smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c2ccccc2nc(SCC(=O)N2CCN(c3ccc(OC)cc3)CC2)c1=O ZINC000033259793 523283892 /nfs/dbraw/zinc/28/38/92/523283892.db2.gz WTTVDFWHEIBBSQ-UHFFFAOYSA-N 0 0 438.553 2.866 10 10 IFCERN CN(C)c1ccc(CNC(=O)c2ccc(Cn3c4ccccc4n(C)c(=O)c3=O)cc2)cc1 ZINC000033272704 557052472 /nfs/dbraw/zinc/05/24/72/557052472.db2.gz YMNORUUNANUOPQ-UHFFFAOYSA-N 0 0 442.519 2.745 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccccc1F ZINC000041077705 526084246 /nfs/dbraw/zinc/08/42/46/526084246.db2.gz SHSOLQADCQRJAH-XCGHDDSDSA-N 0 0 445.501 2.855 10 10 IFCERN CN(CC(=O)c1ccc(O)c(O)c1)C(=O)CN1C(=O)C(=Cc2ccccc2)SC1=S ZINC000033542713 557409636 /nfs/dbraw/zinc/40/96/36/557409636.db2.gz PAZYIKIZGQXBRD-GIJQJNRQSA-N 0 0 442.518 2.640 10 10 IFCERN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033545881 557410507 /nfs/dbraw/zinc/41/05/07/557410507.db2.gz JCCRNZKOKSFVEN-HZGBGQKMSA-N 0 0 430.551 2.981 10 10 IFCERN CCOc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)ccc1O ZINC000103126946 557419653 /nfs/dbraw/zinc/41/96/53/557419653.db2.gz JLNRFAUBBLVMLV-JCGAUMLPSA-N 0 0 441.513 2.813 10 10 IFCERN CC[C@@](O)(C(=O)NC(C)C)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2 ZINC000031425230 563083363 /nfs/dbraw/zinc/08/33/63/563083363.db2.gz CRUCPCCNRBFPJH-VWLOTQADSA-N 0 0 449.507 2.611 10 10 IFCERN Cc1ccc(C)n1-c1ccc(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1 ZINC000009612369 132323550 /nfs/dbraw/zinc/32/35/50/132323550.db2.gz MMQTVFYEGTYHSI-UHFFFAOYSA-N 0 0 446.555 2.683 10 10 IFCERN CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc(OS(C)(=O)=O)c(OC)c3)C2=N)S1 ZINC000041082917 519917150 /nfs/dbraw/zinc/91/71/50/519917150.db2.gz DJVRXURJBALJSW-KXKVSBCVSA-N 0 0 436.515 2.843 10 10 IFCERN Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)c(C)n1-c1ccc(C)cn1 ZINC000033933596 526093458 /nfs/dbraw/zinc/09/34/58/526093458.db2.gz OCHHTFWFRKTVHQ-WQRHYEAKSA-N 0 0 440.525 2.693 10 10 IFCERN CN(C[C@@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000033545849 557410597 /nfs/dbraw/zinc/41/05/97/557410597.db2.gz FIXZKRLTXVRSCN-AUUUKSDWSA-N 0 0 428.535 2.785 10 10 IFCERN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033542549 526477106 /nfs/dbraw/zinc/47/71/06/526477106.db2.gz PQEQHSLRRZCJDF-OGBKAESYSA-N 0 0 426.563 2.998 10 10 IFCERN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@H](CO)Cc1ccccc1 ZINC000033539442 557409356 /nfs/dbraw/zinc/40/93/56/557409356.db2.gz DSFFLPCDCUMNDU-GYKGCMEESA-N 0 0 430.526 2.747 10 10 IFCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCc3ccc(O)cc3)C2=O)cc1 ZINC000033583706 557414727 /nfs/dbraw/zinc/41/47/27/557414727.db2.gz CDOADWIOCNCDEL-LDADJPATSA-N 0 0 428.535 2.961 10 10 IFCERN COc1ccc(-n2c(C)c(CC(=O)OCCO)cc2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000073240209 563171272 /nfs/dbraw/zinc/17/12/72/563171272.db2.gz UMPZJQTXLJMIRY-UHFFFAOYSA-N 0 0 443.521 2.943 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccc(F)cc1 ZINC000041077704 526084736 /nfs/dbraw/zinc/08/47/36/526084736.db2.gz VRHIQNALUHEJDE-IAYHVCARSA-N 0 0 445.501 2.855 10 10 IFCERN Cc1nn(C)c(C)c1[C@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000227173482 556685905 /nfs/dbraw/zinc/68/59/05/556685905.db2.gz VYFBMDALTNRBOQ-HXUWFJFHSA-N 0 0 425.514 2.746 10 10 IFCERN O=C(CCCN1C(=O)/C(=C\c2ccco2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000033545879 557410615 /nfs/dbraw/zinc/41/06/15/557410615.db2.gz JCCRNZKOKSFVEN-APVMCDBPSA-N 0 0 430.551 2.981 10 10 IFCERN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)C2=N)S1 ZINC000041077788 525100029 /nfs/dbraw/zinc/10/00/29/525100029.db2.gz PCTAJTHKUBSAJI-XGMUFTHNSA-N 0 0 440.506 2.887 10 10 IFCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000033539592 523414640 /nfs/dbraw/zinc/41/46/40/523414640.db2.gz HZWAEZPTVWLYNT-DAQNXSASSA-N 0 0 442.562 2.616 10 10 IFCERN CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C\c3ccc(SCc4ccco4)o3)C2=N)S1 ZINC000041077728 525099088 /nfs/dbraw/zinc/09/90/88/525099088.db2.gz JYXFZPZPDGEVAD-JPEQSOJWSA-N 0 0 436.496 2.786 10 10 IFCERN Cc1nn(C)c(C)c1[C@@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1 ZINC000227173476 556685973 /nfs/dbraw/zinc/68/59/73/556685973.db2.gz VYFBMDALTNRBOQ-FQEVSTJZSA-N 0 0 425.514 2.746 10 10 IFCERN CCN(CCO)C(=O)CCN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000027530669 569265467 /nfs/dbraw/zinc/26/54/67/569265467.db2.gz MGIFXIRNAPAMPK-SDNWHVSQSA-N 0 0 443.388 2.881 10 10 IFCERN CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OC(=O)c1ccccc1F ZINC000041077931 520691276 /nfs/dbraw/zinc/69/12/76/520691276.db2.gz GJKSWMCDHBSZAA-UHFFFAOYSA-N 0 0 426.400 2.877 10 10 IFCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)N[C@@H](CO)Cc3ccccc3)C2=O)cc1 ZINC000033539591 523413608 /nfs/dbraw/zinc/41/36/08/523413608.db2.gz HZWAEZPTVWLYNT-MIQLPHMESA-N 0 0 442.562 2.616 10 10 IFCERN CN(C[C@@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000033588444 557414571 /nfs/dbraw/zinc/41/45/71/557414571.db2.gz JJLMKUGLOYXMNT-HJSBDDGSSA-N 0 0 446.525 2.925 10 10 IFCERN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCCOc1ccccc1Cl ZINC000041077949 522310438 /nfs/dbraw/zinc/31/04/38/522310438.db2.gz SUMPJPZMLRJARU-UHFFFAOYSA-N 0 0 432.885 2.721 10 10 IFCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000035962202 523652595 /nfs/dbraw/zinc/65/25/95/523652595.db2.gz VNLAJFUESXPFDL-NRFANRHFSA-N 0 0 428.508 2.973 10 10 IFCERN [N-]=[N+]=N[C@@H](COC(=O)c1ccccc1)[C@@H](O)[C@H](O)[C@H](COC(=O)c1ccccc1)N=[N+]=[N-] ZINC000035572479 526391112 /nfs/dbraw/zinc/39/11/12/526391112.db2.gz YQIZDHJIGSHEHS-WNRNVDISSA-N 0 0 440.416 2.780 10 10 IFCERN O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000033542548 557409612 /nfs/dbraw/zinc/40/96/12/557409612.db2.gz PQEQHSLRRZCJDF-XWALVKJWSA-N 0 0 426.563 2.998 10 10 IFCERN CN(C[C@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000033588445 557414534 /nfs/dbraw/zinc/41/45/34/557414534.db2.gz JJLMKUGLOYXMNT-DKFVHQPUSA-N 0 0 446.525 2.925 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1cccc(F)c1 ZINC000041077679 526083799 /nfs/dbraw/zinc/08/37/99/526083799.db2.gz ZBXQNPFLRCTOBY-NQDRLLCNSA-N 0 0 445.501 2.855 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1Cc1ccccc1 ZINC000041077693 526084938 /nfs/dbraw/zinc/08/49/38/526084938.db2.gz IBVLBPURCVSNNA-QNMDCZIWSA-N 0 0 441.538 2.775 10 10 IFCERN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)N[C@@H](CO)Cc1ccccc1 ZINC000033539441 557409419 /nfs/dbraw/zinc/40/94/19/557409419.db2.gz DSFFLPCDCUMNDU-YCPFAOKUSA-N 0 0 430.526 2.747 10 10 IFCERN COc1ccc(/C=C2/SC(=S)N(CCC(=O)NCCCn3ccnc3)C2=O)cc1 ZINC000033542313 557409572 /nfs/dbraw/zinc/40/95/72/557409572.db2.gz XNQWXWSKZUGORH-GHRIWEEISA-N 0 0 430.555 2.690 10 10 IFCERN CN(C[C@H](O)c1ccc(O)cc1)C(=O)CN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000033545850 557410579 /nfs/dbraw/zinc/41/05/79/557410579.db2.gz FIXZKRLTXVRSCN-SZLZGVTBSA-N 0 0 428.535 2.785 10 10 IFCERN CCOCCCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033458309 521705344 /nfs/dbraw/zinc/70/53/44/521705344.db2.gz NXJFEOAEXYOOIO-JQIJEIRASA-N 0 0 444.582 2.923 10 10 IFCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)C(C)C ZINC000035962204 523653227 /nfs/dbraw/zinc/65/32/27/523653227.db2.gz VNLAJFUESXPFDL-OAQYLSRUSA-N 0 0 428.508 2.973 10 10 IFCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(F)cc1)C(=O)C1CC1 ZINC000035962220 523653423 /nfs/dbraw/zinc/65/34/23/523653423.db2.gz HYAAWVXWLLQLNN-NRFANRHFSA-N 0 0 426.492 2.727 10 10 IFCERN O=C(CN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCc1ccc(O)c(O)c1 ZINC000033543571 526706849 /nfs/dbraw/zinc/70/68/49/526706849.db2.gz GDZLLMDIGDYHFG-LICLKQGHSA-N 0 0 432.498 2.797 10 10 IFCERN COc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCc2ccc(O)c(O)c2)C1=O ZINC000033586023 557415328 /nfs/dbraw/zinc/41/53/28/557415328.db2.gz ZDLXKELDIXTNCF-WOJGMQOQSA-N 0 0 428.466 2.502 10 10 IFCERN COCCN(CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(F)cc1)C(=O)C1CC1 ZINC000035962222 523653343 /nfs/dbraw/zinc/65/33/43/523653343.db2.gz HYAAWVXWLLQLNN-OAQYLSRUSA-N 0 0 426.492 2.727 10 10 IFCERN COc1ccc(/C=C2/SC(=S)N(CC(=O)NCCc3ccc(O)c(O)c3)C2=O)cc1 ZINC000033544735 557410249 /nfs/dbraw/zinc/41/02/49/557410249.db2.gz HYLHWWHXEJACEP-WOJGMQOQSA-N 0 0 444.534 2.667 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)c(C)n1Cc1ccccc1 ZINC000041077905 526083027 /nfs/dbraw/zinc/08/30/27/526083027.db2.gz JSKGNKMMMXLPPP-QNMDCZIWSA-N 0 0 441.538 2.775 10 10 IFCERN Cc1cc(/C=C2/C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)c(C)n1-c1ccccc1 ZINC000041077700 526084015 /nfs/dbraw/zinc/08/40/15/526084015.db2.gz FHIOSANYUIUZLI-YERBQUFUSA-N 0 0 427.511 2.715 10 10 IFCERN C[C@]12CC[C@@H]3c4c(-n5cnc6nc(N)[nH]c(=O)c65)cc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O ZINC000034012533 556570813 /nfs/dbraw/zinc/57/08/13/556570813.db2.gz LBPGOOJJEWNDMR-MQGMTOSNSA-N 0 0 435.484 2.527 10 10 in-vitro IFCERN CS(=O)(=O)Oc1cccc(/C=C2/C(=N)N3N=C(Cc4ccccc4)SC3=NC2=O)c1 ZINC000041076242 569526348 /nfs/dbraw/zinc/52/63/48/569526348.db2.gz VUZQEGCQWBUOIX-ALGNWURXSA-N 0 0 440.506 2.887 10 10 IFCERN