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@H](C(=O)NCCc1ccncc1)N(C)CC ZINC000822555130 968525771 /nfs/dbraw/zinc/52/57/71/968525771.db2.gz WSBOCOKVQPLIMY-CYBMUJFWSA-N 0 3 249.358 1.471 50 0 BDAAHN CC[C@H](C(=O)N(C)C1(COC)CC1)N(C)CC ZINC000952870074 974051764 /nfs/dbraw/zinc/05/17/64/974051764.db2.gz RKZUYOVVTLYDGF-LLVKDONJSA-N 0 3 242.363 1.354 50 0 BDAAHN CCCn1nc(C)c(NC(=O)[C@@H](C)N)c1C ZINC001529111358 990330884 /nfs/dbraw/zinc/33/08/84/990330884.db2.gz VSSQLKFFVUDTAX-SSDOTTSWSA-N 0 3 224.308 1.196 50 0 BDAAHN CCC(CC)(CCO)NCc1cc[nH]n1 ZINC000283009068 168321541 /nfs/dbraw/zinc/32/15/41/168321541.db2.gz ONTZEIDTEIERTA-UHFFFAOYSA-N 0 3 211.309 1.441 50 0 BDAAHN Cc1cc(N2CC[C@@H](N)C2=O)ccc1F ZINC000061118445 178117867 /nfs/dbraw/zinc/11/78/67/178117867.db2.gz WHUKFAJWFNHNRU-SNVBAGLBSA-N 0 3 208.236 1.198 50 0 BDAAHN Cc1ccc(C(=O)N2CCCNCC2)c(C)n1 ZINC000055329926 178387243 /nfs/dbraw/zinc/38/72/43/178387243.db2.gz JBFPFWJSCJBVCI-UHFFFAOYSA-N 0 3 233.315 1.134 50 0 BDAAHN COc1ccc(CNC[C@H](C)O)cc1OC ZINC000000268963 342681768 /nfs/dbraw/zinc/68/17/68/342681768.db2.gz QWSXDJLRBJHSGL-VIFPVBQESA-N 0 3 225.288 1.174 50 0 BDAAHN CCOc1ccccc1OC[C@H]1CNCCO1 ZINC000001999403 342714222 /nfs/dbraw/zinc/71/42/22/342714222.db2.gz YWPHCCPCQOJSGZ-LLVKDONJSA-N 0 3 237.299 1.453 50 0 world BDAAHN OCCNCCOc1cccc(Cl)c1 ZINC000002933291 342728384 /nfs/dbraw/zinc/72/83/84/342728384.db2.gz LGSGTFVNYYTOHU-UHFFFAOYSA-N 0 3 215.680 1.301 50 0 BDAAHN Cc1cc(C(=O)NCCN(C)C)c(C)o1 ZINC000004749996 342751504 /nfs/dbraw/zinc/75/15/04/342751504.db2.gz LXVLEUMNWRGTEO-UHFFFAOYSA-N 0 3 210.277 1.188 50 0 BDAAHN CCN1CCC[C@@H]1CNC(=O)c1ccccc1N ZINC000008733325 342804064 /nfs/dbraw/zinc/80/40/64/342804064.db2.gz GRBYMPJDJOWNJV-LLVKDONJSA-N 0 3 247.342 1.483 50 0 BDAAHN CCOc1ccc(CNCCO)cc1Cl ZINC000010473821 342836516 /nfs/dbraw/zinc/83/65/16/342836516.db2.gz FCTDHBDZOPQFDQ-UHFFFAOYSA-N 0 3 229.707 1.821 50 0 BDAAHN CCN1CCC(NC(=O)C2CCC2)CC1 ZINC000016602796 342913265 /nfs/dbraw/zinc/91/32/65/342913265.db2.gz DFYZAWLXXYZTHK-UHFFFAOYSA-N 0 3 210.321 1.387 50 0 BDAAHN Nc1ccnn1[C@H]1CCN(Cc2ccccc2)C1 ZINC000020596049 342992158 /nfs/dbraw/zinc/99/21/58/342992158.db2.gz PCEMWNOPCGJGPF-ZDUSSCGKSA-N 0 3 242.326 1.912 50 0 BDAAHN COc1ccc(CN2CCC(O)CC2)cc1 ZINC000022779329 187223992 /nfs/dbraw/zinc/22/39/92/187223992.db2.gz NQVMHMLNRGHKEX-UHFFFAOYSA-N 0 3 221.300 1.652 50 0 BDAAHN CC(C)CN(C(=O)CN)C1CCCCC1 ZINC000076585704 343052181 /nfs/dbraw/zinc/05/21/81/343052181.db2.gz ZMNMDNWAXQKUOT-UHFFFAOYSA-N 0 3 212.337 1.762 50 0 BDAAHN N[C@@H](c1ccncc1)[C@@H](N)c1ccncc1 ZINC000022594469 343052227 /nfs/dbraw/zinc/05/22/27/343052227.db2.gz HWXSNBQACUQDTF-RYUDHWBXSA-N 0 3 214.272 1.176 50 0 BDAAHN CC1(C)OCC[C@H]1NCc1cncc(F)c1 ZINC000328370931 187230162 /nfs/dbraw/zinc/23/01/62/187230162.db2.gz IMTVNAFPHAINRV-LLVKDONJSA-N 0 3 224.279 1.878 50 0 BDAAHN CC(C)(C)c1n[nH]cc1CNCCn1cccn1 ZINC000069927074 343079927 /nfs/dbraw/zinc/07/99/27/343079927.db2.gz YWCFKEOLRAGGGT-UHFFFAOYSA-N 0 3 247.346 1.694 50 0 BDAAHN Cn1cc([C@@H](N)c2ccc(F)cc2)cn1 ZINC000026513664 343106469 /nfs/dbraw/zinc/10/64/69/343106469.db2.gz VATVWSAVGRBYFG-NSHDSACASA-N 0 3 205.236 1.607 50 0 BDAAHN CN1CCC(O)(Cc2cccc(Cl)n2)CC1 ZINC000039121562 343116816 /nfs/dbraw/zinc/11/68/16/343116816.db2.gz FSSQFXBTQFOLCC-UHFFFAOYSA-N 0 3 240.734 1.734 50 0 BDAAHN O=C1CCNCCN1Cc1ccc(Cl)cc1 ZINC000042784345 343453927 /nfs/dbraw/zinc/45/39/27/343453927.db2.gz JOFRNYDNUYDLBF-UHFFFAOYSA-N 0 3 238.718 1.662 50 0 BDAAHN COc1cccc(CNC2CC(O)C2)c1 ZINC000084442483 343531084 /nfs/dbraw/zinc/53/10/84/343531084.db2.gz WRGNLCUGZYZLHJ-UHFFFAOYSA-N 0 3 207.273 1.308 50 0 BDAAHN N[C@H]1CCN(c2ccc(C(F)(F)F)cc2)C1=O ZINC000049647319 343604838 /nfs/dbraw/zinc/60/48/38/343604838.db2.gz ONDREYOIMVPCBX-VIFPVBQESA-N 0 3 244.216 1.769 50 0 BDAAHN COC(=O)CCN1CCc2ccccc2C1 ZINC000020303496 343630248 /nfs/dbraw/zinc/63/02/48/343630248.db2.gz LGCHTHNCFDGWBW-UHFFFAOYSA-N 0 3 219.284 1.608 50 0 in-vitro BDAAHN CC(C)=CCN1CCC[C@H]1C(=O)N(C)C ZINC000065622604 187273862 /nfs/dbraw/zinc/27/38/62/187273862.db2.gz OQMHJQMPEFEYPB-NSHDSACASA-N 0 3 210.321 1.505 50 0 BDAAHN OC[C@H]1CSC[C@@H](c2ccccc2)N1 ZINC000068575694 187275175 /nfs/dbraw/zinc/27/51/75/187275175.db2.gz UWFUIBSJCDOJPV-QWRGUYRKSA-N 0 3 209.314 1.425 50 0 BDAAHN CC(C)(N)c1cn(-c2ccccc2)nn1 ZINC000069679112 187275219 /nfs/dbraw/zinc/27/52/19/187275219.db2.gz HGLOSPIHZHKENM-UHFFFAOYSA-N 0 3 202.261 1.461 50 0 BDAAHN CC1(C)OC[C@H](COc2ccnc(N)c2)O1 ZINC000071788759 187276494 /nfs/dbraw/zinc/27/64/94/187276494.db2.gz OXYIHRSZXWMHPH-VIFPVBQESA-N 0 3 224.260 1.194 50 0 BDAAHN Cc1ccc(CNCC[S@@](C)=O)cc1 ZINC000089633240 178608835 /nfs/dbraw/zinc/60/88/35/178608835.db2.gz LSROWRYRWJRJPK-AWEZNQCLSA-N 0 3 211.330 1.463 50 0 BDAAHN CCc1ccc(CN2CCC(C(N)=O)CC2)cc1 ZINC000004714850 343974334 /nfs/dbraw/zinc/97/43/34/343974334.db2.gz OGFXFJQUTJQBGY-UHFFFAOYSA-N 0 3 246.354 1.946 50 0 BDAAHN CC(=O)NC[C@@H]1CCCN(Cc2cccn2C)C1 ZINC000095430362 187288342 /nfs/dbraw/zinc/28/83/42/187288342.db2.gz BTZUAVOEPOVVHL-ZDUSSCGKSA-N 0 3 249.358 1.373 50 0 BDAAHN CC(C)c1nccc(N2CC(N(C)C)C2)n1 ZINC000095986696 187288716 /nfs/dbraw/zinc/28/87/16/187288716.db2.gz GAWWEGRMGDOLDX-UHFFFAOYSA-N 0 3 220.320 1.350 50 0 BDAAHN CCN1CCC[C@H]1CNCc1ccccn1 ZINC000095223305 344334053 /nfs/dbraw/zinc/33/40/53/344334053.db2.gz KEWZRWGYHXXRLK-ZDUSSCGKSA-N 0 3 219.332 1.656 50 0 BDAAHN CCOc1ccc([C@@H](N)CC(=O)OC)cc1 ZINC000000206850 344640862 /nfs/dbraw/zinc/64/08/62/344640862.db2.gz RLNCOJXWYPRKIK-NSHDSACASA-N 0 3 223.272 1.648 50 0 BDAAHN Cc1ccc([C@@]2(O)CN3CCC2CC3)cc1 ZINC000000499783 178880721 /nfs/dbraw/zinc/88/07/21/178880721.db2.gz PWBRXJMRRWCPCJ-AWEZNQCLSA-N 0 3 217.312 1.908 50 0 BDAAHN CO[C@]1(C)C[C@H](N[C@@H]2CCN(C)C2=O)C1(C)C ZINC000095962725 345686836 /nfs/dbraw/zinc/68/68/36/345686836.db2.gz NPUCIVQCQQHTLE-GBIKHYSHSA-N 0 3 240.347 1.010 50 0 BDAAHN c1cnc(N2CCN(C3CCCC3)CC2)nc1 ZINC000074271796 345821387 /nfs/dbraw/zinc/82/13/87/345821387.db2.gz ZUTPBKAGMGXHLX-UHFFFAOYSA-N 0 3 232.331 1.541 50 0 BDAAHN CC(=O)N1CCN(C2CCC(C)CC2)CC1 ZINC000019636250 187313450 /nfs/dbraw/zinc/31/34/50/187313450.db2.gz SDCCYOVPPGOLLY-UHFFFAOYSA-N 0 3 224.348 1.729 50 0 BDAAHN CC(C)C[C@@H](N)C(=O)Nc1cccnc1 ZINC000019506307 187313755 /nfs/dbraw/zinc/31/37/55/187313755.db2.gz AVWVIJOKCTVMSJ-SNVBAGLBSA-N 0 3 207.277 1.394 50 0 BDAAHN Cc1cccc(C2CC(NC3(C(N)=O)CC3)C2)c1 ZINC000095940814 179051895 /nfs/dbraw/zinc/05/18/95/179051895.db2.gz GSAPIGJVXDICDO-UHFFFAOYSA-N 0 3 244.338 1.849 50 0 BDAAHN Cc1cccc(CN(C)C[C@H]2COCCO2)c1 ZINC000216049209 179066962 /nfs/dbraw/zinc/06/69/62/179066962.db2.gz GJDLPPZKOOIBDA-AWEZNQCLSA-N 0 3 235.327 1.842 50 0 BDAAHN Cc1cccc(CNC[C@H]2CN(C)CCO2)c1C ZINC000105472535 179093497 /nfs/dbraw/zinc/09/34/97/179093497.db2.gz WTQBGDBKFOGCLV-HNNXBMFYSA-N 0 3 248.370 1.724 50 0 BDAAHN Cc1cccc(NC(=O)[C@@H](N)C(C)C)c1 ZINC000011958543 179137621 /nfs/dbraw/zinc/13/76/21/179137621.db2.gz WNGMLRIVMOGEAF-NSHDSACASA-N 0 3 206.289 1.917 50 0 BDAAHN Cc1cccc([C@H]2CCCN2CC(N)=O)c1C ZINC000098013275 179204272 /nfs/dbraw/zinc/20/42/72/179204272.db2.gz IVIOGHHJUOEXIP-CYBMUJFWSA-N 0 3 232.327 1.926 50 0 BDAAHN Cc1ccccc1C(C)(C)CNC(=O)CN ZINC000083910283 179253784 /nfs/dbraw/zinc/25/37/84/179253784.db2.gz CABCXIHTLNRYPL-UHFFFAOYSA-N 0 3 220.316 1.348 50 0 BDAAHN CCCC[C@@H](N)C(=O)N1CCO[C@H](CCC)C1 ZINC000195554873 347639840 /nfs/dbraw/zinc/63/98/40/347639840.db2.gz VCSCHZWKMCYFOK-VXGBXAGGSA-N 0 3 242.363 1.531 50 0 BDAAHN Cc1ccccc1CN1CCN(C)CC1 ZINC000019537589 179274424 /nfs/dbraw/zinc/27/44/24/179274424.db2.gz ASNZWAPWDAKYIU-UHFFFAOYSA-N 0 3 204.317 1.742 50 0 BDAAHN CC(C)[C@H](NC1CCOCC1)c1ncnn1C ZINC000534634866 323156885 /nfs/dbraw/zinc/15/68/85/323156885.db2.gz UEPUTNRXOHPHNF-NSHDSACASA-N 0 3 238.335 1.281 50 0 BDAAHN Cn1cc(CNCC[C@H]2CCCO2)cn1 ZINC000038054777 350301074 /nfs/dbraw/zinc/30/10/74/350301074.db2.gz GGDISLNOESKPGQ-LLVKDONJSA-N 0 3 209.293 1.079 50 0 BDAAHN Cc1cc(C(=O)NC[C@@H]2CCN(C3CC3)C2)on1 ZINC000040522672 350370433 /nfs/dbraw/zinc/37/04/33/350370433.db2.gz RMEQNIBEXZZXGC-JTQLQIEISA-N 0 3 249.314 1.197 50 0 BDAAHN CC(C)COCCN(C)C[C@@H]1CCCO1 ZINC000225723304 191133094 /nfs/dbraw/zinc/13/30/94/191133094.db2.gz LWSJPZIISYZHFT-LBPRGKRZSA-N 0 3 215.337 1.770 50 0 BDAAHN CC(C)CN1CCN(Cc2ccccn2)CC1 ZINC000044873471 352469949 /nfs/dbraw/zinc/46/99/49/352469949.db2.gz RCDAQGUJYHRZDK-UHFFFAOYSA-N 0 3 233.359 1.855 50 0 BDAAHN CC(C)N(CC(N)=O)C[C@H]1CCCN1C ZINC000328599670 188051460 /nfs/dbraw/zinc/05/14/60/188051460.db2.gz SUGSVKWGXYRJGW-SNVBAGLBSA-N 0 3 213.325 1.326 50 0 BDAAHN NC(=O)C[C@H]1CCCCN1Cc1ccsc1 ZINC000092589301 181246480 /nfs/dbraw/zinc/24/64/80/181246480.db2.gz PSJCKPRJSOJJKJ-LLVKDONJSA-N 0 3 238.356 1.978 50 0 BDAAHN NC(=O)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000000278817 181281088 /nfs/dbraw/zinc/28/10/88/181281088.db2.gz DPWAZNKOJKMLTR-NSHDSACASA-N 0 3 236.290 1.523 50 0 BDAAHN CCSCCNC1(C)CN(C(=O)OC)C1 ZINC000380352450 356732001 /nfs/dbraw/zinc/73/20/01/356732001.db2.gz VRIUJDOCINIYLF-UHFFFAOYSA-N 0 3 232.349 1.170 50 0 BDAAHN NCc1cc(-c2cc(N)ccc2F)n[nH]1 ZINC000685949395 538892384 /nfs/dbraw/zinc/89/23/84/538892384.db2.gz PMQZPUKZYBIEDJ-UHFFFAOYSA-N 0 3 206.224 1.257 50 0 BDAAHN CCOc1ccc(N2C[C@@H](CN)OC2=O)cc1 ZINC000019669133 359950756 /nfs/dbraw/zinc/95/07/56/359950756.db2.gz LHCNCRIXJLAAQT-LLVKDONJSA-N 0 3 236.271 1.369 50 0 BDAAHN c1cnn([C@H]2CCCN([C@@H]3CCOC3)C2)c1 ZINC000095442093 360336811 /nfs/dbraw/zinc/33/68/11/360336811.db2.gz ONIKGHANEVHOAU-NWDGAFQWSA-N 0 3 221.304 1.309 50 0 BDAAHN CCSCCN[C@H](C)c1n[nH]c(C)n1 ZINC000379585935 361108513 /nfs/dbraw/zinc/10/85/13/361108513.db2.gz QEDPNDIWDOJTKE-SSDOTTSWSA-N 0 3 214.338 1.517 50 0 BDAAHN C[C@@H](C(N)=O)N1CCC(Cc2ccccc2)CC1 ZINC000007341702 361590730 /nfs/dbraw/zinc/59/07/30/361590730.db2.gz RCCUCRDEGASZIE-LBPRGKRZSA-N 0 3 246.354 1.815 50 0 BDAAHN Cc1nonc1CN[C@@H](C)CCn1ccnc1C ZINC000584886002 369034171 /nfs/dbraw/zinc/03/41/71/369034171.db2.gz WMEHZZQIVBPWRK-VIFPVBQESA-N 0 3 249.318 1.451 50 0 BDAAHN COc1cc(N2CC[C@@H](N)[C@H](F)C2)ccc1N ZINC000200028532 369349156 /nfs/dbraw/zinc/34/91/56/369349156.db2.gz CVDXHDWVHRKADF-NXEZZACHSA-N 0 3 239.294 1.153 50 0 BDAAHN Cc1noc2ncnc(NCCN3CCCC3)c12 ZINC000020575151 371299504 /nfs/dbraw/zinc/29/95/04/371299504.db2.gz STSTZGNPJJNUKI-UHFFFAOYSA-N 0 3 247.302 1.434 50 0 BDAAHN C[C@H](N)C(=O)N1CCC[C@@H]2CCC[C@@H](C)[C@H]21 ZINC000230305499 371889558 /nfs/dbraw/zinc/88/95/58/371889558.db2.gz BGLHZGJZCRWPCM-NOOOWODRSA-N 0 3 224.348 1.761 50 0 BDAAHN CC(C(=O)NC1CCCCCC1)S(C)(=O)=O ZINC000040105224 373107844 /nfs/dbraw/zinc/10/78/44/373107844.db2.gz ZVYAFNHMUFNNED-VIFPVBQESA-N 0 3 247.360 1.259 50 0 BDAAHN CC(=O)N1CCN(CC2CCCCC2)CC1 ZINC000040468290 373283126 /nfs/dbraw/zinc/28/31/26/373283126.db2.gz KBTNZLBAEJDRFA-UHFFFAOYSA-N 0 3 224.348 1.731 50 0 BDAAHN CCN1CCC[C@@H](NCc2c[nH]nc2C)C1 ZINC000040502720 373360011 /nfs/dbraw/zinc/36/00/11/373360011.db2.gz XERDKYKXOQOEOQ-GFCCVEGCSA-N 0 3 222.336 1.292 50 0 BDAAHN Cc1ncc(CN[C@@H]2CCc3ncnn3C2)s1 ZINC000069652202 373567834 /nfs/dbraw/zinc/56/78/34/373567834.db2.gz HRJDHQIHRTVXEI-SECBINFHSA-N 0 3 249.343 1.148 50 0 BDAAHN O=C(Nc1ccc2c(c1)CNC2)C(F)(F)F ZINC000307144688 182363999 /nfs/dbraw/zinc/36/39/99/182363999.db2.gz IMNIQIOSXBSRON-UHFFFAOYSA-N 0 3 230.189 1.791 50 0 BDAAHN O=C(Nc1ccccc1)[C@H]1CCCCN1 ZINC000019411269 182377197 /nfs/dbraw/zinc/37/71/97/182377197.db2.gz MFCCQIZJSIYKQV-LLVKDONJSA-N 0 3 204.273 1.767 50 0 BDAAHN CCOC(=O)N1CCN([C@@H]2CC[C@@H](C)C2)CC1 ZINC000000215999 170240272 /nfs/dbraw/zinc/24/02/72/170240272.db2.gz OWVOYDCGWMWYSR-VXGBXAGGSA-N 0 3 240.347 1.949 50 0 BDAAHN OC[C@@H]1CCCCN1Cc1ccc2c(c1)OCO2 ZINC000000209105 183116321 /nfs/dbraw/zinc/11/63/21/183116321.db2.gz GFONFNSZYRSLMG-LBPRGKRZSA-N 0 3 249.310 1.762 50 0 BDAAHN OC[C@@H]1CN(Cc2ccccc2)CC[C@H]1F ZINC000072267119 183128463 /nfs/dbraw/zinc/12/84/63/183128463.db2.gz VUSIMSUGLBODCD-QWHCGFSZSA-N 0 3 223.291 1.839 50 0 BDAAHN O[C@@H](CNCc1ccncc1)c1ccccc1 ZINC000019871986 183179826 /nfs/dbraw/zinc/17/98/26/183179826.db2.gz RNQIHZNYBSBNCC-AWEZNQCLSA-N 0 3 228.295 1.905 50 0 BDAAHN O[C@H](CN[C@H]1CCCSC1)c1ccco1 ZINC000163970229 183225648 /nfs/dbraw/zinc/22/56/48/183225648.db2.gz YLSIFOSJOWRYNU-VHSXEESVSA-N 0 3 227.329 1.798 50 0 BDAAHN O[C@H]1CCCC[C@H]1NCc1cccc2c1OCO2 ZINC000040667466 183233921 /nfs/dbraw/zinc/23/39/21/183233921.db2.gz DTHVCOVZCWXTNT-NEPJUHHUSA-N 0 3 249.310 1.808 50 0 BDAAHN CCCN1CCN(CC(C)C)[C@H](CCO)C1 ZINC000039515299 169202585 /nfs/dbraw/zinc/20/25/85/169202585.db2.gz VQHBOBRKMQPOLE-CYBMUJFWSA-N 0 3 228.380 1.421 50 0 BDAAHN CCCNC(=O)CN(C)[C@H]1CCC[C@H]1SC ZINC000245289615 169219968 /nfs/dbraw/zinc/21/99/68/169219968.db2.gz DAYPNXYGRUUPEJ-WDEREUQCSA-N 0 3 244.404 1.729 50 0 BDAAHN CCCSCC(=O)NC[C@@H]1CCCN(C)C1 ZINC000067678639 169337662 /nfs/dbraw/zinc/33/76/62/169337662.db2.gz KVTQSCFTOQPAHP-NSHDSACASA-N 0 3 244.404 1.588 50 0 BDAAHN CCC[C@@H](C)N1CCN2CCOC[C@@H]2C1 ZINC000330031800 169367320 /nfs/dbraw/zinc/36/73/20/169367320.db2.gz DMIRQNCZLNRQOI-NEPJUHHUSA-N 0 3 212.337 1.191 50 0 BDAAHN Brc1cccc(N2CCNCC2)c1 ZINC000002529849 532969000 /nfs/dbraw/zinc/96/90/00/532969000.db2.gz DOYNABJKDZARLF-UHFFFAOYSA-N 0 3 241.132 1.859 50 0 in-vitro BDAAHN Brc1cccc(N2CCNCC2)n1 ZINC000015080663 532968132 /nfs/dbraw/zinc/96/81/32/532968132.db2.gz WBRRYSNZMKKYLZ-UHFFFAOYSA-N 0 3 242.120 1.254 50 0 BDAAHN CC(C)(C)OC(=O)N[C@@H]1CCNC[C@H]1F ZINC000066339514 383858769 /nfs/dbraw/zinc/85/87/69/383858769.db2.gz MPIIBGAKGQZLDK-HTQZYQBOSA-N 0 3 218.272 1.211 50 0 BDAAHN CC[C@@H](N)C(=O)N(Cc1ccccc1)C1CC1 ZINC000036871808 383916289 /nfs/dbraw/zinc/91/62/89/383916289.db2.gz LUQMHLXUBRTTJU-CYBMUJFWSA-N 0 3 232.327 1.915 50 0 BDAAHN CCC[C@H](N)C(=O)N(C)Cc1cccc(F)c1 ZINC000036873054 383917266 /nfs/dbraw/zinc/91/72/66/383917266.db2.gz HUAAIFLKUBUYIA-LBPRGKRZSA-N 0 3 238.306 1.912 50 0 BDAAHN CC[C@H](N)C(=O)N[C@H](C)c1cccs1 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ZINC000062810009 385190037 /nfs/dbraw/zinc/19/00/37/385190037.db2.gz DCNCFTDPXVZMTF-UHFFFAOYSA-N 0 3 218.178 1.451 50 0 BDAAHN C[C@H](O)CN(C)Cc1ccc(N2CCCC2)nc1 ZINC000130789176 385284141 /nfs/dbraw/zinc/28/41/41/385284141.db2.gz CYWJKBBZNNWCEE-LBPRGKRZSA-N 0 3 249.358 1.494 50 0 BDAAHN CN(C)CCCN1CCC(=O)[C@@H]2CCCC[C@H]21 ZINC000216059209 385858684 /nfs/dbraw/zinc/85/86/84/385858684.db2.gz XRHMZCPDNZTCHO-CHWSQXEVSA-N 0 3 238.375 1.772 50 0 BDAAHN COCCNCc1c[nH]nc1-c1cccs1 ZINC000012774408 386139480 /nfs/dbraw/zinc/13/94/80/386139480.db2.gz GXDFBUGNWXDDEX-UHFFFAOYSA-N 0 3 237.328 1.874 50 0 BDAAHN CCN(C)C(=O)[C@H](C)[C@H](N)c1ccccc1 ZINC000087645614 386944763 /nfs/dbraw/zinc/94/47/63/386944763.db2.gz ZOVRAVIXLZRVLR-PWSUYJOCSA-N 0 3 220.316 1.801 50 0 BDAAHN C[S@](=O)c1ccc(CNC(C)(C)CO)cc1 ZINC000085322953 387455186 /nfs/dbraw/zinc/45/51/86/387455186.db2.gz UZGBITXRKXRAJZ-MRXNPFEDSA-N 0 3 241.356 1.285 50 0 BDAAHN c1cc2ccnc(N3CCNCC3)c2s1 ZINC000026896043 387805313 /nfs/dbraw/zinc/80/53/13/387805313.db2.gz FJGAJXIEIOCUFQ-UHFFFAOYSA-N 0 3 219.313 1.706 50 0 in-vitro BDAAHN c1nncn1[C@@H]1CCN(Cc2ccccc2)C1 ZINC000065385552 388260665 /nfs/dbraw/zinc/26/06/65/388260665.db2.gz OLZQXQYQWJKISZ-CYBMUJFWSA-N 0 3 228.299 1.725 50 0 BDAAHN CCN(CC)C(=O)CN1CCSCC[C@H]1C ZINC000170616721 388257951 /nfs/dbraw/zinc/25/79/51/388257951.db2.gz DYLCWCXZWSZKHK-LLVKDONJSA-N 0 3 244.404 1.682 50 0 BDAAHN CC(C)[C@H](C)NCc1nncn1C(C)C ZINC000090038401 388383114 /nfs/dbraw/zinc/38/31/14/388383114.db2.gz DIHOJEPZWZYKSF-JTQLQIEISA-N 0 3 210.325 1.993 50 0 BDAAHN CCCCNC(=O)N[C@@H](C)C1=CCN(C)CC1 ZINC000357763340 388395192 /nfs/dbraw/zinc/39/51/92/388395192.db2.gz RBKGPSXOQYSEMV-NSHDSACASA-N 0 3 239.363 1.736 50 0 BDAAHN CC[C@@H](C)N1CCC(F)(F)[C@H](CO)C1 ZINC000334696050 388446882 /nfs/dbraw/zinc/44/68/82/388446882.db2.gz OYAXZSJBHQQUTB-BDAKNGLRSA-N 0 3 207.264 1.734 50 0 BDAAHN CC1(C)OCC[C@@H]1NCc1cncc(F)c1 ZINC000328370932 388413023 /nfs/dbraw/zinc/41/30/23/388413023.db2.gz 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1.645 50 0 BDAAHN C[C@H](N)C(=O)Nc1nc(-c2ccccn2)cs1 ZINC000096999973 388830545 /nfs/dbraw/zinc/83/05/45/388830545.db2.gz CURUKLLKOQSWEH-ZETCQYMHSA-N 0 3 248.311 1.491 50 0 BDAAHN FC(F)(F)c1ccnc(N2CCNCC2)c1 ZINC000020286831 132331084 /nfs/dbraw/zinc/33/10/84/132331084.db2.gz GRKRSFCFKGOSNB-UHFFFAOYSA-N 0 3 231.221 1.510 50 0 BDAAHN C[C@H](C1CC1)N(C)CC(=O)N(C)C1CC1 ZINC000071825432 398018841 /nfs/dbraw/zinc/01/88/41/398018841.db2.gz RKOZWDUXZDHYGX-SECBINFHSA-N 0 3 210.321 1.338 50 0 BDAAHN Brc1ccc([C@H]2CNCCN2)s1 ZINC000022028799 166099455 /nfs/dbraw/zinc/09/94/55/166099455.db2.gz WDZOKSYMGVOWFV-ZCFIWIBFSA-N 0 3 247.161 1.745 50 0 BDAAHN Brc1ccc2c(c1)CNCCN2 ZINC000012648894 166100239 /nfs/dbraw/zinc/10/02/39/166100239.db2.gz DAONFGRTRQNHRV-UHFFFAOYSA-N 0 3 227.105 1.964 50 0 BDAAHN CC(C)[C@@H](C)NCc1nncn1C(C)C ZINC000090038400 167383506 /nfs/dbraw/zinc/38/35/06/167383506.db2.gz DIHOJEPZWZYKSF-SNVBAGLBSA-N 0 3 210.325 1.993 50 0 BDAAHN CC1=CCC[C@@H](C)[C@H]1CNCc1ncnn1C ZINC000152611201 168101387 /nfs/dbraw/zinc/10/13/87/168101387.db2.gz OWMKWDJAEDGDTD-NEPJUHHUSA-N 0 3 234.347 1.897 50 0 BDAAHN CC1CCN(C(=O)[C@H]2CCCCN2)CC1 ZINC000004287486 168175719 /nfs/dbraw/zinc/17/57/19/168175719.db2.gz ZDXLYSKUSYNTAK-LLVKDONJSA-N 0 3 210.321 1.387 50 0 BDAAHN CC[C@H](C)NC(=S)NC[C@H]1CCCN1CC ZINC000035185072 171338232 /nfs/dbraw/zinc/33/82/32/171338232.db2.gz BZQMEGHEMKZQNH-WDEREUQCSA-N 0 3 243.420 1.733 50 0 BDAAHN CN(C)C(=O)[C@@H](c1ccccc1)N1CCCC1 ZINC000032751272 172383385 /nfs/dbraw/zinc/38/33/85/172383385.db2.gz RKAHKFHKGQWJAR-CYBMUJFWSA-N 0 3 232.327 1.912 50 0 BDAAHN CN(C)C(=O)[C@H](CN)Cc1ccc(F)cc1 ZINC000050304574 172384763 /nfs/dbraw/zinc/38/47/63/172384763.db2.gz JYZWVOVXGVVHCJ-JTQLQIEISA-N 0 3 224.279 1.031 50 0 BDAAHN CN(C)C(=O)[C@H](c1ccccc1)N1CCCC1 ZINC000032751271 172386115 /nfs/dbraw/zinc/38/61/15/172386115.db2.gz RKAHKFHKGQWJAR-ZDUSSCGKSA-N 0 3 232.327 1.912 50 0 BDAAHN CN(C)C[C@H]1CCc2ccccc2C1=O ZINC000003593575 172497105 /nfs/dbraw/zinc/49/71/05/172497105.db2.gz 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CNCc1cc2cccc3c2n(c1=O)CC3 ZINC000008733258 173388137 /nfs/dbraw/zinc/38/81/37/173388137.db2.gz MALXQKOSFVSXSN-UHFFFAOYSA-N 0 3 214.268 1.277 50 0 biogenic BDAAHN CNCc1nc(-c2ccc3c(c2)OCO3)c[nH]1 ZINC000036877245 173394983 /nfs/dbraw/zinc/39/49/83/173394983.db2.gz YCGRQKXRDCOIGD-UHFFFAOYSA-N 0 3 231.255 1.525 50 0 BDAAHN COCCNCCNC(=O)C1CCCCCC1 ZINC000212806093 174332011 /nfs/dbraw/zinc/33/20/11/174332011.db2.gz BASKKYMXHZCZPR-UHFFFAOYSA-N 0 3 242.363 1.309 50 0 BDAAHN COC[C@@H]1CCCN(C(=O)[C@@H](N)C(C)(C)C)C1 ZINC000195543452 174502319 /nfs/dbraw/zinc/50/23/19/174502319.db2.gz HUFCTXNUIDZTCU-GHMZBOCLSA-N 0 3 242.363 1.245 50 0 BDAAHN CO[C@H]1CCCC[C@@H]1NCC(=O)NC(C)C ZINC000037262831 174875009 /nfs/dbraw/zinc/87/50/09/174875009.db2.gz VBYFMUOQFLICQV-QWRGUYRKSA-N 0 3 228.336 1.058 50 0 BDAAHN COc1cc2c(c(OC)c1OC)[C@@H](C)NCC2 ZINC000004566085 175020741 /nfs/dbraw/zinc/02/07/41/175020741.db2.gz VMFUYWSNWQYUTG-MRVPVSSYSA-N 0 3 237.299 1.919 50 0 in-vitro BDAAHN COc1ccc(-c2cc(CN)ncn2)cc1 ZINC000020384129 175031479 /nfs/dbraw/zinc/03/14/79/175031479.db2.gz XUHUZPJVMQDVPG-UHFFFAOYSA-N 0 3 215.256 1.611 50 0 BDAAHN COc1ccc(/C=C/C(=O)NCCN(C)C)cc1 ZINC000010111495 175047216 /nfs/dbraw/zinc/04/72/16/175047216.db2.gz RVIFEGIFGXTRNO-RMKNXTFCSA-N 0 3 248.326 1.386 50 0 BDAAHN COc1ccc(C(=O)NC2CCN(C)CC2)cc1 ZINC000000039081 175058547 /nfs/dbraw/zinc/05/85/47/175058547.db2.gz QINQLOVXHARUIJ-UHFFFAOYSA-N 0 3 248.326 1.519 50 0 BDAAHN COc1ccc(N)cc1OCCN(C)C ZINC000013806207 175138628 /nfs/dbraw/zinc/13/86/28/175138628.db2.gz WFMRAKZOFYATRY-UHFFFAOYSA-N 0 3 210.277 1.218 50 0 BDAAHN COc1ccc(NC(=O)[C@@H](N)C(C)C)cc1 ZINC000011958687 175145170 /nfs/dbraw/zinc/14/51/70/175145170.db2.gz LXHBAITXXCTISP-NSHDSACASA-N 0 3 222.288 1.617 50 0 BDAAHN COc1cccc(CNCCN(C)C)c1OC ZINC000019256801 175264122 /nfs/dbraw/zinc/26/41/22/175264122.db2.gz DRDMCCBSCNOUAW-UHFFFAOYSA-N 0 3 238.331 1.355 50 0 BDAAHN COc1ccccc1[C@H](CN)N1CCOCC1 ZINC000019201087 175353731 /nfs/dbraw/zinc/35/37/31/175353731.db2.gz LLHJMZDWRQDJAN-LBPRGKRZSA-N 0 3 236.315 1.027 50 0 BDAAHN C[C@@H]1CCCN(C(=O)[C@H]2CCCCN2)C1 ZINC000019412105 176094657 /nfs/dbraw/zinc/09/46/57/176094657.db2.gz LBUYTNUCAWAENU-GHMZBOCLSA-N 0 3 210.321 1.387 50 0 BDAAHN C[C@@H]1CCCN(CCNC(=O)N2CCCC2)C1 ZINC000071933243 176098901 /nfs/dbraw/zinc/09/89/01/176098901.db2.gz JLDKYVLDSVQGFS-GFCCVEGCSA-N 0 3 239.363 1.524 50 0 BDAAHN C[C@@H]1CN(C(=O)CN2CCCCCC2)CCO1 ZINC000058403705 176246577 /nfs/dbraw/zinc/24/65/77/176246577.db2.gz WQGKPQUYXBEZSR-GFCCVEGCSA-N 0 3 240.347 1.110 50 0 BDAAHN C[C@H]1CC(C)(C)C[C@H]1NCc1ncnn1C ZINC000193139645 177063765 /nfs/dbraw/zinc/06/37/65/177063765.db2.gz HMXHGGOHCJIEAH-VHSXEESVSA-N 0 3 222.336 1.729 50 0 BDAAHN C[C@@H](N)C(=O)N1C[C@@H](C)CN(C)c2ccccc21 ZINC000154735806 177240701 /nfs/dbraw/zinc/24/07/01/177240701.db2.gz XZVQHRQGOCHBGS-WDEREUQCSA-N 0 3 247.342 1.453 50 0 BDAAHN C[C@H](C(=O)N1C[C@H](C)C[C@H](C)C1)N1CCCC1 ZINC000043304304 177311209 /nfs/dbraw/zinc/31/12/09/177311209.db2.gz PPTRFPMRCBHLQQ-FRRDWIJNSA-N 0 3 238.375 1.975 50 0 BDAAHN C[C@H]1Cc2ccccc2N1C(=O)[C@]1(F)CCNC1 ZINC000163341777 177390438 /nfs/dbraw/zinc/39/04/38/177390438.db2.gz GCMMLDGCOHMHIJ-HZMBPMFUSA-N 0 3 248.301 1.666 50 0 BDAAHN Cn1ncnc1SCCN1CCCCC1 ZINC000097375555 322972311 /nfs/dbraw/zinc/97/23/11/322972311.db2.gz BLYGTJBAZOSVET-UHFFFAOYSA-N 0 3 226.349 1.393 50 0 BDAAHN O=C1N[C@H]2CCC[C@@H]1CN(Cc1ccoc1)C2 ZINC000670468954 487522684 /nfs/dbraw/zinc/52/26/84/487522684.db2.gz FXIBZJJKXFPKOC-NEPJUHHUSA-N 0 3 234.299 1.380 50 0 BDAAHN Cc1cc(N2CC(N3CCCC3)C2)nc(C)n1 ZINC000585092611 491075536 /nfs/dbraw/zinc/07/55/36/491075536.db2.gz GUZREQJGXWCTHW-UHFFFAOYSA-N 0 3 232.331 1.378 50 0 BDAAHN CN(C)C[C@@H]1COc2ccccc2C1=O ZINC000004362195 491084872 /nfs/dbraw/zinc/08/48/72/491084872.db2.gz OVRQFVONVIPSQQ-SECBINFHSA-N 0 3 205.257 1.440 50 0 BDAAHN Cc1ccnc(-c2n[nH]c([C@@H](C)N)n2)c1 ZINC000082643900 491126242 /nfs/dbraw/zinc/12/62/42/491126242.db2.gz MAIJOWVKWQZREO-SSDOTTSWSA-N 0 3 203.249 1.195 50 0 BDAAHN C/C=C\CCNC(=O)NC[C@@H]1CCCN1CC ZINC000229842018 518556428 /nfs/dbraw/zinc/55/64/28/518556428.db2.gz LHOHNIWHPJIGKD-FHMRSRPSSA-N 0 3 239.363 1.736 50 0 BDAAHN c1ccc(CNCCOc2ccccn2)nc1 ZINC000035287224 526471901 /nfs/dbraw/zinc/47/19/01/526471901.db2.gz DLTPOKOEWYWQAP-UHFFFAOYSA-N 0 3 229.283 1.645 50 0 BDAAHN CNC(=O)[C@@H]1CCC[C@@H]1N[C@@H](C)c1ccccn1 ZINC000253394210 536363261 /nfs/dbraw/zinc/36/32/61/536363261.db2.gz ALWORZOEFFWKAC-LOWVWBTDSA-N 0 3 247.342 1.647 50 0 BDAAHN COCCOc1ccccc1N1CCNCC1 ZINC000043461309 536735904 /nfs/dbraw/zinc/73/59/04/536735904.db2.gz NFRLINULGVNEBU-UHFFFAOYSA-N 0 3 236.315 1.121 50 0 BDAAHN O=C1N=C2C=CC=CN2C(=O)C1c1ccccc1 ZINC000003086175 537960885 /nfs/dbraw/zinc/96/08/85/537960885.db2.gz SAGNZOWBDHLCJD-LBPRGKRZSA-N 0 3 238.246 1.621 50 0 BDAAHN Cc1cnccc1CCN[C@@H]1C(=O)NCC1(C)C ZINC000877870930 590434191 /nfs/dbraw/zinc/43/41/91/590434191.db2.gz IVUKWACLMOJZIM-GFCCVEGCSA-N 0 3 247.342 1.047 50 0 BDAAHN c1cnn(C2CN(CC3CCCC3)C2)c1 ZINC000071879034 642468522 /nfs/dbraw/zinc/46/85/22/642468522.db2.gz BWXQHONKNDRDJG-UHFFFAOYSA-N 0 3 205.305 1.930 50 0 BDAAHN Cc1cc2c(cc1C(=O)CCN(C)C)OCO2 ZINC000022078791 643428230 /nfs/dbraw/zinc/42/82/30/643428230.db2.gz BDMNWHOIWQDYDV-UHFFFAOYSA-N 0 3 235.283 1.858 50 0 BDAAHN Cc1[nH]nc(CN(C)[C@@H](C)CC(N)=O)c1Cl ZINC000952975787 643778880 /nfs/dbraw/zinc/77/88/80/643778880.db2.gz LEPVQRRUBOVCDQ-LURJTMIESA-N 0 3 244.726 1.067 50 0 BDAAHN CSc1ncc(CN[C@H]2CCOC2)n1C ZINC000952983860 644449372 /nfs/dbraw/zinc/44/93/72/644449372.db2.gz YEOAXFHAONUIIR-QMMMGPOBSA-N 0 3 227.333 1.021 50 0 BDAAHN C[C@@H](NC1CCCCC1)C1N=NC(=O)N1C ZINC000585116756 972147424 /nfs/dbraw/zinc/14/74/24/972147424.db2.gz HOHMLSBLOOEQEA-MRVPVSSYSA-N 0 3 224.308 1.504 50 0 BDAAHN CN1CCCCC[C@H]1C(=O)N1CCSCC1 ZINC000823778650 968558853 /nfs/dbraw/zinc/55/88/53/968558853.db2.gz OHFQDSFKIYQYLI-NSHDSACASA-N 0 3 242.388 1.436 50 0 BDAAHN CCC1=NO[C@H](CN2CCC(COC)CC2)C1 ZINC000824372335 968593845 /nfs/dbraw/zinc/59/38/45/968593845.db2.gz YXZCTHRMOFKNHE-ZDUSSCGKSA-N 0 3 240.347 1.900 50 0 BDAAHN Cc1cc(NC(=O)NC[C@H](C)N(C)C)no1 ZINC000031100410 178141054 /nfs/dbraw/zinc/14/10/54/178141054.db2.gz RANKOVUZGXYLCH-ZETCQYMHSA-N 0 3 226.280 1.055 50 0 BDAAHN COc1cc(CN[C@H](C)[C@@H]2CCCO2)ccn1 ZINC000097108708 398237732 /nfs/dbraw/zinc/23/77/32/398237732.db2.gz RZJIXBLIOHEUQF-PWSUYJOCSA-N 0 3 236.315 1.747 50 0 BDAAHN Cc1nc(CCNCc2c[nH]nc2C)cs1 ZINC000097159590 398246948 /nfs/dbraw/zinc/24/69/48/398246948.db2.gz XUHVOXMLLYRSGD-UHFFFAOYSA-N 0 3 236.344 1.815 50 0 BDAAHN CCOC(=O)CSCCN1CCCCC1 ZINC000002184307 342716700 /nfs/dbraw/zinc/71/67/00/342716700.db2.gz QLYPJZORDTZIDW-UHFFFAOYSA-N 0 3 231.361 1.769 50 0 BDAAHN COC(=O)C[C@H](N)c1ccc(Cl)cc1 ZINC000003285419 342732193 /nfs/dbraw/zinc/73/21/93/342732193.db2.gz OWKAREWNOLQNOG-VIFPVBQESA-N 0 3 213.664 1.903 50 0 BDAAHN CCOCCC(=O)N(C)C[C@H]1CCCCN1C ZINC000584899518 342776894 /nfs/dbraw/zinc/77/68/94/342776894.db2.gz YANGHHALWIVPMF-GFCCVEGCSA-N 0 3 242.363 1.356 50 0 BDAAHN CC(C)[C@H](N)C(=O)Nc1ccc(F)cc1 ZINC000011958623 342845232 /nfs/dbraw/zinc/84/52/32/342845232.db2.gz KPNFBSUXROXSCA-JTQLQIEISA-N 0 3 210.252 1.748 50 0 BDAAHN O=C1C=CC2CO[C@H](c3ccccc3)N12 ZINC000012505309 342852780 /nfs/dbraw/zinc/85/27/80/342852780.db2.gz GYAPIMIROZBAGG-CMPLNLGQSA-N 0 3 201.225 1.482 50 0 in-vitro BDAAHN N[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000015014806 342890676 /nfs/dbraw/zinc/89/06/76/342890676.db2.gz USPVRBVWGQTTLY-QMMMGPOBSA-N 0 3 210.664 1.404 50 0 BDAAHN O=C(c1ccc(Cl)cc1)N1CCCNCC1 ZINC000019679982 342953615 /nfs/dbraw/zinc/95/36/15/342953615.db2.gz SPPJCNFPUIZLBA-UHFFFAOYSA-N 0 3 238.718 1.776 50 0 BDAAHN COC(=O)C[C@@H](N)c1ccc(OC)cc1OC ZINC000019784035 342957404 /nfs/dbraw/zinc/95/74/04/342957404.db2.gz CRKWPUWWNLOVGH-SNVBAGLBSA-N 0 3 239.271 1.267 50 0 BDAAHN O=C(CNC[C@H]1CCCO1)Nc1ccccc1 ZINC000020055606 342967371 /nfs/dbraw/zinc/96/73/71/342967371.db2.gz VEEZSQSLLPIGMR-GFCCVEGCSA-N 0 3 234.299 1.394 50 0 BDAAHN O=C1[N-]C(=O)[C@@]2(CC[N@H+](Cc3ccccc3)C2)N1 ZINC000020362927 342984149 /nfs/dbraw/zinc/98/41/49/342984149.db2.gz RZHBDUGHJGKVFY-ZDUSSCGKSA-N 0 3 245.282 1.311 50 0 BDAAHN O=C1[N-]C(=O)[C@@]2(CC[N@@H+](Cc3ccccc3)C2)N1 ZINC000020362927 342984151 /nfs/dbraw/zinc/98/41/51/342984151.db2.gz RZHBDUGHJGKVFY-ZDUSSCGKSA-N 0 3 245.282 1.311 50 0 BDAAHN O=C(c1ccc(F)cc1F)N1CCCNCC1 ZINC000021954492 343029860 /nfs/dbraw/zinc/02/98/60/343029860.db2.gz IFNULIFLCMMIDX-UHFFFAOYSA-N 0 3 240.253 1.400 50 0 BDAAHN C[C@@H](C(=O)Nc1cccc(CN)c1)n1cccn1 ZINC000022211798 343044299 /nfs/dbraw/zinc/04/42/99/343044299.db2.gz AEFLDURKLNJTLF-JTQLQIEISA-N 0 3 244.298 1.542 50 0 BDAAHN CN(C)CCOC(=O)Cc1ccccc1 ZINC000004723173 187247336 /nfs/dbraw/zinc/24/73/36/187247336.db2.gz KJAORRLXEXMTSY-UHFFFAOYSA-N 0 3 207.273 1.334 50 0 BDAAHN C1=Cc2cccc(OC[C@H]3CNCCO3)c2C1 ZINC000000900543 187244926 /nfs/dbraw/zinc/24/49/26/187244926.db2.gz MADRVGBADLFHMO-GFCCVEGCSA-N 0 3 231.295 1.623 50 0 world BDAAHN Fc1ccc(COC2CNC2)c(Cl)c1 ZINC000034928754 343280884 /nfs/dbraw/zinc/28/08/84/343280884.db2.gz ANVZERPGEDJKHL-UHFFFAOYSA-N 0 3 215.655 1.968 50 0 BDAAHN CC(C)(C)OC(=O)N=c1[nH]cc(CN)s1 ZINC000035904877 343305129 /nfs/dbraw/zinc/30/51/29/343305129.db2.gz BJBOIRJERIUSFM-UHFFFAOYSA-N 0 3 229.305 1.949 50 0 BDAAHN CC(C)=CCN1CCO[C@@H](CN(C)C)C1 ZINC000070004939 187258473 /nfs/dbraw/zinc/25/84/73/187258473.db2.gz SFLVGDDRWLACES-LBPRGKRZSA-N 0 3 212.337 1.215 50 0 BDAAHN CC(C)CNC(=O)CN1C[C@@H](C)C[C@H](C)C1 ZINC000048614636 343394410 /nfs/dbraw/zinc/39/44/10/343394410.db2.gz WABPMHBQAVBVRQ-RYUDHWBXSA-N 0 3 226.364 1.737 50 0 BDAAHN CN(CC1CCOCC1)C(=O)[C@H]1CCCCN1 ZINC000042783721 343453681 /nfs/dbraw/zinc/45/36/81/343453681.db2.gz DJZGMOBGCBETFO-GFCCVEGCSA-N 0 3 240.347 1.014 50 0 BDAAHN C([C@@H]1CCCO1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000076710119 187261847 /nfs/dbraw/zinc/26/18/47/187261847.db2.gz ANHZODBVTUMFQD-RWMBFGLXSA-N 0 3 225.332 1.809 50 0 BDAAHN OC1(c2cccc(Br)c2)CNC1 ZINC000222215292 343501465 /nfs/dbraw/zinc/50/14/65/343501465.db2.gz SUWQFRXKQNRNHH-UHFFFAOYSA-N 0 3 228.089 1.240 50 0 BDAAHN O=C1CS[C@H]2N1CCCNC21CCCCC1 ZINC000000102281 344484004 /nfs/dbraw/zinc/48/40/04/344484004.db2.gz ABQNNGKKDURJLS-LLVKDONJSA-N 0 3 240.372 1.584 50 0 biogenic BDAAHN S=C1N[C@H]2CCCC[C@H]2N1CN1CCCC1 ZINC000033688267 344902432 /nfs/dbraw/zinc/90/24/32/344902432.db2.gz JFHUKDUHJMPSOQ-WDEREUQCSA-N 0 3 239.388 1.541 50 0 BDAAHN C[C@@H](C1CCN(C)CC1)N(C)C(=O)C1CCC1 ZINC000095450522 345686307 /nfs/dbraw/zinc/68/63/07/345686307.db2.gz DKXJKSBFYKMCMG-NSHDSACASA-N 0 3 238.375 1.975 50 0 BDAAHN Cc1nnsc1CNCCc1ccncc1C ZINC000397533790 346202475 /nfs/dbraw/zinc/20/24/75/346202475.db2.gz MZEMPAOWQPVUPT-UHFFFAOYSA-N 0 3 248.355 1.882 50 0 BDAAHN Cc1c(CN2CCN3CCCC[C@@H]3C2)cnn1C ZINC000215025078 187318943 /nfs/dbraw/zinc/31/89/43/187318943.db2.gz RJJWRYWZCYGATG-CQSZACIVSA-N 0 3 248.374 1.399 50 0 BDAAHN Cc1cccc(C(=O)NC[C@H](C)N2CCCC2)n1 ZINC000042509771 179018130 /nfs/dbraw/zinc/01/81/30/179018130.db2.gz FCCLDFQTBQUQON-LBPRGKRZSA-N 0 3 247.342 1.604 50 0 BDAAHN Cc1cccc(CC(=O)NC2CCN(C)CC2)c1 ZINC000006732058 179053251 /nfs/dbraw/zinc/05/32/51/179053251.db2.gz OFYIXIRAHGVAGQ-UHFFFAOYSA-N 0 3 246.354 1.748 50 0 BDAAHN Cc1cccc([C@@H]2CCCN2C(=O)[C@H](C)N)n1 ZINC000157547687 179189740 /nfs/dbraw/zinc/18/97/40/179189740.db2.gz FKUGJVBUFUXKJF-JQWIXIFHSA-N 0 3 233.315 1.401 50 0 BDAAHN CN(CCn1cccn1)Cc1ccc(O)cc1 ZINC000195575866 347648727 /nfs/dbraw/zinc/64/87/27/347648727.db2.gz QZUXIIFJVWQGKK-UHFFFAOYSA-N 0 3 231.299 1.721 50 0 BDAAHN Cc1ccccc1CN(C)CCC(N)=O ZINC000016374693 179268495 /nfs/dbraw/zinc/26/84/95/179268495.db2.gz OHWRNBPCFWYNSI-UHFFFAOYSA-N 0 3 206.289 1.302 50 0 BDAAHN C[C@H](N)C(=O)N1CCC[C@@H]2CCCC[C@@H]21 ZINC000036827045 347873098 /nfs/dbraw/zinc/87/30/98/347873098.db2.gz YGQOSTJHICZNQM-DCAQKATOSA-N 0 3 210.321 1.515 50 0 BDAAHN CSCCC(=O)N(C)C[C@H]1CCCN1C ZINC000421702323 192373996 /nfs/dbraw/zinc/37/39/96/192373996.db2.gz JUXIYMPFJVOVFF-SNVBAGLBSA-N 0 3 230.377 1.292 50 0 BDAAHN Cc1ccccc1OC[C@@H](O)CN1CCCC1 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/nfs/dbraw/zinc/23/73/06/181237306.db2.gz XSMXXDCFDPVDAT-ZDUSSCGKSA-N 0 3 232.327 1.993 50 0 BDAAHN C[C@H](Cn1cccn1)NCc1ccncc1 ZINC000035272127 356466827 /nfs/dbraw/zinc/46/68/27/356466827.db2.gz BKPOOQNKYXLDFV-LLVKDONJSA-N 0 3 216.288 1.456 50 0 BDAAHN Cc1cscc1C(=O)N1[C@H](C)CNC[C@@H]1C ZINC000086816321 538559847 /nfs/dbraw/zinc/55/98/47/538559847.db2.gz FNZGUQHOFQBEHQ-AOOOYVTPSA-N 0 3 238.356 1.879 50 0 BDAAHN Cc1cc(C)cc(N2CC[C@@H](N)C2=O)c1 ZINC000049647884 357334679 /nfs/dbraw/zinc/33/46/79/357334679.db2.gz NNEFLPDNEYBWNW-LLVKDONJSA-N 0 3 204.273 1.367 50 0 BDAAHN Cc1occc1C(=O)NC1CCN(C2CC2)CC1 ZINC000029092825 358445629 /nfs/dbraw/zinc/44/56/29/358445629.db2.gz PPMXYURLXXVLJS-UHFFFAOYSA-N 0 3 248.326 1.945 50 0 BDAAHN C[C@@H](NC(=O)N1CCC[C@H](N(C)C)C1)C1CC1 ZINC000071857184 359081625 /nfs/dbraw/zinc/08/16/25/359081625.db2.gz UESMMMJEPNKSFB-PWSUYJOCSA-N 0 3 239.363 1.521 50 0 BDAAHN CCN1CCC(NC(=O)c2ccncc2)CC1 ZINC000016602225 359638952 /nfs/dbraw/zinc/63/89/52/359638952.db2.gz 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ZINC000229604782 181267654 /nfs/dbraw/zinc/26/76/54/181267654.db2.gz GPOBOYYAZZOPIX-MNOVXSKESA-N 0 3 208.305 1.435 50 0 BDAAHN NC(=O)[C@H]1CCN(C/C=C/c2ccc(F)cc2)C1 ZINC000157169252 181282343 /nfs/dbraw/zinc/28/23/43/181282343.db2.gz KQOYTHSIUBQRKP-ISUDXETCSA-N 0 3 248.301 1.646 50 0 BDAAHN CN(CC1CCC1)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000252511400 363489500 /nfs/dbraw/zinc/48/95/00/363489500.db2.gz GJULPFBKSSPPMM-VXGBXAGGSA-N 0 3 245.388 1.684 50 0 BDAAHN Cc1cccc2c1CC[C@@H]2N[C@@H]1CCN(C)C1=O ZINC000095397880 538606828 /nfs/dbraw/zinc/60/68/28/538606828.db2.gz NXVRNKBPFDJDKP-UONOGXRCSA-N 0 3 244.338 1.803 50 0 BDAAHN Cc1nnc([C@H](C)[NH2+][C@@H]2CCC[C@@H]3C[C@@H]32)[n-]1 ZINC000392392899 357150963 /nfs/dbraw/zinc/15/09/63/357150963.db2.gz WNAZYNKTBYHFMX-CDEVMZEPSA-N 0 3 220.320 1.952 50 0 BDAAHN CCN(CC)CC(=O)NC(=O)Nc1ccccc1 ZINC000012979364 357974976 /nfs/dbraw/zinc/97/49/76/357974976.db2.gz WNCOXJMFIHNPAC-UHFFFAOYSA-N 0 3 249.314 1.677 50 0 BDAAHN CCCC[C@@H](N)C(=O)N(C)CC1CCOCC1 ZINC000107065545 358177338 /nfs/dbraw/zinc/17/73/38/358177338.db2.gz HMDOZSRMWRVZMZ-GFCCVEGCSA-N 0 3 242.363 1.389 50 0 BDAAHN C[C@@H](C(=O)NC1CC1)N1C[C@H](C)C[C@@H](C)C1 ZINC000032751287 358449670 /nfs/dbraw/zinc/44/96/70/358449670.db2.gz QWNJCRWEAKARAU-MXWKQRLJSA-N 0 3 224.348 1.631 50 0 BDAAHN COCCNCCNC(=O)c1cscc1C ZINC000212789992 358948661 /nfs/dbraw/zinc/94/86/61/358948661.db2.gz HYKYMIDCYBEPNE-UHFFFAOYSA-N 0 3 242.344 1.022 50 0 BDAAHN N[C@@H](CCO)c1ccc(Cl)c(F)c1 ZINC000044233198 360004368 /nfs/dbraw/zinc/00/43/68/360004368.db2.gz FEFLEQVGCBGMTC-VIFPVBQESA-N 0 3 203.644 1.861 50 0 BDAAHN N=C1Nc2nc3ccccc3n2[C@H](C2CC2)N1 ZINC000049283156 181340648 /nfs/dbraw/zinc/34/06/48/181340648.db2.gz VGTWVNOYTTYQRY-SNVBAGLBSA-N 0 3 227.271 1.494 50 0 BDAAHN CC(C)(CN1CCCC1)NC(=O)c1cncnc1 ZINC000457060702 203006213 /nfs/dbraw/zinc/00/62/13/203006213.db2.gz XTPYPSYWGKNARD-UHFFFAOYSA-N 0 3 248.330 1.081 50 0 BDAAHN COC[C@H](C)NCc1ccc2[nH]c(C)nc2c1 ZINC000584890074 369037640 /nfs/dbraw/zinc/03/76/40/369037640.db2.gz CGNJHVNDUNCBST-VIFPVBQESA-N 0 3 233.315 1.996 50 0 BDAAHN O=C(CSC1=NCCN1)Nc1ccccc1 ZINC000001665917 182007377 /nfs/dbraw/zinc/00/73/77/182007377.db2.gz WXLPLNAWWILGFY-UHFFFAOYSA-N 0 3 235.312 1.318 50 0 in-vitro BDAAHN O=C(NC1CCCCCC1)[C@H]1CCCCN1 ZINC000037117173 182114626 /nfs/dbraw/zinc/11/46/26/182114626.db2.gz RDIGAWBYEMTQAV-GFCCVEGCSA-N 0 3 224.348 1.968 50 0 BDAAHN O=C(NC1CCN(C2CC2)CC1)c1ccoc1 ZINC000029093449 182116112 /nfs/dbraw/zinc/11/61/12/182116112.db2.gz UBAOQQFFWWGOCK-UHFFFAOYSA-N 0 3 234.299 1.636 50 0 BDAAHN CCCCS(=O)(=O)NC[C@H]1CCCN(C)C1 ZINC000069814585 373833729 /nfs/dbraw/zinc/83/37/29/373833729.db2.gz HUBPSRIJBXHPLR-LLVKDONJSA-N 0 3 248.392 1.048 50 0 BDAAHN O=C1OC(C(F)(F)F)N=C1c1ccccc1 ZINC000000110625 182835492 /nfs/dbraw/zinc/83/54/92/182835492.db2.gz GOUDGRBOWFMVRW-VIFPVBQESA-N 0 3 229.157 1.921 50 0 BDAAHN CCCC[C@H](N)C(=O)N[C@@H](C)c1cccnc1 ZINC000037619444 169007430 /nfs/dbraw/zinc/00/74/30/169007430.db2.gz XMVAHBOQEJEPLZ-JQWIXIFHSA-N 0 3 235.331 1.776 50 0 BDAAHN OC[C@@H]1CCCN1Cc1ccc(F)cc1 ZINC000002489785 183120730 /nfs/dbraw/zinc/12/07/30/183120730.db2.gz GNRVSNDRVLFXJD-LBPRGKRZSA-N 0 3 209.264 1.782 50 0 BDAAHN OC[C@H](O)CN[C@@H]1CCCc2ccccc21 ZINC000006535935 183143584 /nfs/dbraw/zinc/14/35/84/183143584.db2.gz FDPXMOAOGJCTDU-DGCLKSJQSA-N 0 3 221.300 1.007 50 0 BDAAHN O[C@@H](CNCc1cccnc1)c1ccccc1 ZINC000020051638 183179971 /nfs/dbraw/zinc/17/99/71/183179971.db2.gz JIUIJJDCWPFUKB-AWEZNQCLSA-N 0 3 228.295 1.905 50 0 BDAAHN O[C@@H]1CCCC[C@@H]1N1CCN(C2CCC2)CC1 ZINC000309982563 183189825 /nfs/dbraw/zinc/18/98/25/183189825.db2.gz GVMGTTQVGPMPSI-UONOGXRCSA-N 0 3 238.375 1.460 50 0 BDAAHN O[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000000199540 183193031 /nfs/dbraw/zinc/19/30/31/183193031.db2.gz MMZLQAIKSJRDIW-GFCCVEGCSA-N 0 3 209.264 1.782 50 0 BDAAHN O[C@H](CN1CCCCCC1)C(F)(F)F ZINC000005621511 183220248 /nfs/dbraw/zinc/22/02/48/183220248.db2.gz KBCJDNINKHXTSD-MRVPVSSYSA-N 0 3 211.227 1.786 50 0 BDAAHN CCCN(CC(N)=O)[C@H]1CCc2ccccc2C1 ZINC000049000788 169110830 /nfs/dbraw/zinc/11/08/30/169110830.db2.gz SKDWOFPCFMCCIC-AWEZNQCLSA-N 0 3 246.354 1.741 50 0 BDAAHN CCCN(CC(N)=O)[C@H]1C[C@@H](OCC)C1(C)C ZINC000110614407 169110912 /nfs/dbraw/zinc/11/09/12/169110912.db2.gz JLFQTWKWPAQSQK-WDEREUQCSA-N 0 3 242.363 1.387 50 0 BDAAHN CCCN1CCC(NS(=O)(=O)CCC)CC1 ZINC000070243524 169188582 /nfs/dbraw/zinc/18/85/82/169188582.db2.gz FHZIUJHOVDBTMY-UHFFFAOYSA-N 0 3 248.392 1.190 50 0 BDAAHN CCCN1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000044114102 169202760 /nfs/dbraw/zinc/20/27/60/169202760.db2.gz IJMONBQVWBHMJT-LBPRGKRZSA-N 0 3 228.380 1.421 50 0 BDAAHN S=C1N[C@H]2CCCC[C@@H]2N1CN1CCCC1 ZINC000000353187 183312948 /nfs/dbraw/zinc/31/29/48/183312948.db2.gz JFHUKDUHJMPSOQ-QWRGUYRKSA-N 0 3 239.388 1.541 50 0 BDAAHN c1cc2c(cc1CNC[C@H]1CCCO1)OCCO2 ZINC000006747485 183368144 /nfs/dbraw/zinc/36/81/44/183368144.db2.gz BTSJQNIDOWQNNA-GFCCVEGCSA-N 0 3 249.310 1.726 50 0 BDAAHN c1cn(-c2ccccc2)c(N2CCNCC2)n1 ZINC000017200446 183386542 /nfs/dbraw/zinc/38/65/42/183386542.db2.gz GUIPUTNTMUWIHI-UHFFFAOYSA-N 0 3 228.299 1.282 50 0 BDAAHN CCCS(=O)(=O)N[C@H]1CN(C(C)C)C[C@@H]1C ZINC000076058634 169333914 /nfs/dbraw/zinc/33/39/14/169333914.db2.gz GDRFILGWWAACCH-QWRGUYRKSA-N 0 3 248.392 1.045 50 0 BDAAHN CCC[C@@H](N)C(=O)Nc1ccc(N(C)C)nc1 ZINC000037020108 169392416 /nfs/dbraw/zinc/39/24/16/169392416.db2.gz RWYULDFLRRZZGI-SNVBAGLBSA-N 0 3 236.319 1.214 50 0 BDAAHN C[C@H](Cc1ccc(O)cc1)NCc1ncc[nH]1 ZINC000066593904 383872987 /nfs/dbraw/zinc/87/29/87/383872987.db2.gz BHCCZSRGCUXGPF-SNVBAGLBSA-N 0 3 231.299 1.836 50 0 BDAAHN Nc1cc2c(cc1Br)CNC2 ZINC000068591504 384002471 /nfs/dbraw/zinc/00/24/71/384002471.db2.gz WZLBPYWHULGMJR-UHFFFAOYSA-N 0 3 213.078 1.635 50 0 BDAAHN CC(C)N(CCC(N)=O)CCC(F)(F)F ZINC000067677929 383936417 /nfs/dbraw/zinc/93/64/17/383936417.db2.gz GIOXGWCPORAYFX-UHFFFAOYSA-N 0 3 226.242 1.525 50 0 BDAAHN C[C@@H](NCCO)c1ccc2c(c1)OCCO2 ZINC000004992662 384095533 /nfs/dbraw/zinc/09/55/33/384095533.db2.gz VCIJHPGKYRBWPP-SECBINFHSA-N 0 3 223.272 1.101 50 0 BDAAHN Ic1ccc2c(c1)CNC2 ZINC000079003720 384121242 /nfs/dbraw/zinc/12/12/42/384121242.db2.gz SQDJKTRBNHCJNQ-UHFFFAOYSA-N 0 3 245.063 1.894 50 0 BDAAHN C[C@@H](O)CNCc1cccc(Br)c1 ZINC000005912740 384138120 /nfs/dbraw/zinc/13/81/20/384138120.db2.gz OIQYVBMMDUVKPD-MRVPVSSYSA-N 0 3 244.132 1.920 50 0 BDAAHN CO[C@H]1CN[C@@H](c2nc(-c3cccnc3)c[nH]2)C1 ZINC000040637903 384161149 /nfs/dbraw/zinc/16/11/49/384161149.db2.gz YSCCZNNXGFUKFS-GHMZBOCLSA-N 0 3 244.298 1.521 50 0 BDAAHN CC[C@@H](CO)NCc1ccc(OC)cc1OC ZINC000006703558 384164486 /nfs/dbraw/zinc/16/44/86/384164486.db2.gz BSVRULRQUWFQLQ-NSHDSACASA-N 0 3 239.315 1.564 50 0 BDAAHN Cc1cc(C)n(CCN2CCC[C@H](CO)C2)n1 ZINC000071916285 384192871 /nfs/dbraw/zinc/19/28/71/384192871.db2.gz CAYJXGOETSNCSV-ZDUSSCGKSA-N 0 3 237.347 1.204 50 0 BDAAHN CCOc1c(CNCCO)cccc1OC ZINC000008253466 384198915 /nfs/dbraw/zinc/19/89/15/384198915.db2.gz WDTMAHMSHDMJQQ-UHFFFAOYSA-N 0 3 225.288 1.176 50 0 BDAAHN C[C@@H](C(=O)[O-])[N@@H+]1CC[C@@H](CN2CCCCC2)C1 ZINC000237511368 384257072 /nfs/dbraw/zinc/25/70/72/384257072.db2.gz CTGFMMOQFLSOGD-RYUDHWBXSA-N 0 3 240.347 1.267 50 0 BDAAHN C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](CN2CCCCC2)C1 ZINC000237511368 384257078 /nfs/dbraw/zinc/25/70/78/384257078.db2.gz CTGFMMOQFLSOGD-RYUDHWBXSA-N 0 3 240.347 1.267 50 0 BDAAHN C[C@@H](C(=O)[O-])N1CC[C@@H](C[NH+]2CCCCC2)C1 ZINC000237511368 384257089 /nfs/dbraw/zinc/25/70/89/384257089.db2.gz CTGFMMOQFLSOGD-RYUDHWBXSA-N 0 3 240.347 1.267 50 0 BDAAHN CN(C)CCn1cnc2cccc(F)c2c1=O ZINC000043154219 384264538 /nfs/dbraw/zinc/26/45/38/384264538.db2.gz UQPWPDVQAHNDMR-UHFFFAOYSA-N 0 3 235.262 1.097 50 0 BDAAHN C[C@@H](CSC(C)(C)C)N[C@@H]1CCCNC1=O ZINC000097016687 384285821 /nfs/dbraw/zinc/28/58/21/384285821.db2.gz GCPNTOCWYVBWCI-VHSXEESVSA-N 0 3 244.404 1.775 50 0 BDAAHN CCN1CCCN(c2nc(C)ns2)[C@H](C)C1 ZINC000408524140 384291088 /nfs/dbraw/zinc/29/10/88/384291088.db2.gz QMSAMGYOBKPHLR-SECBINFHSA-N 0 3 240.376 1.767 50 0 BDAAHN COC(=O)c1ccc(CN)nc1C1CC1 ZINC000095347688 384368888 /nfs/dbraw/zinc/36/88/88/384368888.db2.gz MRPCEGKCMQJPJU-UHFFFAOYSA-N 0 3 206.245 1.204 50 0 BDAAHN CC(C)[C@H]1CN(C)CCN1Cc1ccccn1 ZINC000097139299 384379004 /nfs/dbraw/zinc/37/90/04/384379004.db2.gz MBCRACSOWPTXSS-CQSZACIVSA-N 0 3 233.359 1.854 50 0 BDAAHN CCCCNC(=O)CN(C(C)C)C1CC1 ZINC000032804043 384385425 /nfs/dbraw/zinc/38/54/25/384385425.db2.gz WWAMZDYCFOFYGH-UHFFFAOYSA-N 0 3 212.337 1.776 50 0 BDAAHN CC[C@@H]1CN(c2nccc(N)n2)CCN1C(C)C ZINC000096149810 384437469 /nfs/dbraw/zinc/43/74/69/384437469.db2.gz RXFOOUYSRLLKTC-LLVKDONJSA-N 0 3 249.362 1.368 50 0 BDAAHN Cc1cc(C(=O)N(C)[C@H]2CCN(C)C2)cc(C)n1 ZINC000097099457 384496447 /nfs/dbraw/zinc/49/64/47/384496447.db2.gz LSLAINSDYBAEMF-ZDUSSCGKSA-N 0 3 247.342 1.475 50 0 BDAAHN CN(C)CCNC(=O)[C@@H]1CCc2ccccc2N1 ZINC000019517651 384529152 /nfs/dbraw/zinc/52/91/52/384529152.db2.gz IGBMADMPTFCCGH-ZDUSSCGKSA-N 0 3 247.342 1.091 50 0 BDAAHN FC(F)(F)c1ccc2c(n1)NCCNC2 ZINC000097758538 384554300 /nfs/dbraw/zinc/55/43/00/384554300.db2.gz SNFHRNWFDGFEFW-UHFFFAOYSA-N 0 3 217.194 1.616 50 0 BDAAHN CC(C)[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000021299398 384661653 /nfs/dbraw/zinc/66/16/53/384661653.db2.gz UHLAQCKNCBYTIF-SNVBAGLBSA-N 0 3 228.336 1.851 50 0 BDAAHN CC(C)[C@H]1C(=O)NCCN1CC1CCC1 ZINC000084456523 384715978 /nfs/dbraw/zinc/71/59/78/384715978.db2.gz LLGSZBAWGGTUJZ-NSHDSACASA-N 0 3 210.321 1.243 50 0 BDAAHN CN[C@H](c1ccncc1)[C@H](NC)c1ccncc1 ZINC000022577041 384767211 /nfs/dbraw/zinc/76/72/11/384767211.db2.gz PQABABVPLVDKKK-ZIAGYGMSSA-N 0 3 242.326 1.698 50 0 in-vitro BDAAHN CCO[C@@H]1C[C@@H](NCC(=O)NC(C)C)C1(C)C ZINC000085381289 384768260 /nfs/dbraw/zinc/76/82/60/384768260.db2.gz BIRWEGLMFVJYDE-GHMZBOCLSA-N 0 3 242.363 1.304 50 0 BDAAHN CC(=O)N1CCCN(Cc2ccccc2)CC1 ZINC000053456932 384791417 /nfs/dbraw/zinc/79/14/17/384791417.db2.gz QEMCOILQJHTAEY-UHFFFAOYSA-N 0 3 232.327 1.741 50 0 BDAAHN C[C@@H](C(=O)N(C)C)N1CC[C@H](c2ccccc2)C1 ZINC000083862137 384805415 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in-vitro BDAAHN Cc1ccc(CNC[C@]2(O)CCCN(C)C2)o1 ZINC000046087416 411157193 /nfs/dbraw/zinc/15/71/93/411157193.db2.gz QTDCEGXVGAGSBV-CYBMUJFWSA-N 0 3 238.331 1.134 50 0 BDAAHN CC1=CCC[C@H](C)[C@H]1CNCc1ncnn1C ZINC000152611287 168105084 /nfs/dbraw/zinc/10/50/84/168105084.db2.gz OWMKWDJAEDGDTD-RYUDHWBXSA-N 0 3 234.347 1.897 50 0 BDAAHN CCNC(=O)Nc1ccc2c(c1)CNCCO2 ZINC000169792869 170084648 /nfs/dbraw/zinc/08/46/48/170084648.db2.gz RTRINCSZSNVGEE-UHFFFAOYSA-N 0 3 235.287 1.310 50 0 BDAAHN CCNC(=O)[C@@H](C)NC1Cc2ccccc2C1 ZINC000036795341 170088030 /nfs/dbraw/zinc/08/80/30/170088030.db2.gz OEXBBQPWZUQSBY-SNVBAGLBSA-N 0 3 232.327 1.268 50 0 BDAAHN CCOC(=O)C[C@H](N)c1ccc(OC)cc1F ZINC000096663746 170233769 /nfs/dbraw/zinc/23/37/69/170233769.db2.gz KENQBXUDSHKWTQ-NSHDSACASA-N 0 3 241.262 1.787 50 0 BDAAHN CCOC(=O)N1CCN([C@H]2CC[C@H](C)C2)CC1 ZINC000000216001 170239835 /nfs/dbraw/zinc/23/98/35/170239835.db2.gz OWVOYDCGWMWYSR-RYUDHWBXSA-N 0 3 240.347 1.949 50 0 BDAAHN 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CC(C)=CCN1CCO[C@H](CN(C)C)C1 ZINC000070004936 188111488 /nfs/dbraw/zinc/11/14/88/188111488.db2.gz SFLVGDDRWLACES-GFCCVEGCSA-N 0 3 212.337 1.215 50 0 BDAAHN CC(C)C[C@@H](CN(C)C)NC(=O)C1CCC1 ZINC000065610846 188129612 /nfs/dbraw/zinc/12/96/12/188129612.db2.gz SBHTZQALICIJJA-LBPRGKRZSA-N 0 3 226.364 1.879 50 0 BDAAHN C[C@H](N[C@H](C(N)=O)c1ccccc1)C1CC1 ZINC000073501150 188132183 /nfs/dbraw/zinc/13/21/83/188132183.db2.gz VGSOWOQFMHLTSY-CABZTGNLSA-N 0 3 218.300 1.601 50 0 BDAAHN CC[C@](C)(CCO)NCc1c[nH]nc1C ZINC000230221959 363299647 /nfs/dbraw/zinc/29/96/47/363299647.db2.gz XPHDPKNCKXILSE-LLVKDONJSA-N 0 3 211.309 1.359 50 0 BDAAHN N=C1SCCN1CC(=O)c1ccccc1 ZINC000000190006 181207173 /nfs/dbraw/zinc/20/71/73/181207173.db2.gz BWBNCWBMASOYQZ-UHFFFAOYSA-N 0 3 220.297 1.853 50 0 BDAAHN NC(=O)CN1CCCC[C@@H]1Cc1ccccc1 ZINC000060374338 181231169 /nfs/dbraw/zinc/23/11/69/181231169.db2.gz WDLQKODZVNQYKG-CYBMUJFWSA-N 0 3 232.327 1.569 50 0 BDAAHN NC(=O)CN1CCC[C@H]1Cc1ccccc1 ZINC000012865302 181232316 /nfs/dbraw/zinc/23/23/16/181232316.db2.gz DCVXIZALJXOJQN-LBPRGKRZSA-N 0 3 218.300 1.179 50 0 BDAAHN NC(=O)[C@@H]1CCCC[C@@H]1NCc1cccnc1 ZINC000097113835 181268113 /nfs/dbraw/zinc/26/81/13/181268113.db2.gz PAFZDPYUOHVBSR-NEPJUHHUSA-N 0 3 233.315 1.215 50 0 BDAAHN NC(=O)[C@@H]1CCCN1CCc1cccs1 ZINC000071847155 181269869 /nfs/dbraw/zinc/26/98/69/181269869.db2.gz JMXPCNCHNANSMA-JTQLQIEISA-N 0 3 224.329 1.240 50 0 BDAAHN N=C(N)NN=Cc1ccccc1Br ZINC000002043576 356953972 /nfs/dbraw/zinc/95/39/72/356953972.db2.gz AVXKQDSMHJFZGZ-UHFFFAOYSA-N 0 3 241.092 1.266 50 0 BDAAHN Cc1nnc([C@@H](C)[NH2+][C@@H]2CCC[C@@H]3C[C@@H]32)[n-]1 ZINC000392392904 357150518 /nfs/dbraw/zinc/15/05/18/357150518.db2.gz WNAZYNKTBYHFMX-CZULRBLNSA-N 0 3 220.320 1.952 50 0 BDAAHN C[C@H]1CCCN(Cc2cccnc2)[C@@H]1CO ZINC000089929845 360048670 /nfs/dbraw/zinc/04/86/70/360048670.db2.gz XRYVWTACDBRXSH-WCQYABFASA-N 0 3 220.316 1.674 50 0 BDAAHN NCC(=O)N(CC1CCCCC1)C1CC1 ZINC000037817809 181348915 /nfs/dbraw/zinc/34/89/15/181348915.db2.gz SVACPFPVCHETDV-UHFFFAOYSA-N 0 3 210.321 1.516 50 0 BDAAHN CN(C[C@H](O)C(F)(F)F)C1CCC(O)CC1 ZINC000225455372 370705746 /nfs/dbraw/zinc/70/57/46/370705746.db2.gz JHDSHQDQBGQVHW-HACHORDNSA-N 0 3 241.253 1.145 50 0 BDAAHN CC(C)(C)OC(=O)NC1C[C@@H]2COC[C@H](C1)N2 ZINC000166297361 368395960 /nfs/dbraw/zinc/39/59/60/368395960.db2.gz PJGMDHUHBZCJMI-PBINXNQUSA-N 0 3 242.319 1.031 50 0 BDAAHN O=c1cc(NCC2(C[NH+]3CCCC3)CC2)nc[n-]1 ZINC000584885046 369033222 /nfs/dbraw/zinc/03/32/22/369033222.db2.gz AYKXOIBNAPKIIT-UHFFFAOYSA-N 0 3 248.330 1.470 50 0 BDAAHN Cc1nc2cc(CN[C@@H]3CCOC3)ccc2n1C ZINC000584898745 369045258 /nfs/dbraw/zinc/04/52/58/369045258.db2.gz WUJVFEIQBGHDKW-GFCCVEGCSA-N 0 3 245.326 1.760 50 0 BDAAHN CC(C)CNC(=O)[C@@H](C)N1CCC[C@H](C)C1 ZINC000106030541 369077466 /nfs/dbraw/zinc/07/74/66/369077466.db2.gz VNWBMBRMGGSPLD-NWDGAFQWSA-N 0 3 226.364 1.879 50 0 BDAAHN O=C(NCCN1CCCCCC1)c1cnccn1 ZINC000040510065 182187085 /nfs/dbraw/zinc/18/70/85/182187085.db2.gz FMVXVONOLXLSMA-UHFFFAOYSA-N 0 3 248.330 1.082 50 0 BDAAHN CC(C)N1CCN(c2cc(CO)ccn2)CC1 ZINC000040878525 373853670 /nfs/dbraw/zinc/85/36/70/373853670.db2.gz BYSIBGMHDGXHBC-UHFFFAOYSA-N 0 3 235.331 1.104 50 0 BDAAHN O=C(NCCN1CCCCCC1)C1CCC1 ZINC000058394339 182185581 /nfs/dbraw/zinc/18/55/81/182185581.db2.gz RGPOXKGZSBOQHI-UHFFFAOYSA-N 0 3 224.348 1.779 50 0 BDAAHN Brc1cnc([C@H]2CCCN2)nc1 ZINC000070947360 374234379 /nfs/dbraw/zinc/23/43/79/374234379.db2.gz VRWNNUCLJLQNND-SSDOTTSWSA-N 0 3 228.093 1.664 50 0 BDAAHN OC[C@@H]1CCCN(Cc2ccncc2)C1 ZINC000000216911 183118985 /nfs/dbraw/zinc/11/89/85/183118985.db2.gz YAURVGQXKNCTQG-GFCCVEGCSA-N 0 3 206.289 1.286 50 0 BDAAHN OC[C@@H](O)CN[C@H]1CCCc2ccccc21 ZINC000006535921 183110651 /nfs/dbraw/zinc/11/06/51/183110651.db2.gz FDPXMOAOGJCTDU-AAEUAGOBSA-N 0 3 221.300 1.007 50 0 BDAAHN O[C@H](CNCCc1ccccc1)C(F)(F)F ZINC000003884236 183223798 /nfs/dbraw/zinc/22/37/98/183223798.db2.gz MLJRBCBVNZITOI-SNVBAGLBSA-N 0 3 233.233 1.742 50 0 BDAAHN O[C@H](CNCc1cccnc1)c1ccccc1 ZINC000020051641 183224377 /nfs/dbraw/zinc/22/43/77/183224377.db2.gz JIUIJJDCWPFUKB-CQSZACIVSA-N 0 3 228.295 1.905 50 0 BDAAHN CCCN(CC(N)=O)[C@@H]1C[C@H](OCC)C1(C)C ZINC000096419650 169110969 /nfs/dbraw/zinc/11/09/69/169110969.db2.gz JLFQTWKWPAQSQK-MNOVXSKESA-N 0 3 242.363 1.387 50 0 BDAAHN CCCN(CCc1ccccn1)C(=O)[C@@H](C)N ZINC000157227301 169170591 /nfs/dbraw/zinc/17/05/91/169170591.db2.gz BMPWDBNGWLVVRI-LLVKDONJSA-N 0 3 235.331 1.210 50 0 BDAAHN c1c[nH]c(SCCN2CCCCC2)n1 ZINC000078990172 183327878 /nfs/dbraw/zinc/32/78/78/183327878.db2.gz ZFHAHXCTJNKURI-UHFFFAOYSA-N 0 3 211.334 1.988 50 0 BDAAHN CCCOc1ccc(OC2CNC2)cc1 ZINC000042769972 169320950 /nfs/dbraw/zinc/32/09/50/169320950.db2.gz GPQROALGZYAKFI-UHFFFAOYSA-N 0 3 207.273 1.826 50 0 BDAAHN CCC[C@@H](N)C(=O)N1CCc2sccc2C1 ZINC000036872621 169387827 /nfs/dbraw/zinc/38/78/27/169387827.db2.gz CXTITQMOQKFTEG-SNVBAGLBSA-N 0 3 238.356 1.760 50 0 BDAAHN CCC[C@@H](N)C(=O)N[C@@H](C)c1cccnc1 ZINC000036873259 169390484 /nfs/dbraw/zinc/39/04/84/169390484.db2.gz ANNWVDZUVCNFRL-GXSJLCMTSA-N 0 3 221.304 1.386 50 0 BDAAHN CC[C@@H](C)NCc1ccc(C(=O)NC)o1 ZINC000000186796 383843235 /nfs/dbraw/zinc/84/32/35/383843235.db2.gz WQPHBGZERRNIRG-MRVPVSSYSA-N 0 3 210.277 1.527 50 0 BDAAHN c1ccc2sc(N3CCNCC3)nc2c1 ZINC000000242024 383847530 /nfs/dbraw/zinc/84/75/30/383847530.db2.gz LLQMZXMBCQNMJV-UHFFFAOYSA-N 0 3 219.313 1.706 50 0 BDAAHN CC(C)(C)OC(=O)N[C@H]1CCNC[C@H]1F ZINC000066339529 383857179 /nfs/dbraw/zinc/85/71/79/383857179.db2.gz MPIIBGAKGQZLDK-SFYZADRCSA-N 0 3 218.272 1.211 50 0 BDAAHN CC(C)c1noc([N-]C[C@@H](C2CC2)[NH+](C)C)n1 ZINC000091481594 383918090 /nfs/dbraw/zinc/91/80/90/383918090.db2.gz BXPDKYQZGRIWKQ-JTQLQIEISA-N 0 3 238.335 1.945 50 0 BDAAHN CC(C)C[C@@H](N)C(=O)N(C)[C@@H]1CCSC1 ZINC000037175075 383953849 /nfs/dbraw/zinc/95/38/49/383953849.db2.gz UOHQYWMZEIRKRG-NXEZZACHSA-N 0 3 230.377 1.324 50 0 BDAAHN NCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000002513174 383969416 /nfs/dbraw/zinc/96/94/16/383969416.db2.gz DFTUTJWZDJHCGI-UHFFFAOYSA-N 0 3 219.693 1.072 50 0 BDAAHN CSCC[C@H](N)C(=O)N1CC[C@@H](C)[C@@H](C)C1 ZINC000135095979 384036821 /nfs/dbraw/zinc/03/68/21/384036821.db2.gz DCZNMGLJXQIYNR-VWYCJHECSA-N 0 3 244.404 1.571 50 0 BDAAHN Cc1ccc(C2=NO[C@H](CN)C2)cc1C ZINC000069978179 384070699 /nfs/dbraw/zinc/07/06/99/384070699.db2.gz IYCBCVFSFKGGHW-NSHDSACASA-N 0 3 204.273 1.755 50 0 BDAAHN NN=c1[nH]cccc1-c1nc(C2CC2)no1 ZINC000070451572 384108989 /nfs/dbraw/zinc/10/89/89/384108989.db2.gz JCQLKJUOLDOXKV-UHFFFAOYSA-N 0 3 217.232 1.295 50 0 BDAAHN CN(C)CCNc1cc(Cl)ncn1 ZINC000040422356 384151497 /nfs/dbraw/zinc/15/14/97/384151497.db2.gz MFGSAWIQFXNODI-UHFFFAOYSA-N 0 3 200.673 1.104 50 0 BDAAHN C[C@@H]1C[C@H](c2cccc(F)c2)N(C(=O)CN)C1 ZINC000237357041 384157343 /nfs/dbraw/zinc/15/73/43/384157343.db2.gz ZJTOIHUYCZTUFV-BXKDBHETSA-N 0 3 236.290 1.694 50 0 BDAAHN CCN(CC(=O)NCc1ccccn1)CC1CC1 ZINC000071904337 384144455 /nfs/dbraw/zinc/14/44/55/384144455.db2.gz UKWSWQUZQYHPKX-UHFFFAOYSA-N 0 3 247.342 1.430 50 0 BDAAHN C[C@H](CSC(C)(C)C)N[C@@H]1CCCNC1=O ZINC000097016689 384285673 /nfs/dbraw/zinc/28/56/73/384285673.db2.gz GCPNTOCWYVBWCI-NXEZZACHSA-N 0 3 244.404 1.775 50 0 BDAAHN Cc1cnn(C)c1CN[C@H]1CC[C@H](F)C1 ZINC000335461475 384287760 /nfs/dbraw/zinc/28/77/60/384287760.db2.gz JVFVQWVLAHBIPG-UWVGGRQHSA-N 0 3 211.284 1.709 50 0 BDAAHN CCCCNC(=O)[C@H](N)Cc1ccccc1 ZINC000095210793 384366707 /nfs/dbraw/zinc/36/67/07/384366707.db2.gz LBYVHWXCOKDORT-GFCCVEGCSA-N 0 3 220.316 1.473 50 0 BDAAHN C[C@H](O)CN[C@@H]1CSCCc2ccccc21 ZINC000095419032 384374640 /nfs/dbraw/zinc/37/46/40/384374640.db2.gz PJMILUCFVQNPJP-GXFFZTMASA-N 0 3 237.368 1.987 50 0 BDAAHN CN(C)CCOc1c(N)cccc1Cl ZINC000014629192 384396551 /nfs/dbraw/zinc/39/65/51/384396551.db2.gz OTUJFXFCHUKLHZ-UHFFFAOYSA-N 0 3 214.696 1.863 50 0 BDAAHN O=S(=O)(C[C@@H]1CCCCN1)C1CCCCC1 ZINC000095908565 384406913 /nfs/dbraw/zinc/40/69/13/384406913.db2.gz MJVPZCMQCZEBAA-NSHDSACASA-N 0 3 245.388 1.876 50 0 BDAAHN CC(C)(C)OC(=O)Nc1ccc(CN)nc1 ZINC000095642475 384384488 /nfs/dbraw/zinc/38/44/88/384384488.db2.gz WBQMGWBRYRZREZ-UHFFFAOYSA-N 0 3 223.276 1.887 50 0 in-vitro BDAAHN O=C1C[C@H](NCC2CC2)C(=O)N1c1ccccc1 ZINC000095630531 384385309 /nfs/dbraw/zinc/38/53/09/384385309.db2.gz IWBWHDRBHANGBV-LBPRGKRZSA-N 0 3 244.294 1.318 50 0 BDAAHN Cc1cccc(N2CCC(c3nc[nH]n3)CC2)n1 ZINC000097163360 384388793 /nfs/dbraw/zinc/38/87/93/384388793.db2.gz CWOAYYDFSUWEGS-UHFFFAOYSA-N 0 3 243.314 1.892 50 0 BDAAHN NCc1ccc(OCCOc2ccccc2)nc1 ZINC000019390193 384518686 /nfs/dbraw/zinc/51/86/86/384518686.db2.gz BPESNUOOYZRCQL-UHFFFAOYSA-N 0 3 244.294 1.998 50 0 BDAAHN NCc1cccc(C(=O)N2CCCCC2)c1 ZINC000019394673 384519336 /nfs/dbraw/zinc/51/93/36/384519336.db2.gz ACUHWQCMQXFLMX-UHFFFAOYSA-N 0 3 218.300 1.771 50 0 BDAAHN N[C@@H]1CCN(c2ccc(Cl)cc2)C1=O ZINC000049648342 384553357 /nfs/dbraw/zinc/55/33/57/384553357.db2.gz ALMOVYPHTUAJRX-SECBINFHSA-N 0 3 210.664 1.404 50 0 BDAAHN C[C@@H](N[C@@H](C(N)=O)c1ccccc1)C1CC1 ZINC000073501156 384649153 /nfs/dbraw/zinc/64/91/53/384649153.db2.gz VGSOWOQFMHLTSY-BXKDBHETSA-N 0 3 218.300 1.601 50 0 BDAAHN CCNC(=O)N1CCC[C@@H]2CN(C)CC[C@@H]21 ZINC000095452821 384658503 /nfs/dbraw/zinc/65/85/03/384658503.db2.gz SDPSGVJOTFDWEW-MNOVXSKESA-N 0 3 225.336 1.132 50 0 BDAAHN NC[C@H]1CN(Cc2ccc(F)cc2)C(=O)O1 ZINC000019668908 384945191 /nfs/dbraw/zinc/94/51/91/384945191.db2.gz NKGNVDFECIUWDG-JTQLQIEISA-N 0 3 224.235 1.105 50 0 BDAAHN c1coc(CN[C@H]2CN3CCC2CC3)c1 ZINC000019946291 384994352 /nfs/dbraw/zinc/99/43/52/384994352.db2.gz INILIKYEJNBXMX-LBPRGKRZSA-N 0 3 206.289 1.463 50 0 BDAAHN C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CN ZINC000269061109 385186296 /nfs/dbraw/zinc/18/62/96/385186296.db2.gz KHRRBQVDIKCTEE-DGCLKSJQSA-N 0 3 232.327 1.425 50 0 BDAAHN Cc1ccc(N(C)C[C@@H]2CCCN(C)C2)nn1 ZINC000584906750 385462809 /nfs/dbraw/zinc/46/28/09/385462809.db2.gz DXLJRTHIZWWCBU-GFCCVEGCSA-N 0 3 234.347 1.563 50 0 BDAAHN c1c2cccnc2[nH]c1[C@@H]1CNCCO1 ZINC000019686705 385514273 /nfs/dbraw/zinc/51/42/73/385514273.db2.gz OSIZYSXZNDMXDX-JTQLQIEISA-N 0 3 203.245 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IBMJEJFJDQFSCM-JQWIXIFHSA-N 0 3 220.316 1.847 50 0 BDAAHN Cc1ccc(Cc2ccc(NN)nn2)cc1 ZINC000001396395 342699785 /nfs/dbraw/zinc/69/97/85/342699785.db2.gz MFVZDRKXMVXOCR-UHFFFAOYSA-N 0 3 214.272 1.661 50 0 BDAAHN CCN(CC)C(=O)[C@@H](N)Cc1ccccc1 ZINC000004200321 342743591 /nfs/dbraw/zinc/74/35/91/342743591.db2.gz XYSWMPMQILGZRX-LBPRGKRZSA-N 0 3 220.316 1.425 50 0 BDAAHN COC(=O)[C@@H]1CCN(Cc2ccccc2)C1 ZINC000004202915 342743930 /nfs/dbraw/zinc/74/39/30/342743930.db2.gz GDWFCUOFVSNTTG-GFCCVEGCSA-N 0 3 219.284 1.682 50 0 BDAAHN O=C(c1cccs1)N1CCCNCC1 ZINC000002566973 342724495 /nfs/dbraw/zinc/72/44/95/342724495.db2.gz WSYAIIHKVJXWDY-UHFFFAOYSA-N 0 3 210.302 1.184 50 0 BDAAHN N[C@@H](Cc1ccccc1)C(=O)N1CCCC1 ZINC000002567636 342724759 /nfs/dbraw/zinc/72/47/59/342724759.db2.gz XJPALNDNNCWDJU-LBPRGKRZSA-N 0 3 218.300 1.179 50 0 in-vitro BDAAHN CC[C@H](C)Sc1nnnn1CCN(C)C ZINC000071915115 342794591 /nfs/dbraw/zinc/79/45/91/342794591.db2.gz QITJAJHIXKICED-QMMMGPOBSA-N 0 3 229.353 1.125 50 0 BDAAHN CCOc1ccc(-c2cc(CN)[nH]n2)cc1 ZINC000041142251 538974462 /nfs/dbraw/zinc/97/44/62/538974462.db2.gz CSQGWRLJGRIVBZ-UHFFFAOYSA-N 0 3 217.272 1.934 50 0 BDAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@H]1N2C(N)=O ZINC000012653394 342856086 /nfs/dbraw/zinc/85/60/86/342856086.db2.gz RODFWRRWTVZHGA-WCQYABFASA-N 0 3 245.326 1.681 50 0 biogenic BDAAHN C[C@@H](CO)NCc1cnn(Cc2ccccc2)c1 ZINC000035624241 342890727 /nfs/dbraw/zinc/89/07/27/342890727.db2.gz IOEOGIAAKPDVAL-LBPRGKRZSA-N 0 3 245.326 1.402 50 0 BDAAHN CCN1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000015020973 342890730 /nfs/dbraw/zinc/89/07/30/342890730.db2.gz BPRMDAOAWMQXAJ-SNVBAGLBSA-N 0 3 228.336 1.995 50 0 BDAAHN Cc1sc2[nH]c(CCN)nc(=O)c2c1C ZINC000019090570 342941300 /nfs/dbraw/zinc/94/13/00/342941300.db2.gz DXMIVLLEJCQWMV-UHFFFAOYSA-N 0 3 223.301 1.103 50 0 BDAAHN CCN1CCN(Cc2cccc(OC)c2)CC1 ZINC000019536984 342951248 /nfs/dbraw/zinc/95/12/48/342951248.db2.gz FWMRYKAXAJEZIO-UHFFFAOYSA-N 0 3 234.343 1.833 50 0 BDAAHN CC(C)(CNCc1cccnc1)N1CCOCC1 ZINC000020120587 342969718 /nfs/dbraw/zinc/96/97/18/342969718.db2.gz NQUNGHZLLIBSNC-UHFFFAOYSA-N 0 3 249.358 1.282 50 0 BDAAHN O=C(CNC[C@@H]1CCCO1)Nc1ccccc1 ZINC000020055604 342967533 /nfs/dbraw/zinc/96/75/33/342967533.db2.gz VEEZSQSLLPIGMR-LBPRGKRZSA-N 0 3 234.299 1.394 50 0 BDAAHN CCN1CCC(NC(=O)Cc2ccccc2)CC1 ZINC000020608753 342992169 /nfs/dbraw/zinc/99/21/69/342992169.db2.gz NXQWJOQVXXKFON-UHFFFAOYSA-N 0 3 246.354 1.830 50 0 BDAAHN OC[C@H]1CCCN(Cc2ccc3c(c2)OCO3)C1 ZINC000005770852 343054788 /nfs/dbraw/zinc/05/47/88/343054788.db2.gz UEKCCTGUWXNLDT-LBPRGKRZSA-N 0 3 249.310 1.620 50 0 BDAAHN O=c1[nH]cccc1-c1cccc2c1CCNC2 ZINC000072159035 343062199 /nfs/dbraw/zinc/06/21/99/343062199.db2.gz HPZGTPODIDKWSZ-UHFFFAOYSA-N 0 3 226.279 1.688 50 0 BDAAHN NNc1cc(Oc2ccccc2)ncn1 ZINC000032951434 343107004 /nfs/dbraw/zinc/10/70/04/343107004.db2.gz PTUHBEOIFWABHB-UHFFFAOYSA-N 0 3 202.217 1.555 50 0 BDAAHN CCN1CCC[C@@H]1CNCc1ccco1 ZINC000032496993 343236057 /nfs/dbraw/zinc/23/60/57/343236057.db2.gz NJRQALNDVRORSR-LLVKDONJSA-N 0 3 208.305 1.854 50 0 BDAAHN CN(C(=O)c1ccoc1)C1CCN(C)CC1 ZINC000032842902 343243065 /nfs/dbraw/zinc/24/30/65/343243065.db2.gz UMTOFWSVQRRGOX-UHFFFAOYSA-N 0 3 222.288 1.446 50 0 BDAAHN N[C@H](CO)c1cccc(Br)c1 ZINC000038124675 343371576 /nfs/dbraw/zinc/37/15/76/343371576.db2.gz NWQRKZFQSCBVEY-MRVPVSSYSA-N 0 3 216.078 1.441 50 0 BDAAHN N[C@H](CO)c1ccccc1OC(F)(F)F ZINC000038124670 343371995 /nfs/dbraw/zinc/37/19/95/343371995.db2.gz JWTHBJZFPGRTLL-SSDOTTSWSA-N 0 3 221.178 1.577 50 0 BDAAHN CCS(=O)(=O)Nc1cccc2c1CCNC2 ZINC000037372906 343343796 /nfs/dbraw/zinc/34/37/96/343343796.db2.gz PFBQRNREMNZVCF-UHFFFAOYSA-N 0 3 240.328 1.094 50 0 BDAAHN N[C@H]1CCN(c2ccccc2OC(F)F)C1=O ZINC000049648035 343604744 /nfs/dbraw/zinc/60/47/44/343604744.db2.gz XCEKZXIOKJIYBQ-ZETCQYMHSA-N 0 3 242.225 1.352 50 0 BDAAHN CCC[C@@H]1CN(c2cnccn2)CCN1 ZINC000585139268 344151436 /nfs/dbraw/zinc/15/14/36/344151436.db2.gz PHBCRNKRTJXGOI-SNVBAGLBSA-N 0 3 206.293 1.055 50 0 BDAAHN NC(=O)CNCCCc1cc(Cl)ccc1O ZINC000396176056 344637787 /nfs/dbraw/zinc/63/77/87/344637787.db2.gz WCUUIZKLTDHREU-UHFFFAOYSA-N 0 3 242.706 1.053 50 0 BDAAHN Cc1n[nH]cc1CNCC[C@H]1CCCO1 ZINC000038096170 344781687 /nfs/dbraw/zinc/78/16/87/344781687.db2.gz XIVFRUFGNMLHEQ-LLVKDONJSA-N 0 3 209.293 1.377 50 0 BDAAHN S=C1N[C@@H]2CCCC[C@@H]2N1CN1CCCC1 ZINC000033688266 344902630 /nfs/dbraw/zinc/90/26/30/344902630.db2.gz JFHUKDUHJMPSOQ-MNOVXSKESA-N 0 3 239.388 1.541 50 0 BDAAHN CC1(C)COCCN1CC1CCOCC1 ZINC000095958886 346084799 /nfs/dbraw/zinc/08/47/99/346084799.db2.gz AGAPXLMCNXQOMA-UHFFFAOYSA-N 0 3 213.321 1.524 50 0 BDAAHN C[C@H](N[C@@H](C)C1CCC1)c1nnnn1C1CC1 ZINC000192887614 346103964 /nfs/dbraw/zinc/10/39/64/346103964.db2.gz XUGYQXJWABEJJF-IUCAKERBSA-N 0 3 235.335 1.847 50 0 BDAAHN CN(C)c1ccc(P(N(C)C)N(C)C)cc1 ZINC000003164905 346227486 /nfs/dbraw/zinc/22/74/86/346227486.db2.gz WCVJLSREVLVBBH-UHFFFAOYSA-N 0 3 239.303 1.813 50 0 BDAAHN Cc1cccc(CN2CCC[C@H](O)C2)c1 ZINC000003684177 179076146 /nfs/dbraw/zinc/07/61/46/179076146.db2.gz IEQVIRPBXZULDT-ZDUSSCGKSA-N 0 3 205.301 1.952 50 0 BDAAHN Cc1cccc(CNCC[S@](C)=O)c1 ZINC000089669522 179091804 /nfs/dbraw/zinc/09/18/04/179091804.db2.gz IMJRKLOIHNQTEL-CQSZACIVSA-N 0 3 211.330 1.463 50 0 BDAAHN Cc1cccc(NC[C@@H](C)N2CCN(C)CC2)n1 ZINC000097096577 179147007 /nfs/dbraw/zinc/14/70/07/179147007.db2.gz ODHGSIQDTLHDAS-CYBMUJFWSA-N 0 3 248.374 1.438 50 0 BDAAHN CCN1CCC(NC(=O)C(C)(C)C)CC1 ZINC000016603304 347195932 /nfs/dbraw/zinc/19/59/32/347195932.db2.gz LJYZQYHTSZSZCV-UHFFFAOYSA-N 0 3 212.337 1.633 50 0 BDAAHN CCC[C@H](N)C(=O)N(CC)Cc1ccoc1 ZINC000195554201 347638705 /nfs/dbraw/zinc/63/87/05/347638705.db2.gz HOSUZHBZMRYVRV-NSHDSACASA-N 0 3 224.304 1.756 50 0 BDAAHN Cc1ccccc1CN1CCN(CCO)CC1 ZINC000019607123 179272960 /nfs/dbraw/zinc/27/29/60/179272960.db2.gz FAIGQMBNLWMZQD-UHFFFAOYSA-N 0 3 234.343 1.105 50 0 BDAAHN Cc1ccccc1CN[C@@H]1C(=O)NCC[C@H]1C ZINC000193563210 179282243 /nfs/dbraw/zinc/28/22/43/179282243.db2.gz RJOHUIMPKRRQJP-YPMHNXCESA-N 0 3 232.327 1.609 50 0 BDAAHN Cc1ccccc1[C@H](C)NC(=O)C(C)(C)N ZINC000040925525 179336260 /nfs/dbraw/zinc/33/62/60/179336260.db2.gz SLCNONBDSOGJET-JTQLQIEISA-N 0 3 220.316 1.910 50 0 BDAAHN CC[C@H](C)C12CN3CC(C)(CN(C1)CC3)[C@H]2O ZINC000022859845 350151550 /nfs/dbraw/zinc/15/15/50/350151550.db2.gz UDVYIQVABLPQMT-MRFVTOPCSA-N 0 3 238.375 1.031 50 0 BDAAHN CCN(CC)C(=O)NC[C@@H](N)c1ccccc1 ZINC000091962067 538068685 /nfs/dbraw/zinc/06/86/85/538068685.db2.gz RPHLFUOMFHFZDR-GFCCVEGCSA-N 0 3 235.331 1.738 50 0 BDAAHN CSCC(=O)N1CCC[C@@H]1[C@@H]1CCCN1C ZINC000229419870 353152198 /nfs/dbraw/zinc/15/21/98/353152198.db2.gz AXZMEPUJJQFTQK-WDEREUQCSA-N 0 3 242.388 1.435 50 0 BDAAHN CC(C)[C@H](C)N[C@@H](C(N)=O)c1ccc(F)cc1 ZINC000014221053 188106481 /nfs/dbraw/zinc/10/64/81/188106481.db2.gz WOVSGMPFFGTZLR-JOYOIKCWSA-N 0 3 238.306 1.986 50 0 BDAAHN CNCc1ccc2cccc(OC)c2n1 ZINC000062568879 188185433 /nfs/dbraw/zinc/18/54/33/188185433.db2.gz KTVJPNBUHUYULY-UHFFFAOYSA-N 0 3 202.257 1.963 50 0 biogenic BDAAHN NC(=O)C1CCN(Cc2ccccc2F)CC1 ZINC000000216282 181217359 /nfs/dbraw/zinc/21/73/59/181217359.db2.gz PWNXCOLDAFFBMJ-UHFFFAOYSA-N 0 3 236.290 1.523 50 0 BDAAHN NC(=O)C1CCN(Cc2cccc(F)c2)CC1 ZINC000004988952 181218019 /nfs/dbraw/zinc/21/80/19/181218019.db2.gz OKUSHWPPJJOZGQ-UHFFFAOYSA-N 0 3 236.290 1.523 50 0 BDAAHN C[C@]12CCN(CCCO)C[C@H]1C2(F)F ZINC000336114777 134088136 /nfs/dbraw/zinc/08/81/36/134088136.db2.gz APWSGZVCIQDEQP-BDAKNGLRSA-N 0 3 205.248 1.346 50 0 BDAAHN NC(=O)[C@@H]1CCCCN1CCCc1ccccc1 ZINC000065562333 181268298 /nfs/dbraw/zinc/26/82/98/181268298.db2.gz WDDGVEWKHYFYMD-AWEZNQCLSA-N 0 3 246.354 1.959 50 0 BDAAHN C[C@H](Cn1cccn1)NCc1ccccn1 ZINC000035272198 356466316 /nfs/dbraw/zinc/46/63/16/356466316.db2.gz FWWRQWMQGDNGSN-LLVKDONJSA-N 0 3 216.288 1.456 50 0 BDAAHN C[C@@H](NC(=O)N1CCC[C@@H](N(C)C)C1)C1CC1 ZINC000071857186 359082137 /nfs/dbraw/zinc/08/21/37/359082137.db2.gz UESMMMJEPNKSFB-ZYHUDNBSSA-N 0 3 239.363 1.521 50 0 BDAAHN NCC(=O)N[C@@H]1CCCC[C@@H]1Oc1ccccc1 ZINC000170046686 361383849 /nfs/dbraw/zinc/38/38/49/361383849.db2.gz QIASGZNIAIKFSX-OLZOCXBDSA-N 0 3 248.326 1.452 50 0 BDAAHN [NH3+]C1(c2nc(C(F)(F)F)cc(=O)[n-]2)CCCC1 ZINC000071398223 181335316 /nfs/dbraw/zinc/33/53/16/181335316.db2.gz BQWZKXPDCVVQDG-UHFFFAOYSA-N 0 3 247.220 1.929 50 0 BDAAHN NCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000011957253 181347882 /nfs/dbraw/zinc/34/78/82/181347882.db2.gz KUKWWLMXEXGEDA-UHFFFAOYSA-N 0 3 232.327 1.426 50 0 BDAAHN NCC(=O)NCc1ccc(Br)cc1 ZINC000042238452 181354153 /nfs/dbraw/zinc/35/41/53/181354153.db2.gz AVLAOJKDINCIHT-UHFFFAOYSA-N 0 3 243.104 1.024 50 0 BDAAHN C1CCN2[C@H](C1)[C@H]1CCCN[C@H]1N1CCCC[C@H]21 ZINC000019327805 368371698 /nfs/dbraw/zinc/37/16/98/368371698.db2.gz BJPDKJGEOOTNHF-TUVASFSCSA-N 0 3 249.402 1.992 50 0 BDAAHN Cc1ccc(NC(=O)C2(N)CC2)c(C)n1 ZINC000087152346 368888994 /nfs/dbraw/zinc/88/89/94/368888994.db2.gz HDXUBGNNIUZQEO-UHFFFAOYSA-N 0 3 205.261 1.128 50 0 BDAAHN NCc1cccnc1Oc1cccnc1 ZINC000036904242 181490841 /nfs/dbraw/zinc/49/08/41/181490841.db2.gz QEBKVFXFXHZTQL-UHFFFAOYSA-N 0 3 201.229 1.728 50 0 BDAAHN COC(=O)C[C@@H](N)c1cccc(OC)c1OC ZINC000004298881 372198695 /nfs/dbraw/zinc/19/86/95/372198695.db2.gz CWCVHFKPNIHISS-SECBINFHSA-N 0 3 239.271 1.267 50 0 BDAAHN CCN1CCC[C@@H]1CNC(=O)CC(C)C ZINC000040480800 373304328 /nfs/dbraw/zinc/30/43/28/373304328.db2.gz DGRSTBAYQZQUNE-LLVKDONJSA-N 0 3 212.337 1.633 50 0 BDAAHN CC[C@@H](C)C(=O)NC[C@@H]1CCCN1CC ZINC000040488082 373314292 /nfs/dbraw/zinc/31/42/92/373314292.db2.gz NYDVHDSMUUGSIO-MNOVXSKESA-N 0 3 212.337 1.633 50 0 BDAAHN O=C(NC1CCCCC1)[C@@H]1CCCCN1 ZINC000019410095 182112736 /nfs/dbraw/zinc/11/27/36/182112736.db2.gz ITMQTKJOWDDCDH-NSHDSACASA-N 0 3 210.321 1.577 50 0 BDAAHN Cc1cccc(NC(=S)NCCN(C)C)n1 ZINC000009379041 374109376 /nfs/dbraw/zinc/10/93/76/374109376.db2.gz BNSBYPNXJAFUAF-UHFFFAOYSA-N 0 3 238.360 1.238 50 0 BDAAHN Oc1cc(-c2cccnc2)cc2c1OCCNC2 ZINC000091829226 183256651 /nfs/dbraw/zinc/25/66/51/183256651.db2.gz 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DQKCYDQLPNNGTM-UHFFFAOYSA-N 0 3 205.236 1.983 50 0 BDAAHN CNCc1cc(=O)oc2cc(C)ccc12 ZINC000016477735 538883843 /nfs/dbraw/zinc/88/38/43/538883843.db2.gz YNGQYKQAJPNLLY-UHFFFAOYSA-N 0 3 203.241 1.821 50 0 BDAAHN Cc1ccc(NC(=O)CSC2=NCCN2)cc1 ZINC000001994557 359627559 /nfs/dbraw/zinc/62/75/59/359627559.db2.gz CHQVJNYCKRTYRO-UHFFFAOYSA-N 0 3 249.339 1.626 50 0 BDAAHN Cc1ccc(OCCN2CCC(O)CC2)cc1 ZINC000033465483 200653460 /nfs/dbraw/zinc/65/34/60/200653460.db2.gz YRQSRDJZGOKVMO-UHFFFAOYSA-N 0 3 235.327 1.831 50 0 BDAAHN NC1(C(=O)[O-])CC[NH+](Cc2ccccc2)CC1 ZINC000036023045 181329882 /nfs/dbraw/zinc/32/98/82/181329882.db2.gz UAPJXCZSNCQLMR-UHFFFAOYSA-N 0 3 234.299 1.065 50 0 biogenic BDAAHN NCC(=O)N[C@H]1CCCC[C@@H]1Oc1ccccc1 ZINC000170046678 361384217 /nfs/dbraw/zinc/38/42/17/361384217.db2.gz QIASGZNIAIKFSX-STQMWFEESA-N 0 3 248.326 1.452 50 0 BDAAHN NCC(=O)N[C@@H]1CCCC[C@H]1Oc1ccccc1 ZINC000170046682 361384363 /nfs/dbraw/zinc/38/43/63/361384363.db2.gz QIASGZNIAIKFSX-CHWSQXEVSA-N 0 3 248.326 1.452 50 0 BDAAHN NCc1cccc(NS(=O)(=O)C2CC2)c1 ZINC000070906688 541310295 /nfs/dbraw/zinc/31/02/95/541310295.db2.gz DYEYIZBAYIINMI-UHFFFAOYSA-N 0 3 226.301 1.049 50 0 BDAAHN CC[C@@H](C)NC(=O)N1CCCN(C2CC2)CC1 ZINC000057777239 541516741 /nfs/dbraw/zinc/51/67/41/541516741.db2.gz FUUJEQPRDWEWAB-LLVKDONJSA-N 0 3 239.363 1.665 50 0 BDAAHN Cn1cnc2c1CCN(CC1CCCC1)C2 ZINC000075133157 370090725 /nfs/dbraw/zinc/09/07/25/370090725.db2.gz IFXAZYIIBDJJSI-UHFFFAOYSA-N 0 3 219.332 1.968 50 0 BDAAHN N[C@H]1COc2c1cccc2Br ZINC000019875257 181656558 /nfs/dbraw/zinc/65/65/58/181656558.db2.gz PYXLHRQWAAAYSM-ZETCQYMHSA-N 0 3 214.062 1.841 50 0 BDAAHN O=C(c1ccccn1)N1CCN2CCC[C@H]2C1 ZINC000027932688 371554989 /nfs/dbraw/zinc/55/49/89/371554989.db2.gz PFTZSAUFJAHELL-NSHDSACASA-N 0 3 231.299 1.002 50 0 BDAAHN C[C@H](Cn1cncn1)NCc1ccsc1 ZINC000067504934 372802408 /nfs/dbraw/zinc/80/24/08/372802408.db2.gz HNACINIJAQFOKK-SECBINFHSA-N 0 3 222.317 1.518 50 0 BDAAHN CCCCS(=O)(=O)NC[C@@H]1CCCN(C)C1 ZINC000069814584 373834688 /nfs/dbraw/zinc/83/46/88/373834688.db2.gz HUBPSRIJBXHPLR-NSHDSACASA-N 0 3 248.392 1.048 50 0 BDAAHN CCN(C(=O)CN1CCCCCC1)C1CC1 ZINC000041625751 374166790 /nfs/dbraw/zinc/16/67/90/374166790.db2.gz JSAPFVUOOMJEPT-UHFFFAOYSA-N 0 3 224.348 1.873 50 0 BDAAHN O=C(NC[C@H]1Cc2ccccc21)[C@H]1CCCCN1 ZINC000037566083 182247833 /nfs/dbraw/zinc/24/78/33/182247833.db2.gz SWNAVRLADYNPTB-TZMCWYRMSA-N 0 3 244.338 1.585 50 0 BDAAHN OCCC1(NCc2ccco2)CCOCC1 ZINC000089797821 183042297 /nfs/dbraw/zinc/04/22/97/183042297.db2.gz OEKXIXWXGSLXKP-UHFFFAOYSA-N 0 3 225.288 1.301 50 0 BDAAHN OCC[C@@H]1CCCCN1Cc1cccnc1 ZINC000050104889 183093729 /nfs/dbraw/zinc/09/37/29/183093729.db2.gz GNJZXQZDIAPBEM-ZDUSSCGKSA-N 0 3 220.316 1.819 50 0 BDAAHN OC[C@@H]1CCCN(Cc2cccs2)C1 ZINC000000211025 183117706 /nfs/dbraw/zinc/11/77/06/183117706.db2.gz KCDLXIQEVPMPMI-SNVBAGLBSA-N 0 3 211.330 1.952 50 0 BDAAHN CCCC[C@H](N)C(=O)N(C)CC1CCOCC1 ZINC000107065544 169006089 /nfs/dbraw/zinc/00/60/89/169006089.db2.gz HMDOZSRMWRVZMZ-LBPRGKRZSA-N 0 3 242.363 1.389 50 0 BDAAHN O[C@H]1CCN(c2ccnc3ccccc32)C1 ZINC000061707398 183241394 /nfs/dbraw/zinc/24/13/94/183241394.db2.gz QTEPABSAFUCYNO-JTQLQIEISA-N 0 3 214.268 1.806 50 0 BDAAHN O[C@H]1CCCC[C@H]1N1CCN(C2CCC2)CC1 ZINC000309982562 183232805 /nfs/dbraw/zinc/23/28/05/183232805.db2.gz GVMGTTQVGPMPSI-KGLIPLIRSA-N 0 3 238.375 1.460 50 0 BDAAHN O[C@H]1CCCN(CCOc2ccccc2)C1 ZINC000040460798 183233741 /nfs/dbraw/zinc/23/37/41/183233741.db2.gz QZLMTRMXZQKYHD-LBPRGKRZSA-N 0 3 221.300 1.522 50 0 BDAAHN CCCN(CCO)C[C@@H](O)c1ccccc1F ZINC000071802036 169164980 /nfs/dbraw/zinc/16/49/80/169164980.db2.gz UYHUWINIAGLJOP-CYBMUJFWSA-N 0 3 241.306 1.563 50 0 BDAAHN c1cc(-c2n[n-]c([C@@H]3CCC[NH2+]3)n2)ccn1 ZINC000012114038 183330645 /nfs/dbraw/zinc/33/06/45/183330645.db2.gz NNOPUXKJLMFDAQ-VIFPVBQESA-N 0 3 215.260 1.291 50 0 BDAAHN c1cc(CN2CCN3CCCC[C@@H]3C2)ccn1 ZINC000094432160 183344567 /nfs/dbraw/zinc/34/45/67/183344567.db2.gz CUUIJPYNGBJYTQ-CQSZACIVSA-N 0 3 231.343 1.752 50 0 BDAAHN c1cc(CNC[C@H]2CN(C3CC3)CCO2)ccn1 ZINC000106379690 183351494 /nfs/dbraw/zinc/35/14/94/183351494.db2.gz YHSZCBOBLJODIW-AWEZNQCLSA-N 0 3 247.342 1.034 50 0 BDAAHN c1cc(CNC[C@H]2CCCO2)c2c(c1)OCCO2 ZINC000036167983 183351531 /nfs/dbraw/zinc/35/15/31/183351531.db2.gz CPDWFWDMCYWCEX-GFCCVEGCSA-N 0 3 249.310 1.726 50 0 BDAAHN c1cc(CNC[C@@H]2CCCO2)cc2c1OCO2 ZINC000000299714 183367599 /nfs/dbraw/zinc/36/75/99/183367599.db2.gz GSKKKMLEVJZIAD-NSHDSACASA-N 0 3 235.283 1.684 50 0 BDAAHN CCC[C@@H](N)C(=O)N(CC)C1CCCC1 ZINC000036873297 169386899 /nfs/dbraw/zinc/38/68/99/169386899.db2.gz QFEPATYFSLBDGA-LLVKDONJSA-N 0 3 212.337 1.905 50 0 BDAAHN Cc1cc(C)n(C[C@@H](O)CNCc2ccco2)n1 ZINC000000812236 383881448 /nfs/dbraw/zinc/88/14/48/383881448.db2.gz BBKQXYSANRUXJD-LBPRGKRZSA-N 0 3 249.314 1.244 50 0 BDAAHN O=C1NC2(CO1)CCN(Cc1ccccc1)CC2 ZINC000088532600 383907039 /nfs/dbraw/zinc/90/70/39/383907039.db2.gz BCDVRULCHQWISY-UHFFFAOYSA-N 0 3 246.310 1.761 50 0 BDAAHN CCC[C@@H](N)C(=O)N(C)Cc1cccc(F)c1 ZINC000036873055 383916716 /nfs/dbraw/zinc/91/67/16/383916716.db2.gz HUAAIFLKUBUYIA-GFCCVEGCSA-N 0 3 238.306 1.912 50 0 BDAAHN C[C@H](C(=O)N(C)CCC(C)(C)O)N1CCCC1 ZINC000067818018 383950418 /nfs/dbraw/zinc/95/04/18/383950418.db2.gz KEQZUTLFXUZMLM-LLVKDONJSA-N 0 3 242.363 1.090 50 0 BDAAHN CN(C)CCn1cc(Br)cn1 ZINC000038074753 384064411 /nfs/dbraw/zinc/06/44/11/384064411.db2.gz PFLATUFKWOFXNU-UHFFFAOYSA-N 0 3 218.098 1.207 50 0 BDAAHN Cc1nnc(N2CCN(c3ccncc3)CC2)o1 ZINC000091665579 384135769 /nfs/dbraw/zinc/13/57/69/384135769.db2.gz YNNBPIKZMPHFES-UHFFFAOYSA-N 0 3 245.286 1.100 50 0 BDAAHN CN(CCN1CCCC1=O)[C@@H]1C=CCCC1 ZINC000071903182 384137119 /nfs/dbraw/zinc/13/71/19/384137119.db2.gz HHCBBYVTPYYDCS-GFCCVEGCSA-N 0 3 222.332 1.649 50 0 BDAAHN C[C@@H](O)CNCc1ccc(Br)cc1 ZINC000005912728 384138271 /nfs/dbraw/zinc/13/82/71/384138271.db2.gz IHROTJHEXIOMFJ-MRVPVSSYSA-N 0 3 244.132 1.920 50 0 BDAAHN CC[C@H](NC(=O)CNC)c1nc(C)c(C)s1 ZINC000071681195 384173319 /nfs/dbraw/zinc/17/33/19/384173319.db2.gz JAVVFYQFMIMVSR-VIFPVBQESA-N 0 3 241.360 1.547 50 0 BDAAHN c1cnc2c(c1)cccc2OC1CNC1 ZINC000042770041 384239913 /nfs/dbraw/zinc/23/99/13/384239913.db2.gz MRLONZGAOYTKAZ-UHFFFAOYSA-N 0 3 200.241 1.585 50 0 BDAAHN C[C@@H]1CN(C(=O)[C@]2(F)CCNC2)c2ccccc21 ZINC000408519313 384277888 /nfs/dbraw/zinc/27/78/88/384277888.db2.gz UAEQALDQGIHDHN-YGRLFVJLSA-N 0 3 248.301 1.838 50 0 BDAAHN CC[C@H]1CN(CC)CCN1c1ccnc(C)n1 ZINC000408519740 384276422 /nfs/dbraw/zinc/27/64/22/384276422.db2.gz XEUJLECGSJQYLH-LBPRGKRZSA-N 0 3 234.347 1.706 50 0 BDAAHN NCc1ccccc1OC1CCOCC1 ZINC000012370462 384314566 /nfs/dbraw/zinc/31/45/66/384314566.db2.gz RYSYBWINUIGVGZ-UHFFFAOYSA-N 0 3 207.273 1.703 50 0 BDAAHN C[C@@H](N[C@H](c1ccccc1)C1CCC1)C(N)=O ZINC000078516447 384293106 /nfs/dbraw/zinc/29/31/06/384293106.db2.gz RGYMAUIWAGBNCR-ZWNOBZJWSA-N 0 3 232.327 1.991 50 0 BDAAHN CN(C)CCOc1ccc(C(N)=S)cc1 ZINC000011799337 384297013 /nfs/dbraw/zinc/29/70/13/384297013.db2.gz KGWSEAQYTYTBCA-UHFFFAOYSA-N 0 3 224.329 1.261 50 0 BDAAHN C1CN[C@H](c2nnc3n2CCCCC3)C1 ZINC000012505128 384322194 /nfs/dbraw/zinc/32/21/94/384322194.db2.gz DYMCNSVJJVMPOO-VIFPVBQESA-N 0 3 206.293 1.429 50 0 BDAAHN O=C1NCCC[C@@H]1NCc1ccccc1 ZINC000044831713 384362083 /nfs/dbraw/zinc/36/20/83/384362083.db2.gz SOCKNRAACONBPT-NSHDSACASA-N 0 3 204.273 1.055 50 0 BDAAHN N[C@@H]1CCN(CCCc2ccccc2)C1=O ZINC000049648868 384554347 /nfs/dbraw/zinc/55/43/47/384554347.db2.gz WUCWBIFFYUCGFK-GFCCVEGCSA-N 0 3 218.300 1.179 50 0 BDAAHN CC(CO)(CO)NCc1cccc(Cl)c1 ZINC000095408010 384537275 /nfs/dbraw/zinc/53/72/75/384537275.db2.gz UZUFYLSFTXDPSE-UHFFFAOYSA-N 0 3 229.707 1.173 50 0 BDAAHN C[C@H](N)C(=O)N1Cc2ccccc2N(C)C[C@H]1C ZINC000178813429 384638465 /nfs/dbraw/zinc/63/84/65/384638465.db2.gz CCLDGRZIKCKSKL-MNOVXSKESA-N 0 3 247.342 1.201 50 0 BDAAHN N[C@@H]1CCN(Cc2ccc(F)c(Cl)c2)C1=O ZINC000053157946 384766436 /nfs/dbraw/zinc/76/64/36/384766436.db2.gz WUQMYKXQOURNJF-SNVBAGLBSA-N 0 3 242.681 1.539 50 0 BDAAHN c1[nH]c2ccccc2c1C[C@H]1COCCN1 ZINC000026898404 384888099 /nfs/dbraw/zinc/88/80/99/384888099.db2.gz OBEIPTLFNWMGFT-NSHDSACASA-N 0 3 216.284 1.699 50 0 BDAAHN N[C@@H](Cc1ccccc1)C(=O)NCc1ccco1 ZINC000054918275 384862663 /nfs/dbraw/zinc/86/26/63/384862663.db2.gz PZUCLSJXDPWBSQ-ZDUSSCGKSA-N 0 3 244.294 1.466 50 0 BDAAHN Cn1cncc1CN1CCC2(CCOCC2)CC1 ZINC000215512956 385844403 /nfs/dbraw/zinc/84/44/03/385844403.db2.gz WBYPVPGNTZLNCC-UHFFFAOYSA-N 0 3 249.358 1.813 50 0 BDAAHN CC(C)[C@@H](N)C(=O)Nc1cnc2c(c1)CCCC2 ZINC000335058618 385958632 /nfs/dbraw/zinc/95/86/32/385958632.db2.gz KABCRMMEGLVYFX-CYBMUJFWSA-N 0 3 247.342 1.882 50 0 BDAAHN CC(C)[C@@H](NCC(N)=O)c1cccs1 ZINC000029189693 386202965 /nfs/dbraw/zinc/20/29/65/386202965.db2.gz ZJFAZVDXZOVMBO-SNVBAGLBSA-N 0 3 212.318 1.520 50 0 BDAAHN COC[C@@]1(CN)OCCc2ccccc21 ZINC000225508106 386200387 /nfs/dbraw/zinc/20/03/87/386200387.db2.gz RBXCTWVBGCETGV-GFCCVEGCSA-N 0 3 207.273 1.060 50 0 BDAAHN C[C@@H](NC[C@]1(O)CCOC1)c1cccc(F)c1 ZINC000090850332 387456001 /nfs/dbraw/zinc/45/60/01/387456001.db2.gz OAYHVXMGEMTWRT-ZWNOBZJWSA-N 0 3 239.290 1.628 50 0 BDAAHN Cc1nn(C)c(C)c1CN1C[C@H](C)[C@H]1C ZINC000521394288 387915797 /nfs/dbraw/zinc/91/57/97/387915797.db2.gz ZQMMMENRIXSWFQ-WCBMZHEXSA-N 0 3 207.321 1.877 50 0 BDAAHN CCC[C@@H](N)C(=O)N(C)Cc1ccc(C)o1 ZINC000036873239 387976806 /nfs/dbraw/zinc/97/68/06/387976806.db2.gz PNHSVHUSUFJFAO-LLVKDONJSA-N 0 3 224.304 1.674 50 0 BDAAHN Cn1c(CNC2CCOCC2)nc2ccccc21 ZINC000066989034 388404138 /nfs/dbraw/zinc/40/41/38/388404138.db2.gz VXSTUPUERHABMS-UHFFFAOYSA-N 0 3 245.326 1.842 50 0 BDAAHN Cc1ccc(CNC2(CCO)CCOCC2)o1 ZINC000089656076 388358472 /nfs/dbraw/zinc/35/84/72/388358472.db2.gz WFHIWIGNRASQEO-UHFFFAOYSA-N 0 3 239.315 1.609 50 0 BDAAHN CC[C@@H](CNC(=O)c1cccnc1)N1CCCC1 ZINC000042500358 388444544 /nfs/dbraw/zinc/44/45/44/388444544.db2.gz WQZIEKPQTWFMRY-ZDUSSCGKSA-N 0 3 247.342 1.686 50 0 BDAAHN CCCCN1CCN(CCOC)CC1 ZINC000069628288 388423049 /nfs/dbraw/zinc/42/30/49/388423049.db2.gz 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344151411 /nfs/dbraw/zinc/15/14/11/344151411.db2.gz PHBCRNKRTJXGOI-JTQLQIEISA-N 0 3 206.293 1.055 50 0 BDAAHN CN1CCC(NC(=O)CCc2ccccc2)CC1 ZINC000004750125 344157484 /nfs/dbraw/zinc/15/74/84/344157484.db2.gz AJQYCZVXDWODDC-UHFFFAOYSA-N 0 3 246.354 1.830 50 0 BDAAHN C[C@H](Cn1cncn1)NCc1cccs1 ZINC000067504920 344230194 /nfs/dbraw/zinc/23/01/94/344230194.db2.gz KDSMDKYNKBPCIK-SECBINFHSA-N 0 3 222.317 1.518 50 0 BDAAHN CN1CCCN(C(=O)NC(C)(C)C)CC1 ZINC000135737280 344874929 /nfs/dbraw/zinc/87/49/29/344874929.db2.gz BIQKTEDWLSRZMP-UHFFFAOYSA-N 0 3 213.325 1.132 50 0 BDAAHN CN(C)c1ccc(-c2cc(CN)[nH]n2)cc1 ZINC000076819358 537936775 /nfs/dbraw/zinc/93/67/75/537936775.db2.gz ZUKZVKZPCNRFLL-UHFFFAOYSA-N 0 3 216.288 1.601 50 0 BDAAHN Cc1cccc(NC(=O)CNC[C@H]2CCCO2)c1 ZINC000020055650 179127488 /nfs/dbraw/zinc/12/74/88/179127488.db2.gz AGUJOYWOBAZCQP-CYBMUJFWSA-N 0 3 248.326 1.702 50 0 BDAAHN Cc1cccc([C@@H]2CCCN2CC(N)=O)c1C ZINC000098013274 179189327 /nfs/dbraw/zinc/18/93/27/179189327.db2.gz 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ZINC000651910987 487858268 /nfs/dbraw/zinc/85/82/68/487858268.db2.gz VXVJPOCTJATMGP-UONOGXRCSA-N 0 3 242.326 1.769 50 0 BDAAHN CS(=O)(=O)c1ccc(-c2cc(N)ccn2)cc1 ZINC000084573306 323172256 /nfs/dbraw/zinc/17/22/56/323172256.db2.gz UMORHFACAVNPKO-UHFFFAOYSA-N 0 3 248.307 1.734 50 0 BDAAHN CC1(C)C[C@@H]1CNCc1ccc(CO)o1 ZINC000230660099 323388312 /nfs/dbraw/zinc/38/83/12/323388312.db2.gz ZHXJDTCCSIXSGH-SECBINFHSA-N 0 3 209.289 1.908 50 0 BDAAHN Cc1ncc(CN(C)CC2(CO)CCC2)[nH]1 ZINC000670469580 487524044 /nfs/dbraw/zinc/52/40/44/487524044.db2.gz LYQMYLFXLHLAOU-UHFFFAOYSA-N 0 3 223.320 1.313 50 0 BDAAHN Cc1cc(CNC(=O)[C@@H](C)N2CCCC2)ccn1 ZINC000244626642 524739585 /nfs/dbraw/zinc/73/95/85/524739585.db2.gz FPRKQTLXCAQSRZ-GFCCVEGCSA-N 0 3 247.342 1.491 50 0 BDAAHN COc1ccccc1[C@@H]1CCCN1C(=O)[C@H](C)N ZINC000158118487 524752146 /nfs/dbraw/zinc/75/21/46/524752146.db2.gz RNOLUTJVBVWOSC-JQWIXIFHSA-N 0 3 248.326 1.706 50 0 BDAAHN C[C@H](NCc1cnn(C)c1)[C@H](C)n1cccn1 ZINC000069490219 525481331 /nfs/dbraw/zinc/48/13/31/525481331.db2.gz CWUVKBBDGDVUEX-QWRGUYRKSA-N 0 3 233.319 1.356 50 0 BDAAHN C[C@@H]1CN([C@H]2CCSC2)C[C@H](C)O1 ZINC000023282344 632780286 /nfs/dbraw/zinc/78/02/86/632780286.db2.gz ADWMLWAWRGMTQI-AEJSXWLSSA-N 0 3 201.335 1.601 50 0 BDAAHN C[C@H]1NCCN(C(=O)c2cccc(CO)c2)[C@@H]1C ZINC000888096553 635370782 /nfs/dbraw/zinc/37/07/82/635370782.db2.gz IWZBDHDDOQCYBB-GHMZBOCLSA-N 0 3 248.326 1.001 50 0 BDAAHN C[C@H]1NCCN(C(=O)Cc2ccc(O)cc2)[C@H]1C ZINC000379474722 712385418 /nfs/dbraw/zinc/38/54/18/712385418.db2.gz YJONXHWFXMGUJG-MNOVXSKESA-N 0 3 248.326 1.144 50 0 BDAAHN CN1CCCC[C@@H]1COc1ncc(Cl)cn1 ZINC000585650780 959540514 /nfs/dbraw/zinc/54/05/14/959540514.db2.gz FCXNAEWPCXNKLY-SNVBAGLBSA-N 0 3 241.722 1.993 50 0 BDAAHN c1n[nH]cc1CCCN1CCc2n[nH]cc2C1 ZINC000584908366 972032421 /nfs/dbraw/zinc/03/24/21/972032421.db2.gz YQEMSNGHXCZRCK-UHFFFAOYSA-N 0 3 231.303 1.124 50 0 BDAAHN Cc1cc(NC(=O)N(C)CCN(C)C)ccn1 ZINC000095981930 178136184 /nfs/dbraw/zinc/13/61/84/178136184.db2.gz BWNVUINVHILLIZ-UHFFFAOYSA-N 0 3 236.319 1.415 50 0 BDAAHN COC[C@H](C)NCc1ccc(OC)cc1 ZINC000000294258 342682432 /nfs/dbraw/zinc/68/24/32/342682432.db2.gz HTVSIOIPGZGDQI-JTQLQIEISA-N 0 3 209.289 1.820 50 0 BDAAHN N[C@H](CO)[C@H](O)c1ccc(-c2ccccc2)cc1 ZINC000001601470 342705338 /nfs/dbraw/zinc/70/53/38/342705338.db2.gz KCNCKSOQGJUYPZ-HUUCEWRRSA-N 0 3 243.306 1.707 50 0 BDAAHN CCOc1ccc(C(=O)NCCN(C)C)cc1 ZINC000004278513 342746022 /nfs/dbraw/zinc/74/60/22/342746022.db2.gz HESNNBCFODDNMA-UHFFFAOYSA-N 0 3 236.315 1.377 50 0 BDAAHN COC(=O)CCN[C@@H](C)c1ccccc1 ZINC000002566585 342724456 /nfs/dbraw/zinc/72/44/56/342724456.db2.gz ZCYLXTDMFSPRNF-JTQLQIEISA-N 0 3 207.273 1.900 50 0 BDAAHN N[C@H](CC(=O)N1CCC[C@@H]1CO)c1ccccc1 ZINC000042434908 342775626 /nfs/dbraw/zinc/77/56/26/342775626.db2.gz PSAMTEUAVZRDSB-CHWSQXEVSA-N 0 3 248.326 1.060 50 0 BDAAHN CC[C@@H](C)Sc1nnnn1CCN(C)C ZINC000071915114 342794650 /nfs/dbraw/zinc/79/46/50/342794650.db2.gz QITJAJHIXKICED-MRVPVSSYSA-N 0 3 229.353 1.125 50 0 BDAAHN Cc1n[nH]c(C)c1CNCCNc1ncccn1 ZINC000097160034 398318720 /nfs/dbraw/zinc/31/87/20/398318720.db2.gz UEBRQHRRMGIBCM-UHFFFAOYSA-N 0 3 246.318 1.018 50 0 BDAAHN Cc1ccc([C@H](N)CN2CCOCC2)cc1 ZINC000019230077 342944184 /nfs/dbraw/zinc/94/41/84/342944184.db2.gz LETYVKDLLURZOR-CYBMUJFWSA-N 0 3 220.316 1.327 50 0 BDAAHN CN(C)c1nccc([C@H]2CCCCN2)n1 ZINC000019686332 342953543 /nfs/dbraw/zinc/95/35/43/342953543.db2.gz KYLWVTCPQYVPQR-SECBINFHSA-N 0 3 206.293 1.357 50 0 BDAAHN O=C([C@H]1CCCCN1)N1CCc2ccccc21 ZINC000019409749 342947698 /nfs/dbraw/zinc/94/76/98/342947698.db2.gz YQRNFSBMIPFRQD-GFCCVEGCSA-N 0 3 230.311 1.718 50 0 BDAAHN C[C@@H](NCc1nnc2ccccn21)C1CC1 ZINC000020185467 342975230 /nfs/dbraw/zinc/97/52/30/342975230.db2.gz DWMFRASCRHQLSU-SECBINFHSA-N 0 3 216.288 1.617 50 0 BDAAHN Cc1ccc(NC(=O)CNCC2CC2)cc1 ZINC000020037599 342967138 /nfs/dbraw/zinc/96/71/38/342967138.db2.gz UCYFOZDRMDJDEI-UHFFFAOYSA-N 0 3 218.300 1.933 50 0 BDAAHN Nc1nc2ccccc2n1CCCn1ccnc1 ZINC000020586079 342991698 /nfs/dbraw/zinc/99/16/98/342991698.db2.gz HAOOJQHDJVIABJ-UHFFFAOYSA-N 0 3 241.298 1.905 50 0 BDAAHN CC1(C)C[C@H](NCC2OCCO2)C(C)(C)O1 ZINC000097103348 344021411 /nfs/dbraw/zinc/02/14/11/344021411.db2.gz MSTCMGOPTLDIDS-VIFPVBQESA-N 0 3 229.320 1.295 50 0 BDAAHN NCc1ccccc1CN1CCCC1=O ZINC000020281960 342980321 /nfs/dbraw/zinc/98/03/21/342980321.db2.gz HYRYBZYQMWTMRE-UHFFFAOYSA-N 0 3 204.273 1.268 50 0 BDAAHN O=C1CCC(=O)N1CNC1CCCCC1 ZINC000012343523 343047759 /nfs/dbraw/zinc/04/77/59/343047759.db2.gz DNCAQNYZHMSGSC-UHFFFAOYSA-N 0 3 210.277 1.015 50 0 BDAAHN N[C@@H](Cn1ccccc1=O)c1ccccc1 ZINC000022566534 343051824 /nfs/dbraw/zinc/05/18/24/343051824.db2.gz XFEGNZMHRVQREQ-LBPRGKRZSA-N 0 3 214.268 1.548 50 0 BDAAHN Cc1csc(CN[C@H]2CN3CCC2CC3)n1 ZINC000038090901 343143439 /nfs/dbraw/zinc/14/34/39/343143439.db2.gz ZKSZARCHPLNTJO-NSHDSACASA-N 0 3 237.372 1.635 50 0 BDAAHN CCN1CCC[C@H]1CNC(=O)c1ccoc1C ZINC000048324680 343242842 /nfs/dbraw/zinc/24/28/42/343242842.db2.gz WCLMIKAGTUGYGG-NSHDSACASA-N 0 3 236.315 1.802 50 0 BDAAHN COC(=O)C[C@@H](C)NCc1ccccc1 ZINC000035747603 343303568 /nfs/dbraw/zinc/30/35/68/343303568.db2.gz BNNDKMWWUARZGQ-SNVBAGLBSA-N 0 3 207.273 1.728 50 0 BDAAHN CC(C)C[NH+]1CCC2(CC1)NC(=O)[N-]C2=O ZINC000041599331 343422186 /nfs/dbraw/zinc/42/21/86/343422186.db2.gz QLBLCJXGYKWQSR-UHFFFAOYSA-N 0 3 225.292 1.157 50 0 BDAAHN CC(C)CNC(=O)CN1C[C@H](C)C[C@H](C)C1 ZINC000048614634 343394338 /nfs/dbraw/zinc/39/43/38/343394338.db2.gz WABPMHBQAVBVRQ-TXEJJXNPSA-N 0 3 226.364 1.737 50 0 BDAAHN N[C@H]1CCN(c2c(F)cccc2F)C1=O ZINC000049648003 343604879 /nfs/dbraw/zinc/60/48/79/343604879.db2.gz QSOYENTVGXAPRH-QMMMGPOBSA-N 0 3 212.199 1.029 50 0 BDAAHN Cc1ccc([O-])c(C[N@H+](C)C[C@@H]2CCOC2)n1 ZINC000093839759 344140257 /nfs/dbraw/zinc/14/02/57/344140257.db2.gz PYQPXEPSGMGLFM-NSHDSACASA-N 0 3 236.315 1.564 50 0 BDAAHN Cc1ccc([O-])c(C[N@@H+](C)C[C@@H]2CCOC2)n1 ZINC000093839759 344140259 /nfs/dbraw/zinc/14/02/59/344140259.db2.gz PYQPXEPSGMGLFM-NSHDSACASA-N 0 3 236.315 1.564 50 0 BDAAHN CCc1cnc(N)nc1NCCN1CCCCC1 ZINC000091943013 344286864 /nfs/dbraw/zinc/28/68/64/344286864.db2.gz AVBVILOAWMFYPN-UHFFFAOYSA-N 0 3 249.362 1.519 50 0 BDAAHN C[C@H](C1CCN(C)CC1)N(C)C(=O)C1CCC1 ZINC000095450523 345686023 /nfs/dbraw/zinc/68/60/23/345686023.db2.gz DKXJKSBFYKMCMG-LLVKDONJSA-N 0 3 238.375 1.975 50 0 BDAAHN C[C@H](N[C@@H]1C=C[C@H](CO)C1)c1cncc(F)c1 ZINC000183572255 345938527 /nfs/dbraw/zinc/93/85/27/345938527.db2.gz MZBTUQCXBCZXRY-OUJBWJOFSA-N 0 3 236.290 1.808 50 0 BDAAHN CCOC(=O)[C@H]1CCCN1[C@@H](C)C1CC1 ZINC000191469319 346030987 /nfs/dbraw/zinc/03/09/87/346030987.db2.gz CTRJEBZQDRGLFZ-GXSJLCMTSA-N 0 3 211.305 1.812 50 0 BDAAHN Cc1cccc(C(=O)NCCN(C)C)c1 ZINC000004700054 179015790 /nfs/dbraw/zinc/01/57/90/179015790.db2.gz TWCPZXMIPJDXCF-UHFFFAOYSA-N 0 3 206.289 1.286 50 0 BDAAHN Cc1ccccc1[C@@H](N)CN1CCOCC1 ZINC000023071431 179325361 /nfs/dbraw/zinc/32/53/61/179325361.db2.gz RPJPQRYASAVQHY-ZDUSSCGKSA-N 0 3 220.316 1.327 50 0 BDAAHN CN(C)CCOc1ccc2c(c1)OCCO2 ZINC000031623053 538003437 /nfs/dbraw/zinc/00/34/37/538003437.db2.gz OJGJXMSSGWKXEV-UHFFFAOYSA-N 0 3 223.272 1.398 50 0 BDAAHN Cc1cnn(C)c1CN[C@@H]1CC[C@@H](F)C1 ZINC000335461471 179723270 /nfs/dbraw/zinc/72/32/70/179723270.db2.gz JVFVQWVLAHBIPG-NXEZZACHSA-N 0 3 211.284 1.709 50 0 BDAAHN CC(C)=CCN1CCC[C@@H]1C(=O)N(C)C ZINC000065622602 191001791 /nfs/dbraw/zinc/00/17/91/191001791.db2.gz OQMHJQMPEFEYPB-LLVKDONJSA-N 0 3 210.321 1.505 50 0 BDAAHN C([C@@H]1CCCO1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000076710114 191006649 /nfs/dbraw/zinc/00/66/49/191006649.db2.gz ANHZODBVTUMFQD-YNEHKIRRSA-N 0 3 225.332 1.809 50 0 BDAAHN O[C@H]1CCCC[C@@H]1NCc1cncc(F)c1 ZINC000230940643 350098195 /nfs/dbraw/zinc/09/81/95/350098195.db2.gz GFIYSZRQHLQOOT-RYUDHWBXSA-N 0 3 224.279 1.614 50 0 BDAAHN Cc1ncc(CNCCn2cccn2)s1 ZINC000042351607 180151627 /nfs/dbraw/zinc/15/16/27/180151627.db2.gz RNUBSPRFNWATDP-UHFFFAOYSA-N 0 3 222.317 1.438 50 0 BDAAHN CC(C)(C)OC[C@@H](O)CN1CCCCC1 ZINC000007636311 363110349 /nfs/dbraw/zinc/11/03/49/363110349.db2.gz HRXRETBQSYBCRR-NSHDSACASA-N 0 3 215.337 1.648 50 0 BDAAHN C[C@H](CO)N1CCN(c2ccccc2)CC1 ZINC000211493791 352980432 /nfs/dbraw/zinc/98/04/32/352980432.db2.gz PPZZAGFNIHFVRI-GFCCVEGCSA-N 0 3 220.316 1.189 50 0 BDAAHN CN(C)CCOCCC(=O)OC(C)(C)C ZINC000035287607 188285429 /nfs/dbraw/zinc/28/54/29/188285429.db2.gz NXTQQOHNSMOEIV-UHFFFAOYSA-N 0 3 217.309 1.296 50 0 BDAAHN CC(C)N(C(=O)C(C)S(C)(=O)=O)C(C)C ZINC000058611434 188302059 /nfs/dbraw/zinc/30/20/59/188302059.db2.gz AYLKPNUSCREPMR-SECBINFHSA-N 0 3 235.349 1.065 50 0 BDAAHN Cc1ccc([O-])c(C[NH2+]CCn2cccn2)n1 ZINC000069925767 188304914 /nfs/dbraw/zinc/30/49/14/188304914.db2.gz MGNITUHUGJCVOG-UHFFFAOYSA-N 0 3 232.287 1.082 50 0 BDAAHN CC(C)C[C@H](N)C(=O)Nc1ccccc1 ZINC000011961085 188340667 /nfs/dbraw/zinc/34/06/67/188340667.db2.gz VGQPFIFWYHHVLD-NSHDSACASA-N 0 3 206.289 1.999 50 0 BDAAHN COc1ccc(CN(C)CCN(C)C)cc1 ZINC000022585264 188355658 /nfs/dbraw/zinc/35/56/58/188355658.db2.gz COLLSVTVGJFFCR-UHFFFAOYSA-N 0 3 222.332 1.689 50 0 BDAAHN CC[C@@](C)(CCO)NCc1c[nH]nc1C ZINC000230221957 363299928 /nfs/dbraw/zinc/29/99/28/363299928.db2.gz XPHDPKNCKXILSE-NSHDSACASA-N 0 3 211.309 1.359 50 0 BDAAHN COC(=O)[C@@H](C)CN(C)Cc1cccnc1 ZINC000035133377 355843920 /nfs/dbraw/zinc/84/39/20/355843920.db2.gz DFWSXYLIJKMBKW-JTQLQIEISA-N 0 3 222.288 1.323 50 0 BDAAHN CCN1CCC(NC(=O)CC(C)C)CC1 ZINC000016580338 355889532 /nfs/dbraw/zinc/88/95/32/355889532.db2.gz PZNXHDUWKLFMJE-UHFFFAOYSA-N 0 3 212.337 1.633 50 0 BDAAHN NC(=O)CCN1CCCC[C@H]1c1cccnc1 ZINC000000460035 181222665 /nfs/dbraw/zinc/22/26/65/181222665.db2.gz NRMHXNXTBHZFPV-LBPRGKRZSA-N 0 3 233.315 1.484 50 0 biogenic BDAAHN NCC(=O)N(C1CC1)C1Cc2ccccc2C1 ZINC000095971105 538611239 /nfs/dbraw/zinc/61/12/39/538611239.db2.gz QBTRQLLQUZNUSO-UHFFFAOYSA-N 0 3 230.311 1.104 50 0 BDAAHN Cc1cc(C)cc(N2CC[C@H](N)C2=O)c1 ZINC000049647883 357334870 /nfs/dbraw/zinc/33/48/70/357334870.db2.gz NNEFLPDNEYBWNW-NSHDSACASA-N 0 3 204.273 1.367 50 0 BDAAHN Cc1ncccc1NC(=O)[C@H](N)CC(C)C ZINC000085727769 357545631 /nfs/dbraw/zinc/54/56/31/357545631.db2.gz CTXNDBVRBSSDES-SNVBAGLBSA-N 0 3 221.304 1.702 50 0 BDAAHN [NH3+]CC1CCN(Cc2cc([O-])cc(F)c2)CC1 ZINC000223551868 181365181 /nfs/dbraw/zinc/36/51/81/181365181.db2.gz QAKWJQLTXFRNIM-UHFFFAOYSA-N 0 3 238.306 1.702 50 0 BDAAHN CC(=O)N[C@@](C)(CN)c1ccc2c(c1)CCCC2 ZINC000019808783 368371890 /nfs/dbraw/zinc/37/18/90/368371890.db2.gz HRYOEJISUYDPBS-HNNXBMFYSA-N 0 3 246.354 1.875 50 0 BDAAHN Cc1cnc(CN2CCCN(C(C)C)CC2)cn1 ZINC000069080912 368745148 /nfs/dbraw/zinc/74/51/48/368745148.db2.gz WTCGMNOGXVUVMT-UHFFFAOYSA-N 0 3 248.374 1.701 50 0 BDAAHN C(N[C@H]1CCCOC1)c1[nH]nc2c1CCCCC2 ZINC000584887100 369034616 /nfs/dbraw/zinc/03/46/16/369034616.db2.gz XYFIZLVBFSGMFG-NSHDSACASA-N 0 3 249.358 1.947 50 0 BDAAHN C(N[C@H]1CCCOC1)c1n[nH]c2c1CCCCC2 ZINC000584887100 369034621 /nfs/dbraw/zinc/03/46/21/369034621.db2.gz XYFIZLVBFSGMFG-NSHDSACASA-N 0 3 249.358 1.947 50 0 BDAAHN CN(CCN1CCCCC1)Cc1cnn(C)c1 ZINC000019338413 371130971 /nfs/dbraw/zinc/13/09/71/371130971.db2.gz WFVSMZSMRVLAEQ-UHFFFAOYSA-N 0 3 236.363 1.338 50 0 BDAAHN CS(=O)(=O)CCN1CC2CCC(CC2)C1 ZINC000096027581 371382621 /nfs/dbraw/zinc/38/26/21/371382621.db2.gz IQHODNQUGCMOQE-UHFFFAOYSA-N 0 3 231.361 1.153 50 0 BDAAHN Cc1ccc2c(c1)[C@@H]1CN(C)CC[C@@H]1N2C(N)=O ZINC000004023541 372119281 /nfs/dbraw/zinc/11/92/81/372119281.db2.gz RODFWRRWTVZHGA-AAEUAGOBSA-N 0 3 245.326 1.681 50 0 biogenic BDAAHN C[C@@H](O)CN1CCN(Cc2ccccc2)CC1 ZINC000032089886 372147294 /nfs/dbraw/zinc/14/72/94/372147294.db2.gz JBYHHQGWFKBNMP-CYBMUJFWSA-N 0 3 234.343 1.185 50 0 BDAAHN CCN1CCC[C@H]1CNC(=O)c1ccncc1 ZINC000040480798 373303655 /nfs/dbraw/zinc/30/36/55/373303655.db2.gz QYHYHIKZCKMOBE-LBPRGKRZSA-N 0 3 233.315 1.296 50 0 BDAAHN O=C(NC1CCN(C2CC2)CC1)c1ccncc1 ZINC000029091521 182116528 /nfs/dbraw/zinc/11/65/28/182116528.db2.gz FNUURWVJNXXHDO-UHFFFAOYSA-N 0 3 245.326 1.438 50 0 BDAAHN 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ZINC000229385347 385606741 /nfs/dbraw/zinc/60/67/41/385606741.db2.gz KLPOECFXQIGEOI-MNOVXSKESA-N 0 3 249.314 1.340 50 0 BDAAHN C[C@H](N)C(=O)N1C[C@@H](C)Oc2cc(F)ccc21 ZINC000118961005 385610187 /nfs/dbraw/zinc/61/01/87/385610187.db2.gz USYOINJIUPKDJP-SFYZADRCSA-N 0 3 238.262 1.287 50 0 BDAAHN C[C@@H](N)C(=O)N1CC[C@@H](Cc2ccccc2)[C@H]1C ZINC000261850898 386182220 /nfs/dbraw/zinc/18/22/20/386182220.db2.gz OTYMYAQDQPEUAZ-BZPMIXESSA-N 0 3 246.354 1.813 50 0 BDAAHN COC[C@]1(CN)OCCc2ccccc21 ZINC000225508143 386200722 /nfs/dbraw/zinc/20/07/22/386200722.db2.gz RBXCTWVBGCETGV-LBPRGKRZSA-N 0 3 207.273 1.060 50 0 BDAAHN CC1(C(N)=O)CN(Cc2ccccc2C2CC2)C1 ZINC000648050442 386585170 /nfs/dbraw/zinc/58/51/70/386585170.db2.gz DODUYZFRVPEVHA-UHFFFAOYSA-N 0 3 244.338 1.871 50 0 BDAAHN OC[C@@H]1CC[C@@H](CO)N1Cc1cccc(F)c1 ZINC000347353175 386554524 /nfs/dbraw/zinc/55/45/24/386554524.db2.gz YLBKKCCEGOIHKZ-STQMWFEESA-N 0 3 239.290 1.143 50 0 BDAAHN CN(Cc1ccncc1)C1(CO)CCOCC1 ZINC000191013752 387119050 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RPJSQVJBPKOGGZ-NSHDSACASA-N 0 3 237.299 1.141 50 0 BDAAHN CCN1CCN(C[C@@H](O)Cc2ccccc2)CC1 ZINC000095348850 371271746 /nfs/dbraw/zinc/27/17/46/371271746.db2.gz XISIKIZNGAVART-HNNXBMFYSA-N 0 3 248.370 1.228 50 0 BDAAHN CC1=CCC[C@H](C)[C@@H]1CN1CCO[C@H](CO)C1 ZINC000215607824 371596279 /nfs/dbraw/zinc/59/62/79/371596279.db2.gz NHPUVPLQMKVLTF-MELADBBJSA-N 0 3 239.359 1.672 50 0 BDAAHN CN1CCC(NC(=O)NC2CCCC2)CC1 ZINC000031022921 372003808 /nfs/dbraw/zinc/00/38/08/372003808.db2.gz SPXJETPCWUGXQT-UHFFFAOYSA-N 0 3 225.336 1.322 50 0 BDAAHN CCCCS(=O)(=O)NCC1CCN(C)CC1 ZINC000038572954 372705975 /nfs/dbraw/zinc/70/59/75/372705975.db2.gz HOTXCIBMBMFOBD-UHFFFAOYSA-N 0 3 248.392 1.048 50 0 BDAAHN COc1cc2c(c(OC)c1)C(=O)C(C)O2 ZINC000068875107 373081286 /nfs/dbraw/zinc/08/12/86/373081286.db2.gz VDNLNDBCMUMAPQ-LURJTMIESA-N 0 3 208.213 1.667 50 0 BDAAHN O=C(NC1CC1)c1ccc(CNC2CC2)cc1 ZINC000020281297 182099894 /nfs/dbraw/zinc/09/98/94/182099894.db2.gz YHORWKMCXKFICF-UHFFFAOYSA-N 0 3 230.311 1.831 50 0 BDAAHN Cc1nc2n(n1)C[C@@H](NCc1ccccn1)CC2 ZINC000069706027 373626076 /nfs/dbraw/zinc/62/60/76/373626076.db2.gz FHERIUISABXXRP-LBPRGKRZSA-N 0 3 243.314 1.086 50 0 BDAAHN O=C(NCCC[NH+]1CCCC1)c1ccccc1[O-] ZINC000044895504 182167712 /nfs/dbraw/zinc/16/77/12/182167712.db2.gz LWWJDCZYXCHUIF-UHFFFAOYSA-N 0 3 248.326 1.608 50 0 BDAAHN O=C(NCCN1CCCCC1)c1ccncc1 ZINC000003024957 182184096 /nfs/dbraw/zinc/18/40/96/182184096.db2.gz ACFXHPDMPYSHFO-UHFFFAOYSA-N 0 3 233.315 1.297 50 0 BDAAHN O=C(NC[C@H]1Cc2ccccc21)[C@@H]1CCCCN1 ZINC000037566081 182248158 /nfs/dbraw/zinc/24/81/58/182248158.db2.gz SWNAVRLADYNPTB-OCCSQVGLSA-N 0 3 244.338 1.585 50 0 BDAAHN OC1CCN(CCc2ccccc2F)CC1 ZINC000041242534 183029509 /nfs/dbraw/zinc/02/95/09/183029509.db2.gz TYQLPMXQRSLOAN-UHFFFAOYSA-N 0 3 223.291 1.825 50 0 BDAAHN OCC1CCN(Cc2cccs2)CC1 ZINC000012370795 183041325 /nfs/dbraw/zinc/04/13/25/183041325.db2.gz KAZWOHUGLHRSDG-UHFFFAOYSA-N 0 3 211.330 1.952 50 0 BDAAHN OCCCN1CC[C@H](c2cccc(F)c2)C1 ZINC000069879558 183056953 /nfs/dbraw/zinc/05/69/53/183056953.db2.gz LPUCXZBWZQSUKA-LBPRGKRZSA-N 0 3 223.291 1.997 50 0 BDAAHN OCCCNC1(c2nccs2)CCCC1 ZINC000083215440 183057186 /nfs/dbraw/zinc/05/71/86/183057186.db2.gz MCOCMHCJMLFCJB-UHFFFAOYSA-N 0 3 226.345 1.884 50 0 BDAAHN OCCN1c2ccccc2N2CCCN=C12 ZINC000005785767 183072719 /nfs/dbraw/zinc/07/27/19/183072719.db2.gz MWJATWQMRFQBFZ-UHFFFAOYSA-N 0 3 217.272 1.065 50 0 BDAAHN OCCN1CCN(CC2CCCCC2)CC1 ZINC000022468734 183074561 /nfs/dbraw/zinc/07/45/61/183074561.db2.gz TYTBAKXZCQCARG-UHFFFAOYSA-N 0 3 226.364 1.177 50 0 BDAAHN OCC[C@@H]1CCN(Cc2cccnc2)C1 ZINC000096424553 183094682 /nfs/dbraw/zinc/09/46/82/183094682.db2.gz JCTUMQILLNXMBO-NSHDSACASA-N 0 3 206.289 1.286 50 0 BDAAHN OC[C@H]1CCCCN1Cc1ccc2c(c1)OCO2 ZINC000000209109 183148740 /nfs/dbraw/zinc/14/87/40/183148740.db2.gz GFONFNSZYRSLMG-GFCCVEGCSA-N 0 3 249.310 1.762 50 0 BDAAHN OC[C@H]1CCCN(Cc2cccnc2)C1 ZINC000005331411 183151277 /nfs/dbraw/zinc/15/12/77/183151277.db2.gz FNXJMDSDUPCAOP-LBPRGKRZSA-N 0 3 206.289 1.286 50 0 BDAAHN OC[C@H]1CN(Cc2ccccc2)CCCO1 ZINC000042684539 183155738 /nfs/dbraw/zinc/15/57/38/183155738.db2.gz ILNWBWLNHRKSFQ-CYBMUJFWSA-N 0 3 221.300 1.270 50 0 BDAAHN O[C@@H](COc1ccccc1)CN1CCCCC1 ZINC000000037904 183181732 /nfs/dbraw/zinc/18/17/32/183181732.db2.gz QPMPQYGUAKDGAE-CYBMUJFWSA-N 0 3 235.327 1.912 50 0 in-vitro BDAAHN O[C@@H]1CCN(CCCc2ccsc2)C1 ZINC000019940149 183198378 /nfs/dbraw/zinc/19/83/78/183198378.db2.gz UBPAKIJNGDJPMD-LLVKDONJSA-N 0 3 211.330 1.747 50 0 BDAAHN Oc1cccc([C@@H](O)CNCc2ccncc2)c1 ZINC000019797542 183294562 /nfs/dbraw/zinc/29/45/62/183294562.db2.gz OPAWZAUQYPUFQR-AWEZNQCLSA-N 0 3 244.294 1.610 50 0 BDAAHN c1ccc(-c2nnc([C@@H]3CCC[NH2+]3)[n-]2)cc1 ZINC000042013529 183382091 /nfs/dbraw/zinc/38/20/91/183382091.db2.gz QCEJBMDFLLICFF-JTQLQIEISA-N 0 3 214.272 1.896 50 0 BDAAHN c1ccc(-c2n[n-]c([C@@H]3CCC[NH2+]3)n2)cc1 ZINC000042013529 183382094 /nfs/dbraw/zinc/38/20/94/183382094.db2.gz QCEJBMDFLLICFF-JTQLQIEISA-N 0 3 214.272 1.896 50 0 BDAAHN CCC[C@@H](N)C(=O)N(C)Cc1cccnc1 ZINC000036873331 169387033 /nfs/dbraw/zinc/38/70/33/169387033.db2.gz UGZKVRIZKCQDOV-LLVKDONJSA-N 0 3 221.304 1.167 50 0 BDAAHN CCC[C@H](C)N1CCCN(CCOC)C(=O)C1 ZINC000192843710 169490547 /nfs/dbraw/zinc/49/05/47/169490547.db2.gz VJKRDPNZJKYCSF-LBPRGKRZSA-N 0 3 242.363 1.356 50 0 BDAAHN CCOCCNCc1ccc(OC)cc1 ZINC000035098215 383827291 /nfs/dbraw/zinc/82/72/91/383827291.db2.gz YSACNBFCGVPBBC-UHFFFAOYSA-N 0 3 209.289 1.821 50 0 BDAAHN COC[C@@H](C)NCc1ccccc1OC ZINC000000182929 383842849 /nfs/dbraw/zinc/84/28/49/383842849.db2.gz DXCDSZMJJVOLIM-SNVBAGLBSA-N 0 3 209.289 1.820 50 0 BDAAHN C[C@H](NCC(=O)Nc1ccccc1)[C@H]1CCCO1 ZINC000035735853 383871782 /nfs/dbraw/zinc/87/17/82/383871782.db2.gz WANKLARNWVNQJV-WCQYABFASA-N 0 3 248.326 1.782 50 0 BDAAHN Cc1[nH]nc([C@H]2NCCc3nc[nH]c32)c1Cl ZINC000067724634 383938118 /nfs/dbraw/zinc/93/81/18/383938118.db2.gz WDTOBGATGGAPGQ-JTQLQIEISA-N 0 3 237.694 1.330 50 0 BDAAHN Cc1ccc(S(=O)(=O)C[C@@H](C)N)cc1 ZINC000068576925 384000478 /nfs/dbraw/zinc/00/04/78/384000478.db2.gz QOXXAOXFOLCNBY-SECBINFHSA-N 0 3 213.302 1.116 50 0 BDAAHN C[C@@H]1CCN(C(=O)[C@@H](CN)c2ccccc2)[C@H]1C ZINC000269222948 383953885 /nfs/dbraw/zinc/95/38/85/383953885.db2.gz BUXCMGQFLAVFFM-DYEKYZERSA-N 0 3 246.354 1.986 50 0 BDAAHN CN1C(=O)C[C@H](N)[C@@H]1c1ccc(Cl)c(F)c1 ZINC000069797832 384062755 /nfs/dbraw/zinc/06/27/55/384062755.db2.gz DWDALBJLKHZRND-ONGXEEELSA-N 0 3 242.681 1.710 50 0 BDAAHN Cc1cc(C)c(N2CC[C@H](N)C2=O)c(C)c1 ZINC000070061984 384075757 /nfs/dbraw/zinc/07/57/57/384075757.db2.gz QWDBPCCXEXIGAV-NSHDSACASA-N 0 3 218.300 1.676 50 0 BDAAHN NCc1ccnn1CCc1ccccc1 ZINC000070631071 384126448 /nfs/dbraw/zinc/12/64/48/384126448.db2.gz DWUJGNZVNJLBKP-UHFFFAOYSA-N 0 3 201.273 1.585 50 0 BDAAHN CN(C[C@@H](O)c1ccccc1)C(C)(C)CO ZINC000071914565 384184014 /nfs/dbraw/zinc/18/40/14/384184014.db2.gz YHWCAIQIEHUPEA-GFCCVEGCSA-N 0 3 223.316 1.423 50 0 BDAAHN CNc1cc(CN(C)C)nc([C@@H]2CCCCN2)n1 ZINC000072343594 384207961 /nfs/dbraw/zinc/20/79/61/384207961.db2.gz QFHQCUFVPKBAAL-NSHDSACASA-N 0 3 249.362 1.395 50 0 BDAAHN Cc1cnn(C)c1CN[C@H]1CC[C@@H](F)C1 ZINC000335461479 384287947 /nfs/dbraw/zinc/28/79/47/384287947.db2.gz JVFVQWVLAHBIPG-ZJUUUORDSA-N 0 3 211.284 1.709 50 0 BDAAHN CSCCCN1C[C@@H](C)O[C@H](C)C1 ZINC000023282217 384302092 /nfs/dbraw/zinc/30/20/92/384302092.db2.gz ROVISEVTHMLOQI-NXEZZACHSA-N 0 3 203.351 1.849 50 0 BDAAHN N[C@@H]1CC(=O)N(Cc2ccccc2Cl)C1 ZINC000075939183 384346947 /nfs/dbraw/zinc/34/69/47/384346947.db2.gz UHISTAFNTIFXHV-SECBINFHSA-N 0 3 224.691 1.400 50 0 BDAAHN CCO[C@@H]1C[C@H](N(C)C(=O)CN)C1(CC)CC ZINC000121858964 384442500 /nfs/dbraw/zinc/44/25/00/384442500.db2.gz QCKOSMDSLSCDIY-WDEREUQCSA-N 0 3 242.363 1.387 50 0 BDAAHN CC(C)[C@@H](CO)N[C@H](C)c1cncc(F)c1 ZINC000122628348 384497928 /nfs/dbraw/zinc/49/79/28/384497928.db2.gz ISMKWEAFUHHREH-BXKDBHETSA-N 0 3 226.295 1.888 50 0 BDAAHN NC[C@@H](c1ccccc1Cl)N1CCOCC1 ZINC000019261428 384512525 /nfs/dbraw/zinc/51/25/25/384512525.db2.gz OJHPTRVTZGOWAO-LBPRGKRZSA-N 0 3 240.734 1.672 50 0 in-vivo BDAAHN NC[C@@H](c1ccccc1F)N1CCOCC1 ZINC000019282447 384516487 /nfs/dbraw/zinc/51/64/87/384516487.db2.gz GOYHVBHGFOQIQB-LBPRGKRZSA-N 0 3 224.279 1.158 50 0 BDAAHN COC(=O)[C@](C)(CN)c1ccc(F)cc1 ZINC000098096547 384592941 /nfs/dbraw/zinc/59/29/41/384592941.db2.gz BXMAZMPTTPAMES-LLVKDONJSA-N 0 3 211.236 1.215 50 0 BDAAHN COC(=O)[C@]1(O)CCCN(Cc2ccccc2)C1 ZINC000050974634 384654040 /nfs/dbraw/zinc/65/40/40/384654040.db2.gz UBXOGDCEHWDILC-AWEZNQCLSA-N 0 3 249.310 1.187 50 0 BDAAHN COc1cc(N)ccc1OCCN1CCCC1 ZINC000022012928 384724475 /nfs/dbraw/zinc/72/44/75/384724475.db2.gz VBPMITJBSXBGOI-UHFFFAOYSA-N 0 3 236.315 1.752 50 0 BDAAHN CC(C)[C@@H]1C(=O)NCCN1CC1CCC1 ZINC000084456522 384716540 /nfs/dbraw/zinc/71/65/40/384716540.db2.gz LLGSZBAWGGTUJZ-LLVKDONJSA-N 0 3 210.321 1.243 50 0 BDAAHN Cc1ccc(C[C@H]2CCCN2C(=O)CN)cc1 ZINC000083888436 384757771 /nfs/dbraw/zinc/75/77/71/384757771.db2.gz UYBCXUAJHAINKI-CYBMUJFWSA-N 0 3 232.327 1.487 50 0 BDAAHN CCc1ccc(CN(CC)C[C@@H](O)CO)cc1 ZINC000055227972 384877703 /nfs/dbraw/zinc/87/77/03/384877703.db2.gz YYAHQCOFBZONLV-CQSZACIVSA-N 0 3 237.343 1.424 50 0 BDAAHN c1cc2c(c(N3CCNCC3)c1)CCC2 ZINC000085221622 385057102 /nfs/dbraw/zinc/05/71/02/385057102.db2.gz GJOBEWYDAQTKDU-UHFFFAOYSA-N 0 3 202.301 1.585 50 0 BDAAHN COC[C@H]1CCCN(Cc2ccccn2)C1 ZINC000062161088 385076096 /nfs/dbraw/zinc/07/60/96/385076096.db2.gz WUGXJICEYRNAIA-LBPRGKRZSA-N 0 3 220.316 1.940 50 0 BDAAHN C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)CN ZINC000269061107 385186179 /nfs/dbraw/zinc/18/61/79/385186179.db2.gz KHRRBQVDIKCTEE-AAEUAGOBSA-N 0 3 232.327 1.425 50 0 BDAAHN C[C@H](N)C(=O)N1CC[C@H](Cc2ccccc2)[C@H]1C ZINC000269067057 385207509 /nfs/dbraw/zinc/20/75/09/385207509.db2.gz OTYMYAQDQPEUAZ-OUCADQQQSA-N 0 3 246.354 1.813 50 0 BDAAHN NCc1cc(Br)cnc1Cl ZINC000063772263 385233714 /nfs/dbraw/zinc/23/37/14/385233714.db2.gz ARXDICGBQGSYGZ-UHFFFAOYSA-N 0 3 221.485 1.956 50 0 BDAAHN CN(C)CCNC(=O)C1=Cc2ccccc2OC1 ZINC000021941849 385325580 /nfs/dbraw/zinc/32/55/80/385325580.db2.gz UOCPTRQUUKYSQO-UHFFFAOYSA-N 0 3 246.310 1.140 50 0 BDAAHN c1cc(CN[C@@H]2[C@@H]3CCO[C@@H]3C23CCCC3)n[nH]1 ZINC000168990648 385398323 /nfs/dbraw/zinc/39/83/23/385398323.db2.gz BBYZZQVNIDVMHI-XQQFMLRXSA-N 0 3 247.342 1.847 50 0 BDAAHN CCSCC[C@@H](C)N(C)C(=O)[C@H](C)N ZINC000121643130 385860427 /nfs/dbraw/zinc/86/04/27/385860427.db2.gz MCLMRJIDUQYFBT-BDAKNGLRSA-N 0 3 218.366 1.324 50 0 BDAAHN CCN(CC)CCNNC1CCCCC1 ZINC000071773102 385875413 /nfs/dbraw/zinc/87/54/13/385875413.db2.gz LYJRMOPJOXVSOB-UHFFFAOYSA-N 0 3 213.369 1.755 50 0 BDAAHN FC(F)(F)c1ccc2c(n1)CCNC2 ZINC000090557527 386315807 /nfs/dbraw/zinc/31/58/07/386315807.db2.gz XTHCVKRDECVOHA-UHFFFAOYSA-N 0 3 202.179 1.746 50 0 BDAAHN FC(F)(F)c1ccc2c(n1)CNCC2 ZINC000090557528 386316166 /nfs/dbraw/zinc/31/61/66/386316166.db2.gz KXEOITUVISETBJ-UHFFFAOYSA-N 0 3 202.179 1.746 50 0 BDAAHN CC(C)[N@H+](C)CCNC(=O)c1ccccc1[O-] ZINC000054134689 386554723 /nfs/dbraw/zinc/55/47/23/386554723.db2.gz 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/nfs/dbraw/zinc/11/41/36/384114136.db2.gz FDFLOMHRKLYFOT-IUCAKERBSA-N 0 3 212.293 1.358 50 0 BDAAHN C[C@@]1(F)CCCN(C[C@H]2CCOC2)C1 ZINC000336268727 384195138 /nfs/dbraw/zinc/19/51/38/384195138.db2.gz HTKAGWQFCIBTJY-GHMZBOCLSA-N 0 3 201.285 1.847 50 0 BDAAHN C[C@@H]1[C@H](C)NCCN1C(=O)OC(C)(C)C ZINC000012357174 384314835 /nfs/dbraw/zinc/31/48/35/384314835.db2.gz RMTXPZPWCLGBFD-DTWKUNHWSA-N 0 3 214.309 1.604 50 0 BDAAHN O=S(=O)(C[C@@H]1CCCCN1)c1ccccc1 ZINC000095908567 384408539 /nfs/dbraw/zinc/40/85/39/384408539.db2.gz NTPRADMDCMTGRQ-NSHDSACASA-N 0 3 239.340 1.602 50 0 BDAAHN CCC[C@H](C)C(=O)NC[C@@H](C)N(C)C ZINC000046275255 384424625 /nfs/dbraw/zinc/42/46/25/384424625.db2.gz PGJSSCNFPGWKFG-VHSXEESVSA-N 0 3 200.326 1.489 50 0 BDAAHN CC(C)(C)OC(=O)N1CC[C@H](F)[C@@H](N)C1 ZINC000095616553 384382472 /nfs/dbraw/zinc/38/24/72/384382472.db2.gz CVHJEFDRBTZVEL-YUMQZZPRSA-N 0 3 218.272 1.293 50 0 BDAAHN CN1CCC(C(=O)c2cccnc2)CC1 ZINC000095644785 384387559 /nfs/dbraw/zinc/38/75/59/384387559.db2.gz 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BDAAHN COc1ccc(NC(=O)C(C)(C)N)cc1 ZINC000019672593 384531319 /nfs/dbraw/zinc/53/13/19/384531319.db2.gz NUAQIFXXXNKLQR-UHFFFAOYSA-N 0 3 208.261 1.371 50 0 BDAAHN N[C@@H]1CCCc2nc(-c3cccnc3)ncc21 ZINC000050094077 384590775 /nfs/dbraw/zinc/59/07/75/384590775.db2.gz CWUPPLXXGRJCBZ-LLVKDONJSA-N 0 3 226.283 1.875 50 0 BDAAHN c1ccn2c(c1)nnc2CNC1CCCC1 ZINC000020185275 384589093 /nfs/dbraw/zinc/58/90/93/384589093.db2.gz AUEYIMOVHPKMHJ-UHFFFAOYSA-N 0 3 216.288 1.762 50 0 BDAAHN COC(=O)C(C)(C)CNCc1occc1C ZINC000097081567 384669026 /nfs/dbraw/zinc/66/90/26/384669026.db2.gz WHEZWSXNPBRIES-UHFFFAOYSA-N 0 3 225.288 1.877 50 0 BDAAHN O[C@H]1CN2CC[C@H]1[C@@H](c1ccccc1)C2 ZINC000239184830 384653877 /nfs/dbraw/zinc/65/38/77/384653877.db2.gz RBDNCVMVYPEQHO-XQQFMLRXSA-N 0 3 203.285 1.467 50 0 BDAAHN C[C@@H](O)CNCC1=Cc2ccccc2OC1 ZINC000125201909 384700161 /nfs/dbraw/zinc/70/01/61/384700161.db2.gz LYWPYBQCCQBRDD-SNVBAGLBSA-N 0 3 219.284 1.433 50 0 BDAAHN CCO[C@H]1C[C@H](NCC(=O)NC(C)C)C1(C)C ZINC000085381287 384770068 /nfs/dbraw/zinc/77/00/68/384770068.db2.gz BIRWEGLMFVJYDE-QWRGUYRKSA-N 0 3 242.363 1.304 50 0 BDAAHN CC[C@H]1CN(CC=C(C)C)CCN1C[C@@H](C)O ZINC000072279719 384976546 /nfs/dbraw/zinc/97/65/46/384976546.db2.gz JCBPPCUWIIQAGL-KGLIPLIRSA-N 0 3 240.391 1.730 50 0 BDAAHN COC[C@@H]1CCCN(Cc2ccccn2)C1 ZINC000062161087 385077155 /nfs/dbraw/zinc/07/71/55/385077155.db2.gz WUGXJICEYRNAIA-GFCCVEGCSA-N 0 3 220.316 1.940 50 0 BDAAHN CN(C)CCNC(=O)c1c[nH]c2ccccc12 ZINC000000309293 385279092 /nfs/dbraw/zinc/27/90/92/385279092.db2.gz LJTWZMMVQFDGPD-UHFFFAOYSA-N 0 3 231.299 1.459 50 0 biogenic BDAAHN CCN(CCN(C)C)C(=O)c1cccn1C1CC1 ZINC000215774023 385850350 /nfs/dbraw/zinc/85/03/50/385850350.db2.gz NYYUSFJULQRPRB-UHFFFAOYSA-N 0 3 249.358 1.847 50 0 BDAAHN CC[C@@H](C(=O)N1CCC(CC)CC1)N(C)C ZINC000338269799 385935327 /nfs/dbraw/zinc/93/53/27/385935327.db2.gz ABSMVURWMDIBTB-LBPRGKRZSA-N 0 3 226.364 1.975 50 0 BDAAHN N[C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F ZINC000521398755 386418166 /nfs/dbraw/zinc/41/81/66/386418166.db2.gz AAMBEWXHCMJKOP-VXNVDRBHSA-N 0 3 217.190 1.880 50 0 BDAAHN CC[C@@H](N)C(=O)Nc1cc(C)ccc1O ZINC000087049728 386436616 /nfs/dbraw/zinc/43/66/16/386436616.db2.gz SPQFRWGSHAZOIH-MRVPVSSYSA-N 0 3 208.261 1.376 50 0 BDAAHN C[C@]1(CO)C[C@@H](O)CN1Cc1cccc(F)c1 ZINC000585116015 386671648 /nfs/dbraw/zinc/67/16/48/386671648.db2.gz DIZNUWKWPMEXSK-CHWSQXEVSA-N 0 3 239.290 1.143 50 0 BDAAHN C[C@@]1(CO)C[C@H](O)CN1Cc1cccc(F)c1 ZINC000585116018 386673501 /nfs/dbraw/zinc/67/35/01/386673501.db2.gz DIZNUWKWPMEXSK-STQMWFEESA-N 0 3 239.290 1.143 50 0 BDAAHN CCn1cncc1CN(C)CCN1CCCC1 ZINC000418066000 387080752 /nfs/dbraw/zinc/08/07/52/387080752.db2.gz KXAPTOQAYZGLDR-UHFFFAOYSA-N 0 3 236.363 1.431 50 0 BDAAHN c1cncc(-c2nc3c([nH]2)CNCC3)c1 ZINC000076637970 387147748 /nfs/dbraw/zinc/14/77/48/387147748.db2.gz NHTAJAHRZBOVOK-UHFFFAOYSA-N 0 3 200.245 1.117 50 0 BDAAHN COC(=O)CCCN1CCSC[C@H]1C ZINC000069761158 387275904 /nfs/dbraw/zinc/27/59/04/387275904.db2.gz 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3 242.363 1.386 50 0 BDAAHN C[C@@H](NC(CO)CO)c1ccc2c(c1)CCCC2 ZINC000065454268 387945279 /nfs/dbraw/zinc/94/52/79/387945279.db2.gz UHHMFEHNOVKPEX-LLVKDONJSA-N 0 3 249.354 1.569 50 0 BDAAHN Cc1n[nH]cc1CNC[C@@H](O)c1ccccc1 ZINC000036901748 388006808 /nfs/dbraw/zinc/00/68/08/388006808.db2.gz KVCSYGCEYTWUNU-CYBMUJFWSA-N 0 3 231.299 1.541 50 0 BDAAHN Cc1n[nH]cc1CN[C@H](C)[C@H]1CCCO1 ZINC000036901701 388007142 /nfs/dbraw/zinc/00/71/42/388007142.db2.gz PLJXSSQMGLEBJH-MWLCHTKSSA-N 0 3 209.293 1.375 50 0 BDAAHN COC[C@@H](C)NC[C@H](O)c1ccccc1 ZINC000002655091 388347081 /nfs/dbraw/zinc/34/70/81/388347081.db2.gz NWHJPIYBLRPBGE-PWSUYJOCSA-N 0 3 209.289 1.345 50 0 BDAAHN COC(=O)C[C@H]1CSCCN1CC=C(C)C ZINC000089914121 388372639 /nfs/dbraw/zinc/37/26/39/388372639.db2.gz AMYRDBHCSHSKHK-NSHDSACASA-N 0 3 243.372 1.933 50 0 BDAAHN CN(CCNC(=O)N1CCC1(C)C)C1CC1 ZINC000089919473 388373916 /nfs/dbraw/zinc/37/39/16/388373916.db2.gz DJMBUWTXBPFGDH-UHFFFAOYSA-N 0 3 225.336 1.275 50 0 BDAAHN CCCCN(CCOC)c1cc(C)nc(N)n1 ZINC000068704201 388410663 /nfs/dbraw/zinc/41/06/63/388410663.db2.gz NBHKYAQWQONFJR-UHFFFAOYSA-N 0 3 238.335 1.620 50 0 BDAAHN CC[C@@H](O)CN[C@@H](CC)c1c(C)nn(C)c1C ZINC000195561161 388483524 /nfs/dbraw/zinc/48/35/24/388483524.db2.gz CXEJJYGMPCNZAE-NEPJUHHUSA-N 0 3 239.363 1.849 50 0 BDAAHN Cc1ccc2c(=O)c3c([nH]c2c1C)CCNC3 ZINC000070451507 388682653 /nfs/dbraw/zinc/68/26/53/388682653.db2.gz LLZCTKBQMCOEKR-UHFFFAOYSA-N 0 3 228.295 1.791 50 0 BDAAHN C[C@@]1(CO)CCN(CCO[C@H]2CCCCO2)C1 ZINC000252550405 388645870 /nfs/dbraw/zinc/64/58/70/388645870.db2.gz SOCSEMDYGKVARP-QWHCGFSZSA-N 0 3 243.347 1.234 50 0 BDAAHN COC(=O)C1CC(NCc2ccccc2)C1 ZINC000307563965 388656010 /nfs/dbraw/zinc/65/60/10/388656010.db2.gz PTFQYFGPJZWWOX-UHFFFAOYSA-N 0 3 219.284 1.728 50 0 BDAAHN CN(C)CCCNC(=N)C(Cl)(Cl)Cl ZINC000002451454 388726387 /nfs/dbraw/zinc/72/63/87/388726387.db2.gz SQDRXGGZJCQXPW-UHFFFAOYSA-N 0 3 246.569 1.875 50 0 BDAAHN C[C@@H](N)C(=O)Nc1cc(C(F)(F)F)ccc1O ZINC000095967070 388796086 /nfs/dbraw/zinc/79/60/86/388796086.db2.gz UZHKFFZDXDGOSY-RXMQYKEDSA-N 0 3 248.204 1.697 50 0 BDAAHN COC[C@@](C)(CCO)NCc1cccc(F)c1 ZINC000095408445 388767354 /nfs/dbraw/zinc/76/73/54/388767354.db2.gz DQZZXRGIYLIHQU-CYBMUJFWSA-N 0 3 241.306 1.703 50 0 BDAAHN CC1(C)CN(Cc2cccs2)C[C@@H]1O ZINC000279739203 388774197 /nfs/dbraw/zinc/77/41/97/388774197.db2.gz KJOZWSRKXPBVAA-JTQLQIEISA-N 0 3 211.330 1.951 50 0 BDAAHN CNCC(=O)N1C[C@@H](C)Oc2cc(F)ccc21 ZINC000084788361 132311429 /nfs/dbraw/zinc/31/14/29/132311429.db2.gz YYQIUAHUYZUHKB-MRVPVSSYSA-N 0 3 238.262 1.159 50 0 BDAAHN C[C@@H]1CC[C@@H](N2CCN(c3ncccn3)CC2)C1 ZINC000000213776 132313196 /nfs/dbraw/zinc/31/31/96/132313196.db2.gz GFQJDDJRQNGHJG-CHWSQXEVSA-N 0 3 246.358 1.787 50 0 BDAAHN C[C@@H](N)c1cc(F)ccc1N1CCOCC1 ZINC000019871971 132328225 /nfs/dbraw/zinc/32/82/25/132328225.db2.gz VJANOVQGPHPKAQ-SECBINFHSA-N 0 3 224.279 1.682 50 0 BDAAHN NCc1ccccc1N1CCC(O)CC1 ZINC000020075574 132329374 /nfs/dbraw/zinc/32/93/74/132329374.db2.gz NLBUCGMFIGDKOY-UHFFFAOYSA-N 0 3 206.289 1.106 50 0 BDAAHN C[C@@H](N)C(=O)Nc1ccc(N2CCCCC2)nc1 ZINC000037020046 132343336 /nfs/dbraw/zinc/34/33/36/132343336.db2.gz LRPNQZDOUTXNKI-SNVBAGLBSA-N 0 3 248.330 1.358 50 0 BDAAHN CCOc1ccnc(N2CCN3CCC[C@@H]3C2)n1 ZINC000065455042 132390271 /nfs/dbraw/zinc/39/02/71/132390271.db2.gz HEBXHZQFFLYVOJ-LLVKDONJSA-N 0 3 248.330 1.160 50 0 BDAAHN COc1cccc(CNCCN(C)C)c1 ZINC000019831432 133452522 /nfs/dbraw/zinc/45/25/22/133452522.db2.gz XMQLSZFTTPDIRP-UHFFFAOYSA-N 0 3 208.305 1.346 50 0 BDAAHN Nc1ccc(N2CCN3CCC[C@H]3C2)c(F)c1 ZINC000238850506 135078532 /nfs/dbraw/zinc/07/85/32/135078532.db2.gz BYFUTAMCAMZSLX-NSHDSACASA-N 0 3 235.306 1.692 50 0 BDAAHN CS[C@@H](C)C(=O)NCC(C)(C)N1CCCC1 ZINC000670473470 487535962 /nfs/dbraw/zinc/53/59/62/487535962.db2.gz CFUFOAIYDAELKY-JTQLQIEISA-N 0 3 244.404 1.729 50 0 BDAAHN Brc1ccc2c(c1)OCCNC2 ZINC000085221937 166099072 /nfs/dbraw/zinc/09/90/72/166099072.db2.gz MPNXHSHDIGSPKY-UHFFFAOYSA-N 0 3 228.089 1.931 50 0 BDAAHN 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173224223 /nfs/dbraw/zinc/22/42/23/173224223.db2.gz NSQKWSMLMYWGIX-UHFFFAOYSA-N 0 3 247.342 1.082 50 0 BDAAHN CNC(=O)CCN[C@H](C)c1ccccc1 ZINC000008244225 173260171 /nfs/dbraw/zinc/26/01/71/173260171.db2.gz PBGCDCYQKSRETP-SNVBAGLBSA-N 0 3 206.289 1.473 50 0 BDAAHN CNC(=O)[C@H]1CCCN1Cc1ccccc1 ZINC000048963149 173307069 /nfs/dbraw/zinc/30/70/69/173307069.db2.gz JIOSNSGURRVEHH-GFCCVEGCSA-N 0 3 218.300 1.397 50 0 BDAAHN CNCC(=O)NCc1csc2c1CCCC2 ZINC000071748066 173330261 /nfs/dbraw/zinc/33/02/61/173330261.db2.gz RLKOAPJTWSBELJ-UHFFFAOYSA-N 0 3 238.356 1.463 50 0 BDAAHN CNCc1cc2cccc3c2n(c1=O)CCC3 ZINC000008879261 173388009 /nfs/dbraw/zinc/38/80/09/173388009.db2.gz HOXBKJLVDHSBOU-UHFFFAOYSA-N 0 3 228.295 1.667 50 0 biogenic BDAAHN CNCc1ccc(OC)c(OC)c1OC ZINC000003886959 173389086 /nfs/dbraw/zinc/38/90/86/173389086.db2.gz UKXJEMBFGQCTOB-UHFFFAOYSA-N 0 3 211.261 1.432 50 0 BDAAHN COCCCN1CCC(NC(=O)C2CC2)CC1 ZINC000047859170 174229231 /nfs/dbraw/zinc/22/92/31/174229231.db2.gz 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XVJYYKITWGGLEN-LLVKDONJSA-N 0 3 239.388 1.974 50 0 BDAAHN Cc1nn(C)cc1CN[C@@H]1CCc2c[nH]nc2C1 ZINC000328775651 180374898 /nfs/dbraw/zinc/37/48/98/180374898.db2.gz KSWOZOKMFNPDQT-GFCCVEGCSA-N 0 3 245.330 1.099 50 0 BDAAHN Cc1nonc1NC(=O)CNC1CCCCC1 ZINC000000845964 180515275 /nfs/dbraw/zinc/51/52/75/180515275.db2.gz CDAPKZYLEQQIKU-UHFFFAOYSA-N 0 3 238.291 1.239 50 0 BDAAHN C[C@H](O)CN1CCC[C@H](C(F)(F)F)C1 ZINC000083890152 352051701 /nfs/dbraw/zinc/05/17/01/352051701.db2.gz NMJVNJAIEIAYDF-YUMQZZPRSA-N 0 3 211.227 1.642 50 0 BDAAHN CC1(C)CN(CCn2cncn2)C1(C)C ZINC000079496450 538110575 /nfs/dbraw/zinc/11/05/75/538110575.db2.gz WCSMCERGLKAJGE-UHFFFAOYSA-N 0 3 208.309 1.399 50 0 BDAAHN CN1CCCN(C(=O)C[C@H]2C=CCC2)CC1 ZINC000032747816 354543689 /nfs/dbraw/zinc/54/36/89/354543689.db2.gz UJDMUDHYUSHBCY-LBPRGKRZSA-N 0 3 222.332 1.507 50 0 BDAAHN NCc1ccc(OCC(F)F)cc1F ZINC000087542634 355366373 /nfs/dbraw/zinc/36/63/73/355366373.db2.gz PKXYBJDRDIMBSU-UHFFFAOYSA-N 0 3 205.179 1.928 50 0 BDAAHN NC(=O)NC[C@H]1CCCCN1Cc1ccccc1 ZINC000039947513 181259244 /nfs/dbraw/zinc/25/92/44/181259244.db2.gz YSRDPYAWPHYLON-CYBMUJFWSA-N 0 3 247.342 1.709 50 0 BDAAHN NC(=O)[C@@H]1CCCC[C@@H]1NCc1ccsc1 ZINC000134982150 181268310 /nfs/dbraw/zinc/26/83/10/181268310.db2.gz GIYMRBKWIYQNAF-MNOVXSKESA-N 0 3 238.356 1.882 50 0 BDAAHN NC(=O)[C@@H]1CCCC[C@H]1NCc1ccsc1 ZINC000134982130 181268286 /nfs/dbraw/zinc/26/82/86/181268286.db2.gz GIYMRBKWIYQNAF-GHMZBOCLSA-N 0 3 238.356 1.882 50 0 BDAAHN C[C@@H](Cn1cccn1)NCc1ccccn1 ZINC000035272195 356466782 /nfs/dbraw/zinc/46/67/82/356466782.db2.gz FWWRQWMQGDNGSN-NSHDSACASA-N 0 3 216.288 1.456 50 0 BDAAHN OC[C@H]1c2ccccc2CCN1[C@@H]1CCOC1 ZINC000095442095 538607100 /nfs/dbraw/zinc/60/71/00/538607100.db2.gz JXIGOEAJPYWIOG-OCCSQVGLSA-N 0 3 233.311 1.367 50 0 BDAAHN CCNC(=O)N(C)[C@@H](C)C1CCN(C)CC1 ZINC000095996646 360341268 /nfs/dbraw/zinc/34/12/68/360341268.db2.gz NLCZEVAHIVQFJY-JTQLQIEISA-N 0 3 227.352 1.378 50 0 BDAAHN CCC[C@H](N)C(=O)NCc1cccs1 ZINC000036873150 361573611 /nfs/dbraw/zinc/57/36/11/361573611.db2.gz MKDMVYVSATUOKA-VIFPVBQESA-N 0 3 212.318 1.492 50 0 BDAAHN NCC(=O)N1CCCC[C@@H]1c1ccc(F)cc1 ZINC000077504460 181347264 /nfs/dbraw/zinc/34/72/64/181347264.db2.gz GIBAWXRNPJLDQG-GFCCVEGCSA-N 0 3 236.290 1.838 50 0 BDAAHN CC[C@H](C)N1CCC(F)(F)[C@H](CO)C1 ZINC000334696053 365243661 /nfs/dbraw/zinc/24/36/61/365243661.db2.gz OYAXZSJBHQQUTB-IUCAKERBSA-N 0 3 207.264 1.734 50 0 BDAAHN O=c1[nH]c2ccccc2n1CCN1CCCCC1 ZINC000034214962 368374504 /nfs/dbraw/zinc/37/45/04/368374504.db2.gz WVQZPEQUXLYQMH-UHFFFAOYSA-N 0 3 245.326 1.816 50 0 BDAAHN CC(C)CN1CCN(c2ccccn2)CC1 ZINC000046228879 368439911 /nfs/dbraw/zinc/43/99/11/368439911.db2.gz AZBOCSLJWYSCSG-UHFFFAOYSA-N 0 3 219.332 1.860 50 0 BDAAHN Cc1cc(C(=O)NC(C)(C)CN(C)C)ns1 ZINC000457205984 203018495 /nfs/dbraw/zinc/01/84/95/203018495.db2.gz AJJPZVJMOHOGMW-UHFFFAOYSA-N 0 3 241.360 1.522 50 0 BDAAHN Cc1c[nH]c(CN(C)C[C@@H]2CCCN2C)n1 ZINC000584885820 369034512 /nfs/dbraw/zinc/03/45/12/369034512.db2.gz LOTZLNLAMJLXFM-NSHDSACASA-N 0 3 222.336 1.244 50 0 BDAAHN Cc1ccc(CN2CCN(C)CC2)cc1 ZINC000019359518 371134617 /nfs/dbraw/zinc/13/46/17/371134617.db2.gz GSDPDUAEOGGTQE-UHFFFAOYSA-N 0 3 204.317 1.742 50 0 BDAAHN O=C(/C=C\c1ccccc1F)N1CCCNCC1 ZINC000606442021 372103313 /nfs/dbraw/zinc/10/33/13/372103313.db2.gz ZWRDQMCWZKBABS-SREVYHEPSA-N 0 3 248.301 1.661 50 0 BDAAHN O=C(CNC1CC1)N1CCCC[C@H]1c1cn[nH]c1 ZINC000225505910 181974429 /nfs/dbraw/zinc/97/44/29/181974429.db2.gz SXLIPEXZABKXKF-LBPRGKRZSA-N 0 3 248.330 1.215 50 0 BDAAHN CC(C(=O)NC1CCCCCC1)S(C)(=O)=O ZINC000040105225 373107431 /nfs/dbraw/zinc/10/74/31/373107431.db2.gz ZVYAFNHMUFNNED-SECBINFHSA-N 0 3 247.360 1.259 50 0 BDAAHN O=C(NCc1ccoc1)C12CCCN1CCC2 ZINC000225704938 182266054 /nfs/dbraw/zinc/26/60/54/182266054.db2.gz NXVFAVNJSNLEAI-UHFFFAOYSA-N 0 3 234.299 1.524 50 0 BDAAHN OCCN(CCO)Cc1cccc2ccccc21 ZINC000001667263 183066283 /nfs/dbraw/zinc/06/62/83/183066283.db2.gz MZLNBZBQPYWWSH-UHFFFAOYSA-N 0 3 245.322 1.626 50 0 BDAAHN OCCN[C@H]1CSCCc2ccccc21 ZINC000095419458 183079745 /nfs/dbraw/zinc/07/97/45/183079745.db2.gz JCSAEKCMOQQYNG-LBPRGKRZSA-N 0 3 223.341 1.599 50 0 BDAAHN OC[C@@H]1CCCN(Cc2ccccn2)C1 ZINC000040434837 183118282 /nfs/dbraw/zinc/11/82/82/183118282.db2.gz IISDRBUMWAGCNB-LLVKDONJSA-N 0 3 206.289 1.286 50 0 BDAAHN OC[C@@H]1CCCN1CCOc1ccccc1 ZINC000041237711 183121363 /nfs/dbraw/zinc/12/13/63/183121363.db2.gz PGNJPRLGKRKCII-LBPRGKRZSA-N 0 3 221.300 1.522 50 0 BDAAHN O[C@@H](CN[C@H]1CCCSC1)c1ccco1 ZINC000163970316 183181194 /nfs/dbraw/zinc/18/11/94/183181194.db2.gz YLSIFOSJOWRYNU-UWVGGRQHSA-N 0 3 227.329 1.798 50 0 BDAAHN O[C@H](CN[C@@H]1CCCSC1)c1ccco1 ZINC000163970040 183225245 /nfs/dbraw/zinc/22/52/45/183225245.db2.gz YLSIFOSJOWRYNU-NXEZZACHSA-N 0 3 227.329 1.798 50 0 BDAAHN O[C@]1(C(F)(F)F)CCN(CC2CCC2)C1 ZINC000097012414 183251007 /nfs/dbraw/zinc/25/10/07/183251007.db2.gz FQCKHNRPKQYVQC-SECBINFHSA-N 0 3 223.238 1.786 50 0 BDAAHN c1cc(-c2noc([C@H]3CCCN3)n2)ccn1 ZINC000019089624 183333668 /nfs/dbraw/zinc/33/36/68/183333668.db2.gz VSJDOOYVZDYJOU-SECBINFHSA-N 0 3 216.244 1.556 50 0 BDAAHN CCCN1CCCN(c2cnccn2)CC1 ZINC000084755322 169193017 /nfs/dbraw/zinc/19/30/17/169193017.db2.gz FYEOEBIOKGNPEP-UHFFFAOYSA-N 0 3 220.320 1.399 50 0 BDAAHN c1cc2c(cc1CNC[C@@H]1CCCO1)OCCO2 ZINC000006747484 183367955 /nfs/dbraw/zinc/36/79/55/183367955.db2.gz BTSJQNIDOWQNNA-LBPRGKRZSA-N 0 3 249.310 1.726 50 0 BDAAHN CCCS(=O)(=O)N[C@@H]1CN(C(C)C)C[C@H]1C ZINC000246870534 169333452 /nfs/dbraw/zinc/33/34/52/169333452.db2.gz GDRFILGWWAACCH-GHMZBOCLSA-N 0 3 248.392 1.045 50 0 BDAAHN CCC[C@@H](N)C(=O)NCc1cccs1 ZINC000036873151 169390814 /nfs/dbraw/zinc/39/08/14/169390814.db2.gz MKDMVYVSATUOKA-SECBINFHSA-N 0 3 212.318 1.492 50 0 BDAAHN O=C1O[C@@]2(CCCNC2)c2ccccc21 ZINC000066347993 383859908 /nfs/dbraw/zinc/85/99/08/383859908.db2.gz TZVXKRQCQSKVAY-GFCCVEGCSA-N 0 3 203.241 1.436 50 0 BDAAHN CN(C)CCNC(=S)Nc1cccc(F)c1 ZINC000000472805 383869536 /nfs/dbraw/zinc/86/95/36/383869536.db2.gz SPBNDPCEIIPFIC-UHFFFAOYSA-N 0 3 241.335 1.674 50 0 BDAAHN Cc1cc(Br)cn2cc(CN)nc12 ZINC000036243544 383890777 /nfs/dbraw/zinc/89/07/77/383890777.db2.gz TWKLTPABXDUHCP-UHFFFAOYSA-N 0 3 240.104 1.864 50 0 BDAAHN C[C@H](O)CN1CCC[C@@H](C(F)(F)F)C1 ZINC000158505202 383996096 /nfs/dbraw/zinc/99/60/96/383996096.db2.gz NMJVNJAIEIAYDF-JGVFFNPUSA-N 0 3 211.227 1.642 50 0 BDAAHN C[C@@H](O)[C@@H]1CCCN(Cc2ccccn2)C1 ZINC000091689069 383937453 /nfs/dbraw/zinc/93/74/53/383937453.db2.gz FPRLPQVVPDEPBQ-VXGBXAGGSA-N 0 3 220.316 1.674 50 0 BDAAHN CCN(CCO)Cc1cc(F)ccc1N ZINC000037900031 384038660 /nfs/dbraw/zinc/03/86/60/384038660.db2.gz DWGCZKGCOVEZHD-UHFFFAOYSA-N 0 3 212.268 1.222 50 0 BDAAHN Cc1c(CN2CCC3(CC[C@@H]3O)CC2)cnn1C ZINC000257185537 384060967 /nfs/dbraw/zinc/06/09/67/384060967.db2.gz JOYPCVFEOPZSEE-ZDUSSCGKSA-N 0 3 249.358 1.465 50 0 BDAAHN CN(CC(F)F)C(=O)[C@@H](N)C(C)(C)C ZINC000158026050 384065236 /nfs/dbraw/zinc/06/52/36/384065236.db2.gz GHHUFSGGTKLNLA-SSDOTTSWSA-N 0 3 208.252 1.083 50 0 BDAAHN CN(CCN1CCCC1=O)[C@H]1C=CCCC1 ZINC000071903181 384138430 /nfs/dbraw/zinc/13/84/30/384138430.db2.gz HHCBBYVTPYYDCS-LBPRGKRZSA-N 0 3 222.332 1.649 50 0 BDAAHN CC[C@@H](NC(=O)CNC)c1nc(C)c(C)s1 ZINC000071681197 384173338 /nfs/dbraw/zinc/17/33/38/384173338.db2.gz JAVVFYQFMIMVSR-SECBINFHSA-N 0 3 241.360 1.547 50 0 BDAAHN C[C@H](NC[C@]1(O)CCOC1)c1ccccc1F ZINC000090849589 384162829 /nfs/dbraw/zinc/16/28/29/384162829.db2.gz LLKLBGRSHBVWNT-GXFFZTMASA-N 0 3 239.290 1.628 50 0 BDAAHN NCc1cn(-c2ccc(Cl)cc2)nn1 ZINC000012336351 384312036 /nfs/dbraw/zinc/31/20/36/384312036.db2.gz BYTINHZLLQJDHE-UHFFFAOYSA-N 0 3 208.652 1.379 50 0 BDAAHN CCC1(NC(=O)[C@]2(F)CCNC2)CCC1 ZINC000097019836 384284276 /nfs/dbraw/zinc/28/42/76/384284276.db2.gz UMLNSMMJBJNDRO-NSHDSACASA-N 0 3 214.284 1.137 50 0 BDAAHN FC(F)(F)c1ccc([C@H]2CNCCN2)cc1 ZINC000095079073 384356534 /nfs/dbraw/zinc/35/65/34/384356534.db2.gz NLNCQJXRJLNBOU-SNVBAGLBSA-N 0 3 230.233 1.939 50 0 BDAAHN NC[C@@H](c1ccccc1F)N1CCCC1 ZINC000095346836 384368696 /nfs/dbraw/zinc/36/86/96/384368696.db2.gz UBXMLEAKOYMGHI-LBPRGKRZSA-N 0 3 208.280 1.921 50 0 BDAAHN CC[C@H](CO)N1CCN(c2cccc(C)n2)CC1 ZINC000097096512 384334140 /nfs/dbraw/zinc/33/41/40/384334140.db2.gz XWTNTHCFTSJZBF-CYBMUJFWSA-N 0 3 249.358 1.283 50 0 BDAAHN C[C@@H](NCCOCC1CC1)c1cnn(C)c1 ZINC000097016858 384496892 /nfs/dbraw/zinc/49/68/92/384496892.db2.gz DUHQZMSBYBFFNT-SNVBAGLBSA-N 0 3 223.320 1.497 50 0 BDAAHN NCc1cc2cccc3c2n(c1=O)CCC3 ZINC000040165804 384511247 /nfs/dbraw/zinc/51/12/47/384511247.db2.gz OQEZGPXURARDCU-UHFFFAOYSA-N 0 3 214.268 1.406 50 0 BDAAHN N[C@@H]1CCN(c2ccc(Cl)c(F)c2)C1=O ZINC000049649042 384554743 /nfs/dbraw/zinc/55/47/43/384554743.db2.gz NUQCMSALWYGKNK-SECBINFHSA-N 0 3 228.654 1.543 50 0 BDAAHN c1csc(CN[C@H]2CCc3ncnn3C2)c1 ZINC000069521416 384586610 /nfs/dbraw/zinc/58/66/10/384586610.db2.gz MDBFFVIZHUBUEK-VIFPVBQESA-N 0 3 234.328 1.444 50 0 BDAAHN COC(=O)[C@@]1(O)CCCN(Cc2ccccc2)C1 ZINC000050974637 384655503 /nfs/dbraw/zinc/65/55/03/384655503.db2.gz UBXOGDCEHWDILC-CQSZACIVSA-N 0 3 249.310 1.187 50 0 BDAAHN CN(C)CCNC(=O)c1ccc(Cl)cc1N ZINC000021955629 384709759 /nfs/dbraw/zinc/70/97/59/384709759.db2.gz RIXOEKBMZHLIDO-UHFFFAOYSA-N 0 3 241.722 1.214 50 0 BDAAHN COC(=O)[C@]1(N)CCCN(Cc2ccccc2)C1 ZINC000022029289 384722649 /nfs/dbraw/zinc/72/26/49/384722649.db2.gz RVOVJXXETIQTGF-AWEZNQCLSA-N 0 3 248.326 1.153 50 0 biogenic BDAAHN CN(C)CCN(C)Cc1c(F)cccc1F ZINC000022455145 384763511 /nfs/dbraw/zinc/76/35/11/384763511.db2.gz FWMZRLOUBHUDKV-UHFFFAOYSA-N 0 3 228.286 1.958 50 0 BDAAHN Cc1nc(Cl)cc(N2C[C@@H](C)N[C@@H](C)C2)n1 ZINC000583650812 384856071 /nfs/dbraw/zinc/85/60/71/384856071.db2.gz BTFHMIFBYJDVGM-OCAPTIKFSA-N 0 3 240.738 1.625 50 0 BDAAHN CN(C)CCSc1ncn(-c2ccccc2)n1 ZINC000058044950 384978548 /nfs/dbraw/zinc/97/85/48/384978548.db2.gz RDYFFZKOPNOUKU-UHFFFAOYSA-N 0 3 248.355 1.921 50 0 BDAAHN C[C@@H](CN)n1nc(-c2cccs2)ccc1=O ZINC000058034463 384980490 /nfs/dbraw/zinc/98/04/90/384980490.db2.gz ZVLROAGERVSWQM-QMMMGPOBSA-N 0 3 235.312 1.492 50 0 BDAAHN CCCc1nc(C)c(CN[C@H](C)CO)s1 ZINC000065532750 385321695 /nfs/dbraw/zinc/32/16/95/385321695.db2.gz HLOOLNGUDSNXMK-MRVPVSSYSA-N 0 3 228.361 1.874 50 0 BDAAHN CC(=O)Nc1ccccc1CN(C)C[C@@H](C)O ZINC000130807073 385284560 /nfs/dbraw/zinc/28/45/60/385284560.db2.gz WPBWOAQPUBRWDO-SNVBAGLBSA-N 0 3 236.315 1.458 50 0 BDAAHN CC1(C)C[C@@H](NCc2ccc(C(N)=O)cc2)CO1 ZINC000396534145 385286363 /nfs/dbraw/zinc/28/63/63/385286363.db2.gz LTYVQCAKNGNYKC-GFCCVEGCSA-N 0 3 248.326 1.443 50 0 BDAAHN Fc1ccc(CN[C@H]2CCCOCC2)nc1 ZINC000309568396 385704434 /nfs/dbraw/zinc/70/44/34/385704434.db2.gz LTOQCLIHIQXQPV-NSHDSACASA-N 0 3 224.279 1.879 50 0 BDAAHN CCC[C@H](N)C(=O)N[C@H]1CCCC[C@H]1C ZINC000232013738 385829450 /nfs/dbraw/zinc/82/94/50/385829450.db2.gz GRXIWBAKFQTJIP-VWYCJHECSA-N 0 3 212.337 1.809 50 0 BDAAHN CCc1ccc(O)c(NC(=O)[C@@H](C)N)c1 ZINC000087050082 386436943 /nfs/dbraw/zinc/43/69/43/386436943.db2.gz MYGYHMGWYJAILV-SSDOTTSWSA-N 0 3 208.261 1.240 50 0 BDAAHN C[C@]1(CO)C[C@H](O)CN1Cc1cccc(F)c1 ZINC000585116017 386671720 /nfs/dbraw/zinc/67/17/20/386671720.db2.gz DIZNUWKWPMEXSK-QWHCGFSZSA-N 0 3 239.290 1.143 50 0 BDAAHN CC(C)(C)OC(=O)NC[C@H]1C[C@@H](F)CN1 ZINC000238172462 387034402 /nfs/dbraw/zinc/03/44/02/387034402.db2.gz BLEBGRGBFNZIIP-HTQZYQBOSA-N 0 3 218.272 1.211 50 0 BDAAHN Cc1cc(C)cc(CNCC[S@](C)=O)c1 ZINC000089585245 387382112 /nfs/dbraw/zinc/38/21/12/387382112.db2.gz YEOVXPAKIRPGFJ-OAHLLOKOSA-N 0 3 225.357 1.772 50 0 BDAAHN CN(C)CCNc1ncccc1Br ZINC000026898976 387348270 /nfs/dbraw/zinc/34/82/70/387348270.db2.gz VBBOTJMWCFIKMP-UHFFFAOYSA-N 0 3 244.136 1.818 50 0 BDAAHN Cc1cscc1C(=O)N1CCCNCC1 ZINC000086814967 387454524 /nfs/dbraw/zinc/45/45/24/387454524.db2.gz LCXOKNPVKYPVGG-UHFFFAOYSA-N 0 3 224.329 1.492 50 0 BDAAHN COC(=O)[C@H](F)CN(C)C[C@@H]1CC=CCC1 ZINC000252487890 387487234 /nfs/dbraw/zinc/48/72/34/387487234.db2.gz IDKRJUFWKAAYKA-GHMZBOCLSA-N 0 3 229.295 1.786 50 0 BDAAHN CC[C@H](CO)NCc1cccc2c1OCCO2 ZINC000036168205 387812663 /nfs/dbraw/zinc/81/26/63/387812663.db2.gz 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