smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2oc3ccccc3c2C[NH+](C)C)C1 ZINC000161317041 206340558 /nfs/dbraw/zinc/34/05/58/206340558.db2.gz ACYHDDMRBSFLKL-PBHICJAKSA-N 2 1 343.471 2.953 10 70 EFIEMP CC(C)(C)OC(=O)NC[C@@H]1CCC[N@@H+]1CCC[NH+]1CCCCC1 ZINC000161382734 473230674 /nfs/dbraw/zinc/23/06/74/473230674.db2.gz WDZYAXUDQMOOFN-INIZCTEOSA-N 2 1 325.497 2.852 10 70 EFIEMP CC(C)(C)OC(=O)NC[C@@H]1CCC[N@H+]1CCC[NH+]1CCCCC1 ZINC000161382734 473230678 /nfs/dbraw/zinc/23/06/78/473230678.db2.gz WDZYAXUDQMOOFN-INIZCTEOSA-N 2 1 325.497 2.852 10 70 EFIEMP CN(CC[NH+]1CCC(Cc2[nH+]ccn2C)CC1)Cc1ccc(F)cc1 ZINC000159433655 473028398 /nfs/dbraw/zinc/02/83/98/473028398.db2.gz QZXQODHFRPQOKL-UHFFFAOYSA-N 2 1 344.478 2.946 10 70 EFIEMP Cc1cccc(N2CCC([NH2+]C3CCC4(CC3)OCCO4)CC2)[nH+]1 ZINC000161028937 473200621 /nfs/dbraw/zinc/20/06/21/473200621.db2.gz GIVOLFJNNYBNSI-UHFFFAOYSA-N 2 1 331.460 2.634 10 70 EFIEMP CCC[NH+]1CCC([NH2+]Cc2ccc(Cn3ccccc3=O)cc2)CC1 ZINC000161048347 473202123 /nfs/dbraw/zinc/20/21/23/473202123.db2.gz QWQGOMLLSJPHGP-UHFFFAOYSA-N 2 1 339.483 2.861 10 70 EFIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2cccc(C[NH+]3CCCC3)c2)[C@@H](C)C1 ZINC000161168590 473214490 /nfs/dbraw/zinc/21/44/90/473214490.db2.gz JFCVLGGPFUKMLK-LPHOPBHVSA-N 2 1 329.488 2.741 10 70 EFIEMP CCC[C@H](C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1)[NH+](C)C ZINC000161407302 473233861 /nfs/dbraw/zinc/23/38/61/473233861.db2.gz DEUVYYYWYVHOGE-GOSISDBHSA-N 2 1 335.467 2.590 10 70 EFIEMP CCC[C@H](C(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1)[NH+](C)C ZINC000161407302 473233866 /nfs/dbraw/zinc/23/38/66/473233866.db2.gz DEUVYYYWYVHOGE-GOSISDBHSA-N 2 1 335.467 2.590 10 70 EFIEMP CC[NH+]1CC[C@@H]([N@H+](C)CC2CCN(C(=O)C(C)(C)C)CC2)[C@H](C)C1 ZINC000160612320 473150773 /nfs/dbraw/zinc/15/07/73/473150773.db2.gz DTVOJEPOTMUKBX-SJLPKXTDSA-N 2 1 337.552 2.933 10 70 EFIEMP CC[NH+]1CC[C@@H]([N@@H+](C)CC2CCN(C(=O)C(C)(C)C)CC2)[C@H](C)C1 ZINC000160612320 473150778 /nfs/dbraw/zinc/15/07/78/473150778.db2.gz DTVOJEPOTMUKBX-SJLPKXTDSA-N 2 1 337.552 2.933 10 70 EFIEMP Cc1nccn1C[C@H]1CCC[N@H+]1CC1CCN(C(=O)C(C)(C)C)CC1 ZINC000160025686 473081737 /nfs/dbraw/zinc/08/17/37/473081737.db2.gz AUXRTWOXHKCKFS-GOSISDBHSA-N 2 1 346.519 2.941 10 70 EFIEMP Cc1occc1C(=O)NC1CC[NH+](CCC[NH+]2CCCCC2)CC1 ZINC000161322242 206342318 /nfs/dbraw/zinc/34/23/18/206342318.db2.gz JVIPEPYMQWNWTI-UHFFFAOYSA-N 2 1 333.476 2.658 10 70 EFIEMP c1ccn2c(c1)nnc2C1CC[NH+](CCC[NH+]2CCCCC2)CC1 ZINC000161356219 473229107 /nfs/dbraw/zinc/22/91/07/473229107.db2.gz LZYQAEKNMNMCPL-UHFFFAOYSA-N 2 1 327.476 2.785 10 70 EFIEMP Cc1[nH+]ccn1-c1ccc([C@H](C)[NH2+]CCCN2CCCC2=O)cc1 ZINC000159526490 225233400 /nfs/dbraw/zinc/23/34/00/225233400.db2.gz SCCRAPRIQGRENZ-HNNXBMFYSA-N 2 1 326.444 2.844 10 70 EFIEMP Cc1ccc(N2CCC([NH2+]C3CCC4(CC3)OCCO4)CC2)[nH+]c1 ZINC000161030353 473200628 /nfs/dbraw/zinc/20/06/28/473200628.db2.gz IOAKJGLOVWLNLK-UHFFFAOYSA-N 2 1 331.460 2.634 10 70 EFIEMP CC[N@H+]1CCCN(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)CC1 ZINC000159557679 529027746 /nfs/dbraw/zinc/02/77/46/529027746.db2.gz YJMQIJRGPIOCDU-UHFFFAOYSA-N 2 1 344.503 2.520 10 70 EFIEMP Cc1ccc(C(=O)CC[N@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)cc1 ZINC000159371474 225206145 /nfs/dbraw/zinc/20/61/45/225206145.db2.gz IZEVMNYJAQLLRZ-QGZVFWFLSA-N 2 1 332.488 2.592 10 70 EFIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)[C@@H]2CCC[NH+](Cc3ccccc3)C2)C1 ZINC000161283529 473223613 /nfs/dbraw/zinc/22/36/13/473223613.db2.gz ZJEOIDMIICPZII-RLLQIKCJSA-N 2 1 343.515 2.744 10 70 EFIEMP CC(C)[NH+]1C[C@@H](C)[C@@H](NC(=O)[C@@H]2CCC[N@H+](Cc3ccccc3)C2)C1 ZINC000161283529 473223620 /nfs/dbraw/zinc/22/36/20/473223620.db2.gz ZJEOIDMIICPZII-RLLQIKCJSA-N 2 1 343.515 2.744 10 70 EFIEMP CC(C)[NH+]1C[C@@H](C)[C@@H](NC(=O)[C@@H]2CCC[N@@H+](Cc3ccccc3)C2)C1 ZINC000161283529 473223625 /nfs/dbraw/zinc/22/36/25/473223625.db2.gz ZJEOIDMIICPZII-RLLQIKCJSA-N 2 1 343.515 2.744 10 70 EFIEMP Cc1nccn1C[C@@H]1CCC[N@H+]1CC1CCN(C(=O)C(C)(C)C)CC1 ZINC000160025556 473081214 /nfs/dbraw/zinc/08/12/14/473081214.db2.gz AUXRTWOXHKCKFS-SFHVURJKSA-N 2 1 346.519 2.941 10 70 EFIEMP Cc1[nH+]ccn1CCCC[NH+]1CCC(c2nnc3ccccn32)CC1 ZINC000159816963 473063359 /nfs/dbraw/zinc/06/33/59/473063359.db2.gz LNWJBEWDRPTCFA-UHFFFAOYSA-N 2 1 338.459 2.894 10 70 EFIEMP CC[N@H+]1CC[C@@H]([NH2+]Cc2ccc(Cn3ccccc3=O)cc2)[C@H](C)C1 ZINC000161057294 473202597 /nfs/dbraw/zinc/20/25/97/473202597.db2.gz BTFWKEXTQDJTDF-YLJYHZDGSA-N 2 1 339.483 2.717 10 70 EFIEMP CC[N@@H+](Cc1ccc(C(=O)N2CCN(C3CC3)CC2)cc1)C(C)C ZINC000161428340 473234844 /nfs/dbraw/zinc/23/48/44/473234844.db2.gz WYHGJHRROIRGQA-UHFFFAOYSA-N 2 1 329.488 2.837 10 70 EFIEMP CC[N@H+](Cc1ccc(C(=O)N2CC[NH+](C3CC3)CC2)cc1)C(C)C ZINC000161428340 473234849 /nfs/dbraw/zinc/23/48/49/473234849.db2.gz WYHGJHRROIRGQA-UHFFFAOYSA-N 2 1 329.488 2.837 10 70 EFIEMP CC[N@@H+](Cc1ccc(C(=O)N2CC[NH+](C3CC3)CC2)cc1)C(C)C ZINC000161428340 473234851 /nfs/dbraw/zinc/23/48/51/473234851.db2.gz WYHGJHRROIRGQA-UHFFFAOYSA-N 2 1 329.488 2.837 10 70 EFIEMP Cc1nccn1C[C@H]1CCC[N@@H+]1CCN(C)Cc1ccc(F)cc1 ZINC000160025344 473081249 /nfs/dbraw/zinc/08/12/49/473081249.db2.gz ZQQYXXNLPXEGRL-LJQANCHMSA-N 2 1 330.451 2.927 10 70 EFIEMP CC[NH+]1CCC(CCNC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)CC1 ZINC000159880947 473069256 /nfs/dbraw/zinc/06/92/56/473069256.db2.gz PTRVRVJCJSMYIX-GOSISDBHSA-N 2 1 338.540 2.528 10 70 EFIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC1CCC(C[NH+](C)C)CC1 ZINC000160925035 473191668 /nfs/dbraw/zinc/19/16/68/473191668.db2.gz YZBUTBRSOUFZOS-DAWZGUTISA-N 2 1 338.540 2.526 10 70 EFIEMP CC[N@H+]1CC[C@H]([NH2+]Cc2ccc(Cn3ccccc3=O)cc2)[C@H](C)C1 ZINC000161057166 473202758 /nfs/dbraw/zinc/20/27/58/473202758.db2.gz BTFWKEXTQDJTDF-XLIONFOSSA-N 2 1 339.483 2.717 10 70 EFIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2cccc(C[NH+]3CCCC3)c2)C1 ZINC000161168464 206332840 /nfs/dbraw/zinc/33/28/40/206332840.db2.gz JFCVLGGPFUKMLK-APWZRJJASA-N 2 1 329.488 2.741 10 70 EFIEMP CC(=O)NC1CCC([NH2+]C2CC[NH+](Cc3cccc(C)c3)CC2)CC1 ZINC000161297113 473225014 /nfs/dbraw/zinc/22/50/14/473225014.db2.gz KDBRFWIRSCDTDU-UHFFFAOYSA-N 2 1 343.515 2.996 10 70 EFIEMP Cc1ccc(C(=O)CC[N@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)cc1 ZINC000159371600 225205343 /nfs/dbraw/zinc/20/53/43/225205343.db2.gz IZEVMNYJAQLLRZ-KRWDZBQOSA-N 2 1 332.488 2.592 10 70 EFIEMP CCC[C@@H](C(=O)N1CCC[N@H+](Cc2ccc(F)cc2)CC1)[NH+](C)C ZINC000161407182 473233842 /nfs/dbraw/zinc/23/38/42/473233842.db2.gz DEUVYYYWYVHOGE-SFHVURJKSA-N 2 1 335.467 2.590 10 70 EFIEMP CCC[C@@H](C(=O)N1CCC[N@@H+](Cc2ccc(F)cc2)CC1)[NH+](C)C ZINC000161407182 473233849 /nfs/dbraw/zinc/23/38/49/473233849.db2.gz DEUVYYYWYVHOGE-SFHVURJKSA-N 2 1 335.467 2.590 10 70 EFIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2oc3ccccc3c2C[NH+](C)C)[C@@H](C)C1 ZINC000161317165 473225768 /nfs/dbraw/zinc/22/57/68/473225768.db2.gz ACYHDDMRBSFLKL-YOEHRIQHSA-N 2 1 343.471 2.953 10 70 EFIEMP O=C(C1CC[NH+](CCC[NH+]2CCCCC2)CC1)N1CCCCCC1 ZINC000160433403 473124691 /nfs/dbraw/zinc/12/46/91/473124691.db2.gz ORMHDHNKLSLRPW-UHFFFAOYSA-N 2 1 335.536 2.977 10 70 EFIEMP Cc1[nH+]ccn1-c1ccc([C@@H](C)[NH2+]CCCN2CCCC2=O)cc1 ZINC000159526370 225233816 /nfs/dbraw/zinc/23/38/16/225233816.db2.gz SCCRAPRIQGRENZ-OAHLLOKOSA-N 2 1 326.444 2.844 10 70 EFIEMP Cc1nccn1C[C@@H]1CCC[N@@H+]1CCN(C)Cc1ccc(F)cc1 ZINC000160025227 473081781 /nfs/dbraw/zinc/08/17/81/473081781.db2.gz ZQQYXXNLPXEGRL-IBGZPJMESA-N 2 1 330.451 2.927 10 70 EFIEMP CC[NH+]1CC[C@H]([N@H+](C)CC2CCN(C(=O)C(C)(C)C)CC2)[C@H](C)C1 ZINC000160612145 473150176 /nfs/dbraw/zinc/15/01/76/473150176.db2.gz DTVOJEPOTMUKBX-AEFFLSMTSA-N 2 1 337.552 2.933 10 70 EFIEMP CC[NH+]1CC[C@H]([N@@H+](C)CC2CCN(C(=O)C(C)(C)C)CC2)[C@H](C)C1 ZINC000160612145 473150184 /nfs/dbraw/zinc/15/01/84/473150184.db2.gz DTVOJEPOTMUKBX-AEFFLSMTSA-N 2 1 337.552 2.933 10 70 EFIEMP