smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CS(=O)(=O)[N-]c1cc(F)cc(S(N)(=O)=O)c1)c1ccccc1 ZINC000159785330 326942187 /nfs/dbraw/zinc/94/21/87/326942187.db2.gz VXXFLDOIKILHRU-LLVKDONJSA-N -1 1 372.443 2.019 20 70 FEIDMM C[C@@H](O)CCN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000159913291 545991348 /nfs/dbraw/zinc/99/13/48/545991348.db2.gz UWHDTAPORUFHGU-RDTXWAMCSA-N -1 1 370.449 2.379 20 70 FEIDMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N(C)[C@@H](C)CO)cc2)cc1 ZINC000160427386 546040140 /nfs/dbraw/zinc/04/01/40/546040140.db2.gz VSJGRBHXLMAAJD-AWEZNQCLSA-N -1 1 362.451 2.249 20 70 FEIDMM CC[C@@](C)(O)C[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000160333464 326961809 /nfs/dbraw/zinc/96/18/09/326961809.db2.gz VEBWGKOXKNNIRX-LLVKDONJSA-N -1 1 358.204 2.167 20 70 FEIDMM CCC[C@@H](C)c1cc([N-]S(=O)(=O)c2cc(C(=O)OC)n(C)c2)[nH]n1 ZINC000159867619 545987650 /nfs/dbraw/zinc/98/76/50/545987650.db2.gz QRDSQCPIPDUXHU-SNVBAGLBSA-N -1 1 354.432 2.239 20 70 FEIDMM CCNS(=O)(=O)c1ccc(CNC(=O)c2cc(Cl)ccc2[O-])cc1 ZINC000160486256 326967216 /nfs/dbraw/zinc/96/72/16/326967216.db2.gz BIAZKLXVWCMECG-UHFFFAOYSA-N -1 1 368.842 2.274 20 70 FEIDMM Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)N(C[C@@H]1CCOC1)C1CC1 ZINC000161122768 518192908 /nfs/dbraw/zinc/19/29/08/518192908.db2.gz OZOYOLXENNNKMX-AWEZNQCLSA-N -1 1 358.442 2.012 20 70 FEIDMM C[C@@H](O)CC[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000160776645 326976853 /nfs/dbraw/zinc/97/68/53/326976853.db2.gz UAPRLUQLHCYTPV-ZCFIWIBFSA-N -1 1 360.632 2.291 20 70 FEIDMM CCOc1ccccc1C(=O)NCC(=O)Nc1nc(-c2ccc(C)o2)n[nH]1 ZINC000160238743 546019731 /nfs/dbraw/zinc/01/97/31/546019731.db2.gz LQXKGNLDBIVUDH-UHFFFAOYSA-N -1 1 369.381 2.140 20 70 FEIDMM CCOC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000160610414 546057372 /nfs/dbraw/zinc/05/73/72/546057372.db2.gz RXBBPKWWTLUQHE-UHFFFAOYSA-N -1 1 374.615 2.083 20 70 FEIDMM COC(=O)[C@H](C)[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000159785589 545980899 /nfs/dbraw/zinc/98/08/99/545980899.db2.gz DDJYVAVTXYKUKH-YFKPBYRVSA-N -1 1 374.615 2.081 20 70 FEIDMM C[C@H](O)CCN(C)C(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000159913162 545991342 /nfs/dbraw/zinc/99/13/42/545991342.db2.gz UWHDTAPORUFHGU-KBXCAEBGSA-N -1 1 370.449 2.379 20 70 FEIDMM C[C@@H](CS(=O)(=O)[N-]c1cc(F)cc(S(N)(=O)=O)c1)c1ccccc1 ZINC000159785214 326942256 /nfs/dbraw/zinc/94/22/56/326942256.db2.gz VXXFLDOIKILHRU-NSHDSACASA-N -1 1 372.443 2.019 20 70 FEIDMM C[C@H](O)CCN(C)C(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000159912867 545991254 /nfs/dbraw/zinc/99/12/54/545991254.db2.gz UWHDTAPORUFHGU-KSSFIOAISA-N -1 1 370.449 2.379 20 70 FEIDMM C[C@@H](O)CCN(C)C(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000159913020 545991325 /nfs/dbraw/zinc/99/13/25/545991325.db2.gz UWHDTAPORUFHGU-KDOFPFPSSA-N -1 1 370.449 2.379 20 70 FEIDMM O=C(c1ccc(Br)cc1[O-])N1CCC(Cn2ccnn2)CC1 ZINC000159524761 545960717 /nfs/dbraw/zinc/96/07/17/545960717.db2.gz UOSYMOAQEZUQJV-UHFFFAOYSA-N -1 1 365.231 2.299 20 70 FEIDMM CCOc1ncccc1CNC(=O)CCc1c(C)nc2cc(=O)[n-]n2c1C ZINC000159654301 545970516 /nfs/dbraw/zinc/97/05/16/545970516.db2.gz ZRFLLVQVYXSMTN-UHFFFAOYSA-N -1 1 369.425 2.094 20 70 FEIDMM CCNS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)cc2[O-])cc1 ZINC000160484481 546045848 /nfs/dbraw/zinc/04/58/48/546045848.db2.gz LWSVBPXQEJTKQG-UHFFFAOYSA-N -1 1 368.842 2.274 20 70 FEIDMM CCS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2N(C)C)c1 ZINC000159679180 545972533 /nfs/dbraw/zinc/97/25/33/545972533.db2.gz WHFLOJLMUVYMKN-UHFFFAOYSA-N -1 1 368.480 2.347 20 70 FEIDMM C[C@H](C[N-]S(=O)(=O)c1cc(Cl)sc1Cl)CN1CCOCC1 ZINC000160367499 546034073 /nfs/dbraw/zinc/03/40/73/546034073.db2.gz YNOXAAJBFNRIEG-SECBINFHSA-N -1 1 373.327 2.302 20 70 FEIDMM O=C(NCc1ccc(OCC2CC2)nc1)c1nc2ccccc2c(=O)[n-]1 ZINC000160029136 326950799 /nfs/dbraw/zinc/95/07/99/326950799.db2.gz XFXAZZORTNYZIR-UHFFFAOYSA-N -1 1 350.378 2.037 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@H]2c2ccc(OC)cc2)co1 ZINC000160715531 546066184 /nfs/dbraw/zinc/06/61/84/546066184.db2.gz VUIDSJUBTNSAQI-HNNXBMFYSA-N -1 1 364.423 2.174 20 70 FEIDMM CS(=O)(=O)Cc1cc(F)ccc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000161049891 326986394 /nfs/dbraw/zinc/98/63/94/326986394.db2.gz RBGNSLQVUDIMTP-UHFFFAOYSA-N -1 1 361.391 2.310 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc3cc(OC)ccc3c2)co1 ZINC000161232598 517973829 /nfs/dbraw/zinc/97/38/29/517973829.db2.gz SBTXZBCOHGASNH-UHFFFAOYSA-N -1 1 374.418 2.280 20 70 FEIDMM Cc1ccc(-c2n[nH]c(NC(=O)CCc3nc(-c4ccncc4)no3)n2)o1 ZINC000160358746 546032923 /nfs/dbraw/zinc/03/29/23/546032923.db2.gz FNNZRFGUQRIDBI-UHFFFAOYSA-N -1 1 365.353 2.389 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N2CC=C(c3ccccc3F)CC2)co1 ZINC000159557264 326935114 /nfs/dbraw/zinc/93/51/14/326935114.db2.gz PVZVQWLEILDPJX-UHFFFAOYSA-N -1 1 364.398 2.256 20 70 FEIDMM CN(CCN1C(=O)c2ccccc2C1=O)C(=O)c1cc(Cl)ccc1[O-] ZINC000161440684 326999483 /nfs/dbraw/zinc/99/94/83/326999483.db2.gz PBKUHRZSYCYTII-UHFFFAOYSA-N -1 1 358.781 2.414 20 70 FEIDMM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2ccc(C(=O)NC)cc2)[nH]n1 ZINC000159884518 545988465 /nfs/dbraw/zinc/98/84/65/545988465.db2.gz FYPAXAILURYJJF-NSHDSACASA-N -1 1 350.444 2.474 20 70 FEIDMM COCCOC1CCN(C(=O)c2ccc(Br)c([O-])c2)CC1 ZINC000160585837 546054931 /nfs/dbraw/zinc/05/49/31/546054931.db2.gz BGLOLKPNGNNDQY-UHFFFAOYSA-N -1 1 358.232 2.422 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C)ccc2-n2cc(C)cn2)co1 ZINC000160746958 546068440 /nfs/dbraw/zinc/06/84/40/546068440.db2.gz SJGSRLWUDROHTR-UHFFFAOYSA-N -1 1 374.422 2.243 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N(C)[C@@H](C)c2ccc(F)c(F)c2)co1 ZINC000161362058 546123069 /nfs/dbraw/zinc/12/30/69/546123069.db2.gz OZMFYQCMNWWQOU-VIFPVBQESA-N -1 1 358.366 2.299 20 70 FEIDMM COc1ccccc1CC(=O)N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC000216738013 548679088 /nfs/dbraw/zinc/67/90/88/548679088.db2.gz AXWBYGXYKRZSQK-UHFFFAOYSA-N -1 1 358.360 2.155 20 70 FEIDMM O=S(=O)([N-][C@H](CO)Cc1c[nH]c2ccccc12)c1cc(F)ccc1F ZINC000161249747 326993111 /nfs/dbraw/zinc/99/31/11/326993111.db2.gz QIKCFYJVPCVYSO-ZDUSSCGKSA-N -1 1 366.389 2.328 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H]2CCSc3ccc(F)cc32)co1 ZINC000160890791 326980633 /nfs/dbraw/zinc/98/06/33/326980633.db2.gz SZCRQTPNQOBWFD-GFCCVEGCSA-N -1 1 370.427 2.294 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N(Cc2ccccc2F)C2CC2)co1 ZINC000161182491 326990699 /nfs/dbraw/zinc/99/06/99/326990699.db2.gz ACPVHGHGVBISQM-UHFFFAOYSA-N -1 1 352.387 2.132 20 70 FEIDMM Cc1nc(CN(C)C(=O)CCc2c(C)nc3cc(=O)[n-]n3c2C)cs1 ZINC000161436056 326999234 /nfs/dbraw/zinc/99/92/34/326999234.db2.gz JWQUURIATUOVCY-UHFFFAOYSA-N -1 1 359.455 2.408 20 70 FEIDMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NCCCSCC(C)C ZINC000160850806 546077437 /nfs/dbraw/zinc/07/74/37/546077437.db2.gz HYSWAIDWUQIZCB-UHFFFAOYSA-N -1 1 350.488 2.077 20 70 FEIDMM CC[C@@H](CO)[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000160769180 326976732 /nfs/dbraw/zinc/97/67/32/326976732.db2.gz TTWZMRSZSLYTPS-ZETCQYMHSA-N -1 1 360.632 2.291 20 70 FEIDMM CC[C@H](O)CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000160872167 326980145 /nfs/dbraw/zinc/98/01/45/326980145.db2.gz LFYZCJCDCVFEBD-YJBOKZPZSA-N -1 1 370.449 2.427 20 70 FEIDMM Cc1nc(-c2cccnc2)[n-]c(=O)c1CCC(=O)Nn1cnc2ccccc21 ZINC000159453754 326932037 /nfs/dbraw/zinc/93/20/37/326932037.db2.gz BYHISWCCFMEZFR-UHFFFAOYSA-N -1 1 374.404 2.193 20 70 FEIDMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(OCCF)c3)cc2[nH]1 ZINC000161180343 546107393 /nfs/dbraw/zinc/10/73/93/546107393.db2.gz CUWUMWZQYKJWPI-UHFFFAOYSA-N -1 1 351.359 2.005 20 70 FEIDMM O=C(NC1CC1)[C@@H]1CCCN1C(=O)c1ccc(Br)c([O-])c1 ZINC000161010506 518199305 /nfs/dbraw/zinc/19/93/05/518199305.db2.gz PPOCUYMOSCWBKH-LBPRGKRZSA-N -1 1 353.216 2.038 20 70 FEIDMM CCCCc1cc([N-]S(=O)(=O)c2cccc(S(=O)(=O)CC)c2)[nH]n1 ZINC000159969503 545995922 /nfs/dbraw/zinc/99/59/22/545995922.db2.gz HNYBYSJOKUYTLN-UHFFFAOYSA-N -1 1 371.484 2.347 20 70 FEIDMM CS(=O)(=O)c1cc(C(=O)[N-]c2nnc(-c3ccccn3)s2)cs1 ZINC000160056632 546003960 /nfs/dbraw/zinc/00/39/60/546003960.db2.gz VNIWKBRRCWTYDZ-UHFFFAOYSA-N -1 1 366.449 2.317 20 70 FEIDMM C[C@H](CCO)CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000161029417 546094301 /nfs/dbraw/zinc/09/43/01/546094301.db2.gz HKYJHBPJQFKTMJ-CQSZACIVSA-N -1 1 362.451 2.236 20 70 FEIDMM CCCCc1cc([N-]S(=O)(=O)c2cccc(C(=O)N(C)C)c2)[nH]n1 ZINC000159962578 545996289 /nfs/dbraw/zinc/99/62/89/545996289.db2.gz FXMACYCADYFTCJ-UHFFFAOYSA-N -1 1 350.444 2.255 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)Nc2nc3c(cccc3C)s2)co1 ZINC000160439156 546041526 /nfs/dbraw/zinc/04/15/26/546041526.db2.gz KKIBAUUOIYTSES-UHFFFAOYSA-N -1 1 351.409 2.358 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](c3ccccc3)C(C)(C)C2)co1 ZINC000160680409 546062859 /nfs/dbraw/zinc/06/28/59/546062859.db2.gz JREMUMLXAMZZMU-OAHLLOKOSA-N -1 1 362.451 2.454 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@H]2CCSc3c(F)cccc32)co1 ZINC000160940968 546086800 /nfs/dbraw/zinc/08/68/00/546086800.db2.gz VWJXCUYOMIGHPF-LBPRGKRZSA-N -1 1 370.427 2.294 20 70 FEIDMM COc1cc(OC)cc(C(=O)N2CCC(C[N-]C(=O)C(F)(F)F)CC2)c1 ZINC000216726402 548679070 /nfs/dbraw/zinc/67/90/70/548679070.db2.gz WJWPGPYFOZCLHA-UHFFFAOYSA-N -1 1 374.359 2.235 20 70 FEIDMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC3(CO)CC3)c2)c1 ZINC000160568007 326969908 /nfs/dbraw/zinc/96/99/08/326969908.db2.gz BEJIWOJFTFBPMQ-UHFFFAOYSA-N -1 1 374.462 2.359 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)NCCSc2ccc(Cl)cc2)co1 ZINC000159722179 545975734 /nfs/dbraw/zinc/97/57/34/545975734.db2.gz ARGRLIRIOPEETJ-UHFFFAOYSA-N -1 1 374.871 2.363 20 70 FEIDMM CC[C@@H](O)CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000160872309 546079968 /nfs/dbraw/zinc/07/99/68/546079968.db2.gz LFYZCJCDCVFEBD-QAPCUYQASA-N -1 1 370.449 2.427 20 70 FEIDMM CC[C@@H](O)CCNC(=O)[C@H]1CCCN1C(=O)c1ccc2ccccc2c1[O-] ZINC000160872580 546080326 /nfs/dbraw/zinc/08/03/26/546080326.db2.gz LFYZCJCDCVFEBD-CRAIPNDOSA-N -1 1 370.449 2.427 20 70 FEIDMM Cc1ccc(-c2n[nH]c(NC(=O)CNC(=O)c3ccc(F)cc3F)n2)o1 ZINC000160358897 546032957 /nfs/dbraw/zinc/03/29/57/546032957.db2.gz QZJJZCWVYNRDTM-UHFFFAOYSA-N -1 1 361.308 2.020 20 70 FEIDMM CNC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(OCCF)c2)cc1 ZINC000161185995 326991003 /nfs/dbraw/zinc/99/10/03/326991003.db2.gz PRHDOAJDSNMXBV-UHFFFAOYSA-N -1 1 352.387 2.195 20 70 FEIDMM Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3cccc(OCCF)c3)cc12 ZINC000161189681 546107937 /nfs/dbraw/zinc/10/79/37/546107937.db2.gz PTKKAGBDESZUFX-UHFFFAOYSA-N -1 1 364.402 2.426 20 70 FEIDMM CCc1ccc(S(=O)(=O)[N-]c2cccc(S(N)(=O)=O)c2)cc1CC ZINC000159901038 545990125 /nfs/dbraw/zinc/99/01/25/545990125.db2.gz VFNQKDRSAXLIHS-UHFFFAOYSA-N -1 1 368.480 2.260 20 70 FEIDMM O=S(=O)([N-][C@@H](CO)Cc1c[nH]c2ccccc12)c1cccc(F)c1F ZINC000161232725 326992794 /nfs/dbraw/zinc/99/27/94/326992794.db2.gz WYBXKAONPRTHHI-GFCCVEGCSA-N -1 1 366.389 2.328 20 70 FEIDMM CC[C@@H](NC(=O)c1coc(S(=O)(=O)[N-]C)c1)c1ccc(OC)cc1 ZINC000161418350 326999053 /nfs/dbraw/zinc/99/90/53/326999053.db2.gz RYFYUWPLOZWZCQ-CQSZACIVSA-N -1 1 352.412 2.077 20 70 FEIDMM CCS(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccc(C)o3)n[nH]2)cc1 ZINC000160233820 546019928 /nfs/dbraw/zinc/01/99/28/546019928.db2.gz VGELJTXDWQBQAV-UHFFFAOYSA-N -1 1 360.395 2.419 20 70 FEIDMM C[N-]S(=O)(=O)c1cc(C(=O)NCC2(c3ccccc3)CCCC2)co1 ZINC000161201795 546109784 /nfs/dbraw/zinc/10/97/84/546109784.db2.gz ODQWVJUVMZMKIY-UHFFFAOYSA-N -1 1 362.451 2.430 20 70 FEIDMM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NCC3)[nH]n1 ZINC000159889449 545989546 /nfs/dbraw/zinc/98/95/46/545989546.db2.gz GPPHYNRULQLZOM-NSHDSACASA-N -1 1 362.455 2.400 20 70 FEIDMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)NC3(CO)CC3)c2)c1 ZINC000160340966 546031492 /nfs/dbraw/zinc/03/14/92/546031492.db2.gz XKRAQVWEWOSPNJ-UHFFFAOYSA-N -1 1 360.435 2.051 20 70 FEIDMM O=C(CCOc1ccccc1)N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC000216733798 548679198 /nfs/dbraw/zinc/67/91/98/548679198.db2.gz JANAGNNBYPEMJL-UHFFFAOYSA-N -1 1 358.360 2.373 20 70 FEIDMM Cc1ccc2c([O-])c(C(=O)N3CCC(N4CCCCC4=O)CC3)cnc2n1 ZINC000160496451 546046320 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