smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1sc([N-]c2ncnc3c2NC(=O)[C@@H](CC(C)C)N3)nc1C ZINC000224007608 729547525 /nfs/dbraw/zinc/54/75/25/729547525.db2.gz IAGWHHCDRVFTOM-SNVBAGLBSA-N -1 1 360.443 2.966 10 0 FFAEMM CC(C)C[C@H](CNC(=O)NC[C@@H]1CCN1Cc1ccccc1)CC(=O)[O-] ZINC000716298784 955129648 /nfs/dbraw/zinc/12/96/48/955129648.db2.gz HYCSNNLNBJGTOZ-ROUUACIJSA-N -1 1 361.486 2.697 10 0 FFAEMM O=C([O-])CC[C@@H]1CCCCN1C(=O)NC[C@H]1CCN1Cc1ccccc1 ZINC000716303728 969088680 /nfs/dbraw/zinc/08/86/80/969088680.db2.gz YETWLIWGNYVRPK-ZWKOTPCHSA-N -1 1 359.470 2.690 10 0 FFAEMM Cc1cc(C(=O)N[C@H]2CN(Cc3ccccc3)CC[C@@H]2C)oc1C(=O)[O-] ZINC000716200302 977816281 /nfs/dbraw/zinc/81/62/81/977816281.db2.gz JXYPGIIGYYIBPE-BBRMVZONSA-N -1 1 356.422 2.927 10 0 FFAEMM O=C([O-])c1ccc(F)c(NC(=O)NC[C@@H]2CCN2Cc2ccccc2)c1 ZINC000716288649 977827457 /nfs/dbraw/zinc/82/74/57/977827457.db2.gz ICBNTJVGDLWPEN-HNNXBMFYSA-N -1 1 357.385 2.920 10 0 FFAEMM CCOc1cc(C(=O)N2CCC[C@H](n3cncn3)C2)cc(Cl)c1[O-] ZINC000186783384 251263442 /nfs/dbraw/zinc/26/34/42/251263442.db2.gz JSIBNXSWWAGCIW-LBPRGKRZSA-N -1 1 350.806 2.513 10 0 FFAEMM CCc1cc(N2CCC[C@@H]2C(=O)[O-])nc(N2CCc3ccccc3C2)n1 ZINC000057366956 132376468 /nfs/dbraw/zinc/37/64/68/132376468.db2.gz TWDHQUASJPMNGA-QGZVFWFLSA-N -1 1 352.438 2.655 10 0 FFAEMM Cc1nc(-c2ccncc2)[n-]c(=O)c1CC(=O)N1CCC[C@@H]2CCCC[C@H]21 ZINC000063689639 507759415 /nfs/dbraw/zinc/75/94/15/507759415.db2.gz OZNQPVSPKBPAJE-MAUKXSAKSA-N -1 1 366.465 2.864 10 0 FFAEMM Cc1ccc2c([O-])c(C(=O)N(C)CCN(C)c3ccccc3)cnc2n1 ZINC000107775929 507866973 /nfs/dbraw/zinc/86/69/73/507866973.db2.gz JUHWMGVSBBPZED-UHFFFAOYSA-N -1 1 350.422 2.852 10 0 FFAEMM Cc1ccc2c(n1)[n-]cc(C(=O)N(C)CCN(C)c1ccccc1)c2=O ZINC000107775929 507866976 /nfs/dbraw/zinc/86/69/76/507866976.db2.gz JUHWMGVSBBPZED-UHFFFAOYSA-N -1 1 350.422 2.852 10 0 FFAEMM CC(C)(C)OC(=O)[C@H]1CCCN([C@H](C(=O)[O-])c2cc3ccccc3[nH]2)[C@@H]1N ZINC000090624453 507931398 /nfs/dbraw/zinc/93/13/98/507931398.db2.gz USCMVBBKERYEGD-JQFCIGGWSA-N -1 1 373.453 2.632 10 0 FFAEMM CCn1c([C@H]2CCCN(C(=O)C[C@@H](O)c3ccccc3)C2)n[n-]c1=S ZINC000091442617 507986045 /nfs/dbraw/zinc/98/60/45/507986045.db2.gz IKTFGKXITHMASU-LSDHHAIUSA-N -1 1 360.483 2.790 10 0 FFAEMM Cc1ccc([C@H](C)NC(=O)Cc2c(C)nc3cc(=O)[n-]n3c2C)cc1F ZINC000088252990 508362117 /nfs/dbraw/zinc/36/21/17/508362117.db2.gz MSLVRLPMYSNTRD-NSHDSACASA-N -1 1 356.401 2.507 10 0 FFAEMM O=C(c1c[nH]c2ccccc2c1=O)N1CCC[C@@H]1C[C@H](O)c1ccco1 ZINC000157282673 508546677 /nfs/dbraw/zinc/54/66/77/508546677.db2.gz KPNKZAXIOGSPCF-DYVFJYSZSA-N -1 1 352.390 2.849 10 0 FFAEMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@H]1CCCc2cc(F)ccc21 ZINC000157834632 508620090 /nfs/dbraw/zinc/62/00/90/508620090.db2.gz GDSGGRONGWIBOO-KRWDZBQOSA-N -1 1 368.412 2.515 10 0 FFAEMM COc1ccccc1C[C@H]1CCCN1C(=O)c1c[n-]c2c(cnn2C)c1=O ZINC000179462560 509455810 /nfs/dbraw/zinc/45/58/10/509455810.db2.gz JZFNQUZOLVVGBD-CQSZACIVSA-N -1 1 366.421 2.530 10 0 FFAEMM Cc1cnn(CC[N-]S(=O)(=O)c2ccc(Cl)c(F)c2Cl)c1 ZINC000187976283 510529657 /nfs/dbraw/zinc/52/96/57/510529657.db2.gz OAHKMBLSMZLNPB-UHFFFAOYSA-N -1 1 352.218 2.616 10 0 FFAEMM CCOC(=O)C[C@@H]([N-]S(=O)(=O)c1c(C)noc1C)c1ccccc1C ZINC000175364461 510609976 /nfs/dbraw/zinc/60/99/76/510609976.db2.gz MUFLXQYDVOBLRY-OAHLLOKOSA-N -1 1 366.439 2.573 10 0 FFAEMM O=C(c1ccc2ccccc2c1[O-])N1CCOC[C@@H]1[C@H]1CCCC[C@H]1O ZINC000408404896 513060266 /nfs/dbraw/zinc/06/02/66/513060266.db2.gz BKCWIWJZYVXRQQ-BHIYHBOVSA-N -1 1 355.434 2.938 10 0 FFAEMM O=S(=O)([N-][C@@H]1CCCC[C@@H]1O)c1cc(Br)sc1Cl ZINC000443173246 513894714 /nfs/dbraw/zinc/89/47/14/513894714.db2.gz ZKRHBWMHANVPAB-RQJHMYQMSA-N -1 1 374.709 2.746 10 0 FFAEMM CC(C)CC(=O)N[C@H](C(=O)Nc1nc(Br)ccc1[O-])C(C)C ZINC000156346582 728848371 /nfs/dbraw/zinc/84/83/71/728848371.db2.gz UXWYUAKERBUIPK-ZDUSSCGKSA-N -1 1 372.263 2.675 10 0 FFAEMM C[C@H]1CC[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)O1 ZINC000125509447 728684405 /nfs/dbraw/zinc/68/44/05/728684405.db2.gz UQRRHOFTYVYMOH-GUYCJALGSA-N -1 1 360.435 2.993 10 0 FFAEMM O=C([N-]S(=O)(=O)c1ccc(Cl)s1)c1cn[nH]c1-c1ccsc1 ZINC000187229154 729373796 /nfs/dbraw/zinc/37/37/96/729373796.db2.gz RCXKBACWIBEKCG-UHFFFAOYSA-N -1 1 373.868 2.972 10 0 FFAEMM CN1C(=O)C[C@@H](C(=O)Nc2nc(Cl)ccc2[O-])[C@H]1c1ccc(F)cc1 ZINC000194579528 729514027 /nfs/dbraw/zinc/51/40/27/729514027.db2.gz PAXKMEKMGRJOTD-IAQYHMDHSA-N -1 1 363.776 2.738 10 0 FFAEMM Cc1ccc(C(=O)N2CC3(CN(Cc4ccccc4)C3)C2)cc1C(=O)[O-] ZINC000716494018 977847021 /nfs/dbraw/zinc/84/70/21/977847021.db2.gz ZDODXKBZPWKYTD-UHFFFAOYSA-N -1 1 350.418 2.651 10 0 FFAEMM C[C@@H]1[C@H](C)N(Cc2ccccc2)[C@@H](C)CN1C(=O)NC1CC(CC(=O)[O-])C1 ZINC000718136349 977956991 /nfs/dbraw/zinc/95/69/91/977956991.db2.gz ALSDLOBUMXTGQF-GATHQBFMSA-N -1 1 373.497 2.933 10 0 FFAEMM Cn1cnnc1-c1ccc([N-]S(=O)(=O)c2cccc3ncccc32)cc1 ZINC000102319884 1003678609 /nfs/dbraw/zinc/67/86/09/1003678609.db2.gz FCYNINRZTSFTAM-UHFFFAOYSA-N -1 1 365.418 2.831 10 0 FFAEMM CC1CCN(CC(=O)NC[C@H](CC(=O)[O-])c2ccc(Cl)cc2)CC1 ZINC000049474541 205172765 /nfs/dbraw/zinc/17/27/65/205172765.db2.gz ZTBSEOAHAHSYFT-HNNXBMFYSA-N -1 1 352.862 2.746 10 0 FFAEMM CC(C)(C)[C@@H]([N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(N)=O ZINC000106447258 250272352 /nfs/dbraw/zinc/27/23/52/250272352.db2.gz HHMPQGFWEYQTGC-JTQLQIEISA-N -1 1 373.689 2.825 10 0 FFAEMM Cc1ccc(CNC(=O)CSc2nc(C(F)(F)F)cc(=O)[n-]2)cc1 ZINC000005155099 506425301 /nfs/dbraw/zinc/42/53/01/506425301.db2.gz SFCLJNNADLKIDX-UHFFFAOYSA-N -1 1 357.357 2.506 10 0 FFAEMM CCc1nc2n(n1)CCC[C@H]2NC(=O)c1ccc(Br)cc1[O-] ZINC000092431640 508070715 /nfs/dbraw/zinc/07/07/15/508070715.db2.gz HEYWBSNCITYNNW-LLVKDONJSA-N -1 1 365.231 2.574 10 0 FFAEMM O=C(c1cc(Br)ccc1[O-])N1CCO[C@H](c2nccs2)C1 ZINC000111620701 508110928 /nfs/dbraw/zinc/11/09/28/508110928.db2.gz YSZXJBFWGBSQDM-LBPRGKRZSA-N -1 1 369.240 2.825 10 0 FFAEMM Cc1cc(C)n(C[C@@H]2CN(C(=O)c3ccc4ccccc4c3[O-])CCO2)n1 ZINC000111621995 508111175 /nfs/dbraw/zinc/11/11/75/508111175.db2.gz XBRIFPMCOVGLQN-KRWDZBQOSA-N -1 1 365.433 2.900 10 0 FFAEMM Cc1ccc(-c2cc(C(=O)N(CCC(=O)[O-])Cc3cccnc3)n[nH]2)s1 ZINC000095511361 508192699 /nfs/dbraw/zinc/19/26/99/508192699.db2.gz QTZQTETUOUVCMI-UHFFFAOYSA-N -1 1 370.434 2.959 10 0 FFAEMM CCc1nc2n(n1)CCC[C@@H]2NC(=O)c1ccc(Br)c([O-])c1 ZINC000153587002 508603518 /nfs/dbraw/zinc/60/35/18/508603518.db2.gz SPKUBLHGUXDGQZ-NSHDSACASA-N -1 1 365.231 2.574 10 0 FFAEMM COc1ccc([C@H]2C[C@@H](C)N(C(=O)c3nc4ccccc4c(=O)[n-]3)C2)cc1 ZINC000120811031 509069227 /nfs/dbraw/zinc/06/92/27/509069227.db2.gz QPBGLVGWPVDCAC-HIFRSBDPSA-N -1 1 363.417 2.950 10 0 FFAEMM [O-]c1ccc(F)c(I)c1I ZINC000214703220 509242320 /nfs/dbraw/zinc/24/23/20/509242320.db2.gz PYRCOIHIKZYGBF-UHFFFAOYSA-N -1 1 363.895 2.741 10 0 FFAEMM COc1ccc([C@H]2CCCN2C(=O)c2c[n-]c3c(cnn3C)c2=O)cc1 ZINC000179398683 509421327 /nfs/dbraw/zinc/42/13/27/509421327.db2.gz GTPJYBRACHKJBM-MRXNPFEDSA-N -1 1 352.394 2.660 10 0 FFAEMM Cn1ncc2c1[n-]cc(C(=O)N1CCC(Cc3cccc(F)c3)CC1)c2=O ZINC000179437062 509441657 /nfs/dbraw/zinc/44/16/57/509441657.db2.gz SUMFWJXCFSDYJL-UHFFFAOYSA-N -1 1 368.412 2.908 10 0 FFAEMM Cn1ncc2c1[n-]cc(C(=O)N1CC[C@H](CSc3ccccc3)C1)c2=O ZINC000179523814 509495817 /nfs/dbraw/zinc/49/58/17/509495817.db2.gz PSYNOGAABHDNBA-ZDUSSCGKSA-N -1 1 368.462 2.928 10 0 FFAEMM O=C(c1c([O-])cnc2ccccc21)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000164719849 509528353 /nfs/dbraw/zinc/52/83/53/509528353.db2.gz SHVRZFGSNUHLOD-SUMWQHHRSA-N -1 1 365.433 2.556 10 0 FFAEMM CCC[C@@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)c1nn[n-]n1 ZINC000176750803 509670447 /nfs/dbraw/zinc/67/04/47/509670447.db2.gz XRDMRBIPUIUQOI-LDYMZIIASA-N -1 1 358.229 2.931 10 0 FFAEMM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(-c3ncon3)c2)cc1 ZINC000195449652 510829278 /nfs/dbraw/zinc/82/92/78/510829278.db2.gz DNVBMNKTLANTOK-UHFFFAOYSA-N -1 1 372.406 2.886 10 0 FFAEMM C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cc(Cl)c(Br)cc1F ZINC000408284471 513038253 /nfs/dbraw/zinc/03/82/53/513038253.db2.gz ZMECPSIJLJNOBK-WKEGUHRASA-N -1 1 372.643 2.697 10 0 FFAEMM O=C(c1cc2ccccc2cc1[O-])N1CCOC[C@@H]1[C@@H]1CCCC[C@@H]1O ZINC000408409091 513061178 /nfs/dbraw/zinc/06/11/78/513061178.db2.gz SXFXKRBGCUKPMC-UHOSZYNNSA-N -1 1 355.434 2.938 10 0 FFAEMM CC(C)(C)OC(=O)NCCN1CCCO[C@H](c2cccc(C(=O)[O-])c2)C1 ZINC000616681767 520089500 /nfs/dbraw/zinc/08/95/00/520089500.db2.gz VSWHEMIYEYGGFL-INIZCTEOSA-N -1 1 364.442 2.673 10 0 FFAEMM Cc1cc(F)cc(S(=O)(=O)[N-]C(=O)c2cn[nH]c2-c2ccsc2)c1 ZINC000187452188 729376517 /nfs/dbraw/zinc/37/65/17/729376517.db2.gz KRZDXXYNONCEBK-UHFFFAOYSA-N -1 1 365.411 2.704 10 0 FFAEMM O=c1c(Br)c[nH]cc1[N-]S(=O)(=O)C=Cc1ccc(F)cc1 ZINC000588410588 845958675 /nfs/dbraw/zinc/95/86/75/845958675.db2.gz MHBZECLAIGMCOG-WAYWQWQTSA-N -1 1 373.203 2.689 10 0 FFAEMM O=C(N[C@@H]1CCS(=O)(=O)c2ccccc21)c1cc(Cl)ccc1[O-] ZINC000021497188 249329704 /nfs/dbraw/zinc/32/97/04/249329704.db2.gz MHFSPUZCQKHESG-CYBMUJFWSA-N -1 1 351.811 2.694 10 0 FFAEMM O=C(c1ccc(Br)cc1[O-])N1CCC(Cn2cccn2)CC1 ZINC000131957481 251033547 /nfs/dbraw/zinc/03/35/47/251033547.db2.gz HPPRPRANGSZIIU-UHFFFAOYSA-N -1 1 364.243 2.904 10 0 FFAEMM C[C@H]([N-]S(=O)(=O)c1ccccc1F)c1nc(-c2ccsc2)no1 ZINC000074119591 507989079 /nfs/dbraw/zinc/98/90/79/507989079.db2.gz HSUIXHDIASBIAY-VIFPVBQESA-N -1 1 353.400 2.977 10 0 FFAEMM Cc1nc(C(C)(C)C)[n-]c(=O)c1C(=O)Nc1cccc(-c2ncon2)c1 ZINC000081630882 508198774 /nfs/dbraw/zinc/19/87/74/508198774.db2.gz AWWVHLYHVUHPPJ-UHFFFAOYSA-N -1 1 353.382 2.678 10 0 FFAEMM COc1ccccc1-c1noc(CCc2c(C)nc(SC)[n-]c2=O)n1 ZINC000113703394 508279938 /nfs/dbraw/zinc/27/99/38/508279938.db2.gz LWUVHWFFVFCFOO-UHFFFAOYSA-N -1 1 358.423 2.644 10 0 FFAEMM CSc1nc(C)c(CCc2nc(-c3ccc(F)c(F)c3)no2)c(=O)[n-]1 ZINC000113713326 508280324 /nfs/dbraw/zinc/28/03/24/508280324.db2.gz KLDNHLGRPVPLDW-UHFFFAOYSA-N -1 1 364.377 2.914 10 0 FFAEMM CC(C)(C)NS(=O)(=O)c1ccc(-c2nc(C3CC3)cc(=O)[n-]2)s1 ZINC000115371076 508388325 /nfs/dbraw/zinc/38/83/25/508388325.db2.gz JFSLBVKVULXXBH-UHFFFAOYSA-N -1 1 353.469 2.865 10 0 FFAEMM O=C(c1c([O-])cnc2ccccc21)N1CCC(OC[C@@H]2CCCO2)CC1 ZINC000137031028 508733240 /nfs/dbraw/zinc/73/32/40/508733240.db2.gz KCXKYRBYRZAQBG-HNNXBMFYSA-N -1 1 356.422 2.741 10 0 FFAEMM CC1CC(=O)C(=C([O-])c2ccc(I)cc2)C(=O)C1 ZINC000224886947 509363255 /nfs/dbraw/zinc/36/32/55/509363255.db2.gz FMCNPOBMJQVQRV-UHFFFAOYSA-N -1 1 356.159 2.658 10 0 FFAEMM O=S(=O)([N-][C@@H]1CCC[C@@H]2OCC[C@H]21)c1sccc1Br ZINC000246003951 510245060 /nfs/dbraw/zinc/24/50/60/510245060.db2.gz JGGGQKOKUZOJNN-GDPRMGEGSA-N -1 1 366.302 2.747 10 0 FFAEMM CSc1nc(=O)[n-]c(C)c1C(=O)N[C@@H]1CC(C)(C)Oc2ccccc21 ZINC000177776676 510246679 /nfs/dbraw/zinc/24/66/79/510246679.db2.gz JMGXQVIYSZFTAJ-GFCCVEGCSA-N -1 1 359.451 2.832 10 0 FFAEMM C[C@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1nc2ncncc2[n-]1 ZINC000187481314 510292910 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C[C@H]1CC(C[N-]S(=O)(=O)c2sccc2Br)C[C@H](C)O1 ZINC000280934277 511657816 /nfs/dbraw/zinc/65/78/16/511657816.db2.gz CCTMTMWVQALVNR-IUCAKERBSA-N -1 1 368.318 2.993 10 0 FFAEMM CSc1nc(C)c(CCC(=O)NC[C@H]2C[C@@H]2c2ccccc2)c(=O)[n-]1 ZINC000110441322 728531836 /nfs/dbraw/zinc/53/18/36/728531836.db2.gz BENFANMBPJBAKJ-GDBMZVCRSA-N -1 1 357.479 2.653 10 0 FFAEMM Cn1cnc(S(=O)(=O)[N-][C@@H]2CC(C)(C)Oc3ccccc32)c1Cl ZINC000127673952 728706972 /nfs/dbraw/zinc/70/69/72/728706972.db2.gz OLGXQYDYEIUBGF-LLVKDONJSA-N -1 1 355.847 2.654 10 0 FFAEMM COC(=O)c1c(F)ccc(S(=O)(=O)[N-][C@@H](C)c2ccc(C)o2)c1F ZINC000177694570 729143532 /nfs/dbraw/zinc/14/35/32/729143532.db2.gz WHGGJFOAJZXLBC-VIFPVBQESA-N -1 1 359.350 2.692 10 0 FFAEMM CC(C)(O)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c([O-])c-3c2=O)O1 ZINC000059728632 221126236 /nfs/dbraw/zinc/12/62/36/221126236.db2.gz NNBVKGDFOQADTG-MRXNPFEDSA-N -1 1 354.358 2.946 10 0 biogenic,in-vitro FFAEMM Cc1nc(-c2ccc(NC[C@@H](CO)Cc3ccccn3)nc2)[n-]c(=O)c1C ZINC000301524029 258053970 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10 0 FFAEMM COc1ccnc(N2CCC(C(=O)Nc3ccc([O-])c(Cl)c3)CC2)n1 ZINC000171881208 510426534 /nfs/dbraw/zinc/42/65/34/510426534.db2.gz JHFXHHREBDNOFP-UHFFFAOYSA-N -1 1 362.817 2.699 10 0 FFAEMM Cc1csc([C@H]2CN(Cc3cc(=O)oc4cc([O-])ccc34)CCO2)n1 ZINC000195392100 510809580 /nfs/dbraw/zinc/80/95/80/510809580.db2.gz PBPZEXURIPXTFY-MRXNPFEDSA-N -1 1 358.419 2.837 10 0 FFAEMM O=C(c1ccc(Br)c([O-])c1)N1CCC[C@@H]1Cn1ccnc1 ZINC000133652073 728727463 /nfs/dbraw/zinc/72/74/63/728727463.db2.gz CQGLVNCTTDUZEZ-GFCCVEGCSA-N -1 1 350.216 2.656 10 0 FFAEMM C[N-]S(=O)(=O)c1cc(C(=O)N[C@H](C)c2ccc(C(C)(C)C)cc2)co1 ZINC000162910350 728950346 /nfs/dbraw/zinc/95/03/46/728950346.db2.gz DMYXDMVCIQUTDD-GFCCVEGCSA-N -1 1 364.467 2.976 10 0 FFAEMM O=C([N-]S(=O)(=O)CCCC(F)(F)F)c1cn[nH]c1-c1ccsc1 ZINC000187474938 729376778 /nfs/dbraw/zinc/37/67/78/729376778.db2.gz ICRIWHAOYOGFKK-UHFFFAOYSA-N -1 1 367.374 2.540 10 0 FFAEMM CCC1CCC([N-]S(=O)(=O)c2nc(C)n(C)c2Br)CC1 ZINC000313610059 729744617 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Cc1csc([C@@H]2CN(Cc3cc(=O)oc4cc([O-])ccc34)CCO2)n1 ZINC000195392096 510810105 /nfs/dbraw/zinc/81/01/05/510810105.db2.gz PBPZEXURIPXTFY-INIZCTEOSA-N -1 1 358.419 2.837 10 0 FFAEMM CC(C)(C)OC(=O)NCCN1CCCO[C@H](c2ccc(C(=O)[O-])cc2)C1 ZINC000616678044 520087931 /nfs/dbraw/zinc/08/79/31/520087931.db2.gz DIJDXJBWDPRXTI-INIZCTEOSA-N -1 1 364.442 2.673 10 0 FFAEMM O=C([O-])c1ccccc1NC(=O)N1CC2(CN(Cc3ccccc3)C2)C1 ZINC000706216093 969013604 /nfs/dbraw/zinc/01/36/04/969013604.db2.gz RSMXAMOKJLNIPP-UHFFFAOYSA-N -1 1 351.406 2.735 10 0 FFAEMM C[C@@H]1[C@H](C)N(Cc2ccccc2)[C@@H](C)CN1C(=O)N[C@H]1CC=C(C(=O)[O-])C1 ZINC000694899767 976736676 /nfs/dbraw/zinc/73/66/76/976736676.db2.gz NWYSHDYZVXTGRE-GGXPGOJBSA-N -1 1 371.481 2.853 10 0 FFAEMM CC(C)[C@@H]1CN(C(=O)NCCCCC(=O)[O-])CCN1Cc1ccccc1 ZINC000704734843 977248609 /nfs/dbraw/zinc/24/86/09/977248609.db2.gz RXHAAXYNRBATSO-SFHVURJKSA-N -1 1 361.486 2.793 10 0 FFAEMM CC(C)(O)[C@@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c([O-])c-3c2=O)O1 ZINC000059728627 507502999 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2.849 10 0 FFAEMM CCCC(=O)N[C@H]1CCCN(C(=O)c2ccc(Br)c([O-])c2)C1 ZINC000133375326 509152618 /nfs/dbraw/zinc/15/26/18/509152618.db2.gz CDDUPYKXCGXRRR-LBPRGKRZSA-N -1 1 369.259 2.676 10 0 FFAEMM Cc1nc([C@@H](NC(=O)c2cc(F)c(F)c([O-])c2F)c2ccccc2)n[nH]1 ZINC000185791401 509358173 /nfs/dbraw/zinc/35/81/73/509358173.db2.gz VYNOHDHIWLEOCY-AWEZNQCLSA-N -1 1 362.311 2.755 10 0 FFAEMM CC(C)(C)OC(=O)NC[C@H]1CCC[C@@H]1NC(=O)c1c([O-])cccc1F ZINC000126415848 728701806 /nfs/dbraw/zinc/70/18/06/728701806.db2.gz SMWDXMMWDXBLBD-YPMHNXCESA-N -1 1 352.406 2.955 10 0 FFAEMM COc1ccc(C)cc1NC(=O)CN(CCC(=O)[O-])Cc1ccccc1 ZINC000692408897 976448346 /nfs/dbraw/zinc/44/83/46/976448346.db2.gz OROMPPWMFYHLEC-UHFFFAOYSA-N -1 1 356.422 2.919 10 0 FFAEMM CC(C)[C@H]1CN(C(=O)c2csc(C(=O)[O-])n2)CCN1Cc1ccccc1 ZINC000721452527 978109198 /nfs/dbraw/zinc/10/91/98/978109198.db2.gz AQWKZRYFKAAEQW-MRXNPFEDSA-N -1 1 373.478 2.824 10 0 FFAEMM CCOc1ccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[nH]c2=S)cc1 ZINC000100090946 209208910 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CCC[C@@H](NC(=O)c1c(C)nc(C(C)(C)C)[n-]c1=O)C(=O)OC(C)(C)C ZINC000155333666 508979806 /nfs/dbraw/zinc/97/98/06/508979806.db2.gz TVLDPSMVWJUYGP-GFCCVEGCSA-N -1 1 365.474 2.616 10 0 FFAEMM CC(=O)N1CC[C@H](NC(=O)c2ccc([O-])cc2F)c2ccc(F)cc2C1 ZINC000185690604 509305891 /nfs/dbraw/zinc/30/58/91/509305891.db2.gz YBLPPGYFOAZTRU-SFHVURJKSA-N -1 1 360.360 2.894 10 0 FFAEMM Cc1cnc([C@H](C)NC(=O)c2cc(I)ccc2[O-])o1 ZINC000226674721 509402065 /nfs/dbraw/zinc/40/20/65/509402065.db2.gz XRPIIMSRHYGZID-QMMMGPOBSA-N -1 1 372.162 2.784 10 0 FFAEMM O=C(c1c([O-])cnc2ccccc21)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000164719981 509529057 /nfs/dbraw/zinc/52/90/57/509529057.db2.gz SHVRZFGSNUHLOD-GUYCJALGSA-N -1 1 365.433 2.556 10 0 FFAEMM O=C(c1ccc(C(F)(F)F)cc1[O-])N1CCC(Nc2cccnn2)CC1 ZINC000180518027 509962636 /nfs/dbraw/zinc/96/26/36/509962636.db2.gz OXIZFGHDHYHAHX-UHFFFAOYSA-N -1 1 366.343 2.918 10 0 FFAEMM CSc1nc(C)c(CCC(=O)N[C@H]2CCOc3c(C)cccc32)c(=O)[n-]1 ZINC000190610706 510238357 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O=C([O-])c1cccc(NC(=O)N2CC3(CN(Cc4ccccc4)C3)C2)c1 ZINC000706218011 977310733 /nfs/dbraw/zinc/31/07/33/977310733.db2.gz NRYWXGMKOFLRCT-UHFFFAOYSA-N -1 1 351.406 2.735 10 0 FFAEMM COc1ccc(C(=O)Nc2ccc(-c3nc(C)cc(=O)[nH]3)cc2)c([O-])c1 ZINC000102836654 250122658 /nfs/dbraw/zinc/12/26/58/250122658.db2.gz VJKBZMFCJXQWAR-UHFFFAOYSA-N -1 1 351.362 2.712 10 0 FFAEMM CC[C@@H](C)NC(=O)c1ccc2c(c1)n1c([S-])nnc1n(CC(C)C)c2=O ZINC000021730043 220365931 /nfs/dbraw/zinc/36/59/31/220365931.db2.gz GLHUJJYXDXQJTA-LLVKDONJSA-N -1 1 373.482 2.517 10 0 FFAEMM NC(=S)[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000061886942 221135903 /nfs/dbraw/zinc/13/59/03/221135903.db2.gz MTBONRXGPGCYKX-WDSKDSINSA-N -1 1 359.325 2.788 10 0 FFAEMM Cc1ccc(C(=O)C=C([O-])C(=O)Nc2ccc(Br)cn2)cc1 ZINC000100050384 222232482 /nfs/dbraw/zinc/23/24/82/222232482.db2.gz NGWZNBSIWBDQAJ-UHFFFAOYSA-N -1 1 361.195 2.933 10 0 FFAEMM O=S(=O)([N-][C@@H]1COc2ccccc21)c1sccc1Br ZINC000070198917 507610998 /nfs/dbraw/zinc/61/09/98/507610998.db2.gz KEDYHOLTELVOMK-SNVBAGLBSA-N -1 1 360.254 2.923 10 0 FFAEMM CCCc1cc(=O)[n-]c(SCc2nc(=O)c3c4c(sc3[nH]2)CCC4)n1 ZINC000004829013 506396827 /nfs/dbraw/zinc/39/68/27/506396827.db2.gz GPCYVSYFPRLDMI-UHFFFAOYSA-N -1 1 374.491 2.801 10 0 FFAEMM CCn1c([C@H]2CCCN(C(=O)C[C@H](O)c3ccccc3)C2)n[n-]c1=S ZINC000091442615 507986169 /nfs/dbraw/zinc/98/61/69/507986169.db2.gz IKTFGKXITHMASU-GJZGRUSLSA-N -1 1 360.483 2.790 10 0 FFAEMM COC(=O)[C@@H](C)CN(Cc1ccccc1)Cc1nc(=O)c2sccc2[n-]1 ZINC000101549692 508244780 /nfs/dbraw/zinc/24/47/80/508244780.db2.gz QKENGAWBNZVEFA-ZDUSSCGKSA-N -1 1 371.462 2.796 10 0 FFAEMM C[C@H](NC(=O)c1ccc(Br)c([O-])c1)c1nnc2n1CCCC2 ZINC000156367772 508409380 /nfs/dbraw/zinc/40/93/80/508409380.db2.gz RPPBUKGCYNQGDV-VIFPVBQESA-N -1 1 365.231 2.574 10 0 FFAEMM Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N[C@@H]1CCCc2cc(F)ccc21 ZINC000157834519 508619784 /nfs/dbraw/zinc/61/97/84/508619784.db2.gz GDSGGRONGWIBOO-QGZVFWFLSA-N -1 1 368.412 2.515 10 0 FFAEMM O=C(c1ccc(Br)c([O-])c1)N1CCC(Cn2cccn2)CC1 ZINC000162502016 509238445 /nfs/dbraw/zinc/23/84/45/509238445.db2.gz TZBKNFJYBUTMRU-UHFFFAOYSA-N -1 1 364.243 2.904 10 0 FFAEMM CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000248243221 509262956 /nfs/dbraw/zinc/26/29/56/509262956.db2.gz FTWLLCWCOGEAKA-GXSJLCMTSA-N -1 1 369.347 2.607 10 0 FFAEMM CC(=O)N1CC[C@H](NC(=O)c2cc(F)ccc2[O-])c2ccc(F)cc2C1 ZINC000185689708 509305792 /nfs/dbraw/zinc/30/57/92/509305792.db2.gz CAQVMOUDNZPIOI-KRWDZBQOSA-N -1 1 360.360 2.894 10 0 FFAEMM CCC[C@H](NC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl)c1nn[n-]n1 ZINC000176750785 509670146 /nfs/dbraw/zinc/67/01/46/509670146.db2.gz XRDMRBIPUIUQOI-KCJUWKMLSA-N -1 1 358.229 2.931 10 0 FFAEMM CC(C)c1nnc2n1C[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1[O-])CC2 ZINC000180476361 509943940 /nfs/dbraw/zinc/94/39/40/509943940.db2.gz DQQDOCJSQWFTHQ-NSHDSACASA-N -1 1 368.359 2.871 10 0 FFAEMM Cn1ncc2c1[n-]cc(C(=O)N1CC[C@@H](Cc3ccc(F)cc3)C1)c2=O ZINC000182039962 510725529 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