smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c([O-])c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12 ZINC000000032933 563964174 /nfs/dbraw/zinc/96/41/74/563964174.db2.gz VEMBTCCVVHCOMC-UHFFFAOYSA-N -1 3 348.329 5.097 40 0 EKABHM CC(C)(C)c1ccc(CSc2nnc(-c3ccc([O-])cc3)o2)cc1 ZINC000000411383 563997040 /nfs/dbraw/zinc/99/70/40/563997040.db2.gz KKHAALYHCPTGSV-UHFFFAOYSA-N -1 3 340.448 5.032 40 0 EKABHM CC(C)(C)c1ccc(CSc2nnc(-c3ccccc3[O-])o2)cc1 ZINC000000411884 563997063 /nfs/dbraw/zinc/99/70/63/563997063.db2.gz SKCKQCCCZIRJJU-UHFFFAOYSA-N -1 3 340.448 5.032 40 0 EKABHM [O-]c1ccc(C2(c3ccc(O)c(Cl)c3)C[C@@H]3CC[C@H]2C3)cc1Cl ZINC000001574078 563393518 /nfs/dbraw/zinc/39/35/18/563393518.db2.gz XFWTYSLRYZAOMG-NEPJUHHUSA-N -1 3 349.257 5.511 40 0 EKABHM [O-]c1ccc(C2(c3ccc(O)c(Cl)c3)C[C@H]3CC[C@@H]2C3)cc1Cl ZINC000001574079 563393600 /nfs/dbraw/zinc/39/36/00/563393600.db2.gz XFWTYSLRYZAOMG-NWDGAFQWSA-N -1 3 349.257 5.511 40 0 EKABHM COc1ccc(Nc2nc3c(s2)c(C)c([O-])c2ccccc32)cc1 ZINC000001586208 563394619 /nfs/dbraw/zinc/39/46/19/563394619.db2.gz SRCIGCVICVKNFT-UHFFFAOYSA-N -1 3 336.416 5.216 40 0 EKABHM O=C(CC(=C([O-])c1ccsc1)c1cccs1)c1cccs1 ZINC000001633442 563398162 /nfs/dbraw/zinc/39/81/62/563398162.db2.gz ONLGAPULPXHIOU-GFCCVEGCSA-N -1 3 332.471 5.111 40 0 EKABHM Cc1ccsc1C([O-])=C(CC(=O)c1cccs1)c1ccsc1 ZINC000001636195 563398172 /nfs/dbraw/zinc/39/81/72/563398172.db2.gz JZDDYZOENRNJRB-CYBMUJFWSA-N -1 3 346.498 5.419 40 0 EKABHM [O-]c1ccc(Cl)cc1-c1[nH]c(=S)nc(-c2ccccc2)c1Cl ZINC000001855316 563414489 /nfs/dbraw/zinc/41/44/89/563414489.db2.gz LDQJDMZIZVJLRV-UHFFFAOYSA-N -1 3 349.242 5.112 40 0 EKABHM Cc1ccc2oc(=O)c(-c3ccc([O-])cc3)c(-c3ccccc3)c2c1 ZINC000002573936 564151040 /nfs/dbraw/zinc/15/10/40/564151040.db2.gz GZXMPGGLWXSQHW-UHFFFAOYSA-N -1 3 328.367 5.141 40 0 EKABHM Cc1ccc2oc(=O)c(-c3ccccc3)c(-c3ccc([O-])cc3)c2c1 ZINC000002573937 564151027 /nfs/dbraw/zinc/15/10/27/564151027.db2.gz VKOGRHBUMBOACV-UHFFFAOYSA-N -1 3 328.367 5.141 40 0 EKABHM Cc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1[O-] ZINC000003094579 564155142 /nfs/dbraw/zinc/15/51/42/564155142.db2.gz NQHRPRULSPCOST-UHFFFAOYSA-N -1 3 338.410 5.492 40 0 EKABHM CCCCCCC12CCC(CCc3ccc([O-])c(F)c3)(CC1)CC2 ZINC000003108760 564155230 /nfs/dbraw/zinc/15/52/30/564155230.db2.gz DABWINOBPSSAOO-UHFFFAOYSA-N -1 3 332.503 6.775 40 0 EKABHM CCCCCCc1ccc2ccc(C(=O)CCCCC)c([O-])c2n1 ZINC000005393195 563530703 /nfs/dbraw/zinc/53/07/03/563530703.db2.gz LVLQTZXSOHXZLF-UHFFFAOYSA-N -1 3 327.468 5.826 40 0 EKABHM Nc1ccc(C2=Nc3ccccc3S[C@H](c3ccccc3[O-])C2)cc1 ZINC000005581682 563541105 /nfs/dbraw/zinc/54/11/05/563541105.db2.gz ARBIJFULXIRXDL-NRFANRHFSA-N -1 3 346.455 5.332 40 0 EKABHM Nc1ccc(C2=Nc3ccccc3S[C@@H](c3ccccc3[O-])C2)cc1 ZINC000005581733 563541009 /nfs/dbraw/zinc/54/10/09/563541009.db2.gz ARBIJFULXIRXDL-OAQYLSRUSA-N -1 3 346.455 5.332 40 0 EKABHM Cc1ccsc1C([O-])=C(CC(=O)c1cccs1)c1ccsc1 ZINC000006491653 563570004 /nfs/dbraw/zinc/57/00/04/563570004.db2.gz JZDDYZOENRNJRB-ZDUSSCGKSA-N -1 3 346.498 5.419 40 0 EKABHM O=C(CC(=C([O-])c1ccsc1)c1cccs1)c1cccs1 ZINC000006513143 563570750 /nfs/dbraw/zinc/57/07/50/563570750.db2.gz ONLGAPULPXHIOU-LBPRGKRZSA-N -1 3 332.471 5.111 40 0 EKABHM [O-]c1ccc(Cl)cc1C1=Nc2ccccc2N=C(C(F)(F)F)C1 ZINC000006896832 564033822 /nfs/dbraw/zinc/03/38/22/564033822.db2.gz CFEUYSSAVRZUBU-UHFFFAOYSA-N -1 3 338.716 5.205 40 0 EKABHM CC[C@@H](C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000014255797 563756003 /nfs/dbraw/zinc/75/60/03/563756003.db2.gz SBZBGUPAKXMMHC-OAHLLOKOSA-N -1 3 331.481 5.124 40 0 EKABHM CC[C@H](C)c1ccc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)cc1 ZINC000014255798 563756037 /nfs/dbraw/zinc/75/60/37/563756037.db2.gz SBZBGUPAKXMMHC-HNNXBMFYSA-N -1 3 331.481 5.124 40 0 EKABHM CC1=CCC2=C(C)C[C@H](OC(=O)c3ccc([O-])cc3)[C@H](C(C)C)C[C@H]12 ZINC000015264294 564060055 /nfs/dbraw/zinc/06/00/55/564060055.db2.gz CGKOFSIWAPIHCH-HBMCJLEFSA-N -1 3 340.463 5.266 40 0 EKABHM CC1=CCC2=C(C)C[C@H](OC(=O)c3ccc([O-])cc3)[C@@H](C(C)C)C[C@H]12 ZINC000015264297 564060076 /nfs/dbraw/zinc/06/00/76/564060076.db2.gz CGKOFSIWAPIHCH-NJYVYQBISA-N -1 3 340.463 5.266 40 0 EKABHM CC1=CCC2=C(C)C[C@H](OC(=O)c3ccc([O-])cc3)[C@H](C(C)C)C[C@@H]12 ZINC000015264299 564060058 /nfs/dbraw/zinc/06/00/58/564060058.db2.gz CGKOFSIWAPIHCH-ACRUOGEOSA-N -1 3 340.463 5.266 40 0 EKABHM CC1=CCC2=C(C)C[C@H](OC(=O)c3ccc([O-])cc3)[C@@H](C(C)C)C[C@@H]12 ZINC000015264301 564060060 /nfs/dbraw/zinc/06/00/60/564060060.db2.gz CGKOFSIWAPIHCH-HKBOAZHASA-N -1 3 340.463 5.266 40 0 EKABHM CCn1c(-c2ccc3ccccc3c2)cs/c1=N\c1ccc([O-])cc1 ZINC000016711412 563821425 /nfs/dbraw/zinc/82/14/25/563821425.db2.gz YVLSKUXDQDYHHB-DQRAZIAOSA-N -1 3 346.455 5.328 40 0 EKABHM CCCCCC(=O)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1 ZINC000020158361 212107176 /nfs/dbraw/zinc/10/71/76/212107176.db2.gz AIKGBVNZJNTUAZ-UHFFFAOYSA-N -1 3 340.448 5.188 40 0 EKABHM CCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3ccccc3s2)c1 ZINC000030827973 564079325 /nfs/dbraw/zinc/07/93/25/564079325.db2.gz APDNKSRFQKBRCZ-UHFFFAOYSA-N -1 3 340.448 5.106 40 0 EKABHM CCCCn1c([O-])c(C(=O)c2cccc3ccccc32)c2ccccc21 ZINC000064857687 564117947 /nfs/dbraw/zinc/11/79/47/564117947.db2.gz HLQUZHWENOKGOT-UHFFFAOYSA-N -1 3 343.426 5.531 40 0 in-vitro EKABHM CCCCn1cc(C(=O)c2cccc3ccccc32)c2c1cccc2[O-] ZINC000064858582 564134099 /nfs/dbraw/zinc/13/40/99/564134099.db2.gz DKIVMJXJKHHIRO-UHFFFAOYSA-N -1 3 343.426 5.531 40 0 in-vitro EKABHM [O-]c1ccc(CNc2ccc(Cl)cc2Cl)cc1Br ZINC000070138219 563920159 /nfs/dbraw/zinc/92/01/59/563920159.db2.gz ISHSFVRCIVQKLI-UHFFFAOYSA-N -1 3 347.039 5.074 40 0 EKABHM CCCCCC(=O)Nc1cc(C)c([O-])c(-c2nc3ccccc3o2)c1 ZINC000070462008 564063608 /nfs/dbraw/zinc/06/36/08/564063608.db2.gz HTNLXTOFHMFMIS-UHFFFAOYSA-N -1 3 338.407 5.028 40 0 EKABHM CCOc1cc(CNc2cc(Cl)ccc2C)cc(Cl)c1[O-] ZINC000076275225 202387088 /nfs/dbraw/zinc/38/70/88/202387088.db2.gz HTFQOENZSVWISW-UHFFFAOYSA-N -1 3 326.223 5.018 40 0 EKABHM CCOc1cc(CNc2ccc(C)c(Cl)c2)cc(Cl)c1[O-] ZINC000076275264 563921542 /nfs/dbraw/zinc/92/15/42/563921542.db2.gz CTLHLAFMHOLYGX-UHFFFAOYSA-N -1 3 326.223 5.018 40 0 EKABHM CCCCc1ccc2nc(C)cc(Nc3ccc(C(=O)[O-])cc3)c2c1 ZINC000078401748 217047647 /nfs/dbraw/zinc/04/76/47/217047647.db2.gz WWSRLYWOCGFOEO-UHFFFAOYSA-N -1 3 334.419 5.328 40 0 EKABHM CCCCc1ccc2nc(C)cc(Nc3cccc(C(=O)[O-])c3)c2c1 ZINC000078401750 563970516 /nfs/dbraw/zinc/97/05/16/563970516.db2.gz HPWUVRKXQDBEJB-UHFFFAOYSA-N -1 3 334.419 5.328 40 0 EKABHM CCCCc1ccc2nc(C)cc(Nc3ccccc3C(=O)[O-])c2c1 ZINC000078401752 217047552 /nfs/dbraw/zinc/04/75/52/217047552.db2.gz XNTFJAHMGTUPBX-UHFFFAOYSA-N -1 3 334.419 5.328 40 0 EKABHM O=Cc1cc(-c2cc(Cl)ccc2OCc2ccccc2)ccc1[O-] ZINC000096312909 564093438 /nfs/dbraw/zinc/09/34/38/564093438.db2.gz QMKLJYDTZIPSPY-UHFFFAOYSA-N -1 3 338.790 5.104 40 0 EKABHM O=Cc1cc(-c2ccc(OCc3ccccc3)c(Cl)c2)ccc1[O-] ZINC000096312926 564093412 /nfs/dbraw/zinc/09/34/12/564093412.db2.gz ASCYWLIVSBAQIX-UHFFFAOYSA-N -1 3 338.790 5.104 40 0 EKABHM CCOc1cc(CNc2ccc(Cl)cc2Cl)cc(Cl)c1[O-] ZINC000408604919 563497681 /nfs/dbraw/zinc/49/76/81/563497681.db2.gz FVHLABMLSPAXNW-UHFFFAOYSA-N -1 3 346.641 5.363 40 0 EKABHM Cc1sc2[n-]c(-c3ccc(-c4ccc(F)cc4)o3)nc(=O)c2c1C ZINC000408734187 563869872 /nfs/dbraw/zinc/86/98/72/563869872.db2.gz FMZBQQKABSUSDF-UHFFFAOYSA-N -1 3 340.379 5.080 40 0 EKABHM O=c1nc(-c2c(F)cccc2Cl)[n-]c2sc3c(c21)CCCCC3 ZINC000408992218 563931610 /nfs/dbraw/zinc/93/16/10/563931610.db2.gz SKMJKWAXIGPNFT-UHFFFAOYSA-N -1 3 348.830 5.125 40 0 EKABHM CCOc1cc(CNc2cccc(Cl)c2C)cc(Cl)c1[O-] ZINC000409121300 563953653 /nfs/dbraw/zinc/95/36/53/563953653.db2.gz XWCPDMFWYICMLE-UHFFFAOYSA-N -1 3 326.223 5.018 40 0 EKABHM O=c1cc(O)c(-c2cccc(-c3cccc(Cl)c3)c2)c(Cl)[n-]1 ZINC000585090218 564080793 /nfs/dbraw/zinc/08/07/93/564080793.db2.gz NPVPCIFFGOLAAS-UHFFFAOYSA-N -1 3 332.186 5.134 40 0 EKABHM O=c1cc(O)c(-c2cccc(-c3ccc(Cl)cc3)c2)c(Cl)[n-]1 ZINC000585090229 564080778 /nfs/dbraw/zinc/08/07/78/564080778.db2.gz PBEHBZVCHQIFFN-UHFFFAOYSA-N -1 3 332.186 5.134 40 0 EKABHM