smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCOc1ccc(N2CCN(CCn3cnc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)c(F)c1 ZINC000013983484 561736020 /nfs/dbraw/zinc/73/60/20/561736020.db2.gz BLXXHMCVQQAEGX-UHFFFAOYSA-N 0 1 521.557 2.303 1 10 KECFMN CC(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CN=[N+]=[N-] ZINC000014088919 561736316 /nfs/dbraw/zinc/73/63/16/561736316.db2.gz KYZQHPHXYFTWRL-JSLVBRCRSA-N 0 1 596.733 2.308 1 10 KECFMN CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000017653642 561757056 /nfs/dbraw/zinc/75/70/56/561757056.db2.gz LJZPVWKMAYDYAS-OXJNWOFJSA-N 0 1 569.607 2.158 1 10 KECFMN CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2O)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1 ZINC000026389923 561785422 /nfs/dbraw/zinc/78/54/22/561785422.db2.gz NEERRBMRXPJUQB-KJNQLLBQSA-N 0 1 568.715 2.280 1 10 KECFMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCC(OC)CC2)[C@@H](O)[C@H](C)O1 ZINC000026475241 561790946 /nfs/dbraw/zinc/79/09/46/561790946.db2.gz PGFYOUAPNAXANG-VUFYHFHZSA-N 0 1 625.671 2.181 1 10 KECFMN O=C(Cc1ccc(O)c(CN2CCN(CC(=O)N3CCCC3)CC2)c1)OC[C@@H]1COc2ccccc2O1 ZINC000026567170 561797262 /nfs/dbraw/zinc/79/72/62/561797262.db2.gz VCWCDCYEBGTFDS-QHCPKHFHSA-N 0 1 509.603 2.058 1 10 KECFMN O=C(Cc1ccc(O)c(CN2CCN(CC(=O)N3CCCC3)CC2)c1)OC[C@H]1COc2ccccc2O1 ZINC000026567174 561797290 /nfs/dbraw/zinc/79/72/90/561797290.db2.gz VCWCDCYEBGTFDS-HSZRJFAPSA-N 0 1 509.603 2.058 1 10 KECFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NC#N)=NC4=O)cc3)CC2)ccc1O ZINC000028103541 561902076 /nfs/dbraw/zinc/90/20/76/561902076.db2.gz HURVPTVUCFGPMY-PARNTHTPSA-N 0 1 556.670 2.097 1 10 KECFMN CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NO)=NC4=O)cc3)CC2)ccc1O ZINC000028105874 561902281 /nfs/dbraw/zinc/90/22/81/561902281.db2.gz JXLHTBPBEWKEPH-QPLWNTGLSA-N 0 1 547.659 2.005 1 10 KECFMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CSC(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000028258622 561911861 /nfs/dbraw/zinc/91/18/61/561911861.db2.gz LONFDWOBZYZFNS-OWTULPDXSA-N 0 1 697.637 2.009 1 10 KECFMN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000028260777 561912156 /nfs/dbraw/zinc/91/21/56/561912156.db2.gz NVULMDQUOVDNAC-FFWOBRRRSA-N 0 1 711.664 2.399 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000028714188 561954759 /nfs/dbraw/zinc/95/47/59/561954759.db2.gz MUGXXJNRWJZZRJ-QGZVFWFLSA-N 0 1 542.351 2.176 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714194 561954769 /nfs/dbraw/zinc/95/47/69/561954769.db2.gz IJRJCIADVPCXMB-QGZVFWFLSA-N 0 1 568.812 2.337 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1O ZINC000028714224 561954824 /nfs/dbraw/zinc/95/48/24/561954824.db2.gz ILGKSKZHUCGGFE-QGZVFWFLSA-N 0 1 586.802 2.285 1 10 KECFMN Nc1cc(NC2=[NH+]C[C@@H](F)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Br)c2O)c1 ZINC000028714243 561955035 /nfs/dbraw/zinc/95/50/35/561955035.db2.gz VVBLGIYMOTVSBM-QGZVFWFLSA-N 0 1 585.818 2.162 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Br)cc(Cl)c1O ZINC000028714273 561955024 /nfs/dbraw/zinc/95/50/24/561955024.db2.gz UUMKXTZIYJFUCF-QGZVFWFLSA-N 0 1 586.802 2.285 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Br)c1O ZINC000028714278 561954899 /nfs/dbraw/zinc/95/48/99/561954899.db2.gz KWBPINCWAHJKIC-QGZVFWFLSA-N 0 1 613.263 2.446 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Br)cc(Br)c1O ZINC000028714284 561955001 /nfs/dbraw/zinc/95/50/01/561955001.db2.gz DMVWNLCEWNTMAB-QGZVFWFLSA-N 0 1 631.253 2.394 1 10 KECFMN COc1ccc(C[C@H](NC(=O)C(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](CC2CCCCC2)[C@H](O)[C@H](O)CN=[N+]=[N-])cc1 ZINC000028769257 561960752 /nfs/dbraw/zinc/96/07/52/561960752.db2.gz HJYJTJPDPDETSI-JYIVOWJTSA-N 0 1 626.759 2.316 1 10 KECFMN [N-]=[N+]=NC[C@@H](O)[C@@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCOCC1 ZINC000028769776 561961011 /nfs/dbraw/zinc/96/10/11/561961011.db2.gz USGGZYYLFZHMLW-LLQHYSMESA-N 0 1 638.770 2.078 1 10 KECFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@@](O)(CO)CN=[N+]=[N-] ZINC000028770206 561961086 /nfs/dbraw/zinc/96/10/86/561961086.db2.gz LUPQNEFFSGNMEI-DICLNWCISA-N 0 1 656.785 2.423 1 10 KECFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@H](O)[C@](O)(CO)CN=[N+]=[N-] ZINC000028770208 561961075 /nfs/dbraw/zinc/96/10/75/561961075.db2.gz LUPQNEFFSGNMEI-JGJURLCNSA-N 0 1 656.785 2.423 1 10 KECFMN CC(=O)COc1ccc(N2CCN(CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1 ZINC000028891940 561978285 /nfs/dbraw/zinc/97/82/85/561978285.db2.gz KKQZXVHOWDIROP-UHFFFAOYSA-N 0 1 501.551 2.106 1 10 KECFMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](NC(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000029556095 562032034 /nfs/dbraw/zinc/03/20/34/562032034.db2.gz WOMIFMKATVIKNT-BTSSXAPNSA-N 0 1 673.540 2.384 1 10 KECFMN COc1ccc2c(c1)c(/C=C1/c3cc(S(N)(=O)=O)ccc3NC1=O)cn2CCCC(=O)N1CCNCC1 ZINC000040900894 562083544 /nfs/dbraw/zinc/08/35/44/562083544.db2.gz ARWLIJSFOOSNEF-XKZIYDEJSA-N 0 1 523.615 2.002 1 10 KECFMN Cn1nc(C(N)=O)c2c1-c1nc(Nc3cc(N4CCN(C)CC4)ccc3OC(F)(F)F)ncc1CC2 ZINC000043196882 562646776 /nfs/dbraw/zinc/64/67/76/562646776.db2.gz VEFDUZNTHFBSFU-UHFFFAOYSA-N 0 1 502.501 2.469 1 10 KECFMN COCCOc1ccc(N2CCN(CCN(CCOC)c3cc4nc(-c5ccco5)nn4c(N)n3)CC2)cc1 ZINC000044417973 562657241 /nfs/dbraw/zinc/65/72/41/562657241.db2.gz YZQMIVUZSCWMIB-UHFFFAOYSA-N 0 1 536.637 2.267 1 10 KECFMN CCc1c2c(nc3ccc(OC)cc31)-c1cc3c(c(=O)n1C2)C(=O)O[C@@]3(CC)C(=O)NCCN1CCN(C)CC1 ZINC000044431253 562657816 /nfs/dbraw/zinc/65/78/16/562657816.db2.gz GXKLYSXEAFZQQZ-SSEXGKCCSA-N 0 1 545.640 2.136 1 10 KECFMN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000049938507 562695321 /nfs/dbraw/zinc/69/53/21/562695321.db2.gz NVULMDQUOVDNAC-CDJQITHTSA-N 0 1 711.664 2.399 1 10 KECFMN COCCOc1ccc(N2CCN(CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)c(F)c1 ZINC000053188605 562696395 /nfs/dbraw/zinc/69/63/95/562696395.db2.gz ZQHMDORXGVCDDX-UHFFFAOYSA-N 0 1 521.557 2.303 1 10 KECFMN COc1ccc(N2CCN(CCCNC(=O)Cn3c(=O)c4cccn4c4c(C)ccnc43)CC2)c(OC)c1 ZINC000066123440 562712507 /nfs/dbraw/zinc/71/25/07/562712507.db2.gz PWRCXMOFBJYDLW-UHFFFAOYSA-N 0 1 518.618 2.303 1 10 KECFMN O=C(Cn1c(=O)c2cccn2c2cc(Br)cnc21)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000066128480 562712772 /nfs/dbraw/zinc/71/27/72/562712772.db2.gz LORASJOAJFSHBR-UHFFFAOYSA-N 0 1 567.444 2.469 1 10 KECFMN Cc1ccnc2c1n1cccc1c(=O)n2CC(=O)NCCCN1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000066157399 562713928 /nfs/dbraw/zinc/71/39/28/562713928.db2.gz QVSBULPGLKHZHX-UHFFFAOYSA-N 0 1 502.575 2.015 1 10 KECFMN CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CCO)n3)c2)CC1 ZINC000082158054 562741035 /nfs/dbraw/zinc/74/10/35/562741035.db2.gz QQIWAVQDVGCCQI-UHFFFAOYSA-N 0 1 505.501 2.430 1 10 KECFMN CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@H]3C(=O)c4ccccc4C(=O)[C@H]3N2)cc1)C1=NC2C(=C(O)c3ccccc3C2=O)N1 ZINC000082191066 562742685 /nfs/dbraw/zinc/74/26/85/562742685.db2.gz JCIXNTQVQXGQAS-UCJRDUKISA-N 0 1 640.656 2.277 1 10 KECFMN COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccccc3)cc(O)c1C2=O ZINC000085568982 291745220 /nfs/dbraw/zinc/74/52/20/291745220.db2.gz SFEHUVCROVBTEP-QWFNLHSOSA-N 0 1 656.688 2.120 1 10 biogenic,in-vitro KECFMN CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@@](O)(C[C@]56CCC[C@H]5CCc5cnc(N)cc56)[C@H]4O)c3C(=O)C2=C(O)C1 ZINC000085592409 565146945 /nfs/dbraw/zinc/14/69/45/565146945.db2.gz ZGLLYIOIKQLADI-DWPWXOAYSA-N 0 1 618.683 2.300 1 10 biogenic,in-vitro KECFMN Nc1cc(CC[C@]2(O)[C@H](O)[C@@H](CO)O[C@@H](Oc3cccc4c3C(=O)C3=C(O)CC(C5CCCCC5)C=C3C4=O)[C@@H]2O)ccn1 ZINC000085592426 291749240 /nfs/dbraw/zinc/74/92/40/291749240.db2.gz JKTGYNHICLIDQN-NBLWMYSRSA-N 0 1 606.672 2.419 1 10 biogenic,in-vitro KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000089780961 562753656 /nfs/dbraw/zinc/75/36/56/562753656.db2.gz GKUSSAQLGPYTOR-QGZVFWFLSA-N 0 1 524.361 2.228 1 10 KECFMN CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000095611963 562785198 /nfs/dbraw/zinc/78/51/98/562785198.db2.gz RODYKXGVHHJAIW-OLRVMXJMSA-N 0 1 741.690 2.025 1 10 KECFMN O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Br)cc(Cl)c1O ZINC000096318548 562796511 /nfs/dbraw/zinc/79/65/11/562796511.db2.gz MNNUKWAWKUXHAR-QGZVFWFLSA-N 0 1 568.812 2.337 1 10 KECFMN O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Br)c1O ZINC000096318549 562796535 /nfs/dbraw/zinc/79/65/35/562796535.db2.gz IJRJCIADVPCXMB-KRWDZBQOSA-N 0 1 568.812 2.337 1 10 KECFMN O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(Cl)c1O ZINC000096318556 562796565 /nfs/dbraw/zinc/79/65/65/562796565.db2.gz GKUSSAQLGPYTOR-KRWDZBQOSA-N 0 1 524.361 2.228 1 10 KECFMN CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@@H]3C(=C(O)c4ccccc4C3=O)N2)cc1)C1=NC2C(=C(O)c3ccccc3C2=O)N1 ZINC000150632982 562848991 /nfs/dbraw/zinc/84/89/91/562848991.db2.gz JCIXNTQVQXGQAS-YXMNDSMRSA-N 0 1 640.656 2.277 1 10 KECFMN CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000169305938 562853466 /nfs/dbraw/zinc/85/34/66/562853466.db2.gz RODYKXGVHHJAIW-WWBDFFFZSA-N 0 1 741.690 2.025 1 10 KECFMN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCC(OC)CC2)[C@@H](O)[C@@H](C)O1 ZINC000169370375 562864754 /nfs/dbraw/zinc/86/47/54/562864754.db2.gz PGFYOUAPNAXANG-PWKFKNBXSA-N 0 1 625.671 2.181 1 10 KECFMN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253636081 562882286 /nfs/dbraw/zinc/88/22/86/562882286.db2.gz NVULMDQUOVDNAC-IDVFXAJJSA-N 0 1 711.664 2.399 1 10 KECFMN CCC(=O)SCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000253636085 562882317 /nfs/dbraw/zinc/88/23/17/562882317.db2.gz NVULMDQUOVDNAC-KMBZVLDTSA-N 0 1 711.664 2.399 1 10 KECFMN CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299845893 562889566 /nfs/dbraw/zinc/88/95/66/562889566.db2.gz LJZPVWKMAYDYAS-HTQVSMCZSA-N 0 1 569.607 2.158 1 10 KECFMN CC[C@]1(O)C[C@@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O)[C@@H](C)O2)c2c([O-])c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O ZINC000299845896 562889560 /nfs/dbraw/zinc/88/95/60/562889560.db2.gz LJZPVWKMAYDYAS-OYDHFGAISA-N 0 1 569.607 2.158 1 10 KECFMN CC1=NN(C(=O)CN2CCN(CCO)CC2)[C@H](c2cc(Br)cc(Br)c2O)C1 ZINC000299862934 562893681 /nfs/dbraw/zinc/89/36/81/562893681.db2.gz KILSSDCLVZLSLK-INIZCTEOSA-N 0 1 504.223 2.176 1 10 KECFMN CC1=NN(C(=O)CN2CCN(CCO)CC2)[C@@H](c2cc(Br)cc(Br)c2O)C1 ZINC000299862935 562893709 /nfs/dbraw/zinc/89/37/09/562893709.db2.gz KILSSDCLVZLSLK-MRXNPFEDSA-N 0 1 504.223 2.176 1 10 KECFMN