smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCn1c2ccccc2c(C=C2C(=O)[N-]C(=O)NC2=O)c1-c1ccccc1 ZINC000103218900 205643191 /nfs/dbraw/zinc/64/31/91/205643191.db2.gz HVPTUYRTBRNJBF-UHFFFAOYSA-N -1 0 387.439 3.858 1 10 GHCFRM [O-]c1c(Cl)cc(Cl)cc1C1=NN[C@H](c2ccc(N3CCOCC3)cc2)C1 ZINC000049034655 132436097 /nfs/dbraw/zinc/43/60/97/132436097.db2.gz UTCKLOSNBABJNU-KRWDZBQOSA-N -1 0 392.286 3.974 1 10 GHCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccc(F)c1)N2 ZINC000004623625 204058139 /nfs/dbraw/zinc/05/81/39/204058139.db2.gz DNWUTOQEGRTHMD-XGHQBKJUSA-N -1 0 380.419 3.857 2 10 GHCFRM Cc1c(CC(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 ZINC000073240734 222269175 /nfs/dbraw/zinc/26/91/75/222269175.db2.gz DHWAYCUNDCOPLQ-UHFFFAOYSA-N -1 0 387.432 3.622 1 10 GHCFRM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(F)c2)c1=O ZINC000169312533 205825926 /nfs/dbraw/zinc/82/59/26/205825926.db2.gz XBCYHCAHSNOOEO-FMQUCBEESA-N -1 0 386.368 3.810 1 10 GHCFRM O=C([O-])CCC1C(c2ccc(Cl)cc2)=NC(=S)N[C@H]1c1ccccc1O ZINC000058487464 205176051 /nfs/dbraw/zinc/17/60/51/205176051.db2.gz CSAQGCUTNBOCTJ-SFHVURJKSA-N -1 0 388.876 3.841 1 10 GHCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccc(F)cc1F)N2 ZINC000004623742 206214718 /nfs/dbraw/zinc/21/47/18/206214718.db2.gz RLKOYHOLVHMMLV-VFCRVFHLSA-N -1 0 398.409 3.996 2 10 GHCFRM CC1(C)Oc2c3ccccc3c3nc4ccccc4nc3c2C[C@@H]1S(=O)(=O)[O-] ZINC000040639847 205067847 /nfs/dbraw/zinc/06/78/47/205067847.db2.gz HCHJSOSREULXTE-KRWDZBQOSA-N -1 0 394.452 3.906 1 10 GHCFRM O=C(/C=C/c1ccc(F)cn1)N1CCc2c(Cl)c(O)c([O-])c(Cl)c2C1 ZINC000058591172 205176498 /nfs/dbraw/zinc/17/64/98/205176498.db2.gz AAANWSVXSPZEDA-ONEGZZNKSA-N -1 0 383.206 3.537 1 10 GHCFRM COc1ccccc1N=Nc1c(-c2ccc([N+](=O)[O-])cc2)[n-]n(C(N)=S)c1=O ZINC000169312529 205826229 /nfs/dbraw/zinc/82/62/29/205826229.db2.gz WCBAEVOHXQVQFG-FMQUCBEESA-N -1 0 398.404 3.680 1 10 GHCFRM NC(=O)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cncc(Cl)c2)c1=O ZINC000169307460 205827149 /nfs/dbraw/zinc/82/71/49/205827149.db2.gz BVIBNUFKCIUHFH-FMQUCBEESA-N -1 0 387.743 3.555 1 10 GHCFRM Cc1ccc(C)c2nc(Cl)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)cc12 ZINC000169350393 205829229 /nfs/dbraw/zinc/82/92/29/205829229.db2.gz ADNAABBYWQRJLB-SDQBBNPISA-N -1 0 392.889 3.791 1 10 GHCFRM O=C([O-])CCC1C(c2ccc(Cl)cc2)=NC(=S)N[C@@H]1c1ccccc1O ZINC000064251841 205189002 /nfs/dbraw/zinc/18/90/02/205189002.db2.gz CSAQGCUTNBOCTJ-GOSISDBHSA-N -1 0 388.876 3.841 1 10 GHCFRM COC(=O)C1=C([O-])c2c(n(Cc3ccccc3)c3c2C(=O)c2ccccc2-3)C[C@H]1C ZINC000006488675 204179465 /nfs/dbraw/zinc/17/94/65/204179465.db2.gz QZGUNYABOLLCIK-KUHUBIRLSA-N -1 0 399.446 3.912 1 10 GHCFRM O=C([O-])CN1C(=O)/C(=C/c2ncc(-c3ccc(Cl)cc3)s2)SC1=S ZINC000013678234 204503658 /nfs/dbraw/zinc/50/36/58/204503658.db2.gz CRDMQLOYGDGEFJ-YHYXMXQVSA-N -1 0 396.902 3.749 1 10 GHCFRM C[C@@]1(c2ccccc2)C(=O)c2cc(OCC(=O)[O-])c(Cl)c(Cl)c2C1=O ZINC000027902970 207331358 /nfs/dbraw/zinc/33/13/58/207331358.db2.gz WUVOPORMJWAGDR-GOSISDBHSA-N -1 0 379.195 3.794 1 10 GHCFRM O=C(c1ccc([O-])c(Br)c1)c1cc(O)c(O)cc1Br ZINC000053296953 222009953 /nfs/dbraw/zinc/00/99/53/222009953.db2.gz BDELDANMBLDDNL-UHFFFAOYSA-N -1 0 388.011 3.559 1 10 GHCFRM O=C1OC(=Cc2ccc(N3CCOCC3)c(F)c2)C([O-])=C1c1ccc(F)cc1 ZINC000095593338 136182518 /nfs/dbraw/zinc/18/25/18/136182518.db2.gz VUAWNQQUBHYACO-PDGQHHTCSA-N -1 0 385.366 3.668 1 10 GHCFRM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCc1ccccc1)CC2 ZINC000029131843 207354704 /nfs/dbraw/zinc/35/47/04/207354704.db2.gz ZTMLOOYBOCIEND-UHFFFAOYSA-N -1 0 383.300 3.837 1 10 GHCFRM O=C([O-])c1cc2cc(O)c(O)cc2c(C(=O)c2ccc(Cl)cc2Cl)n1 ZINC000013470145 210063373 /nfs/dbraw/zinc/06/33/73/210063373.db2.gz MPVYRJFQIDKHMY-UHFFFAOYSA-N -1 0 378.167 3.882 1 10 GHCFRM CC1(C)Oc2c3ccccc3c3nc4ccccc4nc3c2C[C@H]1S(=O)(=O)[O-] ZINC000040639845 210788874 /nfs/dbraw/zinc/78/88/74/210788874.db2.gz HCHJSOSREULXTE-QGZVFWFLSA-N -1 0 394.452 3.906 1 10 GHCFRM COc1cccc(N=Nc2c(-c3ccc([N+](=O)[O-])cc3)[n-]n(C(N)=S)c2=O)c1 ZINC000169312528 211633991 /nfs/dbraw/zinc/63/39/91/211633991.db2.gz YTGFHDBDJBFISC-FMQUCBEESA-N -1 0 398.404 3.680 1 10 GHCFRM CC(C)(C)COC(=O)[C@H](Cc1ccccc1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000001548797 209331907 /nfs/dbraw/zinc/33/19/07/209331907.db2.gz LRQKSXNGAPULBF-SFHVURJKSA-N -1 0 386.448 3.591 1 10 GHCFRM O=C([O-])CNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1Cl)N2 ZINC000004719715 211550125 /nfs/dbraw/zinc/55/01/25/211550125.db2.gz LOWRMFOZCMJCQZ-PJSUUKDQSA-N -1 0 382.847 3.981 1 10 GHCFRM C/C(=C\CC/C(C)=C/Cc1cc(C(=O)[O-])cc(O)c1O)CC[C@@H](O)C(C)(C)O ZINC000096933296 211353118 /nfs/dbraw/zinc/35/31/18/211353118.db2.gz HEKKNGJOTDHUHQ-IJEFQKSISA-N -1 0 392.492 3.923 1 10 GHCFRM O=C([O-])CCNC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccc(F)cc1F)N2 ZINC000004623747 538138908 /nfs/dbraw/zinc/13/89/08/538138908.db2.gz RLKOYHOLVHMMLV-PDSXEYIOSA-N -1 0 398.409 3.996 2 10 GHCFRM CC(C)CCOC(=O)[C@H](Cc1ccccc1)NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000001548796 209332843 /nfs/dbraw/zinc/33/28/43/209332843.db2.gz GDGMJVBCSDZLFZ-IBGZPJMESA-N -1 0 386.448 3.591 1 10 GHCFRM COc1ccc(-c2ccc(CCC(=O)[O-])n2-c2ccc(C(N)=O)cc2C)cc1 ZINC000071280827 211042098 /nfs/dbraw/zinc/04/20/98/211042098.db2.gz LWKZLPKEMLBDSW-UHFFFAOYSA-N -1 0 378.428 3.577 1 10 GHCFRM COCc1c(Br)c(O)c([O-])c(Br)c1Br ZINC000014769541 212117176 /nfs/dbraw/zinc/11/71/76/212117176.db2.gz DDCGTIAYZULVGZ-UHFFFAOYSA-N -1 0 390.853 3.532 1 10 GHCFRM Cc1ccc(C(=O)N2[N-]C(=O)/C(=C\c3ccc(O)cc3)N=C2c2ccccc2)cc1 ZINC000064504020 222071919 /nfs/dbraw/zinc/07/19/19/222071919.db2.gz BSZJIOYNWDAJNA-RCCKNPSSSA-N -1 0 397.434 3.676 1 10 GHCFRM Cc1c(CC(=O)[O-])cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(C)cc1 ZINC000013643748 221277718 /nfs/dbraw/zinc/27/77/18/221277718.db2.gz HIWNWPOCTOASRP-UHFFFAOYSA-N -1 0 383.469 3.792 1 10 GHCFRM CC(C)CCC(=O)Oc1cc([O-])cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12 ZINC000064448898 222070388 /nfs/dbraw/zinc/07/03/88/222070388.db2.gz FRIZMQICGPXSSF-UHFFFAOYSA-N -1 0 384.384 3.918 1 10 GHCFRM