smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CCO[C@@H](C)C(=O)NC1CC=CC1 ZINC000160840986 538912989 /nfs/dbraw/zinc/91/29/89/538912989.db2.gz FGXNDGCKZFUTPQ-NSHDSACASA-N 0 0 225.332 2.272 20 70 BEIDRN CO[C@H](C(=O)NC1CC=CC1)c1ccccc1 ZINC000160941202 538913285 /nfs/dbraw/zinc/91/32/85/538913285.db2.gz KUPYHIOBBIDHIT-ZDUSSCGKSA-N 0 0 231.295 2.209 20 70 BEIDRN Cc1cc(C[C@@H](C)NC(=O)CC2CCCC2)[nH]n1 ZINC000161462280 178055373 /nfs/dbraw/zinc/05/53/73/178055373.db2.gz OBDKMHODPLOMLF-SNVBAGLBSA-N 0 0 249.358 2.346 20 70 BEIDRN CCC(CC)NC(=O)NOCc1cccnc1 ZINC000160985651 168380125 /nfs/dbraw/zinc/38/01/25/168380125.db2.gz QUUAPSZMPKTMPF-UHFFFAOYSA-N 0 0 237.303 2.001 20 70 BEIDRN CC[C@@H]1CCC[C@H]1NC(=O)CCCCOC ZINC000159551680 398342104 /nfs/dbraw/zinc/34/21/04/398342104.db2.gz INBRLGFTLZFZNP-VXGBXAGGSA-N 0 0 227.348 2.498 20 70 BEIDRN COc1cc(C)nc(N[C@@H](C)c2ccccn2)n1 ZINC000161089832 343204118 /nfs/dbraw/zinc/20/41/18/343204118.db2.gz XDSAZGCRUSKCTF-JTQLQIEISA-N 0 0 244.298 2.362 20 70 BEIDRN CC(C)CC(=O)N(C)Cc1cccn1C ZINC000160507174 133507647 /nfs/dbraw/zinc/50/76/47/133507647.db2.gz SECQLZOBPFOEHB-UHFFFAOYSA-N 0 0 208.305 2.030 20 70 BEIDRN O=[S@@](Cc1nccs1)c1ccc(O)cc1 ZINC000160657129 323076393 /nfs/dbraw/zinc/07/63/93/323076393.db2.gz FRNOOHJULCZMDU-OAHLLOKOSA-N 0 0 239.321 2.157 20 70 BEIDRN COc1ccc(O)c(C(=O)N2CC=C(C)CC2)c1 ZINC000160229818 187301227 /nfs/dbraw/zinc/30/12/27/187301227.db2.gz RGPNSMQXZURLEF-UHFFFAOYSA-N 0 0 247.294 2.193 20 70 BEIDRN CC(=O)O[C@@H](c1ccccn1)C(F)(F)F ZINC000160458303 187301706 /nfs/dbraw/zinc/30/17/06/187301706.db2.gz LPYADHMMDOMEDZ-QMMMGPOBSA-N 0 0 219.162 2.248 20 70 BEIDRN Cc1cc(N[C@@H](C)c2nc(C(C)C)no2)nn1C ZINC000159581748 345442765 /nfs/dbraw/zinc/44/27/65/345442765.db2.gz VNDNURWCTLCAHR-VIFPVBQESA-N 0 0 249.318 2.408 20 70 BEIDRN C[C@H]1CCC[C@H](C(=O)N(C)Cc2cnn(C)c2)C1 ZINC000160251739 345483870 /nfs/dbraw/zinc/48/38/70/345483870.db2.gz RAZKTZGGWSDYLI-AAEUAGOBSA-N 0 0 249.358 2.205 20 70 BEIDRN CC[C@@H]1CCC[C@@H]1NC(=O)COCC1CC1 ZINC000159807763 345553035 /nfs/dbraw/zinc/55/30/35/345553035.db2.gz DVBDMZVZQBCSMQ-NEPJUHHUSA-N 0 0 225.332 2.108 20 70 BEIDRN CCO[C@H](C)C(=O)N[C@@H]1CCC[C@@H]1CC ZINC000159808828 345553702 /nfs/dbraw/zinc/55/37/02/345553702.db2.gz HRCDNURPHYUWRK-OUAUKWLOSA-N 0 0 213.321 2.106 20 70 BEIDRN CCC(CC)c1cc(C(=O)N(C)C)on1 ZINC000159814323 345554724 /nfs/dbraw/zinc/55/47/24/345554724.db2.gz GQSGICWTCWTARI-UHFFFAOYSA-N 0 0 210.277 2.280 20 70 BEIDRN CCC(=O)N[C@@H](C)c1ccccc1-n1cccn1 ZINC000159872257 345576742 /nfs/dbraw/zinc/57/67/42/345576742.db2.gz UTOQANAGDBGLGV-NSHDSACASA-N 0 0 243.310 2.460 20 70 BEIDRN CN(C(C)(C)C)S(=O)(=O)Cc1ccccc1 ZINC000218613019 345744792 /nfs/dbraw/zinc/74/47/92/345744792.db2.gz ANGVGOGQNYTWJC-UHFFFAOYSA-N 0 0 241.356 2.247 20 70 BEIDRN CC1(Nc2ccc3nccnc3n2)CCC1 ZINC000159973254 345762657 /nfs/dbraw/zinc/76/26/57/345762657.db2.gz DCFMOPUHZYTIEP-UHFFFAOYSA-N 0 0 214.272 2.379 20 70 BEIDRN C[C@@H]1C[C@H](C)CN1C(=O)c1ccncc1F ZINC000161432794 346198552 /nfs/dbraw/zinc/19/85/52/346198552.db2.gz MLJREEMQFMOMFK-DTWKUNHWSA-N 0 0 222.263 2.091 20 70 BEIDRN CC[C@@H]1CCC[C@H]1NC(=O)c1ccc[nH]1 ZINC000159827497 346432216 /nfs/dbraw/zinc/43/22/16/346432216.db2.gz XVIINMHMCHNVTG-NXEZZACHSA-N 0 0 206.289 2.323 20 70 BEIDRN C[C@@H]1CCC[C@H](C(=O)N(C)Cc2cnn(C)c2)C1 ZINC000160251605 346445718 /nfs/dbraw/zinc/44/57/18/346445718.db2.gz RAZKTZGGWSDYLI-YPMHNXCESA-N 0 0 249.358 2.205 20 70 BEIDRN CCc1cnc(CN(C)C[C@@](C)(O)CC)s1 ZINC000161386048 346486866 /nfs/dbraw/zinc/48/68/66/346486866.db2.gz OFAQMQGCHCZXEL-LBPRGKRZSA-N 0 0 242.388 2.298 20 70 BEIDRN CCN(Cc1ccccn1)[C@H](C)c1nnc(C)o1 ZINC000161203050 346479208 /nfs/dbraw/zinc/47/92/08/346479208.db2.gz PJOXIGFBYBEVQL-SNVBAGLBSA-N 0 0 246.314 2.356 20 70 BEIDRN Cc1ccccc1NC(=O)N[C@H]1CC[C@H](O)CC1 ZINC000159724704 179300959 /nfs/dbraw/zinc/30/09/59/179300959.db2.gz MXDFRRRDFXHAKG-TXEJJXNPSA-N 0 0 248.326 2.420 20 70 BEIDRN CCC[C@H](C)CC(=O)N[C@H](C)CC(=O)OCC ZINC000160381316 347857761 /nfs/dbraw/zinc/85/77/61/347857761.db2.gz ZOZRUTGCWITNPX-WDEREUQCSA-N 0 0 243.347 2.271 20 70 BEIDRN C[C@@H](CO)N(C)C(=O)CCCC(C)(C)C ZINC000160530029 349091691 /nfs/dbraw/zinc/09/16/91/349091691.db2.gz XDYHHUOCCGWODO-JTQLQIEISA-N 0 0 215.337 2.042 20 70 BEIDRN CC[C@H]1CCCCCN1C(=O)NCCCOC ZINC000160808777 349326827 /nfs/dbraw/zinc/32/68/27/349326827.db2.gz RQJOLFCHDIBVCV-LBPRGKRZSA-N 0 0 242.363 2.387 20 70 BEIDRN CCC[C@@H](C(=O)N[C@H](C)COC)C(C)C ZINC000160953905 349343319 /nfs/dbraw/zinc/34/33/19/349343319.db2.gz XJALHGPEXQLROK-GHMZBOCLSA-N 0 0 215.337 2.210 20 70 BEIDRN CC1(C)CCC[C@H](NC(=O)N[C@@H]2CCOC2)C1 ZINC000160722902 349313364 /nfs/dbraw/zinc/31/33/64/349313364.db2.gz ZBXSLZXPUUMSEG-WDEREUQCSA-N 0 0 240.347 2.043 20 70 BEIDRN CCOC(=O)C[C@@H](C)NC(=O)c1ccccc1C ZINC000160738616 349315643 /nfs/dbraw/zinc/31/56/43/349315643.db2.gz WTMNKKJIHYZYIC-LLVKDONJSA-N 0 0 249.310 2.067 20 70 BEIDRN CCOC(=O)C[C@H](C)NC(=O)c1ccccc1C ZINC000160738738 349315669 /nfs/dbraw/zinc/31/56/69/349315669.db2.gz WTMNKKJIHYZYIC-NSHDSACASA-N 0 0 249.310 2.067 20 70 BEIDRN CCOC[C@@H](C)N[C@@H](C)c1cscn1 ZINC000161186767 349391228 /nfs/dbraw/zinc/39/12/28/349391228.db2.gz OCMNTTUSPKLXKG-BDAKNGLRSA-N 0 0 214.334 2.219 20 70 BEIDRN CCc1nnc(C[N@@H+]2C[C@@H](C)[C@H]3CCCC[C@@H]32)[nH]1 ZINC000161232997 349404792 /nfs/dbraw/zinc/40/47/92/349404792.db2.gz YNPWIRTWCNVAQD-UTUOFQBUSA-N 0 0 248.374 2.378 20 70 BEIDRN CCOC(=O)[C@@H](SCCO)c1ccccc1 ZINC000217697170 350069526 /nfs/dbraw/zinc/06/95/26/350069526.db2.gz AHGLHXXKHIKXJL-NSHDSACASA-N 0 0 240.324 2.016 20 70 BEIDRN Cc1noc([C@H]2CCN2C(=O)OC(C)(C)C)n1 ZINC000218765692 350103668 /nfs/dbraw/zinc/10/36/68/350103668.db2.gz BXQDQZSVTQQIEP-MRVPVSSYSA-N 0 0 239.275 2.060 20 70 BEIDRN Cc1nc(NC(=O)[C@H]2CCCCO2)sc1C ZINC000159984660 180012587 /nfs/dbraw/zinc/01/25/87/180012587.db2.gz SUZRBKAXCWZNKC-SECBINFHSA-N 0 0 240.328 2.268 20 70 BEIDRN Cc1[nH]c(=O)ccc1C(=O)N[C@@H]1CCC[C@@H]1C ZINC000161441104 180026492 /nfs/dbraw/zinc/02/64/92/180026492.db2.gz AGNWSMHAEMAFPF-GZMMTYOYSA-N 0 0 234.299 2.014 20 70 BEIDRN Cc1[nH]c(=O)ccc1C(=O)N[C@@H]1CCC[C@H]1C ZINC000161441313 180027643 /nfs/dbraw/zinc/02/76/43/180027643.db2.gz AGNWSMHAEMAFPF-LDYMZIIASA-N 0 0 234.299 2.014 20 70 BEIDRN Cc1nccc(N[C@@H]2CCOC(C)(C)C2)n1 ZINC000160663127 180203497 /nfs/dbraw/zinc/20/34/97/180203497.db2.gz CFHDEYGIRYIGIR-SNVBAGLBSA-N 0 0 221.304 2.155 20 70 BEIDRN Cc1ccc(C(=O)N(C)Cc2cccn2C)o1 ZINC000160752013 350714681 /nfs/dbraw/zinc/71/46/81/350714681.db2.gz DMSMHBCKCIODRB-UHFFFAOYSA-N 0 0 232.283 2.199 20 70 BEIDRN Cc1cccc([C@H](C)C(=O)Nc2cn[nH]c2)c1 ZINC000159773995 350998535 /nfs/dbraw/zinc/99/85/35/350998535.db2.gz HAZHKEBRMSQQKE-JTQLQIEISA-N 0 0 229.283 2.460 20 70 BEIDRN COC(=O)c1cccc(N[C@@H](C)[C@@H](C)OC)c1 ZINC000161152724 363199465 /nfs/dbraw/zinc/19/94/65/363199465.db2.gz PKORQIPWEONHDU-VHSXEESVSA-N 0 0 237.299 2.309 20 70 BEIDRN CC(C)C[C@@H](CO)NC(=O)C[C@H]1CC[C@@H](C)C1 ZINC000161154426 363202340 /nfs/dbraw/zinc/20/23/40/363202340.db2.gz XCWXOCQRWOXING-AGIUHOORSA-N 0 0 241.375 2.336 20 70 BEIDRN COc1cccnc1NCc1nccs1 ZINC000159445112 538108276 /nfs/dbraw/zinc/10/82/76/538108276.db2.gz GAHBHOMOKPWKLZ-UHFFFAOYSA-N 0 0 221.285 2.159 20 70 BEIDRN CC(C)CSCCCNC(=O)c1cocn1 ZINC000160842769 187988218 /nfs/dbraw/zinc/98/82/18/187988218.db2.gz PEYNBRSJBYZCGA-UHFFFAOYSA-N 0 0 242.344 2.184 20 70 BEIDRN CC(C)COCCN[C@@H](C)c1cscn1 ZINC000161175256 538110710 /nfs/dbraw/zinc/11/07/10/538110710.db2.gz GWPUPGHNRGOXLX-JTQLQIEISA-N 0 0 228.361 2.466 20 70 BEIDRN C[C@@H](Nc1ccnc(N(C)C)n1)C1CCC1 ZINC000160064613 538111522 /nfs/dbraw/zinc/11/15/22/538111522.db2.gz YRMRUEFTMPXOSH-SECBINFHSA-N 0 0 220.320 2.143 20 70 BEIDRN FC(F)(F)c1ccc(N[C@@H]2CCSC2)nn1 ZINC000218046400 180893779 /nfs/dbraw/zinc/89/37/79/180893779.db2.gz MSKLOFBQRYSNFM-ZCFIWIBFSA-N 0 0 249.261 2.413 20 70 BEIDRN Fc1cccc(NCc2nnc3n2CCCC3)c1 ZINC000217317660 181001939 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