846138236 /nfs/dbraw/zinc/13/82/36/846138236.db2.gz FYKCRLXJBHQPTP-ICSRJNTNSA-N 1 0 395.547 3.586 10 10 GHCERO CC[C@H]([NH2+]C1CCN(c2ncccn2)CC1)c1cc(Br)ccc1O ZINC000192712539 864465229 /nfs/dbraw/zinc/46/52/29/864465229.db2.gz PJSQFLNTGFFSFL-INIZCTEOSA-N 1 0 391.313 3.654 10 10 GHCERO COc1ccc(N2CCN([C@H]3CCC[N@H+](Cc4cc(C)c(C)o4)C3)CC2)cc1 ZINC000020449643 210336798 /nfs/dbraw/zinc/33/67/98/210336798.db2.gz MICXEXMNHUWQAO-NRFANRHFSA-N 1 0 383.536 3.692 10 10 GHCERO COc1ccc(N2CCN([C@H]3CCC[N@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000019742798 210291964 /nfs/dbraw/zinc/29/19/64/210291964.db2.gz LPHCNSHLEBOULY-QHCPKHFHSA-N 1 0 379.548 3.524 10 10 GHCERO COc1ccccc1N1CC[C@H]([NH2+][C@H](C)c2ccc(N3CCC(O)CC3)cc2)C1 ZINC000119626442 846138394 /nfs/dbraw/zinc/13/83/94/846138394.db2.gz FYKCRLXJBHQPTP-QUCCMNQESA-N 1 0 395.547 3.586 10 10 GHCERO C[C@@H]([NH2+][C@H]1CCN(c2ncccc2Cl)C1)c1ccc(N2CCOCC2)cc1 ZINC000119918099 886489092 /nfs/dbraw/zinc/48/90/92/886489092.db2.gz AMHSHTQUIRPNPX-AEFFLSMTSA-N 1 0 386.927 3.501 10 10 GHCERO COc1ccc(N2CCN([C@@H]3CCC[N@H+](CCc4ccccc4)C3)CC2)cc1 ZINC000019742796 210291433 /nfs/dbraw/zinc/29/14/33/210291433.db2.gz LPHCNSHLEBOULY-HSZRJFAPSA-N 1 0 379.548 3.524 10 10 GHCERO C[C@H]1C[C@@H](N(C)C(=O)C(=O)Nc2ccc(N=Nc3ccccc3)cc2)CC[N@@H+]1C ZINC000588553159 848508803 /nfs/dbraw/zinc/50/88/03/848508803.db2.gz RYHOVWMDKRRSLI-JXFKEZNVSA-N 1 0 393.491 3.982 10 10 GHCERO C[C@H]([NH2+]C[C@H]1CCN(C)c2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000180014843 883045014 /nfs/dbraw/zinc/04/50/14/883045014.db2.gz NLLBLILYNFAYRN-AZUAARDMSA-N 1 0 379.548 3.922 10 10 GHCERO CC(C)[C@H](C)NC(=O)C1CC[NH+](Cc2cc(C(C)(C)C)cc(O)c2O)CC1 ZINC000101539453 872076852 /nfs/dbraw/zinc/07/68/52/872076852.db2.gz VZTSSSMQTVPSMY-HNNXBMFYSA-N 1 0 376.541 3.768 10 10 GHCERO C[C@@H]([NH2+]Cc1cccnc1-n1cncn1)c1ccc(N2CCCCCC2)cc1 ZINC000178054755 882861193 /nfs/dbraw/zinc/86/11/93/882861193.db2.gz ITXNTFYTTSXWIW-GOSISDBHSA-N 1 0 376.508 3.894 10 10 GHCERO C[C@H]([NH2+]C[C@@H]1CCN(C)c2ccccc21)c1ccc(N2CCC(O)CC2)cc1 ZINC000180014814 883044610 /nfs/dbraw/zinc/04/46/10/883044610.db2.gz NLLBLILYNFAYRN-ICSRJNTNSA-N 1 0 379.548 3.922 10 10 GHCERO CC[C@@H]([NH2+]C1CCN(c2ncccn2)CC1)c1cc(Br)ccc1O ZINC000192712555 864465266 /nfs/dbraw/zinc/46/52/66/864465266.db2.gz PJSQFLNTGFFSFL-MRXNPFEDSA-N 1 0 391.313 3.654 10 10 GHCERO C[C@H]([NH2+]Cc1cccnc1-n1cncn1)c1ccc(N2CCCCCC2)cc1 ZINC000178054737 882860422 /nfs/dbraw/zinc/86/04/22/882860422.db2.gz ITXNTFYTTSXWIW-SFHVURJKSA-N 1 0 376.508 3.894 10 10 GHCERO Oc1cc2c(cc1C[NH+]1CCC(c3nc(-c4ccccn4)no3)CC1)CCC2 ZINC000102393750 872994693 /nfs/dbraw/zinc/99/46/93/872994693.db2.gz BSCQZFGBYDKGBE-UHFFFAOYSA-N 1 0 376.460 3.706 10 10 GHCERO C[C@H]([NH2+]Cc1cccnc1-n1cncn1)c1ccc(N2CCCCC2)c(F)c1 ZINC000178049219 882860964 /nfs/dbraw/zinc/86/09/64/882860964.db2.gz ZWEIWEKCJLFZFY-INIZCTEOSA-N 1 0 380.471 3.643 10 10 GHCERO Cc1cccc(N2CCC([NH2+][C@H](C)c3ccc(N4CCOCC4)cc3)CC2)n1 ZINC000128072768 887143703 /nfs/dbraw/zinc/14/37/03/887143703.db2.gz VWXVQCPWGRLCGI-LJQANCHMSA-N 1 0 380.536 3.546 10 10 GHCERO CCCN(Cc1ccccc1O)C(=O)N[C@H]1CC[N@H+](Cc2ccccn2)C[C@H]1C ZINC000246896358 891322208 /nfs/dbraw/zinc/32/22/08/891322208.db2.gz GVVSAQQICRIYRE-NQIIRXRSSA-N 1 0 396.535 3.619 10 10 GHCERO CCCOc1ccc(C[NH2+][C@@H]2CCN(C(C)=O)Cc3cc(F)ccc32)c(O)c1 ZINC000185351185 883439055 /nfs/dbraw/zinc/43/90/55/883439055.db2.gz ZVJFOKRHHCTEGA-OAQYLSRUSA-N 1 0 386.467 3.903 10 10 GHCERO Oc1ccccc1C[N@@H+]1CCC[C@H](c2nnc3ccc(C(F)(F)F)cn32)C1 ZINC000179554419 883008016 /nfs/dbraw/zinc/00/80/16/883008016.db2.gz FMOAVBJCNKNNNQ-AWEZNQCLSA-N 1 0 376.382 3.833 10 10 GHCERO