smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)c([N+](=O)[O-])c3)o2)C(=O)N1 ZINC000408826749 447679769 /nfs/dbraw/zinc/67/97/69/447679769.db2.gz CVJHWJOWRGEBCJ-UHFFFAOYSA-N 0 1 345.242 1.743 40 10 EDCBMN Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccc(O)cc1 ZINC000408997617 447681639 /nfs/dbraw/zinc/68/16/39/447681639.db2.gz SAXRYELUWRQBRW-DHDCSXOGSA-N 0 1 339.351 1.891 40 10 EDCBMN COCc1cc(CC2(NCc3ccc(OC)cc3O)COC2)no1 ZINC000072321921 202364174 /nfs/dbraw/zinc/36/41/74/202364174.db2.gz YSXPYACPKDPQEZ-UHFFFAOYSA-N 0 1 334.372 1.637 40 10 biogenic,in-vitro EDCBMN CSc1ncc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)cn1 ZINC000015303464 441199968 /nfs/dbraw/zinc/19/99/68/441199968.db2.gz DLLNCBVDNCKVLS-WZUFQYTHSA-N 0 1 344.352 1.454 40 10 EDCBMN NC(=O)COc1cccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c1 ZINC000107579449 441420477 /nfs/dbraw/zinc/42/04/77/441420477.db2.gz QLTBZMDGIYQYGC-GDNBJRDFSA-N 0 1 337.335 1.012 40 10 EDCBMN Cc1cc2[nH]c(=NC=C3C(=O)NC(=O)N(C)C3=O)sc2cc1C ZINC000408528093 447677128 /nfs/dbraw/zinc/67/71/28/447677128.db2.gz FDWVQQVCAUYGFH-RMKNXTFCSA-N 0 1 330.369 1.917 40 10 EDCBMN CCN(CC)C(=O)c1ccc(NC=C2C(=O)NC(=O)N(C)C2=O)cc1 ZINC000408533545 250303328 /nfs/dbraw/zinc/30/33/28/250303328.db2.gz SXRRVZHFDFTMHK-JLHYYAGUSA-N 0 1 344.371 1.173 40 10 EDCBMN COc1cc(N2CCCC2)c(OC)cc1C=C1C(=O)NC(=O)NC1=O ZINC000409100123 250309498 /nfs/dbraw/zinc/30/94/98/250309498.db2.gz PYGQSWXMWVDVOC-UHFFFAOYSA-N 0 1 345.355 1.053 40 10 EDCBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(C)C1=O ZINC000408917103 447681069 /nfs/dbraw/zinc/68/10/69/447681069.db2.gz MRHQUAZJAZUCPA-XYOKQWHBSA-N 0 1 342.380 1.143 40 10 EDCBMN COc1cc2c(cc1/C=C1/C(=O)NN(c3ccccc3)C1=O)OCO2 ZINC000107691441 441425901 /nfs/dbraw/zinc/42/59/01/441425901.db2.gz VJRLAOBTJMXIFV-QPEQYQDCSA-N 0 1 338.319 1.885 40 10 EDCBMN Cc1nc([C@@H]2CNCCO2)cc(N(C)c2ccc3c(c2)OCCO3)n1 ZINC000257229544 244206551 /nfs/dbraw/zinc/20/65/51/244206551.db2.gz FYMIMXXDYDVQJM-KRWDZBQOSA-N 0 1 342.399 1.985 40 10 EDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1F ZINC000408547106 250304652 /nfs/dbraw/zinc/30/46/52/250304652.db2.gz XNUBOFOGJIEEIG-FLIBITNWSA-N 0 1 329.287 1.993 40 10 EDCBMN CC(C)(C)N1C(=O)NC(=O)C(=CNCCOc2ccccc2)C1=O ZINC000006762041 441013101 /nfs/dbraw/zinc/01/31/01/441013101.db2.gz JEWPEFPAQUOGMT-ACCUITESSA-N 0 1 331.372 1.416 40 10 EDCBMN COc1cccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c1 ZINC000409372972 447683116 /nfs/dbraw/zinc/68/31/16/447683116.db2.gz OPPASYZUNQXOIY-NTEUORMPSA-N 0 1 326.308 1.950 40 10 EDCBMN Cc1ccnc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)n1 ZINC000409274733 250309368 /nfs/dbraw/zinc/30/93/68/250309368.db2.gz XDXUWMRJOWIMNG-UHFFFAOYSA-N 0 1 330.325 1.279 40 10 EDCBMN Cc1cc(C)nc(Sc2ccc(C=C3C(=O)NC(=O)NC3=O)o2)n1 ZINC000409147631 250308413 /nfs/dbraw/zinc/30/84/13/250308413.db2.gz YXZHNPSVLZCZJW-UHFFFAOYSA-N 0 1 344.352 1.587 40 10 EDCBMN O=C(Oc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1)c1ccco1 ZINC000408762759 447679946 /nfs/dbraw/zinc/67/99/46/447679946.db2.gz MCGUORQCACKVOU-UHFFFAOYSA-N 0 1 326.264 1.248 40 10 EDCBMN COc1ccc(N2CCN[C@H](C(=O)NCCc3ccccn3)C2)cc1 ZINC000257287597 443132485 /nfs/dbraw/zinc/13/24/85/443132485.db2.gz PQQHVWIACJWOQJ-SFHVURJKSA-N 0 1 340.427 1.227 40 10 EDCBMN CN1C(=O)NC(=O)C(=CNNc2cc(Cl)ccc2Cl)C1=O ZINC000408534323 250302726 /nfs/dbraw/zinc/30/27/26/250302726.db2.gz QHVVZASWYHKPRA-FNORWQNLSA-N 0 1 329.143 1.502 40 10 EDCBMN CN(C)c1oc(C=C2C(=O)NC(=O)NC2=O)cc1Br ZINC000059105222 441227175 /nfs/dbraw/zinc/22/71/75/441227175.db2.gz YDCZEPIODKBRPC-UHFFFAOYSA-N 0 1 328.122 1.698 40 10 EDCBMN COc1ccc(N2CCN[C@@H](C(=O)N3CCC(F)(F)CC3)C2)cc1 ZINC000257272341 536704994 /nfs/dbraw/zinc/70/49/94/536704994.db2.gz NCAXQKQVDJTVBY-OAHLLOKOSA-N 0 1 339.386 1.731 40 10 EDCBMN COc1ccc(N2CCN[C@H](C(=O)NCC3(O)CCCCC3)C2)cc1 ZINC000257238011 536705176 /nfs/dbraw/zinc/70/51/76/536705176.db2.gz HJFAVJZNANKYNJ-KRWDZBQOSA-N 0 1 347.459 1.285 40 10 EDCBMN CCOc1cc(Br)cc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408867113 447680954 /nfs/dbraw/zinc/68/09/54/447680954.db2.gz IUXDYSUZDAHTDG-UHFFFAOYSA-N 0 1 339.145 1.597 40 10 EDCBMN Cc1nn(-c2ccc(C)cc2)c(C)c1/C=C1\C(=O)NC(=O)N(C)C1=O ZINC000408757750 257888688 /nfs/dbraw/zinc/88/86/88/257888688.db2.gz QKUSTISRKBUCBL-OQLLNIDSSA-N 0 1 338.367 1.889 40 10 EDCBMN [O-]c1c(F)cccc1C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1CO ZINC000585291828 448736105 /nfs/dbraw/zinc/73/61/05/448736105.db2.gz DWAGXWJYMAWLHU-QGPMSJSTSA-N 0 1 335.350 1.992 40 10 EDCBMN COc1ccc2ccc(OC)c(C=C3C(=O)NC(=O)NC3=O)c2c1 ZINC000409007088 447681213 /nfs/dbraw/zinc/68/12/13/447681213.db2.gz MVHZJVFOOBLLDZ-UHFFFAOYSA-N 0 1 326.308 1.606 40 10 EDCBMN O=C1OCc2cc(-c3ccc(C=C4C(=O)NC(=O)NC4=O)o3)ccc21 ZINC000006527267 440995938 /nfs/dbraw/zinc/99/59/38/440995938.db2.gz NSCRDTDYRKIJTP-UHFFFAOYSA-N 0 1 338.275 1.366 40 10 EDCBMN CCNC=C1C(=O)NC(=S)N(c2ccc(F)c(Cl)c2)C1=O ZINC000408551149 276145357 /nfs/dbraw/zinc/14/53/57/276145357.db2.gz LLPZKSLSWVETGH-VURMDHGXSA-N 0 1 327.768 1.720 40 10 EDCBMN CCCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC ZINC000408814427 447680922 /nfs/dbraw/zinc/68/09/22/447680922.db2.gz ZEGIAWQAZNLZRV-UHFFFAOYSA-N 0 1 338.747 1.887 40 10 EDCBMN O=C1NC(=O)C(=Cc2ccc(Br)c([N+](=O)[O-])c2)C(=O)N1 ZINC000006240422 440984545 /nfs/dbraw/zinc/98/45/45/440984545.db2.gz VMLTZXHDCPIXND-UHFFFAOYSA-N 0 1 340.089 1.107 40 10 EDCBMN COc1ccc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cc1 ZINC000033398386 441595189 /nfs/dbraw/zinc/59/51/89/441595189.db2.gz BCGNRQQCLBFTFI-NTEUORMPSA-N 0 1 326.308 1.950 40 10 EDCBMN COc1ccc(N2CCN[C@@H](C(=O)NCC3(O)CCCCC3)C2)cc1 ZINC000257238012 536705250 /nfs/dbraw/zinc/70/52/50/536705250.db2.gz HJFAVJZNANKYNJ-QGZVFWFLSA-N 0 1 347.459 1.285 40 10 EDCBMN COc1ccc(N2CCN[C@H](C(=O)N3CCC(F)(F)CC3)C2)cc1 ZINC000257272340 536705584 /nfs/dbraw/zinc/70/55/84/536705584.db2.gz NCAXQKQVDJTVBY-HNNXBMFYSA-N 0 1 339.386 1.731 40 10 EDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000409371820 447683687 /nfs/dbraw/zinc/68/36/87/447683687.db2.gz IMBQQAOMCFQMME-UXBLZVDNSA-N 0 1 331.240 1.443 40 10 EDCBMN Cc1nc([C@H]2CNCCO2)cc(N(C)c2ccc3c(c2)OCCO3)n1 ZINC000257229545 244206179 /nfs/dbraw/zinc/20/61/79/244206179.db2.gz FYMIMXXDYDVQJM-QGZVFWFLSA-N 0 1 342.399 1.985 40 10 EDCBMN COc1ccccc1NC=C1C(=O)NC(=O)N(Cc2ccco2)C1=O ZINC000107902807 441433854 /nfs/dbraw/zinc/43/38/54/441433854.db2.gz PQIHFRSOVFFQRZ-XFXZXTDPSA-N 0 1 341.323 1.863 40 10 EDCBMN COc1cc(Br)cc(C=C2C(=O)NC(=O)NC2=O)c1 ZINC000408871766 447680228 /nfs/dbraw/zinc/68/02/28/447680228.db2.gz XDTOAMPOJHPZPU-UHFFFAOYSA-N 0 1 325.118 1.207 40 10 EDCBMN COc1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)cc1 ZINC000113833199 533209554 /nfs/dbraw/zinc/20/95/54/533209554.db2.gz SOICTBYBVCGEJT-UHFFFAOYSA-N 0 1 339.351 1.852 40 10 EDCBMN Nc1nc(N2CCCC2)nc2c1CCN(Cc1ccccc1O)C2 ZINC000012338379 441131374 /nfs/dbraw/zinc/13/13/74/441131374.db2.gz RWBUQSIEZLLCDQ-UHFFFAOYSA-N 0 1 325.416 1.923 40 10 EDCBMN O=C1NC(=O)N(Cc2ccco2)C(=O)C1=CNc1ccccc1O ZINC000408547074 250304447 /nfs/dbraw/zinc/30/44/47/250304447.db2.gz OMWOAVDDKLKQKH-FLIBITNWSA-N 0 1 327.296 1.560 40 10 EDCBMN Cc1nn(-c2ccc(C)cc2C)c(C)c1C=C1C(=O)NC(=O)NC1=O ZINC000408994660 447681795 /nfs/dbraw/zinc/68/17/95/447681795.db2.gz HAGMYNHGHPEJFH-UHFFFAOYSA-N 0 1 338.367 1.855 40 10 EDCBMN