smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(S(=O)(=O)[N-]CCCC(=O)[O-])sn1 ZINC000717752433 955146605 /nfs/dbraw/zinc/14/66/05/955146605.db2.gz VIPBNSWHUDMOEK-UHFFFAOYSA-N -2 1 280.327 0.295 10 0 CCAEML O=C([O-])CCCC(=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000720613382 955179948 /nfs/dbraw/zinc/17/99/48/955179948.db2.gz NOMOJFDBZHBJJD-MRVPVSSYSA-N -2 1 267.289 0.161 10 0 CCAEML O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000720625301 955180705 /nfs/dbraw/zinc/18/07/05/955180705.db2.gz VJMFCZAPIFOHRD-XHNCKOQMSA-N -2 1 279.300 0.017 10 0 CCAEML C[C@H](CC(=O)[O-])CC(=O)N1CC[C@@H](c2nn[n-]n2)C1 ZINC000720627345 978042670 /nfs/dbraw/zinc/04/26/70/978042670.db2.gz JEVKCOWNCJWRLF-JGVFFNPUSA-N -2 1 267.289 0.017 10 0 CCAEML O=C([O-])c1ccc(C(=O)N2CC[C@@H](c3nn[n-]n3)C2)s1 ZINC000720638107 978046172 /nfs/dbraw/zinc/04/61/72/978046172.db2.gz IGADTLLIAQGEOR-ZCFIWIBFSA-N -2 1 293.308 0.589 10 0 CCAEML COc1nscc1S(=O)(=O)[N-]C(C)(C)C(=O)[O-] ZINC000714361997 977668779 /nfs/dbraw/zinc/66/87/79/977668779.db2.gz HSCSQBSBYUEANU-UHFFFAOYSA-N -2 1 280.327 0.293 10 0 CCAEML COc1nscc1S(=O)(=O)[N-]C[C@H]1C[C@H]1C(=O)[O-] ZINC000715305991 977735863 /nfs/dbraw/zinc/73/58/63/977735863.db2.gz FPVNDUMBVMGMMV-PHDIDXHHSA-N -2 1 292.338 0.151 10 0 CCAEML Cc1cc(C(=O)N[C@H]2C[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000081338522 349258571 /nfs/dbraw/zinc/25/85/71/349258571.db2.gz MUOVJHGSIQVLFC-VDTYLAMSSA-N -2 1 274.280 0.470 10 0 CCAEML C[C@H](C[N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])CC(F)F ZINC000646057684 390587341 /nfs/dbraw/zinc/58/73/41/390587341.db2.gz JTGIPKIBHNPXHG-YFKPBYRVSA-N -2 1 297.283 0.678 10 0 CCAEML O=C([O-])[C@@H]1CC[C@H]1C(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000720625285 955180291 /nfs/dbraw/zinc/18/02/91/955180291.db2.gz VJMFCZAPIFOHRD-DJLDLDEBSA-N -2 1 279.300 0.017 10 0 CCAEML O=C([O-])C[C@@H](C(=O)[O-])[P@@](=O)([O-])[C@H]1CCCC[C@@H]1O ZINC000020160322 304073167 /nfs/dbraw/zinc/07/31/67/304073167.db2.gz OWSXQOKGZYKHJT-FXQIFTODSA-N -3 1 280.213 0.488 10 0 CCAEML C[C@H]1CN(C(=O)c2ncccc2[O-])C[C@]1(C)C(=O)[O-] ZINC000710206830 977493200 /nfs/dbraw/zinc/49/32/00/977493200.db2.gz YZOVMBXWVYWICO-SDBXPKJASA-N -2 1 264.281 0.970 10 0 CCAEML C[C@]([N-]S(=O)(=O)c1ccns1)(C(=O)[O-])C1CC1 ZINC000717769429 977916443 /nfs/dbraw/zinc/91/64/43/977916443.db2.gz HRSSHESESATMPM-SECBINFHSA-N -2 1 276.339 0.675 10 0 CCAEML Cc1cc(=O)[n-]c(SCCn2cc(C(=O)[O-])nn2)n1 ZINC000020596563 171265606 /nfs/dbraw/zinc/26/56/06/171265606.db2.gz LVHZQINTNNASRJ-UHFFFAOYSA-N -2 1 281.297 0.160 10 0 CCAEML O=C([O-])C[C@@H](C(=O)[O-])[P@@](=O)([O-])[C@H]1CCCC[C@H]1O ZINC000020160321 304073363 /nfs/dbraw/zinc/07/33/63/304073363.db2.gz OWSXQOKGZYKHJT-CSMHCCOUSA-N -3 1 280.213 0.488 10 0 CCAEML CC[C@@H](C[N-]S(=O)(=O)c1cc(OC)ns1)C(=O)[O-] ZINC000717760777 977915862 /nfs/dbraw/zinc/91/58/62/977915862.db2.gz ZEXAABXLWDHRHR-LURJTMIESA-N -2 1 294.354 0.541 10 0 CCAEML Cc1ccc(Cn2c(=O)[n-]nc2SCC(=O)[O-])o1 ZINC000061591671 524761116 /nfs/dbraw/zinc/76/11/16/524761116.db2.gz OJJUQLRINYDVAY-UHFFFAOYSA-N -2 1 269.282 0.698 10 0 CCAEML CC[C@](C)([N-]S(=O)(=O)c1csnc1OC)C(=O)[O-] ZINC000714367151 977669432 /nfs/dbraw/zinc/66/94/32/977669432.db2.gz ZTECFGDVKAOCLJ-VIFPVBQESA-N -2 1 294.354 0.683 10 0 CCAEML CC[C@@](C)([N-]S(=O)(=O)c1ccns1)C(=O)[O-] ZINC000717755720 977914800 /nfs/dbraw/zinc/91/48/00/977914800.db2.gz GRVFIDXTRVPHLA-MRVPVSSYSA-N -2 1 264.328 0.675 10 0 CCAEML C[C@H](CC(=O)[O-])CC(=O)N1CC[C@H](c2nn[n-]n2)C1 ZINC000720627357 978043035 /nfs/dbraw/zinc/04/30/35/978043035.db2.gz JEVKCOWNCJWRLF-YUMQZZPRSA-N -2 1 267.289 0.017 10 0 CCAEML Cc1cc(C(=O)N[C@H]2C[C@@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000081338520 349258851 /nfs/dbraw/zinc/25/88/51/349258851.db2.gz MUOVJHGSIQVLFC-FSPLSTOPSA-N -2 1 274.280 0.470 10 0 CCAEML CC[C@@H]([N-]S(=O)(=O)c1cc(OC)ns1)C(=O)[O-] ZINC000717752698 955146069 /nfs/dbraw/zinc/14/60/69/955146069.db2.gz YIIQLJPYOUNMHQ-RXMQYKEDSA-N -2 1 280.327 0.293 10 0 CCAEML O=C([O-])c1coc(C(=O)N2CC[C@H](c3nn[n-]n3)C2)c1 ZINC000720638540 978046410 /nfs/dbraw/zinc/04/64/10/978046410.db2.gz KTEUBNIGQBLTSY-LURJTMIESA-N -2 1 277.240 0.121 10 0 CCAEML CCN(C[C@H](C)C(=O)[O-])C(=O)N[C@@H](C)c1nn[n-]n1 ZINC000061226422 521241320 /nfs/dbraw/zinc/24/13/20/521241320.db2.gz KZAANPRGXHTMMF-BQBZGAKWSA-N -2 1 270.293 0.013 10 0 CCAEML CSc1nc(=O)[n-]c(C)c1C(=O)N[C@H]1C[C@H](C(=O)[O-])C1 ZINC000693047909 954725579 /nfs/dbraw/zinc/72/55/79/954725579.db2.gz BMFUVZOCJLDWTK-LJGSYFOKSA-N -2 1 297.336 0.806 10 0 CCAEML COc1nscc1S(=O)(=O)[N-]C[C@@H](C)C(=O)[O-] ZINC000714363030 955104746 /nfs/dbraw/zinc/10/47/46/955104746.db2.gz TWOVFQZZHGGIFO-RXMQYKEDSA-N -2 1 280.327 0.151 10 0 CCAEML O=C([O-])C(O)=CC(=O)C1=C([O-])c2ccccc2OC1 ZINC000039264332 348229250 /nfs/dbraw/zinc/22/92/50/348229250.db2.gz JWCMFXSYJUWCGF-QMMMGPOBSA-N -2 1 262.217 0.491 10 0 CCAEML Cc1cc(C(=O)N[C@@H]2C[C@@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000081338519 349258382 /nfs/dbraw/zinc/25/83/82/349258382.db2.gz MUOVJHGSIQVLFC-CAHLUQPWSA-N -2 1 274.280 0.470 10 0 CCAEML C[C@H](C(=O)[O-])[C@H](C)C(=O)N1CCC[C@H]1c1nn[n-]n1 ZINC000720641903 545873084 /nfs/dbraw/zinc/87/30/84/545873084.db2.gz BPAKWAUXLKVSKD-FXQIFTODSA-N -2 1 267.289 0.220 10 0 CCAEML COCc1nc(=O)c2c([O-])c3nc(C)n(C)c3c(O)c2[n-]1 ZINC000045817649 293328093 /nfs/dbraw/zinc/32/80/93/293328093.db2.gz LJPWBQYDCGGUNQ-UHFFFAOYSA-N -2 1 290.279 0.676 10 0 CCAEML O=C([O-])[C@@H]1CC[C@@H]1C(=O)N1CCC(c2nn[n-]n2)CC1 ZINC000720632574 955181168 /nfs/dbraw/zinc/18/11/68/955181168.db2.gz QPWWOKCRTMVVOK-DTWKUNHWSA-N -2 1 279.300 0.017 10 0 CCAEML CO[C@@H]1CN(C(=O)c2ncccc2[O-])[C@@](C)(C(=O)[O-])C1 ZINC000702748030 977120186 /nfs/dbraw/zinc/12/01/86/977120186.db2.gz XODMSVCUXMTXHN-ISVAXAHUSA-N -2 1 280.280 0.491 10 0 CCAEML O=C([O-])[C@@H]1OCC[C@@H]1NC(=O)c1ccc([O-])cc1F ZINC000702963332 977135456 /nfs/dbraw/zinc/13/54/56/977135456.db2.gz NTBJUAYWDPQHBW-VHSXEESVSA-N -2 1 269.228 0.503 10 0 CCAEML Cc1o[n-]c(=N)c1S(=O)(=O)[N-]C(=O)C1CC(C)C1 ZINC000408475958 389362079 /nfs/dbraw/zinc/36/20/79/389362079.db2.gz IOSIRAMFAIMLSW-UHFFFAOYSA-N -2 1 273.314 0.247 10 0 CCAEML Cn1nc(C(=O)[O-])cc1NC(=O)c1ccc(O)cc1[O-] ZINC000724769257 978241326 /nfs/dbraw/zinc/24/13/26/978241326.db2.gz PAXWIWMDTCBGSR-UHFFFAOYSA-N -2 1 277.236 0.782 10 0 CCAEML O=C([O-])CCc1c([O-])nc(C(F)(F)F)[n-]c1=O ZINC000026440963 304064196 /nfs/dbraw/zinc/06/41/96/304064196.db2.gz SYQGKIBTVKROEM-UHFFFAOYSA-N -3 1 252.148 0.512 10 0 CCAEML CC[C@@]1(C)C[C@H]1C(=O)[N-]S(=O)(=O)c1c(C)o[n-]c1=N ZINC000408475706 389362044 /nfs/dbraw/zinc/36/20/44/389362044.db2.gz GREBPEIJPJKVID-CPCISQLKSA-N -2 1 287.341 0.637 10 0 CCAEML O=C([O-])C1CCN(S(=O)(=O)[N-]c2cnoc2)CC1 ZINC000061685400 527565696 /nfs/dbraw/zinc/56/56/96/527565696.db2.gz LVOBQPJKDSCOKI-UHFFFAOYSA-N -2 1 275.286 0.128 10 0 CCAEML O=C([O-])[C@H](Cc1cncs1)NC(=O)c1ncccc1[O-] ZINC000719098027 977994578 /nfs/dbraw/zinc/99/45/78/977994578.db2.gz ULVBCPKKFPKSQN-QMMMGPOBSA-N -2 1 293.304 0.669 10 0 CCAEML O=C([O-])C[C@H](C[N-]S(=O)(=O)c1ccns1)C1CC1 ZINC000717706590 977909861 /nfs/dbraw/zinc/90/98/61/977909861.db2.gz PYRIBAAOROGHRN-MRVPVSSYSA-N -2 1 290.366 0.922 10 0 CCAEML C[C@@H](CC(=O)[O-])CC(=O)N1CCC(c2nn[n-]n2)CC1 ZINC000720658569 978053709 /nfs/dbraw/zinc/05/37/09/978053709.db2.gz DMEANXDWXIAUML-MRVPVSSYSA-N -2 1 281.316 0.407 10 0 CCAEML COc1cc(S(=O)(=O)[N-][C@H]2C[C@H](C(=O)[O-])C2)sn1 ZINC000717700730 955143771 /nfs/dbraw/zinc/14/37/71/955143771.db2.gz QLEYDDJYXWBQIU-IZLXSQMJSA-N -2 1 292.338 0.293 10 0 CCAEML O=C([O-])[C@@H]1C[C@@H]1CNC(=O)c1cc(F)ccc1[O-] ZINC000715308382 977737447 /nfs/dbraw/zinc/73/74/47/977737447.db2.gz KCJXKIZPVGCNDO-HTRCEHHLSA-N -2 1 253.229 0.982 10 0 CCAEML Cc1ccnc([N-]S(=O)(=O)CCCC(=O)[O-])c1 ZINC000020245703 171098663 /nfs/dbraw/zinc/09/86/63/171098663.db2.gz XHWNQAASJLDSDY-UHFFFAOYSA-N -2 1 258.299 0.418 10 0 CCAEML Cc1cc(C[N-]S(=O)(=O)c2cc(C(=O)[O-])co2)on1 ZINC000710697067 977520809 /nfs/dbraw/zinc/52/08/09/977520809.db2.gz PAIZCRAENQCGSQ-UHFFFAOYSA-N -2 1 286.265 0.753 10 0 CCAEML O=C([O-])[C@@H]1CC[C@H](S(=O)(=O)[N-]CC(F)F)C1 ZINC000712811317 977600926 /nfs/dbraw/zinc/60/09/26/977600926.db2.gz KWZSXBZOAZOYPN-RITPCOANSA-N -2 1 257.258 0.424 10 0 CCAEML CC[C@H](NC(=O)c1c(C)[n-]c(=O)nc1SC)C(=O)[O-] ZINC000035409471 172179919 /nfs/dbraw/zinc/17/99/19/172179919.db2.gz LFHFPLWUWNIIBD-LURJTMIESA-N -2 1 285.325 0.806 10 0 CCAEML COc1cc(S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C)sn1 ZINC000717758579 955147981 /nfs/dbraw/zinc/14/79/81/955147981.db2.gz TVKNLTUKHKEPQN-MRVPVSSYSA-N -2 1 294.354 0.539 10 0 CCAEML COc1nscc1S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C ZINC000714364699 977669496 /nfs/dbraw/zinc/66/94/96/977669496.db2.gz HMKUFCFZNDLTRJ-SSDOTTSWSA-N -2 1 294.354 0.539 10 0 CCAEML CC[C@H](C[N-]S(=O)(=O)c1cc(OC)ns1)C(=O)[O-] ZINC000717760780 977915468 /nfs/dbraw/zinc/91/54/68/977915468.db2.gz ZEXAABXLWDHRHR-ZCFIWIBFSA-N -2 1 294.354 0.541 10 0 CCAEML C[C@H](CC(=O)[O-])CC(=O)N1CCC(c2nn[n-]n2)CC1 ZINC000720658573 978053628 /nfs/dbraw/zinc/05/36/28/978053628.db2.gz DMEANXDWXIAUML-QMMMGPOBSA-N -2 1 281.316 0.407 10 0 CCAEML O=C([O-])CCCc1c([O-])nc(C(F)(F)F)[n-]c1=O ZINC000026440966 304051626 /nfs/dbraw/zinc/05/16/26/304051626.db2.gz YRIIMMNJBDTAGK-UHFFFAOYSA-N -3 1 266.175 0.902 10 0 CCAEML CCC(F)(F)C[N-]S(=O)(=O)N1CCC[C@H]1C(=O)[O-] ZINC000689184269 954640866 /nfs/dbraw/zinc/64/08/66/954640866.db2.gz LDDCUWMRJCTWQC-ZETCQYMHSA-N -2 1 286.300 0.415 10 0 CCAEML CC[C@H]([N-]S(=O)(=O)c1csnc1OC)C(=O)[O-] ZINC000714362189 955104331 /nfs/dbraw/zinc/10/43/31/955104331.db2.gz JFMWBSCUDDZAGZ-YFKPBYRVSA-N -2 1 280.327 0.293 10 0 CCAEML O=C([O-])c1coc(S(=O)(=O)[N-][C@@H](CO)CC(F)F)c1 ZINC000717784930 977919027 /nfs/dbraw/zinc/91/90/27/977919027.db2.gz HVOKQNPGJDQGKF-ZCFIWIBFSA-N -2 1 299.251 0.272 10 0 CCAEML CC[C@]1(C)C[C@H]1C(=O)[N-]S(=O)(=O)c1c(C)o[n-]c1=N ZINC000408475709 389361953 /nfs/dbraw/zinc/36/19/53/389361953.db2.gz GREBPEIJPJKVID-WRWORJQWSA-N -2 1 287.341 0.637 10 0 CCAEML Nc1ccc([N-]S(=O)(=O)C(F)F)c(C(=O)[O-])c1 ZINC000036288414 172583960 /nfs/dbraw/zinc/58/39/60/172583960.db2.gz FUQZUDSALUAZDP-UHFFFAOYSA-N -2 1 266.225 0.931 10 0 CCAEML COc1cc(S(=O)(=O)[N-][C@@H](C)CC(=O)[O-])sn1 ZINC000717752417 955146408 /nfs/dbraw/zinc/14/64/08/955146408.db2.gz UTIKSVVDAXDDLE-YFKPBYRVSA-N -2 1 280.327 0.293 10 0 CCAEML O=C([O-])[C@@H]1[C@H](C[N-]S(=O)(=O)c2ccns2)C1(F)F ZINC000717702487 977908827 /nfs/dbraw/zinc/90/88/27/977908827.db2.gz XAZCRVBUIFUTLP-NJGYIYPDSA-N -2 1 298.292 0.387 10 0 CCAEML O=C([O-])c1coc(C(=O)N2CC[C@@H](c3nn[n-]n3)C2)c1 ZINC000720638544 978046357 /nfs/dbraw/zinc/04/63/57/978046357.db2.gz KTEUBNIGQBLTSY-ZCFIWIBFSA-N -2 1 277.240 0.121 10 0 CCAEML O=C([O-])c1cnc(CNC(=O)c2cncc([O-])c2)s1 ZINC000720658905 978053419 /nfs/dbraw/zinc/05/34/19/978053419.db2.gz IVONTUJYMPDFRK-UHFFFAOYSA-N -2 1 279.277 0.872 10 0 CCAEML CCOC(=O)C1=C([O-])C(=O)N(c2ccc(C(=O)[O-])cc2)C1 ZINC000198746514 351922260 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