smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3ccccc3)ccc(O)c12 ZINC000028641472 563060257 /nfs/dbraw/zinc/06/02/57/563060257.db2.gz TYKGZHMHQFSJBQ-UHFFFAOYSA-N -1 1 427.865 4.620 1 10 IJCFMM O=C(CCCc1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1 ZINC000058590438 563145340 /nfs/dbraw/zinc/14/53/40/563145340.db2.gz ARBJJZXMAPJXAX-UHFFFAOYSA-N -1 1 449.256 4.726 1 10 IJCFMM Cc1cc(C(=O)c2cc(Cl)ccc2[N-]S(=O)(=O)c2ccc(OC(C)C)cc2)ccn1 ZINC000038840977 563098479 /nfs/dbraw/zinc/09/84/79/563098479.db2.gz OBQMBHRRROYZCS-UHFFFAOYSA-N -1 1 444.940 4.862 1 10 IJCFMM COc1cc(COc2cc3ccccc3cc2C=C2SC(=S)[N-]C2=O)cc(OC)c1 ZINC000036184608 563091636 /nfs/dbraw/zinc/09/16/36/563091636.db2.gz UWOXAEQINQFLBH-NHDPSOOVSA-N -1 1 437.542 4.925 1 10 IJCFMM C[C@@H]1Cc2c(Cl)c([O-])c(O)c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123282 563073881 /nfs/dbraw/zinc/07/38/81/563073881.db2.gz HFEBHXZRYMCTPR-SNVBAGLBSA-N -1 1 445.799 4.922 1 10 IJCFMM C/C(=C\C(=O)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1 ZINC000043202581 563119420 /nfs/dbraw/zinc/11/94/20/563119420.db2.gz QSHVXNLBJQKOJH-RMKNXTFCSA-N -1 1 447.240 4.807 1 10 IJCFMM CC(C)=CCc1cc(-c2oc3c4c(cc([O-])c3c(=O)c2O)O[C@@H](C)C4(C)C)cc(O)c1O ZINC000013380014 291388232 /nfs/dbraw/zinc/38/82/32/291388232.db2.gz SOQFBCLXNNQJDD-LBPRGKRZSA-N -1 1 438.476 4.850 1 10 biogenic,in-vitro IJCFMM O=C(c1cccc2ccccc21)N1[N-]C(=O)/C(=C\c2ccc(OCc3ccccc3)cc2)C1=O ZINC000040939635 563113353 /nfs/dbraw/zinc/11/33/53/563113353.db2.gz SULFZWUGHITYHA-KOEQRZSOSA-N -1 1 448.478 4.516 1 10 IJCFMM CC(C)=CCCc1c(=O)cc2oc3cc([O-])c(O)c(CCCC(C)(C)O)c3c(O)c-2c1O ZINC000095099123 291387822 /nfs/dbraw/zinc/38/78/22/291387822.db2.gz JQCKGYUXMNYXDA-UHFFFAOYSA-N -1 1 442.508 4.761 1 10 biogenic,in-vitro IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123207 563073901 /nfs/dbraw/zinc/07/39/01/563073901.db2.gz YZKRUTAMNGCIOQ-UHFFFAOYSA-N -1 1 431.772 4.533 1 10 in-vivo IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccc(Cl)cc1)CC2 ZINC000029123384 563073999 /nfs/dbraw/zinc/07/39/99/563073999.db2.gz VVPNFBJDMSBEHM-UHFFFAOYSA-N -1 1 445.799 4.576 1 10 IJCFMM CC(C)=CCc1cc(-c2oc3c4c(cc([O-])c3c(=O)c2O)O[C@H](C)C4(C)C)cc(O)c1O ZINC000013380013 562985907 /nfs/dbraw/zinc/98/59/07/562985907.db2.gz SOQFBCLXNNQJDD-GFCCVEGCSA-N -1 1 438.476 4.850 1 10 IJCFMM CC(C)Oc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccncc2)cc1 ZINC000038839731 563098472 /nfs/dbraw/zinc/09/84/72/563098472.db2.gz QMUBWWRYMZUVPL-UHFFFAOYSA-N -1 1 430.913 4.554 1 10 IJCFMM O=C1c2ccc(Sc3ccc(Br)cc3)cc2C(=O)c2cc(O)c([O-])cc21 ZINC000095576981 563186163 /nfs/dbraw/zinc/18/61/63/563186163.db2.gz SIRXSEBHGHTHGO-UHFFFAOYSA-N -1 1 427.275 4.787 1 10 IJCFMM O=C1c2ccc(Sc3ccc(Br)cc3)cc2C(=O)c2cc([O-])c(O)cc21 ZINC000095576981 563186165 /nfs/dbraw/zinc/18/61/65/563186165.db2.gz SIRXSEBHGHTHGO-UHFFFAOYSA-N -1 1 427.275 4.787 1 10 IJCFMM O=c1cc(-c2ccccc2Cl)oc2c([N-]S(=O)(=O)c3cccs3)ccc(O)c12 ZINC000013879122 563013673 /nfs/dbraw/zinc/01/36/73/563013673.db2.gz NQGZEVQLRBBXIW-UHFFFAOYSA-N -1 1 433.894 4.681 3 10 IJCFMM C[C@H]1Cc2c(Cl)c([O-])c(O)c(Cl)c2CN1C(=S)NCCc1ccc(Cl)cc1 ZINC000029123283 563073917 /nfs/dbraw/zinc/07/39/17/563073917.db2.gz HFEBHXZRYMCTPR-JTQLQIEISA-N -1 1 445.799 4.922 1 10 IJCFMM Cc1cc(=O)c2ccc([O-])c(CN(CCc3ccccc3)Cc3ccc([N+](=O)[O-])cc3)c2o1 ZINC000064516833 563154335 /nfs/dbraw/zinc/15/43/35/563154335.db2.gz MRIGVCSXIRGYEI-UHFFFAOYSA-N -1 1 444.487 4.960 1 10 IJCFMM CCCCCCOc1c([O-])c2c(=O)cc(OC)c(OC)c-2oc1-c1ccc(O)c(O)c1 ZINC000013822673 563010199 /nfs/dbraw/zinc/01/01/99/563010199.db2.gz NHFYSGVFQGSRJD-UHFFFAOYSA-N -1 1 430.453 4.553 1 10 IJCFMM CCCCCCOc1c(=O)c2c([O-])cc(OC)c(OC)c2oc1-c1ccc(O)c(O)c1 ZINC000013822673 563010201 /nfs/dbraw/zinc/01/02/01/563010201.db2.gz NHFYSGVFQGSRJD-UHFFFAOYSA-N -1 1 430.453 4.553 1 10 IJCFMM O=C(Nc1ccc(CCc2ccc(O)c(O)c2)cc1)c1cc(Br)ccc1[O-] ZINC000028009728 563049676 /nfs/dbraw/zinc/04/96/76/563049676.db2.gz XKTYQIMDYOETAX-UHFFFAOYSA-N -1 1 428.282 4.603 1 10 IJCFMM CC(=CCc1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc(O)c1O)CCCC(C)(C)O ZINC000014680352 563014702 /nfs/dbraw/zinc/01/47/02/563014702.db2.gz WCDJIWAYGSJPBT-LDEBPVJWSA-N -1 1 442.508 4.646 1 10 IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1cccc(Cl)c1)C2 ZINC000029132616 563075767 /nfs/dbraw/zinc/07/57/67/563075767.db2.gz JILGVVMJBIAGKO-UHFFFAOYSA-N -1 1 431.772 4.533 1 10 IJCFMM CC(=CCc1c(O)c(O)ccc1[C@@H]1CC(=O)c2c(O)cc([O-])cc2O1)CCCC(C)(C)O ZINC000038800774 563098357 /nfs/dbraw/zinc/09/83/57/563098357.db2.gz CCNNANWAOVGRMQ-XLPSYMGOSA-N -1 1 442.508 4.646 1 10 IJCFMM O=C(CCCc1ccc(C(F)(F)F)cn1)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1 ZINC000058583061 563145252 /nfs/dbraw/zinc/14/52/52/563145252.db2.gz ZOIDKKANKXRVIC-UHFFFAOYSA-N -1 1 449.256 4.726 1 10 IJCFMM CCCCCCOc1c([O-])c2c(=O)c(OC)c(OC)cc-2oc1-c1ccc(O)c(O)c1 ZINC000013822681 563010260 /nfs/dbraw/zinc/01/02/60/563010260.db2.gz LCCJDNOVKBUOHX-UHFFFAOYSA-N -1 1 430.453 4.553 1 10 IJCFMM CCCCCCOc1c(=O)c2c([O-])c(OC)c(OC)cc2oc1-c1ccc(O)c(O)c1 ZINC000013822681 563010262 /nfs/dbraw/zinc/01/02/62/563010262.db2.gz LCCJDNOVKBUOHX-UHFFFAOYSA-N -1 1 430.453 4.553 1 10 IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCN(C(=S)NCCc1ccccc1Cl)C2 ZINC000029132673 563075868 /nfs/dbraw/zinc/07/58/68/563075868.db2.gz LHPHTHFYAVZASZ-UHFFFAOYSA-N -1 1 431.772 4.533 1 10 IJCFMM CC(C)=CCc1c(=O)c2c([O-])cc3c(c2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3 ZINC000003644941 562937310 /nfs/dbraw/zinc/93/73/10/562937310.db2.gz HDHRTQZSBFUBMJ-UHFFFAOYSA-N -1 1 436.460 4.975 1 10 endogenous,in-man IJCFMM CC(C)=CCc1c([O-])c2c(=O)cc3c(c-2oc1-c1cc(O)c(O)cc1O)C=CC(C)(C)O3 ZINC000003644941 562937311 /nfs/dbraw/zinc/93/73/11/562937311.db2.gz HDHRTQZSBFUBMJ-UHFFFAOYSA-N -1 1 436.460 4.975 1 10 endogenous,in-man IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2 ZINC000029123580 563074039 /nfs/dbraw/zinc/07/40/39/563074039.db2.gz ADPNBQKOFCZDEJ-UHFFFAOYSA-N -1 1 445.799 4.923 1 10 IJCFMM [O-]c1c(O)c(Cl)c2c(c1Cl)CCCN(C(=S)NCCc1ccc(Cl)cc1)C2 ZINC000029123580 563074040 /nfs/dbraw/zinc/07/40/40/563074040.db2.gz ADPNBQKOFCZDEJ-UHFFFAOYSA-N -1 1 445.799 4.923 1 10 IJCFMM Cc1nc(C(F)(F)F)ccc1/C=C/C(=O)N1CCc2c(Cl)c([O-])c(O)c(Cl)c2C1 ZINC000058590498 563145360 /nfs/dbraw/zinc/14/53/60/563145360.db2.gz XQBRQXPEIWSRLI-HWKANZROSA-N -1 1 447.240 4.725 1 10 IJCFMM