smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2nc3cc(Cl)ccc3c(NCCC[NH2+]Cc3cc(OC)c(OC)c(OC)c3)c2c1 ZINC000006004461 562936176 /nfs/dbraw/zinc/93/61/76/562936176.db2.gz DOXKWTFYXUYXBD-UHFFFAOYSA-N 1 3 496.007 5.668 1 10 JKCFHO CC(C)(c1ccc([O-])c(C[NH+]2CCCCCC2)c1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026499322 563028963 /nfs/dbraw/zinc/02/89/63/563028963.db2.gz GHZGEEOGCPBASL-UHFFFAOYSA-N 1 3 450.667 6.176 1 10 in-vivo JKCFHO [NH3+]CCCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026846552 563037122 /nfs/dbraw/zinc/03/71/22/563037122.db2.gz IPESFPFRHAKJCI-UHFFFAOYSA-N 1 3 489.623 7.447 1 10 JKCFHO c1ccc2c(c1)nccc2NCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000032130655 563109524 /nfs/dbraw/zinc/10/95/24/563109524.db2.gz GSILVIRHZQJUGG-UHFFFAOYSA-N 1 3 484.603 7.951 1 10 JKCFHO CN(CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC[NH2+]Cc1ccc2cccnc2c1[O-] ZINC000053243593 563205390 /nfs/dbraw/zinc/20/53/90/563205390.db2.gz MYMSIBNBHHKOSO-UHFFFAOYSA-N 1 3 483.660 5.281 1 10 JKCFHO [O-]c1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCCCC=C(c1ccccc1)c1ccccc1)C2 ZINC000026472411 563028038 /nfs/dbraw/zinc/02/80/38/563028038.db2.gz KAANWQHRRZOPEU-UHFFFAOYSA-N 1 3 494.723 7.429 1 10 JKCFHO [O-]c1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCCC=C(c1ccccc1)c1ccccc1)C2 ZINC000026472411 563028039 /nfs/dbraw/zinc/02/80/39/563028039.db2.gz KAANWQHRRZOPEU-UHFFFAOYSA-N 1 3 494.723 7.429 1 10 JKCFHO Cc1ccc(-c2cc(Nc3cc(C[NH+]4CCCC4)c([O-])c(C[NH+]4CCCC4)c3)c3ccccc3n2)cc1 ZINC000028642019 563072702 /nfs/dbraw/zinc/07/27/02/563072702.db2.gz YNFZIKCGJAFVES-UHFFFAOYSA-N 1 3 492.667 6.851 1 10 JKCFHO c1ccc2c(c1)nccc2NCCCCCOc1ccccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000032130657 563109521 /nfs/dbraw/zinc/10/95/21/563109521.db2.gz IHYMNRRYGDCDCR-UHFFFAOYSA-N 1 3 498.630 8.341 1 10 JKCFHO CCN(CC)C(=O)c1ccc2c(c1)nc1ccccc1c2NC1CC[NH+](Cc2ccccc2)CC1 ZINC000028571466 563071068 /nfs/dbraw/zinc/07/10/68/563071068.db2.gz ZKXFKBLSXXWYLE-UHFFFAOYSA-N 1 3 466.629 5.947 1 10 JKCFHO CCN(CC)CCn1nc2c3c1ccc(NCCCC[NH+](CC)CC)c3C(=O)c1ccccc1-2 ZINC000028757409 563077856 /nfs/dbraw/zinc/07/78/56/563077856.db2.gz TYYZPSJRRDPSCH-UHFFFAOYSA-N 1 3 461.654 5.123 1 10 JKCFHO Cc1ccc2ccc(C[NH2+]CCCN(C)CCCNc3c4ccccc4[nH+]c4c3CCCC4)c([O-])c2n1 ZINC000053229610 563205303 /nfs/dbraw/zinc/20/53/03/563205303.db2.gz AGAKLNYYTKBGGV-UHFFFAOYSA-N 1 3 497.687 5.590 1 10 JKCFHO [O-]c1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(C(F)(F)F)ccc32)cc1C[NH+]1CCCC1 ZINC000001485859 562920184 /nfs/dbraw/zinc/92/01/84/562920184.db2.gz TVXFWWXXRMVWEJ-UHFFFAOYSA-N 1 3 470.539 5.894 1 10 JKCFHO [O-]c1c(C[NH+]2CCCC2)cc(Nc2c3ccccc3nc3cc(Cl)ccc32)cc1C[NH+]1CCCC1 ZINC000040391442 563137839 /nfs/dbraw/zinc/13/78/39/563137839.db2.gz KQNOQWXDKKMFDD-UHFFFAOYSA-N 1 3 487.047 6.682 1 10 JKCFHO [NH3+]CCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026840842 563036854 /nfs/dbraw/zinc/03/68/54/563036854.db2.gz PNSMAJFWLGQLKM-UHFFFAOYSA-N 1 3 461.569 6.667 1 10 JKCFHO [NH3+]CCCCc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000026936938 563037583 /nfs/dbraw/zinc/03/75/83/563037583.db2.gz XSLOTTNMMWZFJM-UHFFFAOYSA-N 1 3 475.596 7.057 1 10 JKCFHO CCN(CC)C(=O)c1cccc2c1nc1ccccc1c2NC1CC[NH+](Cc2ccccc2)CC1 ZINC000028571530 563071095 /nfs/dbraw/zinc/07/10/95/563071095.db2.gz LNRBAZUKEXRQSG-UHFFFAOYSA-N 1 3 466.629 5.947 1 10 JKCFHO CC[N@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1[O-] ZINC000040568655 563146300 /nfs/dbraw/zinc/14/63/00/563146300.db2.gz LFNAZWRHTSKNKM-UHFFFAOYSA-N 1 3 483.534 6.445 1 10 JKCFHO CC[N@@H+](CCCNc1c2ccc(OC)cc2[nH+]c2ccc(C(F)(F)F)cc21)Cc1ccccc1[O-] ZINC000040568655 563146301 /nfs/dbraw/zinc/14/63/01/563146301.db2.gz LFNAZWRHTSKNKM-UHFFFAOYSA-N 1 3 483.534 6.445 1 10 JKCFHO CC[NH+](CC)Cc1cc(Nc2c3[nH]c4ccccc4c3nc3ccccc32)cc(C[NH+](CC)CC)c1[O-] ZINC000001635285 562921990 /nfs/dbraw/zinc/92/19/90/562921990.db2.gz MZKJUDRHSDIMIV-UHFFFAOYSA-N 1 3 495.671 7.002 1 10 JKCFHO [O-]c1c(C[NH+]2CCCCCC2)ccc2c1CC[N@H+](CCC(c1ccccc1)c1ccccc1)C2 ZINC000026477241 563028110 /nfs/dbraw/zinc/02/81/10/563028110.db2.gz XYVJLKCMXMUPKZ-UHFFFAOYSA-N 1 3 454.658 6.349 1 10 JKCFHO [O-]c1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCC(c1ccccc1)c1ccccc1)C2 ZINC000026477241 563028111 /nfs/dbraw/zinc/02/81/11/563028111.db2.gz XYVJLKCMXMUPKZ-UHFFFAOYSA-N 1 3 454.658 6.349 1 10 JKCFHO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C[NH+](CC)CC)c1[O-] ZINC000028009450 563054700 /nfs/dbraw/zinc/05/47/00/563054700.db2.gz YUHLLTBXRPCAPM-UHFFFAOYSA-N 1 3 457.018 5.259 1 10 JKCFHO Oc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1C[NH2+]C[C@@H]1CCCN2CCCC[C@H]12 ZINC000040936414 563158051 /nfs/dbraw/zinc/15/80/51/563158051.db2.gz GLKGRDKANRBKOB-AVRWGWEMSA-N 1 3 451.014 5.692 1 10 JKCFHO CCCCCC[NH+](CCCCCC)CCCCNc1c2ccc(Cl)cc2nc2ccc(OC)cc21 ZINC000045202766 563178995 /nfs/dbraw/zinc/17/89/95/563178995.db2.gz LUNAIBNXRGHJRM-UHFFFAOYSA-N 1 3 498.155 8.705 1 10 JKCFHO