smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N+](C)(CC)[C@@H](CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001855686 204021535 /nfs/dbraw/zinc/02/15/35/204021535.db2.gz OONIOLKUWOEUPD-VWLOTQADSA-N 1 0 374.548 5.540 10 5 FKBERO CC[N+](C)(CC)[C@H](CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 ZINC000001855690 204020906 /nfs/dbraw/zinc/02/09/06/204020906.db2.gz OONIOLKUWOEUPD-RUZDIDTESA-N 1 0 374.548 5.540 10 5 FKBERO CC(C)([C@@H]1O[C@H]2CCCC[C@H]2C2=C1CCCC2)[N+](C)(C)Cc1ccccc1 ZINC000004025538 204118212 /nfs/dbraw/zinc/11/82/12/204118212.db2.gz PKFOOTVFYJNRBG-OEMFJLHTSA-N 1 0 368.585 5.870 10 5 FKBERO CC(C)([C@@H]1O[C@H]2CCCC[C@@H]2C2=C1CCCC2)[N+](C)(C)Cc1ccccc1 ZINC000004025541 204118848 /nfs/dbraw/zinc/11/88/48/204118848.db2.gz PKFOOTVFYJNRBG-YFNKSVMNSA-N 1 0 368.585 5.870 10 5 FKBERO [NH2+]=c1cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000004365678 210527527 /nfs/dbraw/zinc/52/75/27/210527527.db2.gz FUUNETATXBTDDS-UHFFFAOYSA-N 1 0 362.436 5.353 10 5 FKBERO CC(C)(C)C1CCC([NH2+][C@H]2CCCc3c4cc([N+](=O)[O-])ccc4[nH]c32)CC1 ZINC000005032174 207074374 /nfs/dbraw/zinc/07/43/74/207074374.db2.gz QZFPAEZXGPFEDL-WSNMIEGMSA-N 1 0 369.509 5.648 10 5 FKBERO CCCCOc1ccc(OCCCCCCCCCC[N+](C)(C)C)cc1 ZINC000005188373 219659720 /nfs/dbraw/zinc/65/97/20/219659720.db2.gz GHTRSZCQQDCEET-UHFFFAOYSA-N 1 0 364.594 6.071 10 5 FKBERO C[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1[N+](=O)[O-] ZINC000005377813 207096652 /nfs/dbraw/zinc/09/66/52/207096652.db2.gz FRCQGMGZPNLPNE-UHFFFAOYSA-N 1 0 367.428 5.420 10 5 FKBERO CCCCN(CCCC)C(=O)OCC[N+](CC)(CC)Cc1ccccc1 ZINC000005513614 717100345 /nfs/dbraw/zinc/10/03/45/717100345.db2.gz GTZKFMIDYMXWLO-UHFFFAOYSA-N 1 0 363.566 5.082 10 5 FKBERO CCCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1 ZINC000005551429 717100447 /nfs/dbraw/zinc/10/04/47/717100447.db2.gz JOQZRWHPCNARDS-UHFFFAOYSA-N 1 0 366.610 5.573 10 5 FKBERO CCC[N+]1([C@@H](C)COc2ccccc2Cc2ccccc2)CCCCC1 ZINC000005561355 717099978 /nfs/dbraw/zinc/09/99/78/717099978.db2.gz ASVODJORHOXGRM-NRFANRHFSA-N 1 0 352.542 5.455 10 5 FKBERO CCC[N+]1([C@H](C)COc2ccccc2Cc2ccccc2)CCCCC1 ZINC000005561358 717099997 /nfs/dbraw/zinc/09/99/97/717099997.db2.gz ASVODJORHOXGRM-OAQYLSRUSA-N 1 0 352.542 5.455 10 5 FKBERO CCCC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1 ZINC000005647405 717100182 /nfs/dbraw/zinc/10/01/82/717100182.db2.gz VOJKFOQWDSETEM-UHFFFAOYSA-N 1 0 352.583 5.183 10 5 FKBERO CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CCCCC[N+](C)(C)C)cc1OC2(C)C ZINC000005767175 717102081 /nfs/dbraw/zinc/10/20/81/717102081.db2.gz PUWBJZRNIRXTTO-WOJBJXKFSA-O 1 0 372.573 5.422 10 5 FKBERO C[N+](C)(C)CCOC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34 ZINC000006068099 717103372 /nfs/dbraw/zinc/10/33/72/717103372.db2.gz LQLAIMLODKHAHC-UHFFFAOYSA-N 1 0 374.504 5.156 10 5 FKBERO CC(C)([C@@H]1O[C@@H]2CCCC[C@@H]2C2=C1CCCC2)[N+](C)(C)Cc1ccccc1 ZINC000012655335 717107006 /nfs/dbraw/zinc/10/70/06/717107006.db2.gz PKFOOTVFYJNRBG-GMKZXUHWSA-N 1 0 368.585 5.870 10 5 FKBERO C[N+](C)(Cc1ccc(Cl)cc1Cl)Cc1ccc(Cl)cc1Cl ZINC000033638826 717121385 /nfs/dbraw/zinc/12/13/85/717121385.db2.gz TXGQDBJLUBDZNO-UHFFFAOYSA-N 1 0 364.123 6.077 10 5 FKBERO CCCCCC[N+](CCCCCC)(CCCCCC)Cc1ccccc1 ZINC000034531256 717124778 /nfs/dbraw/zinc/12/47/78/717124778.db2.gz QXTVBPWGOIXKBU-UHFFFAOYSA-N 1 0 360.650 7.744 10 5 FKBERO C[N+](C)(Cc1csc(-c2ccc(C(F)(F)F)cc2)n1)C1CCCC1 ZINC000066345538 717133210 /nfs/dbraw/zinc/13/32/10/717133210.db2.gz MYOAJXYLDCCZSL-UHFFFAOYSA-N 1 0 355.449 5.348 10 5 FKBERO CCC[N+]1(CCCC[C@@](O)(c2ccccc2)C2(C)CCCC2)CCCCC1 ZINC000096194505 571334837 /nfs/dbraw/zinc/33/48/37/571334837.db2.gz CGEXJELKKOJEHO-RUZDIDTESA-N 1 0 372.617 6.036 10 5 FKBERO CCC[N+]1(CCCC[C@](O)(c2ccccc2)C2(C)CCCC2)CCCCC1 ZINC000096194506 571334815 /nfs/dbraw/zinc/33/48/15/571334815.db2.gz CGEXJELKKOJEHO-VWLOTQADSA-N 1 0 372.617 6.036 10 5 FKBERO C/C=C/C=C/CCCCCCC[N+](CCCC)(CCCC)CCCC ZINC000137962422 717151411 /nfs/dbraw/zinc/15/14/11/717151411.db2.gz UXCYWBAPMGNLRN-ZRKUIFQGSA-N 1 0 350.655 7.676 10 5 FKBERO CCCC[N+](CCCC)(CCCC)Cc1cc(=O)oc2cc(OC)ccc12 ZINC000138235472 717151819 /nfs/dbraw/zinc/15/18/19/717151819.db2.gz QEASYGDDSQYYBG-UHFFFAOYSA-N 1 0 374.545 5.519 10 5 FKBERO CCCC[N+](CCCC)(CCCC)Cc1cccc(OC(F)(F)F)c1 ZINC000167548744 717154972 /nfs/dbraw/zinc/15/49/72/717154972.db2.gz RWAJXLFNJNRYIU-UHFFFAOYSA-N 1 0 360.484 6.302 10 5 FKBERO Clc1ccccc1C[N+](c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000204849927 717159272 /nfs/dbraw/zinc/15/92/72/717159272.db2.gz QFEXQLFFAJVEID-UHFFFAOYSA-N 1 0 370.903 7.511 10 5 FKBERO C/C=C/C=C\CCCCCCC[N+](CCCC)(CCCC)CCCC ZINC000207159377 717160771 /nfs/dbraw/zinc/16/07/71/717160771.db2.gz UXCYWBAPMGNLRN-QQEDQKDSSA-N 1 0 350.655 7.676 10 5 FKBERO CC[N+](C)(CC)C(=O)N(C)c1ccc(Sc2ccc(Cl)cc2)cc1 ZINC000604934893 717185355 /nfs/dbraw/zinc/18/53/55/717185355.db2.gz NEHJSLOGEJCSDD-UHFFFAOYSA-N 1 0 363.934 5.534 10 5 FKBERO CC1(C)[C@H]2C[C@@H]1[C@H](CCOCC[N+]1(Cc3ccccc3)CCCCC1)CC2 ZINC000725406000 717188595 /nfs/dbraw/zinc/18/85/95/717188595.db2.gz OXVMMHWXNOYGQD-RBZQAINGSA-N 1 0 370.601 5.666 10 5 FKBERO CC1(C)[C@H]2C[C@@H]1[C@@H](CCOCC[N+]1(Cc3ccccc3)CCCCC1)CC2 ZINC000725406001 717188853 /nfs/dbraw/zinc/18/88/53/717188853.db2.gz OXVMMHWXNOYGQD-WXFUMESZSA-N 1 0 370.601 5.666 10 5 FKBERO