smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1cc(OCc2ccccc2)c2c([nH]c(-c3ccc(F)cc3)c2-c2ccncc2)[nH+]1 ZINC000001489189 581098413 /nfs/dbraw/zinc/09/84/13/581098413.db2.gz JGSOKYHCMXFSQG-UHFFFAOYSA-N 1 2 410.452 5.592 1 0 HKAFLO CCCC(CCC)N1C[C@H]2CCN(c3ccc(Cl)cc3Cl)c3nc(C)[nH+]c1c32 ZINC000001553729 132247199 /nfs/dbraw/zinc/24/71/99/132247199.db2.gz VJJBGPHBOZISOV-OAHLLOKOSA-N 1 2 419.400 6.506 1 0 HKAFLO Cn1cccc1C(=O)N1CCC2(CCC[N@@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956132 132269266 /nfs/dbraw/zinc/26/92/66/132269266.db2.gz CPOAOJXWAHEXOL-UHFFFAOYSA-N 1 2 413.565 5.215 1 0 HKAFLO Cn1cccc1C(=O)N1CCC2(CCC[N@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956132 132269268 /nfs/dbraw/zinc/26/92/68/132269268.db2.gz CPOAOJXWAHEXOL-UHFFFAOYSA-N 1 2 413.565 5.215 1 0 HKAFLO O=C(c1ccco1)N1CCC2(CCC[N@@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956148 132269210 /nfs/dbraw/zinc/26/92/10/132269210.db2.gz NKTLLAFDKOAHDB-UHFFFAOYSA-N 1 2 400.522 5.469 1 0 HKAFLO O=C(c1ccco1)N1CCC2(CCC[N@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956148 132269212 /nfs/dbraw/zinc/26/92/12/132269212.db2.gz NKTLLAFDKOAHDB-UHFFFAOYSA-N 1 2 400.522 5.469 1 0 HKAFLO O=C(c1ccncc1)N1CCC2(CCC[N@@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956203 132269256 /nfs/dbraw/zinc/26/92/56/132269256.db2.gz RJFGJDDGDHWATH-UHFFFAOYSA-N 1 2 411.549 5.271 1 0 HKAFLO O=C(c1ccncc1)N1CCC2(CCC[N@H+](c3cccc(-c4ccccc4)c3)C2)CC1 ZINC000003956203 132269257 /nfs/dbraw/zinc/26/92/57/132269257.db2.gz RJFGJDDGDHWATH-UHFFFAOYSA-N 1 2 411.549 5.271 1 0 HKAFLO CCCC(CCC)N1C[C@@H]2CCN(c3ccc(Cl)cc3Cl)c3nc(C)[nH+]c1c32 ZINC000003988331 132269579 /nfs/dbraw/zinc/26/95/79/132269579.db2.gz VJJBGPHBOZISOV-HNNXBMFYSA-N 1 2 419.400 6.506 1 0 HKAFLO C[NH+]1C=CN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)C=C1 ZINC000005850567 560203537 /nfs/dbraw/zinc/20/35/37/560203537.db2.gz DTHNGLBXMLDUNS-UHFFFAOYSA-N 1 2 403.473 5.888 1 0 in-vitro HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@@H](C)c3ccccc3)c2)n1C ZINC000013524489 581098357 /nfs/dbraw/zinc/09/83/57/581098357.db2.gz MQFHPDFEZJZDIR-INIZCTEOSA-N 1 2 418.541 6.183 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@H](C)c3ccccc3)c2)n1C ZINC000013524492 581098471 /nfs/dbraw/zinc/09/84/71/581098471.db2.gz MQFHPDFEZJZDIR-MRXNPFEDSA-N 1 2 418.541 6.183 1 0 HKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC ZINC000013610079 581095591 /nfs/dbraw/zinc/09/55/91/581095591.db2.gz DRBIGHXBYOJZLO-UHFFFAOYSA-N 1 2 415.449 5.688 1 0 HKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NC4CCCCC4)cc3)c2cc1OC ZINC000013684331 581097405 /nfs/dbraw/zinc/09/74/05/581097405.db2.gz KVBWCMRDDFWCKD-UHFFFAOYSA-N 1 2 421.497 5.499 1 0 HKAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)Oc4ccccc4)cc3)c2cc1OC ZINC000013684353 581097432 /nfs/dbraw/zinc/09/74/32/581097432.db2.gz KVDZJYLUBBYJIX-UHFFFAOYSA-N 1 2 416.433 5.655 1 0 HKAFLO Cc1cccc(Cl)c1Nc1nc2cccc(OCc3ccccc3)c2n2c[nH+]cc12 ZINC000013860303 581092017 /nfs/dbraw/zinc/09/20/17/581092017.db2.gz IRTXXNQFMQSXOH-UHFFFAOYSA-N 1 2 414.896 6.167 1 0 HKAFLO COC1CCC(C(=O)Nc2cc(-c3cc[nH+]c(Nc4ccc(F)cc4)c3)ccn2)CC1 ZINC000016052742 581097631 /nfs/dbraw/zinc/09/76/31/581097631.db2.gz ACGBFWCBVIXTPZ-UHFFFAOYSA-N 1 2 420.488 5.170 1 0 in-vitro HKAFLO Cn1c[nH+]cc1[C@@](O)(c1ccccc1)c1ccc2ccn(-c3cccc(Cl)c3)c2c1 ZINC000028524227 581099888 /nfs/dbraw/zinc/09/98/88/581099888.db2.gz YDTKMDKWRXTVCZ-RUZDIDTESA-N 1 2 413.908 5.302 1 0 HKAFLO Cn1c[nH+]cc1[C@](O)(c1ccccc1)c1ccc2ccn(-c3cccc(Cl)c3)c2c1 ZINC000028524228 581100044 /nfs/dbraw/zinc/10/00/44/581100044.db2.gz YDTKMDKWRXTVCZ-VWLOTQADSA-N 1 2 413.908 5.302 1 0 HKAFLO O=c1cc(-c2ccccc2)c2cc([C@@H](c3ccc(Cl)cc3)n3cc[nH+]c3)ccc2[nH]1 ZINC000029549621 581101570 /nfs/dbraw/zinc/10/15/70/581101570.db2.gz RHBIJCCFGBZWIO-RUZDIDTESA-N 1 2 411.892 5.683 1 0 HKAFLO O=c1cc(-c2ccccc2)c2cc([C@H](c3ccc(Cl)cc3)n3cc[nH+]c3)ccc2[nH]1 ZINC000029549625 581101585 /nfs/dbraw/zinc/10/15/85/581101585.db2.gz RHBIJCCFGBZWIO-VWLOTQADSA-N 1 2 411.892 5.683 1 0 HKAFLO CCCN(Cc1ccccn1)c1cc(-c2ccccc2)cc(-c2ccc(O)c(C)c2)[nH+]1 ZINC000029561513 581094183 /nfs/dbraw/zinc/09/41/83/581094183.db2.gz RRNFUZMGIKMXIE-UHFFFAOYSA-N 1 2 409.533 6.241 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NCCc3cccs3)c2)[nH]1 ZINC000040412196 581098451 /nfs/dbraw/zinc/09/84/51/581098451.db2.gz PNFHYGOAHZSEER-UHFFFAOYSA-N 1 2 410.543 5.716 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC[C@H](C)c3ccccc3)c2)[nH]1 ZINC000040429852 581098445 /nfs/dbraw/zinc/09/84/45/581098445.db2.gz WRAPVPKBUIEDNY-INIZCTEOSA-N 1 2 418.541 6.215 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(NC[C@@H](C)c3ccccc3)c2)[nH]1 ZINC000040429854 581098340 /nfs/dbraw/zinc/09/83/40/581098340.db2.gz WRAPVPKBUIEDNY-MRXNPFEDSA-N 1 2 418.541 6.215 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@@H]3CCc4ccccc43)c2)[nH]1 ZINC000040430810 581098456 /nfs/dbraw/zinc/09/84/56/581098456.db2.gz PBUYEKLDYWMODR-HXUWFJFHSA-N 1 2 416.525 6.099 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@H]3CCc4ccccc43)c2)[nH]1 ZINC000040430813 581098438 /nfs/dbraw/zinc/09/84/38/581098438.db2.gz PBUYEKLDYWMODR-FQEVSTJZSA-N 1 2 416.525 6.099 1 0 HKAFLO CSc1nc(-c2ccc(F)cc2)c(-c2cc[nH+]c(N[C@H](C)C3CCCCC3)c2)[nH]1 ZINC000040934336 581098353 /nfs/dbraw/zinc/09/83/53/581098353.db2.gz CWKBMMKCFAOXDL-OAHLLOKOSA-N 1 2 410.562 6.380 1 0 HKAFLO COc1cccc2cc(C)c([C@H]3C(OC)=CC4=C(C(C)=[NH+][C@@H](C)C4)[C@@H]3OC)c(O)c21 ZINC000095486021 291293068 /nfs/dbraw/zinc/29/30/68/291293068.db2.gz DKQZXYATHVVDTH-NRSLUSSRSA-N 1 2 407.510 5.055 1 0 biogenic,in-vitro HKAFLO