smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(C(=O)[O-])cc1NCc1cc([N+](=O)[O-])ccc1[O-] ZINC000789903527 625578936 /nfs/dbraw/zinc/57/89/36/625578936.db2.gz ZMMLORDODRFCFV-UHFFFAOYSA-N -2 0 316.313 3.173 20 10 DGCDRL O=C([O-])CN(Cc1ccccc1)Cc1c([O-])ccc(Cl)c1F ZINC001602060229 1192957070 /nfs/dbraw/zinc/95/70/70/1192957070.db2.gz YTRIXWSBTVQXFH-UHFFFAOYSA-N -2 0 323.751 3.272 20 10 DGCDRL Oc1c(CNc2ccc(=S)[nH]n2)cc(Cl)c2cccnc12 ZINC001168521662 1088525759 /nfs/dbraw/zinc/52/57/59/1088525759.db2.gz FXRYSLWJZWJZLL-UHFFFAOYSA-N -2 0 318.789 3.285 20 10 DGCDRL O=C([O-])CCC1CC[NH+](Cc2c([O-])ccc(Cl)c2F)CC1 ZINC000854240718 620787304 /nfs/dbraw/zinc/78/73/04/620787304.db2.gz DRPGSLGERGPJDZ-UHFFFAOYSA-N -2 0 315.772 3.262 20 10 DGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cccs1 ZINC000170279004 659211344 /nfs/dbraw/zinc/21/13/44/659211344.db2.gz NQEOVMSVBXQVBN-UHFFFAOYSA-N -2 0 307.755 3.047 20 10 DGCDRL CN(Cc1c([O-])ccc(Cl)c1F)[C@@H](C(=O)[O-])c1ccccc1 ZINC001598505052 992491427 /nfs/dbraw/zinc/49/14/27/992491427.db2.gz FTXGPITVTGYOCQ-OAHLLOKOSA-N -2 0 323.751 3.442 20 10 DGCDRL O=C([O-])[C@H]1CCN(Cc2ccc(F)c(F)c2[O-])c2ccccc21 ZINC001594933695 954842087 /nfs/dbraw/zinc/84/20/87/954842087.db2.gz HLZZYVXDBZKVBZ-LBPRGKRZSA-N -2 0 319.307 3.249 20 10 DGCDRL O=S(=O)([N-]c1ccoc1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394372 1105655837 /nfs/dbraw/zinc/65/58/37/1105655837.db2.gz KRWVGJXTXDDWEQ-UHFFFAOYSA-N -2 0 308.142 3.093 20 10 DGCDRL O=C1NC(=S)S/C1=C\c1cc(Cl)c([O-])cc1Cl ZINC000759034624 621820276 /nfs/dbraw/zinc/82/02/76/621820276.db2.gz JEORNAIOAUBYFF-WAPJZHGLSA-N -2 0 306.195 3.188 20 10 DGCDRL CCOc1cc(C(=O)[O-])ccc1NCc1ccc(F)c(F)c1[O-] ZINC001605665134 1193162527 /nfs/dbraw/zinc/16/25/27/1193162527.db2.gz BATKTDVTKYDZBO-UHFFFAOYSA-N -2 0 323.295 3.379 20 10 DGCDRL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)s1 ZINC000808113948 626794397 /nfs/dbraw/zinc/79/43/97/626794397.db2.gz NPLVZHRXCCYAIN-UHFFFAOYSA-N -2 0 321.782 3.355 20 10 DGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1ccoc1 ZINC000795344913 661142106 /nfs/dbraw/zinc/14/21/06/661142106.db2.gz KGZQKUZLAAZBJY-UHFFFAOYSA-N -2 0 308.142 3.093 20 10 DGCDRL Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])cc2F)cc1 ZINC000170264801 659211970 /nfs/dbraw/zinc/21/19/70/659211970.db2.gz NPIFJJMDURIVEW-UHFFFAOYSA-N -2 0 315.753 3.294 20 10 DGCDRL O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1ccccc1O ZINC000807837617 626771015 /nfs/dbraw/zinc/77/10/15/626771015.db2.gz XXKYWRPDHLGCMT-UHFFFAOYSA-N -2 0 312.152 3.335 20 10 DGCDRL O=C([O-])c1ccc2c(c1)CN(Cc1cccc(Cl)c1[O-])C2 ZINC001602421357 1192978782 /nfs/dbraw/zinc/97/87/82/1192978782.db2.gz BJBHNLUZSGSVAX-UHFFFAOYSA-N -2 0 303.745 3.260 20 10 DGCDRL O=C([O-])c1ccc(Cl)c(C[NH2+]Cc2c([O-])cccc2F)c1 ZINC001602361353 1192974736 /nfs/dbraw/zinc/97/47/36/1192974736.db2.gz RUWJNEHQLQDJEE-UHFFFAOYSA-N -2 0 309.724 3.173 20 10 DGCDRL O=C([O-])c1c[nH]c2cc(NCc3cc(F)c(F)cc3O)ccc21 ZINC001608832368 1193306322 /nfs/dbraw/zinc/30/63/22/1193306322.db2.gz MYUAMRQSANOCBF-UHFFFAOYSA-N -2 0 318.279 3.462 20 10 DGCDRL Cc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c(O)c1O ZINC001607734211 1193251334 /nfs/dbraw/zinc/25/13/34/1193251334.db2.gz QOFURDCDYCPNFG-UHFFFAOYSA-N -2 0 321.716 3.010 20 10 DGCDRL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(Cl)c2)o1 ZINC000758164475 621762570 /nfs/dbraw/zinc/76/25/70/621762570.db2.gz YECQVODXHRPMLJ-UHFFFAOYSA-N -2 0 322.169 3.401 20 10 DGCDRL O=S(=O)(Nc1cc(F)c(O)cc1F)c1cccc(Cl)c1 ZINC001256795328 1106484758 /nfs/dbraw/zinc/48/47/58/1106484758.db2.gz CUCVWEARRAEDGT-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1ccco1 ZINC000783531412 624362863 /nfs/dbraw/zinc/36/28/63/624362863.db2.gz FNLQRFBICNKPIY-UHFFFAOYSA-N -2 0 308.142 3.093 20 10 DGCDRL O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1cc(F)ccc1F ZINC000070333909 660052610 /nfs/dbraw/zinc/05/26/10/660052610.db2.gz XDIPFDJHYACGGJ-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(F)c(F)c1 ZINC000070333907 660052709 /nfs/dbraw/zinc/05/27/09/660052709.db2.gz WKKGBFHYIQQJEH-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL O=C([O-])c1ccc2c(c1)CCN2Cc1ccc(Cl)cc1O ZINC001602419218 1192977901 /nfs/dbraw/zinc/97/79/01/1192977901.db2.gz TXABZZDJRPXHPF-UHFFFAOYSA-N -2 0 303.745 3.307 20 10 DGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1ccccc1F ZINC000808115856 626794002 /nfs/dbraw/zinc/79/40/02/626794002.db2.gz VQGBMSJNDCCQNZ-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL O=S(=O)(Nc1cc(Cl)c([O-])cc1F)c1ccc(F)cc1 ZINC000170265720 659212111 /nfs/dbraw/zinc/21/21/11/659212111.db2.gz DCORIJXJUIPYRH-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL C[C@@H](C(=O)[O-])c1cccc(NCc2ccc(F)c(F)c2[O-])c1 ZINC001603222130 1193011664 /nfs/dbraw/zinc/01/16/64/1193011664.db2.gz XVQINTSGZBMHER-SECBINFHSA-N -2 0 307.296 3.471 20 10 DGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1Cl)c1ccco1 ZINC001186856873 1084722021 /nfs/dbraw/zinc/72/20/21/1084722021.db2.gz BMVNFRIYBNOKFB-UHFFFAOYSA-N -2 0 308.142 3.093 20 10 DGCDRL O=S(=O)(CC(F)(F)F)[N-]c1cc(Cl)c([O-])cc1Cl ZINC001253188888 1105900156 /nfs/dbraw/zinc/90/01/56/1105900156.db2.gz MCLLBISBEGIRKD-UHFFFAOYSA-N -2 0 324.107 3.003 20 10 DGCDRL Cc1ccsc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808115427 626794253 /nfs/dbraw/zinc/79/42/53/626794253.db2.gz CMHSSVYIORBZAF-UHFFFAOYSA-N -2 0 321.782 3.355 20 10 DGCDRL C[C@H](C(=O)[O-])c1cccc(NCc2ccc(F)c(F)c2[O-])c1 ZINC001603222241 1193011738 /nfs/dbraw/zinc/01/17/38/1193011738.db2.gz XVQINTSGZBMHER-VIFPVBQESA-N -2 0 307.296 3.471 20 10 DGCDRL Cc1coc(CN(CC(=O)[O-])Cc2cc(Cl)ccc2O)c1 ZINC001607922124 1193268554 /nfs/dbraw/zinc/26/85/54/1193268554.db2.gz UMJZLVMOQKBNJX-UHFFFAOYSA-N -2 0 309.749 3.034 20 10 DGCDRL O=C(NCc1cccc(Cl)c1O)c1ccc(Cl)cc1O ZINC001180409884 1099411575 /nfs/dbraw/zinc/41/15/75/1099411575.db2.gz HPIIXUBYEDZSKM-UHFFFAOYSA-N -2 0 312.152 3.335 20 10 DGCDRL O=C([O-])CCc1cccc(NCc2ccc(F)c(F)c2[O-])c1 ZINC001602044008 1192956336 /nfs/dbraw/zinc/95/63/36/1192956336.db2.gz DTENTOQJPYGODJ-UHFFFAOYSA-N -2 0 307.296 3.300 20 10 DGCDRL O=C([O-])[C@@H]1CCN(Cc2ccc(F)c(F)c2[O-])c2ccccc21 ZINC001594933694 954840844 /nfs/dbraw/zinc/84/08/44/954840844.db2.gz HLZZYVXDBZKVBZ-GFCCVEGCSA-N -2 0 319.307 3.249 20 10 DGCDRL O=S(=O)([N-]c1ccco1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251394817 1105656160 /nfs/dbraw/zinc/65/61/60/1105656160.db2.gz VKZSXRHMNWXASO-UHFFFAOYSA-N -2 0 308.142 3.093 20 10 DGCDRL O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc2c(c1)CCC2 ZINC000070333944 660052718 /nfs/dbraw/zinc/05/27/18/660052718.db2.gz RDTZDWGYKCEWDB-UHFFFAOYSA-N -2 0 323.801 3.335 20 10 DGCDRL O=S(=O)(Nc1ccc(O)c(F)c1)c1ccc2occc2c1 ZINC001198861217 1102007925 /nfs/dbraw/zinc/00/79/25/1102007925.db2.gz HWWHQUGKWQRYIC-UHFFFAOYSA-N -2 0 307.302 3.078 20 10 DGCDRL O=C([O-])c1ccc2c(c1)CCN2Cc1c(O)ccc(Cl)c1F ZINC001602418152 1192978144 /nfs/dbraw/zinc/97/81/44/1192978144.db2.gz BEXBWDMXMLVYGP-UHFFFAOYSA-N -2 0 321.735 3.446 20 10 DGCDRL O=C(NCc1cccc(Cl)c1O)c1c(O)cccc1Cl ZINC001180409865 1099411813 /nfs/dbraw/zinc/41/18/13/1099411813.db2.gz HENKWZCJVULNEW-UHFFFAOYSA-N -2 0 312.152 3.335 20 10 DGCDRL O=S(=O)([N-]c1ccc(O)c(Cl)c1)c1ccc(F)cc1F ZINC000070333933 660052641 /nfs/dbraw/zinc/05/26/41/660052641.db2.gz XIJYDNRIDITSOK-UHFFFAOYSA-N -2 0 319.716 3.125 20 10 DGCDRL O=C([O-])c1cccc(NCc2cc(Cl)cc(Cl)c2[O-])n1 ZINC001602448678 971202686 /nfs/dbraw/zinc/20/26/86/971202686.db2.gz JMJTWKALUJMEFW-UHFFFAOYSA-N -2 0 313.140 3.404 20 10 DGCDRL CN(Cc1c([O-])ccc(Cl)c1F)[C@H](C(=O)[O-])c1ccccc1 ZINC001598505050 992491948 /nfs/dbraw/zinc/49/19/48/992491948.db2.gz FTXGPITVTGYOCQ-HNNXBMFYSA-N -2 0 323.751 3.442 20 10 DGCDRL Cc1cccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)c1C ZINC001260998140 1107337465 /nfs/dbraw/zinc/33/74/65/1107337465.db2.gz MCSKWBRIJSDCOK-UHFFFAOYSA-N -2 0 311.790 3.463 20 10 DGCDRL O=C([O-])c1cncc(NCc2cc(Cl)cc(Cl)c2[O-])c1 ZINC001610865970 1193414147 /nfs/dbraw/zinc/41/41/47/1193414147.db2.gz WZVVVATWVCSWGI-UHFFFAOYSA-N -2 0 313.140 3.404 20 10 DGCDRL O=C([O-])c1ccc2c(c1)CN(Cc1c([O-])ccc(Cl)c1F)C2 ZINC001602421410 1192978637 /nfs/dbraw/zinc/97/86/37/1192978637.db2.gz GDTCMIKIKHPJTM-UHFFFAOYSA-N -2 0 321.735 3.399 20 10 DGCDRL