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)(C)OC(=O)c1nn[n-]c1CCC[NH3+] ZINC000685953962 538898789 /nfs/dbraw/zinc/89/87/89/538898789.db2.gz QWUGTENLUJMTDX-UHFFFAOYSA-N 0 3 226.280 0.651 10 0 BCAEHN CC(C)(C)OC(=O)c1[n-]nnc1CCC[NH3+] ZINC000685953962 538898790 /nfs/dbraw/zinc/89/87/90/538898790.db2.gz QWUGTENLUJMTDX-UHFFFAOYSA-N 0 3 226.280 0.651 10 0 BCAEHN CC(C)(C)OC(=O)c1n[n-]nc1CCC[NH3+] ZINC000685953962 538898792 /nfs/dbraw/zinc/89/87/92/538898792.db2.gz QWUGTENLUJMTDX-UHFFFAOYSA-N 0 3 226.280 0.651 10 0 BCAEHN COC(=O)c1nn[n-]c1[C@@H]1CC[NH2+]C[C@@H]1C ZINC000685954834 538899601 /nfs/dbraw/zinc/89/96/01/538899601.db2.gz VLSCJODRZPGRFS-NKWVEPMBSA-N 0 3 224.264 0.304 10 0 BCAEHN COC(=O)c1n[n-]nc1[C@@H]1CC[NH2+]C[C@@H]1C ZINC000685954834 538899602 /nfs/dbraw/zinc/89/96/02/538899602.db2.gz VLSCJODRZPGRFS-NKWVEPMBSA-N 0 3 224.264 0.304 10 0 BCAEHN COC(=O)c1nn[n-]c1[C@@H]1CCC[NH2+]C1 ZINC000685954950 538899697 /nfs/dbraw/zinc/89/96/97/538899697.db2.gz WNRKAAVJNFKKHA-ZCFIWIBFSA-N 0 3 210.237 0.058 10 0 BCAEHN COC(=O)c1[n-]nnc1[C@@H]1CCC[NH2+]C1 ZINC000685954950 538899698 /nfs/dbraw/zinc/89/96/98/538899698.db2.gz WNRKAAVJNFKKHA-ZCFIWIBFSA-N 0 3 210.237 0.058 10 0 BCAEHN COC(=O)c1nn[n-]c1[C@H]1CC[NH2+]C[C@@H]1C ZINC000685954830 538899802 /nfs/dbraw/zinc/89/98/02/538899802.db2.gz VLSCJODRZPGRFS-BQBZGAKWSA-N 0 3 224.264 0.304 10 0 BCAEHN COC(=O)c1n[n-]nc1[C@H]1CC[NH2+]C[C@@H]1C ZINC000685954830 538899803 /nfs/dbraw/zinc/89/98/03/538899803.db2.gz VLSCJODRZPGRFS-BQBZGAKWSA-N 0 3 224.264 0.304 10 0 BCAEHN CC(C)N1CC[C@@H](N2CC[C@H](CCO)C2)C1=O ZINC000336698232 187320831 /nfs/dbraw/zinc/32/08/31/187320831.db2.gz KIZZXLDEZVMKJS-VXGBXAGGSA-N 0 3 240.347 0.700 10 0 BCAEHN CC(C)[C@]1(CO)C[C@H]1CN1CCN(C)CC1 ZINC000685961429 538908419 /nfs/dbraw/zinc/90/84/19/538908419.db2.gz RLUMJXXIBWWEEA-QWHCGFSZSA-N 0 3 226.364 0.888 10 0 BCAEHN Cc1cccc(CNC(=O)[C@H]2C[C@H](F)CN2)n1 ZINC000188725198 398145725 /nfs/dbraw/zinc/14/57/25/398145725.db2.gz HXIGSRJDWLZMPT-GXSJLCMTSA-N 0 3 237.278 0.706 10 0 BCAEHN CN[C@H](C)C(=O)NCCc1nccs1 ZINC000063135434 349500102 /nfs/dbraw/zinc/50/01/02/349500102.db2.gz AZULACIQDUGZLO-SSDOTTSWSA-N 0 3 213.306 0.410 10 0 BCAEHN C[C@@H]1CN[C@@](C)([C@@H]2CNCCO2)S1 ZINC000575516828 398176244 /nfs/dbraw/zinc/17/62/44/398176244.db2.gz DLCWDDSELWVQPL-HRDYMLBCSA-N 0 3 202.323 0.416 10 0 BCAEHN CN(Cc1ccccn1)C(=O)[C@H]1CNCCOC1 ZINC000649354207 398167164 /nfs/dbraw/zinc/16/71/64/398167164.db2.gz PRUNWNYEVIBMMN-NSHDSACASA-N 0 3 249.314 0.276 10 0 BCAEHN C[C@@H]1C[C@]2(NCCc3nc[nH]c32)[C@@H](C)O1 ZINC000400387450 398196549 /nfs/dbraw/zinc/19/65/49/398196549.db2.gz IYSIYGNIIPOFHA-XLDPMVHQSA-N 0 3 207.277 0.948 10 0 BCAEHN CO[C@H](CN)C(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000261541926 536555750 /nfs/dbraw/zinc/55/57/50/536555750.db2.gz MPWGKYIVTJISAK-OUAUKWLOSA-N 0 3 242.319 0.130 10 0 BCAEHN Cc1cc([C@H]2CCCN2C(=O)CN)on1 ZINC000037820273 178265828 /nfs/dbraw/zinc/26/58/28/178265828.db2.gz AOVRUAWFCFSAPC-MRVPVSSYSA-N 0 3 209.249 0.605 10 0 BCAEHN COC[C@H](C)NC(=O)[C@H]1NCC1(C)C ZINC000379972485 398243509 /nfs/dbraw/zinc/24/35/09/398243509.db2.gz BUQZVSRLVLZKJI-JGVFFNPUSA-N 0 3 200.282 0.136 10 0 BCAEHN Cc1cc(CN[C@@H]2CCCN(CCO)C2)on1 ZINC000395029709 398248197 /nfs/dbraw/zinc/24/81/97/398248197.db2.gz GSOZFSMRSPKRQL-LLVKDONJSA-N 0 3 239.319 0.529 10 0 BCAEHN COC(=O)c1nn[n-]c1C1CC[NH2+]CC1 ZINC000231930822 538953549 /nfs/dbraw/zinc/95/35/49/538953549.db2.gz HDTHKKFTWQLKPE-UHFFFAOYSA-N 0 3 210.237 0.058 10 0 BCAEHN COC(=O)c1n[n-]nc1C1CC[NH2+]CC1 ZINC000231930822 538953551 /nfs/dbraw/zinc/95/35/51/538953551.db2.gz HDTHKKFTWQLKPE-UHFFFAOYSA-N 0 3 210.237 0.058 10 0 BCAEHN C[C@@H]1CC(NC(=O)[C@H]2C[C@H](F)CN2)C[C@@H](C)O1 ZINC000188991901 346853493 /nfs/dbraw/zinc/85/34/93/346853493.db2.gz POCZMCUBLFRWJW-SDNRWEOFSA-N 0 3 244.310 0.759 10 0 BCAEHN CCC[S@@](=O)N1CCNC[C@@H](C)C1 ZINC000306644153 361831568 /nfs/dbraw/zinc/83/15/68/361831568.db2.gz YQVNNFRZYWYQNV-NOZJJQNGSA-N 0 3 204.339 0.601 10 0 BCAEHN Cn1nccc1CN[C@@H]1CCC[C@H](O)C1 ZINC000037166234 538961606 /nfs/dbraw/zinc/96/16/06/538961606.db2.gz BFUCXWAMCWJTMI-KOLCDFICSA-N 0 3 209.293 0.813 10 0 BCAEHN C[C@H]1CCC[C@@](N)(C(=O)NCCO)C1 ZINC000070903715 361877716 /nfs/dbraw/zinc/87/77/16/361877716.db2.gz ZOXUWVTWFOVRPN-WPRPVWTQSA-N 0 3 200.282 0.003 10 0 BCAEHN COC(=O)c1ccc(CN[C@@H]2C[C@H]2CO)[nH]1 ZINC000309651403 342776168 /nfs/dbraw/zinc/77/61/68/342776168.db2.gz OEAVFXGQAZFJSO-OIBJUYFYSA-N 0 3 224.260 0.272 10 0 BCAEHN NC[C@@H](F)[C@](O)(C1CC1)C(F)(F)F ZINC000149655656 342793731 /nfs/dbraw/zinc/79/37/31/342793731.db2.gz QSIRDJVWZIYUDC-PHDIDXHHSA-N 0 3 201.163 0.987 10 0 BCAEHN CCc1nn(C)cc1CN[C@@H]1C[C@H]1CO ZINC000378730386 538973705 /nfs/dbraw/zinc/97/37/05/538973705.db2.gz WMHFLAUTNYKYCZ-GZMMTYOYSA-N 0 3 209.293 0.453 10 0 BCAEHN Cc1nc([C@@H]2NC(=O)CC[C@@H]2N)cs1 ZINC000126970313 342807718 /nfs/dbraw/zinc/80/77/18/342807718.db2.gz FAJMOPKZMOSKJL-IMTBSYHQSA-N 0 3 211.290 0.730 10 0 BCAEHN CCc1nc2n(n1)C[C@@H](NC1CSC1)CC2 ZINC000381697241 539005760 /nfs/dbraw/zinc/00/57/60/539005760.db2.gz HUKFQIWBSYYTHJ-QMMMGPOBSA-N 0 3 238.360 0.860 10 0 BCAEHN CCN1C[C@H](N[C@H](C)CS(C)(=O)=O)[C@@H](C)C1 ZINC000381742777 539006380 /nfs/dbraw/zinc/00/63/80/539006380.db2.gz PGVCXTFDPXABOF-AXFHLTTASA-N 0 3 248.392 0.349 10 0 BCAEHN CCN1C[C@H](NCc2ncnn2C)[C@@H](C)C1 ZINC000390459319 539022342 /nfs/dbraw/zinc/02/23/42/539022342.db2.gz FDMUEOWLQYSYSE-UWVGGRQHSA-N 0 3 223.324 0.245 10 0 BCAEHN COC[C@@H](C)NCC(=O)N1CCC[C@H](C)C1 ZINC000390618194 539026820 /nfs/dbraw/zinc/02/68/20/539026820.db2.gz HOWIWWCKJXFMII-WDEREUQCSA-N 0 3 228.336 0.869 10 0 BCAEHN CCc1nccn1[C@H](C)[C@H](NC)C(N)=O ZINC000710717102 539028265 /nfs/dbraw/zinc/02/82/65/539028265.db2.gz GFIUQXFEVZQYEI-APPZFPTMSA-N 0 3 210.281 0.080 10 0 BCAEHN CCCN[C@@H](C(N)=O)[C@@H](C)n1cccn1 ZINC000710719819 539028309 /nfs/dbraw/zinc/02/83/09/539028309.db2.gz PNFBXUOUIYLVPG-RKDXNWHRSA-N 0 3 210.281 0.298 10 0 BCAEHN CN1CCCN(c2ccc(N)cc2CO)CC1 ZINC000144015759 361989149 /nfs/dbraw/zinc/98/91/49/361989149.db2.gz AZXZYOFQQRSPAL-UHFFFAOYSA-N 0 3 235.331 0.903 10 0 BCAEHN C[C@H]1OCC[C@]1(NC1CCCC1)C(N)=O ZINC000134418889 342841569 /nfs/dbraw/zinc/84/15/69/342841569.db2.gz IYLQVGRUIMKPER-LDYMZIIASA-N 0 3 212.293 0.552 10 0 BCAEHN CN(C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1O ZINC000059773946 342862470 /nfs/dbraw/zinc/86/24/70/342862470.db2.gz VYJCQLFIOYWZQH-DTWKUNHWSA-N 0 3 230.308 0.528 10 0 BCAEHN c1nnsc1CN1CCN2CCC[C@@H]2C1 ZINC000308927273 342877101 /nfs/dbraw/zinc/87/71/01/342877101.db2.gz QIOGZKNFTHGLPX-SECBINFHSA-N 0 3 224.333 0.818 10 0 BCAEHN CN[C@H](C)C(=O)N[C@@H]1C[C@@H](OC)C1(C)C ZINC000234431672 342925348 /nfs/dbraw/zinc/92/53/48/342925348.db2.gz NSGSPSCGEDGDFA-IWSPIJDZSA-N 0 3 214.309 0.524 10 0 BCAEHN CC[C@@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000038097050 398335983 /nfs/dbraw/zinc/33/59/83/398335983.db2.gz QZLXOABSXAFXNW-DTWKUNHWSA-N 0 3 200.282 0.409 10 0 BCAEHN CC[C@@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000038097052 398336011 /nfs/dbraw/zinc/33/60/11/398336011.db2.gz QZLXOABSXAFXNW-RKDXNWHRSA-N 0 3 200.282 0.409 10 0 BCAEHN CC(C)[C@@H](N)C(=O)NCC[C@H]1CCCO1 ZINC000038096912 398336024 /nfs/dbraw/zinc/33/60/24/398336024.db2.gz TXXAMQUZURZCSZ-NXEZZACHSA-N 0 3 214.309 0.655 10 0 BCAEHN CCC[C@H](N)C(=O)N(C)CC(=O)N1CCCC1 ZINC000037818232 398334636 /nfs/dbraw/zinc/33/46/36/398334636.db2.gz AJHLIAPMGJLXBK-JTQLQIEISA-N 0 3 241.335 0.195 10 0 BCAEHN Cc1n[nH]cc1CN1CCO[C@@H](CN(C)C)C1 ZINC000128221366 398339770 /nfs/dbraw/zinc/33/97/70/398339770.db2.gz AJNGCVLBKVLOFM-LBPRGKRZSA-N 0 3 238.335 0.481 10 0 BCAEHN NC(=S)CCN1CCO[C@H]2CCC[C@@H]21 ZINC000043425446 343066938 /nfs/dbraw/zinc/06/69/38/343066938.db2.gz BQFBXWOFXCAFGN-IUCAKERBSA-N 0 3 214.334 0.916 10 0 BCAEHN O=C(Nc1nccc(Cl)n1)[C@H]1CCN1 ZINC000306665556 362022011 /nfs/dbraw/zinc/02/20/11/362022011.db2.gz UDDBJVOCEBYVOI-RXMQYKEDSA-N 0 3 212.640 0.430 10 0 BCAEHN CN[C@H](C)C(=O)NCCOCC(F)(F)F ZINC000082627848 362070747 /nfs/dbraw/zinc/07/07/47/362070747.db2.gz RREDAFQYDCDMSM-ZCFIWIBFSA-N 0 3 228.214 0.289 10 0 BCAEHN NC(=O)[C@H]1CN(Cc2ccccc2)CC[C@@H]1O ZINC000142509981 343109280 /nfs/dbraw/zinc/10/92/80/343109280.db2.gz SWAHHZAITJEBED-RYUDHWBXSA-N 0 3 234.299 0.355 10 0 BCAEHN NC(=O)[C@H]1CN(Cc2ccccc2)CC[C@H]1O ZINC000142509496 343109591 /nfs/dbraw/zinc/10/95/91/343109591.db2.gz SWAHHZAITJEBED-NWDGAFQWSA-N 0 3 234.299 0.355 10 0 BCAEHN CCC[C@@H](N)C(=O)N1CCC[C@H](C(=O)OC)C1 ZINC000236906644 343115012 /nfs/dbraw/zinc/11/50/12/343115012.db2.gz XZEKTEWTKQKXBK-VHSXEESVSA-N 0 3 242.319 0.525 10 0 BCAEHN COC(=O)/C=C/C(=O)OC[C@H](C)N(C)C ZINC000143550871 343125688 /nfs/dbraw/zinc/12/56/88/343125688.db2.gz KSXRKBMKLRCRMC-GJIOHYHPSA-N 0 3 215.249 0.209 10 0 BCAEHN CC[C@H](C(N)=S)N1CCO[C@H](C)C1 ZINC000043539381 343131996 /nfs/dbraw/zinc/13/19/96/343131996.db2.gz CAMLQZGFKGIPNH-HTQZYQBOSA-N 0 3 202.323 0.772 10 0 BCAEHN CN(C)[C@@H]1CCN(C(=O)c2cnccc2N)C1 ZINC000127697540 343178983 /nfs/dbraw/zinc/17/89/83/343178983.db2.gz BKMYYCJJDDGSHG-SECBINFHSA-N 0 3 234.303 0.440 10 0 BCAEHN CC[C@@H](N)C(=O)N1C[C@@H]2CCCCN2C[C@@H]1C ZINC000094447103 343156082 /nfs/dbraw/zinc/15/60/82/343156082.db2.gz MYKPOFHKNQWAPD-SDDRHHMPSA-N 0 3 239.363 0.809 10 0 BCAEHN CC(C)C[C@H](CNC1COC1)N1CCOCC1 ZINC000158707174 259357047 /nfs/dbraw/zinc/35/70/47/259357047.db2.gz XDKSCDSJURGTIE-CYBMUJFWSA-N 0 3 242.363 0.722 10 0 BCAEHN CCC[C@@H](N)C(=O)N[C@@H](C)C(=O)N1CCCC1 ZINC000135194580 343193067 /nfs/dbraw/zinc/19/30/67/343193067.db2.gz ZKHSOHYFJRJUDF-VHSXEESVSA-N 0 3 241.335 0.241 10 0 BCAEHN c1nc2c(c(NC[C@@H]3CNCCO3)n1)CCC2 ZINC000134266102 343193741 /nfs/dbraw/zinc/19/37/41/343193741.db2.gz GOMMVKPBRIEDLA-VIFPVBQESA-N 0 3 234.303 0.366 10 0 BCAEHN CN(C[C@H]1CCCO1)C[C@@H]1CNCCO1 ZINC000043802663 488208282 /nfs/dbraw/zinc/20/82/82/488208282.db2.gz XZLKAQQXDAOYEH-MNOVXSKESA-N 0 3 214.309 0.086 10 0 BCAEHN CCN1CCC[C@H]1CNC(=O)n1ccnc1 ZINC000032628611 343239004 /nfs/dbraw/zinc/23/90/04/343239004.db2.gz UZOJRKIEBJHXSL-JTQLQIEISA-N 0 3 222.292 0.925 10 0 BCAEHN COCCNCCNc1ncc(C)cn1 ZINC000215524309 136277743 /nfs/dbraw/zinc/27/77/43/136277743.db2.gz HUSLTTBNCRUMDC-UHFFFAOYSA-N 0 3 210.281 0.433 10 0 BCAEHN COC(=O)[C@H](C)CN(C)[C@@H]1CCOC1 ZINC000069624658 343286273 /nfs/dbraw/zinc/28/62/73/343286273.db2.gz YJCGGYFCWXGBHL-RKDXNWHRSA-N 0 3 201.266 0.516 10 0 BCAEHN C[C@@H](N[C@H](C)c1cccs1)C(=O)NC(N)=O ZINC000035138591 343286413 /nfs/dbraw/zinc/28/64/13/343286413.db2.gz QGGWBRUYZIDELV-RNFRBKRXSA-N 0 3 241.316 0.982 10 0 BCAEHN C[C@@H]1C(C(N)=O)C(=O)OC12CCCCC2 ZINC000238453429 343257220 /nfs/dbraw/zinc/25/72/20/343257220.db2.gz JVHAXENLFFMZJO-HTQZYQBOSA-N 0 3 211.261 0.984 10 0 BCAEHN CC(C)N(C)S(=O)(=O)[C@@H]1CCCNC1 ZINC000019475766 187252732 /nfs/dbraw/zinc/25/27/32/187252732.db2.gz IHWXPNHSJFLDGN-SECBINFHSA-N 0 3 220.338 0.408 10 0 BCAEHN CC(C)N(C)S(=O)(=O)[C@H]1CCCNC1 ZINC000019475768 187252856 /nfs/dbraw/zinc/25/28/56/187252856.db2.gz IHWXPNHSJFLDGN-VIFPVBQESA-N 0 3 220.338 0.408 10 0 BCAEHN C[C@@H]1C[C@H]1NCc1cnc(N(C)C)n1C ZINC000069718046 343290211 /nfs/dbraw/zinc/29/02/11/343290211.db2.gz RAMNUJUPQFTTTN-PSASIEDQSA-N 0 3 208.309 0.984 10 0 BCAEHN CC(=O)N1CCN(C[C@H](N)c2ccccc2)CC1 ZINC000023071868 187255153 /nfs/dbraw/zinc/25/51/53/187255153.db2.gz YXGBJRGEFXPJGQ-AWEZNQCLSA-N 0 3 247.342 0.851 10 0 BCAEHN CC(C)(C)[C@@H](N)C(=O)N[C@@H]1CCOC1 ZINC000157772049 343363629 /nfs/dbraw/zinc/36/36/29/343363629.db2.gz KTMQVDMQURPQKE-SFYZADRCSA-N 0 3 200.282 0.265 10 0 BCAEHN C[C@H]1CN(C(=O)C2(N)CCOCC2)CC[C@@H]1C ZINC000166226802 136314446 /nfs/dbraw/zinc/31/44/46/136314446.db2.gz JGCSSUOJYVIMMO-QWRGUYRKSA-N 0 3 240.347 0.999 10 0 BCAEHN C[C@H](N)C(=O)N1CC(F)(F)C(F)(F)C1 ZINC000038867336 343407968 /nfs/dbraw/zinc/40/79/68/343407968.db2.gz VLHCODZJFPRYCX-BYPYZUCNSA-N 0 3 214.162 0.446 10 0 BCAEHN Cc1ncsc1CNC(=O)[C@H]1C[C@H](F)CN1 ZINC000335684782 136329837 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10 0 BCAEHN Cn1cc([C@@H]2CCCN2C(=O)CNC2CC2)cn1 ZINC000154650914 487722779 /nfs/dbraw/zinc/72/27/79/487722779.db2.gz NOUIHWZPKOPRRM-LBPRGKRZSA-N 0 3 248.330 0.836 10 0 BCAEHN Cc1ccc(NC(=O)[C@H]2CNCCOC2)c(C)n1 ZINC000649301713 487728380 /nfs/dbraw/zinc/72/83/80/487728380.db2.gz PWVOEZBISYIYEM-NSHDSACASA-N 0 3 249.314 0.873 10 0 BCAEHN CCN1CC[C@H](Nc2ncnc3c2ncn3C)C1 ZINC000665752110 487761445 /nfs/dbraw/zinc/76/14/45/487761445.db2.gz KYNBHFNRQWMHHT-VIFPVBQESA-N 0 3 246.318 0.869 10 0 BCAEHN C[C@@H](O)CCNC[C@H](O)C(F)(F)F ZINC000082996436 487769392 /nfs/dbraw/zinc/76/93/92/487769392.db2.gz FVRLEGUQCBVTSD-RITPCOANSA-N 0 3 201.188 0.270 10 0 BCAEHN O=C(CNC1CC1)NC[C@@H]1CCCC[C@@H]1O ZINC000082995168 487769766 /nfs/dbraw/zinc/76/97/66/487769766.db2.gz UVLMDSCMMOJSDE-ONGXEEELSA-N 0 3 226.320 0.406 10 0 BCAEHN CN[C@@H](C)C(=O)N1C[C@H]2CCCCN2C[C@@H]1C ZINC000227410672 487859085 /nfs/dbraw/zinc/85/90/85/487859085.db2.gz QFVFJEUSZMZVSU-SDDRHHMPSA-N 0 3 239.363 0.680 10 0 BCAEHN CCOCCCn1cc(C(C)(C)N)nn1 ZINC000083552983 487919779 /nfs/dbraw/zinc/91/97/79/487919779.db2.gz DAQPRCBZYAHXLM-UHFFFAOYSA-N 0 3 212.297 0.899 10 0 BCAEHN C[C@@H](O)C1CCN(C[C@@H]2CNCCO2)CC1 ZINC000235300558 487940663 /nfs/dbraw/zinc/94/06/63/487940663.db2.gz RHSMZNAEMATHNN-PWSUYJOCSA-N 0 3 228.336 0.068 10 0 BCAEHN c1ccc(CN2CC[C@@H]3OCCN[C@@H]3C2)nc1 ZINC000404066774 323104721 /nfs/dbraw/zinc/10/47/21/323104721.db2.gz BEUSYQAHNQLNNA-OLZOCXBDSA-N 0 3 233.315 0.644 10 0 BCAEHN CS(=O)(=O)c1ccc([C@]2(N)CCOC2)cc1 ZINC000309178835 323196612 /nfs/dbraw/zinc/19/66/12/323196612.db2.gz DUEGGTQFEUMKBM-NSHDSACASA-N 0 3 241.312 0.664 10 0 BCAEHN Cc1cnccc1CN1CC[C@@H]2OCCN[C@H]2C1 ZINC000530225628 323218925 /nfs/dbraw/zinc/21/89/25/323218925.db2.gz OVLSNHZILCWGHT-KBPBESRZSA-N 0 3 247.342 0.953 10 0 BCAEHN C[C@@H]1CCN[C@@H](C(=O)NC[C@@H](O)C(C)(C)C)C1 ZINC000324288099 323226549 /nfs/dbraw/zinc/22/65/49/323226549.db2.gz ADNBXLWEUKENBY-GMTAPVOTSA-N 0 3 242.363 0.898 10 0 BCAEHN CC[C@H](C)[C@@H](N)C(=O)N1CC[C@@H](NC(C)=O)C1 ZINC000229782445 487960586 /nfs/dbraw/zinc/96/05/86/487960586.db2.gz BQIOOVCFHSLEII-JMJZKYOTSA-N 0 3 241.335 0.097 10 0 BCAEHN COC(=O)C[C@H](C)C(=O)N1CC[C@@H](N(C)C)C1 ZINC000130456176 325053181 /nfs/dbraw/zinc/05/31/81/325053181.db2.gz QWLXKQHNEJSEDI-VHSXEESVSA-N 0 3 242.319 0.348 10 0 BCAEHN C[C@@H](O)CCNCc1ccnc(N(C)C)n1 ZINC000134795110 325376974 /nfs/dbraw/zinc/37/69/74/325376974.db2.gz IGPCDEANPLKHLQ-SECBINFHSA-N 0 3 224.308 0.403 10 0 BCAEHN COC(=O)CCCN1CC[C@@H]2OCCN[C@H]2C1 ZINC000404187312 325921471 /nfs/dbraw/zinc/92/14/71/325921471.db2.gz GLFGLLCKCHZPOR-QWRGUYRKSA-N 0 3 242.319 0.002 10 0 BCAEHN C[C@@H]1C[C@H]1CNC(=O)C(C)(C)N1CCNCC1 ZINC000156872999 326246428 /nfs/dbraw/zinc/24/64/28/326246428.db2.gz DOPLRIATCNRPIQ-MNOVXSKESA-N 0 3 239.363 0.442 10 0 BCAEHN C[C@@H]1C[C@@H]1CNC(=O)C(C)(C)N1CCNCC1 ZINC000156872716 326246459 /nfs/dbraw/zinc/24/64/59/326246459.db2.gz DOPLRIATCNRPIQ-GHMZBOCLSA-N 0 3 239.363 0.442 10 0 BCAEHN C[C@H]1OCC[C@@H]1NC(=O)[C@H](N)Cc1ccccc1 ZINC000134257481 487975782 /nfs/dbraw/zinc/97/57/82/487975782.db2.gz UOCKZEWPFGYYAR-RTXFEEFZSA-N 0 3 248.326 0.850 10 0 BCAEHN O=C(CNC1CC1)NC[C@H]1CCC[C@@H]1O ZINC000084238525 488039464 /nfs/dbraw/zinc/03/94/64/488039464.db2.gz SJUIIBFUVIMNHW-SCZZXKLOSA-N 0 3 212.293 0.016 10 0 BCAEHN CC[C@@H](N)C(=O)NC[C@H]1CCC[C@H]1O ZINC000084238917 488039538 /nfs/dbraw/zinc/03/95/38/488039538.db2.gz SBQWUZWWROOMJC-IWSPIJDZSA-N 0 3 200.282 0.001 10 0 BCAEHN C[C@@H]1CC[C@H](C(=O)N[C@@H](CN)C(F)(F)F)O1 ZINC000401714963 488052441 /nfs/dbraw/zinc/05/24/41/488052441.db2.gz AFNKURVQIMVQLM-QYNIQEEDSA-N 0 3 240.225 0.560 10 0 BCAEHN NC[C@@H](NC(=O)c1csnn1)C(F)(F)F ZINC000401733446 488059666 /nfs/dbraw/zinc/05/96/66/488059666.db2.gz PSWQRNNRNBKQML-SCSAIBSYSA-N 0 3 240.210 0.158 10 0 BCAEHN CCN1CC[C@@H](Nc2ccc(C)nn2)C1 ZINC000389267366 488086079 /nfs/dbraw/zinc/08/60/79/488086079.db2.gz JSVRZWFCXQMJTJ-SNVBAGLBSA-N 0 3 206.293 0.713 10 0 BCAEHN 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IYICGZAXNDFLAU-ZJUUUORDSA-N 0 3 241.335 0.241 10 0 BCAEHN C[C@@H]1C[C@@]2(CN1C)NCCc1nc[nH]c12 ZINC000400397781 537854131 /nfs/dbraw/zinc/85/41/31/537854131.db2.gz MWYOMOVPDUMKDG-KCJUWKMLSA-N 0 3 206.293 0.475 10 0 BCAEHN CN(C)[C@H]1CCN(C(=O)c2cnn(C)c2)C1 ZINC000082279298 344714070 /nfs/dbraw/zinc/71/40/70/344714070.db2.gz AGTJSXOLMVWUDG-JTQLQIEISA-N 0 3 222.292 0.196 10 0 BCAEHN C[C@](O)(C[C@@H]1COCCN1)C(F)(F)F ZINC000166204704 344788478 /nfs/dbraw/zinc/78/84/78/344788478.db2.gz SNGQCJRZNUBQHG-RQJHMYQMSA-N 0 3 213.199 0.678 10 0 BCAEHN C[C@@H]1SCC[C@@]1(NC1CC1)C(N)=O ZINC000235342777 344890267 /nfs/dbraw/zinc/89/02/67/344890267.db2.gz ZNOVFYPRSJZOQU-RCOVLWMOSA-N 0 3 200.307 0.488 10 0 BCAEHN COC[C@H](C)CN1CCC[C@@H](NC(C)=O)C1 ZINC000249198371 537871995 /nfs/dbraw/zinc/87/19/95/537871995.db2.gz SAOSFVYFQQXSDJ-ZYHUDNBSSA-N 0 3 228.336 0.869 10 0 BCAEHN C[C@H](N)C(=O)Nc1nccc(Cl)n1 ZINC000235461249 344919981 /nfs/dbraw/zinc/91/99/81/344919981.db2.gz UVHQPZDKQMDFBM-BYPYZUCNSA-N 0 3 200.629 0.416 10 0 BCAEHN CCN[C@@](C)(Cn1ccc(C)n1)C(N)=O ZINC000070686716 537879105 /nfs/dbraw/zinc/87/91/05/537879105.db2.gz DVLDHJIBPVYJLT-JTQLQIEISA-N 0 3 210.281 0.045 10 0 BCAEHN CN[C@@](C)(Cn1ncc(Cl)c1C)C(N)=O ZINC000070704497 537880984 /nfs/dbraw/zinc/88/09/84/537880984.db2.gz AIVXIQRXGPEROL-VIFPVBQESA-N 0 3 230.699 0.308 10 0 BCAEHN CC(C)(C)OC(=O)NC[C@@H]1COCCCN1 ZINC000238162104 344981707 /nfs/dbraw/zinc/98/17/07/344981707.db2.gz INKZYWPWCIWJCR-SECBINFHSA-N 0 3 230.308 0.890 10 0 BCAEHN C[C@@H]1CC[C@@]2(CO1)NCCc1nc[nH]c12 ZINC000401687577 537887544 /nfs/dbraw/zinc/88/75/44/537887544.db2.gz YJIHRRPXFBZMNU-KCJUWKMLSA-N 0 3 207.277 0.950 10 0 BCAEHN C[C@H](CN)S(=O)(=O)c1ccc(F)cc1 ZINC000011896492 345057162 /nfs/dbraw/zinc/05/71/62/345057162.db2.gz QSIHJEGNDAIFEI-SSDOTTSWSA-N 0 3 217.265 0.947 10 0 BCAEHN NC[C@H](N)c1cccc(Br)n1 ZINC000044470830 345090181 /nfs/dbraw/zinc/09/01/81/345090181.db2.gz UDYJAZCQDFTWMJ-YFKPBYRVSA-N 0 3 216.082 0.803 10 0 BCAEHN NC[C@@H](N)c1cccnc1Br ZINC000044472412 345090543 /nfs/dbraw/zinc/09/05/43/345090543.db2.gz LNTKSFZKLBTATG-ZCFIWIBFSA-N 0 3 216.082 0.803 10 0 BCAEHN CC(C)c1cnn(CC[C@H](N)C(N)=O)c1 ZINC000402122007 537890210 /nfs/dbraw/zinc/89/02/10/537890210.db2.gz LIPJGWXJBPWFEO-VIFPVBQESA-N 0 3 210.281 0.209 10 0 BCAEHN CS(=O)(=O)Cc1cc(F)cc(CN)c1 ZINC000130948438 345289882 /nfs/dbraw/zinc/28/98/82/345289882.db2.gz AOXZMDGUMUGAGK-UHFFFAOYSA-N 0 3 217.265 0.829 10 0 BCAEHN C[C@H](C[NH3+])c1nc2c(c(=O)[n-]1)CSC2 ZINC000134654553 345418489 /nfs/dbraw/zinc/41/84/89/345418489.db2.gz OIKPXVOQQKKNCW-RXMQYKEDSA-N 0 3 211.290 0.579 10 0 BCAEHN Cc1ccc([C@H](CN)N2CCNC(=O)C2)s1 ZINC000043239007 178904499 /nfs/dbraw/zinc/90/44/99/178904499.db2.gz XUKXPEOPWZHXAP-VIFPVBQESA-N 0 3 239.344 0.488 10 0 BCAEHN CCN(CCO)CCNc1ccccn1 ZINC000198728405 345727160 /nfs/dbraw/zinc/72/71/60/345727160.db2.gz DNEOTTHJCZOUCE-UHFFFAOYSA-N 0 3 209.293 0.808 10 0 BCAEHN c1cc2c3c(c1)N(C1COC1)CCN3CCNC2 ZINC000207709359 345758650 /nfs/dbraw/zinc/75/86/50/345758650.db2.gz HCLPZGGBCIQIDF-UHFFFAOYSA-N 0 3 245.326 0.815 10 0 BCAEHN COC(=O)c1ccc(N2CCNC[C@H]2C)nc1 ZINC000168253920 345810472 /nfs/dbraw/zinc/81/04/72/345810472.db2.gz WNPAFDSHBQHJQT-SECBINFHSA-N 0 3 235.287 0.666 10 0 BCAEHN COC(=O)[C@H]([C@@H](C)O)[C@@H](N)c1ccccc1 ZINC000137345445 345842949 /nfs/dbraw/zinc/84/29/49/345842949.db2.gz UFNXMCYOIHIBAJ-IEBDPFPHSA-N 0 3 223.272 0.856 10 0 BCAEHN CCN1CCN(c2ccc(N)c(N)c2)CC1 ZINC000141097156 345836615 /nfs/dbraw/zinc/83/66/15/345836615.db2.gz KTZGYCBQCIYYMJ-UHFFFAOYSA-N 0 3 220.320 0.993 10 0 BCAEHN COC(=O)/C=C/C(=O)OC[C@@H](C)N(C)C ZINC000143551083 345865953 /nfs/dbraw/zinc/86/59/53/345865953.db2.gz KSXRKBMKLRCRMC-HQZHTGGTSA-N 0 3 215.249 0.209 10 0 BCAEHN Cc1cnn([C@@H](C)C[C@](C)(N)C(N)=O)c1 ZINC000082800499 537923882 /nfs/dbraw/zinc/92/38/82/537923882.db2.gz XHCYCDCMWKWRSI-WPRPVWTQSA-N 0 3 210.281 0.345 10 0 BCAEHN CC(=O)CC(=O)N[C@@H]1CCN2CCC[C@@H]12 ZINC000226816017 345971705 /nfs/dbraw/zinc/97/17/05/345971705.db2.gz KUWZZPWPBPGHGE-ZJUUUORDSA-N 0 3 210.277 0.318 10 0 BCAEHN FC1(CN[C@@H]2CCc3ncnn3C2)CC1 ZINC000380014860 365806844 /nfs/dbraw/zinc/80/68/44/365806844.db2.gz SYNMJDFSPSNRIS-MRVPVSSYSA-N 0 3 210.256 0.685 10 0 BCAEHN C[C@H](C[NH3+])c1[n-]nnc1C(=O)OC(C)(C)C ZINC000685953874 537943034 /nfs/dbraw/zinc/94/30/34/537943034.db2.gz QGYOOHNNAJIVSS-ZCFIWIBFSA-N 0 3 226.280 0.822 10 0 BCAEHN CNS(=O)(=O)[C@@H]1CCC[C@@H](N(C)C)C1 ZINC000669376418 537961048 /nfs/dbraw/zinc/96/10/48/537961048.db2.gz RSGYPUSCXNSQOI-RKDXNWHRSA-N 0 3 220.338 0.408 10 0 BCAEHN Cc1csc(NC[C@H]2CNCCO2)n1 ZINC000227786935 346299587 /nfs/dbraw/zinc/29/95/87/346299587.db2.gz NDIYOVJJZMSTFX-MRVPVSSYSA-N 0 3 213.306 0.852 10 0 BCAEHN CN(C[C@H]1C[NH2+]C[C@H](C(=O)[O-])C1)C1CC1 ZINC000669378745 537972952 /nfs/dbraw/zinc/97/29/52/537972952.db2.gz KWBJUSQRKZHMFP-RKDXNWHRSA-N 0 3 212.293 0.391 10 0 BCAEHN C[N@H+](C[C@H]1CNC[C@H](C(=O)[O-])C1)C1CC1 ZINC000669378745 537972956 /nfs/dbraw/zinc/97/29/56/537972956.db2.gz KWBJUSQRKZHMFP-RKDXNWHRSA-N 0 3 212.293 0.391 10 0 BCAEHN C[N@@H+](C[C@H]1CNC[C@H](C(=O)[O-])C1)C1CC1 ZINC000669378745 537972961 /nfs/dbraw/zinc/97/29/61/537972961.db2.gz KWBJUSQRKZHMFP-RKDXNWHRSA-N 0 3 212.293 0.391 10 0 BCAEHN COCCNC(=O)N1CCCNC2(CC2)C1 ZINC000725241247 537977341 /nfs/dbraw/zinc/97/73/41/537977341.db2.gz CARZAYMUEZOPNY-UHFFFAOYSA-N 0 3 227.308 0.170 10 0 BCAEHN CC(C)(C)[C@@](O)(CN)c1cnc(N)s1 ZINC000159862630 346433616 /nfs/dbraw/zinc/43/36/16/346433616.db2.gz XVOAJJSXSWMKBI-SECBINFHSA-N 0 3 215.322 0.918 10 0 BCAEHN CCOC(=O)[C@H](C)n1cc([C@H]2CCCN2)nn1 ZINC000725241613 537980691 /nfs/dbraw/zinc/98/06/91/537980691.db2.gz JJDHECKEYCWEIN-DTWKUNHWSA-N 0 3 238.291 0.827 10 0 BCAEHN CCc1cc(C(=O)N2CC[C@H](N(C)C)C2)[nH]n1 ZINC000170866848 346467186 /nfs/dbraw/zinc/46/71/86/346467186.db2.gz SHTONWBFSFYHRV-JTQLQIEISA-N 0 3 236.319 0.748 10 0 BCAEHN Cc1cccc(N(C)C(=O)[C@@H]2CN[C@H](C)CN2)c1 ZINC000062815452 179113515 /nfs/dbraw/zinc/11/35/15/179113515.db2.gz UGMFSMJJNLFNCJ-YPMHNXCESA-N 0 3 247.342 0.908 10 0 BCAEHN CC(C)S(=O)(=O)[N-][C@@](C)(CC[NH3+])C(F)F ZINC000669379895 537982591 /nfs/dbraw/zinc/98/25/91/537982591.db2.gz HZSCCOAMXISXMJ-QMMMGPOBSA-N 0 3 244.307 0.687 10 0 BCAEHN CN[C@H](C)C(=O)NC1C[C@H](C)O[C@@H](C)C1 ZINC000577123428 365827036 /nfs/dbraw/zinc/82/70/36/365827036.db2.gz LULOYNJYBAFFKT-XHNCKOQMSA-N 0 3 214.309 0.667 10 0 BCAEHN CCN1CCN[C@@H]2CC[C@@H](OC(C)C)N[C@@H]21 ZINC000669380056 537984557 /nfs/dbraw/zinc/98/45/57/537984557.db2.gz HDLBIUZTDBYXLV-IJLUTSLNSA-N 0 3 227.352 0.741 10 0 BCAEHN CNC(=S)N(C)C[C@@H]1CCN(C)C1 ZINC000164327023 346600333 /nfs/dbraw/zinc/60/03/33/346600333.db2.gz PRIAZUHFRQPQAM-MRVPVSSYSA-N 0 3 201.339 0.374 10 0 BCAEHN COc1nsc(OC)c1[C@H]1CNCCN1 ZINC000669379991 537985254 /nfs/dbraw/zinc/98/52/54/537985254.db2.gz ODFUCXSMIYYBHQ-ZCFIWIBFSA-N 0 3 229.305 0.394 10 0 BCAEHN Cc1cccc(NC[C@H]2CNCCO2)n1 ZINC000227787025 179148841 /nfs/dbraw/zinc/14/88/41/179148841.db2.gz AZXDLYKZIMJNFK-SNVBAGLBSA-N 0 3 207.277 0.790 10 0 BCAEHN OC[C@@H]1C[C@H]1NCc1cccc2c1OCO2 ZINC000378662066 346800131 /nfs/dbraw/zinc/80/01/31/346800131.db2.gz CFGHUVNABOVCCT-VHSXEESVSA-N 0 3 221.256 0.886 10 0 BCAEHN c1nc2c([nH]1)[C@]1(C[C@H]3COC[C@H]31)NCC2 ZINC000725242861 537988017 /nfs/dbraw/zinc/98/80/17/537988017.db2.gz FECTWSKHNXRNPP-VAOFZXAKSA-N 0 3 205.261 0.417 10 0 BCAEHN c1nc2c([nH]1)[C@]1(C[C@@H]3COC[C@@H]31)NCC2 ZINC000725242862 537988416 /nfs/dbraw/zinc/98/84/16/537988416.db2.gz FECTWSKHNXRNPP-VHSKPIJISA-N 0 3 205.261 0.417 10 0 BCAEHN CC(C)C[C@H](N)C(=O)N1CCO[C@@H](C)C1 ZINC000019434825 347324069 /nfs/dbraw/zinc/32/40/69/347324069.db2.gz MNNFFQXHERUZKL-UWVGGRQHSA-N 0 3 214.309 0.607 10 0 BCAEHN CCCCOC[C@@H](O)CN1CCC(O)CC1 ZINC000193246458 347393150 /nfs/dbraw/zinc/39/31/50/347393150.db2.gz ORYDUJBVGYOXTM-LBPRGKRZSA-N 0 3 231.336 0.621 10 0 BCAEHN CCN1CCC[C@H]1CN(C)Cc1nnn(C)n1 ZINC000194439566 347422043 /nfs/dbraw/zinc/42/20/43/347422043.db2.gz HSPCRAQSSZBJBL-JTQLQIEISA-N 0 3 238.339 0.126 10 0 BCAEHN C[C@H](CN1CCO[C@@H](C)C1)C(N)=S ZINC000036677619 347435888 /nfs/dbraw/zinc/43/58/88/347435888.db2.gz GFQLSXQRQVHJTE-SFYZADRCSA-N 0 3 202.323 0.629 10 0 BCAEHN Cc1cccc2nc(C(=O)N3CCNCC3)[nH]c21 ZINC000038869223 179228639 /nfs/dbraw/zinc/22/86/39/179228639.db2.gz QGHMMSSRSVVVRM-UHFFFAOYSA-N 0 3 244.298 0.917 10 0 BCAEHN CSC[C@H](C)NC(=O)[C@H]1CNCCOC1 ZINC000591615043 347678686 /nfs/dbraw/zinc/67/86/86/347678686.db2.gz DAWHTEFUKZHGTE-IUCAKERBSA-N 0 3 232.349 0.090 10 0 BCAEHN Cc1ccccc1CNC(=O)[C@@H]1CN[C@@H](C)CN1 ZINC000062814640 179279119 /nfs/dbraw/zinc/27/91/19/179279119.db2.gz OSEDXUWBJLNURC-AAEUAGOBSA-N 0 3 247.342 0.561 10 0 BCAEHN CCC[C@@H](N)C(=O)N(C)C[C@@H]1CCCOC1 ZINC000082545377 347792266 /nfs/dbraw/zinc/79/22/66/347792266.db2.gz LSFZPQFXQQNJTB-WDEREUQCSA-N 0 3 228.336 0.999 10 0 BCAEHN Cc1ccccc1NC(=O)[C@@H]1CN[C@@H](C)CN1 ZINC000062814258 179301227 /nfs/dbraw/zinc/30/12/27/179301227.db2.gz ANBQGZDCBSIAPR-JQWIXIFHSA-N 0 3 233.315 0.883 10 0 BCAEHN CCC[C@H](N)C(=O)NCCC(=O)N[C@H](C)CC ZINC000038014985 348031977 /nfs/dbraw/zinc/03/19/77/348031977.db2.gz IPRVXQVOKPDKOJ-ZJUUUORDSA-N 0 3 243.351 0.535 10 0 BCAEHN Cc1ccccc1[C@H](CN)N1CCNC(=O)[C@@H]1C ZINC000104142247 179342037 /nfs/dbraw/zinc/34/20/37/179342037.db2.gz XIVLJDUZWZALLW-AAEUAGOBSA-N 0 3 247.342 0.815 10 0 BCAEHN CC[C@@H](C)[C@H](N)C(=O)NCc1cocn1 ZINC000397830690 362919981 /nfs/dbraw/zinc/91/99/81/362919981.db2.gz MVIHOHWIGFKLBD-APPZFPTMSA-N 0 3 211.265 0.664 10 0 BCAEHN CC(C)(C)[S@@](=O)CCNC(=O)C(C)(C)N ZINC000236730789 187396806 /nfs/dbraw/zinc/39/68/06/187396806.db2.gz BFUICMRODUQCNI-HNNXBMFYSA-N 0 3 234.365 0.387 10 0 BCAEHN CN([C@H]1CCCNC1)S(=O)(=O)C(F)F ZINC000037470052 348611115 /nfs/dbraw/zinc/61/11/15/348611115.db2.gz OPSHTRWIUKEWIZ-LURJTMIESA-N 0 3 228.264 0.223 10 0 BCAEHN COCc1nc([C@H]2CC[N@H+](C)C2)cc(=O)[n-]1 ZINC000669383881 538013729 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347084860 /nfs/dbraw/zinc/08/48/60/347084860.db2.gz PDAVNLYJLYKTKV-CMPLNLGQSA-N 0 3 233.315 0.253 10 0 BCAEHN CN[C@@](C)(Cn1cc(Cl)c(C)n1)C(N)=O ZINC000070704300 537874721 /nfs/dbraw/zinc/87/47/21/537874721.db2.gz BNILTHYZMUQVHH-VIFPVBQESA-N 0 3 230.699 0.308 10 0 BCAEHN C[C@H](CNC(=O)OC(C)(C)C)N[C@@H](C)C(N)=O ZINC000235465914 344921394 /nfs/dbraw/zinc/92/13/94/344921394.db2.gz SFRVUMVIVQXCJG-SFYZADRCSA-N 0 3 245.323 0.363 10 0 BCAEHN Cc1ccn(C[C@H](NC(C)C)C(N)=O)n1 ZINC000070686517 537877883 /nfs/dbraw/zinc/87/78/83/537877883.db2.gz YZRXMTFYEFBSAO-VIFPVBQESA-N 0 3 210.281 0.043 10 0 BCAEHN CCCN[C@@H](Cn1nccc1C)C(N)=O ZINC000070686820 537878948 /nfs/dbraw/zinc/87/89/48/537878948.db2.gz FBXOFMSWMONZMJ-VIFPVBQESA-N 0 3 210.281 0.045 10 0 BCAEHN COC(=O)c1ccccc1[C@H](N)CCO ZINC000044233290 344989191 /nfs/dbraw/zinc/98/91/91/344989191.db2.gz VYJARZXYECTAGI-SNVBAGLBSA-N 0 3 209.245 0.855 10 0 BCAEHN Cc1ccc(S(=O)(=O)[C@H]2CCCNC2)nc1 ZINC000095069008 178826972 /nfs/dbraw/zinc/82/69/72/178826972.db2.gz ZKNNYBXQIAIOJV-JTQLQIEISA-N 0 3 240.328 0.916 10 0 BCAEHN CN1CCC[C@H](CN2CCC(=O)CC2)C1 ZINC000044537308 345112737 /nfs/dbraw/zinc/11/27/37/345112737.db2.gz BTTVSEQOEMSXBL-NSHDSACASA-N 0 3 210.321 0.993 10 0 BCAEHN CN[C@H](C)C(=O)Nc1n[nH]cc1Br ZINC000307237957 345248705 /nfs/dbraw/zinc/24/87/05/345248705.db2.gz YMHYLAMDDFHPRV-SCSAIBSYSA-N 0 3 247.096 0.719 10 0 BCAEHN CC[C@](C)(O)CN1C[C@H](CO)OC(C)(C)C1 ZINC000158709620 345368681 /nfs/dbraw/zinc/36/86/81/345368681.db2.gz FIDZFFPOHLBJPV-PWSUYJOCSA-N 0 3 231.336 0.619 10 0 BCAEHN CCOCC(=O)N[C@H]1CN(C(C)C)C[C@@H]1C ZINC000158898007 345385739 /nfs/dbraw/zinc/38/57/39/345385739.db2.gz FCQXPFJBSTZJPI-QWRGUYRKSA-N 0 3 228.336 0.868 10 0 BCAEHN CCN1CCC[C@H]1CNCC(OC)OC ZINC000082534387 345332286 /nfs/dbraw/zinc/33/22/86/345332286.db2.gz KJGACXLLUSXSBL-JTQLQIEISA-N 0 3 216.325 0.679 10 0 BCAEHN C[C@@H](C[S@@](C)=O)NC1=NCCCS1 ZINC000229020140 345428896 /nfs/dbraw/zinc/42/88/96/345428896.db2.gz 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C[C@@H]1CN(C)CCN1C[C@@H]1CCCC1=O ZINC000235482806 343986399 /nfs/dbraw/zinc/98/63/99/343986399.db2.gz OBHCLYGDVLUGLA-MNOVXSKESA-N 0 3 210.321 0.992 10 0 BCAEHN CCC(CC)CN(CC(=O)OC)C(=O)[C@H](C)N ZINC000037812171 168349321 /nfs/dbraw/zinc/34/93/21/168349321.db2.gz GONPTIJTNKYFAR-VIFPVBQESA-N 0 3 244.335 0.771 10 0 BCAEHN C[C@@H](N)C(=O)N1CCSCC[C@@H]1C ZINC000306642182 361758448 /nfs/dbraw/zinc/75/84/48/361758448.db2.gz RYBCUNNJBIFKGM-JGVFFNPUSA-N 0 3 202.323 0.688 10 0 BCAEHN Cc1cc([C@@H]2NC(=O)CC[C@@H]2N)c(C)n1C ZINC000238854943 178243140 /nfs/dbraw/zinc/24/31/40/178243140.db2.gz PTKZVLQWXWDTNY-JQWIXIFHSA-N 0 3 221.304 0.920 10 0 BCAEHN COc1c(CNC[C@H]2CCOC2)c(C)nn1C ZINC000134144795 398240472 /nfs/dbraw/zinc/24/04/72/398240472.db2.gz KCFWPHZJXPZKNV-SNVBAGLBSA-N 0 3 239.319 0.863 10 0 BCAEHN CC1(C)CCCN[C@H]1C(=O)NC[C@@H]1CCOC1 ZINC000232936012 136230072 /nfs/dbraw/zinc/23/00/72/136230072.db2.gz JOWQLBMXMRONGK-QWRGUYRKSA-N 0 3 240.347 0.917 10 0 BCAEHN OCCN1CCN(C[C@@H]2CCC[C@@H](O)C2)CC1 ZINC000383430400 398258077 /nfs/dbraw/zinc/25/80/77/398258077.db2.gz BQDVDKHMUBZYRC-CHWSQXEVSA-N 0 3 242.363 0.147 10 0 BCAEHN COc1cccc([C@@H](CO)NCCO)c1 ZINC000033494257 538952086 /nfs/dbraw/zinc/95/20/86/538952086.db2.gz ISQPAQCYSWWLHM-LLVKDONJSA-N 0 3 211.261 0.311 10 0 BCAEHN CCN[C@H](C)C(=O)N1CCCC[C@H]1C(=O)OC ZINC000602499313 349559454 /nfs/dbraw/zinc/55/94/54/349559454.db2.gz JFLQAUYFUSHTFU-ZJUUUORDSA-N 0 3 242.319 0.539 10 0 BCAEHN CC1(C)OCC[C@@H]1NC[C@H]1CNC(=O)O1 ZINC000378854967 346844902 /nfs/dbraw/zinc/84/49/02/346844902.db2.gz JJIQZUVQSVDFIT-YUMQZZPRSA-N 0 3 214.265 0.252 10 0 BCAEHN COC(=O)/C=C/C(=O)O[C@H](C)CN(C)C ZINC000223096261 398274584 /nfs/dbraw/zinc/27/45/84/398274584.db2.gz FVROBTGWOSPHAS-HQZHTGGTSA-N 0 3 215.249 0.209 10 0 BCAEHN Cc1n[nH]cc1[C@H](C)NC[C@@H]1CN(C)CCO1 ZINC000180844321 538958931 /nfs/dbraw/zinc/95/89/31/538958931.db2.gz KSVOMWJNFORDFZ-GXSJLCMTSA-N 0 3 238.335 0.699 10 0 BCAEHN CCC[S@](=O)N1CCNC[C@H](C)C1 ZINC000306644156 361831618 /nfs/dbraw/zinc/83/16/18/361831618.db2.gz YQVNNFRZYWYQNV-ZANVPECISA-N 0 3 204.339 0.601 10 0 BCAEHN Cn1nccc1CN[C@H]1CCC[C@@H](O)C1 ZINC000037166237 538961726 /nfs/dbraw/zinc/96/17/26/538961726.db2.gz BFUCXWAMCWJTMI-GXSJLCMTSA-N 0 3 209.293 0.813 10 0 BCAEHN C[C@H](N)C(=O)N1CCSC[C@@H](C)C1 ZINC000306656173 361862997 /nfs/dbraw/zinc/86/29/97/361862997.db2.gz IYYSZUJTOOJJGN-YUMQZZPRSA-N 0 3 202.323 0.545 10 0 BCAEHN CCOCCNC(=O)CN[C@H](C)[C@@H]1CCCO1 ZINC000183221675 538965692 /nfs/dbraw/zinc/96/56/92/538965692.db2.gz GHEZVNYMVYVLOH-MNOVXSKESA-N 0 3 244.335 0.296 10 0 BCAEHN CCC[C@H](C(=O)NCC1(CO)CCC1)N(C)C ZINC000183199757 538965905 /nfs/dbraw/zinc/96/59/05/538965905.db2.gz GDEQYHFWVXOUCB-LLVKDONJSA-N 0 3 242.363 0.996 10 0 BCAEHN CCC[C@@H](N)C(=O)N[C@@H](C)C(=O)N(C)CC ZINC000231855316 342740444 /nfs/dbraw/zinc/74/04/44/342740444.db2.gz URSPIVUOCHMVEO-DTWKUNHWSA-N 0 3 229.324 0.097 10 0 BCAEHN COC(=O)/C=C/C(=O)OCCN1CCCCC1 ZINC000147346746 342774314 /nfs/dbraw/zinc/77/43/14/342774314.db2.gz ADCPRMIYIZMWQG-AATRIKPKSA-N 0 3 241.287 0.745 10 0 BCAEHN COC[C@H](C)NCC(=O)N[C@@H](C)C(C)C ZINC000042222927 538977195 /nfs/dbraw/zinc/97/71/95/538977195.db2.gz XKAKBWYYVDJPOD-UWVGGRQHSA-N 0 3 216.325 0.772 10 0 BCAEHN COC[C@@H](C)NCC(=O)N[C@H](C)C(C)C ZINC000042222929 538977256 /nfs/dbraw/zinc/97/72/56/538977256.db2.gz XKAKBWYYVDJPOD-NXEZZACHSA-N 0 3 216.325 0.772 10 0 BCAEHN CCC[C@H](N)C(=O)N(CC)CC(=O)N(C)C ZINC000036873440 398295634 /nfs/dbraw/zinc/29/56/34/398295634.db2.gz HCQRHPFKVCPNDN-VIFPVBQESA-N 0 3 229.324 0.051 10 0 BCAEHN COC[C@H](C)NCC(=O)N1CCC[C@@H](C)C1 ZINC000390618192 539026710 /nfs/dbraw/zinc/02/67/10/539026710.db2.gz HOWIWWCKJXFMII-MNOVXSKESA-N 0 3 228.336 0.869 10 0 BCAEHN CCc1nccn1[C@@H](C)[C@H](NC)C(N)=O ZINC000710717103 539028077 /nfs/dbraw/zinc/02/80/77/539028077.db2.gz GFIUQXFEVZQYEI-CBAPKCEASA-N 0 3 210.281 0.080 10 0 BCAEHN CC(C)[C@@H](N)C(=O)N[C@H]1CCC[C@H](O)C1 ZINC000037001007 398298945 /nfs/dbraw/zinc/29/89/45/398298945.db2.gz PUAXPBKHJVPPNI-LPEHRKFASA-N 0 3 214.309 0.389 10 0 BCAEHN CCCCCNC(=O)CN[C@H](C)COC ZINC000389986163 539019299 /nfs/dbraw/zinc/01/92/99/539019299.db2.gz MEGFXMLXORTGIT-SNVBAGLBSA-N 0 3 216.325 0.917 10 0 BCAEHN C[C@@H](C[NH3+])c1nc2c(c(=O)[n-]1)CSC2 ZINC000134654532 342875429 /nfs/dbraw/zinc/87/54/29/342875429.db2.gz OIKPXVOQQKKNCW-YFKPBYRVSA-N 0 3 211.290 0.579 10 0 BCAEHN C[C@H]1OCC[C@H]1N(C)C(=O)C(C)(C)N ZINC000134679510 342876231 /nfs/dbraw/zinc/87/62/31/342876231.db2.gz QTAKKCXLSZXUNJ-HTQZYQBOSA-N 0 3 200.282 0.360 10 0 BCAEHN CO[C@H](C)[C@@H](C)N[C@@H]1CCCNC1=O ZINC000133035505 398309628 /nfs/dbraw/zinc/30/96/28/398309628.db2.gz QXKZUAZOGXVHDP-IWSPIJDZSA-N 0 3 200.282 0.278 10 0 BCAEHN CC(C)(C)O[N-]C(=O)[C@H]1CCC[NH2+]C1 ZINC000134510684 342860011 /nfs/dbraw/zinc/86/00/11/342860011.db2.gz LQWKZMFCDQWDFP-QMMMGPOBSA-N 0 3 200.282 0.832 10 0 BCAEHN CN[C@H](C)C(=O)NCCCCCOC ZINC000234428764 342925541 /nfs/dbraw/zinc/92/55/41/342925541.db2.gz MMCNJNAIVMQNAN-SECBINFHSA-N 0 3 202.298 0.527 10 0 BCAEHN CN[C@H](C)C(=O)N[C@H]1C[C@@H](OC)C1(C)C ZINC000234432671 342925558 /nfs/dbraw/zinc/92/55/58/342925558.db2.gz NSGSPSCGEDGDFA-HRDYMLBCSA-N 0 3 214.309 0.524 10 0 BCAEHN CC(C)NCC(=O)N[C@@H](C)[C@@H]1CCCO1 ZINC000037477149 488186612 /nfs/dbraw/zinc/18/66/12/488186612.db2.gz NTGOGWMPYJSNKV-UWVGGRQHSA-N 0 3 214.309 0.668 10 0 BCAEHN CC(C)[C@@H](N)C(=O)NCC[C@@H]1CCCO1 ZINC000038096910 398336021 /nfs/dbraw/zinc/33/60/21/398336021.db2.gz TXXAMQUZURZCSZ-VHSXEESVSA-N 0 3 214.309 0.655 10 0 BCAEHN O=C(CNC1CC1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000037815458 398334448 /nfs/dbraw/zinc/33/44/48/398334448.db2.gz KYKZXWMDJMERGI-RYUDHWBXSA-N 0 3 238.331 0.908 10 0 BCAEHN CCN1CCC[C@@H]1CNCC(=O)N(C)C ZINC000020054264 342967417 /nfs/dbraw/zinc/96/74/17/342967417.db2.gz YBQBTVSSJOXAQA-SNVBAGLBSA-N 0 3 213.325 0.149 10 0 BCAEHN CC[C@H](C)[C@@H](N)C(=O)N(C)[C@H]1C[C@@H](C(N)=O)C1 ZINC000638697171 352535105 /nfs/dbraw/zinc/53/51/05/352535105.db2.gz FQVZSEIRRBYIIR-AXTSPUMRSA-N 0 3 241.335 0.082 10 0 BCAEHN NC(=S)CN1CCO[C@@H]2CCC[C@H]21 ZINC000043425439 343066955 /nfs/dbraw/zinc/06/69/55/343066955.db2.gz KSNTXMSSLCAQSC-HTQZYQBOSA-N 0 3 200.307 0.526 10 0 BCAEHN CN[C@H](C)C(=O)NCC1CCOCC1 ZINC000082545479 362056869 /nfs/dbraw/zinc/05/68/69/362056869.db2.gz WRSMEKYRCPRTGO-MRVPVSSYSA-N 0 3 200.282 0.137 10 0 BCAEHN CN[C@H](C)C(=O)N(C)CC1CCOCC1 ZINC000082545457 362057055 /nfs/dbraw/zinc/05/70/55/362057055.db2.gz BKOZAMFBEQQEET-SECBINFHSA-N 0 3 214.309 0.479 10 0 BCAEHN C[C@@H](C(N)=S)N1CCOCC1(C)C ZINC000043514331 343116512 /nfs/dbraw/zinc/11/65/12/343116512.db2.gz YSIXMMNTGBTHMX-ZETCQYMHSA-N 0 3 202.323 0.772 10 0 BCAEHN COC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C ZINC000037028520 343143816 /nfs/dbraw/zinc/14/38/16/343143816.db2.gz CSDAFRYXLWXWCD-IUCAKERBSA-N 0 3 230.308 0.284 10 0 BCAEHN CC(C)(C(=O)Nc1cn[nH]c1)N1CCNCC1 ZINC000131220017 343183126 /nfs/dbraw/zinc/18/31/26/343183126.db2.gz KFNPGNLXCUQHRG-UHFFFAOYSA-N 0 3 237.307 0.032 10 0 BCAEHN CC(C)(C(=O)Nc1ccccn1)N1CCNCC1 ZINC000131188314 343183421 /nfs/dbraw/zinc/18/34/21/343183421.db2.gz FGIXHBLFVJETAT-UHFFFAOYSA-N 0 3 248.330 0.704 10 0 BCAEHN CN[C@@H](C)C(=O)N1CCS[C@@H](C)C1 ZINC000123372256 343162387 /nfs/dbraw/zinc/16/23/87/343162387.db2.gz IXMWRDAOCGCDJO-YUMQZZPRSA-N 0 3 202.323 0.558 10 0 BCAEHN CC[C@H](C)N(CCO)C[C@@H]1CNC(=O)O1 ZINC000379919589 365735702 /nfs/dbraw/zinc/73/57/02/365735702.db2.gz RCKPCICTXCDVKI-IUCAKERBSA-N 0 3 216.281 0.188 10 0 BCAEHN CN(C)[C@H]1CCN(C(=O)c2ccc(N)cn2)C1 ZINC000156867656 343199212 /nfs/dbraw/zinc/19/92/12/343199212.db2.gz LQVWLBAJKLYBII-JTQLQIEISA-N 0 3 234.303 0.440 10 0 BCAEHN CN[C@H](C)C(=O)N1CCS[C@H](C)[C@@H]1C ZINC000132387922 343188179 /nfs/dbraw/zinc/18/81/79/343188179.db2.gz UPRYNAWHBWBVBK-HRDYMLBCSA-N 0 3 216.350 0.947 10 0 BCAEHN Cc1cnc2ccc(NC(=O)CN)cn12 ZINC000031958913 343227069 /nfs/dbraw/zinc/22/70/69/343227069.db2.gz RRHIICLQXLUERK-UHFFFAOYSA-N 0 3 204.233 0.540 10 0 BCAEHN CC[C@H](N)C(=O)NC[C@H]1CCCC[C@H]1O ZINC000084202244 136290851 /nfs/dbraw/zinc/29/08/51/136290851.db2.gz RSVMWWOKRSNQSY-KXUCPTDWSA-N 0 3 214.309 0.391 10 0 BCAEHN CCC[C@H](N)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000037028560 343331649 /nfs/dbraw/zinc/33/16/49/343331649.db2.gz ZNYVKKPCYXAZNY-IUCAKERBSA-N 0 3 230.308 0.428 10 0 BCAEHN CO[C@H]1CN[C@H](c2nnc3cnccn32)C1 ZINC000035452344 343297179 /nfs/dbraw/zinc/29/71/79/343297179.db2.gz IXJWFCJPPOYTSV-SFYZADRCSA-N 0 3 219.248 0.174 10 0 BCAEHN CC[C@H]1CN(C)CCCN1C(N)=S ZINC000234062517 343297993 /nfs/dbraw/zinc/29/79/93/343297993.db2.gz RSMOXHOIOMEYFE-QMMMGPOBSA-N 0 3 201.339 0.646 10 0 BCAEHN C[C@@H]1C[C@H](C)N(S(=O)(=O)CCN)C1 ZINC000157777625 343366317 /nfs/dbraw/zinc/36/63/17/343366317.db2.gz SOEFKCBHEQPXNK-SFYZADRCSA-N 0 3 206.311 0.005 10 0 BCAEHN CC1(C)CC(NC(=O)CN)CC(C)(C)N1O ZINC000201141838 343368389 /nfs/dbraw/zinc/36/83/89/343368389.db2.gz LRUPIFRVHGUWHY-UHFFFAOYSA-N 0 3 228.316 0.428 10 0 BCAEHN C[C@@H]1CCN(C(=O)C2(N)CCOCC2)C[C@@H]1C ZINC000166226684 136314196 /nfs/dbraw/zinc/31/41/96/136314196.db2.gz JGCSSUOJYVIMMO-MNOVXSKESA-N 0 3 240.347 0.999 10 0 BCAEHN N[C@@]1(O)C(c2ccccc2)=CC=C[C@H]1O ZINC000039096274 343382578 /nfs/dbraw/zinc/38/25/78/343382578.db2.gz JVZLGWMVLXFEQM-VXGBXAGGSA-N 0 3 203.241 0.648 10 0 BCAEHN COC[C@@H](C)NCCn1c(C)csc1=O ZINC000308907474 346938966 /nfs/dbraw/zinc/93/89/66/346938966.db2.gz CXSVBIAZGGKUEM-MRVPVSSYSA-N 0 3 230.333 0.843 10 0 BCAEHN CCOC(=O)[C@H](C)N1CCN2CCC[C@@H]2C1 ZINC000082462893 343440281 /nfs/dbraw/zinc/44/02/81/343440281.db2.gz BSSBVOCXPMPIMX-WDEREUQCSA-N 0 3 226.320 0.718 10 0 BCAEHN CCN1CCN[C@@H](c2ccc(C(N)=O)cc2)C1 ZINC000616632648 343527755 /nfs/dbraw/zinc/52/77/55/343527755.db2.gz VMQPGYZGJLXYRR-GFCCVEGCSA-N 0 3 233.315 0.752 10 0 BCAEHN CCN1CCC[C@@H](NC(=O)C2(N)CC2)C1 ZINC000083835287 343503710 /nfs/dbraw/zinc/50/37/10/343503710.db2.gz FHKWTCMUSAFBEK-SECBINFHSA-N 0 3 211.309 0.078 10 0 BCAEHN CCN1CCO[C@@H](CN)[C@H]1c1nccn1C ZINC000385382561 537798456 /nfs/dbraw/zinc/79/84/56/537798456.db2.gz 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/nfs/dbraw/zinc/48/94/45/358489445.db2.gz YLRCYJMEFJEZRQ-UHFFFAOYSA-N 0 3 242.120 0.987 10 0 BCAEHN CC1CCN(C(=O)[C@H](N)C2CCOCC2)CC1 ZINC000261735182 535272589 /nfs/dbraw/zinc/27/25/89/535272589.db2.gz KCSFXKUXTFORAO-GFCCVEGCSA-N 0 3 240.347 0.999 10 0 BCAEHN CCN1CC[C@H](NC(=O)NCC2CC2)C1 ZINC000413074279 191354395 /nfs/dbraw/zinc/35/43/95/191354395.db2.gz OANBRHLJLSNYGR-JTQLQIEISA-N 0 3 211.309 0.790 10 0 BCAEHN C[C@@]1(NC(N)N=N)CCN(Cc2ccccc2)C1 ZINC000405982475 355522124 /nfs/dbraw/zinc/52/21/24/355522124.db2.gz FEWVVFJZUAKQEV-CYBMUJFWSA-N 0 3 247.346 0.639 10 0 BCAEHN CCN1CC[C@@H](N[C@H](C)CS(=O)(=O)CC)C1 ZINC000389169350 355755279 /nfs/dbraw/zinc/75/52/79/355755279.db2.gz NITDTTDPELAGIA-GHMZBOCLSA-N 0 3 248.392 0.493 10 0 BCAEHN CCN1CC[C@@H](NCc2ccc(CO)o2)C1 ZINC000389186447 355775859 /nfs/dbraw/zinc/77/58/59/355775859.db2.gz SHDJEQQIHXJQGG-SNVBAGLBSA-N 0 3 224.304 0.956 10 0 BCAEHN Cc1cc(CN[C@H]2CCOC[C@@H]2O)sn1 ZINC000639353656 355803283 /nfs/dbraw/zinc/80/32/83/355803283.db2.gz ABHRHICHKBPCTP-UWVGGRQHSA-N 0 3 228.317 0.691 10 0 BCAEHN CS(=O)(=O)c1ccc([C@@]2(N)CCOC2)cc1 ZINC000309178834 355836328 /nfs/dbraw/zinc/83/63/28/355836328.db2.gz DUEGGTQFEUMKBM-LLVKDONJSA-N 0 3 241.312 0.664 10 0 BCAEHN NC(=O)C1(N2CCNCC2)CCCCCCC1 ZINC000037945751 181213550 /nfs/dbraw/zinc/21/35/50/181213550.db2.gz VCLMWDKRVWIZNV-UHFFFAOYSA-N 0 3 239.363 0.860 10 0 BCAEHN NC(=O)C1CCN(C2CCS(=O)CC2)CC1 ZINC000058825712 181216183 /nfs/dbraw/zinc/21/61/83/181216183.db2.gz HOWZOTLNLURPQF-UHFFFAOYSA-N 0 3 244.360 0.095 10 0 BCAEHN c1[nH]nnc1CN[C@H]1CO[C@H](C2CC2)C1 ZINC000628364098 355851086 /nfs/dbraw/zinc/85/10/86/355851086.db2.gz MCDVQGXTJIQEIF-SCZZXKLOSA-N 0 3 208.265 0.462 10 0 BCAEHN NC(=O)C1(NCc2cccs2)CCOCC1 ZINC000037946622 181215570 /nfs/dbraw/zinc/21/55/70/181215570.db2.gz UUARTANODVAADF-UHFFFAOYSA-N 0 3 240.328 0.872 10 0 BCAEHN CCN1CC[C@H](Nc2ccc3nccnc3n2)C1 ZINC000389331756 355974394 /nfs/dbraw/zinc/97/43/94/355974394.db2.gz HVKMNKCFPKGKIM-JTQLQIEISA-N 0 3 243.314 0.904 10 0 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