smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc([C@H]2c3c(=O)[nH][n-]c3C[C@](C)(O)[C@@H]2C(=O)OC)ccc1O ZINC000004908617 204173950 /nfs/dbraw/zinc/17/39/50/204173950.db2.gz BZSJGXXUXHBPLL-YEWWUXTCSA-N -1 1 362.382 1.448 40 0 FDABMM O=C([O-])c1ccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@H]2O)cc1 ZINC000077264335 205038080 /nfs/dbraw/zinc/03/80/80/205038080.db2.gz KPGOLUCKWXKVAW-KURKYZTESA-N -1 1 370.405 1.033 40 0 biogenic,in-vitro FDABMM Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c([S-])cc1Cl ZINC000027321118 487692019 /nfs/dbraw/zinc/69/20/19/487692019.db2.gz IKFJHRYQVHARDM-UHFFFAOYSA-N -1 1 374.879 1.571 40 0 FDABMM COc1ccc(CC(=O)N2CCc3c(=O)[n-]c(N4CCCC4)nc3C2)cc1 ZINC000072346937 522223425 /nfs/dbraw/zinc/22/34/25/522223425.db2.gz NVIOEPNBCKVAIG-UHFFFAOYSA-N -1 1 368.437 1.506 40 0 FDABMM CCOc1ccc([C@@H](C)N(C)C(=O)Cc2c(C)nc3[n-]cnn3c2=O)cc1 ZINC000100772093 525216469 /nfs/dbraw/zinc/21/64/69/525216469.db2.gz ZWJROPGZLDQTNR-CYBMUJFWSA-N -1 1 369.425 1.887 40 0 FDABMM CCOC(=O)[C@@H]1[C@@H](c2ccc(N(C)C)cc2)c2c(=O)[nH][n-]c2C[C@]1(C)O ZINC000248319123 537172242 /nfs/dbraw/zinc/17/22/42/537172242.db2.gz PSTXTNUXOQBKLG-QOKNQOGYSA-N -1 1 359.426 1.800 40 0 FDABMM Cc1cc(C)n2ncc(CN3CCO[C@@H](c4nc(C)cc(=O)[n-]4)C3)c2n1 ZINC000257239695 571153403 /nfs/dbraw/zinc/15/34/03/571153403.db2.gz HQJLBZWXINESJT-OAHLLOKOSA-N -1 1 354.414 1.724 40 0 FDABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1 ZINC000257300227 571159558 /nfs/dbraw/zinc/15/95/58/571159558.db2.gz RTOPTJIZTPLSGK-LBPRGKRZSA-N -1 1 351.403 1.511 40 0 FDABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(C(=O)Cc2cccc(F)c2)C1 ZINC000257300227 571159559 /nfs/dbraw/zinc/15/95/59/571159559.db2.gz RTOPTJIZTPLSGK-LBPRGKRZSA-N -1 1 351.403 1.511 40 0 FDABMM CS(=O)(=O)c1cn[n-]c1[C@H]1COCCN1CCc1ccc(F)cc1 ZINC000257331537 571162668 /nfs/dbraw/zinc/16/26/68/571162668.db2.gz XTHPKNIKLFEJGW-CQSZACIVSA-N -1 1 353.419 1.568 40 0 FDABMM CS(=O)(=O)c1c[n-]nc1[C@H]1COCCN1CCc1ccc(F)cc1 ZINC000257331537 571162669 /nfs/dbraw/zinc/16/26/69/571162669.db2.gz XTHPKNIKLFEJGW-CQSZACIVSA-N -1 1 353.419 1.568 40 0 FDABMM CCOc1cc(CNn2cn[n-]c2=S)cc(Cl)c1OCC(N)=O ZINC000008253789 518465144 /nfs/dbraw/zinc/46/51/44/518465144.db2.gz BXKUEVZUPGYSOM-UHFFFAOYSA-N -1 1 357.823 1.601 40 0 FDABMM CN(C)c1ncc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cn1 ZINC000012122368 518588776 /nfs/dbraw/zinc/58/87/76/518588776.db2.gz RUWMUHVVDWYAFH-UHFFFAOYSA-N -1 1 363.425 1.659 40 0 FDABMM Cc1ccc(S(=O)(=O)NCc2cc(=O)[n-]c(-c3ccccn3)n2)cc1C ZINC000019214337 518804240 /nfs/dbraw/zinc/80/42/40/518804240.db2.gz PSORBCVPRRAGAU-UHFFFAOYSA-N -1 1 370.434 1.927 40 0 FDABMM CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)[C@@H]3C[C@H]3C)[n-]c(=O)c2C1 ZINC000247960535 537159474 /nfs/dbraw/zinc/15/94/74/537159474.db2.gz VIPNPUPGAQMCFP-KFNAQCHYSA-N -1 1 358.442 1.796 40 0 FDABMM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1C(=O)CCn1ccnc1 ZINC000257323094 571161924 /nfs/dbraw/zinc/16/19/24/571161924.db2.gz WISUJLOKULBDFF-LBPRGKRZSA-N -1 1 351.432 1.154 40 0 FDABMM Cn1cnnc1SCc1cc(=O)c2c([O-])n(-c3ccccc3)nc2[nH]1 ZINC000017073286 518775498 /nfs/dbraw/zinc/77/54/98/518775498.db2.gz ILDSKVDNBGWPBH-UHFFFAOYSA-N -1 1 354.395 1.428 40 0 FDABMM Cn1cnnc1SCc1cc([O-])c2c(=O)n(-c3ccccc3)nc-2[nH]1 ZINC000017073286 518775508 /nfs/dbraw/zinc/77/55/08/518775508.db2.gz ILDSKVDNBGWPBH-UHFFFAOYSA-N -1 1 354.395 1.428 40 0 FDABMM CN(C)c1ncc(CN2CCc3c(nc(-c4ccccn4)[n-]c3=O)C2)cn1 ZINC000019585550 518820279 /nfs/dbraw/zinc/82/02/79/518820279.db2.gz VHQWRRKBRJKAIK-UHFFFAOYSA-N -1 1 363.425 1.659 40 0 FDABMM O=C1[N-]C(=S)NC1=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000103869014 525378750 /nfs/dbraw/zinc/37/87/50/525378750.db2.gz YSHYNYMXCKGNFJ-RMKNXTFCSA-N -1 1 358.217 1.224 40 0 FDABMM COC(=O)CN1C(=O)N/C(=C/c2ccc([O-])c(Br)c2)C1=O ZINC000109847844 526197345 /nfs/dbraw/zinc/19/73/45/526197345.db2.gz IFASXLYTGITPQJ-WEVVVXLNSA-N -1 1 355.144 1.220 40 0 FDABMM CNC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1 ZINC000223291267 537522791 /nfs/dbraw/zinc/52/27/91/537522791.db2.gz CBNKRCQPPBADTG-NYYWCZLTSA-N -1 1 359.407 1.346 40 0 FDABMM Cc1cnn(CC(=O)N2CCCC[C@H]2c2[n-]ncc2S(C)(=O)=O)c1 ZINC000257277905 571157492 /nfs/dbraw/zinc/15/74/92/571157492.db2.gz NZZBVEWYUCLQTL-LBPRGKRZSA-N -1 1 351.432 1.072 40 0 FDABMM CN1CCN(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)[C@@H](C(N)=O)C1 ZINC000257316453 571161091 /nfs/dbraw/zinc/16/10/91/571161091.db2.gz VFQPSBNBUDGXSQ-GOSISDBHSA-N -1 1 353.422 1.653 40 0 FDABMM CS(=O)(=O)c1cn[n-]c1[C@H]1COCCN1CCOc1ccccc1 ZINC000257325822 571162279 /nfs/dbraw/zinc/16/22/79/571162279.db2.gz WUOIYWDCBLGSJD-CQSZACIVSA-N -1 1 351.428 1.266 40 0 FDABMM CS(=O)(=O)c1c[n-]nc1[C@H]1COCCN1CCOc1ccccc1 ZINC000257325822 571162280 /nfs/dbraw/zinc/16/22/80/571162280.db2.gz WUOIYWDCBLGSJD-CQSZACIVSA-N -1 1 351.428 1.266 40 0 FDABMM N[C@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1 ZINC000252516527 571319794 /nfs/dbraw/zinc/31/97/94/571319794.db2.gz TWTUOGGRWFLNNV-ZMSDIMECSA-N -1 1 361.375 1.137 40 0 FDABMM O=C1CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@@H](CO)N1 ZINC000072321048 205031148 /nfs/dbraw/zinc/03/11/48/205031148.db2.gz SZCNEJCCRUIKFP-NVXWUHKLSA-N -1 1 362.407 1.036 40 0 biogenic,in-vitro FDABMM Cc1cc2nc([C@H](C)NC(=O)c3c(C)cc(C)n(C)c3=O)cc([O-])n2n1 ZINC000100217878 205942198 /nfs/dbraw/zinc/94/21/98/205942198.db2.gz DKUDDQNIKLSMIR-LBPRGKRZSA-N -1 1 355.398 1.550 40 0 FDABMM C=CCN1C(=O)NC(=O)/C(=C\c2cccc(OCC)c2OCC(=O)[O-])C1=O ZINC000006964992 518394502 /nfs/dbraw/zinc/39/45/02/518394502.db2.gz NJXHXRKHVFTJRC-FMIVXFBMSA-N -1 1 374.349 1.197 40 0 FDABMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)c1 ZINC000013582121 518663245 /nfs/dbraw/zinc/66/32/45/518663245.db2.gz DKZBGABNBKMJRJ-UHFFFAOYSA-N -1 1 359.363 1.220 40 0 FDABMM CS(=O)(=O)c1c[n-]nc1C[C@H]1CCCN(C(=O)c2cncs2)C1 ZINC000257250994 571154540 /nfs/dbraw/zinc/15/45/40/571154540.db2.gz JOXRSEWGQYMOJQ-SNVBAGLBSA-N -1 1 354.457 1.365 40 0 FDABMM CS(=O)(=O)c1cn[n-]c1C[C@H]1CCCN(C(=O)c2cncs2)C1 ZINC000257250994 571154541 /nfs/dbraw/zinc/15/45/41/571154541.db2.gz JOXRSEWGQYMOJQ-SNVBAGLBSA-N -1 1 354.457 1.365 40 0 FDABMM O=C(CSc1nccc(=O)[n-]1)Nc1ccc2c(c1)N1CCN=C1S2 ZINC000020494096 518851177 /nfs/dbraw/zinc/85/11/77/518851177.db2.gz YKSGDKRBMSJTKR-UHFFFAOYSA-N -1 1 359.436 1.782 40 0 FDABMM C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(C(=O)c2cccs2)C3)C[C@H](C)O1 ZINC000072346954 522222410 /nfs/dbraw/zinc/22/24/10/522222410.db2.gz FRTBDAVDDOTTMD-TXEJJXNPSA-N -1 1 374.466 1.644 40 0 FDABMM CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1 ZINC000408586681 570566302 /nfs/dbraw/zinc/56/63/02/570566302.db2.gz BJSMLHUCCLWDTM-UHFFFAOYSA-N -1 1 350.396 1.621 40 0 FDABMM CCc1cc(C(=O)N2CCCC[C@@H]2c2[n-]ncc2S(C)(=O)=O)no1 ZINC000257206400 571149855 /nfs/dbraw/zinc/14/98/55/571149855.db2.gz BDFPKFFTLPMTGQ-GFCCVEGCSA-N -1 1 352.416 1.731 40 0 FDABMM CCc1cc(C(=O)N2CCCC[C@@H]2c2n[n-]cc2S(C)(=O)=O)no1 ZINC000257206400 571149856 /nfs/dbraw/zinc/14/98/56/571149856.db2.gz BDFPKFFTLPMTGQ-GFCCVEGCSA-N -1 1 352.416 1.731 40 0 FDABMM Cc1ncsc1C(=O)N1CCC[C@@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257266451 571155910 /nfs/dbraw/zinc/15/59/10/571155910.db2.gz MDBKKOZSYNCZJT-SNVBAGLBSA-N -1 1 354.457 1.598 40 0 FDABMM Cc1ncsc1C(=O)N1CCC[C@@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257266451 571155911 /nfs/dbraw/zinc/15/59/11/571155911.db2.gz MDBKKOZSYNCZJT-SNVBAGLBSA-N -1 1 354.457 1.598 40 0 FDABMM Nc1ccc(S(=O)(=O)[N-]c2ccccc2-c2nc(N)nc(N)n2)cc1 ZINC000001559914 204012741 /nfs/dbraw/zinc/01/27/41/204012741.db2.gz NSQWMHQMQRBAHJ-UHFFFAOYSA-N -1 1 357.399 1.086 40 0 FDABMM COc1ccccc1NC(=O)C([O-])=C1C(=O)Nc2ccccc2[S@]1=O ZINC000005824037 204226985 /nfs/dbraw/zinc/22/69/85/204226985.db2.gz ZXVIFYTUOVPUQV-BZQUYTCOSA-N -1 1 358.375 1.331 40 0 FDABMM CCOc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(Br)c1[O-] ZINC000006958571 518394886 /nfs/dbraw/zinc/39/48/86/518394886.db2.gz YAEJYKFOKNDENW-BAQGIRSFSA-N -1 1 354.160 1.655 40 0 FDABMM CCOC(=O)c1cnc(N2CCN(c3cccc(Cl)c3)CC2)[n-]c1=O ZINC000020636442 518855672 /nfs/dbraw/zinc/85/56/72/518855672.db2.gz SKNFKDKFYYRRAJ-UHFFFAOYSA-N -1 1 362.817 1.927 40 0 FDABMM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc1OC ZINC000032081641 519480339 /nfs/dbraw/zinc/48/03/39/519480339.db2.gz IZFLNASXKKHDBQ-UHFFFAOYSA-N -1 1 350.396 1.912 40 0 FDABMM COc1ncc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cn1 ZINC000072339910 522217537 /nfs/dbraw/zinc/21/75/37/522217537.db2.gz ZGNPHNNXIZXBKW-UHFFFAOYSA-N -1 1 350.382 1.601 40 0 FDABMM O=C([O-])[C@H]1C[C@@H](N2CCOCC2)CCN1C(=O)Cc1ccc(F)cc1 ZINC000096069107 525129156 /nfs/dbraw/zinc/12/91/56/525129156.db2.gz TYAVNVRCUBDYJD-JKSUJKDBSA-N -1 1 350.390 1.145 40 0 FDABMM CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1 ZINC000223278714 568634044 /nfs/dbraw/zinc/63/40/44/568634044.db2.gz NWQMQPOBPRXNKN-UHFFFAOYSA-N -1 1 362.407 1.815 40 0 FDABMM O=C1C(=C2C(=O)[N-]C(=S)NC2=O)c2ccccc2N1Cc1ccccc1 ZINC000409121628 570728497 /nfs/dbraw/zinc/72/84/97/570728497.db2.gz ZAQPLLJGESRAQW-UHFFFAOYSA-N -1 1 363.398 1.518 40 0 FDABMM CN1CCN(Cc2ccc(-c3ccccc3C(=O)[O-])nc2)[C@H](C(N)=O)C1 ZINC000257208405 571150169 /nfs/dbraw/zinc/15/01/69/571150169.db2.gz BMASIRPROWLJHH-KRWDZBQOSA-N -1 1 354.410 1.048 40 0 FDABMM CCc1cc(C(=O)N2CCC[C@@H](c3n[n-]cc3S(C)(=O)=O)C2)on1 ZINC000257254850 571154754 /nfs/dbraw/zinc/15/47/54/571154754.db2.gz KEXUSJZMPKOXPV-SNVBAGLBSA-N -1 1 352.416 1.383 40 0 FDABMM CCc1cc(C(=O)N2CCC[C@@H](c3[n-]ncc3S(C)(=O)=O)C2)on1 ZINC000257254850 571154756 /nfs/dbraw/zinc/15/47/56/571154756.db2.gz KEXUSJZMPKOXPV-SNVBAGLBSA-N -1 1 352.416 1.383 40 0 FDABMM N[C@@]1(C(=O)[O-])[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218160316 206368957 /nfs/dbraw/zinc/36/89/57/206368957.db2.gz TWTUOGGRWFLNNV-ZOBUZTSGSA-N -1 1 361.375 1.137 40 0 FDABMM O=C(C([O-])=C(O)[C@@H](O)C(O)Cc1ccccc1)C(O)Cc1ccccc1 ZINC000112964496 524607156 /nfs/dbraw/zinc/60/71/56/524607156.db2.gz NWXADGGHXYSLSP-MWMYYPIISA-N -1 1 358.390 1.628 40 0 FDABMM CO[C@H]1CC[C@H](C(=O)N2CCc3nc(-c4cnccn4)[n-]c(=O)c3C2)CC1 ZINC000100743184 525216105 /nfs/dbraw/zinc/21/61/05/525216105.db2.gz ZPRDUDWITAIYKK-BETUJISGSA-N -1 1 369.425 1.729 40 0 FDABMM CC(C)n1nccc1C(=O)N1CC[C@@H](c2n[n-]cc2S(C)(=O)=O)C1 ZINC000257229159 571152340 /nfs/dbraw/zinc/15/23/40/571152340.db2.gz FWXHNBMHCKAJME-LLVKDONJSA-N -1 1 351.432 1.220 40 0 FDABMM CC(C)n1nccc1C(=O)N1CC[C@@H](c2[n-]ncc2S(C)(=O)=O)C1 ZINC000257229159 571152343 /nfs/dbraw/zinc/15/23/43/571152343.db2.gz FWXHNBMHCKAJME-LLVKDONJSA-N -1 1 351.432 1.220 40 0 FDABMM CCn1cc(CN2C[C@@H](O)[C@H](Oc3ccc(CC(=O)[O-])cc3)C2)c(C)n1 ZINC000257256961 571155092 /nfs/dbraw/zinc/15/50/92/571155092.db2.gz KNNQYQRLQZKWAB-QZTJIDSGSA-N -1 1 359.426 1.463 40 0 FDABMM O=C([O-])[C@H]1SC2=NC(=O)SC2[C@@H]2c3ccc(O)cc3OC(=O)[C@@H]12 ZINC000004597811 204149726 /nfs/dbraw/zinc/14/97/26/204149726.db2.gz XLLALKBLIJIEGD-MRTMQBJTSA-N -1 1 351.361 1.780 40 0 FDABMM CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(O)c2)c2c(=O)[nH][n-]c2C[C@@]1(C)O 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