smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1Br)CCN(CCCC[NH+](C)C)C[C@@H]2c1ccccc1 ZINC000013743892 563003679 /nfs/dbraw/zinc/00/36/79/563003679.db2.gz HXQUNKIFYHBJDP-OAQYLSRUSA-N 1 3 431.418 4.790 1 0 IJAFHO CC(C)C[NH+](CCCN1CCN(CCCNc2ccnc3ccccc32)CC1)CC(C)C ZINC000027212453 563041087 /nfs/dbraw/zinc/04/10/87/563041087.db2.gz FDBZPYUMWJSWJE-UHFFFAOYSA-N 1 3 439.692 4.659 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCCCC[NH+]4CCCC4)c4ccccc4n3)cc2)CC1 ZINC000028247811 563052218 /nfs/dbraw/zinc/05/22/18/563052218.db2.gz KUVVWDBCEHHCAU-UHFFFAOYSA-N 1 3 443.639 4.942 1 0 IJAFHO N[C@@H](CCCC[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)N1Cc2ccccc2C1 ZINC000045497382 563134544 /nfs/dbraw/zinc/13/45/44/563134544.db2.gz LYXYQRZGJCPPNZ-MHZLTWQESA-N 1 3 427.592 4.729 1 0 IJAFHO CCCC[C@H](C[NH2+]Cc1ccccc1)N1CCN(CC(C)C)[C@H](Cc2ccc(O)cc2)C1 ZINC000045287027 563128413 /nfs/dbraw/zinc/12/84/13/563128413.db2.gz RMCKEXDLSBTPAH-KAYWLYCHSA-N 1 3 437.672 4.926 1 0 IJAFHO C[NH+](C)CCCNc1nc(NCCC2=CCCCC2)nc(NCCC2=CCCCC2)n1 ZINC000073200510 563170342 /nfs/dbraw/zinc/17/03/42/563170342.db2.gz DGJGVBXSAKSZDP-UHFFFAOYSA-N 1 3 427.641 4.840 1 0 IJAFHO COc1ccc([C@@H](C[NH2+]CCc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028523902 563056377 /nfs/dbraw/zinc/05/63/77/563056377.db2.gz ZZMPTQZANQVWEF-MUUNZHRXSA-N 1 3 435.656 4.827 1 0 IJAFHO CC[NH+](CC)CCC[C@H](C)N[C@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1O ZINC000013652393 562999325 /nfs/dbraw/zinc/99/93/25/562999325.db2.gz WYUVQUNKLDFJFC-KCXKOMAXSA-N 1 3 437.628 4.546 1 0 IJAFHO N=C(N)Nc1ccc(C(=O)c2ccc(NC(=O)CCCCCCCCCC[NH3+])cc2)cc1 ZINC000095596999 563191673 /nfs/dbraw/zinc/19/16/73/563191673.db2.gz LGRHQDNTYMRQKF-UHFFFAOYSA-N 1 3 437.588 4.631 1 0 IJAFHO COc1cc2c(cc1NCC[NH+](C)C)nc(Nc1c(C)cccc1Cl)c1cnc(C)n12 ZINC000026843743 563037618 /nfs/dbraw/zinc/03/76/18/563037618.db2.gz RLWBKJAKBDHDLB-UHFFFAOYSA-N 1 3 438.963 4.878 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCC[C@@H]4CCC[N@@H+]4C)c4ccccc4n3)cc2)CC1 ZINC000028240095 563052143 /nfs/dbraw/zinc/05/21/43/563052143.db2.gz DJGHRRCZAKYAFO-QFIPXVFZSA-N 1 3 429.612 4.550 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCC[C@@H]4CCC[N@H+]4C)c4ccccc4n3)cc2)CC1 ZINC000028240095 563052144 /nfs/dbraw/zinc/05/21/44/563052144.db2.gz DJGHRRCZAKYAFO-QFIPXVFZSA-N 1 3 429.612 4.550 1 0 IJAFHO O=C(NC[C@H]1CCC[N@@H+](C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472194 563055581 /nfs/dbraw/zinc/05/55/81/563055581.db2.gz JWJCLXLJNHPBMJ-HSZRJFAPSA-N 1 3 448.655 4.721 1 0 IJAFHO O=C(NC[C@H]1CCC[N@H+](C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472194 563055582 /nfs/dbraw/zinc/05/55/82/563055582.db2.gz JWJCLXLJNHPBMJ-HSZRJFAPSA-N 1 3 448.655 4.721 1 0 IJAFHO CN1CCN(Cc2cccc(-c3cc(NCC[C@@H]4CCC[N@@H+]4C)c4ccccc4n3)c2)CC1 ZINC000028244590 563052071 /nfs/dbraw/zinc/05/20/71/563052071.db2.gz UHZPFCPIIWNTJL-DEOSSOPVSA-N 1 3 443.639 4.545 1 0 IJAFHO CN1CCN(Cc2cccc(-c3cc(NCC[C@@H]4CCC[N@H+]4C)c4ccccc4n3)c2)CC1 ZINC000028244590 563052073 /nfs/dbraw/zinc/05/20/73/563052073.db2.gz UHZPFCPIIWNTJL-DEOSSOPVSA-N 1 3 443.639 4.545 1 0 IJAFHO COc1cc(C[NH2+]CCCCNc2c3ccccc3nc3c2CCCC3)cc2c1OCO2 ZINC000066252422 563160208 /nfs/dbraw/zinc/16/02/08/563160208.db2.gz BBNKADDZFBAJIC-UHFFFAOYSA-N 1 3 433.552 4.833 1 0 IJAFHO N[C@@H](CC[NH2+]C1CCN(c2cccc(C(F)(F)F)c2)CC1)Cc1ccc(F)c(F)c1 ZINC000045194797 563124314 /nfs/dbraw/zinc/12/43/14/563124314.db2.gz PFFOUEBCRBNKLF-KRWDZBQOSA-N 1 3 427.461 4.502 1 0 IJAFHO O=C(NC[C@@H]1CCC[N@@H+](C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472191 563055539 /nfs/dbraw/zinc/05/55/39/563055539.db2.gz JWJCLXLJNHPBMJ-QHCPKHFHSA-N 1 3 448.655 4.721 1 0 IJAFHO O=C(NC[C@@H]1CCC[N@H+](C2CCN(CC3CCCCC3)CC2)C1)c1ccc2ncccc2c1 ZINC000028472191 563055540 /nfs/dbraw/zinc/05/55/40/563055540.db2.gz JWJCLXLJNHPBMJ-QHCPKHFHSA-N 1 3 448.655 4.721 1 0 IJAFHO CC[NH+](CC)CCC[C@H](C)Nc1nc(NC)nc(NCc2ccc(Cl)cc2Cl)n1 ZINC000028817867 563064832 /nfs/dbraw/zinc/06/48/32/563064832.db2.gz FTTQPHAONVFLKW-AWEZNQCLSA-N 1 3 440.423 4.755 1 0 IJAFHO COCCNCc1ccc(-c2ccccc2C[NH2+]C2CCN(Cc3ccccc3)CC2)cc1 ZINC000045323935 563130781 /nfs/dbraw/zinc/13/07/81/563130781.db2.gz XVKKFKSBTFNFJN-UHFFFAOYSA-N 1 3 443.635 4.844 1 0 IJAFHO CCOc1ccc([C@@H]2CN(C)Cc3cc(OCCC[NH+]4CCC(F)CC4)ccc32)cc1 ZINC000028893005 563068627 /nfs/dbraw/zinc/06/86/27/563068627.db2.gz IUSJINNBGHLFTG-SANMLTNESA-N 1 3 426.576 4.865 1 0 IJAFHO CC[NH+](CC)CCC[C@@H](C)N[C@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@@H](C)[C@@H]1O ZINC000013652392 562999338 /nfs/dbraw/zinc/99/93/38/562999338.db2.gz WYUVQUNKLDFJFC-SYUUKGODSA-N 1 3 437.628 4.546 1 0 IJAFHO CN(C)CCSc1nc(-c2ccco2)cc(-c2ccc(SCC[NH+](C)C)cc2)n1 ZINC000040875302 563109341 /nfs/dbraw/zinc/10/93/41/563109341.db2.gz GJZDNVPIQJTKHB-UHFFFAOYSA-N 1 3 428.627 4.711 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCCCCC[NH+](C)C)c4ccccc4n3)cc2)CC1 ZINC000028240088 563052123 /nfs/dbraw/zinc/05/21/23/563052123.db2.gz LAGKLFAMXTWUMF-UHFFFAOYSA-N 1 3 431.628 4.797 1 0 IJAFHO CC[NH+](CC)CCC[C@H](C)N[C@@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@H](C)[C@@H]1O ZINC000096941847 563200355 /nfs/dbraw/zinc/20/03/55/563200355.db2.gz WYUVQUNKLDFJFC-MZFMZNHHSA-N 1 3 437.628 4.546 1 0 IJAFHO CC[NH+](CC)CCC[C@@H](C)Nc1nc(NC)nc(NCc2ccc(Cl)cc2Cl)n1 ZINC000028817865 563064909 /nfs/dbraw/zinc/06/49/09/563064909.db2.gz FTTQPHAONVFLKW-CQSZACIVSA-N 1 3 440.423 4.755 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCC[C@H]4CCC[N@@H+]4C)c4ccccc4n3)cc2)CC1 ZINC000028240101 563052112 /nfs/dbraw/zinc/05/21/12/563052112.db2.gz DJGHRRCZAKYAFO-JOCHJYFZSA-N 1 3 429.612 4.550 1 0 IJAFHO CN1CCN(c2ccc(-c3cc(NCC[C@H]4CCC[N@H+]4C)c4ccccc4n3)cc2)CC1 ZINC000028240101 563052113 /nfs/dbraw/zinc/05/21/13/563052113.db2.gz DJGHRRCZAKYAFO-JOCHJYFZSA-N 1 3 429.612 4.550 1 0 IJAFHO Cc1cc(N2CC[NH2+]CC2)c2cc(NC(=O)Nc3ccc(Cl)c(Cl)c3)ccc2n1 ZINC000045188092 563123016 /nfs/dbraw/zinc/12/30/16/563123016.db2.gz IJVUWHQLPXLYTE-UHFFFAOYSA-N 1 3 430.339 4.904 1 0 IJAFHO CN1CCN(Cc2cccc(-c3cc(NCCC[NH+]4CCCC4)c4ccccc4n3)c2)CC1 ZINC000028642525 563060553 /nfs/dbraw/zinc/06/05/53/563060553.db2.gz BDCLTSAMXKNHRU-UHFFFAOYSA-N 1 3 443.639 4.547 1 0 IJAFHO COCCNCc1ccc(-c2cccc(C[NH2+]C3CCN(Cc4ccccc4)CC3)c2)cc1 ZINC000045210560 563125331 /nfs/dbraw/zinc/12/53/31/563125331.db2.gz VINXJWPEQYYTEU-UHFFFAOYSA-N 1 3 443.635 4.844 1 0 IJAFHO CN1CCN(Cc2cccc(-c3cc(NCC[C@H]4CCC[N@@H+]4C)c4ccccc4n3)c2)CC1 ZINC000028244598 563052086 /nfs/dbraw/zinc/05/20/86/563052086.db2.gz UHZPFCPIIWNTJL-XMMPIXPASA-N 1 3 443.639 4.545 1 0 IJAFHO CN1CCN(Cc2cccc(-c3cc(NCC[C@H]4CCC[N@H+]4C)c4ccccc4n3)c2)CC1 ZINC000028244598 563052088 /nfs/dbraw/zinc/05/20/88/563052088.db2.gz UHZPFCPIIWNTJL-XMMPIXPASA-N 1 3 443.639 4.545 1 0 IJAFHO C[NH+](C)CCCNc1nc(NC2CCCCCC2)nc(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038898 563071748 /nfs/dbraw/zinc/07/17/48/563071748.db2.gz UBLULRWJWPPBLK-UHFFFAOYSA-N 1 3 441.668 4.751 1 0 IJAFHO CN(C)CCOC(=O)C(C[NH3+])(Cc1ccc2ccccc2c1)Cc1ccc2ccccc2c1 ZINC000095576616 563186045 /nfs/dbraw/zinc/18/60/45/563186045.db2.gz JPUPJBPRUXEGEO-UHFFFAOYSA-N 1 3 440.587 4.828 1 0 IJAFHO CCC[NH+](CCC)CCCN1CCN(CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000022453613 563025620 /nfs/dbraw/zinc/02/56/20/563025620.db2.gz SZGHIAIVDAQRBI-UHFFFAOYSA-N 1 3 446.083 4.820 1 0 IJAFHO Cc1cccc(N2CCN(CCCCCC[NH+]3CCN(c4cccc(C)c4)CC3)CC2)c1 ZINC000038216590 563097081 /nfs/dbraw/zinc/09/70/81/563097081.db2.gz CQEUVRXXXLSTIL-UHFFFAOYSA-N 1 3 434.672 4.808 1 0 in-vivo IJAFHO COc1ccc([C@H](C[NH2+]CCc2ccc(C)cc2)N2CCN(C3CCCCC3)CC2)cc1 ZINC000028523903 563056348 /nfs/dbraw/zinc/05/63/48/563056348.db2.gz ZZMPTQZANQVWEF-NDEPHWFRSA-N 1 3 435.656 4.827 1 0 IJAFHO CCOc1ccc([C@H]2CN(C)Cc3cc(OCCC[NH+]4CCC(F)CC4)ccc32)cc1 ZINC000028893012 563068618 /nfs/dbraw/zinc/06/86/18/563068618.db2.gz IUSJINNBGHLFTG-AREMUKBSSA-N 1 3 426.576 4.865 1 0 IJAFHO COc1cc2c(cc1Br)CCN(CCCC[NH+](C)C)C[C@H]2c1ccccc1 ZINC000013743893 563003766 /nfs/dbraw/zinc/00/37/66/563003766.db2.gz HXQUNKIFYHBJDP-NRFANRHFSA-N 1 3 431.418 4.790 1 0 IJAFHO CN(C)CCOc1ccc(-c2cncc(-c3cc4ccccc4n3CC[NH+](C)C)c2)cc1 ZINC000040403567 563101053 /nfs/dbraw/zinc/10/10/53/563101053.db2.gz SLHFYYYWXPOQRE-UHFFFAOYSA-N 1 3 428.580 4.872 1 0 IJAFHO CN(C)CCOc1ccc(-c2cncc(-c3cc4cc(O)ccc4n3CC[NH+](C)C)c2)cc1 ZINC000040848197 563107774 /nfs/dbraw/zinc/10/77/74/563107774.db2.gz VIKITTSYXORBKR-UHFFFAOYSA-N 1 3 444.579 4.578 1 0 IJAFHO