smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(N=Nc2c(=O)[nH]n3c2nc(C)cc3C)c1 ZINC000101758648 370295180 /nfs/dbraw/zinc/29/51/80/370295180.db2.gz PWPIGWJNDFXEFO-ISLYRVAYSA-N 0 2 297.318 3.063 50 10 CGCALN Cc1cc(NC(=O)c2sc3ccccc3c2O)no1 ZINC000015837147 301362672 /nfs/dbraw/zinc/36/26/72/301362672.db2.gz IAOZPQYDZDPNRU-UHFFFAOYSA-N 0 2 274.301 3.156 50 10 CGCALN CC1(C)CC(=O)C(=NNc2ccc(F)cc2)C(=O)C1 ZINC000100938183 370285253 /nfs/dbraw/zinc/28/52/53/370285253.db2.gz JJNGQLJDGXFBKU-MSUUIHNZSA-N 0 2 262.284 3.236 50 10 CGCALN Cc1ccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)cc1 ZINC000252620050 393123895 /nfs/dbraw/zinc/12/38/95/393123895.db2.gz LWMJYCGEGQNFJO-UHFFFAOYSA-N 0 2 293.330 3.472 50 10 CGCALN Nc1[nH][nH]c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000004649640 368553984 /nfs/dbraw/zinc/55/39/84/368553984.db2.gz LERDJNVXZLTIOK-FOCLMDBBSA-N 0 2 271.202 3.132 50 10 CGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000009041483 368574991 /nfs/dbraw/zinc/57/49/91/368574991.db2.gz UXCBMSONMKDLSL-MDWZMJQESA-N 0 2 296.282 3.095 50 10 CGCALN O=c1cc(-c2ccc(F)cc2)oc2c(O)c(O)ccc12 ZINC000033976490 368971349 /nfs/dbraw/zinc/97/13/49/368971349.db2.gz LVXWGFKDZBHFHQ-UHFFFAOYSA-N 0 2 272.231 3.010 50 10 CGCALN CC1(C)CC(=O)C(=NNc2ccc(F)cc2)C(=O)C1 ZINC000100938187 370285476 /nfs/dbraw/zinc/28/54/76/370285476.db2.gz JJNGQLJDGXFBKU-WUKNDPDISA-N 0 2 262.284 3.236 50 10 CGCALN Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCOCC1 ZINC000095606222 185015090 /nfs/dbraw/zinc/01/50/90/185015090.db2.gz VEFSPVXJOXOAAZ-UHFFFAOYSA-N 0 2 296.581 3.185 50 10 CGCALN Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccccc1 ZINC000005730178 368564624 /nfs/dbraw/zinc/56/46/24/368564624.db2.gz BKMAXMMHJRZQTL-UHFFFAOYSA-N 0 2 268.268 3.180 50 10 CGCALN O=c1c(Oc2ccc(F)cc2)coc2c(O)c(O)ccc12 ZINC000006557399 170213339 /nfs/dbraw/zinc/21/33/39/170213339.db2.gz JHQJMNSGCUBFAS-UHFFFAOYSA-N 0 2 288.230 3.136 50 10 CGCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3F)c2n1 ZINC000102598568 370306626 /nfs/dbraw/zinc/30/66/26/370306626.db2.gz VZDNCPWOAHJIGG-ISLYRVAYSA-N 0 2 285.282 3.194 50 10 CGCALN Cc1noc(NC(=O)c2sc3ccccc3c2O)c1C ZINC000000480531 368377041 /nfs/dbraw/zinc/37/70/41/368377041.db2.gz RLSKDRMVQWDKPB-UHFFFAOYSA-N 0 2 288.328 3.464 50 10 CGCALN CC1=Nc2c(N=Nc3ccccc3)c(N)nn2C(=O)C1 ZINC000100801356 370283300 /nfs/dbraw/zinc/28/33/00/370283300.db2.gz IVNCYZUVGBKGLT-WUKNDPDISA-N 0 2 268.280 3.017 50 10 CGCALN Nc1c(N=Nc2ccccc2F)c(=O)[nH]n1-c1ccccc1 ZINC000103675136 370332127 /nfs/dbraw/zinc/33/21/27/370332127.db2.gz OOIJLCGDBRLXTC-VHEBQXMUSA-N 0 2 297.293 3.302 50 10 CGCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3F)c2n1 ZINC000252633093 377645017 /nfs/dbraw/zinc/64/50/17/377645017.db2.gz VZDNCPWOAHJIGG-UHFFFAOYSA-N 0 2 285.282 3.194 50 10 CGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1O ZINC000100148672 370272957 /nfs/dbraw/zinc/27/29/57/370272957.db2.gz QUTKCZIUFHFTAW-KAMYIIQDSA-N 0 2 293.326 3.111 50 10 CGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1O ZINC000100148674 397642524 /nfs/dbraw/zinc/64/25/24/397642524.db2.gz QUTKCZIUFHFTAW-SDNWHVSQSA-N 0 2 293.326 3.111 50 10 CGCALN Cc1ccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=O)cc1 ZINC000103675150 370331902 /nfs/dbraw/zinc/33/19/02/370331902.db2.gz LWMJYCGEGQNFJO-VHEBQXMUSA-N 0 2 293.330 3.472 50 10 CGCALN O=c1c2ccc(O)c(O)c2occ1-c1ccc(F)cc1 ZINC000006557424 170213473 /nfs/dbraw/zinc/21/34/73/170213473.db2.gz CDFNAFBDERVJEY-UHFFFAOYSA-N 0 2 272.231 3.010 50 10 CGCALN COc1cccc(N=Nc2c(=O)[nH]n3c2nc(C)cc3C)c1 ZINC000252624855 377643163 /nfs/dbraw/zinc/64/31/63/377643163.db2.gz PWPIGWJNDFXEFO-UHFFFAOYSA-N 0 2 297.318 3.063 50 10 CGCALN Cc1ccccc1-n1c(O)c(C=O)c2ccccc2c1=O ZINC000526052613 261083271 /nfs/dbraw/zinc/08/32/71/261083271.db2.gz VLZISSHDOVFIGV-UVTDQMKNSA-N 0 2 279.295 3.081 50 10 CGCALN CCOC(=O)c1sc2sc(C(C)=O)c(C)c2c1O ZINC000001395717 368410285 /nfs/dbraw/zinc/41/02/85/368410285.db2.gz AHLOHMBMWUCMBZ-UHFFFAOYSA-N 0 2 284.358 3.356 50 10 CGCALN CCOC(=O)c1sc2c(nc3ccc(Cl)cn32)c1O ZINC000045028117 276305089 /nfs/dbraw/zinc/30/50/89/276305089.db2.gz UQOYFRCCCCLMJA-UHFFFAOYSA-N 0 2 296.735 3.085 50 10 CGCALN O=[N+]([O-])c1ccc(O)c(CNc2ccc(F)c(F)c2)c1 ZINC000096876707 185119343 /nfs/dbraw/zinc/11/93/43/185119343.db2.gz QICWOLIYBSVEOQ-UHFFFAOYSA-N 0 2 280.230 3.191 50 10 CGCALN O=[N+]([O-])c1ccc([O-])c(C[NH+]2CCCCCCC2)c1 ZINC000000216310 368317737 /nfs/dbraw/zinc/31/77/37/368317737.db2.gz ORTMQMFYDUIMHU-UHFFFAOYSA-N 0 2 264.325 3.067 50 10 CGCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)o1 ZINC000033247453 368960689 /nfs/dbraw/zinc/96/06/89/368960689.db2.gz DAIAJSOQDQWBAR-LCYFTJDESA-N 0 2 296.282 3.095 50 10 CGCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1 ZINC000018054886 368738133 /nfs/dbraw/zinc/73/81/33/368738133.db2.gz PTFOPVVIQROFDJ-WUKNDPDISA-N 0 2 267.292 3.055 50 10 CGCALN Nc1c(N=Nc2ccccc2F)c(=O)[nH]n1-c1ccccc1 ZINC000252623309 393124372 /nfs/dbraw/zinc/12/43/72/393124372.db2.gz OOIJLCGDBRLXTC-UHFFFAOYSA-N 0 2 297.293 3.302 50 10 CGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccccc1 ZINC000008769103 304655330 /nfs/dbraw/zinc/65/53/30/304655330.db2.gz ZSWFJWXHZHNSHE-SDNWHVSQSA-N 0 2 292.294 3.193 50 10 CGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1cccs1 ZINC000017044356 134698001 /nfs/dbraw/zinc/69/80/01/134698001.db2.gz SBPOFWQMIIZCRF-FMIVXFBMSA-N 0 2 298.323 3.255 50 10 CGCALN Cc1cc(C)n2[nH]c(=O)c(N=Nc3ccccc3)c2n1 ZINC000252624700 393126021 /nfs/dbraw/zinc/12/60/21/393126021.db2.gz PTFOPVVIQROFDJ-UHFFFAOYSA-N 0 2 267.292 3.055 50 10 CGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)cc1 ZINC000009088536 368575078 /nfs/dbraw/zinc/57/50/78/368575078.db2.gz SBMGYJWFXRUVER-MDWZMJQESA-N 0 2 296.282 3.095 50 10 CGCALN Cc1oc2c(O)c(O)ccc2c(=O)c1Oc1ccccc1 ZINC000005730175 170134502 /nfs/dbraw/zinc/13/45/02/170134502.db2.gz WOQXPLPDTBCBCT-UHFFFAOYSA-N 0 2 284.267 3.305 50 10 biogenic CGCALN