smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(CNCc3cccc(O)c3)cc2F)CC1 ZINC000078604288 202396931 /nfs/dbraw/zinc/39/69/31/202396931.db2.gz BSZQIDLUKIHRPR-UHFFFAOYSA-N 0 3 343.446 2.963 40 10 EFCBHN [O-]c1ccccc1C[NH+]1CCC2(CC1)Nc1ccccc1C1=NCCN12 ZINC000072327120 203201107 /nfs/dbraw/zinc/20/11/07/203201107.db2.gz AXMZHWKIFQMURJ-UHFFFAOYSA-N 0 3 348.450 2.872 40 10 EFCBHN CN1CCN([C@@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486636 290054655 /nfs/dbraw/zinc/05/46/55/290054655.db2.gz BFFBQQGTYYGIFR-LJQANCHMSA-N 0 3 334.423 2.672 40 10 EFCBHN COc1ccc2c(c1O)CN(C)C[C@H]2Cc1cccc(O)c1OC ZINC000003848599 471455297 /nfs/dbraw/zinc/45/52/97/471455297.db2.gz FRTDCTHKRLVRLZ-CYBMUJFWSA-N 0 3 329.396 2.887 40 10 EFCBHN COc1ccc2nc3cc(Cl)ccc3c(NC[C@@H](O)CO)c2c1 ZINC000005119347 471486523 /nfs/dbraw/zinc/48/65/23/471486523.db2.gz ZTFCJHHWDCOOOK-LLVKDONJSA-N 0 3 332.787 2.815 40 10 EFCBHN COc1ccc(CC[N@H+](C)Cc2cc3c(cc2[O-])OCO3)cc1OC ZINC000008728425 471702394 /nfs/dbraw/zinc/70/23/94/471702394.db2.gz JERPYTRLNZLCCL-UHFFFAOYSA-N 0 3 345.395 2.813 40 10 EFCBHN COc1ccc(CC[N@@H+](C)Cc2cc3c(cc2[O-])OCO3)cc1OC ZINC000008728425 471702402 /nfs/dbraw/zinc/70/24/02/471702402.db2.gz JERPYTRLNZLCCL-UHFFFAOYSA-N 0 3 345.395 2.813 40 10 EFCBHN N=C1Nc2nc3ccccc3n2[C@H](c2c(O)ccc3ccccc32)N1 ZINC000022241445 472012258 /nfs/dbraw/zinc/01/22/58/472012258.db2.gz HKWVYIDUKDXEFK-QGZVFWFLSA-N 0 3 329.363 2.991 40 10 EFCBHN Cc1nc([C@@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285237 212010847 /nfs/dbraw/zinc/01/08/47/212010847.db2.gz VGSIMGXMMCTGGC-QGZVFWFLSA-N 0 3 338.455 2.668 40 10 EFCBHN Cc1nc([C@@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285237 212010851 /nfs/dbraw/zinc/01/08/51/212010851.db2.gz VGSIMGXMMCTGGC-QGZVFWFLSA-N 0 3 338.455 2.668 40 10 EFCBHN Cc1cc(C)n(C2CCN(Cc3ccc(N(C)CCO)cc3)CC2)n1 ZINC000019656852 212053359 /nfs/dbraw/zinc/05/33/59/212053359.db2.gz BVNUQRTWBNJMKI-UHFFFAOYSA-N 0 3 342.487 2.766 40 10 EFCBHN CC[C@H]([NH2+]Cc1cccnc1N1CCN(C)CC1)c1ccccc1[O-] ZINC000186135530 473597312 /nfs/dbraw/zinc/59/73/12/473597312.db2.gz CPADQLAYVVIMJV-SFHVURJKSA-N 0 3 340.471 2.780 40 10 EFCBHN N=C1Nc2nc3ccccc3n2[C@@H](c2c(O)ccc3ccccc32)N1 ZINC000022241447 283410156 /nfs/dbraw/zinc/41/01/56/283410156.db2.gz HKWVYIDUKDXEFK-KRWDZBQOSA-N 0 3 329.363 2.991 40 10 EFCBHN Cc1ccc(S(=O)(=O)C[C@H](C)[NH2+]Cc2cc(F)ccc2[O-])cc1 ZINC000154855678 201396132 /nfs/dbraw/zinc/39/61/32/201396132.db2.gz VUYDEPJXSPDYHJ-ZDUSSCGKSA-N 0 3 337.416 2.792 40 10 EFCBHN COc1cccc(C[C@@H]2CN(C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848603 274147039 /nfs/dbraw/zinc/14/70/39/274147039.db2.gz OUJWSXCGISMENG-CYBMUJFWSA-N 0 3 329.396 2.887 40 10 EFCBHN O[C@H]1CCCOC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000257325296 244531257 /nfs/dbraw/zinc/53/12/57/244531257.db2.gz WSIHCGVKIQIXMM-IBGZPJMESA-N 0 3 330.472 2.793 40 10 EFCBHN CC[C@@H]([NH2+]C1CCN(C(=O)c2cnccn2)CC1)c1ccccc1[O-] ZINC000156642071 472736149 /nfs/dbraw/zinc/73/61/49/472736149.db2.gz UCFNHDKTCYRLNG-MRXNPFEDSA-N 0 3 340.427 2.528 40 10 EFCBHN C[C@@H]1CCCN(c2ccc(CNC(=O)C3CCN(C)CC3)cc2)C1 ZINC000216924559 241223371 /nfs/dbraw/zinc/22/33/71/241223371.db2.gz FUMBULMBJHZKKZ-MRXNPFEDSA-N 0 3 329.488 2.881 40 10 EFCBHN O=C1CC[C@@H]([NH2+]Cc2ccccc2[O-])[C@H](c2cc(F)cc(F)c2)N1 ZINC000019349564 212020186 /nfs/dbraw/zinc/02/01/86/212020186.db2.gz UHXMHCXZVRQLFM-QAPCUYQASA-N 0 3 332.350 2.780 40 10 EFCBHN O=C(NCc1ccc(N2CCNCC2)c(F)c1)c1ccccc1Cl ZINC000195542856 474091463 /nfs/dbraw/zinc/09/14/63/474091463.db2.gz XIAODCMCZXXRQT-UHFFFAOYSA-N 0 3 347.821 2.819 40 10 EFCBHN CC[C@H]([NH2+]C1CCN(C(=O)c2cnccn2)CC1)c1ccccc1[O-] ZINC000156641948 472735356 /nfs/dbraw/zinc/73/53/56/472735356.db2.gz UCFNHDKTCYRLNG-INIZCTEOSA-N 0 3 340.427 2.528 40 10 EFCBHN C[C@H]1CCCN(c2ccc(CNC(=O)C3CCN(C)CC3)cc2)C1 ZINC000216924582 241223082 /nfs/dbraw/zinc/22/30/82/241223082.db2.gz FUMBULMBJHZKKZ-INIZCTEOSA-N 0 3 329.488 2.881 40 10 EFCBHN C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(O)c(CN(C)CCO)cc1OC2(C)C ZINC000257228311 474926671 /nfs/dbraw/zinc/92/66/71/474926671.db2.gz FTJJLAJNXOSQOS-DWQUBVKVSA-N 0 3 335.444 2.844 40 10 EFCBHN C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc([O-])c(C[N@H+](C)CCO)cc1OC2(C)C ZINC000257228311 474926676 /nfs/dbraw/zinc/92/66/76/474926676.db2.gz FTJJLAJNXOSQOS-DWQUBVKVSA-N 0 3 335.444 2.844 40 10 EFCBHN C[C@@H]1CC[C@@H]2[C@@H](O1)c1cc([O-])c(C[N@@H+](C)CCO)cc1OC2(C)C ZINC000257228311 474926684 /nfs/dbraw/zinc/92/66/84/474926684.db2.gz FTJJLAJNXOSQOS-DWQUBVKVSA-N 0 3 335.444 2.844 40 10 EFCBHN CC(=O)Nc1cccc(OCCNCc2ccc3c(c2)CCO3)c1 ZINC000078552572 217073632 /nfs/dbraw/zinc/07/36/32/217073632.db2.gz PRYHKKLGPSJFHY-UHFFFAOYSA-N 0 3 326.396 2.749 40 10 EFCBHN COc1ccc2c(c1O)CN(C)C[C@@H]2Cc1cccc(O)c1OC ZINC000003848601 471455346 /nfs/dbraw/zinc/45/53/46/471455346.db2.gz FRTDCTHKRLVRLZ-ZDUSSCGKSA-N 0 3 329.396 2.887 40 10 EFCBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2c[nH]cn2)cc1 ZINC000019584959 212046566 /nfs/dbraw/zinc/04/65/66/212046566.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 0 3 338.459 2.765 40 10 EFCBHN CN(C)c1ccc(CN(CCCn2ccnc2)Cc2cnc[nH]2)cc1 ZINC000019584959 212046567 /nfs/dbraw/zinc/04/65/67/212046567.db2.gz WLTSOJGIXORRHN-UHFFFAOYSA-N 0 3 338.459 2.765 40 10 EFCBHN CC(=O)Nc1ccc(O)c(CN2CCN(c3ccccc3)CC2)c1 ZINC000001562756 471393749 /nfs/dbraw/zinc/39/37/49/471393749.db2.gz QUKJEHJRISSJIB-UHFFFAOYSA-N 0 3 325.412 2.673 40 10 EFCBHN COc1cccc(C[C@H]2CN(C)Cc3c(O)c(OC)ccc32)c1O ZINC000003848604 471455406 /nfs/dbraw/zinc/45/54/06/471455406.db2.gz OUJWSXCGISMENG-ZDUSSCGKSA-N 0 3 329.396 2.887 40 10 EFCBHN O[C@@H]1CCCOC12CCN(Cc1ccc(N3CCCC3)cc1)CC2 ZINC000257325297 474955436 /nfs/dbraw/zinc/95/54/36/474955436.db2.gz WSIHCGVKIQIXMM-LJQANCHMSA-N 0 3 330.472 2.793 40 10 EFCBHN COc1cccc(C[NH2+][C@H]2CCCN(C(=O)c3ccccc3)C2)c1[O-] ZINC000078553548 202395841 /nfs/dbraw/zinc/39/58/41/202395841.db2.gz FQWCRRABGBYFKR-KRWDZBQOSA-N 0 3 340.423 2.795 40 10 EFCBHN COc1cccc(C[NH2+][C@@H]2CCCN(C(=O)c3ccccc3)C2)c1[O-] ZINC000078553544 202395968 /nfs/dbraw/zinc/39/59/68/202395968.db2.gz FQWCRRABGBYFKR-QGZVFWFLSA-N 0 3 340.423 2.795 40 10 EFCBHN Cc1ccc(S(=O)(=O)C[C@@H](C)[NH2+]Cc2cc(F)ccc2[O-])cc1 ZINC000154855563 201396584 /nfs/dbraw/zinc/39/65/84/201396584.db2.gz VUYDEPJXSPDYHJ-CYBMUJFWSA-N 0 3 337.416 2.792 40 10 EFCBHN CC(=O)N[C@@H]1C[C@H](c2ccc([O-])c(C[NH+](C)C)c2)O[C@@H]2CCC[C@H]21 ZINC000257200192 244118818 /nfs/dbraw/zinc/11/88/18/244118818.db2.gz ACIMDAPGMPUWEF-QFHJOOASSA-N 0 3 332.444 2.589 40 10 EFCBHN CN1CCN([C@H](c2ccccn2)c2ccc3cccnc3c2O)CC1 ZINC000021486638 290056254 /nfs/dbraw/zinc/05/62/54/290056254.db2.gz BFFBQQGTYYGIFR-IBGZPJMESA-N 0 3 334.423 2.672 40 10 EFCBHN C[C@@H](O)C[N@@H+](Cc1cc(OCc2ccccc2)ccc1[O-])C[C@H](C)O ZINC000001724243 471396085 /nfs/dbraw/zinc/39/60/85/471396085.db2.gz YKZYOZQXPNGPPM-IYBDPMFKSA-N 0 3 345.439 2.535 40 10 EFCBHN C[C@@H](O)C[N@H+](Cc1cc(OCc2ccccc2)ccc1[O-])C[C@H](C)O ZINC000001724243 471396088 /nfs/dbraw/zinc/39/60/88/471396088.db2.gz YKZYOZQXPNGPPM-IYBDPMFKSA-N 0 3 345.439 2.535 40 10 EFCBHN C[C@@H](O)C[NH+](Cc1cc(OCc2ccccc2)ccc1[O-])C[C@@H](C)O ZINC000001724244 471396853 /nfs/dbraw/zinc/39/68/53/471396853.db2.gz YKZYOZQXPNGPPM-HZPDHXFCSA-N 0 3 345.439 2.535 40 10 EFCBHN CC[C@@H]([NH2+]Cc1cccnc1N1CCN(C)CC1)c1ccccc1[O-] ZINC000186135547 473597428 /nfs/dbraw/zinc/59/74/28/473597428.db2.gz CPADQLAYVVIMJV-GOSISDBHSA-N 0 3 340.471 2.780 40 10 EFCBHN Cc1nc([C@H]2CC[N@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285238 212010273 /nfs/dbraw/zinc/01/02/73/212010273.db2.gz VGSIMGXMMCTGGC-KRWDZBQOSA-N 0 3 338.455 2.668 40 10 EFCBHN Cc1nc([C@H]2CC[N@@H+](Cc3ccc(N4CCCC4)cc3)C2)cc(=O)[n-]1 ZINC000019285238 212010276 /nfs/dbraw/zinc/01/02/76/212010276.db2.gz VGSIMGXMMCTGGC-KRWDZBQOSA-N 0 3 338.455 2.668 40 10 EFCBHN C[C@H](O)C[NH+](Cc1cc(OCc2ccccc2)ccc1[O-])C[C@H](C)O ZINC000001724245 471397115 /nfs/dbraw/zinc/39/71/15/471397115.db2.gz YKZYOZQXPNGPPM-HOTGVXAUSA-N 0 3 345.439 2.535 40 10 EFCBHN CC1(C)[C@H](Cc2cc(CCO)on2)C[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000067889762 215242437 /nfs/dbraw/zinc/24/24/37/215242437.db2.gz DPDTWMQYXFFDIR-KDOFPFPSSA-N 0 3 330.428 2.662 40 10 biogenic,in-vitro EFCBHN CC(C)CN1CC2(CCN(Cc3ccc(N(C)C)cc3)CC2)C1=O ZINC000096202826 473337418 /nfs/dbraw/zinc/33/74/18/473337418.db2.gz JPBBPZKUHAYIOG-UHFFFAOYSA-N 0 3 329.488 2.833 40 10 EFCBHN COc1ccc2nc3cc(Cl)ccc3c(NC[C@H](O)CO)c2c1 ZINC000006484896 471547119 /nfs/dbraw/zinc/54/71/19/471547119.db2.gz ZTFCJHHWDCOOOK-NSHDSACASA-N 0 3 332.787 2.815 40 10 EFCBHN CCCCNC(=O)C1CC[NH+](Cc2cccc(OCC)c2[O-])CC1 ZINC000179330375 473674752 /nfs/dbraw/zinc/67/47/52/473674752.db2.gz SFAZTLAZGUPVRV-UHFFFAOYSA-N 0 3 334.460 2.919 40 10 EFCBHN