smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCC[N+](CCC)(CCC)CCC ZINC000001998781 169015808 /nfs/dbraw/zinc/01/58/08/169015808.db2.gz CIFCGXKXFRLSAF-UHFFFAOYSA-N 1 0 200.390 3.833 10 5 BHBERO CC(C)(C)P(CC[N+](C)(C)C)C(C)(C)C ZINC000002553984 717095620 /nfs/dbraw/zinc/09/56/20/717095620.db2.gz RVGFOICODSDIKW-UHFFFAOYSA-N 1 0 232.372 3.772 10 5 BHBERO C[N+](C)(C)[C@@H](CCc1ccco1)c1ccccc1 ZINC000003613017 717096471 /nfs/dbraw/zinc/09/64/71/717096471.db2.gz HWRLTJBDHTXJBD-INIZCTEOSA-N 1 0 244.358 3.660 10 5 BHBERO C[N+](C)(C)[C@H](CCc1ccco1)c1ccccc1 ZINC000003613020 717096044 /nfs/dbraw/zinc/09/60/44/717096044.db2.gz HWRLTJBDHTXJBD-MRXNPFEDSA-N 1 0 244.358 3.660 10 5 BHBERO CC[N+]1(C(C)C)CCC(c2ccccc2)CC1 ZINC000005337597 717099155 /nfs/dbraw/zinc/09/91/55/717099155.db2.gz GAMVCLMZBBFTCH-UHFFFAOYSA-N 1 0 232.391 3.809 10 5 BHBERO CCC[n+]1cc2ccccc2c2ccccc21 ZINC000005844258 187248687 /nfs/dbraw/zinc/24/86/87/187248687.db2.gz QFMRFNJXUTUROA-UHFFFAOYSA-N 1 0 222.311 3.691 10 5 BHBERO C[C@@H]([NH2+]C1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000020525900 259399132 /nfs/dbraw/zinc/39/91/32/259399132.db2.gz FEZPRJPLEKFPMF-LLVKDONJSA-N 1 0 248.326 3.578 10 5 BHBERO C[C@H]([NH2+]C1CCCCC1)c1ccccc1[N+](=O)[O-] ZINC000020525901 259399069 /nfs/dbraw/zinc/39/90/69/259399069.db2.gz FEZPRJPLEKFPMF-NSHDSACASA-N 1 0 248.326 3.578 10 5 BHBERO c1ccc2c(c1)nc1c3ccccc3ccn21 ZINC000032252751 345759782 /nfs/dbraw/zinc/75/97/82/345759782.db2.gz SYUVJSJBRJSPLV-UHFFFAOYSA-N 1 0 218.259 3.641 10 5 BHBERO C[N+](C)(Cc1ccccc1)C1CCCCC1 ZINC000033506008 717121057 /nfs/dbraw/zinc/12/10/57/717121057.db2.gz ZDFXPIIFMMPTKC-UHFFFAOYSA-N 1 0 218.364 3.596 10 5 BHBERO C[N+]1(C)CCC2(CC[C@@H]3CCCC[C@@H]3C2)CC1 ZINC000033882937 717122963 /nfs/dbraw/zinc/12/29/63/717122963.db2.gz GLXRILPATFUEEG-LSDHHAIUSA-N 1 0 236.423 3.833 10 5 BHBERO C[N+]1(C)CCC2(CC[C@H]3CCCC[C@@H]3C2)CC1 ZINC000033882938 717123069 /nfs/dbraw/zinc/12/30/69/717123069.db2.gz GLXRILPATFUEEG-HUUCEWRRSA-N 1 0 236.423 3.833 10 5 BHBERO C[N+]1(C)CCC2(CC[C@@H]3CCCC[C@H]3C2)CC1 ZINC000033882939 717122859 /nfs/dbraw/zinc/12/28/59/717122859.db2.gz GLXRILPATFUEEG-GJZGRUSLSA-N 1 0 236.423 3.833 10 5 BHBERO C[N+]1(C)CCC2(CC[C@H]3CCCC[C@H]3C2)CC1 ZINC000033882940 717122952 /nfs/dbraw/zinc/12/29/52/717122952.db2.gz GLXRILPATFUEEG-CABCVRRESA-N 1 0 236.423 3.833 10 5 BHBERO CC[C@H]([NH2+]C1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000036721066 171515256 /nfs/dbraw/zinc/51/52/56/171515256.db2.gz DUVUGWBIKKOELR-AWEZNQCLSA-N 1 0 248.326 3.578 10 5 BHBERO CC[C@@H]([NH2+]C1CCCC1)c1cccc([N+](=O)[O-])c1 ZINC000036721067 712481634 /nfs/dbraw/zinc/48/16/34/712481634.db2.gz DUVUGWBIKKOELR-CQSZACIVSA-N 1 0 248.326 3.578 10 5 BHBERO CC[N+]1([C@@H]2C[C@H](C)CC(C)(C)C2)CCCC1 ZINC000038846278 717126856 /nfs/dbraw/zinc/12/68/56/717126856.db2.gz ZVEXVSLBKGBTRI-UONOGXRCSA-N 1 0 224.412 3.832 10 5 BHBERO CC[N+]1([C@H]2C[C@H](C)CC(C)(C)C2)CCCC1 ZINC000038846279 717126698 /nfs/dbraw/zinc/12/66/98/717126698.db2.gz ZVEXVSLBKGBTRI-KBPBESRZSA-N 1 0 224.412 3.832 10 5 BHBERO CC[N+]1([C@@H]2C[C@@H](C)CC(C)(C)C2)CCCC1 ZINC000038846280 717126583 /nfs/dbraw/zinc/12/65/83/717126583.db2.gz ZVEXVSLBKGBTRI-ZIAGYGMSSA-N 1 0 224.412 3.832 10 5 BHBERO CC[N+]1([C@H]2C[C@@H](C)CC(C)(C)C2)CCCC1 ZINC000038846281 717126777 /nfs/dbraw/zinc/12/67/77/717126777.db2.gz ZVEXVSLBKGBTRI-KGLIPLIRSA-N 1 0 224.412 3.832 10 5 BHBERO C[N+](C)(C)Cc1ccccc1-c1ccccc1 ZINC000039627395 717127468 /nfs/dbraw/zinc/12/74/68/717127468.db2.gz RWWCEXZWTDCSEV-UHFFFAOYSA-N 1 0 226.343 3.560 10 5 BHBERO C[NH+]=c1c2ccccc2ccc2ccccc21 ZINC000040834473 368332641 /nfs/dbraw/zinc/33/26/41/368332641.db2.gz ZKVJPSMWHMTIEH-UHFFFAOYSA-N 1 0 219.287 3.524 10 5 BHBERO [NH3+]CCCc1c2ccccc2cc2ccccc21 ZINC000044279401 343497128 /nfs/dbraw/zinc/49/71/28/343497128.db2.gz GVHAGOANZFMSCM-UHFFFAOYSA-N 1 0 235.330 3.884 10 5 BHBERO Cc1ccc(C[N+](C)(C)C2CCCC2)cc1 ZINC000057939898 717130815 /nfs/dbraw/zinc/13/08/15/717130815.db2.gz LIUJUMXVPOTZRH-UHFFFAOYSA-N 1 0 218.364 3.514 10 5 BHBERO Cc1ccc(C)c(C[N+](C)(C)C2CCCC2)c1 ZINC000057939948 717131073 /nfs/dbraw/zinc/13/10/73/717131073.db2.gz LVXRLXFWIJXCOU-UHFFFAOYSA-N 1 0 232.391 3.822 10 5 BHBERO C[N+](C)(Cc1cccc(Cl)c1)C1CCCC1 ZINC000057939958 717131112 /nfs/dbraw/zinc/13/11/12/717131112.db2.gz XVOXRVJALALWPW-UHFFFAOYSA-N 1 0 238.782 3.859 10 5 BHBERO C[N+](C)(Cc1ccc(Cl)cc1)C1CCCC1 ZINC000057939974 717131090 /nfs/dbraw/zinc/13/10/90/717131090.db2.gz VAXLMQLKGQKPTK-UHFFFAOYSA-N 1 0 238.782 3.859 10 5 BHBERO C[N+](C)(Cc1ccccc1Cl)C1CCCC1 ZINC000057939985 717130949 /nfs/dbraw/zinc/13/09/49/717130949.db2.gz ISAFKDKEDOXGGA-UHFFFAOYSA-N 1 0 238.782 3.859 10 5 BHBERO Cc1ccc(C[N+](C)(C)c2ccccc2)cc1 ZINC000059033238 717130988 /nfs/dbraw/zinc/13/09/88/717130988.db2.gz ONRGBXGMVZEZLY-UHFFFAOYSA-N 1 0 226.343 3.762 10 5 BHBERO Cc1cccc(C[N+](C)(C)C2CCCC2)c1 ZINC000073369219 717134080 /nfs/dbraw/zinc/13/40/80/717134080.db2.gz YAPNBXYTWZIZKQ-UHFFFAOYSA-N 1 0 218.364 3.514 10 5 BHBERO C[C@@H]1CCC[C@H](C[N+](C)(C)C2CCCC2)C1 ZINC000092197723 717138230 /nfs/dbraw/zinc/13/82/30/717138230.db2.gz VLIMGMXGPDFJLW-KGLIPLIRSA-N 1 0 224.412 3.832 10 5 BHBERO C[C@H]1CCC[C@H](C[N+](C)(C)C2CCCC2)C1 ZINC000092197724 717138287 /nfs/dbraw/zinc/13/82/87/717138287.db2.gz VLIMGMXGPDFJLW-KBPBESRZSA-N 1 0 224.412 3.832 10 5 BHBERO C[C@@H]1CCC[C@@H](C[N+](C)(C)C2CCCC2)C1 ZINC000092197725 717138017 /nfs/dbraw/zinc/13/80/17/717138017.db2.gz VLIMGMXGPDFJLW-ZIAGYGMSSA-N 1 0 224.412 3.832 10 5 BHBERO C[C@H]1CCC[C@@H](C[N+](C)(C)C2CCCC2)C1 ZINC000092197726 717138123 /nfs/dbraw/zinc/13/81/23/717138123.db2.gz VLIMGMXGPDFJLW-UONOGXRCSA-N 1 0 224.412 3.832 10 5 BHBERO C=Cc1ccc(C[N+](CC)(CC)CC)cc1 ZINC000113792739 717149567 /nfs/dbraw/zinc/14/95/67/717149567.db2.gz LTWKNTCLMRBLDV-UHFFFAOYSA-N 1 0 218.364 3.706 10 5 BHBERO Cc1ccc([N+](C)(C)Cc2ccccc2)cc1 ZINC000114097981 717149800 /nfs/dbraw/zinc/14/98/00/717149800.db2.gz KECCVCSBUCJKBQ-UHFFFAOYSA-N 1 0 226.343 3.762 10 5 BHBERO Cc1cc(C)cc(C[N+](C)(C)C2CCCC2)c1 ZINC000128732237 717150507 /nfs/dbraw/zinc/15/05/07/717150507.db2.gz IJMHMRIRJAUBSQ-UHFFFAOYSA-N 1 0 232.391 3.822 10 5 BHBERO CC[N+](CC)(CC)C/C=C\c1ccccc1 ZINC000139745978 717151960 /nfs/dbraw/zinc/15/19/60/717151960.db2.gz CUCFQGMLJIYNIB-RAXLEYEMSA-N 1 0 218.364 3.576 10 5 BHBERO CC[N+](CC)(CC)C/C=C/c1ccccc1 ZINC000139746088 717152102 /nfs/dbraw/zinc/15/21/02/717152102.db2.gz CUCFQGMLJIYNIB-JLHYYAGUSA-N 1 0 218.364 3.576 10 5 BHBERO CCCC[N+](CC)(CC)Cc1ccccc1 ZINC000145005841 717152953 /nfs/dbraw/zinc/15/29/53/717152953.db2.gz LUOJTLNQTHDSDU-UHFFFAOYSA-N 1 0 220.380 3.843 10 5 BHBERO CCC[N+](CC)(CCC)Cc1ccccc1 ZINC000145517706 717152905 /nfs/dbraw/zinc/15/29/05/717152905.db2.gz GDWGZMITXYQTKA-UHFFFAOYSA-N 1 0 220.380 3.843 10 5 BHBERO Cc1cccc(C)c1C[N+](C)(C)C1CCCC1 ZINC000161292587 717154648 /nfs/dbraw/zinc/15/46/48/717154648.db2.gz ANYLQDIGQWTGQF-UHFFFAOYSA-N 1 0 232.391 3.822 10 5 BHBERO Cc1cc(C[N+](C)(C)C2CCCC2)c(C)s1 ZINC000194441071 717157528 /nfs/dbraw/zinc/15/75/28/717157528.db2.gz VMPDYDFNDUPGME-UHFFFAOYSA-N 1 0 238.420 3.884 10 5 BHBERO CCCCCC[N+](C)(CCO)CCCCCC ZINC000207556202 717160533 /nfs/dbraw/zinc/16/05/33/717160533.db2.gz WZEAXULEXSQKBI-UHFFFAOYSA-N 1 0 244.443 3.586 10 5 BHBERO CC(C)(C)[N+](C)(C(C)(C)C)C(C)(C)C ZINC000207569356 717160853 /nfs/dbraw/zinc/16/08/53/717160853.db2.gz XTWFUYKSHRWGMK-UHFFFAOYSA-N 1 0 200.390 3.829 10 5 BHBERO C1=[NH+]Cc2ccc3c(ccc4ccccc43)c21 ZINC000584619027 358285272 /nfs/dbraw/zinc/28/52/72/358285272.db2.gz BGAOUOHQXBJJGT-UHFFFAOYSA-N 1 0 217.271 3.926 10 5 BHBERO CC1(C)CCCC(C)(C)[N+]1(Cl)Cl ZINC000584652004 358307061 /nfs/dbraw/zinc/30/70/61/358307061.db2.gz GYNUUXDTJOCKED-UHFFFAOYSA-N 1 0 211.156 3.852 10 5 BHBERO CC[N@@+](C)(Cc1ccccc1)c1ccccc1 ZINC000585669802 717184743 /nfs/dbraw/zinc/18/47/43/717184743.db2.gz AXBBKZNRNQYSBK-KRWDZBQOSA-N 1 0 226.343 3.844 10 5 BHBERO CC[N@+](C)(Cc1ccccc1)c1ccccc1 ZINC000585669803 717184887 /nfs/dbraw/zinc/18/48/87/717184887.db2.gz AXBBKZNRNQYSBK-QGZVFWFLSA-N 1 0 226.343 3.844 10 5 BHBERO