smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CCCC(=O)CCNCc1ccccc1 ZINC000685960496 538907793 /nfs/dbraw/zinc/90/77/93/538907793.db2.gz NERXXNVUWREPQN-UHFFFAOYSA-N 0 3 229.323 2.539 10 30 BFEEHN C=C(C)CN1C[C@H]2CCCCN2C[C@@H]1CC ZINC000162099138 538920809 /nfs/dbraw/zinc/92/08/09/538920809.db2.gz OMVACDWZVFAVPZ-UONOGXRCSA-N 0 3 222.376 2.511 10 30 BFEEHN C=C(C)[C@H](CO)N[C@@H](C)c1ccccc1C ZINC000390678458 539027054 /nfs/dbraw/zinc/02/70/54/539027054.db2.gz YPWCANQUULREIP-JSGCOSHPSA-N 0 3 219.328 2.583 10 30 BFEEHN C#C[C@H](N)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000406852595 342878913 /nfs/dbraw/zinc/87/89/13/342878913.db2.gz CEOZNGGXPZBQNW-LBPRGKRZSA-N 0 3 246.310 2.667 10 30 BFEEHN Cc1cc(C#N)ccc1CN[C@H](C)[C@H]1CCCO1 ZINC000165203675 342882661 /nfs/dbraw/zinc/88/26/61/342882661.db2.gz DCRNDHQOZCXIFD-IUODEOHRSA-N 0 3 244.338 2.524 10 30 BFEEHN C#CCNCc1ccc(OCCC)c(OCC)c1 ZINC000045945360 187232953 /nfs/dbraw/zinc/23/29/53/187232953.db2.gz YVLMASNBMAWCOL-UHFFFAOYSA-N 0 3 247.338 2.597 10 30 BFEEHN N#Cc1ccc(Oc2ccccc2CN)c(F)c1 ZINC000075881687 187241781 /nfs/dbraw/zinc/24/17/81/187241781.db2.gz JKLGJZMSQSLLLU-UHFFFAOYSA-N 0 3 242.253 2.948 10 30 BFEEHN C=C[C@@H]1CCCN1Cc1ccc([N+](=O)[O-])cc1 ZINC000146843213 343317014 /nfs/dbraw/zinc/31/70/14/343317014.db2.gz PISDUWFBUCLVFZ-GFCCVEGCSA-N 0 3 232.283 2.745 10 30 BFEEHN C=C(C)CN1CCC[C@H](n2ccnc2CC)C1 ZINC000105922537 136363947 /nfs/dbraw/zinc/36/39/47/136363947.db2.gz VPWSITYWNVPFSY-ZDUSSCGKSA-N 0 3 233.359 2.659 10 30 BFEEHN CC1CCC(CNCC2(C#N)CC2)CC1 ZINC000380273964 343716577 /nfs/dbraw/zinc/71/65/77/343716577.db2.gz XFRZSPGNFSSWJC-UHFFFAOYSA-N 0 3 206.333 2.706 10 30 BFEEHN C=C(Br)CN[C@@H]1C[C@@H](C)[C@@H]1C ZINC000306527608 343839473 /nfs/dbraw/zinc/83/94/73/343839473.db2.gz YBXRGUYTONDIFB-BWVDBABLSA-N 0 3 218.138 2.529 10 30 BFEEHN CC#CCOc1ccc2ccccc2c1CN ZINC000051662560 187357796 /nfs/dbraw/zinc/35/77/96/187357796.db2.gz AZVOOGZHNHCQQO-UHFFFAOYSA-N 0 3 225.291 2.701 10 30 BFEEHN N#C[C@@H]1CCC[C@H]1NC1CCCCCC1 ZINC000054824811 344456476 /nfs/dbraw/zinc/45/64/76/344456476.db2.gz PMZDYLWUTPHNOA-WCQYABFASA-N 0 3 206.333 2.991 10 30 BFEEHN N#C[C@H]1CCCC[C@@H]1NC1CCCCC1 ZINC000054822796 344457087 /nfs/dbraw/zinc/45/70/87/344457087.db2.gz QDNWJBMSFYRVHD-YPMHNXCESA-N 0 3 206.333 2.991 10 30 BFEEHN N#C[C@@H]1CCCC[C@@H]1NCC1CCCC1 ZINC000054824932 344457155 /nfs/dbraw/zinc/45/71/55/344457155.db2.gz IZNDDUDRMCRFCJ-STQMWFEESA-N 0 3 206.333 2.849 10 30 BFEEHN CC[C@H](C)[C@H](CN[C@@H]1CCCC[C@@H]1C#N)OC ZINC000381295492 344491914 /nfs/dbraw/zinc/49/19/14/344491914.db2.gz PEEZYUMCBPTAGZ-DGAVXFQQSA-N 0 3 238.375 2.719 10 30 BFEEHN NCC#Cc1cccc(OCc2ccccc2)c1 ZINC000037547985 344536601 /nfs/dbraw/zinc/53/66/01/344536601.db2.gz SARHAXOPJSVTAN-UHFFFAOYSA-N 0 3 237.302 2.576 10 30 BFEEHN C#CC[C@H](N)c1csc(Br)c1 ZINC000158353772 344612472 /nfs/dbraw/zinc/61/24/72/344612472.db2.gz YPODGJKVPLBFIG-ZETCQYMHSA-N 0 3 230.130 2.534 10 30 BFEEHN C=CCCC[C@@H](C)N1CCN2CCCC[C@@H]2C1 ZINC000091622043 345601410 /nfs/dbraw/zinc/60/14/10/345601410.db2.gz XWICOODBAKOHII-HUUCEWRRSA-N 0 3 236.403 2.901 10 30 BFEEHN C=CCCC[C@H](C)NC(=O)[C@H](CCC)N(C)C ZINC000182618087 345934746 /nfs/dbraw/zinc/93/47/46/345934746.db2.gz DJSKTTMEUZURLJ-STQMWFEESA-N 0 3 240.391 2.578 10 30 BFEEHN N#C[C@H]1CCCC[C@H]1NC1Cc2ccccc2C1 ZINC000236216912 346211487 /nfs/dbraw/zinc/21/14/87/346211487.db2.gz VLGZDJZCVPLJQR-GDBMZVCRSA-N 0 3 240.350 2.826 10 30 BFEEHN C[C@H](N)C#Cc1ccc(Cl)cc1Cl ZINC000167017981 346183467 /nfs/dbraw/zinc/18/34/67/346183467.db2.gz BSAVDPHFMWVMSV-ZETCQYMHSA-N 0 3 214.095 2.692 10 30 BFEEHN CCOC1CCC(N[C@@H]2CCC[C@H]2C#N)CC1 ZINC000597084106 348655472 /nfs/dbraw/zinc/65/54/72/348655472.db2.gz XECLBUZVDIWOOB-GFJIZPEISA-N 0 3 236.359 2.616 10 30 BFEEHN N#C[C@@H]1CCCC[C@H]1N[C@@H]1CCCC12CC2 ZINC000597197399 348673720 /nfs/dbraw/zinc/67/37/20/348673720.db2.gz XCQYVYVWZQOGKW-YNEHKIRRSA-N 0 3 218.344 2.991 10 30 BFEEHN C[C@@H]1CC[C@H](N[C@@H]2CCCC[C@H]2C#N)C1 ZINC000253291358 348711735 /nfs/dbraw/zinc/71/17/35/348711735.db2.gz QOMVHQZRZGPMRC-MROQNXINSA-N 0 3 206.333 2.847 10 30 BFEEHN N#CC(c1ccccc1)c1ncccc1[N+](=O)[O-] ZINC000034082546 350171297 /nfs/dbraw/zinc/17/12/97/350171297.db2.gz XITXIVLRHHJDDG-NSHDSACASA-N 0 3 239.234 2.645 10 30 BFEEHN CC1(C#N)CCN(C[C@@H]2Cc3ccccc32)CC1 ZINC000226318513 350418317 /nfs/dbraw/zinc/41/83/17/350418317.db2.gz ZFYWPBIVQZZZLG-AWEZNQCLSA-N 0 3 240.350 2.952 10 30 BFEEHN CCCCCCCCCCNC(=O)[C@@H](N)CC ZINC000106227233 168650569 /nfs/dbraw/zinc/65/05/69/168650569.db2.gz CYAHMCGXMLLGFJ-ZDUSSCGKSA-N 0 3 242.407 2.981 10 30 BFEEHN CC(C)N1CCO[C@@H](c2ccccc2C#N)CC1 ZINC000616666399 351226769 /nfs/dbraw/zinc/22/67/69/351226769.db2.gz RAIWIXQGBUKGFM-OAHLLOKOSA-N 0 3 244.338 2.730 10 30 BFEEHN C[C@H](N[C@@H]1CCCC[C@H]1C#N)[C@@H]1CCCCO1 ZINC000383078495 352363143 /nfs/dbraw/zinc/36/31/43/352363143.db2.gz IAZUAKQPPJIEFB-FQUUOJAGSA-N 0 3 236.359 2.616 10 30 BFEEHN C[C@H](N[C@H]1CCC[C@@H]1C#N)C1CCSCC1 ZINC000336758736 353167615 /nfs/dbraw/zinc/16/76/15/353167615.db2.gz ZQMKLDLUKDLVKR-UHTWSYAYSA-N 0 3 238.400 2.800 10 30 BFEEHN C#CCC[C@H](N)c1sccc1Br ZINC000127961849 353279192 /nfs/dbraw/zinc/27/91/92/353279192.db2.gz WUDHSCYQVLNHOA-QMMMGPOBSA-N 0 3 244.157 2.924 10 30 BFEEHN N#C[C@@H]1CCC[C@@H]1NCCC1CCCC1 ZINC000054825608 181060184 /nfs/dbraw/zinc/06/01/84/181060184.db2.gz QOQGAXWZFDDCPN-STQMWFEESA-N 0 3 206.333 2.849 10 30 BFEEHN N#Cc1ccc(F)c(CNCC2CCCC2)c1 ZINC000037258574 181112460 /nfs/dbraw/zinc/11/24/60/181112460.db2.gz SMTAEHAAOCXSLS-UHFFFAOYSA-N 0 3 232.302 2.977 10 30 BFEEHN CC(C)C1CC(N[C@@H]2CCC[C@@H]2C#N)C1 ZINC000232539101 363375718 /nfs/dbraw/zinc/37/57/18/363375718.db2.gz DWFXITIUISYCDL-IKWCTNDRSA-N 0 3 206.333 2.703 10 30 BFEEHN C[C@H]1CC(C)(C)CN1CC1(C#N)CCC1 ZINC000335193959 355026838 /nfs/dbraw/zinc/02/68/38/355026838.db2.gz XDTJDLLAIHYJRX-NSHDSACASA-N 0 3 206.333 2.801 10 30 BFEEHN C[C@]1(CN[C@@H]2CCC[C@@H]2C#N)CCCS1 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/nfs/dbraw/zinc/58/30/33/361583033.db2.gz UZAATIDTRGVUOS-MRVPVSSYSA-N 0 3 244.157 2.924 10 30 BFEEHN CC#CC[C@@H](N)c1ccc(Br)s1 ZINC000070597735 361583294 /nfs/dbraw/zinc/58/32/94/361583294.db2.gz XTIHYDXRVBGEAY-SSDOTTSWSA-N 0 3 244.157 2.924 10 30 BFEEHN CCC(C#N)C(=O)c1cccc(F)c1F ZINC000054207110 369060237 /nfs/dbraw/zinc/06/02/37/369060237.db2.gz NATYZBXXUWOURR-SSDOTTSWSA-N 0 3 209.195 2.697 10 30 BFEEHN CC1(C)C[C@H](N[C@H]2CCCC[C@H]2C#N)CCO1 ZINC000251128531 369675476 /nfs/dbraw/zinc/67/54/76/369675476.db2.gz GNZKVNNMNACHNA-XQQFMLRXSA-N 0 3 236.359 2.616 10 30 BFEEHN C=C(C)C[C@H](N)c1ccc(OC)cc1OC ZINC000130924023 370378655 /nfs/dbraw/zinc/37/86/55/370378655.db2.gz BPUCHCMIYHGWIP-LBPRGKRZSA-N 0 3 221.300 2.670 10 30 BFEEHN C=C(C)C[C@H](N)c1cc(OC)ccc1OC ZINC000130983265 370598437 /nfs/dbraw/zinc/59/84/37/370598437.db2.gz AWMJPQPXLALDDY-LBPRGKRZSA-N 0 3 221.300 2.670 10 30 BFEEHN C#CCNCc1cc(Br)c(C)s1 ZINC000227760994 371932981 /nfs/dbraw/zinc/93/29/81/371932981.db2.gz 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BFEEHN C[C@H](N[C@@H]1CCC[C@H]1C#N)[C@@H]1CC1(C)C ZINC000308988770 385334418 /nfs/dbraw/zinc/33/44/18/385334418.db2.gz KMPIAARGCUEXBC-FIQHERPVSA-N 0 3 206.333 2.703 10 30 BFEEHN N#C[C@@H]1CCC[C@@H]1NC[C@H]1CCC(F)(F)C1 ZINC000459487795 387951023 /nfs/dbraw/zinc/95/10/23/387951023.db2.gz WLHIIXCKQNWBOA-DCAQKATOSA-N 0 3 228.286 2.704 10 30 BFEEHN N#CC1(CN2CCC[C@@]3(CCCOC3)C2)CCC1 ZINC000336201067 134130339 /nfs/dbraw/zinc/13/03/39/134130339.db2.gz ORFIFJBHPPESJP-OAHLLOKOSA-N 0 3 248.370 2.573 10 30 BFEEHN Cc1ccc([C@@H](C)NCCCSCC#N)o1 ZINC000182563715 134345997 /nfs/dbraw/zinc/34/59/97/134345997.db2.gz IYOUGWIMBOAWJV-LLVKDONJSA-N 0 3 238.356 2.886 10 30 BFEEHN N#CCc1ccc(CN2C[C@H]3CCC[C@H]32)cc1 ZINC000335335405 136055578 /nfs/dbraw/zinc/05/55/78/136055578.db2.gz XLXQEIFJSZOLLJ-HUUCEWRRSA-N 0 3 226.323 2.737 10 30 BFEEHN CC[C@@](C)(N)C#Cc1sccc1Cl ZINC000307475016 398103171 /nfs/dbraw/zinc/10/31/71/398103171.db2.gz AWVLJFAJOQCONZ-SNVBAGLBSA-N 0 3 213.733 2.880 10 30 BFEEHN C#CCNCCOc1ccc(C(C)(C)C)cc1C ZINC000053587095 166186681 /nfs/dbraw/zinc/18/66/81/166186681.db2.gz PPEVYNUWEXLYAB-UHFFFAOYSA-N 0 3 245.366 2.894 10 30 BFEEHN C#CCNC[C@@H](C)Oc1ccc2ccccc2c1 ZINC000053567352 166186728 /nfs/dbraw/zinc/18/67/28/166186728.db2.gz BJNPFAQRBHJLAR-CYBMUJFWSA-N 0 3 239.318 2.830 10 30 BFEEHN C#CCNC[C@H](C)Oc1ccc(C(C)(C)C)cc1 ZINC000053566019 166188863 /nfs/dbraw/zinc/18/88/63/166188863.db2.gz SRGFIVKVQHYYCT-ZDUSSCGKSA-N 0 3 245.366 2.974 10 30 BFEEHN C#CCNC[C@H](C)Oc1ccc2ccccc2c1 ZINC000053567351 166188913 /nfs/dbraw/zinc/18/89/13/166188913.db2.gz BJNPFAQRBHJLAR-ZDUSSCGKSA-N 0 3 239.318 2.830 10 30 BFEEHN C=CCCOc1cc(CNC)nc2ccccc21 ZINC000103927532 166289278 /nfs/dbraw/zinc/28/92/78/166289278.db2.gz FPGAARNQYKJOMC-UHFFFAOYSA-N 0 3 242.322 2.909 10 30 BFEEHN C=CCN1CCC[C@@](C)(c2cccc(O)c2)C1 ZINC000003637915 166354873 /nfs/dbraw/zinc/35/48/73/166354873.db2.gz PDNXCHZQJQBVIV-OAHLLOKOSA-N 0 3 231.339 2.932 10 30 BFEEHN C=CCNCCC(=O)c1c(C)cc(C)cc1C ZINC000049822159 166398425 /nfs/dbraw/zinc/39/84/25/166398425.db2.gz GZTKXTHSSUYNIT-UHFFFAOYSA-N 0 3 231.339 2.960 10 30 BFEEHN C=C(Cl)CNC1CC(c2ccccn2)C1 ZINC000308879581 410785152 /nfs/dbraw/zinc/78/51/52/410785152.db2.gz PHLRCYFADKKFCC-UHFFFAOYSA-N 0 3 222.719 2.670 10 30 BFEEHN CC(C)Oc1ncccc1CNCCCCC#N ZINC000049578510 167314701 /nfs/dbraw/zinc/31/47/01/167314701.db2.gz JSKVMWGWPRYIJY-UHFFFAOYSA-N 0 3 247.342 2.652 10 30 BFEEHN CCC(C)(C)NCc1cc(C#N)ccc1F ZINC000020035999 168298685 /nfs/dbraw/zinc/29/86/85/168298685.db2.gz SFSMPVQYAGZXNJ-UHFFFAOYSA-N 0 3 220.291 2.976 10 30 BFEEHN C=CCC1(NCc2nnc(C)n2CC)CCCC1 ZINC000661849694 411901496 /nfs/dbraw/zinc/90/14/96/411901496.db2.gz ZBTLAXUEFZRNON-UHFFFAOYSA-N 0 3 248.374 2.585 10 30 BFEEHN CC[C@H](C)N(CCOC)[C@@H]1CCCC[C@@H]1C#N ZINC000042582719 171315894 /nfs/dbraw/zinc/31/58/94/171315894.db2.gz JMRORVVLUURGSN-BFHYXJOUSA-N 0 3 238.375 2.816 10 30 BFEEHN CN1CCC[C@](C#N)(c2ccccc2)CC1 ZINC000002046340 173062363 /nfs/dbraw/zinc/06/23/63/173062363.db2.gz 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