smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CSc1nc(Cl)cc(N2CCCN(Cc3cc(F)c(F)cc3[O-])CC2)n1 ZINC001142530391 1072425489 /nfs/dbraw/zinc/42/54/89/1072425489.db2.gz HBCPICCSGSFIBW-UHFFFAOYSA-N -1 3 400.882 3.548 20 10 HHCDHM CC(C)(C)OC(=O)N1CCC2(CC1)COCCN(Cc1cc(F)c(F)cc1[O-])C2 ZINC001142508784 1072404760 /nfs/dbraw/zinc/40/47/60/1072404760.db2.gz LJQLYKOAVFSWJJ-UHFFFAOYSA-N -1 3 412.477 3.520 20 10 HHCDHM Cc1c2cc(F)ccc2oc1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCOCC2)cc1 ZINC000760546438 1072576510 /nfs/dbraw/zinc/57/65/10/1072576510.db2.gz VOUVKPCOIAZFLN-OAHLLOKOSA-N -1 3 418.490 3.756 20 10 HHCDHM CN(Cc1ccccc1O)C(=O)c1c[n-]c2c(Cl)cc(Br)cc2c1=O ZINC000760790460 1073981188 /nfs/dbraw/zinc/98/11/88/1073981188.db2.gz WMWCNZPBEGMNCN-UHFFFAOYSA-N -1 3 421.678 3.922 20 10 HHCDHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])Cc1cc(Cl)cc(OC)c1O ZINC000761199380 1075582360 /nfs/dbraw/zinc/58/23/60/1075582360.db2.gz MPUVNMDGWXEKGH-UHFFFAOYSA-N -1 3 400.258 3.588 20 10 HHCDHM O=C1CCCN1C[C@@H](NCc1cc([N+](=O)[O-])ccc1[O-])c1cccc(C(F)(F)F)c1 ZINC000238088811 970437918 /nfs/dbraw/zinc/43/79/18/970437918.db2.gz KQQPPMVPBAEQPR-QGZVFWFLSA-N -1 3 423.391 3.773 20 10 HHCDHM Cc1ccc(CNC(=O)c2cccc(CNCc3cc([N+](=O)[O-])ccc3[O-])c2)cc1 ZINC000237757366 970355919 /nfs/dbraw/zinc/35/59/19/970355919.db2.gz DRLJPEKJMXWONK-UHFFFAOYSA-N -1 3 405.454 3.829 20 10 HHCDHM CC(=O)c1ccc([O-])c(NC(=O)Cn2c3ccccc3c3c2CCN(C(C)C)C3)c1 ZINC000444352049 986533831 /nfs/dbraw/zinc/53/38/31/986533831.db2.gz MKGNRKWONCBAOU-UHFFFAOYSA-N -1 3 405.498 3.955 20 10 HHCDHM COC(=O)c1sc2[n-]c(C(Cl)=CC3=S=C(C4CCC4)N=C3)nc(=O)c2c1C ZINC000760265679 1071803189 /nfs/dbraw/zinc/80/31/89/1071803189.db2.gz YMADANAJTRISMJ-IZZDOVSWSA-N -1 3 421.931 3.992 20 10 HHCDHM O=C(NCc1ccccc1O)c1c[n-]c2c(Cl)cc(Br)cc2c1=O ZINC000760810509 1074131962 /nfs/dbraw/zinc/13/19/62/1074131962.db2.gz ILWZKAXMHKRNNO-UHFFFAOYSA-N -1 3 407.651 3.580 20 10 HHCDHM CCc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2C(F)(F)F)c([O-])c1 ZINC001625991354 1072398780 /nfs/dbraw/zinc/39/87/80/1072398780.db2.gz PNWNGWBOGFMUMX-UHFFFAOYSA-N -1 3 408.420 3.740 20 10 HHCDHM O=C(NCc1ccc(N2CCOCC2)cc1)c1cc(Cc2ccccc2)ccc1[O-] ZINC000110079866 969620058 /nfs/dbraw/zinc/62/00/58/969620058.db2.gz BVHBDVYKPNMSSG-UHFFFAOYSA-N -1 3 402.494 3.750 20 10 HHCDHM CCOC(=O)C(=C([O-])CSc1ncc(-c2ccccc2)n1C)c1nc(C)cs1 ZINC000913229439 1072350140 /nfs/dbraw/zinc/35/01/40/1072350140.db2.gz ZPRSPHHUQXQDJH-QGZVFWFLSA-N -1 3 415.540 3.860 20 10 HHCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2(c3cccc(F)c3)CCCCC2)c1 ZINC000303543731 971843078 /nfs/dbraw/zinc/84/30/78/971843078.db2.gz GLLRYXZZNVIKIX-UHFFFAOYSA-N -1 3 420.506 3.535 20 10 HHCDHM COc1ccc(N2CCC([N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1 ZINC000110460793 969671415 /nfs/dbraw/zinc/67/14/15/969671415.db2.gz FMOGUPUPLUUWHJ-UHFFFAOYSA-N -1 3 415.342 3.949 20 10 HHCDHM COC(=O)CN(Cc1noc(-c2ccccc2C)n1)Cc1cc(Cl)ccc1[O-] ZINC000760841217 1074393193 /nfs/dbraw/zinc/39/31/93/1074393193.db2.gz URHFWNHMAYFARI-UHFFFAOYSA-N -1 3 401.850 3.579 20 10 HHCDHM [O-]c1cc(F)c(F)cc1CN1CCC(F)(F)[C@]2(CCN(c3ncccc3F)C2)C1 ZINC001142520695 1072415414 /nfs/dbraw/zinc/41/54/14/1072415414.db2.gz NXAPUMCZJYVVIP-LJQANCHMSA-N -1 3 413.390 3.942 20 10 HHCDHM CCc1cc(=O)[n-]c(-c2ccc(N[C@H](C)c3ccc(N4CCOCC4)cc3)nc2)n1 ZINC000301174433 970787988 /nfs/dbraw/zinc/78/79/88/970787988.db2.gz LOSGTQQHZSODHZ-MRXNPFEDSA-N -1 3 405.502 3.816 20 10 HHCDHM Cc1c2cc(F)ccc2oc1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCOCC2)cc1 ZINC000760546437 1072576388 /nfs/dbraw/zinc/57/63/88/1072576388.db2.gz VOUVKPCOIAZFLN-HNNXBMFYSA-N -1 3 418.490 3.756 20 10 HHCDHM CN(C)c1ccc(CNC(=O)CSc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000018244967 963297315 /nfs/dbraw/zinc/29/73/15/963297315.db2.gz WRPIDOTVZHDXLW-UHFFFAOYSA-N -1 3 417.535 3.895 20 10 HHCDHM COc1ccc(N2CCC([N-]S(=O)(=O)c3oc4ccc(F)cc4c3C)CC2)cc1 ZINC000760561171 1072590035 /nfs/dbraw/zinc/59/00/35/1072590035.db2.gz LDJDUXWRTCTLDP-UHFFFAOYSA-N -1 3 418.490 3.836 20 10 HHCDHM COC(=O)c1ccc([O-])c([C@@H](C)NCc2cn3cc(Br)cc(C)c3n2)c1 ZINC000760881673 1074479902 /nfs/dbraw/zinc/47/99/02/1074479902.db2.gz QVMVCVHRMVIOMB-GFCCVEGCSA-N -1 3 418.291 3.748 20 10 HHCDHM COc1ccc(N2CCC(Nc3ccc(-c4nc(C)c(C)c(=O)[n-]4)cn3)CC2)cc1 ZINC000301404192 970911341 /nfs/dbraw/zinc/91/13/41/970911341.db2.gz KPQHVBKWOXWLCC-UHFFFAOYSA-N -1 3 405.502 3.951 20 10 HHCDHM Cc1cccc(-c2ccc(CNC(=O)c3cc(NS(C)(=O)=O)ccc3[O-])cc2)c1 ZINC000303830067 972366399 /nfs/dbraw/zinc/36/63/99/972366399.db2.gz QRTOYHIQFOQDLN-UHFFFAOYSA-N -1 3 410.495 3.669 20 10 HHCDHM CCc1cc(=O)[n-]c(-c2ccc(NCc3ccc(N4CCSCC4)cc3)nc2)n1 ZINC000111227936 969811880 /nfs/dbraw/zinc/81/18/80/969811880.db2.gz FYGPQMNXYQFQGW-UHFFFAOYSA-N -1 3 407.543 3.560 20 10 HHCDHM Cc1ccc(C(=O)Nc2ccc(CCn3cc(Br)cn3)cc2)c([O-])c1O ZINC000780956786 1072543835 /nfs/dbraw/zinc/54/38/35/1072543835.db2.gz ZOWWLZRNVLMUKC-UHFFFAOYSA-N -1 3 416.275 3.860 20 10 HHCDHM Cc1oncc1C(=O)Nc1ccc([O-])c(C(=O)NCc2c(C)c3ccccc3n2C)c1 ZINC000436992775 981673345 /nfs/dbraw/zinc/67/33/45/981673345.db2.gz YHAAQPLBJQCYFL-UHFFFAOYSA-N -1 3 418.453 3.671 20 10 HHCDHM Cc1nc(-c2ccc(NC(=O)N3CCOc4cc(N(C)C)ccc43)cc2)cc(=O)[n-]1 ZINC000541076290 1011717008 /nfs/dbraw/zinc/71/70/08/1011717008.db2.gz AZXXHBNBUYDBBA-UHFFFAOYSA-N -1 3 405.458 3.655 20 10 HHCDHM COCCn1cc2c(n1)[C@@H](N[C@@H](C)c1cc(Br)cc(F)c1[O-])CCC2 ZINC000760891443 1074533976 /nfs/dbraw/zinc/53/39/76/1074533976.db2.gz ITFSWCIQMCXLGH-ZBEGNZNMSA-N -1 3 412.303 3.865 20 10 HHCDHM CCc1cc(=O)[n-]c(-c2ccc(N[C@@H](C)c3ccc(N4CCOCC4)cc3)nc2)n1 ZINC000301174431 970788329 /nfs/dbraw/zinc/78/83/29/970788329.db2.gz LOSGTQQHZSODHZ-INIZCTEOSA-N -1 3 405.502 3.816 20 10 HHCDHM CCc1cc(=O)[n-]c(-c2ccc(NC3CCN(c4ccc(OC)cc4)CC3)nc2)n1 ZINC000301210822 970809823 /nfs/dbraw/zinc/80/98/23/970809823.db2.gz UZBUCKHDQAYAGB-UHFFFAOYSA-N -1 3 405.502 3.896 20 10 HHCDHM CCOC(=O)C(=C([O-])CSc1ncc(-c2ccccc2)n1C)c1nc(C)cs1 ZINC000913229437 1072350167 /nfs/dbraw/zinc/35/01/67/1072350167.db2.gz ZPRSPHHUQXQDJH-KRWDZBQOSA-N -1 3 415.540 3.860 20 10 HHCDHM CC(C)NC(=O)c1ccccc1OC1CCN(Cc2cc(F)c(F)cc2[O-])CC1 ZINC001142527458 1072421027 /nfs/dbraw/zinc/42/10/27/1072421027.db2.gz VHLGAYABKSCCMI-UHFFFAOYSA-N -1 3 404.457 3.852 20 10 HHCDHM [O-]c1cc(F)c(F)cc1CN1CCN(c2ccc(OCc3cccnc3)cc2)CC1 ZINC001142534815 1072428979 /nfs/dbraw/zinc/42/89/79/1072428979.db2.gz XSJAXBGRWBQNDP-UHFFFAOYSA-N -1 3 411.452 3.967 20 10 HHCDHM CCc1cc(=O)[n-]c(-c2ccc(NCc3ccc(N4CCC(O)CC4)c(F)c3)nc2)n1 ZINC000301179912 970791167 /nfs/dbraw/zinc/79/11/67/970791167.db2.gz PDLLSFCYIIBGCS-UHFFFAOYSA-N -1 3 423.492 3.519 20 10 HHCDHM O=S(=O)(c1ccccc1)N1CCN(Cc2cc3oc4ccccc4c3cc2[O-])CC1 ZINC000115103496 969830770 /nfs/dbraw/zinc/83/07/70/969830770.db2.gz CTOPBYGSCHIUGV-UHFFFAOYSA-N -1 3 422.506 3.798 20 10 HHCDHM COCCn1c(C)c(C)c2cc(C(=O)Nc3nc4c(cccc4C(=O)OC)[n-]3)ccc21 ZINC000494096411 1000305722 /nfs/dbraw/zinc/30/57/22/1000305722.db2.gz KIBYIQDYAZUSCW-UHFFFAOYSA-N -1 3 420.469 3.820 20 10 HHCDHM [O-]c1cc(F)c(F)cc1CN1CCC(F)(F)[C@@]2(CCN(c3ncccc3F)C2)C1 ZINC001142520694 1072415519 /nfs/dbraw/zinc/41/55/19/1072415519.db2.gz NXAPUMCZJYVVIP-IBGZPJMESA-N -1 3 413.390 3.942 20 10 HHCDHM Cc1c2cc(F)ccc2oc1S(=O)(=O)[N-]Cc1ccc(N2CCSCC2)cc1 ZINC000760537597 1072562237 /nfs/dbraw/zinc/56/22/37/1072562237.db2.gz OEEYZCQXDRXKJE-UHFFFAOYSA-N -1 3 420.531 3.912 20 10 HHCDHM C[C@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1cc(F)c(Cl)cc1Cl ZINC000195617546 970560217 /nfs/dbraw/zinc/56/02/17/970560217.db2.gz OMHKPLJTPDOSNT-QMMMGPOBSA-N -1 3 421.277 3.701 20 10 HHCDHM COC(=O)CN(Cc1nc(=O)c2c(C)c(C)sc2[nH]1)Cc1cc(Cl)ccc1[O-] ZINC000760856683 1074473140 /nfs/dbraw/zinc/47/31/40/1074473140.db2.gz LCIPZDHRKRAQRH-UHFFFAOYSA-N -1 3 421.906 3.548 20 10 HHCDHM COCCn1cc2c(n1)[C@@H](N[C@H](C)c1cc(Br)cc(F)c1[O-])CCC2 ZINC000760891439 1074533948 /nfs/dbraw/zinc/53/39/48/1074533948.db2.gz ITFSWCIQMCXLGH-BZNIZROVSA-N -1 3 412.303 3.865 20 10 HHCDHM COCCn1cc2c(n1)[C@H](N[C@@H](C)c1cc(Br)cc(F)c1[O-])CCC2 ZINC000760891441 1074531783 /nfs/dbraw/zinc/53/17/83/1074531783.db2.gz ITFSWCIQMCXLGH-MEDUHNTESA-N -1 3 412.303 3.865 20 10 HHCDHM COCCn1cc2c(n1)[C@H](N[C@H](C)c1cc(Br)cc(F)c1[O-])CCC2 ZINC000760891436 1074532227 /nfs/dbraw/zinc/53/22/27/1074532227.db2.gz ITFSWCIQMCXLGH-BDJLRTHQSA-N -1 3 412.303 3.865 20 10 HHCDHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000032085233 966191534 /nfs/dbraw/zinc/19/15/34/966191534.db2.gz GOQXXRJJBPJHPJ-UHFFFAOYSA-N -1 3 416.952 3.711 20 10 HHCDHM COc1ccc(N2CCC([N-]S(=O)(=O)c3c(Cl)cccc3Cl)CC2)cc1 ZINC000110469245 969673800 /nfs/dbraw/zinc/67/38/00/969673800.db2.gz QYUHOHJTDWCBKU-UHFFFAOYSA-N -1 3 415.342 3.949 20 10 HHCDHM C[C@@H](NC(=O)c1cc(NS(C)(=O)=O)ccc1[O-])c1cc(F)c(Cl)cc1Cl ZINC000195617545 970560479 /nfs/dbraw/zinc/56/04/79/970560479.db2.gz OMHKPLJTPDOSNT-MRVPVSSYSA-N -1 3 421.277 3.701 20 10 HHCDHM CC(C)c1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1 ZINC000028257143 965064673 /nfs/dbraw/zinc/06/46/73/965064673.db2.gz CMIONRPBMBFORC-UHFFFAOYSA-N -1 3 402.925 3.636 20 10 HHCDHM COC(=O)c1sc2[n-]c(C(Cl)=CC3=S=C(C4CCC4)N=C3)nc(=O)c2c1C ZINC000760265680 1071803032 /nfs/dbraw/zinc/80/30/32/1071803032.db2.gz YMADANAJTRISMJ-WDZFZDKYSA-N -1 3 421.931 3.992 20 10 HHCDHM COC(=O)c1sc2[n-]c(CN(c3ccc(OC)c(F)c3)C(C)C)nc(=O)c2c1C ZINC000116605511 969908605 /nfs/dbraw/zinc/90/86/05/969908605.db2.gz JGLHOWAKICUBHO-UHFFFAOYSA-N -1 3 419.478 3.642 20 10 HHCDHM O=C(N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)C(=O)c1ccc(Cl)s1 ZINC000760455511 1072363538 /nfs/dbraw/zinc/36/35/38/1072363538.db2.gz TYYWHHOTYPUORO-CYBMUJFWSA-N -1 3 413.326 3.724 20 10 HHCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCC2(c3cccc(Cl)c3)CCCC2)c1 ZINC000303565690 971859589 /nfs/dbraw/zinc/85/95/89/971859589.db2.gz IOIVDMIJOLATEP-UHFFFAOYSA-N -1 3 422.934 3.659 20 10 HHCDHM O=C1CCCN1C[C@H](NCc1cc([N+](=O)[O-])ccc1[O-])c1cccc(C(F)(F)F)c1 ZINC000238086799 970438296 /nfs/dbraw/zinc/43/82/96/970438296.db2.gz KQQPPMVPBAEQPR-KRWDZBQOSA-N -1 3 423.391 3.773 20 10 HHCDHM Cc1c2ccccc2n(C)c1CNC(=O)NCc1ccc([O-])c(Br)c1 ZINC000472038412 990209655 /nfs/dbraw/zinc/20/96/55/990209655.db2.gz PGXKOTNHPXBUQW-UHFFFAOYSA-N -1 3 402.292 3.954 20 10 HHCDHM O=C(N[C@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1)C(=O)c1ccc(Cl)s1 ZINC000760455514 1072363283 /nfs/dbraw/zinc/36/32/83/1072363283.db2.gz TYYWHHOTYPUORO-ZDUSSCGKSA-N -1 3 413.326 3.724 20 10 HHCDHM COC(=O)c1ccc([O-])c([C@H](C)NCc2cn3cc(Br)cc(C)c3n2)c1 ZINC000760881676 1074480114 /nfs/dbraw/zinc/48/01/14/1074480114.db2.gz QVMVCVHRMVIOMB-LBPRGKRZSA-N -1 3 418.291 3.748 20 10 HHCDHM