smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C[NH+]2CCN(C(=O)C[N@@H+](C)CC(C)(CO)CO)CC2)c1 ZINC000159596706 488786194 /nfs/dbraw/zinc/78/61/94/488786194.db2.gz YXBMWIWHNGGIAM-UHFFFAOYSA-N 2 2 363.502 0.562 20 70 FCIDLP Cc1cccc(C[NH+]2CCN(C(=O)C[N@H+](C)CC(C)(CO)CO)CC2)c1 ZINC000159596706 488786195 /nfs/dbraw/zinc/78/61/95/488786195.db2.gz YXBMWIWHNGGIAM-UHFFFAOYSA-N 2 2 363.502 0.562 20 70 FCIDLP C[C@@H]([NH2+]C1CC[NH+](CC(=O)N(C)C)CC1)c1ccc(-n2cnnn2)cc1 ZINC000160431394 488791742 /nfs/dbraw/zinc/79/17/42/488791742.db2.gz TYMIEDGXUIEDCP-CQSZACIVSA-N 2 2 357.462 0.866 20 70 FCIDLP C[N@H+](CC(=O)N1CCC[NH+](CC(=O)N2CCCC2)CC1)[C@@H]1CCSC1 ZINC000159735866 488787174 /nfs/dbraw/zinc/78/71/74/488787174.db2.gz QPUROHYAUHPAJU-MRXNPFEDSA-N 2 2 368.547 0.580 20 70 FCIDLP C[N@@H+](CC(=O)N1CCC[NH+](CC(=O)N2CCCC2)CC1)[C@@H]1CCSC1 ZINC000159735866 488787177 /nfs/dbraw/zinc/78/71/77/488787177.db2.gz QPUROHYAUHPAJU-MRXNPFEDSA-N 2 2 368.547 0.580 20 70 FCIDLP C[NH+](CC(=O)N1CCC[N@H+](CC(=O)N2CCCC2)CC1)[C@@H]1CCSC1 ZINC000159735866 488787178 /nfs/dbraw/zinc/78/71/78/488787178.db2.gz QPUROHYAUHPAJU-MRXNPFEDSA-N 2 2 368.547 0.580 20 70 FCIDLP C[NH+](CC(=O)N1CCC[N@@H+](CC(=O)N2CCCC2)CC1)[C@@H]1CCSC1 ZINC000159735866 488787181 /nfs/dbraw/zinc/78/71/81/488787181.db2.gz QPUROHYAUHPAJU-MRXNPFEDSA-N 2 2 368.547 0.580 20 70 FCIDLP C[C@@H](CNC(=O)NCCCCN1CC[NH+](C)CC1)C[NH+]1CCOCC1 ZINC000160433623 488791639 /nfs/dbraw/zinc/79/16/39/488791639.db2.gz RYDHYTOHUKSMAV-KRWDZBQOSA-N 2 2 355.527 0.282 20 70 FCIDLP CCC(CC)(C[NH3+])C(=O)N1CC[NH+]([C@H](C)C(=O)N2CCOCC2)CC1 ZINC000161282807 488795794 /nfs/dbraw/zinc/79/57/94/488795794.db2.gz CBZJGHVHPRUHAR-OAHLLOKOSA-N 2 2 354.495 0.143 20 70 FCIDLP CC[N@@H+]1CCCN(C(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000159734767 529026790 /nfs/dbraw/zinc/02/67/90/529026790.db2.gz HBVXRGOVXIEDJI-QGZVFWFLSA-N 2 2 356.536 0.932 20 70 FCIDLP CC[N@H+]1CCCN(C(=O)NC[C@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000159734767 529026794 /nfs/dbraw/zinc/02/67/94/529026794.db2.gz HBVXRGOVXIEDJI-QGZVFWFLSA-N 2 2 356.536 0.932 20 70 FCIDLP CC(C)[C@H]1C[N@H+](C)CCN1C(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000159988816 488788934 /nfs/dbraw/zinc/78/89/34/488788934.db2.gz XZONYZODCCXHAW-GOSISDBHSA-N 2 2 369.554 0.358 20 70 FCIDLP CC(C)[C@H]1C[N@@H+](C)CCN1C(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000159988816 488788936 /nfs/dbraw/zinc/78/89/36/488788936.db2.gz XZONYZODCCXHAW-GOSISDBHSA-N 2 2 369.554 0.358 20 70 FCIDLP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NC[C@H](c2ccccc2)[NH+](C)C)CC1 ZINC000159416233 488785101 /nfs/dbraw/zinc/78/51/01/488785101.db2.gz JTILZLMWGMQBNI-GOSISDBHSA-N 3 2 370.501 0.961 20 70 FCIDLP CC[N@H+](Cc1cnc(N2CC[NH+](C)CC2)nc1)[C@@H]1CCS(=O)(=O)C1 ZINC000160568344 488792165 /nfs/dbraw/zinc/79/21/65/488792165.db2.gz DNHHZGITRUTPAN-OAHLLOKOSA-N 2 2 353.492 0.237 20 70 FCIDLP CC[N@@H+](Cc1cnc(N2CC[NH+](C)CC2)nc1)[C@@H]1CCS(=O)(=O)C1 ZINC000160568344 488792167 /nfs/dbraw/zinc/79/21/67/488792167.db2.gz DNHHZGITRUTPAN-OAHLLOKOSA-N 2 2 353.492 0.237 20 70 FCIDLP CCC[C@H]1CN(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CC[N@@H+]1CCOC ZINC000160325334 488790420 /nfs/dbraw/zinc/79/04/20/488790420.db2.gz RBHPQTREKGGGAW-IRXDYDNUSA-N 2 2 356.511 0.849 20 70 FCIDLP CCC[C@H]1CN(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CC[N@H+]1CCOC ZINC000160325334 488790423 /nfs/dbraw/zinc/79/04/23/488790423.db2.gz RBHPQTREKGGGAW-IRXDYDNUSA-N 2 2 356.511 0.849 20 70 FCIDLP C[C@@H](CNC(=O)N1CC[NH+](Cc2ccccn2)CC1)C[NH+]1CCOCC1 ZINC000160337276 488790477 /nfs/dbraw/zinc/79/04/77/488790477.db2.gz WKMZMHKINJORIW-KRWDZBQOSA-N 2 2 361.490 0.877 20 70 FCIDLP C[C@H](CNC(=O)N1CC[NH+](Cc2ccccn2)CC1)C[NH+]1CCN(C)CC1 ZINC000160385535 488790985 /nfs/dbraw/zinc/79/09/85/488790985.db2.gz VFGQKLUEYDGUSR-GOSISDBHSA-N 2 2 374.533 0.792 20 70 FCIDLP C[C@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160093643 488789478 /nfs/dbraw/zinc/78/94/78/488789478.db2.gz CKARPVJIONMRNZ-QGZVFWFLSA-N 2 2 360.506 0.545 20 70 FCIDLP C[N@@H+]1CCO[C@@H]2CN(C(=O)NC3CC[NH+](C[C@@H]4CCOC4)CC3)C[C@@H]21 ZINC000161054021 488794520 /nfs/dbraw/zinc/79/45/20/488794520.db2.gz ALFVZODCMHXOAB-BHYGNILZSA-N 2 2 352.479 0.212 20 70 FCIDLP C[N@H+]1CCO[C@@H]2CN(C(=O)NC3CC[NH+](C[C@@H]4CCOC4)CC3)C[C@@H]21 ZINC000161054021 488794522 /nfs/dbraw/zinc/79/45/22/488794522.db2.gz ALFVZODCMHXOAB-BHYGNILZSA-N 2 2 352.479 0.212 20 70 FCIDLP CC[N@H+](Cc1cnc(N2CC[NH+](C)CC2)nc1)[C@H]1CCS(=O)(=O)C1 ZINC000160568469 488791915 /nfs/dbraw/zinc/79/19/15/488791915.db2.gz DNHHZGITRUTPAN-HNNXBMFYSA-N 2 2 353.492 0.237 20 70 FCIDLP CC[N@@H+](Cc1cnc(N2CC[NH+](C)CC2)nc1)[C@H]1CCS(=O)(=O)C1 ZINC000160568469 488791916 /nfs/dbraw/zinc/79/19/16/488791916.db2.gz DNHHZGITRUTPAN-HNNXBMFYSA-N 2 2 353.492 0.237 20 70 FCIDLP Cn1cc[nH+]c1N1CC[NH+](CC(=O)NC[C@@H](c2ccccc2)[NH+](C)C)CC1 ZINC000159416086 488785110 /nfs/dbraw/zinc/78/51/10/488785110.db2.gz JTILZLMWGMQBNI-SFHVURJKSA-N 3 2 370.501 0.961 20 70 FCIDLP C[NH+](C)C1CCN(CCNC(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1 ZINC000160996460 488794486 /nfs/dbraw/zinc/79/44/86/488794486.db2.gz WGARFIKKGPNZKC-UHFFFAOYSA-N 2 2 374.533 0.935 20 70 FCIDLP CC[N@@H+]1CCCN(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000159704672 488786993 /nfs/dbraw/zinc/78/69/93/488786993.db2.gz YSHBDANDXIVSIB-UHFFFAOYSA-N 2 2 361.494 0.336 20 70 FCIDLP CC[N@H+]1CCCN(C(=O)NCC[NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000159704672 488786994 /nfs/dbraw/zinc/78/69/94/488786994.db2.gz YSHBDANDXIVSIB-UHFFFAOYSA-N 2 2 361.494 0.336 20 70 FCIDLP C[NH+]1CCN(c2ncccc2CNC(=O)[C@H]2CCn3cc[nH+]c3C2)CC1 ZINC000160754664 488793693 /nfs/dbraw/zinc/79/36/93/488793693.db2.gz PZLHHSPZBIHZIR-HNNXBMFYSA-N 2 2 354.458 0.909 20 70 FCIDLP CCC(=O)N1CC[C@@H](C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)C1 ZINC000161136889 488795007 /nfs/dbraw/zinc/79/50/07/488795007.db2.gz GWOPGQXJALOMTA-OAHLLOKOSA-N 2 2 350.507 0.920 20 70 FCIDLP CC[N@@H+]1CCCN(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)CC1 ZINC000159840935 488787896 /nfs/dbraw/zinc/78/78/96/488787896.db2.gz KFLQXIYJPRCSSU-UHFFFAOYSA-N 2 2 360.524 0.233 20 70 FCIDLP CC[N@H+]1CCCN(C(=O)NC2CC[NH+](CCS(C)(=O)=O)CC2)CC1 ZINC000159840935 488787898 /nfs/dbraw/zinc/78/78/98/488787898.db2.gz KFLQXIYJPRCSSU-UHFFFAOYSA-N 2 2 360.524 0.233 20 70 FCIDLP C[C@H]([NH2+]C1CC[NH+](CC(=O)N(C)C)CC1)c1ccc(-n2cnnn2)cc1 ZINC000160431262 488791533 /nfs/dbraw/zinc/79/15/33/488791533.db2.gz TYMIEDGXUIEDCP-AWEZNQCLSA-N 2 2 357.462 0.866 20 70 FCIDLP CCC(=O)N1CC[C@H](C(=O)NC2CC[NH+](C3CC[NH+](C)CC3)CC2)C1 ZINC000161136784 488795340 /nfs/dbraw/zinc/79/53/40/488795340.db2.gz GWOPGQXJALOMTA-HNNXBMFYSA-N 2 2 350.507 0.920 20 70 FCIDLP O=C(C[NH+]1CCN(c2ccccn2)CC1)NC[C@@H](O)C[NH+]1CCCCC1 ZINC000160442770 488791472 /nfs/dbraw/zinc/79/14/72/488791472.db2.gz XXRACTHKMUSACO-QGZVFWFLSA-N 2 2 361.490 0.167 20 70 FCIDLP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@@H+](C)CC(C)(CO)CO)CC1 ZINC000159560005 488786402 /nfs/dbraw/zinc/78/64/02/488786402.db2.gz CJKKXIFRWBMQPN-UHFFFAOYSA-N 2 2 363.502 0.562 20 70 FCIDLP Cc1ccccc1C[NH+]1CCN(C(=O)C[N@H+](C)CC(C)(CO)CO)CC1 ZINC000159560005 488786403 /nfs/dbraw/zinc/78/64/03/488786403.db2.gz CJKKXIFRWBMQPN-UHFFFAOYSA-N 2 2 363.502 0.562 20 70 FCIDLP C[NH+]1CCC(CNC(=O)CCC(=O)N2CCN(c3cccc[nH+]3)CC2)CC1 ZINC000159903640 488787964 /nfs/dbraw/zinc/78/79/64/488787964.db2.gz CFTLXYCBDMAZJJ-UHFFFAOYSA-N 2 2 373.501 0.968 20 70 FCIDLP C[C@@H](CNC(=O)N1CC[NH+](Cc2ccccn2)CC1)C[NH+]1CCN(C)CC1 ZINC000160385424 488790815 /nfs/dbraw/zinc/79/08/15/488790815.db2.gz VFGQKLUEYDGUSR-SFHVURJKSA-N 2 2 374.533 0.792 20 70 FCIDLP C[N@H+](CC(=O)N1CCC[C@@H]1C(=O)N1CC[NH+](C)CC1)[C@@H]1CCSC1 ZINC000161000954 488794453 /nfs/dbraw/zinc/79/44/53/488794453.db2.gz RJOKATHGDHFYFC-HUUCEWRRSA-N 2 2 354.520 0.189 20 70 FCIDLP C[N@@H+](CC(=O)N1CCC[C@@H]1C(=O)N1CC[NH+](C)CC1)[C@@H]1CCSC1 ZINC000161000954 488794455 /nfs/dbraw/zinc/79/44/55/488794455.db2.gz RJOKATHGDHFYFC-HUUCEWRRSA-N 2 2 354.520 0.189 20 70 FCIDLP CN1CC[NH+](CCCCNC(=O)N2CC[NH+](Cc3ccccn3)CC2)CC1 ZINC000160313213 488790377 /nfs/dbraw/zinc/79/03/77/488790377.db2.gz DPRNCOJKGGJIKZ-UHFFFAOYSA-N 2 2 374.533 0.936 20 70 FCIDLP CC(C)C[N@@H+]1CCCC[C@H]1CNC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000161008255 527967038 /nfs/dbraw/zinc/96/70/38/527967038.db2.gz SOGSCPSNNGJLCL-ROUUACIJSA-N 2 2 370.538 0.831 20 70 FCIDLP CC(C)C[N@H+]1CCCC[C@H]1CNC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000161008255 527967041 /nfs/dbraw/zinc/96/70/41/527967041.db2.gz SOGSCPSNNGJLCL-ROUUACIJSA-N 2 2 370.538 0.831 20 70 FCIDLP C[C@@H](CN1CC[NH+](C)CC1)NC(=O)N1CC[NH+](Cc2ccccn2)CC1 ZINC000160093522 488789469 /nfs/dbraw/zinc/78/94/69/488789469.db2.gz CKARPVJIONMRNZ-KRWDZBQOSA-N 2 2 360.506 0.545 20 70 FCIDLP CCC[C@@H]1CN(C(=O)NCCC[NH+]2CCOCC2)CC[N@@H+]1CCOC ZINC000159654087 488787039 /nfs/dbraw/zinc/78/70/39/488787039.db2.gz LASBVLJFFJMESB-QGZVFWFLSA-N 2 2 356.511 0.851 20 70 FCIDLP CCC[C@@H]1CN(C(=O)NCCC[NH+]2CCOCC2)CC[N@H+]1CCOC ZINC000159654087 488787042 /nfs/dbraw/zinc/78/70/42/488787042.db2.gz LASBVLJFFJMESB-QGZVFWFLSA-N 2 2 356.511 0.851 20 70 FCIDLP CC(C)C[N@@H+]1CCCC[C@@H]1CNC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000161008131 527963674 /nfs/dbraw/zinc/96/36/74/527963674.db2.gz SOGSCPSNNGJLCL-MSOLQXFVSA-N 2 2 370.538 0.831 20 70 FCIDLP CC(C)C[N@H+]1CCCC[C@@H]1CNC(=O)N(C)C[C@H](O)C[NH+]1CCOCC1 ZINC000161008131 527963685 /nfs/dbraw/zinc/96/36/85/527963685.db2.gz SOGSCPSNNGJLCL-MSOLQXFVSA-N 2 2 370.538 0.831 20 70 FCIDLP CC[N@@H+]1CCCN(C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000159734912 529026999 /nfs/dbraw/zinc/02/69/99/529026999.db2.gz HBVXRGOVXIEDJI-KRWDZBQOSA-N 2 2 356.536 0.932 20 70 FCIDLP CC[N@H+]1CCCN(C(=O)NC[C@@]2([NH+]3CCOCC3)CCSC2)CC1 ZINC000159734912 529027004 /nfs/dbraw/zinc/02/70/04/529027004.db2.gz HBVXRGOVXIEDJI-KRWDZBQOSA-N 2 2 356.536 0.932 20 70 FCIDLP C[C@H](CNC(=O)NCCCCN1CC[NH+](C)CC1)C[NH+]1CCOCC1 ZINC000160433715 488791789 /nfs/dbraw/zinc/79/17/89/488791789.db2.gz RYDHYTOHUKSMAV-QGZVFWFLSA-N 2 2 355.527 0.282 20 70 FCIDLP C[N@H+](CC(=O)N1CCC[C@H]1C(=O)N1CC[NH+](C)CC1)[C@@H]1CCSC1 ZINC000161000831 488794835 /nfs/dbraw/zinc/79/48/35/488794835.db2.gz RJOKATHGDHFYFC-CABCVRRESA-N 2 2 354.520 0.189 20 70 FCIDLP C[N@@H+](CC(=O)N1CCC[C@H]1C(=O)N1CC[NH+](C)CC1)[C@@H]1CCSC1 ZINC000161000831 488794837 /nfs/dbraw/zinc/79/48/37/488794837.db2.gz RJOKATHGDHFYFC-CABCVRRESA-N 2 2 354.520 0.189 20 70 FCIDLP CCC[C@H]1CN(C(=O)NCCC[NH+]2CCOCC2)CC[N@@H+]1CCOC ZINC000159654240 488786784 /nfs/dbraw/zinc/78/67/84/488786784.db2.gz LASBVLJFFJMESB-KRWDZBQOSA-N 2 2 356.511 0.851 20 70 FCIDLP CCC[C@H]1CN(C(=O)NCCC[NH+]2CCOCC2)CC[N@H+]1CCOC ZINC000159654240 488786786 /nfs/dbraw/zinc/78/67/86/488786786.db2.gz LASBVLJFFJMESB-KRWDZBQOSA-N 2 2 356.511 0.851 20 70 FCIDLP CC(C)[C@@H]1C[N@H+](C)CCN1C(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000159988695 488788328 /nfs/dbraw/zinc/78/83/28/488788328.db2.gz XZONYZODCCXHAW-SFHVURJKSA-N 2 2 369.554 0.358 20 70 FCIDLP CC(C)[C@@H]1C[N@@H+](C)CCN1C(=O)NCCCCN1CC[NH+](CCO)CC1 ZINC000159988695 488788331 /nfs/dbraw/zinc/78/83/31/488788331.db2.gz XZONYZODCCXHAW-SFHVURJKSA-N 2 2 369.554 0.358 20 70 FCIDLP C[C@H](CNC(=O)N1CC[NH+](Cc2ccccn2)CC1)C[NH+]1CCOCC1 ZINC000160337396 488790511 /nfs/dbraw/zinc/79/05/11/488790511.db2.gz WKMZMHKINJORIW-QGZVFWFLSA-N 2 2 361.490 0.877 20 70 FCIDLP C[NH+]1CCN(c2ncccc2CNC(=O)[C@@H]2CCn3cc[nH+]c3C2)CC1 ZINC000160754532 488793749 /nfs/dbraw/zinc/79/37/49/488793749.db2.gz PZLHHSPZBIHZIR-OAHLLOKOSA-N 2 2 354.458 0.909 20 70 FCIDLP CCC(CC)(C[NH3+])C(=O)N1CC[NH+]([C@@H](C)C(=O)N2CCOCC2)CC1 ZINC000161282688 488795728 /nfs/dbraw/zinc/79/57/28/488795728.db2.gz CBZJGHVHPRUHAR-HNNXBMFYSA-N 2 2 354.495 0.143 20 70 FCIDLP CCC[C@@H]1CN(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CC[N@@H+]1CCOC ZINC000160325258 488790554 /nfs/dbraw/zinc/79/05/54/488790554.db2.gz RBHPQTREKGGGAW-DLBZAZTESA-N 2 2 356.511 0.849 20 70 FCIDLP CCC[C@@H]1CN(C(=O)N[C@@H](C)C[NH+]2CCOCC2)CC[N@H+]1CCOC ZINC000160325258 488790557 /nfs/dbraw/zinc/79/05/57/488790557.db2.gz RBHPQTREKGGGAW-DLBZAZTESA-N 2 2 356.511 0.849 20 70 FCIDLP