smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c([C@H](c2ccccc2Cl)[NH+]2CCCC2)ccc2cccnc21 ZINC000005813863 563551135 /nfs/dbraw/zinc/55/11/35/563551135.db2.gz AATWULBPEFPAGD-IBGZPJMESA-N 1 0 338.838 4.779 40 10 EJCBRO CC[NH+](CC)CCCNc1ccc(Nc2ccc(OC)cc2)cc1 ZINC000004366722 210180293 /nfs/dbraw/zinc/18/02/93/210180293.db2.gz QMSQHSPGLYJCSN-UHFFFAOYSA-N 1 0 327.472 4.583 40 10 EJCBRO NC(=[NH2+])c1ccc(N=NNc2cccc3c2Oc2ccccc2O3)cc1 ZINC000005497029 201653762 /nfs/dbraw/zinc/65/37/62/201653762.db2.gz VMMVOEAUELFVTK-UHFFFAOYSA-N 1 0 345.362 4.979 40 10 EJCBRO CN1c2ccccc2S/C1=C/C=C/c1sc2ccccc2[n+]1C ZINC000005159507 210403259 /nfs/dbraw/zinc/40/32/59/210403259.db2.gz WRYJHERQVXYYJI-UHFFFAOYSA-N 1 0 337.493 4.823 40 10 EJCBRO CC[C@@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001614161 563396820 /nfs/dbraw/zinc/39/68/20/563396820.db2.gz RTHRKIUDPBOMNO-VQTJNVASSA-N 1 0 327.468 4.847 40 10 EJCBRO Nc1ccc([N+](=O)[O-])cc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005390089 563530658 /nfs/dbraw/zinc/53/06/58/563530658.db2.gz NEMZBHJYPHYCNK-UHFFFAOYSA-N 1 0 330.347 4.622 40 10 EJCBRO Cc1ccc(C)n1-c1ccc([C@@H]2CCC[N@@H+]2Cc2ccccc2)cn1 ZINC000072216751 563985580 /nfs/dbraw/zinc/98/55/80/563985580.db2.gz NFLPKUXPNHBONZ-NRFANRHFSA-N 1 0 331.463 4.826 40 10 EJCBRO CCCCN1c2cc(OC)c(C[NH2+]C(C)C)cc2C(C)=CC1(C)C ZINC000223823280 564040919 /nfs/dbraw/zinc/04/09/19/564040919.db2.gz GLJAPSTVPDDHSJ-UHFFFAOYSA-N 1 0 330.516 4.995 40 10 EJCBRO Cc1cc(Cl)cc(C[NH+](C)Cc2cc(Cl)cc(C)c2O)c1O ZINC000001679481 563402346 /nfs/dbraw/zinc/40/23/46/563402346.db2.gz DBBYXNQYGOLGJV-UHFFFAOYSA-N 1 0 340.250 4.653 40 10 EJCBRO CCCCN1c2cc(OC)c(C[NH2+]CCC)cc2C(C)=CC1(C)C ZINC000223821290 564040912 /nfs/dbraw/zinc/04/09/12/564040912.db2.gz OKHPKRQRZGMUBG-UHFFFAOYSA-N 1 0 330.516 4.997 40 10 EJCBRO CC[N@H+](C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000584577187 564086132 /nfs/dbraw/zinc/08/61/32/564086132.db2.gz CICBOMVEPRQYQZ-UHFFFAOYSA-N 1 0 341.842 4.789 40 10 EJCBRO CN(/C=C/c1sc2ccc3ccccc3c2[n+]1C)c1ccccc1 ZINC000000352705 201463255 /nfs/dbraw/zinc/46/32/55/201463255.db2.gz RAXLABUVAQZMFP-UHFFFAOYSA-N 1 0 331.464 4.986 40 10 EJCBRO CSc1ccc2cc(/C=C/c3cccc[n+]3C)c(Cl)nc2c1 ZINC000005002335 210357034 /nfs/dbraw/zinc/35/70/34/210357034.db2.gz QZIPCBMXQFMXIC-UHFFFAOYSA-N 1 0 327.860 4.605 40 10 EJCBRO CCN1c2ccc(C)cc2S/C1=C\c1ccc2ccccc2[n+]1C ZINC000004954381 210338592 /nfs/dbraw/zinc/33/85/92/210338592.db2.gz LZZJZXJFSUZQDG-UHFFFAOYSA-N 1 0 333.480 4.903 40 10 EJCBRO CN(C)c1ccc(C(c2ccc(N(C)C)cc2)=C2C=CC(=[NH2+])C=C2)cc1 ZINC000005422997 560201815 /nfs/dbraw/zinc/20/18/15/560201815.db2.gz XYSSGYHHAUSTHC-UHFFFAOYSA-N 1 0 343.474 4.766 40 10 in-vitro EJCBRO CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001614159 563396435 /nfs/dbraw/zinc/39/64/35/563396435.db2.gz RTHRKIUDPBOMNO-PMACEKPBSA-N 1 0 327.468 4.847 40 10 EJCBRO Oc1cc2c(cc1O)[C@H](c1c3ccccc3cc3ccccc31)[NH2+]CC2 ZINC000004724961 563509167 /nfs/dbraw/zinc/50/91/67/563509167.db2.gz OHZABFMFUVICJD-HSZRJFAPSA-N 1 0 341.410 4.639 40 10 EJCBRO CN(C)c1ccc(/C=C2\CCCC[n+]3c4ccccc4sc32)cc1 ZINC000032654956 563914171 /nfs/dbraw/zinc/91/41/71/563914171.db2.gz YCXPOBKTFGZFPY-UHFFFAOYSA-N 1 0 335.496 4.979 40 10 EJCBRO Oc1cc2c(cc1O)[C@@H](c1c3ccccc3cc3ccccc31)[NH2+]CC2 ZINC000004724960 210261930 /nfs/dbraw/zinc/26/19/30/210261930.db2.gz OHZABFMFUVICJD-QHCPKHFHSA-N 1 0 341.410 4.639 40 10 EJCBRO CC[n+]1c(/C=C2\Sc3ccccc3N2C)ccc2cc(C)ccc21 ZINC000004798156 210280603 /nfs/dbraw/zinc/28/06/03/210280603.db2.gz PCMAWSSAFZFTOF-UHFFFAOYSA-N 1 0 333.480 4.996 40 10 EJCBRO CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)c(C[NH+](C)C)c1 ZINC000001614162 563396842 /nfs/dbraw/zinc/39/68/42/563396842.db2.gz RTHRKIUDPBOMNO-WOJBJXKFSA-N 1 0 327.468 4.847 40 10 EJCBRO Cc1ccc(C)n1-c1ncccc1[C@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000072216812 563985592 /nfs/dbraw/zinc/98/55/92/563985592.db2.gz CJNJDRIFWPDXMK-OAQYLSRUSA-N 1 0 331.463 4.826 40 10 EJCBRO CCOc1ccc2[nH+]c3cc(NCc4ccco4)ccc3c(N)c2c1 ZINC000004819533 210286478 /nfs/dbraw/zinc/28/64/78/210286478.db2.gz PGNWQNJXXLPZEL-UHFFFAOYSA-N 1 0 333.391 4.574 40 10 EJCBRO CC[C@@H](c1ccc(O)c(C[NH+](C)C)c1)[C@H](CC)c1ccc(O)cc1 ZINC000001614160 563396779 /nfs/dbraw/zinc/39/67/79/563396779.db2.gz RTHRKIUDPBOMNO-UXHICEINSA-N 1 0 327.468 4.847 40 10 EJCBRO Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(N)cc3)cc2)cc1 ZINC000368053644 258003555 /nfs/dbraw/zinc/00/35/55/258003555.db2.gz BADICAJWFOICOE-UHFFFAOYSA-N 1 0 333.375 4.704 40 10 EJCBRO C[n+]1ccccc1/C=C/c1cn(Cc2ccccc2F)c2ccccc12 ZINC000004933001 564005642 /nfs/dbraw/zinc/00/56/42/564005642.db2.gz MYBDDVBVLOEKGN-UHFFFAOYSA-N 1 0 343.425 4.824 40 10 EJCBRO Cc1ccc(/C=C2\Sc3scc(-c4ccccc4)[n+]3C2=O)cc1 ZINC000005854844 563552490 /nfs/dbraw/zinc/55/24/90/563552490.db2.gz LLDSFSVXWQFHFS-BOPFTXTBSA-N 1 0 336.461 4.798 40 10 EJCBRO NC(=[NH2+])c1ccc(NN=C2c3[nH]c4ccccc4c3C=CC2=O)cc1 ZINC000003954602 210095819 /nfs/dbraw/zinc/09/58/19/210095819.db2.gz NKCSZKQZGVWLRM-WCWDXBQESA-N 1 0 329.363 4.726 40 10 in-vitro EJCBRO NC(=[NH2+])c1ccc(NN=C2c3[nH]c4ccccc4c3C=CC2=O)cc1 ZINC000013099533 211520910 /nfs/dbraw/zinc/52/09/10/211520910.db2.gz NKCSZKQZGVWLRM-VHXPQNKSSA-N 1 0 329.363 4.726 40 10 in-vitro EJCBRO COc1ccc2c(c1)CCCN2CCCCCCC[NH+]1CCCCC1 ZINC000001577060 563393529 /nfs/dbraw/zinc/39/35/29/563393529.db2.gz PEKCNRKCJWMDBJ-UHFFFAOYSA-N 1 0 344.543 4.884 40 10 EJCBRO Cc1ccc(C)n1-c1ncccc1[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000072216811 563985570 /nfs/dbraw/zinc/98/55/70/563985570.db2.gz CJNJDRIFWPDXMK-NRFANRHFSA-N 1 0 331.463 4.826 40 10 EJCBRO Oc1ccc2ccccc2c1C[NH2+]Cc1c(O)ccc2ccccc21 ZINC000001681095 563402742 /nfs/dbraw/zinc/40/27/42/563402742.db2.gz PPIUVDVYBJTRBO-UHFFFAOYSA-N 1 0 329.399 4.694 40 10 EJCBRO Cc1ccc(/C=C2/Sc3scc(-c4ccccc4)[n+]3C2=O)cc1 ZINC000001637162 201514922 /nfs/dbraw/zinc/51/49/22/201514922.db2.gz LLDSFSVXWQFHFS-GZTJUZNOSA-N 1 0 336.461 4.798 40 10 EJCBRO Oc1c([C@@H](c2ccccc2Cl)[NH+]2CCCC2)ccc2cccnc21 ZINC000005813868 563551189 /nfs/dbraw/zinc/55/11/89/563551189.db2.gz AATWULBPEFPAGD-LJQANCHMSA-N 1 0 338.838 4.779 40 10 EJCBRO CC1(C)Oc2c(ccc(O)c2C[NH+]2CCCCC2)C2=C1CCCC2 ZINC000001704292 563405455 /nfs/dbraw/zinc/40/54/55/563405455.db2.gz JABLKKBLKWEMNH-UHFFFAOYSA-N 1 0 327.468 4.877 40 10 EJCBRO Cc1ccc(C)n1-c1ccc([C@H]2CCC[N@@H+]2Cc2ccccc2)cn1 ZINC000072216752 563985553 /nfs/dbraw/zinc/98/55/53/563985553.db2.gz NFLPKUXPNHBONZ-OAQYLSRUSA-N 1 0 331.463 4.826 40 10 EJCBRO