smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)c1 ZINC000727489634 1060016108 /nfs/dbraw/zinc/01/61/08/1060016108.db2.gz ODOFLYBFVHNQBT-UHFFFAOYSA-N -1 3 488.444 2.653 20 10 JFCDHM C[C@@H]1CN(c2ccc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2F)C[C@H](C)O1 ZINC000728294141 1060020945 /nfs/dbraw/zinc/02/09/45/1060020945.db2.gz BSQZNLUUQUMOPM-OKILXGFUSA-N -1 3 481.502 2.597 20 10 JFCDHM C[N@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C1CCCC1 ZINC000729542083 1060025805 /nfs/dbraw/zinc/02/58/05/1060025805.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N -1 3 462.528 2.705 20 10 JFCDHM C[N@@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C1CCCC1 ZINC000729542083 1060025832 /nfs/dbraw/zinc/02/58/32/1060025832.db2.gz UIEHAAYFMMUAGE-UHFFFAOYSA-N -1 3 462.528 2.705 20 10 JFCDHM COc1cc(CNCc2ccc(N3CCN(c4ncccn4)CC3)c(F)c2)c([N+](=O)[O-])cc1[O-] ZINC000725847426 1060009704 /nfs/dbraw/zinc/00/97/04/1060009704.db2.gz KWIVDNIZUZCCAY-UHFFFAOYSA-N -1 3 468.489 2.855 20 10 JFCDHM CC[N@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(C)C ZINC000726624925 1060013523 /nfs/dbraw/zinc/01/35/23/1060013523.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N -1 3 450.517 2.561 20 10 JFCDHM CC[N@@H+](CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])C(C)C ZINC000726624925 1060013545 /nfs/dbraw/zinc/01/35/45/1060013545.db2.gz MGFCWTQXUNKUOI-UHFFFAOYSA-N -1 3 450.517 2.561 20 10 JFCDHM CC[C@H](C)[N@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727175230 1060014937 /nfs/dbraw/zinc/01/49/37/1060014937.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N -1 3 450.517 2.561 20 10 JFCDHM CC[C@H](C)[N@@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727175230 1060014962 /nfs/dbraw/zinc/01/49/62/1060014962.db2.gz PVJWHDVVWUVQAK-AWEZNQCLSA-N -1 3 450.517 2.561 20 10 JFCDHM C[C@H](CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])[NH+]1CCC(C)CC1 ZINC000742823939 1063742523 /nfs/dbraw/zinc/74/25/23/1063742523.db2.gz ICTCHTXQARYAAZ-MRXNPFEDSA-N -1 3 476.555 2.951 20 10 JFCDHM CC(C)[N@@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000727861032 1060017459 /nfs/dbraw/zinc/01/74/59/1060017459.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N -1 3 462.528 2.658 20 10 JFCDHM CC(C)[N@H+]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000727861032 1060017480 /nfs/dbraw/zinc/01/74/80/1060017480.db2.gz NZXIGMNCFLGNPT-UHFFFAOYSA-N -1 3 462.528 2.658 20 10 JFCDHM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000730842692 1062370658 /nfs/dbraw/zinc/37/06/58/1062370658.db2.gz HADFUGMDDIYAMH-SFHVURJKSA-N -1 3 474.539 2.802 20 10 JFCDHM O=C(Nc1nc2c(s1)COCC2)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000727860600 1060017287 /nfs/dbraw/zinc/01/72/87/1060017287.db2.gz HDCCDPVNFOZINH-UHFFFAOYSA-N -1 3 476.492 2.883 20 10 JFCDHM COc1ccc(C(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1S(C)(=O)=O ZINC001294858710 1062560488 /nfs/dbraw/zinc/56/04/88/1062560488.db2.gz FWDSRPYXOKURTB-QGZVFWFLSA-N -1 3 452.960 2.852 20 10 JFCDHM COc1cc(N2CCN(C(=O)c3c[n-]c4c(F)cc(F)cc4c3=O)CC2)cc(OC)c1OC ZINC001296155830 1064268152 /nfs/dbraw/zinc/26/81/52/1064268152.db2.gz HQFDBSIXGXAOGT-UHFFFAOYSA-N -1 3 459.449 2.795 20 10 JFCDHM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC(n2ccnc2)CC1 ZINC000726194596 1060010951 /nfs/dbraw/zinc/01/09/51/1060010951.db2.gz WLNCUVADDPSXIW-UHFFFAOYSA-N -1 3 471.495 2.775 20 10 JFCDHM C[NH+]1CCC(CCNC(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])CC1 ZINC000726799021 1060014466 /nfs/dbraw/zinc/01/44/66/1060014466.db2.gz RGKICJQYTRWDQF-UHFFFAOYSA-N -1 3 462.528 2.563 20 10 JFCDHM C[C@@H]1CN(c2ccc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2F)C[C@@H](C)O1 ZINC000728294142 1060020876 /nfs/dbraw/zinc/02/08/76/1060020876.db2.gz BSQZNLUUQUMOPM-ZIAGYGMSSA-N -1 3 481.502 2.597 20 10 JFCDHM O=C(Nc1ccn(Cc2ccncc2)n1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000726981966 1060014379 /nfs/dbraw/zinc/01/43/79/1060014379.db2.gz GCLNPUIAOMNWGA-UHFFFAOYSA-N -1 3 494.489 2.993 20 10 JFCDHM CC[C@@H](C)[N@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727175232 1060015284 /nfs/dbraw/zinc/01/52/84/1060015284.db2.gz PVJWHDVVWUVQAK-CQSZACIVSA-N -1 3 450.517 2.561 20 10 JFCDHM CC[C@@H](C)[N@@H+](C)CCNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000727175232 1060015304 /nfs/dbraw/zinc/01/53/04/1060015304.db2.gz PVJWHDVVWUVQAK-CQSZACIVSA-N -1 3 450.517 2.561 20 10 JFCDHM NC(=O)[C@@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3ccc(Br)cc3[N+](=O)[O-])cc2)C1 ZINC000728584163 1060022286 /nfs/dbraw/zinc/02/22/86/1060022286.db2.gz XMLZPXWHSHHJOW-CQSZACIVSA-N -1 3 497.371 2.538 20 10 JFCDHM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@H](n2ccnc2)C1 ZINC000728610130 1060022908 /nfs/dbraw/zinc/02/29/08/1060022908.db2.gz VNFRZLHRGMGUJZ-KRWDZBQOSA-N -1 3 471.495 2.775 20 10 JFCDHM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCC[C@@H](n2ccnc2)C1 ZINC000728610132 1060023171 /nfs/dbraw/zinc/02/31/71/1060023171.db2.gz VNFRZLHRGMGUJZ-QGZVFWFLSA-N -1 3 471.495 2.775 20 10 JFCDHM COc1ccc(C(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)cc1S(C)(=O)=O ZINC001294858709 1062560516 /nfs/dbraw/zinc/56/05/16/1062560516.db2.gz FWDSRPYXOKURTB-KRWDZBQOSA-N -1 3 452.960 2.852 20 10 JFCDHM Cc1cc(NC(=O)CSCC(=O)N[C@@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)no1 ZINC001294859180 1062561584 /nfs/dbraw/zinc/56/15/84/1062561584.db2.gz KOLNIGHAOKVNDH-MRXNPFEDSA-N -1 3 452.964 2.795 20 10 JFCDHM COc1ccc(N2CCN(CCC[N-]S(=O)(=O)c3cc(Cl)ccc3[N+](=O)[O-])CC2)cc1 ZINC000725819248 1060008450 /nfs/dbraw/zinc/00/84/50/1060008450.db2.gz ISEJRNYDPXADDM-UHFFFAOYSA-N -1 3 468.963 2.747 20 10 JFCDHM C[C@H]1CN(c2ccc(C[N-]S(=O)(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2F)C[C@H](C)O1 ZINC000728294140 1060020987 /nfs/dbraw/zinc/02/09/87/1060020987.db2.gz BSQZNLUUQUMOPM-KBPBESRZSA-N -1 3 481.502 2.597 20 10 JFCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@@H](NC(=O)c3cc4ccccc4o3)C2)c1 ZINC001294645534 1062172967 /nfs/dbraw/zinc/17/29/67/1062172967.db2.gz NUKYTQZOVHCGBD-MRXNPFEDSA-N -1 3 457.508 2.545 20 10 JFCDHM COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)Cc1c(C)nc(-c2cccnc2)[n-]c1=O ZINC001295590885 1063636245 /nfs/dbraw/zinc/63/62/45/1063636245.db2.gz RGMMPVXJLNKALC-UHFFFAOYSA-N -1 3 456.886 2.656 20 10 JFCDHM C[C@@H](CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])[NH+]1CCC(C)CC1 ZINC000742823938 1063742433 /nfs/dbraw/zinc/74/24/33/1063742433.db2.gz ICTCHTXQARYAAZ-INIZCTEOSA-N -1 3 476.555 2.951 20 10 JFCDHM NC(=O)[C@H]1CCCN(c2ccc(C[N-]S(=O)(=O)c3ccc(Br)cc3[N+](=O)[O-])cc2)C1 ZINC000728584162 1060022011 /nfs/dbraw/zinc/02/20/11/1060022011.db2.gz XMLZPXWHSHHJOW-AWEZNQCLSA-N -1 3 497.371 2.538 20 10 JFCDHM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-])N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC000730842690 1062369562 /nfs/dbraw/zinc/36/95/62/1062369562.db2.gz HADFUGMDDIYAMH-GOSISDBHSA-N -1 3 474.539 2.802 20 10 JFCDHM Cc1cc(NC(=O)CSCC(=O)N[C@H]2CCCN(Cc3cc(Cl)ccc3[O-])C2)no1 ZINC001294859179 1062562193 /nfs/dbraw/zinc/56/21/93/1062562193.db2.gz KOLNIGHAOKVNDH-INIZCTEOSA-N -1 3 452.964 2.795 20 10 JFCDHM CC(C)[NH2+][C@@H]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])C1 ZINC000728604551 1060023255 /nfs/dbraw/zinc/02/32/55/1060023255.db2.gz GILJLPCYSDGINC-MRXNPFEDSA-N -1 3 462.528 2.704 20 10 JFCDHM CN(CC1CC[NH+](C)CC1)C(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000728984022 1060024955 /nfs/dbraw/zinc/02/49/55/1060024955.db2.gz YJHPEKQAGJQGFM-UHFFFAOYSA-N -1 3 462.528 2.515 20 10 JFCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCC[C@H](NC(=O)c3cc4ccccc4o3)C2)c1 ZINC001294645533 1062172785 /nfs/dbraw/zinc/17/27/85/1062172785.db2.gz NUKYTQZOVHCGBD-INIZCTEOSA-N -1 3 457.508 2.545 20 10 JFCDHM O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)NCCCSc1nccs1 ZINC001292997643 1065685016 /nfs/dbraw/zinc/68/50/16/1065685016.db2.gz OSAXRTDMLWJSCQ-UHFFFAOYSA-N -1 3 456.434 2.544 20 10 JFCDHM CC(C)[NH2+][C@H]1CCCN(C(=O)c2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2[O-])C1 ZINC000728604550 1060023060 /nfs/dbraw/zinc/02/30/60/1060023060.db2.gz GILJLPCYSDGINC-INIZCTEOSA-N -1 3 462.528 2.704 20 10 JFCDHM CC(C)(C)OC(=O)N1CCC(N(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])C2CC2)CC1 ZINC001292703690 1065460281 /nfs/dbraw/zinc/46/02/81/1065460281.db2.gz MSWDAGRNOSNUAY-UHFFFAOYSA-N -1 3 453.561 2.768 20 10 JFCDHM