smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@@H]1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1 ZINC000013170355 425750762 /nfs/dbraw/zinc/75/07/62/425750762.db2.gz RBSFNRQUYJJSDC-MRVPVSSYSA-N -1 0 302.157 2.930 30 0 DFACRM C[C@@H](CCC(=O)[O-])NC(=O)Cc1ccccc1C(F)(F)F ZINC000097039199 426441354 /nfs/dbraw/zinc/44/13/54/426441354.db2.gz BXNUSHMBNBKWQE-VIFPVBQESA-N -1 0 303.280 2.617 30 0 DFACRM CC(=O)Nc1ccc(Cc2nc3cc(C(=O)[O-])ccc3[nH]2)cc1 ZINC000020980562 182256906 /nfs/dbraw/zinc/25/69/06/182256906.db2.gz LPPZOIFYQKUIMF-UHFFFAOYSA-N -1 0 309.325 2.810 30 0 DFACRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1nccs1)[C@H]2C(=O)[O-] ZINC000005631506 425625059 /nfs/dbraw/zinc/62/50/59/425625059.db2.gz POCGGORPSIQSJX-DMWPJOQESA-N -1 0 306.387 2.775 30 0 DFACRM O=C(c1ccccc1F)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650444 425953621 /nfs/dbraw/zinc/95/36/21/425953621.db2.gz NVVMYGGGOUIUIQ-UHFFFAOYSA-N -1 0 300.314 2.513 30 0 DFACRM Cc1nc(CN(C)[C@@H](C(=O)[O-])c2ccc(F)cc2F)cs1 ZINC000095390085 185351218 /nfs/dbraw/zinc/35/12/18/185351218.db2.gz WGXMSVQDCYYAFS-CYBMUJFWSA-N -1 0 312.341 2.987 30 0 DFACRM Nc1ccc2sc([N-]S(=O)(=O)c3ccccc3)nc2c1 ZINC000020980687 182256983 /nfs/dbraw/zinc/25/69/83/182256983.db2.gz WKXKXIHDHWEBLS-UHFFFAOYSA-N -1 0 305.384 2.679 30 0 DFACRM O=C([O-])[C@H]1CCCN(C(=O)c2ccc(Cl)cc2Cl)C1 ZINC000006234881 304183452 /nfs/dbraw/zinc/18/34/52/304183452.db2.gz YYDQALMHHJIRMK-QMMMGPOBSA-N -1 0 302.157 2.930 30 0 DFACRM O=C([O-])c1cccnc1CN1CCc2[nH]c3ccccc3c2C1 ZINC000067726777 304272292 /nfs/dbraw/zinc/27/22/92/304272292.db2.gz GQQCROXMJXBICQ-UHFFFAOYSA-N -1 0 307.353 2.819 30 0 DFACRM O=S(=O)([N-]c1cc(F)ccc1O)c1ccc(F)c(F)c1F ZINC000075106934 426062303 /nfs/dbraw/zinc/06/23/03/426062303.db2.gz ORCNDDNLHNFDPS-UHFFFAOYSA-N -1 0 321.251 2.749 30 0 DFACRM O=C([O-])C[C@H](NC(=O)c1ccc[nH]1)c1ccc(Cl)c(F)c1 ZINC000097036499 542558094 /nfs/dbraw/zinc/55/80/94/542558094.db2.gz VGXNFIHBWPMQCS-LBPRGKRZSA-N -1 0 310.712 2.753 30 0 DFACRM O=C([O-])c1ccccc1[C@@H]1CCN(C(=O)CCc2cccnc2)C1 ZINC000072166847 191067263 /nfs/dbraw/zinc/06/72/63/191067263.db2.gz AFXKPRHEHSHQOH-OAHLLOKOSA-N -1 0 324.380 2.729 30 0 DFACRM Cc1ccc(SCCC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000020200742 182196747 /nfs/dbraw/zinc/19/67/47/182196747.db2.gz RXHOUWFBPFFOIF-ZDUSSCGKSA-N -1 0 307.415 2.800 30 0 DFACRM O=C([O-])CCC(=O)Nc1nc(-c2cc(F)ccc2F)cs1 ZINC000020436059 182217186 /nfs/dbraw/zinc/21/71/86/182217186.db2.gz KBFHFIYBXMFPNA-UHFFFAOYSA-N -1 0 312.297 2.892 30 0 DFACRM Cc1cc2c(nc(-c3cccnc3)nc2N[C@H](C)C(=O)[O-])s1 ZINC000072260821 191088966 /nfs/dbraw/zinc/08/89/66/191088966.db2.gz RKNWQNOXZRWSNO-SECBINFHSA-N -1 0 314.370 2.947 30 0 DFACRM Cc1ccc(SCC(=O)N2CCC(CC(=O)[O-])CC2)cc1 ZINC000020368364 182212392 /nfs/dbraw/zinc/21/23/92/182212392.db2.gz OINAPIRVZFWTJT-UHFFFAOYSA-N -1 0 307.415 2.800 30 0 DFACRM Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1 ZINC000020980443 182257203 /nfs/dbraw/zinc/25/72/03/182257203.db2.gz WVYNTJCCKRVUMT-UHFFFAOYSA-N -1 0 305.384 2.679 30 0 DFACRM CC(C)=C1[C@@H]2CC[C@H]1[C@H](C(=O)[O-])[C@@H]2C(=O)Nc1nccs1 ZINC000005631497 425626404 /nfs/dbraw/zinc/62/64/04/425626404.db2.gz POCGGORPSIQSJX-SPFNVWMYSA-N -1 0 306.387 2.775 30 0 DFACRM Cc1ccc(C(N)=O)cc1-n1cc(C(=O)[O-])c(-c2ccccc2)n1 ZINC000067674622 184477967 /nfs/dbraw/zinc/47/79/67/184477967.db2.gz KJUMKECJMYNPKC-UHFFFAOYSA-N -1 0 321.336 2.645 30 0 DFACRM O=C([O-])c1ccccc1[C@H]1CCN(C(=O)CCc2cccnc2)C1 ZINC000072166848 191065994 /nfs/dbraw/zinc/06/59/94/191065994.db2.gz AFXKPRHEHSHQOH-HNNXBMFYSA-N -1 0 324.380 2.729 30 0 DFACRM O=C([O-])c1ccccc1-c1nn2c(nnc2C(F)(F)F)s1 ZINC000073642776 191335542 /nfs/dbraw/zinc/33/55/42/191335542.db2.gz SLMSXLSROHOHAM-UHFFFAOYSA-N -1 0 314.248 2.570 30 0 DFACRM C[C@H](CN(C(=O)/C=C/c1cccc2cccnc12)C1CC1)C(=O)[O-] ZINC000170592299 399006657 /nfs/dbraw/zinc/00/66/57/399006657.db2.gz JNDXQSPKRRXACS-UTSBKAFOSA-N -1 0 324.380 2.960 30 0 DFACRM C/C(=C\C(=O)N1CCC(C(=O)[O-])(c2ccccc2)CC1)C1CC1 ZINC000222159980 426581350 /nfs/dbraw/zinc/58/13/50/426581350.db2.gz SLWTZYWYGSSMJG-BUHFOSPRSA-N -1 0 313.397 2.988 30 0 DFACRM O=C([O-])c1ccc(-c2nccn2CC2(O)CCCCC2)cc1 ZINC000071714554 191010507 /nfs/dbraw/zinc/01/05/07/191010507.db2.gz JQAWCNWPQLBAGJ-UHFFFAOYSA-N -1 0 300.358 2.944 30 0 DFACRM CN(CCC(F)(F)F)C(=O)/C=C\c1ccc(C(=O)[O-])cc1 ZINC000222167016 201602554 /nfs/dbraw/zinc/60/25/54/201602554.db2.gz FFTHFWBZASQBLT-DAXSKMNVSA-N -1 0 301.264 2.809 30 0 DFACRM O=C([O-])[C@H](c1ccc(-c2ccccc2)c(F)c1)N1CCOCC1 ZINC000095352619 193426981 /nfs/dbraw/zinc/42/69/81/193426981.db2.gz DBYSAHDVGPLKGJ-KRWDZBQOSA-N -1 0 315.344 2.951 30 0 DFACRM O=C(c1cccc(F)c1)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650450 425953128 /nfs/dbraw/zinc/95/31/28/425953128.db2.gz GMKHQJZFLWQRAM-UHFFFAOYSA-N -1 0 300.314 2.513 30 0 DFACRM O=S(=O)([N-]c1cc(F)cc(F)c1)c1c[nH]c2ncccc12 ZINC000072014955 426006887 /nfs/dbraw/zinc/00/68/87/426006887.db2.gz KAGXDJHSTZBOMF-UHFFFAOYSA-N 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/nfs/dbraw/zinc/00/71/58/399007158.db2.gz JNDXQSPKRRXACS-RSPDNQDQSA-N -1 0 324.380 2.960 30 0 DFACRM Cc1cc(=O)n(C(=O)CSc2cc(Cl)c(Cl)cn2)[n-]1 ZINC000006849370 425629292 /nfs/dbraw/zinc/62/92/92/425629292.db2.gz WPZJSANZVIEVLN-UHFFFAOYSA-N -1 0 318.185 2.615 30 0 DFACRM O=C([O-])c1ccccc1[C@H]1CCN(c2ncnc3c2CCC3)C1 ZINC000072121667 304271867 /nfs/dbraw/zinc/27/18/67/304271867.db2.gz DCZSLHCIDNOQDX-LBPRGKRZSA-N -1 0 309.369 2.657 30 0 DFACRM O=C(c1ccc(F)cc1)n1c(=O)c2ccccc2[n-]c1=S ZINC000103650475 425953723 /nfs/dbraw/zinc/95/37/23/425953723.db2.gz REDFIOSMOMNDLC-UHFFFAOYSA-N -1 0 300.314 2.513 30 0 DFACRM Cc1ccc(C(=O)n2c(=O)c3ccccc3[n-]c2=S)cc1C ZINC000103650416 425953844 /nfs/dbraw/zinc/95/38/44/425953844.db2.gz YHSFEPWAWYCTNQ-UHFFFAOYSA-N -1 0 310.378 2.991 30 0 DFACRM O=C([O-])c1ccc2[nH]c3c(c2c1)CN(C(=O)CCC1CC1)CC3 ZINC000095425160 185361607 /nfs/dbraw/zinc/36/16/07/185361607.db2.gz KITGEMNNPJTUEY-UHFFFAOYSA-N -1 0 312.369 2.941 30 0 DFACRM O=C([O-])c1ccc([C@@H]2CCN(C(=O)CCc3ccncc3)C2)cc1 ZINC000072157151 191060268 /nfs/dbraw/zinc/06/02/68/191060268.db2.gz QCZOREVHIBLYGJ-QGZVFWFLSA-N -1 0 324.380 2.729 30 0 DFACRM O=C([O-])c1ccc([C@H]2CCN(C(=O)CCc3ccncc3)C2)cc1 ZINC000072157152 191061634 /nfs/dbraw/zinc/06/16/34/191061634.db2.gz QCZOREVHIBLYGJ-KRWDZBQOSA-N -1 0 324.380 2.729 30 0 DFACRM O=C([O-])c1ccccc1[C@@H]1CCN(c2ncnc3c2CCC3)C1 ZINC000072121666 304271298 /nfs/dbraw/zinc/27/12/98/304271298.db2.gz DCZSLHCIDNOQDX-GFCCVEGCSA-N -1 0 309.369 2.657 30 0 DFACRM O=C([O-])[C@@H](NC(=O)/C=C\c1ccncc1)c1ccc(Cl)cc1 ZINC000222164711 426581341 /nfs/dbraw/zinc/58/13/41/426581341.db2.gz ANZYCBSMDORUMG-GESSGCQNSA-N -1 0 316.744 2.690 30 0 DFACRM Cc1c[nH]c(CN(C)[C@H](C(=O)[O-])c2c(F)cccc2Cl)n1 ZINC000095390552 185351457 /nfs/dbraw/zinc/35/14/57/185351457.db2.gz XFGFDXZANXYHDZ-ZDUSSCGKSA-N -1 0 311.744 2.768 30 0 DFACRM C[C@H](CN(C(=O)/C=C\c1cccc2cccnc12)C1CC1)C(=O)[O-] ZINC000221732919 201592366 /nfs/dbraw/zinc/59/23/66/201592366.db2.gz 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/nfs/dbraw/zinc/62/74/57/425627457.db2.gz YYDQALMHHJIRMK-MRVPVSSYSA-N -1 0 302.157 2.930 30 0 DFACRM C[C@H](CCC(=O)[O-])NC(=O)Cc1ccccc1C(F)(F)F ZINC000097039200 298367124 /nfs/dbraw/zinc/36/71/24/298367124.db2.gz BXNUSHMBNBKWQE-SECBINFHSA-N -1 0 303.280 2.617 30 0 DFACRM O=C([O-])CNc1ccccc1C(=O)N[C@@H]1CCCc2ccccc21 ZINC000055369543 183982846 /nfs/dbraw/zinc/98/28/46/183982846.db2.gz ADKNJWOFIBHPMV-QGZVFWFLSA-N -1 0 324.380 2.991 30 0 DFACRM CCc1ccc(C(=O)n2c(=O)c3ccccc3[n-]c2=S)cc1 ZINC000103650411 425953360 /nfs/dbraw/zinc/95/33/60/425953360.db2.gz SQQIMDJULMHJMT-UHFFFAOYSA-N -1 0 310.378 2.936 30 0 DFACRM O=C([O-])CNc1ccccc1C(=O)N[C@H]1CCCc2ccccc21 ZINC000055369542 425893088 /nfs/dbraw/zinc/89/30/88/425893088.db2.gz ADKNJWOFIBHPMV-KRWDZBQOSA-N -1 0 324.380 2.991 30 0 DFACRM CC(C)c1nnc([N-]S(=O)(=O)c2ccc(Cl)cc2F)o1 ZINC000163236300 426093878 /nfs/dbraw/zinc/09/38/78/426093878.db2.gz BGCMXKJYFOZFOT-UHFFFAOYSA-N -1 0 319.745 2.786 30 0 DFACRM Cc1c[nH]c(CN(C)[C@@H](C(=O)[O-])c2c(F)cccc2Cl)n1 ZINC000095390553 185351556 /nfs/dbraw/zinc/35/15/56/185351556.db2.gz XFGFDXZANXYHDZ-CYBMUJFWSA-N -1 0 311.744 2.768 30 0 DFACRM O=C([O-])C1CCN(C(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000005630893 181265904 /nfs/dbraw/zinc/26/59/04/181265904.db2.gz HJIFOJQKNNTFQL-UHFFFAOYSA-N -1 0 302.157 2.930 30 0 DFACRM O=C([O-])Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 ZINC000095913281 193449147 /nfs/dbraw/zinc/44/91/47/193449147.db2.gz XCJHFUUXGFQAMA-UHFFFAOYSA-N -1 0 315.350 2.505 30 0 DFACRM CC(=O)c1cccc([C@@H](C(=O)[O-])N(C)Cc2ccoc2)c1F ZINC000095389480 185351055 /nfs/dbraw/zinc/35/10/55/185351055.db2.gz CMGXIOFCFLNZTO-HNNXBMFYSA-N -1 0 305.305 2.879 30 0 DFACRM Cc1cc2c(nc(-c3cccnc3)nc2N[C@@H](C)C(=O)[O-])s1 ZINC000072260820 191088959 /nfs/dbraw/zinc/08/89/59/191088959.db2.gz RKNWQNOXZRWSNO-VIFPVBQESA-N -1 0 314.370 2.947 30 0 DFACRM Cc1ccc2[nH]c(CN(C)Cc3ncccc3C(=O)[O-])nc2c1 ZINC000067772715 425912956 /nfs/dbraw/zinc/91/29/56/425912956.db2.gz JHDMEQCZZNMXIB-UHFFFAOYSA-N -1 0 310.357 2.597 30 0 DFACRM O=C([O-])[C@@H](CNC(=O)c1ccc[nH]1)Cc1ccc2ccccc2c1 ZINC000097018863 185397900 /nfs/dbraw/zinc/39/79/00/185397900.db2.gz PWRLZQVLRAKVOW-MRXNPFEDSA-N -1 0 322.364 2.841 30 0 DFACRM O=C([O-])[C@H](CNC(=O)c1ccc[nH]1)Cc1ccc2ccccc2c1 ZINC000097018861 185398064 /nfs/dbraw/zinc/39/80/64/185398064.db2.gz PWRLZQVLRAKVOW-INIZCTEOSA-N -1 0 322.364 2.841 30 0 DFACRM C[C@@H](CC(=O)[O-])NC(=O)/C=C\c1cc(Br)cs1 ZINC000222121601 201602087 /nfs/dbraw/zinc/60/20/87/201602087.db2.gz BAMZUMRONLMCSU-XDVGHUOJSA-N -1 0 318.192 2.503 30 0 DFACRM Cc1ccc(S(=O)(=O)[N-]c2nc3cc(N)ccc3s2)cc1 ZINC000020980675 182257033 /nfs/dbraw/zinc/25/70/33/182257033.db2.gz LLTLDNQLBMTXLG-UHFFFAOYSA-N -1 0 319.411 2.988 30 0 DFACRM Cc1onc(-c2ccccc2)c1C(=O)N1CCC(C(=O)[O-])CC1 ZINC000013167273 425749831 /nfs/dbraw/zinc/74/98/31/425749831.db2.gz MUXKYLIRAFYOID-UHFFFAOYSA-N -1 0 314.341 2.587 30 0 DFACRM C[C@@H](CN(C(=O)/C=C\c1cccc2cccnc12)C1CC1)C(=O)[O-] ZINC000221732865 426580411 /nfs/dbraw/zinc/58/04/11/426580411.db2.gz JNDXQSPKRRXACS-SZNGSJQDSA-N -1 0 324.380 2.960 30 0 DFACRM O=C([O-])[C@@]1(Cc2ccccc2F)CCCN(c2cnccn2)C1 ZINC000067878615 304163341 /nfs/dbraw/zinc/16/33/41/304163341.db2.gz BJWPVOFAOSTAIO-QGZVFWFLSA-N -1 0 315.348 2.530 30 0 DFACRM Cc1cc(N)cc2sc([N-]S(=O)(=O)c3ccccc3)nc21 ZINC000020980447 182256573 /nfs/dbraw/zinc/25/65/73/182256573.db2.gz JJUJLBZJYWXVIK-UHFFFAOYSA-N -1 0 319.411 2.988 30 0 DFACRM Cc1cc2c(nc(-c3cccnc3)nc2NCCC(=O)[O-])s1 ZINC000072260822 191088483 /nfs/dbraw/zinc/08/84/83/191088483.db2.gz ZEVWIUDNZODHAC-UHFFFAOYSA-N -1 0 314.370 2.948 30 0 DFACRM Cc1cc2c(nc(-c3cccnc3)nc2NCC(=O)[O-])s1 ZINC000072260819 191089080 /nfs/dbraw/zinc/08/90/80/191089080.db2.gz MDSKRAGNHPPQFV-UHFFFAOYSA-N -1 0 300.343 2.558 30 0 DFACRM COCCNc1cc(-c2ccc(C(=O)[O-])o2)c2cc[nH]c2n1 ZINC000072454195 191171390 /nfs/dbraw/zinc/17/13/90/191171390.db2.gz HGFHVIJWWOVNND-UHFFFAOYSA-N -1 0 301.302 2.579 30 0 DFACRM Cc1ccc(SCCC(=O)N2CCC(C(=O)[O-])CC2)cc1 ZINC000013167119 181835463 /nfs/dbraw/zinc/83/54/63/181835463.db2.gz ABHPOQWFUPBOFN-UHFFFAOYSA-N -1 0 307.415 2.800 30 0 DFACRM O=C([O-])[C@@H]1CN(c2ncccc2C(F)(F)F)C[C@H]1C1CC1 ZINC000091409885 542541167 /nfs/dbraw/zinc/54/11/67/542541167.db2.gz WWKJVHFOHHIGSL-VHSXEESVSA-N -1 0 300.280 2.647 30 0 DFACRM Cc1ccc(S(=O)(=O)[N-]c2ccnc(C(C)(C)C)n2)cc1 ZINC000095944145 426376010 /nfs/dbraw/zinc/37/60/10/426376010.db2.gz PBRSYOCHXSUZDQ-UHFFFAOYSA-N -1 0 305.403 2.883 30 0 DFACRM Cc1ccc(NC(=O)c2cc(C(C)C)n(C)n2)cc1C(=O)[O-] ZINC000097018979 426439826 /nfs/dbraw/zinc/43/98/26/426439826.db2.gz KVUAYNBILSSLER-UHFFFAOYSA-N -1 0 301.346 2.802 30 0 DFACRM