smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([C@@H](C)NCc2c[nH]nc2C)c(C)o1 ZINC000038011293 178229506 /nfs/dbraw/zinc/22/95/06/178229506.db2.gz QNBCTMCWBLNIDD-SNVBAGLBSA-N 0 1 233.315 2.779 50 0 BFAAMN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC1C=CC(=O)O1 ZINC000016036018 259306664 /nfs/dbraw/zinc/30/66/64/259306664.db2.gz URWJVUPZIGIVFZ-NRWUCQMLSA-N 0 1 238.327 2.903 50 0 BFAAMN Cc1cc2n[nH]c(=S)n2c2ccccc12 ZINC000002455595 178299872 /nfs/dbraw/zinc/29/98/72/178299872.db2.gz VSUPYSJUZGXREB-UHFFFAOYSA-N 0 1 215.281 2.854 50 0 BFAAMN Cc1ccc(-c2csc(CN)n2)cc1 ZINC000003709639 178330843 /nfs/dbraw/zinc/33/08/43/178330843.db2.gz CBAMQMNOJBKYSN-UHFFFAOYSA-N 0 1 204.298 2.577 50 0 BFAAMN O=C1CCN(Cc2ccccc2)[C@H]2CCC[C@H]12 ZINC000004343194 342746896 /nfs/dbraw/zinc/74/68/96/342746896.db2.gz DNNHYPIBLFCZEZ-KBPBESRZSA-N 0 1 229.323 2.630 50 0 BFAAMN Cc1ccc2nc(C(F)(F)F)[nH]c2c1 ZINC000004529681 342748475 /nfs/dbraw/zinc/74/84/75/342748475.db2.gz OLLDPPSRICPSTA-UHFFFAOYSA-N 0 1 200.163 2.890 50 0 BFAAMN CC(C)c1ccc(NC(=O)CN2CCCC2)cc1 ZINC000010495280 342836845 /nfs/dbraw/zinc/83/68/45/342836845.db2.gz XWJFFGWRGSXACE-UHFFFAOYSA-N 0 1 246.354 2.844 50 0 BFAAMN Clc1ccc2c(Br)[nH]nc2c1 ZINC000014983400 342890192 /nfs/dbraw/zinc/89/01/92/342890192.db2.gz FFBNJOBVRVWUTM-UHFFFAOYSA-N 0 1 231.480 2.979 50 0 BFAAMN S=C1N=NC(c2c[nH]c3ccccc32)O1 ZINC000015952969 342903539 /nfs/dbraw/zinc/90/35/39/342903539.db2.gz UVHFDWVKCUDWIL-UHFFFAOYSA-N 0 1 217.253 2.507 50 0 BFAAMN S=C1NNC(=C2C=Nc3ccccc32)O1 ZINC000015952969 342903540 /nfs/dbraw/zinc/90/35/40/342903540.db2.gz UVHFDWVKCUDWIL-UHFFFAOYSA-N 0 1 217.253 2.507 50 0 BFAAMN CSc1nc(-c2ccc(Cl)cc2)n[nH]1 ZINC000018004728 342929888 /nfs/dbraw/zinc/92/98/88/342929888.db2.gz YXVAYMRODBYXIQ-UHFFFAOYSA-N 0 1 225.704 2.847 50 0 in-vivo BFAAMN Cc1cccc(-c2csc3c2[nH]cnc3=O)c1 ZINC000021658109 343017419 /nfs/dbraw/zinc/01/74/19/343017419.db2.gz LQSRBDVTAITIPB-UHFFFAOYSA-N 0 1 242.303 2.960 50 0 BFAAMN Clc1nc2nc[nH]c2c(-c2ccccc2)n1 ZINC000008382268 187249102 /nfs/dbraw/zinc/24/91/02/187249102.db2.gz YJQPCOGQQFUKPV-UHFFFAOYSA-N 0 1 230.658 2.673 50 0 BFAAMN Nc1ccc2nc(Cc3ccccc3F)[nH]c2c1 ZINC000019517661 187252805 /nfs/dbraw/zinc/25/28/05/187252805.db2.gz DCBDDOHZLAXHNC-UHFFFAOYSA-N 0 1 241.269 2.875 50 0 BFAAMN Fc1ccc(-c2n[nH]c(-c3cccnc3)n2)cc1 ZINC000040175824 343397986 /nfs/dbraw/zinc/39/79/86/343397986.db2.gz CZZRLOQTCRWYIP-UHFFFAOYSA-N 0 1 240.241 2.673 50 0 BFAAMN C[C@@H](C(=O)c1ccc(N)cc1)N1CCCCCC1 ZINC000000004272 343410112 /nfs/dbraw/zinc/41/01/12/343410112.db2.gz DAVCBSHRMJPJMY-LBPRGKRZSA-N 0 1 246.354 2.716 50 0 BFAAMN N[C@H](c1cccc(Cl)c1)c1ccccn1 ZINC000044568722 343507421 /nfs/dbraw/zinc/50/74/21/343507421.db2.gz AHGHYTLHTMRGLP-GFCCVEGCSA-N 0 1 218.687 2.783 50 0 BFAAMN Cc1ccccc1C(O)=CC(=O)C(C)C ZINC000112750683 537821716 /nfs/dbraw/zinc/82/17/16/537821716.db2.gz RPNOHKWNMGNIEU-UHFFFAOYSA-N 0 1 204.269 2.793 50 0 BFAAMN c1nc2c(ncnc2NCCC2=CCCCC2)[nH]1 ZINC000000213811 344641381 /nfs/dbraw/zinc/64/13/81/344641381.db2.gz OVGHJPRBXUWKNN-UHFFFAOYSA-N 0 1 243.314 2.655 50 0 BFAAMN Cc1cc2[nH]c(=S)n(C3CCCC3)c(=O)c2[nH]1 ZINC000221631328 187319912 /nfs/dbraw/zinc/31/99/12/187319912.db2.gz NNDMKMMHSBQJIG-UHFFFAOYSA-N 0 1 249.339 2.811 50 0 BFAAMN Cc1cccc(C)c1NC(=O)[C@@H](C)N1CCCC1 ZINC000000066314 179042667 /nfs/dbraw/zinc/04/26/67/179042667.db2.gz MGBIINXEYXQNSC-CYBMUJFWSA-N 0 1 246.354 2.726 50 0 BFAAMN Cc1cccc(NC(=O)CN2CCC[C@@H](C)C2)c1 ZINC000003564494 179127211 /nfs/dbraw/zinc/12/72/11/179127211.db2.gz OSFQKMPJRHUIDQ-CYBMUJFWSA-N 0 1 246.354 2.665 50 0 BFAAMN Cc1cccc(NC(=O)CN2CCCC[C@@H]2C)c1 ZINC000003538774 179128550 /nfs/dbraw/zinc/12/85/50/179128550.db2.gz PNRBPDBVGSBSBF-ZDUSSCGKSA-N 0 1 246.354 2.808 50 0 BFAAMN Cc1cccc(NCCCc2ccccn2)n1 ZINC000184577188 179143322 /nfs/dbraw/zinc/14/33/22/179143322.db2.gz OHRKDWZKCRZGGZ-UHFFFAOYSA-N 0 1 227.311 2.830 50 0 BFAAMN Cc1[nH]nc2c1C(=O)C[C@@H](c1cccc(C)c1)C2 ZINC000008743636 179190114 /nfs/dbraw/zinc/19/01/14/179190114.db2.gz GTGIEROGWVRKLT-LBPRGKRZSA-N 0 1 240.306 2.939 50 0 BFAAMN Cc1cccc([C@H]2CCCC[N@H+]2CC(=O)[O-])c1C ZINC000225453052 179203934 /nfs/dbraw/zinc/20/39/34/179203934.db2.gz RFRPXHAHSKOMFO-CQSZACIVSA-N 0 1 247.338 2.915 50 0 BFAAMN Cc1ccccc1Cn1c(N)nc2ccccc21 ZINC000000168202 179292712 /nfs/dbraw/zinc/29/27/12/179292712.db2.gz IYSAPXLMYUJKGK-UHFFFAOYSA-N 0 1 237.306 2.975 50 0 BFAAMN CC/C=C\CC[NH+]1CCN(CC(C)C)CC1 ZINC000342271125 350037345 /nfs/dbraw/zinc/03/73/45/350037345.db2.gz HIMVKZWIDJPFNF-WAYWQWQTSA-N 0 1 224.392 2.616 50 0 BFAAMN Cc1nc2c(ncnc2Nc2ccccc2C)[nH]1 ZINC000057279837 180066848 /nfs/dbraw/zinc/06/68/48/180066848.db2.gz PYWSTQUWEADRMH-UHFFFAOYSA-N 0 1 239.282 2.713 50 0 BFAAMN Cc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000000371901 180078450 /nfs/dbraw/zinc/07/84/50/180078450.db2.gz MXJRRPABGUWERH-UHFFFAOYSA-N 0 1 200.163 2.890 50 0 BFAAMN Cc1nc2ccc(OC(F)(F)F)cc2[nH]1 ZINC000027987176 180084528 /nfs/dbraw/zinc/08/45/28/180084528.db2.gz BSROJRWZJKELNS-UHFFFAOYSA-N 0 1 216.162 2.770 50 0 BFAAMN CCc1n[nH]c(=S)n1-c1cccc(F)c1 ZINC000006395606 363096270 /nfs/dbraw/zinc/09/62/70/363096270.db2.gz OGRNBDJDUXDQGR-UHFFFAOYSA-N 0 1 223.276 2.631 50 0 BFAAMN C1=CC[C@H](CNc2ccc3nn[nH]c3c2)CC1 ZINC000120471454 188042624 /nfs/dbraw/zinc/04/26/24/188042624.db2.gz RNLPQYLFWWIPAR-JTQLQIEISA-N 0 1 228.299 2.726 50 0 BFAAMN C1=CC[C@H](CNc2ccc3n[nH]nc3c2)CC1 ZINC000120471454 188042626 /nfs/dbraw/zinc/04/26/26/188042626.db2.gz RNLPQYLFWWIPAR-JTQLQIEISA-N 0 1 228.299 2.726 50 0 BFAAMN Cc1cc(CN(C)[C@H](C)CC(C)C)no1 ZINC000045769948 353174600 /nfs/dbraw/zinc/17/46/00/353174600.db2.gz PQNOORAAYDKZDO-SNVBAGLBSA-N 0 1 210.321 2.849 50 0 BFAAMN COc1ccc(C[N@H+]2CCC[C@@H](C)C2)cc1OC ZINC000004988908 188276661 /nfs/dbraw/zinc/27/66/61/188276661.db2.gz KRJUFUUNGOOPIN-GFCCVEGCSA-N 0 1 249.354 2.936 50 0 BFAAMN CCOC(=O)[C@@H]1C[C@H](c2ccccc2)CCC1=O ZINC000038665662 188290914 /nfs/dbraw/zinc/29/09/14/188290914.db2.gz JZNYKTFYDHOKCD-CHWSQXEVSA-N 0 1 246.306 2.703 50 0 BFAAMN CCSc1nc(-c2ccc(OC)cc2)n[nH]1 ZINC000006141888 356424062 /nfs/dbraw/zinc/42/40/62/356424062.db2.gz PAOYRSQBPUNNTM-UHFFFAOYSA-N 0 1 235.312 2.592 50 0 BFAAMN Cc1n[nH]cc1-c1nc2ccc(C)c(C)c2[nH]1 ZINC000090065896 538590098 /nfs/dbraw/zinc/59/00/98/538590098.db2.gz UWEZDBVYZXJSCG-UHFFFAOYSA-N 0 1 226.283 2.878 50 0 BFAAMN c1nc2c(n1C1CC1)CCN(CC1CCCC1)C2 ZINC000095373392 538606896 /nfs/dbraw/zinc/60/68/96/538606896.db2.gz GEDRFVCHMGNXQC-UHFFFAOYSA-N 0 1 245.370 2.766 50 0 BFAAMN CC[C@@H](C(=O)[O-])[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000096963678 538616487 /nfs/dbraw/zinc/61/64/87/538616487.db2.gz LEKMNFWFDOYZRS-UONOGXRCSA-N 0 1 247.338 2.619 50 0 BFAAMN CCN(CC)Cc1nnc(-c2ccccc2)o1 ZINC000006760326 360741053 /nfs/dbraw/zinc/74/10/53/360741053.db2.gz MCOFZTWKUXYABC-UHFFFAOYSA-N 0 1 231.299 2.578 50 0 BFAAMN NC1(c2noc(C(F)(F)F)n2)CCCCCC1 ZINC000036379473 181336859 /nfs/dbraw/zinc/33/68/59/181336859.db2.gz UVFUFIMSEOYBPC-UHFFFAOYSA-N 0 1 249.236 2.597 50 0 BFAAMN N[C@H](c1nc2ccccc2[nH]1)c1ccccc1 ZINC000053513235 181566728 /nfs/dbraw/zinc/56/67/28/181566728.db2.gz XNHQMCNLONGDFY-ZDUSSCGKSA-N 0 1 223.279 2.611 50 0 BFAAMN CCCn1c(=O)c2cc(C)ccc2[nH]c1=S ZINC000021658050 371469345 /nfs/dbraw/zinc/46/93/45/371469345.db2.gz VIGVWCXUBLPGJM-UHFFFAOYSA-N 0 1 234.324 2.778 50 0 BFAAMN Nc1nc2ccccc2n1Cc1ccccc1 ZINC000000132982 181794506 /nfs/dbraw/zinc/79/45/06/181794506.db2.gz LXIDSOCBAAMGJX-UHFFFAOYSA-N 0 1 223.279 2.667 50 0 BFAAMN O=C(c1cccc2c[nH]nc21)N1CCCCCC1 ZINC000039555725 372998206 /nfs/dbraw/zinc/99/82/06/372998206.db2.gz XTXKYEPAZUKTKG-UHFFFAOYSA-N 0 1 243.310 2.579 50 0 BFAAMN O=C(NC1CCCC1)c1ccc(O)c(Cl)c1 ZINC000019837242 182111244 /nfs/dbraw/zinc/11/12/44/182111244.db2.gz AVGNXISCNDHXKB-UHFFFAOYSA-N 0 1 239.702 2.718 50 0 BFAAMN CCc1[nH]nc(C)c1-c1cccc(OC)c1OC ZINC000426563578 206052982 /nfs/dbraw/zinc/05/29/82/206052982.db2.gz ZJJKOQNGYNLQEW-UHFFFAOYSA-N 0 1 246.310 2.965 50 0 BFAAMN O=C(Nc1ccc2nc[nH]c2c1)c1cccs1 ZINC000004625638 182366549 /nfs/dbraw/zinc/36/65/49/182366549.db2.gz LMJKYKFNFJYMDG-UHFFFAOYSA-N 0 1 243.291 2.877 50 0 BFAAMN Oc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000000309650 183278710 /nfs/dbraw/zinc/27/87/10/183278710.db2.gz KRFPGLOJAGPDAA-UHFFFAOYSA-N 0 1 210.236 2.936 50 0 BFAAMN Oc1cc(Br)c(F)cc1Cl ZINC000040448808 183257463 /nfs/dbraw/zinc/25/74/63/183257463.db2.gz NQQPSJDOZDIKTE-UHFFFAOYSA-N 0 1 225.444 2.947 50 0 BFAAMN O=c1nc(-c2cccs2)n(-c2ccccc2)[nH]1 ZINC000005731554 183307201 /nfs/dbraw/zinc/30/72/01/183307201.db2.gz GEYDKVPYYCKCKD-UHFFFAOYSA-N 0 1 243.291 2.701 50 0 BFAAMN Oc1ccccc1-c1cc(C(F)(F)F)n[nH]1 ZINC000013130399 183298628 /nfs/dbraw/zinc/29/86/28/183298628.db2.gz OTVRWKSAXMIQRR-UHFFFAOYSA-N 0 1 228.173 2.801 50 0 BFAAMN c1cc(CN2CCOCC23CCCC3)cs1 ZINC000093840761 183345342 /nfs/dbraw/zinc/34/53/42/183345342.db2.gz ZWRZFDOHGWRGCT-UHFFFAOYSA-N 0 1 237.368 2.893 50 0 BFAAMN c1nnc(-c2ccccc2OC2CCCC2)[nH]1 ZINC000095939546 183383142 /nfs/dbraw/zinc/38/31/42/183383142.db2.gz ICGYNCWUDMRXMG-UHFFFAOYSA-N 0 1 229.283 2.793 50 0 BFAAMN CCCOC(=O)c1ccc(O)c(Cl)c1 ZINC000035101686 169300599 /nfs/dbraw/zinc/30/05/99/169300599.db2.gz BSIHCYCJEOIHQZ-UHFFFAOYSA-N 0 1 214.648 2.612 50 0 BFAAMN O=C([O-])CCC[N@@H+]1CC=C(c2ccccc2)CC1 ZINC000000171123 383838197 /nfs/dbraw/zinc/83/81/97/383838197.db2.gz OGXJKONEOABCNW-UHFFFAOYSA-N 0 1 245.322 2.641 50 0 BFAAMN Cc1cnc(NC2CCCCC2)c(N)c1 ZINC000036226361 383885137 /nfs/dbraw/zinc/88/51/37/383885137.db2.gz JQKUQSVGLJCCFG-UHFFFAOYSA-N 0 1 205.305 2.717 50 0 BFAAMN C[C@H](NCc1ccccn1)c1ccccc1 ZINC000004244922 384049356 /nfs/dbraw/zinc/04/93/56/384049356.db2.gz XTKDSQFTLMREPE-LBPRGKRZSA-N 0 1 212.296 2.932 50 0 BFAAMN Fc1ccc2nc(-c3ccncc3)[nH]c2c1 ZINC000069835897 384066008 /nfs/dbraw/zinc/06/60/08/384066008.db2.gz JHZZRTBFHQVORO-UHFFFAOYSA-N 0 1 213.215 2.764 50 0 BFAAMN Cc1[nH]nc2c1C(=O)C[C@@H](c1ccc(C)cc1)C2 ZINC000009185672 384234650 /nfs/dbraw/zinc/23/46/50/384234650.db2.gz KIKNHUUQUMUDEP-LBPRGKRZSA-N 0 1 240.306 2.939 50 0 BFAAMN C[C@@H](NC(=O)c1n[nH]cc1Cl)c1ccccc1 ZINC000012649522 384328056 /nfs/dbraw/zinc/32/80/56/384328056.db2.gz ZGLSUEOBTSRJBL-MRVPVSSYSA-N 0 1 249.701 2.554 50 0 BFAAMN Cc1ccc([C@@H]2CCC[N@H+]2CCC(=O)[O-])cc1C ZINC000237784837 384384336 /nfs/dbraw/zinc/38/43/36/384384336.db2.gz NVIFSUVBTMEGCJ-AWEZNQCLSA-N 0 1 247.338 2.915 50 0 BFAAMN Cc1ccc2nc(-c3cccnc3N)[nH]c2c1 ZINC000082291844 384662734 /nfs/dbraw/zinc/66/27/34/384662734.db2.gz DYVAQJIBANCZAB-UHFFFAOYSA-N 0 1 224.267 2.516 50 0 BFAAMN O=C([O-])[C@@H]1CCn2c(c[nH+]c2C2CCCCC2)C1 ZINC000084079836 384836337 /nfs/dbraw/zinc/83/63/37/384836337.db2.gz JIBWGTQTPFSTFR-LLVKDONJSA-N 0 1 248.326 2.578 50 0 BFAAMN c1csc([C@@H]2NCCOc3ccccc32)c1 ZINC000057788909 384967730 /nfs/dbraw/zinc/96/77/30/384967730.db2.gz AHTOAEDPRPJHEA-CYBMUJFWSA-N 0 1 231.320 2.820 50 0 BFAAMN COc1ncccc1-c1ccc2[nH]cnc2c1 ZINC000065404908 385305881 /nfs/dbraw/zinc/30/58/81/385305881.db2.gz ITUFCVHDKCQEKW-UHFFFAOYSA-N 0 1 225.251 2.634 50 0 BFAAMN Cc1nc(-c2nc[nH]c2-c2ccccc2)c[nH]1 ZINC000065529944 385321164 /nfs/dbraw/zinc/32/11/64/385321164.db2.gz VCPCZPGUIXFJSY-UHFFFAOYSA-N 0 1 224.267 2.775 50 0 BFAAMN CCN(CC)Cc1cc(-c2ccco2)on1 ZINC000052867976 386203708 /nfs/dbraw/zinc/20/37/08/386203708.db2.gz SZTSAUJRWMEUCS-UHFFFAOYSA-N 0 1 220.272 2.776 50 0 BFAAMN CCc1ccc(NC(=O)CN(CC)CC)cc1 ZINC000001935248 387503138 /nfs/dbraw/zinc/50/31/38/387503138.db2.gz VTWHYRRDLFWXRY-UHFFFAOYSA-N 0 1 234.343 2.529 50 0 BFAAMN COc1cc(F)ccc1-c1nnc(C(C)(C)C)[nH]1 ZINC000426548629 387581009 /nfs/dbraw/zinc/58/10/09/387581009.db2.gz WKEYRIVQDPTBMO-UHFFFAOYSA-N 0 1 249.289 2.917 50 0 BFAAMN C[C@@H](C(=O)[O-])[N@@H+](C)Cc1cccc2ccccc21 ZINC000054070411 388022740 /nfs/dbraw/zinc/02/27/40/388022740.db2.gz SLULYOAJIBQCNB-NSHDSACASA-N 0 1 243.306 2.745 50 0 BFAAMN CC[N@H+]1CCc2[nH]c3ccc(C)cc3c2C1 ZINC000082432347 388034933 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225.336 2.815 50 0 BFAAMN CN(Cc1ccco1)Cc1ccccc1 ZINC000000279023 383849965 /nfs/dbraw/zinc/84/99/65/383849965.db2.gz AIJGUWFOWTUVTJ-UHFFFAOYSA-N 0 1 201.269 2.912 50 0 BFAAMN CN(Cc1ccccc1)Cc1ccccn1 ZINC000000279155 384002305 /nfs/dbraw/zinc/00/23/05/384002305.db2.gz ONYBFPOHTJSCRQ-UHFFFAOYSA-N 0 1 212.296 2.714 50 0 BFAAMN CN[C@@]1(c2ccccc2C)CCCCC1=O ZINC000071782648 384002329 /nfs/dbraw/zinc/00/23/29/384002329.db2.gz DFZAIVLIQFZJJL-CQSZACIVSA-N 0 1 217.312 2.553 50 0 BFAAMN c1ccc2oc([C@H]3CCCCN3)nc2c1 ZINC000004205337 384045322 /nfs/dbraw/zinc/04/53/22/384045322.db2.gz CWSFHGFMFIJLDQ-SNVBAGLBSA-N 0 1 202.257 2.642 50 0 BFAAMN Cc1ccc([C@@H]2[C@H](C)CCC[N@H+]2CC(=O)[O-])cc1 ZINC000237399462 384167779 /nfs/dbraw/zinc/16/77/79/384167779.db2.gz VLSSEQJQTAEUKH-DOMZBBRYSA-N 0 1 247.338 2.853 50 0 BFAAMN Cc1ccc([C@@H]2[C@@H](C)CCC[N@H+]2CC(=O)[O-])cc1 ZINC000237574460 384293807 /nfs/dbraw/zinc/29/38/07/384293807.db2.gz VLSSEQJQTAEUKH-WFASDCNBSA-N 0 1 247.338 2.853 50 0 BFAAMN 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/nfs/dbraw/zinc/85/03/74/385850374.db2.gz DNNHYPIBLFCZEZ-ZIAGYGMSSA-N 0 1 229.323 2.630 50 0 BFAAMN CC[C@H](C)n1c(=O)c2[nH]c(C)cc2[nH]c1=S ZINC000101333013 386544353 /nfs/dbraw/zinc/54/43/53/386544353.db2.gz MFRGIFMYUMOZCO-ZETCQYMHSA-N 0 1 237.328 2.667 50 0 BFAAMN CC(C)CC(=O)Nc1ccc2nc[nH]c2c1 ZINC000074819833 387217938 /nfs/dbraw/zinc/21/79/38/387217938.db2.gz QXMSXUSUMSPIJK-UHFFFAOYSA-N 0 1 217.272 2.548 50 0 BFAAMN Cc1ccc2[nH]c3c(c2c1)CN(C)CCC3 ZINC000075566888 387293361 /nfs/dbraw/zinc/29/33/61/387293361.db2.gz VYGKFRVQBRFNPW-UHFFFAOYSA-N 0 1 214.312 2.854 50 0 BFAAMN CCCc1noc(CN2CCC[C@@H]3CCC[C@@H]32)n1 ZINC000089960513 388377578 /nfs/dbraw/zinc/37/75/78/388377578.db2.gz ISQKEPXUBDYLPP-RYUDHWBXSA-N 0 1 249.358 2.787 50 0 BFAAMN Cc1ccc(O)c(CN(C)Cc2cccs2)n1 ZINC000095982288 388800535 /nfs/dbraw/zinc/80/05/35/388800535.db2.gz RBRYCTJVEFPCJK-UHFFFAOYSA-N 0 1 248.351 2.789 50 0 BFAAMN Cc1n[nH]cc1[C@@H](C)NCc1ccc(F)cc1 ZINC000095427006 388769302 /nfs/dbraw/zinc/76/93/02/388769302.db2.gz 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HKDYUXJVCFCIGG-UHFFFAOYSA-N 0 1 207.298 2.939 50 0 BFAAMN Cc1[nH+]c2ccc(C(=O)[O-])cc2c2c1C[C@H](C)O2 ZINC000019735262 180088616 /nfs/dbraw/zinc/08/86/16/180088616.db2.gz HZMWUIGUTIJYJZ-ZETCQYMHSA-N 0 1 243.262 2.565 50 0 biogenic BFAAMN Cc1nn(C)c(C)c1[C@@H](C)NCc1ccsc1 ZINC000063152573 180347557 /nfs/dbraw/zinc/34/75/57/180347557.db2.gz SHDYRCCXWHGVRI-SECBINFHSA-N 0 1 249.383 2.949 50 0 BFAAMN CC(C)CC(=O)C=C(O)c1ccccc1 ZINC000005424046 191122244 /nfs/dbraw/zinc/12/22/44/191122244.db2.gz XVTWRQCEQFDSBK-UHFFFAOYSA-N 0 1 204.269 2.875 50 0 BFAAMN CCCc1noc(CN(CCC)CC2CC2)n1 ZINC000045004035 352556418 /nfs/dbraw/zinc/55/64/18/352556418.db2.gz JAMYYSMIKGRWKJ-UHFFFAOYSA-N 0 1 237.347 2.644 50 0 BFAAMN CC(C)N1CCC[C@@H](c2nccnc2Cl)C1 ZINC000072343850 188306675 /nfs/dbraw/zinc/30/66/75/188306675.db2.gz ZWNWELPGKZGGCE-SNVBAGLBSA-N 0 1 239.750 2.718 50 0 BFAAMN O=c1oc2cc(O)ccc2cc1-c1ccccn1 ZINC000005741330 359660603 /nfs/dbraw/zinc/66/06/03/359660603.db2.gz UEPYLHAXHCZLCA-UHFFFAOYSA-N 0 1 239.230 2.561 50 0 BFAAMN NC1(C(=O)c2ccccc2Cl)CCCC1 ZINC000071531457 181331452 /nfs/dbraw/zinc/33/14/52/181331452.db2.gz FIJSBFDXDYLKMV-UHFFFAOYSA-N 0 1 223.703 2.794 50 0 BFAAMN OCC1CCN(Cc2cccc(Cl)c2)CC1 ZINC000046090684 183041525 /nfs/dbraw/zinc/04/15/25/183041525.db2.gz QRHUJQBRDLNGEC-UHFFFAOYSA-N 0 1 239.746 2.544 50 0 BFAAMN OCCCc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000004243182 183063978 /nfs/dbraw/zinc/06/39/78/183063978.db2.gz FDRMNTVCDKSRNL-UHFFFAOYSA-N 0 1 244.216 2.507 50 0 in-vitro BFAAMN O[C@H]1/C(=C/c2ccc(Cl)cc2)N2CCC1CC2 ZINC000008873624 183230074 /nfs/dbraw/zinc/23/00/74/183230074.db2.gz WRHOCFANFXIPAE-RNQWEJQRSA-N 0 1 249.741 2.767 50 0 BFAAMN c1ccc(CC[C@@H]2CN(C3CCC3)CCO2)cc1 ZINC000065385443 183394492 /nfs/dbraw/zinc/39/44/92/183394492.db2.gz YYJCOHNMIOFDFL-MRXNPFEDSA-N 0 1 245.366 2.873 50 0 BFAAMN CCCSc1nc(-c2ccccc2N)n[nH]1 ZINC000015524939 169341017 /nfs/dbraw/zinc/34/10/17/169341017.db2.gz KGJBVZYNFYIZIL-UHFFFAOYSA-N 0 1 234.328 2.556 50 0 BFAAMN CCCc1cc(C(=O)N2CCC[C@@H](C)CC2)n[nH]1 ZINC000058423861 169563836 /nfs/dbraw/zinc/56/38/36/169563836.db2.gz LURFZKSMTYOUTN-LLVKDONJSA-N 0 1 249.358 2.624 50 0 BFAAMN Cc1nccc(N[C@H]2COCC2(C)C)c1Cl ZINC000313071048 383827273 /nfs/dbraw/zinc/82/72/73/383827273.db2.gz VTWNTMUKBQWDRZ-JTQLQIEISA-N 0 1 240.734 2.880 50 0 BFAAMN Cc1n[nH]c2c1cccc2Br ZINC000036533422 383904166 /nfs/dbraw/zinc/90/41/66/383904166.db2.gz WCDHQZBKTKFKRJ-UHFFFAOYSA-N 0 1 211.062 2.634 50 0 BFAAMN CN[C@@H](c1cccc(F)c1)c1ccccn1 ZINC000037467472 383982139 /nfs/dbraw/zinc/98/21/39/383982139.db2.gz WGALOMWOZVCCEG-ZDUSSCGKSA-N 0 1 216.259 2.530 50 0 BFAAMN Fc1ccc(CN2CCCSCC2)cc1F ZINC000089982234 384019390 /nfs/dbraw/zinc/01/93/90/384019390.db2.gz PFNPRRFPDRVAJC-UHFFFAOYSA-N 0 1 243.322 2.904 50 0 BFAAMN Cc1nnc(SCc2ccc(F)cc2)[nH]1 ZINC000005730075 384127177 /nfs/dbraw/zinc/12/71/77/384127177.db2.gz LTDOWKQPBKOUAR-UHFFFAOYSA-N 0 1 223.276 2.545 50 0 BFAAMN Cc1n[nH]c(SCc2ccc(F)cc2)n1 ZINC000005730075 384127184 /nfs/dbraw/zinc/12/71/84/384127184.db2.gz LTDOWKQPBKOUAR-UHFFFAOYSA-N 0 1 223.276 2.545 50 0 BFAAMN FC(F)(F)c1cc(-c2nccs2)[nH]n1 ZINC000043463636 384276814 /nfs/dbraw/zinc/27/68/14/384276814.db2.gz KMBMBDWGHUKGSP-UHFFFAOYSA-N 0 1 219.191 2.552 50 0 BFAAMN Cc1cc2[nH]ncc2c(Br)c1 ZINC000014984701 384412687 /nfs/dbraw/zinc/41/26/87/384412687.db2.gz WVLOLHQWIPXVBQ-UHFFFAOYSA-N 0 1 211.062 2.634 50 0 BFAAMN Cc1ccc([C@@H]2CCC[N@H+]2CC(=O)[O-])cc1C ZINC000237784745 384382549 /nfs/dbraw/zinc/38/25/49/384382549.db2.gz PRFIKCHAIMYRMI-ZDUSSCGKSA-N 0 1 233.311 2.525 50 0 BFAAMN O=C([O-])CC[N@H+]1CCC[C@H]1CC1CCCCC1 ZINC000238160775 384468641 /nfs/dbraw/zinc/46/86/41/384468641.db2.gz TVHQFCXFEQREKM-ZDUSSCGKSA-N 0 1 239.359 2.896 50 0 BFAAMN c1ccc(CN2CCc3ccccc3C2)nc1 ZINC000000761405 384512034 /nfs/dbraw/zinc/51/20/34/384512034.db2.gz CPWAIYZWEIILMD-UHFFFAOYSA-N 0 1 224.307 2.640 50 0 BFAAMN Cc1nc([C@H](C)Oc2cccc(Cl)c2)n[nH]1 ZINC000051018468 384653554 /nfs/dbraw/zinc/65/35/54/384653554.db2.gz VXRAPTHJLFWSEL-ZETCQYMHSA-N 0 1 237.690 2.907 50 0 BFAAMN Clc1ccc([C@H]2NCCn3cccc32)cc1 ZINC000053993675 384815599 /nfs/dbraw/zinc/81/55/99/384815599.db2.gz ZTJBTXDWTBNNPZ-CYBMUJFWSA-N 0 1 232.714 2.834 50 0 BFAAMN O=C1[C@H]2CCCC2=NN1c1cccc(Cl)c1 ZINC000103752519 384785975 /nfs/dbraw/zinc/78/59/75/384785975.db2.gz ZHJFENNMPNDNBM-JTQLQIEISA-N 0 1 234.686 2.843 50 0 BFAAMN O=c1c2c([nH]n1-c1cccc(Cl)c1)CCC2 ZINC000103752519 384785977 /nfs/dbraw/zinc/78/59/77/384785977.db2.gz ZHJFENNMPNDNBM-JTQLQIEISA-N 0 1 234.686 2.843 50 0 BFAAMN Cc1cccc2nc(-c3ccncc3)[nH]c21 ZINC000032668222 384999335 /nfs/dbraw/zinc/99/93/35/384999335.db2.gz VKEGMENAGTZULS-UHFFFAOYSA-N 0 1 209.252 2.933 50 0 BFAAMN CCc1c(O)n(-c2ccccc2)c(=S)[nH]c1=O ZINC000018227439 385035938 /nfs/dbraw/zinc/03/59/38/385035938.db2.gz BUIAADVWUHKTNX-UHFFFAOYSA-N 0 1 248.307 2.575 50 0 BFAAMN c1cncc(-c2nnc(C3CCCCC3)[nH]2)c1 ZINC000033435932 385235544 /nfs/dbraw/zinc/23/55/44/385235544.db2.gz CKSUQPRNBBIFGA-UHFFFAOYSA-N 0 1 228.299 2.914 50 0 BFAAMN Cc1noc(C)c1-c1cc(O)c(F)c(F)c1 ZINC000065532420 385323476 /nfs/dbraw/zinc/32/34/76/385323476.db2.gz FOMIAWQLHPCOCR-UHFFFAOYSA-N 0 1 225.194 2.942 50 0 BFAAMN Clc1cc2nc[nH]c2c(Br)c1 ZINC000170591036 385432238 /nfs/dbraw/zinc/43/22/38/385432238.db2.gz RHDGVHIUGAGINX-UHFFFAOYSA-N 0 1 231.480 2.979 50 0 BFAAMN C1=CC[C@@H](CNc2ccc3nn[nH]c3c2)CC1 ZINC000120471617 386660202 /nfs/dbraw/zinc/66/02/02/386660202.db2.gz RNLPQYLFWWIPAR-SNVBAGLBSA-N 0 1 228.299 2.726 50 0 BFAAMN C1=CC[C@@H](CNc2ccc3n[nH]nc3c2)CC1 ZINC000120471617 386660208 /nfs/dbraw/zinc/66/02/08/386660208.db2.gz RNLPQYLFWWIPAR-SNVBAGLBSA-N 0 1 228.299 2.726 50 0 BFAAMN COc1ccc(F)c(-c2nc(C(C)(C)C)n[nH]2)c1 ZINC000426606802 387582920 /nfs/dbraw/zinc/58/29/20/387582920.db2.gz UPLUPVVSOXJYIV-UHFFFAOYSA-N 0 1 249.289 2.917 50 0 BFAAMN COc1ccc(F)c(-c2n[nH]c(C(C)(C)C)n2)c1 ZINC000426606802 387582922 /nfs/dbraw/zinc/58/29/22/387582922.db2.gz UPLUPVVSOXJYIV-UHFFFAOYSA-N 0 1 249.289 2.917 50 0 BFAAMN c1ccc2oc(CN3CCCCC3)nc2c1 ZINC000008324411 388364945 /nfs/dbraw/zinc/36/49/45/388364945.db2.gz BTJDCHIEICPTRH-UHFFFAOYSA-N 0 1 216.284 2.814 50 0 BFAAMN Cc1n[nH]c(=S)n1-c1cccc2ncccc21 ZINC000009420664 388432942 /nfs/dbraw/zinc/43/29/42/388432942.db2.gz MLWGRTXWOPVOBM-UHFFFAOYSA-N 0 1 242.307 2.787 50 0 BFAAMN O=C(c1ccccc1)c1ccc(O)c(F)c1 ZINC000075870754 388575651 /nfs/dbraw/zinc/57/56/51/388575651.db2.gz VASXVYOEWZNYEF-UHFFFAOYSA-N 0 1 216.211 2.762 50 0 BFAAMN COC[C@@H](N[C@H](C)c1ncc(C)s1)C(C)C ZINC000125269693 388778849 /nfs/dbraw/zinc/77/88/49/388778849.db2.gz LYUGXSMQECLTEF-GHMZBOCLSA-N 0 1 242.388 2.773 50 0 BFAAMN COC[C@H](N[C@@H](C)c1ncc(C)s1)C(C)C ZINC000125269467 388779983 /nfs/dbraw/zinc/77/99/83/388779983.db2.gz LYUGXSMQECLTEF-QWRGUYRKSA-N 0 1 242.388 2.773 50 0 BFAAMN Cc1noc(C)c1CNc1nccn1CC(C)C ZINC000232683764 135667397 /nfs/dbraw/zinc/66/73/97/135667397.db2.gz YAESCYZNMZZSKT-UHFFFAOYSA-N 0 1 248.330 2.756 50 0 BFAAMN CC(C)OCCN(Cc1ccco1)C1CC1 ZINC000045004942 167229321 /nfs/dbraw/zinc/22/93/21/167229321.db2.gz XPUWKWGDWZDBQU-UHFFFAOYSA-N 0 1 223.316 2.669 50 0 BFAAMN CC1CCN(Cc2nc3ccccc3n2C)CC1 ZINC000004910960 168184533 /nfs/dbraw/zinc/18/45/33/168184533.db2.gz GDRSGLYDXYHEGX-UHFFFAOYSA-N 0 1 243.354 2.805 50 0 BFAAMN CCN[C@]1(c2cccc(OC)c2)CCCCC1=O ZINC000077302148 170170268 /nfs/dbraw/zinc/17/02/68/170170268.db2.gz LPKTWLVEGBNOOX-HNNXBMFYSA-N 0 1 247.338 2.643 50 0 in-vitro BFAAMN CCOC(=O)c1cc(CN)oc1-c1ccccc1 ZINC000004344086 170291294 /nfs/dbraw/zinc/29/12/94/170291294.db2.gz MPDZMTFUAZIEEK-UHFFFAOYSA-N 0 1 245.278 2.582 50 0 BFAAMN CCOP(=O)(OCC)[C@@H](N)c1ccccc1 ZINC000019798330 170469932 /nfs/dbraw/zinc/46/99/32/170469932.db2.gz KVEBNTWOYMYORY-LLVKDONJSA-N 0 1 243.243 2.910 50 0 BFAAMN CC[C@H](C)NCc1nc(-c2cccs2)no1 ZINC000016649529 171343654 /nfs/dbraw/zinc/34/36/54/171343654.db2.gz QUHTYNLEEAAWMP-QMMMGPOBSA-N 0 1 237.328 2.686 50 0 BFAAMN CCc1noc(CN2CCC[C@H]3CCCC[C@@H]32)n1 ZINC000040489628 172085277 /nfs/dbraw/zinc/08/52/77/172085277.db2.gz XOCYQZCCOAOUEI-NEPJUHHUSA-N 0 1 249.358 2.787 50 0 BFAAMN CCc1noc([C@H](C)N2C[C@H](C)C[C@@H](C)C2)n1 ZINC000218922208 172090607 /nfs/dbraw/zinc/09/06/07/172090607.db2.gz GSIOCPGGTNDGHV-MXWKQRLJSA-N 0 1 237.347 2.671 50 0 BFAAMN CCc1noc([C@H](C)N2CCC[C@@H](CC)C2)n1 ZINC000229282849 172091206 /nfs/dbraw/zinc/09/12/06/172091206.db2.gz XHUURGPLYNNUSQ-WDEREUQCSA-N 0 1 237.347 2.815 50 0 BFAAMN CCn1cc(CNCc2ccc(F)cc2)c(C)n1 ZINC000002536075 172172337 /nfs/dbraw/zinc/17/23/37/172172337.db2.gz DAAZCCCEDCNOII-UHFFFAOYSA-N 0 1 247.317 2.640 50 0 BFAAMN COc1ccc(C=O)cc1CN1CCCC[C@@H]1C ZINC000034925021 175085795 /nfs/dbraw/zinc/08/57/95/175085795.db2.gz JMECIOBNLQQWPB-LBPRGKRZSA-N 0 1 247.338 2.882 50 0 BFAAMN COc1ccc(CNCc2ccc(C)o2)cc1 ZINC000000793401 175108441 /nfs/dbraw/zinc/10/84/41/175108441.db2.gz AHRZZSIGHKSYCD-UHFFFAOYSA-N 0 1 231.295 2.886 50 0 BFAAMN C[C@@H](Sc1c[nH]nn1)c1ccccc1F ZINC000084660760 176010706 /nfs/dbraw/zinc/01/07/06/176010706.db2.gz FCSSFAVQWBJLGH-SSDOTTSWSA-N 0 1 223.276 2.797 50 0 BFAAMN C[C@@H](c1ccccn1)[N@@H+](C)CCc1ccncc1 ZINC000097051112 176026424 /nfs/dbraw/zinc/02/64/24/176026424.db2.gz WWUKJJDVJQLRCE-ZDUSSCGKSA-N 0 1 241.338 2.712 50 0 BFAAMN C[C@H](c1ccccc1Cl)N1CCC[C@@H](O)C1 ZINC000249522800 177041397 /nfs/dbraw/zinc/04/13/97/177041397.db2.gz OUTRRWUULVKNCQ-GHMZBOCLSA-N 0 1 239.746 2.858 50 0 BFAAMN C[C@H](c1ccccc1Cl)N1CCC[C@H](O)C1 ZINC000072268464 177041870 /nfs/dbraw/zinc/04/18/70/177041870.db2.gz OUTRRWUULVKNCQ-MNOVXSKESA-N 0 1 239.746 2.858 50 0 BFAAMN C[C@H](c1ccncc1)N(C)Cc1ccn(C)c1 ZINC000097113692 177050391 /nfs/dbraw/zinc/05/03/91/177050391.db2.gz SMTRZPYREUAUPP-GFCCVEGCSA-N 0 1 229.327 2.613 50 0 BFAAMN C[C@H]1CCCC[N@H+]1[C@@H](C(=O)[O-])c1ccccc1 ZINC000011800860 177079206 /nfs/dbraw/zinc/07/92/06/177079206.db2.gz PIIALDQBBNGPDU-WCQYABFASA-N 0 1 233.311 2.687 50 0 BFAAMN C[C@H]1CCCC[N@H+]1[C@H](C(=O)[O-])c1ccccc1 ZINC000002545024 177079262 /nfs/dbraw/zinc/07/92/62/177079262.db2.gz PIIALDQBBNGPDU-AAEUAGOBSA-N 0 1 233.311 2.687 50 0 BFAAMN C[C@H]1CN(CCCOc2ccccc2)C[C@H](C)O1 ZINC000020166840 177249354 /nfs/dbraw/zinc/24/93/54/177249354.db2.gz RLDOIAYHNMTTBF-KBPBESRZSA-N 0 1 249.354 2.565 50 0 BFAAMN C[C@H](c1nc(C2CC2)no1)N1C[C@H](C)C[C@H](C)C1 ZINC000195660983 177314987 /nfs/dbraw/zinc/31/49/87/177314987.db2.gz SRDITENRFDOUDC-OUAUKWLOSA-N 0 1 249.358 2.986 50 0 BFAAMN CCCc1cc(C(=O)N2CCC[C@H]2C(C)C)n[nH]1 ZINC000049122558 487942276 /nfs/dbraw/zinc/94/22/76/487942276.db2.gz YFVLNHDGQWGXJR-ZDUSSCGKSA-N 0 1 249.358 2.623 50 0 BFAAMN CC(C)(O)[C@@H]1CCN(Cc2ccc(Cl)o2)C1 ZINC000670450939 487504086 /nfs/dbraw/zinc/50/40/86/487504086.db2.gz SBCBCAKHENWQQV-SECBINFHSA-N 0 1 243.734 2.526 50 0 BFAAMN CC[C@@H](N)C(=O)c1c(C)cc(C)cc1C ZINC000000210843 642758151 /nfs/dbraw/zinc/75/81/51/642758151.db2.gz DGPHFSCIUAEVIN-LLVKDONJSA-N 0 1 205.301 2.532 50 0 BFAAMN Cc1c2ccccc2n2c1C[C@H](C)N(C)C2 ZINC000022016407 643087897 /nfs/dbraw/zinc/08/78/97/643087897.db2.gz JQEUCWFQSSDQFQ-JTQLQIEISA-N 0 1 214.312 2.784 50 0 BFAAMN CCOc1c(C)cc2[nH]c(C)nc2c1C ZINC000022135281 643472149 /nfs/dbraw/zinc/47/21/49/643472149.db2.gz XYZHJEGYCXKIAO-UHFFFAOYSA-N 0 1 204.273 2.887 50 0 BFAAMN Cc1c[nH]c(CN[C@@H](C)C2=CCCCC2)n1 ZINC000952981314 644449742 /nfs/dbraw/zinc/44/97/42/644449742.db2.gz SLDNTPOFCCWILF-NSHDSACASA-N 0 1 219.332 2.697 50 0 BFAAMN CCn1ccc(CN[C@@H](C)C2=CCCCC2)n1 ZINC000952977565 644449791 /nfs/dbraw/zinc/44/97/91/644449791.db2.gz XWUWKUCEGIHHTA-LBPRGKRZSA-N 0 1 233.359 2.882 50 0 BFAAMN Cc1ccc(-n2c(N)nc3ccccc32)cc1 ZINC000020586172 178345743 /nfs/dbraw/zinc/34/57/43/178345743.db2.gz WRXFQULKSDREIV-UHFFFAOYSA-N 0 1 223.279 2.916 50 0 BFAAMN Cc1ccc(-c2n[nH]c(-c3ccncc3)n2)cc1 ZINC000006701519 178331149 /nfs/dbraw/zinc/33/11/49/178331149.db2.gz LALZUKLCQLDZJW-UHFFFAOYSA-N 0 1 236.278 2.842 50 0 BFAAMN Cc1ccc(-c2nc(-c3ccncc3)n[nH]2)cc1 ZINC000006701519 178331151 /nfs/dbraw/zinc/33/11/51/178331151.db2.gz LALZUKLCQLDZJW-UHFFFAOYSA-N 0 1 236.278 2.842 50 0 BFAAMN Cc1ccc(C(O)=CC(=O)C(C)C)cc1 ZINC000104476938 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2.617 50 0 BFAAMN Oc1cccc(CN2CCc3ccccc3C2)c1 ZINC000000238601 183289390 /nfs/dbraw/zinc/28/93/90/183289390.db2.gz LWYYVXYAPUGZEZ-UHFFFAOYSA-N 0 1 239.318 2.951 50 0 BFAAMN CCCN(Cc1nc(C2CC2)no1)CC1CC1 ZINC000045004036 169181411 /nfs/dbraw/zinc/18/14/11/169181411.db2.gz BAXFDKLUEILBTP-UHFFFAOYSA-N 0 1 235.331 2.569 50 0 BFAAMN c1n[nH]nc1SCCCc1ccccc1 ZINC000097012073 183391161 /nfs/dbraw/zinc/39/11/61/183391161.db2.gz JWIVIRIZGFTXEM-UHFFFAOYSA-N 0 1 219.313 2.530 50 0 BFAAMN c1ccc([C@@H]2NCCOc3ccccc32)cc1 ZINC000011802734 183428232 /nfs/dbraw/zinc/42/82/32/183428232.db2.gz ASXUBMZTLQFDSA-HNNXBMFYSA-N 0 1 225.291 2.758 50 0 BFAAMN CC(C)CCSc1n[nH]c(=S)s1 ZINC000002511411 383969660 /nfs/dbraw/zinc/96/96/60/383969660.db2.gz YWQCNVNGCULYPK-UHFFFAOYSA-N 0 1 220.388 2.965 50 0 BFAAMN c1ccc2oc([C@@H]3CCCCN3)nc2c1 ZINC000004205334 384044493 /nfs/dbraw/zinc/04/44/93/384044493.db2.gz CWSFHGFMFIJLDQ-JTQLQIEISA-N 0 1 202.257 2.642 50 0 BFAAMN COC(=O)c1oc2ccc(Cl)cc2c1O ZINC000100973884 384127246 /nfs/dbraw/zinc/12/72/46/384127246.db2.gz CYXZIFNWSKXLSE-UHFFFAOYSA-N 0 1 226.615 2.578 50 0 BFAAMN O=C([O-])C[N@@H+](Cc1ccccc1)C1CCCCC1 ZINC000032102950 384197447 /nfs/dbraw/zinc/19/74/47/384197447.db2.gz QBFSDXADVRZKNO-UHFFFAOYSA-N 0 1 247.338 2.906 50 0 BFAAMN Cc1[nH]nc2c1C(=O)C[C@@H](c1cccs1)C2 ZINC000008740825 384216248 /nfs/dbraw/zinc/21/62/48/384216248.db2.gz JWLUFIXLPXZMMJ-QMMMGPOBSA-N 0 1 232.308 2.692 50 0 BFAAMN FC(F)(F)C1CCN(Cc2ccccn2)CC1 ZINC000075969429 384351095 /nfs/dbraw/zinc/35/10/95/384351095.db2.gz KSRAAHQDJCDFER-UHFFFAOYSA-N 0 1 244.260 2.856 50 0 BFAAMN C[C@@H](c1ccccn1)N(C)Cc1ccc(O)cc1 ZINC000097104730 384357312 /nfs/dbraw/zinc/35/73/12/384357312.db2.gz SRUYJBOJYFGVJP-LBPRGKRZSA-N 0 1 242.322 2.980 50 0 BFAAMN CC(C)CSc1n[nH]c(=S)s1 ZINC000015923753 384446487 /nfs/dbraw/zinc/44/64/87/384446487.db2.gz LZWJKDGGWUOHSF-UHFFFAOYSA-N 0 1 206.361 2.575 50 0 BFAAMN COC[C@@H](C)NCc1c(F)cccc1Cl ZINC000019905013 384556212 /nfs/dbraw/zinc/55/62/12/384556212.db2.gz 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ZINC000065381471 385302830 /nfs/dbraw/zinc/30/28/30/385302830.db2.gz RBEPSXGBXDQARA-UHFFFAOYSA-N 0 1 247.346 2.585 50 0 BFAAMN c1ccc2c(c1)CC[C@H]2Cc1nc(C2CC2)n[nH]1 ZINC000065409258 385306711 /nfs/dbraw/zinc/30/67/11/385306711.db2.gz FQDZGKZKFSHOIU-LBPRGKRZSA-N 0 1 239.322 2.955 50 0 BFAAMN c1ccc2c(c1)CC[C@H]2Cc1nnc(C2CC2)[nH]1 ZINC000065409258 385306714 /nfs/dbraw/zinc/30/67/14/385306714.db2.gz FQDZGKZKFSHOIU-LBPRGKRZSA-N 0 1 239.322 2.955 50 0 BFAAMN CCCCNC(=O)c1ccc(O)c(Cl)c1 ZINC000019838375 385330042 /nfs/dbraw/zinc/33/00/42/385330042.db2.gz BDHAGVMNUYVJKS-UHFFFAOYSA-N 0 1 227.691 2.576 50 0 BFAAMN Cc1ccc(C[C@@H](C)[N@@H+](C)CCCC(=O)[O-])cc1 ZINC000151134127 387476455 /nfs/dbraw/zinc/47/64/55/387476455.db2.gz OWUOJFAABYKZLO-CYBMUJFWSA-N 0 1 249.354 2.723 50 0 BFAAMN CC(C)n1nccc1-c1ccc(CN(C)C)cn1 ZINC000426387048 387562577 /nfs/dbraw/zinc/56/25/77/387562577.db2.gz HJEBUKOJKWDFTI-UHFFFAOYSA-N 0 1 244.342 2.588 50 0 BFAAMN CC(C)CC[N@H+]1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)[O-] ZINC000250596175 388177320 /nfs/dbraw/zinc/17/73/20/388177320.db2.gz NYJQTXUOIFWYGX-UPJWGTAASA-N 0 1 239.359 2.750 50 0 BFAAMN CCCc1noc(CN2CCC[C@H]3CCC[C@@H]32)n1 ZINC000089960512 388377487 /nfs/dbraw/zinc/37/74/87/388377487.db2.gz ISQKEPXUBDYLPP-NEPJUHHUSA-N 0 1 249.358 2.787 50 0 BFAAMN Cc1nnc(SCc2cnc(Cl)s2)[nH]1 ZINC000079016451 388742678 /nfs/dbraw/zinc/74/26/78/388742678.db2.gz QDNQDRCZZDWQBC-UHFFFAOYSA-N 0 1 246.748 2.515 50 0 BFAAMN Cc1n[nH]c(SCc2cnc(Cl)s2)n1 ZINC000079016451 388742681 /nfs/dbraw/zinc/74/26/81/388742681.db2.gz QDNQDRCZZDWQBC-UHFFFAOYSA-N 0 1 246.748 2.515 50 0 BFAAMN O=C([O-])CCC[N@H+]1CCC[C@@H]1Cc1ccccc1 ZINC000116343796 388710035 /nfs/dbraw/zinc/71/00/35/388710035.db2.gz IEZAGVMTLXHJPZ-CQSZACIVSA-N 0 1 247.338 2.558 50 0 BFAAMN Cc1cc(N)ccc1N1CCC[C@@H](C)C1 ZINC000057381056 132365616 /nfs/dbraw/zinc/36/56/16/132365616.db2.gz UUYHLWFKKQINAX-SNVBAGLBSA-N 0 1 204.317 2.814 50 0 BFAAMN CC(C)[C@H]1C[C@H](C)CC[C@@H]1OC1C=CC(=O)O1 ZINC000169615782 134251394 /nfs/dbraw/zinc/25/13/94/134251394.db2.gz CLAZQKKQQKBAAC-NMKXLXIOSA-N 0 1 238.327 2.903 50 0 BFAAMN CCC1(CC)CCC[N@@H+](CCC(=O)[O-])CC1 ZINC000261586313 135227454 /nfs/dbraw/zinc/22/74/54/135227454.db2.gz QZWXZYIGLNOKAB-UHFFFAOYSA-N 0 1 227.348 2.753 50 0 BFAAMN CCCc1cccc(C[N@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000263442862 135354209 /nfs/dbraw/zinc/35/42/09/135354209.db2.gz XAXMHEODDFCREF-CQSZACIVSA-N 0 1 247.338 2.688 50 0 BFAAMN CC1=C[C@]([O-])(C(F)(F)F)N(c2ccccc2)[NH2+]1 ZINC000005306526 168135636 /nfs/dbraw/zinc/13/56/36/168135636.db2.gz BIHGTJKBWWOWEI-JTQLQIEISA-N 0 1 244.216 2.524 50 0 BFAAMN CC1CC[NH+](CCC(=O)c2ccc([O-])cc2)CC1 ZINC000000758176 168178699 /nfs/dbraw/zinc/17/86/99/168178699.db2.gz STBLKXKOLVJJAU-UHFFFAOYSA-N 0 1 247.338 2.697 50 0 BFAAMN CCN1CCc2[nH]c3ccccc3c2C1 ZINC000002490688 170023378 /nfs/dbraw/zinc/02/33/78/170023378.db2.gz MYUAGMGKBGUWEN-UHFFFAOYSA-N 0 1 200.285 2.546 50 0 biogenic BFAAMN c1c[nH]c(CN2CC[C@@H](C3CCCCC3)C2)n1 ZINC000661578897 411806744 /nfs/dbraw/zinc/80/67/44/411806744.db2.gz SPIHNLXCUPRIJU-CYBMUJFWSA-N 0 1 233.359 2.812 50 0 BFAAMN CCc1noc(CN(C)C2CCC(C)CC2)n1 ZINC000058283212 172083675 /nfs/dbraw/zinc/08/36/75/172083675.db2.gz MYQMPJQBUHELJV-UHFFFAOYSA-N 0 1 237.347 2.643 50 0 BFAAMN CCc1noc([C@@H](C)N2C[C@H](C)C[C@H](C)C2)n1 ZINC000042651726 172089160 /nfs/dbraw/zinc/08/91/60/172089160.db2.gz GSIOCPGGTNDGHV-OUAUKWLOSA-N 0 1 237.347 2.671 50 0 BFAAMN CCn1c(C)nc2c1ccc(O)c2Cl ZINC000005061125 172137763 /nfs/dbraw/zinc/13/77/63/172137763.db2.gz SUTDFGUDLKVEDS-UHFFFAOYSA-N 0 1 210.664 2.724 50 0 BFAAMN COCCNCc1ccc(Cl)cc1Cl ZINC000004688980 174336410 /nfs/dbraw/zinc/33/64/10/174336410.db2.gz HWGNOLUPGPEOIZ-UHFFFAOYSA-N 0 1 234.126 2.729 50 0 BFAAMN COc1ccc(-c2n[nH]c(-c3ccco3)n2)cc1 ZINC000032501663 175038037 /nfs/dbraw/zinc/03/80/37/175038037.db2.gz PBRYUSKDCAHYHS-UHFFFAOYSA-N 0 1 241.250 2.740 50 0 BFAAMN COc1ccc(-c2nc(=S)s[nH]2)cc1 ZINC000034244520 175043445 /nfs/dbraw/zinc/04/34/45/175043445.db2.gz QFBCBXIQOQPLNT-UHFFFAOYSA-N 0 1 224.310 2.502 50 0 BFAAMN C[C@@H]1CN(CCc2ccccc2)[C@H](C)CC1=O ZINC000004831872 176294339 /nfs/dbraw/zinc/29/43/39/176294339.db2.gz OCHGEROFEPMAMC-CHWSQXEVSA-N 0 1 231.339 2.529 50 0 BFAAMN C[C@@H]1CN(CCc2ccccc2)[C@@H](C)CC1=O ZINC000004831873 177062985 /nfs/dbraw/zinc/06/29/85/177062985.db2.gz OCHGEROFEPMAMC-OLZOCXBDSA-N 0 1 231.339 2.529 50 0 BFAAMN C[C@H]1CCC[C@@H](CC[N@H+]2CCC[C@@H]2C(=O)[O-])C1 ZINC000237521063 177118551 /nfs/dbraw/zinc/11/85/51/177118551.db2.gz OMAFQQGOPKTRBJ-RWMBFGLXSA-N 0 1 239.359 2.752 50 0 BFAAMN Cc1nc(CN2CCC3(CCCC3)C2)n(C)c1C ZINC000670472670 487534410 /nfs/dbraw/zinc/53/44/10/487534410.db2.gz LYFIYUYSHLVEAU-UHFFFAOYSA-N 0 1 247.386 2.803 50 0 BFAAMN CSCCCCNc1cccc(C)n1 ZINC000097162585 490326074 /nfs/dbraw/zinc/32/60/74/490326074.db2.gz XGKBUMBQGVRVOC-UHFFFAOYSA-N 0 1 210.346 2.945 50 0 BFAAMN CC(C)c1nnc(CN2C[C@@H]3CC=CC[C@@H]3C2)o1 ZINC000072123890 491122356 /nfs/dbraw/zinc/12/23/56/491122356.db2.gz GNPPKSZGQQFKOI-TXEJJXNPSA-N 0 1 247.342 2.591 50 0 BFAAMN CCCC(=O)C=C(O)c1ccc(C)cc1 ZINC000042413595 582703535 /nfs/dbraw/zinc/70/35/35/582703535.db2.gz VSRUMXKHHVKOEK-UHFFFAOYSA-N 0 1 204.269 2.937 50 0 BFAAMN Cc1nnc(SCCOc2ccccc2C)[nH]1 ZINC000011658750 526532777 /nfs/dbraw/zinc/53/27/77/526532777.db2.gz QQDGEJRSYQRGSA-UHFFFAOYSA-N 0 1 249.339 2.593 50 0 BFAAMN N[C@@H](c1nccs1)C1(O)CCCCCCC1 ZINC000958528022 635552464 /nfs/dbraw/zinc/55/24/64/635552464.db2.gz MKDKGLXVPLMTCO-JTQLQIEISA-N 0 1 240.372 2.618 50 0 BFAAMN CC(=O)C(CCCOc1ccccc1)=C(C)O ZINC000023115359 632041132 /nfs/dbraw/zinc/04/11/32/632041132.db2.gz MENZRBGPZFGASE-UHFFFAOYSA-N 0 1 234.295 2.640 50 0 BFAAMN CCn1ccc(CN[C@H](C)C2=CCCCC2)n1 ZINC000952977560 644448172 /nfs/dbraw/zinc/44/81/72/644448172.db2.gz XWUWKUCEGIHHTA-GFCCVEGCSA-N 0 1 233.359 2.882 50 0 BFAAMN CCOc1ccc(Cc2nc(C(C)C)n[nH]2)cc1 ZINC000823376610 967877355 /nfs/dbraw/zinc/87/73/55/967877355.db2.gz AARPZDBQHMKOMH-UHFFFAOYSA-N 0 1 245.326 2.918 50 0 BFAAMN CCOc1ccc(Cc2n[nH]c(C(C)C)n2)cc1 ZINC000823376610 967877357 /nfs/dbraw/zinc/87/73/57/967877357.db2.gz AARPZDBQHMKOMH-UHFFFAOYSA-N 0 1 245.326 2.918 50 0 BFAAMN CC[C@H]1C=CCN1Cc1cccc(OC)c1OC ZINC000952873558 974058939 /nfs/dbraw/zinc/05/89/39/974058939.db2.gz LPFKFQPWIFTKMP-ZDUSSCGKSA-N 0 1 247.338 2.854 50 0 BFAAMN Cc1cc(NC(C)C)nc(-c2ccccc2O)n1 ZINC000000501236 178153894 /nfs/dbraw/zinc/15/38/94/178153894.db2.gz BSXTWSSCKFMLOI-UHFFFAOYSA-N 0 1 243.310 2.978 50 0 BFAAMN Cc1cc2[nH]ncc2cc1NC(=O)c1ccco1 ZINC000001395180 178276476 /nfs/dbraw/zinc/27/64/76/178276476.db2.gz HAZVTDKCCKAZFD-UHFFFAOYSA-N 0 1 241.250 2.717 50 0 BFAAMN CCOc1ccc([C@H]2NCCn3cccc32)cc1 ZINC000002455022 342720751 /nfs/dbraw/zinc/72/07/51/342720751.db2.gz MEVCBERUPQQZGI-OAHLLOKOSA-N 0 1 242.322 2.579 50 0 BFAAMN O=C(c1ccccc1CN1CCCC1)C1CC1 ZINC000002515589 342722235 /nfs/dbraw/zinc/72/22/35/342722235.db2.gz HHQWGBNVTNPUQP-UHFFFAOYSA-N 0 1 229.323 2.875 50 0 BFAAMN CC(C)(C)C(=O)C=C(O)c1ccccc1 ZINC000003832712 342737953 /nfs/dbraw/zinc/73/79/53/342737953.db2.gz HORVLKADAZQYRS-UHFFFAOYSA-N 0 1 204.269 2.875 50 0 BFAAMN Clc1ccc2nc(N3CCCC3)[nH]c2c1 ZINC000005687384 342768460 /nfs/dbraw/zinc/76/84/60/342768460.db2.gz AIEWPQVOVZVKEW-UHFFFAOYSA-N 0 1 221.691 2.817 50 0 BFAAMN CCOc1ccc(-n2c(C)n[nH]c2=S)cc1 ZINC000005823160 342770599 /nfs/dbraw/zinc/77/05/99/342770599.db2.gz RBZHKNYFTBNWNS-UHFFFAOYSA-N 0 1 235.312 2.637 50 0 BFAAMN Cc1nnc(SCc2cccc(F)c2)[nH]1 ZINC000011658924 398316583 /nfs/dbraw/zinc/31/65/83/398316583.db2.gz KOLQNXRSZYLMCC-UHFFFAOYSA-N 0 1 223.276 2.545 50 0 BFAAMN Cc1n[nH]c(SCc2cccc(F)c2)n1 ZINC000011658924 398316584 /nfs/dbraw/zinc/31/65/84/398316584.db2.gz KOLQNXRSZYLMCC-UHFFFAOYSA-N 0 1 223.276 2.545 50 0 BFAAMN Cc1ccc(CNCc2ccncc2)cc1F ZINC000016941710 342917509 /nfs/dbraw/zinc/91/75/09/342917509.db2.gz YAYVOMXTLHSGCI-UHFFFAOYSA-N 0 1 230.286 2.819 50 0 BFAAMN Cc1cc(CN([C@@H](C)C(C)C)C2CC2)no1 ZINC000069367760 398329783 /nfs/dbraw/zinc/32/97/83/398329783.db2.gz HHKRTRJDUJFBEX-NSHDSACASA-N 0 1 222.332 2.992 50 0 BFAAMN Cc1nc(COc2cc(C)nc(C)c2)oc1C ZINC000128178758 398342527 /nfs/dbraw/zinc/34/25/27/398342527.db2.gz ILWHZSJYXCNKQK-UHFFFAOYSA-N 0 1 232.283 2.882 50 0 BFAAMN NCc1nc2c(s1)C[C@H](c1ccccc1)CC2 ZINC000019817739 342958549 /nfs/dbraw/zinc/95/85/49/342958549.db2.gz LWNFUFSIVPUPKJ-LLVKDONJSA-N 0 1 244.363 2.874 50 0 BFAAMN O=C([O-])c1cc[nH+]c(NC2CCCCC2)c1 ZINC000019844537 342959588 /nfs/dbraw/zinc/95/95/88/342959588.db2.gz KEWFMSFLBGLGAE-UHFFFAOYSA-N 0 1 220.272 2.524 50 0 BFAAMN CCN(c1cc(C(=O)[O-])cc[nH+]1)C1CCCCC1 ZINC000019845008 342959906 /nfs/dbraw/zinc/95/99/06/342959906.db2.gz XQZGFZOIOZXNCM-UHFFFAOYSA-N 0 1 248.326 2.939 50 0 BFAAMN NC(=CC(=O)c1ccccc1O)c1ccccc1 ZINC000004955703 343273207 /nfs/dbraw/zinc/27/32/07/343273207.db2.gz JFOIJLJGDKBCFN-RAXLEYEMSA-N 0 1 239.274 2.575 50 0 BFAAMN Fc1cccc(-c2noc([C@H]3CCCCN3)n2)c1 ZINC000035660493 343302010 /nfs/dbraw/zinc/30/20/10/343302010.db2.gz KBBZWQAPDQFBEM-LLVKDONJSA-N 0 1 247.273 2.690 50 0 BFAAMN CC(C)C1=NCCc2ccc(C=O)cc21 ZINC000036372928 343317003 /nfs/dbraw/zinc/31/70/03/343317003.db2.gz PWHOFJDGMLMNIH-UHFFFAOYSA-N 0 1 201.269 2.500 50 0 BFAAMN Cc1cc(C(=O)N(C)[C@H](C)c2ccccc2)n[nH]1 ZINC000048608726 343392258 /nfs/dbraw/zinc/39/22/58/343392258.db2.gz UYMQHAMUSXYESZ-LLVKDONJSA-N 0 1 243.310 2.551 50 0 BFAAMN Fc1ccc(-c2n[nH]c(-c3ccccn3)n2)cc1 ZINC000040175823 343397687 /nfs/dbraw/zinc/39/76/87/343397687.db2.gz XSDUWNYQRGVFFM-UHFFFAOYSA-N 0 1 240.241 2.673 50 0 BFAAMN CCc1nc(C)c(-c2nc3ccccc3n2C)[nH]1 ZINC000055088630 343665088 /nfs/dbraw/zinc/66/50/88/343665088.db2.gz GKNNKBYZVVZFTO-UHFFFAOYSA-N 0 1 240.310 2.834 50 0 BFAAMN Cc1ccc([C@H]2[C@H](C)CCC[N@H+]2CC(=O)[O-])cc1 ZINC000237399487 178925157 /nfs/dbraw/zinc/92/51/57/178925157.db2.gz VLSSEQJQTAEUKH-IUODEOHRSA-N 0 1 247.338 2.853 50 0 BFAAMN Cc1n[nH]c(=S)n1-c1cccc(C)c1C ZINC000002544675 179000270 /nfs/dbraw/zinc/00/02/70/179000270.db2.gz GTAKZNPTPMSKQI-UHFFFAOYSA-N 0 1 219.313 2.855 50 0 BFAAMN Cc1cccc(C(=O)O[C@H]2CCCN(C)C2)c1C ZINC000003299255 179026318 /nfs/dbraw/zinc/02/63/18/179026318.db2.gz WUNXIZUIFKPRNW-ZDUSSCGKSA-N 0 1 247.338 2.554 50 0 BFAAMN Cc1cccc(CN(C)Cc2cnn(C)c2)c1C ZINC000119690875 179069772 /nfs/dbraw/zinc/06/97/72/179069772.db2.gz FDHXOJVHIXIFEH-UHFFFAOYSA-N 0 1 243.354 2.669 50 0 BFAAMN Cc1cccc(CNCc2ccccc2)n1 ZINC000006677762 179094904 /nfs/dbraw/zinc/09/49/04/179094904.db2.gz MDMYZHXWIQUEFB-UHFFFAOYSA-N 0 1 212.296 2.680 50 0 BFAAMN Cc1[nH]nc2c1C(=O)C[C@H](c1cccc(C)c1)C2 ZINC000008743635 179203919 /nfs/dbraw/zinc/20/39/19/179203919.db2.gz GTGIEROGWVRKLT-GFCCVEGCSA-N 0 1 240.306 2.939 50 0 BFAAMN Cc1cccc2nc(-c3nccs3)[nH]c21 ZINC000067740011 179227968 /nfs/dbraw/zinc/22/79/68/179227968.db2.gz FDUZDXKZCIQUST-UHFFFAOYSA-N 0 1 215.281 2.995 50 0 BFAAMN Cc1ccccc1NC(=O)CN1CCCC[C@H]1C ZINC000004721949 179299168 /nfs/dbraw/zinc/29/91/68/179299168.db2.gz MIUZLXCFVKDORO-CYBMUJFWSA-N 0 1 246.354 2.808 50 0 BFAAMN CCCc1[nH+]ccn1Cc1cccc(C(=O)[O-])c1 ZINC000070535646 350017991 /nfs/dbraw/zinc/01/79/91/350017991.db2.gz OLNVHWFAPQJTON-UHFFFAOYSA-N 0 1 244.294 2.582 50 0 BFAAMN Cc1nc2cc(Br)c(F)cc2[nH]1 ZINC000086598668 180076727 /nfs/dbraw/zinc/07/67/27/180076727.db2.gz LQUQFKLVEZSIDG-UHFFFAOYSA-N 0 1 229.052 2.773 50 0 BFAAMN Cc1nc2cc(N)ccc2n1Cc1ccccc1 ZINC000000577441 180080971 /nfs/dbraw/zinc/08/09/71/180080971.db2.gz CNNHMFSRMLZBIE-UHFFFAOYSA-N 0 1 237.306 2.975 50 0 BFAAMN Cc1nc2ccc(NC(=O)C(C)(C)C)cc2[nH]1 ZINC000020911117 180082553 /nfs/dbraw/zinc/08/25/53/180082553.db2.gz UUKPMQIIEIXLME-UHFFFAOYSA-N 0 1 231.299 2.856 50 0 BFAAMN Cc1nn(C)c(C)c1[C@H](C)NCc1ccsc1 ZINC000063152574 180349487 /nfs/dbraw/zinc/34/94/87/180349487.db2.gz SHDYRCCXWHGVRI-VIFPVBQESA-N 0 1 249.383 2.949 50 0 BFAAMN CN(C)Cc1csc2nc3ccccc3n12 ZINC000005967953 351348296 /nfs/dbraw/zinc/34/82/96/351348296.db2.gz UHQDGODTMWICGH-UHFFFAOYSA-N 0 1 231.324 2.611 50 0 BFAAMN CCCOC(=O)[C@H](C)N(C)C1CCC(C)CC1 ZINC000170639678 363123208 /nfs/dbraw/zinc/12/32/08/363123208.db2.gz YVTBAUMCQXAQDM-CPCZMJQVSA-N 0 1 241.375 2.839 50 0 BFAAMN CCCCc1[nH]nc2c1C(=O)CC(C)(C)C2 ZINC000004042649 188156925 /nfs/dbraw/zinc/15/69/25/188156925.db2.gz IGTHKFCZGHNVHS-UHFFFAOYSA-N 0 1 220.316 2.907 50 0 BFAAMN CCSc1nc(-c2ccccc2OC)n[nH]1 ZINC000006702924 353603374 /nfs/dbraw/zinc/60/33/74/353603374.db2.gz GCKUVUDIHGHBJA-UHFFFAOYSA-N 0 1 235.312 2.592 50 0 BFAAMN CC(C)(C)NCc1nc(-c2cccs2)no1 ZINC000016652277 353560412 /nfs/dbraw/zinc/56/04/12/353560412.db2.gz YDBBBCQXJNWDHZ-UHFFFAOYSA-N 0 1 237.328 2.686 50 0 BFAAMN Fc1ccccc1-c1nnc([C@H]2CCCCN2)o1 ZINC000096896005 181009558 /nfs/dbraw/zinc/00/95/58/181009558.db2.gz LWKLAFNGPJWONH-LLVKDONJSA-N 0 1 247.273 2.690 50 0 BFAAMN N=C1c2ccccc2CN1c1ccc(O)cc1 ZINC000004718274 181207272 /nfs/dbraw/zinc/20/72/72/181207272.db2.gz CRVUFACFBFZXGR-UHFFFAOYSA-N 0 1 224.263 2.738 50 0 BFAAMN CC[C@H](C(=O)[O-])[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000096963675 538616764 /nfs/dbraw/zinc/61/67/64/538616764.db2.gz LEKMNFWFDOYZRS-KGLIPLIRSA-N 0 1 247.338 2.619 50 0 BFAAMN S=c1[nH]nc(-c2ccc[nH]2)n1-c1ccccc1 ZINC000147440006 368394866 /nfs/dbraw/zinc/39/48/66/368394866.db2.gz CNGGAFPKLQKUKS-UHFFFAOYSA-N 0 1 242.307 2.925 50 0 BFAAMN Clc1cc(Br)c2c(c1)CCNC2 ZINC000126654997 371542714 /nfs/dbraw/zinc/54/27/14/371542714.db2.gz KMCZSPFRQATJFC-UHFFFAOYSA-N 0 1 246.535 2.748 50 0 BFAAMN CCCCc1c(O)c2ccccc2[nH]c1=O ZINC000008772688 169018487 /nfs/dbraw/zinc/01/84/87/169018487.db2.gz ICDTXYOXZYXZKA-UHFFFAOYSA-N 0 1 217.268 2.576 50 0 biogenic BFAAMN OC[C@H]1CCCCN1Cc1ccc(Cl)cc1 ZINC000000247698 183148575 /nfs/dbraw/zinc/14/85/75/183148575.db2.gz JBWCXKGQDMBBCO-CYBMUJFWSA-N 0 1 239.746 2.687 50 0 BFAAMN O[C@@H](c1ccccc1)c1ccc2nc[nH]c2c1 ZINC000038588517 183186024 /nfs/dbraw/zinc/18/60/24/183186024.db2.gz SDHDPMKOWGBAOY-AWEZNQCLSA-N 0 1 224.263 2.645 50 0 BFAAMN O=[N+]1[N-][C@@H]2CCCC[C@H]2N1OCc1ccccc1 ZINC000225435045 183253095 /nfs/dbraw/zinc/25/30/95/183253095.db2.gz MZCLJZKRZNXEFJ-CHWSQXEVSA-N 0 1 248.306 2.514 50 0 BFAAMN Oc1ccc(C(F)(F)F)nc1Br 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/nfs/dbraw/zinc/19/83/49/168198349.db2.gz FLRINUUTQVFRTR-UHFFFAOYSA-N 0 1 204.269 2.855 50 0 BFAAMN CCOc1cc(C)nc(-c2ccccc2O)n1 ZINC000000300026 170520948 /nfs/dbraw/zinc/52/09/48/170520948.db2.gz QVZQYJUIBVNIAU-UHFFFAOYSA-N 0 1 230.267 2.556 50 0 BFAAMN CNC(=S)Sc1ccc(F)cc1F ZINC000000077187 173316729 /nfs/dbraw/zinc/31/67/29/173316729.db2.gz HMXOVJKWKSCWLS-UHFFFAOYSA-N 0 1 219.281 2.561 50 0 BFAAMN COc1ccc(-c2n[nH]c(SC(C)C)n2)cc1 ZINC000014092772 175038055 /nfs/dbraw/zinc/03/80/55/175038055.db2.gz BLNISHTWGHNPAV-UHFFFAOYSA-N 0 1 249.339 2.981 50 0 BFAAMN C[C@@H](c1ccncc1)N(C)Cc1ccn(C)c1 ZINC000097113691 176036313 /nfs/dbraw/zinc/03/63/13/176036313.db2.gz SMTRZPYREUAUPP-LBPRGKRZSA-N 0 1 229.327 2.613 50 0 BFAAMN C[C@@H]1CCCCN1Cc1nc2ccccc2n1C ZINC000004386057 176073623 /nfs/dbraw/zinc/07/36/23/176073623.db2.gz CPCJRACHMCFXKA-GFCCVEGCSA-N 0 1 243.354 2.948 50 0 BFAAMN C[C@H](C(=O)Nc1ccccc1)N1CCC[C@@H](C)C1 ZINC000104893319 176102759 /nfs/dbraw/zinc/10/27/59/176102759.db2.gz 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/nfs/dbraw/zinc/25/40/84/177254084.db2.gz OCHGEROFEPMAMC-STQMWFEESA-N 0 1 231.339 2.529 50 0 BFAAMN COc1cccc([C@@H](C)Sc2nnc(C)[nH]2)c1 ZINC000083203268 487825655 /nfs/dbraw/zinc/82/56/55/487825655.db2.gz FGDIAOHWSQTNHM-MRVPVSSYSA-N 0 1 249.339 2.975 50 0 BFAAMN COc1cccc([C@@H](C)Sc2nc(C)n[nH]2)c1 ZINC000083203268 487825660 /nfs/dbraw/zinc/82/56/60/487825660.db2.gz FGDIAOHWSQTNHM-MRVPVSSYSA-N 0 1 249.339 2.975 50 0 BFAAMN Cc1nc([C@@]2(c3ccc(F)cc3)CC2(C)C)n[nH]1 ZINC000670450282 487502885 /nfs/dbraw/zinc/50/28/85/487502885.db2.gz WJGYMGNQKHHNKG-AWEZNQCLSA-N 0 1 245.301 2.968 50 0 BFAAMN Cc1n[nH]c([C@@]2(c3ccc(F)cc3)CC2(C)C)n1 ZINC000670450282 487502888 /nfs/dbraw/zinc/50/28/88/487502888.db2.gz WJGYMGNQKHHNKG-AWEZNQCLSA-N 0 1 245.301 2.968 50 0 BFAAMN CC(C)(O)[C@H]1CCN(Cc2ccc(Cl)o2)C1 ZINC000670450940 487503909 /nfs/dbraw/zinc/50/39/09/487503909.db2.gz SBCBCAKHENWQQV-VIFPVBQESA-N 0 1 243.734 2.526 50 0 BFAAMN CCN(CC)CC(=O)Nc1c(C)cccc1C ZINC000000020237 491083731 /nfs/dbraw/zinc/08/37/31/491083731.db2.gz NNJVILVZKWQKPM-UHFFFAOYSA-N 0 1 234.343 2.584 50 0 fda BFAAMN Cc1cccc(NCCCNc2ccccn2)n1 ZINC000184559275 524673686 /nfs/dbraw/zinc/67/36/86/524673686.db2.gz PBPHDEXVPYTLDF-UHFFFAOYSA-N 0 1 242.326 2.699 50 0 BFAAMN c1ccc(CCCCCN2CCOCC2)cc1 ZINC000197328567 963455201 /nfs/dbraw/zinc/45/52/01/963455201.db2.gz FGNOHYIBDATXBL-UHFFFAOYSA-N 0 1 233.355 2.732 50 0 BFAAMN Cc1cc(CSc2nc(C(C)C)n[nH]2)on1 ZINC000014186166 178053845 /nfs/dbraw/zinc/05/38/45/178053845.db2.gz YUKNKSHSXVIPKC-UHFFFAOYSA-N 0 1 238.316 2.517 50 0 BFAAMN Cc1cc(CSc2n[nH]c(C(C)C)n2)on1 ZINC000014186166 178053846 /nfs/dbraw/zinc/05/38/46/178053846.db2.gz YUKNKSHSXVIPKC-UHFFFAOYSA-N 0 1 238.316 2.517 50 0 BFAAMN Cc1cc(Cl)ccc1CNCc1ccnn1C ZINC000128902486 178066880 /nfs/dbraw/zinc/06/68/80/178066880.db2.gz BIQJQBHVBJZISH-UHFFFAOYSA-N 0 1 249.745 2.672 50 0 BFAAMN c1cc2ncnc(NN3CCCCC3)c2s1 ZINC000000116566 342675348 /nfs/dbraw/zinc/67/53/48/342675348.db2.gz MMQOOXVIGUQNTI-UHFFFAOYSA-N 0 1 234.328 2.504 50 0 BFAAMN CCOc1ccc(CNCc2ccccn2)cc1 ZINC000000360549 342684939 /nfs/dbraw/zinc/68/49/39/342684939.db2.gz DYWANGKPBKDVFM-UHFFFAOYSA-N 0 1 242.322 2.770 50 0 BFAAMN O=C(c1ccccc1)c1cc(F)ccc1O ZINC000002243254 342717421 /nfs/dbraw/zinc/71/74/21/342717421.db2.gz BLAFMYLJPCNAIP-UHFFFAOYSA-N 0 1 216.211 2.762 50 0 BFAAMN O=C1CSC(Nc2ccc3ccccc3c2)=N1 ZINC000005553099 342765824 /nfs/dbraw/zinc/76/58/24/342765824.db2.gz OHXAADDPGLWMGZ-UHFFFAOYSA-N 0 1 242.303 2.881 50 0 BFAAMN Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000005593688 342766708 /nfs/dbraw/zinc/76/67/08/342766708.db2.gz NEWWXWMKZVSLFT-UHFFFAOYSA-N 0 1 209.252 2.812 50 0 BFAAMN C[C@H](Nc1ncnc2[nH]cnc21)c1cccs1 ZINC000032577785 342852437 /nfs/dbraw/zinc/85/24/37/342852437.db2.gz LLMQJUAJYXRRNT-ZETCQYMHSA-N 0 1 245.311 2.588 50 0 BFAAMN CSc1ccccc1C(=O)[C@@H]1CCCN(C)C1 ZINC000012701563 342856470 /nfs/dbraw/zinc/85/64/70/342856470.db2.gz WGQLHOKXEDSULX-LLVKDONJSA-N 0 1 249.379 2.933 50 0 BFAAMN CC[C@H](NCc1ccnn1C)c1ccccc1F ZINC000163467498 398323212 /nfs/dbraw/zinc/32/32/12/398323212.db2.gz NTNSGOQFDFWURW-AWEZNQCLSA-N 0 1 247.317 2.800 50 0 BFAAMN NCc1nc2c(s1)C[C@@H](c1ccccc1)CC2 ZINC000019817742 342958555 /nfs/dbraw/zinc/95/85/55/342958555.db2.gz LWNFUFSIVPUPKJ-NSHDSACASA-N 0 1 244.363 2.874 50 0 BFAAMN COC[C@H](C)NCc1c(F)cccc1Cl ZINC000019905014 342962390 /nfs/dbraw/zinc/96/23/90/342962390.db2.gz JOJDAVAEAGCVEF-QMMMGPOBSA-N 0 1 231.698 2.604 50 0 BFAAMN CCN(CC)C(=O)c1ccc(O)c(Cl)c1 ZINC000019837008 342959169 /nfs/dbraw/zinc/95/91/69/342959169.db2.gz RFUYFRIRMSQWDA-UHFFFAOYSA-N 0 1 227.691 2.528 50 0 BFAAMN Cc1ccc([C@@H](C)CCN(C)Cc2cc[nH]n2)o1 ZINC000215567528 136277754 /nfs/dbraw/zinc/27/77/54/136277754.db2.gz POYKUJQUEOEDFE-NSHDSACASA-N 0 1 247.342 2.937 50 0 BFAAMN N[C@@H](c1cccc(Cl)c1)c1ccccn1 ZINC000044568725 343507501 /nfs/dbraw/zinc/50/75/01/343507501.db2.gz AHGHYTLHTMRGLP-LBPRGKRZSA-N 0 1 218.687 2.783 50 0 BFAAMN CCC1=NCCc2c3cc(OC)ccc3[nH]c21 ZINC000000519027 346959742 /nfs/dbraw/zinc/95/97/42/346959742.db2.gz MHBXDINHHDTAND-UHFFFAOYSA-N 0 1 228.295 2.932 50 0 biogenic BFAAMN CCc1nc(CN[C@H]2CCCSC2)cs1 ZINC000129248172 344212505 /nfs/dbraw/zinc/21/25/05/344212505.db2.gz VYYLKRJAAHXKFP-VIFPVBQESA-N 0 1 242.413 2.691 50 0 BFAAMN CC[C@@H](C)[N@@H+](CC(=O)[O-])Cc1ccccc1F ZINC000033468493 344757287 /nfs/dbraw/zinc/75/72/87/344757287.db2.gz SJHLZNROYFPOEM-SNVBAGLBSA-N 0 1 239.290 2.511 50 0 BFAAMN Cc1ccc([C@H]2Cc3[nH]ncc3C(=O)C2)cc1 ZINC000008738503 178870266 /nfs/dbraw/zinc/87/02/66/178870266.db2.gz YPSMBCQMEWWUON-NSHDSACASA-N 0 1 226.279 2.631 50 0 BFAAMN Cc1cccc(NC(=O)CN2CCCCCC2)c1 ZINC000005259176 179127745 /nfs/dbraw/zinc/12/77/45/179127745.db2.gz MFRYUZBSBKMKLG-UHFFFAOYSA-N 0 1 246.354 2.810 50 0 BFAAMN CCCC(=O)c1c(C)c2ccc(O)cc2oc1=O ZINC000026476310 168571766 /nfs/dbraw/zinc/57/17/66/168571766.db2.gz MDYSJIHHLVYMQI-UHFFFAOYSA-N 0 1 246.262 2.790 50 0 BFAAMN Cc1ccccc1[C@@H]1C[C@H](C)[N@@H+]([C@H](C)C(=O)[O-])C1 ZINC000265779403 179331523 /nfs/dbraw/zinc/33/15/23/179331523.db2.gz ISUZEUDDYACWPR-YNEHKIRRSA-N 0 1 247.338 2.646 50 0 BFAAMN Cc1ccccc1[C@@H]1C[C@H](C)[N@H+](CCC(=O)[O-])C1 ZINC000237545506 179331979 /nfs/dbraw/zinc/33/19/79/179331979.db2.gz PPCNVSVVZCRYBX-QWHCGFSZSA-N 0 1 247.338 2.648 50 0 BFAAMN Cc1ccc(C(=O)c2ccccc2)c(O)c1 ZINC000000345838 188099282 /nfs/dbraw/zinc/09/92/82/188099282.db2.gz KIZCNUWGIVQQBK-UHFFFAOYSA-N 0 1 212.248 2.932 50 0 BFAAMN c1n[nH]nc1SCCSc1ccccc1 ZINC000095463598 188187926 /nfs/dbraw/zinc/18/79/26/188187926.db2.gz VBYOVMDGXVZLKL-UHFFFAOYSA-N 0 1 237.353 2.689 50 0 BFAAMN Fc1cccc(Cl)c1CNC[C@H]1CCCO1 ZINC000000360095 180999370 /nfs/dbraw/zinc/99/93/70/180999370.db2.gz OABLOMURHFGCKX-SECBINFHSA-N 0 1 243.709 2.748 50 0 BFAAMN Fc1ccccc1-c1nnc([C@@H]2CCCCN2)o1 ZINC000096896004 181008928 /nfs/dbraw/zinc/00/89/28/181008928.db2.gz LWKLAFNGPJWONH-NSHDSACASA-N 0 1 247.273 2.690 50 0 BFAAMN Fc1ccccc1OCCNCc1ccco1 ZINC000016193327 181014968 /nfs/dbraw/zinc/01/49/68/181014968.db2.gz RROSSKRUFAYDDQ-UHFFFAOYSA-N 0 1 235.258 2.587 50 0 BFAAMN Cc1sc(NN)nc1-c1ccc(F)cc1 ZINC000004293981 355402125 /nfs/dbraw/zinc/40/21/25/355402125.db2.gz XTXXGLLCHPERLO-UHFFFAOYSA-N 0 1 223.276 2.543 50 0 BFAAMN CCCCCC[C@@](N)(CC)C(=O)OCC ZINC000002547632 356367067 /nfs/dbraw/zinc/36/70/67/356367067.db2.gz BWFGKSUCLYNHHE-LBPRGKRZSA-N 0 1 215.337 2.627 50 0 BFAAMN Fc1ccc([C@@H]2NCCOc3ccccc32)cc1 ZINC000011802755 363470939 /nfs/dbraw/zinc/47/09/39/363470939.db2.gz IWUNDLZGGUDCNH-HNNXBMFYSA-N 0 1 243.281 2.897 50 0 BFAAMN Cc1ccc(NC(=O)CN2CCCCC2)cc1C ZINC000005051467 360482247 /nfs/dbraw/zinc/48/22/47/360482247.db2.gz OBQZYQIULHCLPP-UHFFFAOYSA-N 0 1 246.354 2.728 50 0 BFAAMN Oc1ccc(Br)nc1C(F)(F)F ZINC000238711773 361370148 /nfs/dbraw/zinc/37/01/48/361370148.db2.gz SDKHTKZPJZZXSJ-UHFFFAOYSA-N 0 1 241.994 2.569 50 0 BFAAMN CN[C@]1(c2ccc(Cl)s2)CCCCC1=O ZINC000096027672 371382338 /nfs/dbraw/zinc/38/23/38/371382338.db2.gz CFGSUXYOVKFGTI-LLVKDONJSA-N 0 1 243.759 2.959 50 0 BFAAMN CN[C@@]1(c2ccc(Cl)s2)CCCCC1=O ZINC000096027673 371382535 /nfs/dbraw/zinc/38/25/35/371382535.db2.gz CFGSUXYOVKFGTI-NSHDSACASA-N 0 1 243.759 2.959 50 0 BFAAMN c1ccc(-c2noc([C@@H]3CCCCN3)n2)cc1 ZINC000019230855 183384455 /nfs/dbraw/zinc/38/44/55/183384455.db2.gz DELWBQUNMJKVQW-NSHDSACASA-N 0 1 229.283 2.551 50 0 BFAAMN CCCCNCP(=O)(OCC)OCC ZINC000002831398 383989680 /nfs/dbraw/zinc/98/96/80/383989680.db2.gz YPFMUGXBPOUDQQ-UHFFFAOYSA-N 0 1 223.253 2.600 50 0 BFAAMN NCc1nc(-c2ccccc2Cl)cs1 ZINC000003709647 384024654 /nfs/dbraw/zinc/02/46/54/384024654.db2.gz VNWIUBHRAAEOMI-UHFFFAOYSA-N 0 1 224.716 2.922 50 0 BFAAMN Fc1cccc(CNC2CC2)c1Br ZINC000155827478 384024827 /nfs/dbraw/zinc/02/48/27/384024827.db2.gz KDVSYRWKOWKJAV-UHFFFAOYSA-N 0 1 244.107 2.840 50 0 BFAAMN NCc1nc(-c2cccc(Cl)c2)cs1 ZINC000003710502 384027129 /nfs/dbraw/zinc/02/71/29/384027129.db2.gz XOTXYQRNWWDGAV-UHFFFAOYSA-N 0 1 224.716 2.922 50 0 BFAAMN CC[C@@H](N)c1nc(C(F)(F)F)cs1 ZINC000041059275 384175803 /nfs/dbraw/zinc/17/58/03/384175803.db2.gz GOHBNIVEIOVCMD-SCSAIBSYSA-N 0 1 210.224 2.572 50 0 BFAAMN O=c1cc(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000100781827 384654087 /nfs/dbraw/zinc/65/40/87/384654087.db2.gz XUGMZXWEBJJQID-UHFFFAOYSA-N 0 1 236.274 2.833 50 0 BFAAMN c1ccc2c(c1)nccc2[C@H]1NCCS1 ZINC000082665171 384700832 /nfs/dbraw/zinc/70/08/32/384700832.db2.gz OWSLTRTWOOXUCG-LBPRGKRZSA-N 0 1 216.309 2.570 50 0 BFAAMN CC[C@H](c1ccccc1)[N@H+]1CC[C@H](C(=O)[O-])C1 ZINC000086789846 384775847 /nfs/dbraw/zinc/77/58/47/384775847.db2.gz IABIVNTXVLRPMJ-QWHCGFSZSA-N 0 1 233.311 2.544 50 0 BFAAMN c1ccc(CNCc2nc3ccccc3[nH]2)cc1 ZINC000052580733 384735680 /nfs/dbraw/zinc/73/56/80/384735680.db2.gz ONORTXLCXHMVAD-UHFFFAOYSA-N 0 1 237.306 2.853 50 0 BFAAMN Cc1ccc2[nH]c([C@H](N)c3ccccc3)nc2c1 ZINC000022261824 384750685 /nfs/dbraw/zinc/75/06/85/384750685.db2.gz RJYUWHVMBJHXHN-CQSZACIVSA-N 0 1 237.306 2.919 50 0 BFAAMN Cc1ccc2nc([C@H](N)c3ccccc3)[nH]c2c1 ZINC000022261824 384750687 /nfs/dbraw/zinc/75/06/87/384750687.db2.gz RJYUWHVMBJHXHN-CQSZACIVSA-N 0 1 237.306 2.919 50 0 BFAAMN CC[C@@H](C(=O)Nc1ccc(Cl)cc1)N(C)C ZINC000084718759 384763694 /nfs/dbraw/zinc/76/36/94/384763694.db2.gz QABZNFMGIOYDSK-NSHDSACASA-N 0 1 240.734 2.619 50 0 BFAAMN Clc1ccc([C@@H]2NCCn3cccc32)cc1 ZINC000053993676 384813935 /nfs/dbraw/zinc/81/39/35/384813935.db2.gz ZTJBTXDWTBNNPZ-ZDUSSCGKSA-N 0 1 232.714 2.834 50 0 BFAAMN Cc1cc(C)cc(NC(=O)CN2CCC[C@@H]2C)c1 ZINC000072293057 385026109 /nfs/dbraw/zinc/02/61/09/385026109.db2.gz URERALBDSJNMNG-ZDUSSCGKSA-N 0 1 246.354 2.726 50 0 BFAAMN CCS[C@H]1CCCC[C@H]1NCc1ccon1 ZINC000189513306 385186582 /nfs/dbraw/zinc/18/65/82/385186582.db2.gz XDDSSJLNAQVRIT-NEPJUHHUSA-N 0 1 240.372 2.829 50 0 BFAAMN Cc1nnc(S[C@H](C)c2ccccc2)[nH]1 ZINC000012944796 385151634 /nfs/dbraw/zinc/15/16/34/385151634.db2.gz HOFPCLKZCUQAQM-MRVPVSSYSA-N 0 1 219.313 2.966 50 0 BFAAMN Cc1n[nH]c(S[C@H](C)c2ccccc2)n1 ZINC000012944796 385151643 /nfs/dbraw/zinc/15/16/43/385151643.db2.gz HOFPCLKZCUQAQM-MRVPVSSYSA-N 0 1 219.313 2.966 50 0 BFAAMN COC(=O)[C@H](c1ccccc1)N1CCCCCC1 ZINC000061852319 385285536 /nfs/dbraw/zinc/28/55/36/385285536.db2.gz GMVWLPCRWKVKHO-AWEZNQCLSA-N 0 1 247.338 2.777 50 0 BFAAMN Cc1ccc2nc(-c3ccncc3)[nH]c2c1 ZINC000005818456 385789515 /nfs/dbraw/zinc/78/95/15/385789515.db2.gz VSAHWCWASCZTME-UHFFFAOYSA-N 0 1 209.252 2.933 50 0 BFAAMN Cc1n[nH]cc1-c1nc(C2CCCCC2)n[nH]1 ZINC000080041977 386727161 /nfs/dbraw/zinc/72/71/61/386727161.db2.gz MVSAIELRNMAKEB-UHFFFAOYSA-N 0 1 231.303 2.551 50 0 BFAAMN Cc1n[nH]cc1-c1n[nH]c(C2CCCCC2)n1 ZINC000080041977 386727166 /nfs/dbraw/zinc/72/71/66/386727166.db2.gz MVSAIELRNMAKEB-UHFFFAOYSA-N 0 1 231.303 2.551 50 0 BFAAMN CCC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1C(=O)[O-] ZINC000251393270 387042449 /nfs/dbraw/zinc/04/24/49/387042449.db2.gz UMRXNHLOLHXPOS-ZIAGYGMSSA-N 0 1 247.338 2.619 50 0 BFAAMN Cc1noc(C)c1CN1CCC(=C2CC2)CC1 ZINC000575606466 387394903 /nfs/dbraw/zinc/39/49/03/387394903.db2.gz KJWOBEAVDOFEBC-UHFFFAOYSA-N 0 1 232.327 2.978 50 0 BFAAMN CCN(C)[C@H](C)C(=O)c1c[nH]c2ccccc12 ZINC000069418980 387509089 /nfs/dbraw/zinc/50/90/89/387509089.db2.gz YSRZAVPXKGZJCN-SNVBAGLBSA-N 0 1 230.311 2.691 50 0 BFAAMN CCc1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000101480337 387471523 /nfs/dbraw/zinc/47/15/23/387471523.db2.gz XOWULSXUQDMELV-UHFFFAOYSA-N 0 1 220.247 2.588 50 0 BFAAMN Cc1noc(CN2CCC[C@@H]3CCCC[C@@H]32)n1 ZINC000042508615 388096086 /nfs/dbraw/zinc/09/60/86/388096086.db2.gz GOSWMGQZUSIBPG-RYUDHWBXSA-N 0 1 235.331 2.533 50 0 BFAAMN CC[C@](C)(NCCSC)c1nccs1 ZINC000089912628 388372679 /nfs/dbraw/zinc/37/26/79/388372679.db2.gz CVLQEGSWHCAJQG-JTQLQIEISA-N 0 1 230.402 2.721 50 0 BFAAMN Cn1cc([C@H]2CCC[N@H+]2Cc2ccccc2)cn1 ZINC000071799196 388446600 /nfs/dbraw/zinc/44/66/00/388446600.db2.gz BYJRDTHCPBQFKG-OAHLLOKOSA-N 0 1 241.338 2.757 50 0 BFAAMN Cc1nnc(SCC2CCCCC2)[nH]1 ZINC000040487665 388418011 /nfs/dbraw/zinc/41/80/11/388418011.db2.gz BBVLNVCTXUBSOE-UHFFFAOYSA-N 0 1 211.334 2.786 50 0 BFAAMN O=C([O-])CC[N@H+]1CCCC[C@H]1Cc1ccccc1 ZINC000095397878 388765452 /nfs/dbraw/zinc/76/54/52/388765452.db2.gz CUQUKODVZFIOCW-AWEZNQCLSA-N 0 1 247.338 2.558 50 0 BFAAMN Cc1n[nH]cc1[C@H](C)NCc1ccc(F)cc1 ZINC000095427007 388769622 /nfs/dbraw/zinc/76/96/22/388769622.db2.gz SHUVXZZBSOTAME-VIFPVBQESA-N 0 1 233.290 2.708 50 0 BFAAMN c1n[nH]nc1SCCOC1CCCCCC1 ZINC000097014321 388829967 /nfs/dbraw/zinc/82/99/67/388829967.db2.gz ZHSJAAWEMVFZNV-UHFFFAOYSA-N 0 1 241.360 2.636 50 0 BFAAMN c1ccc2c(c1)CCN(Cc1ccncc1)C2 ZINC000023281801 397977791 /nfs/dbraw/zinc/97/77/91/397977791.db2.gz BRIDHXFLMQJVFC-UHFFFAOYSA-N 0 1 224.307 2.640 50 0 BFAAMN CC(C)CNC(=O)c1cn[nH]c1-c1cccs1 ZINC000072329435 167000467 /nfs/dbraw/zinc/00/04/67/167000467.db2.gz FKIDNJCJPLAPKS-UHFFFAOYSA-N 0 1 249.339 2.524 50 0 BFAAMN CCC(=O)C=C(O)c1ccc(C)cc1C ZINC000020375876 168198556 /nfs/dbraw/zinc/19/85/56/168198556.db2.gz NUQLBLXUKNFKGL-UHFFFAOYSA-N 0 1 204.269 2.855 50 0 BFAAMN CCOC(=O)[C@H]1C[C@@H](c2ccccc2)CCC1=O ZINC000038665665 170282108 /nfs/dbraw/zinc/28/21/08/170282108.db2.gz JZNYKTFYDHOKCD-STQMWFEESA-N 0 1 246.306 2.703 50 0 BFAAMN CCP(CC)c1ccc(N(C)C)cc1 ZINC000095908845 170607240 /nfs/dbraw/zinc/60/72/40/170607240.db2.gz FMNOWZMFKYVARU-UHFFFAOYSA-N 0 1 209.273 2.900 50 0 BFAAMN CC[C@@H]1C[N@@H+](CC(=O)[O-])CC[C@H]1c1ccccc1 ZINC000252536136 171077242 /nfs/dbraw/zinc/07/72/42/171077242.db2.gz HQJYPIKIQDVROW-TZMCWYRMSA-N 0 1 247.338 2.587 50 0 BFAAMN CC[C@@](C)(NCCSC)c1nccs1 ZINC000089912629 171175756 /nfs/dbraw/zinc/17/57/56/171175756.db2.gz CVLQEGSWHCAJQG-SNVBAGLBSA-N 0 1 230.402 2.721 50 0 BFAAMN CC[C@H](C(=O)Nc1cccc(Cl)c1)N(C)C ZINC000084718770 171235414 /nfs/dbraw/zinc/23/54/14/171235414.db2.gz RSJVBMNRAOVYCJ-LLVKDONJSA-N 0 1 240.734 2.619 50 0 BFAAMN CC[C@H](C)NC(=O)c1[nH]nc2c1CCCCCC2 ZINC000085951708 171338283 /nfs/dbraw/zinc/33/82/83/171338283.db2.gz CKSPMVOYVWTZSQ-JTQLQIEISA-N 0 1 249.358 2.597 50 0 BFAAMN CC[C@H](C)[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC000002382575 171358385 /nfs/dbraw/zinc/35/83/85/171358385.db2.gz UMCNRCSUWIPPOC-AAEUAGOBSA-N 0 1 235.327 2.618 50 0 BFAAMN CC[C@H](C)[C@H](C)NCc1nc(CC(C)C)no1 ZINC000095986400 171389457 /nfs/dbraw/zinc/38/94/57/171389457.db2.gz JNAZGLGHMJYPTK-QWRGUYRKSA-N 0 1 239.363 2.792 50 0 BFAAMN CCc1noc([C@H](C)N2C[C@H](C)C[C@H](C)C2)n1 ZINC000042651727 172090732 /nfs/dbraw/zinc/09/07/32/172090732.db2.gz GSIOCPGGTNDGHV-AXFHLTTASA-N 0 1 237.347 2.671 50 0 BFAAMN CN(C)C(=O)c1cc(Cl)c2ccccc2c1O ZINC000098016408 172387630 /nfs/dbraw/zinc/38/76/30/172387630.db2.gz JPCSGJHDCQEMFI-UHFFFAOYSA-N 0 1 249.697 2.901 50 0 BFAAMN CN(C)C(=O)c1ccc(Nc2ccncc2)cc1 ZINC000096411817 172390330 /nfs/dbraw/zinc/39/03/30/172390330.db2.gz IJWANAFGWPYVOG-UHFFFAOYSA-N 0 1 241.294 2.527 50 0 BFAAMN CNCc1nc(-c2ccc(C)cc2)oc1C ZINC000021924782 173395845 /nfs/dbraw/zinc/39/58/45/173395845.db2.gz QXGSLPPLBNGQSQ-UHFFFAOYSA-N 0 1 216.284 2.678 50 0 BFAAMN COCCSc1nc(-c2ccc(C)cc2)n[nH]1 ZINC000026197480 174377244 /nfs/dbraw/zinc/37/72/44/174377244.db2.gz IXOSDLWLCHWIRN-UHFFFAOYSA-N 0 1 249.339 2.519 50 0 BFAAMN COc1ccc([C@@H](C)NCc2ccccn2)cc1 ZINC000000385598 175177030 /nfs/dbraw/zinc/17/70/30/175177030.db2.gz JINUFJPBUFJVCR-GFCCVEGCSA-N 0 1 242.322 2.941 50 0 BFAAMN COc1ccc2c(C)c(-c3nc(C)n[nH]3)oc2c1 ZINC000065375172 175203793 /nfs/dbraw/zinc/20/37/93/175203793.db2.gz ZZPKZBDAKVLQFP-UHFFFAOYSA-N 0 1 243.266 2.843 50 0 BFAAMN COc1ccc2c(C)c(-c3n[nH]c(C)n3)oc2c1 ZINC000065375172 175203794 /nfs/dbraw/zinc/20/37/94/175203794.db2.gz ZZPKZBDAKVLQFP-UHFFFAOYSA-N 0 1 243.266 2.843 50 0 BFAAMN COc1cccc([C@@H](C)Sc2c[nH]nn2)c1 ZINC000089905285 175287743 /nfs/dbraw/zinc/28/77/43/175287743.db2.gz JDBLUALIVJKCSC-MRVPVSSYSA-N 0 1 235.312 2.667 50 0 BFAAMN C[C@@H](NC(=O)C(F)(F)Cl)c1ccccc1 ZINC000001396221 175825916 /nfs/dbraw/zinc/82/59/16/175825916.db2.gz UQWXCWQOHMGTKS-SSDOTTSWSA-N 0 1 233.645 2.695 50 0 BFAAMN C[C@@H](c1nc(C2CC2)no1)N1C[C@H](C)C[C@@H](C)C1 ZINC000051159025 176038531 /nfs/dbraw/zinc/03/85/31/176038531.db2.gz SRDITENRFDOUDC-MXWKQRLJSA-N 0 1 249.358 2.986 50 0 BFAAMN OCc1cnc(-c2cc(Cl)cc(Cl)c2)[nH]1 ZINC000038998711 323236378 /nfs/dbraw/zinc/23/63/78/323236378.db2.gz YXDKULBKNLIKFC-UHFFFAOYSA-N 0 1 243.093 2.876 50 0 BFAAMN Cc1cc(CN(C)C[C@@H]2CC=CCC2)no1 ZINC000092254127 488088101 /nfs/dbraw/zinc/08/81/01/488088101.db2.gz OTEVGDCZIRRMGI-GFCCVEGCSA-N 0 1 220.316 2.771 50 0 BFAAMN CC1(C)CN(C(=O)c2cc(C3CC3)[nH]n2)C1(C)C ZINC000080406322 582964237 /nfs/dbraw/zinc/96/42/37/582964237.db2.gz VCJJURFZZWPLDK-UHFFFAOYSA-N 0 1 247.342 2.548 50 0 BFAAMN CCSc1nc2cc(C)c(O)c(C)c2[nH]1 ZINC000005061136 635196647 /nfs/dbraw/zinc/19/66/47/635196647.db2.gz LJOGHDBYTFSVED-UHFFFAOYSA-N 0 1 222.313 2.997 50 0 BFAAMN CC1=C(CN2C[C@@H](O)[C@H](F)C2)C(C)(C)CCC1 ZINC000952967848 644445696 /nfs/dbraw/zinc/44/56/96/644445696.db2.gz DSHLNTGQCIQZGS-CHWSQXEVSA-N 0 1 241.350 2.528 50 0 BFAAMN CC[C@H](c1ncnn1C(C)(C)C)N1CCCC1 ZINC000822667800 968531902 /nfs/dbraw/zinc/53/19/02/968531902.db2.gz MTGRNUJFJWBSNP-LLVKDONJSA-N 0 1 236.363 2.580 50 0 BFAAMN CC[C@@H]1C=CCN1Cc1cccc(OC)c1OC ZINC000952873557 974054987 /nfs/dbraw/zinc/05/49/87/974054987.db2.gz LPFKFQPWIFTKMP-CYBMUJFWSA-N 0 1 247.338 2.854 50 0 BFAAMN Cc1cc2[nH]ncc2cc1Br ZINC000014985785 178276988 /nfs/dbraw/zinc/27/69/88/178276988.db2.gz UTDBMGRTYFPTEC-UHFFFAOYSA-N 0 1 211.062 2.634 50 0 BFAAMN Cc1ccc(-c2noc(CNC(C)C)n2)cc1 ZINC000000564327 178343904 /nfs/dbraw/zinc/34/39/04/178343904.db2.gz XQOSNFJUNZPHAW-UHFFFAOYSA-N 0 1 231.299 2.543 50 0 BFAAMN Cc1ccc(-c2noc([C@H]3CCCCN3)n2)cc1 ZINC000020545465 178344248 /nfs/dbraw/zinc/34/42/48/178344248.db2.gz FLDHDLZFWHEFMY-GFCCVEGCSA-N 0 1 243.310 2.860 50 0 BFAAMN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C ZINC000100070129 178348383 /nfs/dbraw/zinc/34/83/83/178348383.db2.gz VLCSKTBCWYQAQV-UHFFFAOYSA-N 0 1 202.257 2.503 50 0 BFAAMN Fc1ccc(CNCc2cccnc2)cc1 ZINC000000266922 342681634 /nfs/dbraw/zinc/68/16/34/342681634.db2.gz FALPYPALLCTAIS-UHFFFAOYSA-N 0 1 216.259 2.511 50 0 BFAAMN Cc1ccc(CNCc2ccco2)cc1 ZINC000000300135 342682603 /nfs/dbraw/zinc/68/26/03/342682603.db2.gz LTKSRIGURQCUJV-UHFFFAOYSA-N 0 1 201.269 2.878 50 0 BFAAMN CCCCC[C@H](C(=O)OCC)N1CCCCC1 ZINC000096026405 342692784 /nfs/dbraw/zinc/69/27/84/342692784.db2.gz RANWHPOVGAMVND-CYBMUJFWSA-N 0 1 241.375 2.984 50 0 BFAAMN O=C(c1ccc(CN2CC=CC2)cc1)C1CC1 ZINC000002514926 342721979 /nfs/dbraw/zinc/72/19/79/342721979.db2.gz HXXCDAIUBDAOCH-UHFFFAOYSA-N 0 1 227.307 2.651 50 0 BFAAMN C[C@H](Nc1ncnc2[nH]cnc21)c1ccccc1 ZINC000002719610 342792221 /nfs/dbraw/zinc/79/22/21/342792221.db2.gz OPBOKLRORBKBAN-VIFPVBQESA-N 0 1 239.282 2.526 50 0 aggregator BFAAMN CCCCc1c(O)n(-c2ccccc2)[nH]c1=O ZINC000013813248 342872434 /nfs/dbraw/zinc/87/24/34/342872434.db2.gz REOJLIXKJWXUGB-NSHDSACASA-N 0 1 232.283 2.711 50 0 in-man BFAAMN C[C@@H](O)CCc1nc2ccc(Cl)cc2[nH]1 ZINC000026462087 343105701 /nfs/dbraw/zinc/10/57/01/343105701.db2.gz ANEHHLDOZYEWQV-SSDOTTSWSA-N 0 1 224.691 2.530 50 0 BFAAMN Cc1ccc([C@H]2CCC[C@@H]2[N@@H+](C)CC(=O)[O-])cc1 ZINC000262671204 136374574 /nfs/dbraw/zinc/37/45/74/136374574.db2.gz RRXZMDYELSYBEX-KGLIPLIRSA-N 0 1 247.338 2.648 50 0 BFAAMN CCN(Cc1cnn(C)c1)Cc1sccc1C ZINC000065532348 343791075 /nfs/dbraw/zinc/79/10/75/343791075.db2.gz GMEQDEFFJCSOLI-UHFFFAOYSA-N 0 1 249.383 2.812 50 0 BFAAMN Fc1ccc(-c2noc([C@H]3CCCCN3)n2)cc1 ZINC000000324406 344699875 /nfs/dbraw/zinc/69/98/75/344699875.db2.gz ROBHTEFGBHIARN-LLVKDONJSA-N 0 1 247.273 2.690 50 0 BFAAMN CCN(CC)Cc1nc2ccccc2n1CC ZINC000004910970 346255740 /nfs/dbraw/zinc/25/57/40/346255740.db2.gz DKNKJHJGAGAUPN-UHFFFAOYSA-N 0 1 231.343 2.898 50 0 BFAAMN Cc1cccc(C)c1NC(=O)[C@H](C)N1CCCC1 ZINC000000066315 179041930 /nfs/dbraw/zinc/04/19/30/179041930.db2.gz MGBIINXEYXQNSC-ZDUSSCGKSA-N 0 1 246.354 2.726 50 0 BFAAMN Cc1cccc(NCCc2ccncc2C)n1 ZINC000097163395 179146361 /nfs/dbraw/zinc/14/63/61/179146361.db2.gz HUEVCYDBXSVVHW-UHFFFAOYSA-N 0 1 227.311 2.748 50 0 BFAAMN Cc1cccc([C@H]2NCCc3sccc32)n1 ZINC000075172894 179205707 /nfs/dbraw/zinc/20/57/07/179205707.db2.gz 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CCCCCc1n[nH]c(CCc2cccnc2)n1 ZINC000584902718 342714070 /nfs/dbraw/zinc/71/40/70/342714070.db2.gz UWPBBCXEZCEUBJ-UHFFFAOYSA-N 0 1 244.342 2.718 50 0 BFAAMN CCCCCc1nnc(CCc2cccnc2)[nH]1 ZINC000584902718 342714072 /nfs/dbraw/zinc/71/40/72/342714072.db2.gz UWPBBCXEZCEUBJ-UHFFFAOYSA-N 0 1 244.342 2.718 50 0 BFAAMN CC(C)CCn1c(N)nc2ccccc21 ZINC000002568908 342724895 /nfs/dbraw/zinc/72/48/95/342724895.db2.gz MQRMNTLFZVWVHA-UHFFFAOYSA-N 0 1 203.289 2.665 50 0 BFAAMN CCOc1ccccc1CN1CCSCC1 ZINC000004990165 342755952 /nfs/dbraw/zinc/75/59/52/342755952.db2.gz IZJCFGPHHCRWAM-UHFFFAOYSA-N 0 1 237.368 2.634 50 0 BFAAMN C[C@@H](Nc1ncnc2[nH]cnc21)c1ccccc1 ZINC000002719611 342792324 /nfs/dbraw/zinc/79/23/24/342792324.db2.gz OPBOKLRORBKBAN-SECBINFHSA-N 0 1 239.282 2.526 50 0 aggregator BFAAMN Cc1nnc(SCc2cccc(C)c2)[nH]1 ZINC000011702673 342842666 /nfs/dbraw/zinc/84/26/66/342842666.db2.gz RKSMULUAHZZXEN-UHFFFAOYSA-N 0 1 219.313 2.714 50 0 BFAAMN Cc1n[nH]c(SCc2cccc(C)c2)n1 ZINC000011702673 342842667 /nfs/dbraw/zinc/84/26/67/342842667.db2.gz RKSMULUAHZZXEN-UHFFFAOYSA-N 0 1 219.313 2.714 50 0 BFAAMN CSc1ccccc1C(=O)[C@H]1CCCN(C)C1 ZINC000012701568 342856506 /nfs/dbraw/zinc/85/65/06/342856506.db2.gz WGQLHOKXEDSULX-NSHDSACASA-N 0 1 249.379 2.933 50 0 BFAAMN Cc1cc(CN([C@H](C)C(C)C)C2CC2)no1 ZINC000069367765 398329773 /nfs/dbraw/zinc/32/97/73/398329773.db2.gz HHKRTRJDUJFBEX-LLVKDONJSA-N 0 1 222.332 2.992 50 0 BFAAMN O=C([O-])c1cc[nH+]c(NCC2CCCCC2)c1 ZINC000037250520 343341419 /nfs/dbraw/zinc/34/14/19/343341419.db2.gz QYPYRWIEOXAEHX-UHFFFAOYSA-N 0 1 234.299 2.772 50 0 BFAAMN O=c1nc(-c2ccsc2)[nH]c2ccsc21 ZINC000048622938 343395632 /nfs/dbraw/zinc/39/56/32/343395632.db2.gz UIKCOPJSNNRYIY-UHFFFAOYSA-N 0 1 234.305 2.713 50 0 BFAAMN Cc1ccc2nc(-c3cc(N)ccc3O)[nH]c2c1 ZINC000033847620 344971502 /nfs/dbraw/zinc/97/15/02/344971502.db2.gz CGDUUOXKXKSWGT-UHFFFAOYSA-N 0 1 239.278 2.826 50 0 BFAAMN CC(C)(C)C1CCC(N2CCOCC2)CC1 ZINC000000182155 346401993 /nfs/dbraw/zinc/40/19/93/346401993.db2.gz LVMWWXYUBWKBAS-UHFFFAOYSA-N 0 1 225.376 2.924 50 0 BFAAMN Cc1cccc(NC(=O)CN2CCC(C)CC2)c1 ZINC000003538685 179127654 /nfs/dbraw/zinc/12/76/54/179127654.db2.gz TWAAEQMZKFDTCF-UHFFFAOYSA-N 0 1 246.354 2.665 50 0 BFAAMN Cc1ccccc1[C@@H]1C[C@H](C)[N@@H+]([C@@H](C)C(=O)[O-])C1 ZINC000237545537 179332065 /nfs/dbraw/zinc/33/20/65/179332065.db2.gz ISUZEUDDYACWPR-RWMBFGLXSA-N 0 1 247.338 2.646 50 0 BFAAMN Cc1nc(=O)c2sc(-c3ccccc3)cc2[nH]1 ZINC000048603456 180074505 /nfs/dbraw/zinc/07/45/05/180074505.db2.gz MFQLJKGRFRWGCM-UHFFFAOYSA-N 0 1 242.303 2.960 50 0 BFAAMN O=C(c1cc(F)cc(Cl)c1O)C1CC1 ZINC000052068535 350901831 /nfs/dbraw/zinc/90/18/31/350901831.db2.gz DRMMXFSEJOQSSE-UHFFFAOYSA-N 0 1 214.623 2.777 50 0 BFAAMN Clc1ccc(CSc2cn[nH]n2)s1 ZINC000097012140 180580523 /nfs/dbraw/zinc/58/05/23/180580523.db2.gz KMHXVINOXXKIEB-UHFFFAOYSA-N 0 1 231.733 2.812 50 0 BFAAMN CN(Cc1ccoc1)C[C@H]1Cc2ccccc2O1 ZINC000670473333 487535650 /nfs/dbraw/zinc/53/56/50/487535650.db2.gz LFNOWNQBGOSSSM-CQSZACIVSA-N 0 1 243.306 2.715 50 0 BFAAMN Cc1cc(C)cc(NC(=O)CN2CCCCC2)c1 ZINC000000042122 188099057 /nfs/dbraw/zinc/09/90/57/188099057.db2.gz PJQOZOZALUBWGS-UHFFFAOYSA-N 0 1 246.354 2.728 50 0 BFAAMN C1=C[C@@H](Cc2n[nH]c(Cc3ccccc3)n2)CC1 ZINC000065403577 188129661 /nfs/dbraw/zinc/12/96/61/188129661.db2.gz XGOPYCMJBUHMBS-CYBMUJFWSA-N 0 1 239.322 2.904 50 0 BFAAMN C1=C[C@@H](Cc2nc(Cc3ccccc3)n[nH]2)CC1 ZINC000065403577 188129663 /nfs/dbraw/zinc/12/96/63/188129663.db2.gz XGOPYCMJBUHMBS-CYBMUJFWSA-N 0 1 239.322 2.904 50 0 BFAAMN Cc1cc(C)cc(NC(=O)CN2CCC[C@H]2C)c1 ZINC000072293058 188131414 /nfs/dbraw/zinc/13/14/14/188131414.db2.gz URERALBDSJNMNG-CYBMUJFWSA-N 0 1 246.354 2.726 50 0 BFAAMN C(=C/c1ccccc1)\CSc1cn[nH]n1 ZINC000097227369 188148649 /nfs/dbraw/zinc/14/86/49/188148649.db2.gz ASVMKGFBWJSGDB-QPJJXVBHSA-N 0 1 217.297 2.610 50 0 BFAAMN CC[C@@H](Cc1ccc(C)cc1)[N@@H+](C)CCC(=O)[O-] ZINC000212294588 356731533 /nfs/dbraw/zinc/73/15/33/356731533.db2.gz VCYDMBGTTJDGSG-AWEZNQCLSA-N 0 1 249.354 2.723 50 0 BFAAMN CSc1nc(=O)c2sc3ccccc3c2[nH]1 ZINC000006411819 358013254 /nfs/dbraw/zinc/01/32/54/358013254.db2.gz SAEVHGCXEUKUKK-UHFFFAOYSA-N 0 1 248.332 2.860 50 0 BFAAMN Oc1ccc(Cl)c(Br)c1F ZINC000200652174 368397553 /nfs/dbraw/zinc/39/75/53/368397553.db2.gz JQMAPPWTCOOFQB-UHFFFAOYSA-N 0 1 225.444 2.947 50 0 BFAAMN CCCN(CCC)Cc1nc(-c2ccco2)no1 ZINC000065493080 169150848 /nfs/dbraw/zinc/15/08/48/169150848.db2.gz AOCGRMLAPXPPPJ-UHFFFAOYSA-N 0 1 249.314 2.952 50 0 BFAAMN Oc1cc(CN2CCCC2)ccc1Cl ZINC000258200847 183257145 /nfs/dbraw/zinc/25/71/45/183257145.db2.gz VGBLEQHOIKUISB-UHFFFAOYSA-N 0 1 211.692 2.641 50 0 BFAAMN Oc1cc(Cl)cc(Br)c1F ZINC000216701834 183258555 /nfs/dbraw/zinc/25/85/55/183258555.db2.gz NPKWKIGBWZJFJS-UHFFFAOYSA-N 0 1 225.444 2.947 50 0 BFAAMN CCCN1CCC[C@H]1C(=O)OCC(C)(C)CC ZINC000095455091 169199675 /nfs/dbraw/zinc/19/96/75/169199675.db2.gz WMOUBSJQRCZRFD-LBPRGKRZSA-N 0 1 241.375 2.840 50 0 BFAAMN c1ccc(-c2noc([C@H]3CCCCN3)n2)cc1 ZINC000019230856 183385559 /nfs/dbraw/zinc/38/55/59/183385559.db2.gz DELWBQUNMJKVQW-LLVKDONJSA-N 0 1 229.283 2.551 50 0 BFAAMN c1ccc(CC[C@H]2CN(C3CCC3)CCO2)cc1 ZINC000065385444 183394558 /nfs/dbraw/zinc/39/45/58/183394558.db2.gz YYJCOHNMIOFDFL-INIZCTEOSA-N 0 1 245.366 2.873 50 0 BFAAMN CC(C)[C@@H]1C[C@H](C)CC[C@H]1OC1C=CC(=O)O1 ZINC000004114338 384040920 /nfs/dbraw/zinc/04/09/20/384040920.db2.gz CLAZQKKQQKBAAC-GFQSEFKGSA-N 0 1 238.327 2.903 50 0 BFAAMN Cc1cc(C)c(Nc2nnns2)c(C)c1 ZINC000000515497 384321719 /nfs/dbraw/zinc/32/17/19/384321719.db2.gz OUTXHMNRAACFTM-UHFFFAOYSA-N 0 1 220.301 2.602 50 0 BFAAMN CCSCCOc1ccccc1-c1nnc[nH]1 ZINC000097046859 384303305 /nfs/dbraw/zinc/30/33/05/384303305.db2.gz KVUFLHMCJNAMSI-UHFFFAOYSA-N 0 1 249.339 2.604 50 0 BFAAMN FC(F)(F)c1cccc(NN2CCCCC2)n1 ZINC000095081589 384358735 /nfs/dbraw/zinc/35/87/35/384358735.db2.gz PCOPVVZCPUVSKQ-UHFFFAOYSA-N 0 1 245.248 2.913 50 0 BFAAMN Cc1ccc([C@@H]2Cc3[nH]ncc3C(=O)C2)s1 ZINC000095117780 384366456 /nfs/dbraw/zinc/36/64/56/384366456.db2.gz DOVCDGMZQPEKTL-MRVPVSSYSA-N 0 1 232.308 2.692 50 0 BFAAMN O=C1c2cccc3n[nH]c(c32)-c2ccccc21 ZINC000096298875 384450444 /nfs/dbraw/zinc/45/04/44/384450444.db2.gz ACPOUJIDANTYHO-UHFFFAOYSA-N 0 1 220.231 2.774 50 0 world BFAAMN CC(C)CC[N@H+]1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)[O-] ZINC000250596176 384482811 /nfs/dbraw/zinc/48/28/11/384482811.db2.gz NYJQTXUOIFWYGX-XQQFMLRXSA-N 0 1 239.359 2.750 50 0 BFAAMN O=C([O-])C[N@H+]1CCC[C@H]1CCC1CCCCC1 ZINC000238156115 384516576 /nfs/dbraw/zinc/51/65/76/384516576.db2.gz OEQQCDPPRDCYRC-ZDUSSCGKSA-N 0 1 239.359 2.896 50 0 BFAAMN c1cncc([C@H]2CN(CC3CCCC3)CCO2)c1 ZINC000097654020 384539770 /nfs/dbraw/zinc/53/97/70/384539770.db2.gz DRFMBYFSSGDUSP-OAHLLOKOSA-N 0 1 246.354 2.645 50 0 BFAAMN CNc1cc(CN(C)Cc2cccs2)ccn1 ZINC000052720355 384745946 /nfs/dbraw/zinc/74/59/46/384745946.db2.gz CQCVYTHVBIJJNI-UHFFFAOYSA-N 0 1 247.367 2.817 50 0 BFAAMN NCc1cc(-c2cc3ccccc3o2)on1 ZINC000022699173 384769786 /nfs/dbraw/zinc/76/97/86/384769786.db2.gz QUNOAWOVGFEHKB-UHFFFAOYSA-N 0 1 214.224 2.547 50 0 BFAAMN c1ccc(CN2CCc3ncccc3C2)cc1 ZINC000033872402 385270616 /nfs/dbraw/zinc/27/06/16/385270616.db2.gz OGXKXWUYFHASPY-UHFFFAOYSA-N 0 1 224.307 2.640 50 0 BFAAMN CN(C/C=C\c1ccncc1)Cc1ccccn1 ZINC000426170462 386656137 /nfs/dbraw/zinc/65/61/37/386656137.db2.gz PDCDGLOXCJAHTN-PLNGDYQASA-N 0 1 239.322 2.622 50 0 BFAAMN O=C([O-])CC[N@H+]1CCC[C@@H]1CCc1ccccc1 ZINC000238160378 387727738 /nfs/dbraw/zinc/72/77/38/387727738.db2.gz PURSBKOHPOBOAJ-CQSZACIVSA-N 0 1 247.338 2.558 50 0 BFAAMN Clc1ccc2nc(Br)[nH]c2c1 ZINC000149222171 387853771 /nfs/dbraw/zinc/85/37/71/387853771.db2.gz IAEGJEFWTVJXPB-UHFFFAOYSA-N 0 1 231.480 2.979 50 0 BFAAMN Cc1noc([C@H](C)N(C)CC2CCCCC2)n1 ZINC000065575343 388085808 /nfs/dbraw/zinc/08/58/08/388085808.db2.gz DCELEGLMGMCFBY-JTQLQIEISA-N 0 1 237.347 2.951 50 0 BFAAMN Cc1noc(CN2CCC[C@H]3CCCC[C@H]32)n1 ZINC000230057386 388349295 /nfs/dbraw/zinc/34/92/95/388349295.db2.gz GOSWMGQZUSIBPG-VXGBXAGGSA-N 0 1 235.331 2.533 50 0 BFAAMN CC(C)=CC[N@@H+]1CCC[C@@H]1c1cnn(C)c1 ZINC000071797279 388446365 /nfs/dbraw/zinc/44/63/65/388446365.db2.gz NDBXHUUCVRENBE-CYBMUJFWSA-N 0 1 219.332 2.523 50 0 BFAAMN CC(C)CSc1nc(C(C)(C)C)n[nH]1 ZINC000040034460 388412043 /nfs/dbraw/zinc/41/20/43/388412043.db2.gz WVRRCKZKBPVCBH-UHFFFAOYSA-N 0 1 213.350 2.850 50 0 BFAAMN CC(C)CSc1n[nH]c(C(C)(C)C)n1 ZINC000040034460 388412045 /nfs/dbraw/zinc/41/20/45/388412045.db2.gz WVRRCKZKBPVCBH-UHFFFAOYSA-N 0 1 213.350 2.850 50 0 BFAAMN CC[C@H](NC[C@@H]1CC=CCC1)c1noc(C)n1 ZINC000095434077 388771992 /nfs/dbraw/zinc/77/19/92/388771992.db2.gz TWFHNFKRMPQBHT-NEPJUHHUSA-N 0 1 235.331 2.775 50 0 BFAAMN CC[C@H]1CCCCN1c1cc(C(=O)[O-])cc[nH+]1 ZINC000037022846 132343409 /nfs/dbraw/zinc/34/34/09/132343409.db2.gz VVQDHZVYZKKYIF-NSHDSACASA-N 0 1 234.299 2.549 50 0 BFAAMN CCCc1cccc(C[N@H+]2CCC[C@H]2C(=O)[O-])c1 ZINC000263442860 135354488 /nfs/dbraw/zinc/35/44/88/135354488.db2.gz XAXMHEODDFCREF-AWEZNQCLSA-N 0 1 247.338 2.688 50 0 BFAAMN CC(C)N[C@H](c1ccn(C)n1)c1ccc(F)cc1 ZINC000097034836 167134188 /nfs/dbraw/zinc/13/41/88/167134188.db2.gz JTBRTQZDYBURAS-AWEZNQCLSA-N 0 1 247.317 2.647 50 0 BFAAMN CCN[C@@H](c1ccc(F)cc1)c1ccccn1 ZINC000037534491 170147224 /nfs/dbraw/zinc/14/72/24/170147224.db2.gz CUAYFENNZXRDNA-AWEZNQCLSA-N 0 1 230.286 2.920 50 0 BFAAMN CCN[C@@]1(c2cccs2)CCCCC1=O ZINC000056898730 170156347 /nfs/dbraw/zinc/15/63/47/170156347.db2.gz QAXBVGVYDCAVLV-LBPRGKRZSA-N 0 1 223.341 2.696 50 0 in-man BFAAMN CC[C@@H]1C[N@@H+](CC(=O)[O-])CC[C@@H]1c1ccccc1 ZINC000225453905 171077211 /nfs/dbraw/zinc/07/72/11/171077211.db2.gz HQJYPIKIQDVROW-OCCSQVGLSA-N 0 1 247.338 2.587 50 0 BFAAMN CCc1noc([C@H](C)N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000042651729 172091319 /nfs/dbraw/zinc/09/13/19/172091319.db2.gz GSIOCPGGTNDGHV-DCAQKATOSA-N 0 1 237.347 2.671 50 0 BFAAMN COC1CCN(Cc2ccccc2Cl)CC1 ZINC000053906845 174031094 /nfs/dbraw/zinc/03/10/94/174031094.db2.gz NZWDVUXVEVZFJN-UHFFFAOYSA-N 0 1 239.746 2.951 50 0 BFAAMN COc1ccc(-c2csc(CN)n2)cc1C ZINC000003710452 175037859 /nfs/dbraw/zinc/03/78/59/175037859.db2.gz QQHSURXAAVNPKY-UHFFFAOYSA-N 0 1 234.324 2.586 50 0 BFAAMN COc1cccc(CNCc2ccco2)c1 ZINC000000268560 175266246 /nfs/dbraw/zinc/26/62/46/175266246.db2.gz RFNRFMUVTOITLG-UHFFFAOYSA-N 0 1 217.268 2.578 50 0 BFAAMN C[C@@H]1CCCCN1C(=O)c1[nH]nc2ccccc21 ZINC000012525509 176069284 /nfs/dbraw/zinc/06/92/84/176069284.db2.gz IYOLHNHNMZPKQW-SNVBAGLBSA-N 0 1 243.310 2.578 50 0 BFAAMN C[C@@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)CC1 ZINC000065549023 176094909 /nfs/dbraw/zinc/09/49/09/176094909.db2.gz YTGOPHAGXBSSKO-SNVBAGLBSA-N 0 1 247.342 2.549 50 0 BFAAMN C[C@@H]1CCC[C@@H](CC[N@H+]2CCC[C@H]2C(=O)[O-])C1 ZINC000237580625 176118033 /nfs/dbraw/zinc/11/80/33/176118033.db2.gz OMAFQQGOPKTRBJ-AGIUHOORSA-N 0 1 239.359 2.752 50 0 BFAAMN C[C@@H]1C[N@@H+](CCCC(=O)[O-])[C@@H]1c1ccccc1 ZINC000299753678 176288422 /nfs/dbraw/zinc/28/84/22/176288422.db2.gz YYGVVKJGQUULKB-RISCZKNCSA-N 0 1 233.311 2.544 50 0 BFAAMN 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