smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(S)c(OC)c1 35530604 537798104 /nfs/dbraw/zinc/79/81/04/537798104.db2.gz DQQMJUBRSQMHHV-UHFFFAOYSA-N 0 2 168.261 2.546 50 0 AFAALN CCC(=O)C(C)=C(O)c1cccs1 108858062 537965472 /nfs/dbraw/zinc/96/54/72/537965472.db2.gz TUXSVZDWZJKAPT-ZETCQYMHSA-N 0 2 196.271 2.546 50 0 AFAALN CCC(=O)C(C)=C(O)c1cccs1 108858059 537965490 /nfs/dbraw/zinc/96/54/90/537965490.db2.gz TUXSVZDWZJKAPT-SSDOTTSWSA-N 0 2 196.271 2.546 50 0 AFAALN CCC(=O)C=C(O)c1ccc(C)s1 101835854 573885456 /nfs/dbraw/zinc/88/54/56/573885456.db2.gz QIIBHXMACWZTGA-UHFFFAOYSA-N 0 2 196.271 2.608 50 0 AFAALN CCCC(=O)c1ccc(O)c(F)c1 88120951 573070141 /nfs/dbraw/zinc/07/01/41/573070141.db2.gz PDDYHQXMLMKGFA-UHFFFAOYSA-N 0 2 182.194 2.514 50 0 AFAALN CC(C)CC(=O)c1ccc(O)c(F)c1 88120950 573071388 /nfs/dbraw/zinc/07/13/88/573071388.db2.gz XZQJYAOXWYZUSK-UHFFFAOYSA-N 0 2 196.221 2.760 50 0 AFAALN CCCC(=O)C=C(O)c1cccs1 100280744 582491167 /nfs/dbraw/zinc/49/11/67/582491167.db2.gz JWOYZYLUCQTEIK-UHFFFAOYSA-N 0 2 196.271 2.690 50 0 AFAALN CCCCc1cncc(S)c1 757216201 582952958 /nfs/dbraw/zinc/95/29/58/582952958.db2.gz YLIBWGBBSXWMJE-UHFFFAOYSA-N 0 2 167.277 2.713 50 0 AFAALN CCC(=O)c1ccc(O)c(Cl)c1 158047 342929276 /nfs/dbraw/zinc/92/92/76/342929276.db2.gz SRTOCDALRUBACC-UHFFFAOYSA-N 0 2 184.622 2.638 50 0 AFAALN CC(=O)C=C(O)c1ccc(Cl)cc1 100006180 166238220 /nfs/dbraw/zinc/23/82/20/166238220.db2.gz TVWDRSJRFMTIPQ-UHFFFAOYSA-N 0 2 196.633 2.502 50 0 in-vitro AFAALN CC(=O)c1cc(C)c(O)c(Cl)c1 43874 166316228 /nfs/dbraw/zinc/31/62/28/166316228.db2.gz VVKKDDJIRZNSMQ-UHFFFAOYSA-N 0 2 184.622 2.557 50 0 AFAALN CC(C)(C)C(=O)c1ccc(O)c(F)c1 75855019 166345176 /nfs/dbraw/zinc/34/51/76/166345176.db2.gz DDVPDXVLGPEVFM-UHFFFAOYSA-N 0 2 196.221 2.760 50 0 AFAALN CC(C)OC(=S)Nc1ccccc1 2471063 166553830 /nfs/dbraw/zinc/55/38/30/166553830.db2.gz FJFQKLYYYLPHND-UHFFFAOYSA-N 0 2 195.287 2.808 50 0 AFAALN CCCOC(=S)Nc1ccccc1 8579607 167011203 /nfs/dbraw/zinc/01/12/03/167011203.db2.gz NDDKPSQRCAHMFH-UHFFFAOYSA-N 0 2 195.287 2.810 50 0 AFAALN COc1c(C)cc(S)cc1C 26893253 168223781 /nfs/dbraw/zinc/22/37/81/168223781.db2.gz QBWMTSFFLQROAE-UHFFFAOYSA-N 0 2 168.261 2.601 50 0 AFAALN CSC(=S)Nc1ccccc1 1512659 168296524 /nfs/dbraw/zinc/29/65/24/168296524.db2.gz MOOSRNWDPWTOBF-UHFFFAOYSA-N 0 2 183.301 2.746 50 0 AFAALN CSc1ccc(S)cc1 2572190 168311367 /nfs/dbraw/zinc/31/13/67/168311367.db2.gz KYMOWQQIZINTJZ-UHFFFAOYSA-N 0 2 156.275 2.697 50 0 in-vitro AFAALN NC(=S)c1csc2ccccc12 158715 169168451 /nfs/dbraw/zinc/16/84/51/169168451.db2.gz SQGQIBRTUHBEDB-UHFFFAOYSA-N 0 2 193.296 2.536 50 0 AFAALN O=C(c1ccc(O)c(Cl)c1)C1CC1 41207433 169362890 /nfs/dbraw/zinc/36/28/90/169362890.db2.gz AHVOKCPGWVMVTE-UHFFFAOYSA-N 0 2 196.633 2.638 50 0 AFAALN O=Cc1c(Cl)cc(O)cc1Cl 12359518 169402766 /nfs/dbraw/zinc/40/27/66/169402766.db2.gz WWFRBIPLCLSKNH-UHFFFAOYSA-N 0 2 191.013 2.512 50 0 in-vitro AFAALN O=c1[nH]c(Cl)c(Cl)cc1Cl 2033904 171004204 /nfs/dbraw/zinc/00/42/04/171004204.db2.gz WCYYAQFQZQEUEN-UHFFFAOYSA-N 0 2 198.436 2.747 50 0 endogenous,in-man AFAALN Oc1c(F)ccc(Cl)c1Cl 2527799 171006856 /nfs/dbraw/zinc/00/68/56/171006856.db2.gz ODZXPXPRCGLXRT-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 AFAALN Oc1c(Cl)ccc(Cl)c1F 38529765 171069963 /nfs/dbraw/zinc/06/99/63/171069963.db2.gz BBXJSLMPYFSGER-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 AFAALN Oc1c(F)cc(Cl)cc1Cl 39373016 171078909 /nfs/dbraw/zinc/07/89/09/171078909.db2.gz NQLVRAWNANTXSI-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 in-vitro AFAALN C=Cc1c(F)c(F)c(O)c(F)c1F 64370239 171104606 /nfs/dbraw/zinc/10/46/06/171104606.db2.gz PJELNCULMQLNIG-UHFFFAOYSA-N 0 2 192.111 2.592 50 0 in-vitro AFAALN O=Cc1ccc(Cl)c(O)c1Cl 75629674 171114447 /nfs/dbraw/zinc/11/44/47/171114447.db2.gz WJGVQZPOZRUELJ-UHFFFAOYSA-N 0 2 191.013 2.512 50 0 in-vitro AFAALN CC(C)C(=O)C=C(O)c1cccs1 1596531 171162954 /nfs/dbraw/zinc/16/29/54/171162954.db2.gz XRTHXGCCCJCFGT-UHFFFAOYSA-N 0 2 196.271 2.546 50 0 AFAALN O=Cc1ccc(Cl)c(Cl)c1O 32166489 171217072 /nfs/dbraw/zinc/21/70/72/171217072.db2.gz WSUWZPYQCSWACI-UHFFFAOYSA-N 0 2 191.013 2.512 50 0 AFAALN Oc1c(Cl)cccc1Cl 164836 342930468 /nfs/dbraw/zinc/93/04/68/342930468.db2.gz HOLHYSJJBXSLMV-UHFFFAOYSA-N 0 2 163.003 2.699 50 0 in-vitro AFAALN Sc1cccc2cccnc12 389710 342935939 /nfs/dbraw/zinc/93/59/39/342935939.db2.gz MHTSJSRDFXZFHQ-UHFFFAOYSA-N 0 2 161.229 2.524 50 0 in-vitro AFAALN Oc1c(Cl)cc(F)cc1Cl 409267 342939217 /nfs/dbraw/zinc/93/92/17/342939217.db2.gz BOJVIFKSTRCIRJ-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 in-vitro AFAALN CC(C)Oc1cccc(S)c1 4267208 342989726 /nfs/dbraw/zinc/98/97/26/342989726.db2.gz CBGJTIYHMKYCMR-UHFFFAOYSA-N 0 2 168.261 2.763 50 0 AFAALN CCCC(=O)C=C(O)c1ccccc1 4353334 342990864 /nfs/dbraw/zinc/99/08/64/342990864.db2.gz WBMJETLNTZLTFE-UHFFFAOYSA-N 0 2 190.242 2.629 50 0 AFAALN CC(C)Oc1ccc(S)cc1 20434911 343073452 /nfs/dbraw/zinc/07/34/52/343073452.db2.gz LHJATWWCJZZRBU-UHFFFAOYSA-N 0 2 168.261 2.763 50 0 AFAALN Cc1cc2cc(S)ccc2[nH]1 71251129 343551456 /nfs/dbraw/zinc/55/14/56/343551456.db2.gz WTQLYNNEJMBFBA-UHFFFAOYSA-N 0 2 163.245 2.765 50 0 AFAALN Oc1cc(F)cc(Cl)c1Cl 138933175 343991593 /nfs/dbraw/zinc/99/15/93/343991593.db2.gz VKORBYSIMQWPHG-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 AFAALN CCOc1ccc(OCC)c(S)c1 2243467 351305103 /nfs/dbraw/zinc/30/51/03/351305103.db2.gz JUAWFBZRMQIAID-UHFFFAOYSA-N 0 2 198.287 2.773 50 0 in-vitro AFAALN O=Cc1c(Cl)ccc(Cl)c1O 6091744 351349153 /nfs/dbraw/zinc/34/91/53/351349153.db2.gz JQZDVFAQNRLCDC-UHFFFAOYSA-N 0 2 191.013 2.512 50 0 in-vitro AFAALN S=c1[nH]nc(C2CCCCC2)o1 6675630 351353649 /nfs/dbraw/zinc/35/36/49/351353649.db2.gz ONBUSMDUKULCRC-UHFFFAOYSA-N 0 2 184.264 2.780 50 0 in-vivo AFAALN O=Cc1cc(Cl)cc(Cl)c1O 12358918 351363433 /nfs/dbraw/zinc/36/34/33/351363433.db2.gz FABVMBDCVAJXMB-UHFFFAOYSA-N 0 2 191.013 2.512 50 0 in-vitro AFAALN Oc1ccc(S)c2ccccc12 38392040 351481416 /nfs/dbraw/zinc/48/14/16/351481416.db2.gz KYDWNVBQXHQXPT-UHFFFAOYSA-N 0 2 176.240 2.834 50 0 in-vitro AFAALN Oc1cc(F)c(Cl)cc1Cl 39259366 351499810 /nfs/dbraw/zinc/49/98/10/351499810.db2.gz CKARHTOOOHCDMF-UHFFFAOYSA-N 0 2 180.993 2.838 50 0 AFAALN CC(C)C(=O)c1ccc(O)c(Cl)c1 41209537 351518248 /nfs/dbraw/zinc/51/82/48/351518248.db2.gz SLVNOAGCWQCQFQ-UHFFFAOYSA-N 0 2 198.649 2.884 50 0 AFAALN Oc1cc(F)c(Cl)c(F)c1Cl 95944430 351677037 /nfs/dbraw/zinc/67/70/37/351677037.db2.gz LWMLZSHNKKTXEP-UHFFFAOYSA-N 0 2 198.983 2.977 50 0 AFAALN