smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1cc(N)cc(CO)c1 ZINC000027524641 563043086 /nfs/dbraw/zinc/04/30/86/563043086.db2.gz MLRHVSWPLFBHCU-UHFFFAOYSA-N 0 3 429.524 3.498 1 10 IGCFHN COc1cc(C[C@H]2NCCc3cc(O)c(O)cc32)cc(I)c1OC ZINC000028001366 563049250 /nfs/dbraw/zinc/04/92/50/563049250.db2.gz SZJVEHVGTZMPSL-CQSZACIVSA-N 0 3 441.265 3.149 1 10 IGCFHN CCOC(=O)COc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12 ZINC000027858346 563047490 /nfs/dbraw/zinc/04/74/90/563047490.db2.gz OCJYFEUOQDYVDJ-UHFFFAOYSA-N 0 3 446.507 3.170 1 10 IGCFHN CCN(CC)CCn1nc2c3c1ccc(NCCN1CCOCC1)c3C(=O)c1ccccc1-2 ZINC000028759644 563063611 /nfs/dbraw/zinc/06/36/11/563063611.db2.gz DSBFQKWGMMGSTP-UHFFFAOYSA-N 0 3 447.583 3.334 1 10 IGCFHN CS(=O)(=O)N(C[C@@H](O)CO)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026852163 563037821 /nfs/dbraw/zinc/03/78/21/563037821.db2.gz HUOOILUGIKJXKL-GOSISDBHSA-N 0 3 437.521 3.251 1 10 IGCFHN Cc1cc2c(o1)c(NCCN(C)C)c1c(c2NCCN(C)C)C(=O)c2ccccc2C1=O ZINC000066066005 563157039 /nfs/dbraw/zinc/15/70/39/563157039.db2.gz CKWASGQMRNVGEM-UHFFFAOYSA-N 0 3 434.540 3.464 1 10 IGCFHN CCNC(=O)Oc1cccc2c1ccc1nc3cccc(C(=O)NCCN(C)C)c3nc12 ZINC000027850081 563047306 /nfs/dbraw/zinc/04/73/06/563047306.db2.gz HUGNQLRMXGSIFH-UHFFFAOYSA-N 0 3 431.496 3.336 1 10 IGCFHN Cn1nccc1C(=O)NC[C@@H]1CCC2(CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)O1 ZINC000011911213 562979793 /nfs/dbraw/zinc/97/97/93/562979793.db2.gz XPWCONMUBPQYAH-IBGZPJMESA-N 0 3 434.540 3.223 1 10 IGCFHN COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(I)c1OC ZINC000028001361 563049224 /nfs/dbraw/zinc/04/92/24/563049224.db2.gz SZJVEHVGTZMPSL-AWEZNQCLSA-N 0 3 441.265 3.149 1 10 IGCFHN CCOc1nc2ccccc2nc1C(=O)Nc1ccc(O)c(CN2CCN(CC)CC2)c1 ZINC000040565655 563104874 /nfs/dbraw/zinc/10/48/74/563104874.db2.gz IRTLLHBENDOFNZ-UHFFFAOYSA-N 0 3 435.528 3.124 1 10 IGCFHN COc1ccc(N2CCN(CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)cc1 ZINC000040861035 563108022 /nfs/dbraw/zinc/10/80/22/563108022.db2.gz RLJNOVFKZCYMTH-UHFFFAOYSA-N 0 3 433.556 3.213 1 10 in-vitro IGCFHN CN(C)CCn1nc2c3c1ccc(NCC/C=C/CCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095586550 563189306 /nfs/dbraw/zinc/18/93/06/563189306.db2.gz OHYWXRFHVAUUOW-ONEGZZNKSA-N 0 3 430.556 3.268 1 10 IGCFHN CN(C)CCn1nc2c3c1ccc(NCC/C=C\CCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095588901 563189481 /nfs/dbraw/zinc/18/94/81/563189481.db2.gz OHYWXRFHVAUUOW-ARJAWSKDSA-N 0 3 430.556 3.268 1 10 IGCFHN C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095599240 563192445 /nfs/dbraw/zinc/19/24/45/563192445.db2.gz HWXSLMBRTOGLCI-OHUGHZGNSA-N 0 3 439.600 3.034 1 10 IGCFHN COc1cccc2c1ccc1nc3cccc(C(=O)NC[C@@H](CN(C)C)N(C)C)c3nc12 ZINC000027858517 563047472 /nfs/dbraw/zinc/04/74/72/563047472.db2.gz SPEICNFQPKVNFM-INIZCTEOSA-N 0 3 431.540 3.166 1 10 IGCFHN NC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000013582443 562994799 /nfs/dbraw/zinc/99/47/99/562994799.db2.gz JVGGPWIASBTPGW-UHFFFAOYSA-N 0 3 434.540 3.183 1 10 IGCFHN COc1cc2c(cc1OC)C(=O)N([C@@H]1CCCN(CCCOc3ccc(N)cc3)C1)CC2 ZINC000013558950 562993660 /nfs/dbraw/zinc/99/36/60/562993660.db2.gz FOHNDPKHUOZSGF-HXUWFJFHSA-N 0 3 439.556 3.218 1 10 IGCFHN CC(=O)Nc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1I ZINC000013758578 563004675 /nfs/dbraw/zinc/00/46/75/563004675.db2.gz RYXNEHUZFJQFDO-MRXNPFEDSA-N 0 3 438.265 3.090 1 10 IGCFHN COc1cccc2c1ccc1nc3cccc(C(=O)NC[C@H](CN(C)C)N(C)C)c3nc12 ZINC000027858523 563047445 /nfs/dbraw/zinc/04/74/45/563047445.db2.gz SPEICNFQPKVNFM-MRXNPFEDSA-N 0 3 431.540 3.166 1 10 IGCFHN Cn1nccc1C(=O)NC[C@H]1CCC2(CC[NH+](Cc3c([O-])ccc4ccccc43)CC2)O1 ZINC000011911214 562979783 /nfs/dbraw/zinc/97/97/83/562979783.db2.gz XPWCONMUBPQYAH-LJQANCHMSA-N 0 3 434.540 3.223 1 10 IGCFHN COc1ccc(N2CCN(CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)c(OC)c1 ZINC000013582441 562994783 /nfs/dbraw/zinc/99/47/83/562994783.db2.gz BACQGYHNOMRIBQ-UHFFFAOYSA-N 0 3 436.556 3.429 1 10 IGCFHN Cn1c(=O)cc(-c2ccncc2F)nc1N1CCN[C@@H](c2ccc(N3CCCCC3)cc2)C1 ZINC000035902450 563090362 /nfs/dbraw/zinc/09/03/62/563090362.db2.gz WZLGDAVCIJNTRF-HSZRJFAPSA-N 0 3 448.546 3.123 1 10 IGCFHN CN(C)CCn1nc2c3c1ccc(NCCCCCCN1CC1)c3C(=O)c1ccncc1-2 ZINC000095590411 563189988 /nfs/dbraw/zinc/18/99/88/563189988.db2.gz GRCPSNKHDDMKCB-UHFFFAOYSA-N 0 3 432.572 3.492 1 10 IGCFHN CC(=O)Nc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1I ZINC000013758576 563004678 /nfs/dbraw/zinc/00/46/78/563004678.db2.gz RYXNEHUZFJQFDO-INIZCTEOSA-N 0 3 438.265 3.090 1 10 IGCFHN COc1cc2c(cc1OC)C(=O)N([C@H]1CCCN(CCCOc3ccc(N)cc3)C1)CC2 ZINC000013558951 562993679 /nfs/dbraw/zinc/99/36/79/562993679.db2.gz FOHNDPKHUOZSGF-FQEVSTJZSA-N 0 3 439.556 3.218 1 10 IGCFHN CS(=O)(=O)N(C[C@H](O)CO)c1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000026852169 563037789 /nfs/dbraw/zinc/03/77/89/563037789.db2.gz HUOOILUGIKJXKL-SFHVURJKSA-N 0 3 437.521 3.251 1 10 IGCFHN