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)COc1ccc(CN)c(Cl)c1 ZINC000061846704 187323160 /nfs/dbraw/zinc/32/31/60/187323160.db2.gz JXBDWXMCGGTVIE-UHFFFAOYSA-N 0 3 213.708 2.834 50 0 BFAAHN CC(=O)OC[C@@H](c1ccccc1)N1CCCCC1 ZINC000096026406 342692873 /nfs/dbraw/zinc/69/28/73/342692873.db2.gz FJAWZGBBEDGYAC-HNNXBMFYSA-N 0 3 247.338 2.777 50 0 BFAAHN CN(C)Cc1ccccc1[C@@H](O)c1ccccc1 ZINC000003683801 342736574 /nfs/dbraw/zinc/73/65/74/342736574.db2.gz OBNXQHGFWUMHCO-INIZCTEOSA-N 0 3 241.334 2.830 50 0 BFAAHN CSc1ccccc1NC1CCN(C)CC1 ZINC000003684429 342736619 /nfs/dbraw/zinc/73/66/19/342736619.db2.gz MOZRVWGRGOPOEA-UHFFFAOYSA-N 0 3 236.384 2.915 50 0 BFAAHN CC[C@@H](C)NCC(=O)Nc1cccc(C)c1C ZINC000003887676 342739079 /nfs/dbraw/zinc/73/90/79/342739079.db2.gz PGBFKDCLSYFTAW-LLVKDONJSA-N 0 3 234.343 2.630 50 0 BFAAHN Cc1cc(CN[C@@H]2CCC23CCCC3)on1 ZINC000189113339 346859634 /nfs/dbraw/zinc/85/96/34/346859634.db2.gz IWLDMABZMMNTPX-GFCCVEGCSA-N 0 3 220.316 2.795 50 0 BFAAHN C[C@@H](O)CNCc1ccc(-c2ccccc2F)o1 ZINC000004942853 342754722 /nfs/dbraw/zinc/75/47/22/342754722.db2.gz JBHGUYDBUZYYQD-SNVBAGLBSA-N 0 3 249.285 2.556 50 0 BFAAHN N[C@H](c1cccnc1)c1ccccc1Cl ZINC000008699692 342802531 /nfs/dbraw/zinc/80/25/31/342802531.db2.gz WBLBPHHLMGWQCM-GFCCVEGCSA-N 0 3 218.687 2.783 50 0 BFAAHN N[C@@H](COc1ccccc1)c1ccccc1 ZINC000013529794 342867154 /nfs/dbraw/zinc/86/71/54/342867154.db2.gz VPMNXCAPTJKWHO-AWEZNQCLSA-N 0 3 213.280 2.765 50 0 BFAAHN CCN1CCC[C@H](OC(=O)Nc2ccccc2)C1 ZINC000000497472 346885144 /nfs/dbraw/zinc/88/51/44/346885144.db2.gz YCZFJKXCQJCNHN-ZDUSSCGKSA-N 0 3 248.326 2.719 50 0 BFAAHN C[C@H]([C@H](C)NCc1ccsc1)n1cccn1 ZINC000069368689 398329722 /nfs/dbraw/zinc/32/97/22/398329722.db2.gz ZDFDIQXPSLXFRU-WDEREUQCSA-N 0 3 235.356 2.684 50 0 BFAAHN Cc1cnn([C@H](C)[C@@H](C)NCc2ccsc2)c1 ZINC000069491599 398330118 /nfs/dbraw/zinc/33/01/18/398330118.db2.gz AZPUCFRNCFLPBT-VXGBXAGGSA-N 0 3 249.383 2.992 50 0 BFAAHN CC[C@@H](C)[C@@H](N)c1nc2ccccc2[nH]1 ZINC000019266441 342944905 /nfs/dbraw/zinc/94/49/05/342944905.db2.gz XZPXJYCEDOOLIW-LDYMZIIASA-N 0 3 203.289 2.609 50 0 BFAAHN C/C(=C\c1ccccc1)CN(C)CCN(C)C ZINC000019633085 342952875 /nfs/dbraw/zinc/95/28/75/342952875.db2.gz HUDDLZLXYHUOSJ-WYMLVPIESA-N 0 3 232.371 2.583 50 0 BFAAHN Clc1ccc(N[C@H]2CN3CCC2CC3)cc1 ZINC000020440912 342985389 /nfs/dbraw/zinc/98/53/89/342985389.db2.gz RIFXOUKYPKYPOH-ZDUSSCGKSA-N 0 3 236.746 2.846 50 0 BFAAHN CN(CCc1ccccc1)Cc1ccncc1 ZINC000023281534 343063426 /nfs/dbraw/zinc/06/34/26/343063426.db2.gz WJRJNJODLANZRA-UHFFFAOYSA-N 0 3 226.323 2.756 50 0 BFAAHN CC(C)Cn1c2ccccc2nc1[C@@H](C)N ZINC000019734276 187252472 /nfs/dbraw/zinc/25/24/72/187252472.db2.gz PBAFBSWGOGHJFY-SNVBAGLBSA-N 0 3 217.316 2.712 50 0 BFAAHN CN(CCc1ccccc1)Cc1ccccn1 ZINC000000214329 343269553 /nfs/dbraw/zinc/26/95/53/343269553.db2.gz RFMYRTGCYHJWNK-UHFFFAOYSA-N 0 3 226.323 2.756 50 0 BFAAHN Clc1ccc([C@H]2CNCCO2)cc1Cl ZINC000037405149 343344656 /nfs/dbraw/zinc/34/46/56/343344656.db2.gz DGBGARGNACEMSA-SNVBAGLBSA-N 0 3 232.110 2.654 50 0 BFAAHN CCCC[C@H](CC)COCCN(C)C ZINC000096180986 344368816 /nfs/dbraw/zinc/36/88/16/344368816.db2.gz WRQNTWCWUXLGFF-LBPRGKRZSA-N 0 3 201.354 2.781 50 0 BFAAHN CCN(CC)C[C@H]1OCCc2ccccc21 ZINC000000207125 344638581 /nfs/dbraw/zinc/63/85/81/344638581.db2.gz CUFMUOINXASFGE-CQSZACIVSA-N 0 3 219.328 2.642 50 0 BFAAHN CCN(C)Cc1cc(=O)oc2cc(C)ccc12 ZINC000077242000 537941284 /nfs/dbraw/zinc/94/12/84/537941284.db2.gz BETNJQYZWARQSO-UHFFFAOYSA-N 0 3 231.295 2.553 50 0 BFAAHN Cc1cccc(C)c1NC(=O)CNC(C)(C)C ZINC000016473489 179041128 /nfs/dbraw/zinc/04/11/28/179041128.db2.gz TXSZCDHFLZBOBA-UHFFFAOYSA-N 0 3 234.343 2.630 50 0 BFAAHN Cc1cccc(C)c1OCCN1CCCC1 ZINC000004989853 179046711 /nfs/dbraw/zinc/04/67/11/179046711.db2.gz HYNFCHUIEIVIAO-UHFFFAOYSA-N 0 3 219.328 2.778 50 0 BFAAHN Cc1cccc(CN2CCC([C@@H](C)O)CC2)c1 ZINC000078643131 179073632 /nfs/dbraw/zinc/07/36/32/179073632.db2.gz DIOBXBIKTPJITP-CYBMUJFWSA-N 0 3 233.355 2.588 50 0 BFAAHN Cc1cccc(NC(=O)CN2[C@H](C)CC[C@H]2C)c1 ZINC000120131490 179127446 /nfs/dbraw/zinc/12/74/46/179127446.db2.gz JUXLVTRBXCBTHN-CHWSQXEVSA-N 0 3 246.354 2.806 50 0 BFAAHN Cc1cccc([C@@H](O)CN[C@H](C)c2ccco2)c1 ZINC000090520862 179187639 /nfs/dbraw/zinc/18/76/39/179187639.db2.gz IDBIVWJNBLPDNG-OCCSQVGLSA-N 0 3 245.322 2.972 50 0 BFAAHN CN(C)CCOc1cc(Cl)cc(Cl)c1 ZINC000004110285 347652501 /nfs/dbraw/zinc/65/25/01/347652501.db2.gz ACZZLCHXEZHZRO-UHFFFAOYSA-N 0 3 234.126 2.934 50 0 BFAAHN Cc1n[nH]cc1CN[C@@H](C)c1ccccc1C ZINC000037878786 179338470 /nfs/dbraw/zinc/33/84/70/179338470.db2.gz BIMLXZQAGWDUMP-LBPRGKRZSA-N 0 3 229.327 2.877 50 0 BFAAHN CC/C=C\CCN1CCN(CC(C)C)CC1 ZINC000342271125 350037349 /nfs/dbraw/zinc/03/73/49/350037349.db2.gz HIMVKZWIDJPFNF-WAYWQWQTSA-N 0 3 224.392 2.616 50 0 BFAAHN CCN(CC)Cc1cnn(-c2ccccc2)c1 ZINC000040024168 350349106 /nfs/dbraw/zinc/34/91/06/350349106.db2.gz ZQJWTAIMYCCMAA-UHFFFAOYSA-N 0 3 229.327 2.714 50 0 BFAAHN COc1cccc(-c2ccc(CN)s2)c1OC ZINC000212978851 538092674 /nfs/dbraw/zinc/09/26/74/538092674.db2.gz SEKMUCUXWPKKLZ-UHFFFAOYSA-N 0 3 249.335 2.891 50 0 BFAAHN CCc1nc(C)c([C@@H](C)N(C)CCOC)s1 ZINC000076040334 362957181 /nfs/dbraw/zinc/95/71/81/362957181.db2.gz RUDJXWYCDLNTSP-SNVBAGLBSA-N 0 3 242.388 2.653 50 0 BFAAHN C[C@H](N[C@@H]1[C@@H]2CCO[C@@H]2C12CCC2)c1ccco1 ZINC000134791544 191108730 /nfs/dbraw/zinc/10/87/30/191108730.db2.gz LCUZRMXNMSDHLH-VTPLQMEGSA-N 0 3 247.338 2.888 50 0 BFAAHN CC(C)[C@H](C)N(C)Cc1nnc(-c2ccco2)o1 ZINC000044917969 352496722 /nfs/dbraw/zinc/49/67/22/352496722.db2.gz OUPOPPYQEAPLFW-JTQLQIEISA-N 0 3 249.314 2.806 50 0 BFAAHN CC(C)CC[C@H]1CCCN1Cc1c[nH]cn1 ZINC000093845064 352729752 /nfs/dbraw/zinc/72/97/52/352729752.db2.gz ZLHPKLVCWVLOIK-CYBMUJFWSA-N 0 3 221.348 2.810 50 0 BFAAHN C(=C/c1ccccc1)\CNCc1cccnc1 ZINC000004450510 188276235 /nfs/dbraw/zinc/27/62/35/188276235.db2.gz GLJKRLDTIUUHAT-XBXARRHUSA-N 0 3 224.307 2.885 50 0 BFAAHN COc1ccc(CN2CCC[C@@H](C)C2)cc1OC ZINC000004988908 188276663 /nfs/dbraw/zinc/27/66/63/188276663.db2.gz KRJUFUUNGOOPIN-GFCCVEGCSA-N 0 3 249.354 2.936 50 0 BFAAHN Fc1ccccc1OCCN1CCCCC1 ZINC000004989931 181014631 /nfs/dbraw/zinc/01/46/31/181014631.db2.gz MUBKBIGCRROAOW-UHFFFAOYSA-N 0 3 223.291 2.690 50 0 BFAAHN CN(CCc1ccccn1)Cc1ccsc1 ZINC000000210501 356951587 /nfs/dbraw/zinc/95/15/87/356951587.db2.gz AAVQIIABGQQNCP-UHFFFAOYSA-N 0 3 232.352 2.818 50 0 BFAAHN CCC(C)(C)NCc1c(F)cncc1F ZINC000685946567 538885874 /nfs/dbraw/zinc/88/58/74/538885874.db2.gz SSBJIPSZZVXRLO-UHFFFAOYSA-N 0 3 214.259 2.638 50 0 BFAAHN Fc1ccccc1CN[C@H]1CCCc2cn[nH]c21 ZINC000095967406 360341158 /nfs/dbraw/zinc/34/11/58/360341158.db2.gz DTIUGVKKTSVUKO-ZDUSSCGKSA-N 0 3 245.301 2.716 50 0 BFAAHN NC1(c2c(Cl)cccc2Cl)CC1 ZINC000034963515 181331945 /nfs/dbraw/zinc/33/19/45/181331945.db2.gz KJPZICKCPVBIOB-UHFFFAOYSA-N 0 3 202.084 2.941 50 0 BFAAHN CCSC[C@H](C)NCc1cc(C2CC2)n[nH]1 ZINC000584889805 369037157 /nfs/dbraw/zinc/03/71/57/369037157.db2.gz AGOVBKVXABLDTC-VIFPVBQESA-N 0 3 239.388 2.518 50 0 BFAAHN NCc1cccc(NC(=O)C2CCCCC2)c1 ZINC000022146782 181489494 /nfs/dbraw/zinc/48/94/94/181489494.db2.gz OUEYQGRNUFTRME-UHFFFAOYSA-N 0 3 232.327 2.664 50 0 BFAAHN CNC1(C(=O)c2ccccc2C)CCCC1 ZINC000096027417 371378814 /nfs/dbraw/zinc/37/88/14/371378814.db2.gz RAVXODZWUMHLDY-UHFFFAOYSA-N 0 3 217.312 2.710 50 0 BFAAHN COc1ccc(C(=O)C(C)(C)NC(C)C)cc1 ZINC000096027075 371380865 /nfs/dbraw/zinc/38/08/65/371380865.db2.gz AHLVEEBAPVCLEK-UHFFFAOYSA-N 0 3 235.327 2.655 50 0 BFAAHN CCN1CCC[C@@H]1c1ccc(OC)cc1OC ZINC000057621220 371877203 /nfs/dbraw/zinc/87/72/03/371877203.db2.gz KYEJFWGGZLUSEC-CYBMUJFWSA-N 0 3 235.327 2.861 50 0 BFAAHN OC[C@@H]1CCCCN1Cc1ccccc1Cl ZINC000016514158 183116218 /nfs/dbraw/zinc/11/62/18/183116218.db2.gz HUSSNDHWKHHJRC-LBPRGKRZSA-N 0 3 239.746 2.687 50 0 BFAAHN CCCC[C@H](N)c1nc2ccccc2[nH]1 ZINC000017043752 169008776 /nfs/dbraw/zinc/00/87/76/169008776.db2.gz UJHPABYZJRSRMS-VIFPVBQESA-N 0 3 203.289 2.753 50 0 BFAAHN CCCC[C@H]1CCC[C@H]1NCc1ncc[nH]1 ZINC000066593842 169013942 /nfs/dbraw/zinc/01/39/42/169013942.db2.gz OKKWPXHQFUVSCT-NWDGAFQWSA-N 0 3 221.348 2.858 50 0 BFAAHN OC[C@H](N[C@@H]1C=CCCC1)c1cccc(F)c1 ZINC000240934453 183140528 /nfs/dbraw/zinc/14/05/28/183140528.db2.gz JCEQWVHDQXCODB-KGLIPLIRSA-N 0 3 235.302 2.557 50 0 BFAAHN OC[C@H](N[C@H]1C=CCCC1)c1cccc(F)c1 ZINC000240934452 183141155 /nfs/dbraw/zinc/14/11/55/183141155.db2.gz JCEQWVHDQXCODB-KBPBESRZSA-N 0 3 235.302 2.557 50 0 BFAAHN O[C@@H](CNCc1ccccc1F)c1ccccc1 ZINC000019871972 183179915 /nfs/dbraw/zinc/17/99/15/183179915.db2.gz FBMPFYHLTUGIMG-HNNXBMFYSA-N 0 3 245.297 2.649 50 0 BFAAHN O[C@@H]1CCCC[C@H]1NCc1ccc(Cl)s1 ZINC000051993567 183190114 /nfs/dbraw/zinc/19/01/14/183190114.db2.gz FYANXEZERPROBK-NXEZZACHSA-N 0 3 245.775 2.795 50 0 BFAAHN CCCN(C)Cc1cccc(OC)c1OC ZINC000040540117 169080456 /nfs/dbraw/zinc/08/04/56/169080456.db2.gz TYWVAXGZTACNNX-UHFFFAOYSA-N 0 3 223.316 2.546 50 0 BFAAHN O[C@H](CNCc1ccccc1F)c1ccccc1 ZINC000019871974 183223634 /nfs/dbraw/zinc/22/36/34/183223634.db2.gz FBMPFYHLTUGIMG-OAHLLOKOSA-N 0 3 245.297 2.649 50 0 BFAAHN O[C@H](CNCc1cccs1)c1ccccc1 ZINC000019735702 183224017 /nfs/dbraw/zinc/22/40/17/183224017.db2.gz QZCQMSVDIPEADQ-CYBMUJFWSA-N 0 3 233.336 2.571 50 0 BFAAHN Oc1ccc(CN2CCc3ccccc3C2)cc1 ZINC000000238864 183269735 /nfs/dbraw/zinc/26/97/35/183269735.db2.gz INQGOEXXFRCTEG-UHFFFAOYSA-N 0 3 239.318 2.951 50 0 BFAAHN CCCN(CCC)c1ccccc1CN ZINC000020075562 169153803 /nfs/dbraw/zinc/15/38/03/169153803.db2.gz GDBFJUXFXKOKBL-UHFFFAOYSA-N 0 3 206.333 2.772 50 0 BFAAHN CCCOc1cccc(CNC2CC2)c1 ZINC000020924971 169325508 /nfs/dbraw/zinc/32/55/08/169325508.db2.gz KTZUMNHWYAODFK-UHFFFAOYSA-N 0 3 205.301 2.727 50 0 BFAAHN C[C@@H](N)c1ccc(Br)cc1F ZINC000035090679 383827591 /nfs/dbraw/zinc/82/75/91/383827591.db2.gz BRPFKIPSXUHGSH-RXMQYKEDSA-N 0 3 218.069 2.608 50 0 BFAAHN C[C@@H](N[C@@H](C)c1cccnc1)[C@@H](C)n1cccn1 ZINC000071882017 383818713 /nfs/dbraw/zinc/81/87/13/383818713.db2.gz LHOOIZHSCOFMLQ-FRRDWIJNSA-N 0 3 244.342 2.578 50 0 BFAAHN NCc1ccc(OCc2ccccc2)cc1F ZINC000087542592 383851770 /nfs/dbraw/zinc/85/17/70/383851770.db2.gz CLEDXWAHUCTSDN-UHFFFAOYSA-N 0 3 231.270 2.863 50 0 BFAAHN C[C@H](NCc1ccncc1)c1ccccc1 ZINC000000570730 383875430 /nfs/dbraw/zinc/87/54/30/383875430.db2.gz RRAGLXJZCODDRE-LBPRGKRZSA-N 0 3 212.296 2.932 50 0 BFAAHN CCOCCN[C@@H](C)c1ccccc1C ZINC000035151225 383832927 /nfs/dbraw/zinc/83/29/27/383832927.db2.gz MGCZPGAJFUMHRE-LBPRGKRZSA-N 0 3 207.317 2.682 50 0 BFAAHN CN(C)CCOc1cccc2ccccc21 ZINC000002518841 383968192 /nfs/dbraw/zinc/96/81/92/383968192.db2.gz VWPBKUKQUUEARZ-UHFFFAOYSA-N 0 3 215.296 2.780 50 0 BFAAHN CCN(C)[C@H]1CCCc2nc(C)sc21 ZINC000089960842 384016607 /nfs/dbraw/zinc/01/66/07/384016607.db2.gz UTPAMPCZUPJVAO-JTQLQIEISA-N 0 3 210.346 2.781 50 0 BFAAHN c1cc(N2CCNCC2)ccc1C1CCCC1 ZINC000000347558 384098669 /nfs/dbraw/zinc/09/86/69/384098669.db2.gz SSBPRECIASNPRL-UHFFFAOYSA-N 0 3 230.355 2.754 50 0 BFAAHN c1cc2c([nH]1)CCN(Cc1ccccc1)C2 ZINC000006658172 384160739 /nfs/dbraw/zinc/16/07/39/384160739.db2.gz RRLDTKNWNRBUBK-UHFFFAOYSA-N 0 3 212.296 2.573 50 0 BFAAHN NCc1cc(COc2ccccc2)cs1 ZINC000016943261 384472882 /nfs/dbraw/zinc/47/28/82/384472882.db2.gz VZQAPXJGWQUIMY-UHFFFAOYSA-N 0 3 219.309 2.786 50 0 BFAAHN CC[C@@H](NCCOC)c1ccc(F)cc1 ZINC000019881481 384548817 /nfs/dbraw/zinc/54/88/17/384548817.db2.gz NRMPIKMOFWYKBJ-GFCCVEGCSA-N 0 3 211.280 2.513 50 0 BFAAHN C[C@@H](NC1CC1)c1ccc2c(c1)OCCCO2 ZINC000021954977 384709797 /nfs/dbraw/zinc/70/97/97/384709797.db2.gz JMPGCBMWWPRJQS-SNVBAGLBSA-N 0 3 233.311 2.661 50 0 BFAAHN Cc1ccc(C(=O)Nc2cccc(CN)c2)cc1 ZINC000021964273 384711705 /nfs/dbraw/zinc/71/17/05/384711705.db2.gz YKZCQDGPRHPUFN-UHFFFAOYSA-N 0 3 240.306 2.706 50 0 BFAAHN c1ccc(OCCOCCN2CCCCC2)cc1 ZINC000005684297 384767538 /nfs/dbraw/zinc/76/75/38/384767538.db2.gz COHUDRJFHWOFKC-UHFFFAOYSA-N 0 3 249.354 2.568 50 0 BFAAHN c1coc(CN[C@@H](Cc2ccccn2)C2CC2)c1 ZINC000152053582 385152305 /nfs/dbraw/zinc/15/23/05/385152305.db2.gz YVSOUGBXEQIIGQ-HNNXBMFYSA-N 0 3 242.322 2.786 50 0 BFAAHN COC[C@H](NC[C@@H]1CCCCO1)c1ccccc1 ZINC000096491347 385227099 /nfs/dbraw/zinc/22/70/99/385227099.db2.gz VVAMPJACESOZFF-GJZGRUSLSA-N 0 3 249.354 2.533 50 0 BFAAHN c1nc(CN2CCC[C@H]2Cc2ccccc2)c[nH]1 ZINC000179901542 385206076 /nfs/dbraw/zinc/20/60/76/385206076.db2.gz WTFJYPNONRORIX-HNNXBMFYSA-N 0 3 241.338 2.617 50 0 BFAAHN Fc1cccc(CN[C@@H]2CCCSC2)c1F ZINC000098018525 385358108 /nfs/dbraw/zinc/35/81/08/385358108.db2.gz YOUVLCFJCVVLNP-SNVBAGLBSA-N 0 3 243.322 2.950 50 0 BFAAHN Cc1nc(CN2C[C@@H]3CCC[C@H]3C2)sc1C ZINC000089559449 387178597 /nfs/dbraw/zinc/17/85/97/387178597.db2.gz UQAPDEFUTNDRQI-RYUDHWBXSA-N 0 3 236.384 2.992 50 0 BFAAHN CCn1ncc(CN(C)C[C@@H]2CC=CCC2)c1C ZINC000426527921 387578377 /nfs/dbraw/zinc/57/83/77/387578377.db2.gz OJCULMOTMQYOTK-CQSZACIVSA-N 0 3 247.386 3.000 50 0 BFAAHN C[C@H](NCCSC(C)(C)C)c1cnn(C)c1 ZINC000089516302 388068004 /nfs/dbraw/zinc/06/80/04/388068004.db2.gz XFCZNLQQLDVHJK-JTQLQIEISA-N 0 3 241.404 2.602 50 0 BFAAHN CC[C@H](N)C(=O)Nc1ccc2ccccc2c1 ZINC000037014763 388084938 /nfs/dbraw/zinc/08/49/38/388084938.db2.gz XCEPZBLMRFFFBC-ZDUSSCGKSA-N 0 3 228.295 2.516 50 0 BFAAHN CC(C)CC(C)(C)CNCc1cc[nH]n1 ZINC000089802389 388367875 /nfs/dbraw/zinc/36/78/75/388367875.db2.gz XAVILTRANYYHJQ-UHFFFAOYSA-N 0 3 209.337 2.572 50 0 BFAAHN CCN(CC)CC(C)N=Nc1ccccc1 ZINC000254823456 388370763 /nfs/dbraw/zinc/37/07/63/388370763.db2.gz SHBRHXIRAAZLAA-UHFFFAOYSA-N 0 3 219.332 2.816 50 0 BFAAHN CN(C)c1cccc(CN(C)CCCF)c1 ZINC000089922761 388372663 /nfs/dbraw/zinc/37/26/63/388372663.db2.gz OWVVOXWEXKOMRB-UHFFFAOYSA-N 0 3 224.323 2.544 50 0 BFAAHN Cc1ccoc1[C@H](C)NC[C@@H](O)CC(C)C ZINC000090061978 388386750 /nfs/dbraw/zinc/38/67/50/388386750.db2.gz FOFQWNZGXXGCLW-RYUDHWBXSA-N 0 3 225.332 2.646 50 0 BFAAHN Cc1cnn([C@H](C)[C@@H](C)NCc2ccco2)c1 ZINC000069565204 388420655 /nfs/dbraw/zinc/42/06/55/388420655.db2.gz 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0 biogenic BFAAHN COc1cccc(-c2ccc(F)c(CN)c2)c1 ZINC000014629083 175234301 /nfs/dbraw/zinc/23/43/01/175234301.db2.gz AUAPOIBKSZSRIJ-UHFFFAOYSA-N 0 3 231.270 2.960 50 0 BFAAHN COc1cccc(CN2CCC[C@@H](C)C2)c1OC ZINC000004987316 175258983 /nfs/dbraw/zinc/25/89/83/175258983.db2.gz GIURJLDTTGIUTP-GFCCVEGCSA-N 0 3 249.354 2.936 50 0 BFAAHN COc1ccccc1CN1CCC(C)CC1 ZINC000004691441 175326424 /nfs/dbraw/zinc/32/64/24/175326424.db2.gz KTZSYMHGXWYJFL-UHFFFAOYSA-N 0 3 219.328 2.927 50 0 BFAAHN COc1ccccc1CN[C@H]1CSC[C@@H]1C ZINC000285619895 175331780 /nfs/dbraw/zinc/33/17/80/175331780.db2.gz WJMXDLUBPZYMDJ-JQWIXIFHSA-N 0 3 237.368 2.536 50 0 BFAAHN COc1ccccc1CN[C@H]1CCCC[C@@H]1OC ZINC000004952864 175331784 /nfs/dbraw/zinc/33/17/84/175331784.db2.gz WIYJMEIIKKRJEO-ZFWWWQNUSA-N 0 3 249.354 2.742 50 0 BFAAHN C[C@@H](c1ccccn1)N1CCCSCC1 ZINC000089980125 176027829 /nfs/dbraw/zinc/02/78/29/176027829.db2.gz RYXPKUSEMRRTMR-NSHDSACASA-N 0 3 222.357 2.582 50 0 BFAAHN C[C@@H]1CC(C)(C)CC[C@H]1NCc1ncc[nH]1 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/nfs/dbraw/zinc/55/17/41/527551741.db2.gz WNLKNHCFOROKBS-UHFFFAOYSA-N 0 3 247.363 2.743 50 0 BFAAHN CCOc1cccc(CNCc2ccncc2)c1 ZINC000002874620 535460126 /nfs/dbraw/zinc/46/01/26/535460126.db2.gz OVXBSEPXRKWKFP-UHFFFAOYSA-N 0 3 242.322 2.770 50 0 BFAAHN C/C=C/c1nc(-c2ccc(CN(C)C)cc2)no1 ZINC000685943133 537932814 /nfs/dbraw/zinc/93/28/14/537932814.db2.gz DMLVXOJEOHXMNZ-SNAWJCMRSA-N 0 3 243.310 2.831 50 0 BFAAHN CC1(C)[C@H](NCc2cc[nH]n2)[C@@H]2CCCC[C@@H]21 ZINC000863983665 589333093 /nfs/dbraw/zinc/33/30/93/589333093.db2.gz LUJXWTFWXUNWIH-FRRDWIJNSA-N 0 3 233.359 2.714 50 0 BFAAHN CCc1nccn1C[C@H](C)N(C)Cc1ccco1 ZINC001506420594 988777029 /nfs/dbraw/zinc/77/70/29/988777029.db2.gz LHHSBWIJCRZXDF-LBPRGKRZSA-N 0 3 247.342 2.559 50 0 BFAAHN Clc1ccc(CNC[C@@H]2CCCO2)cc1 ZINC000000286315 342682296 /nfs/dbraw/zinc/68/22/96/342682296.db2.gz SDLUZQHCUUASSV-LBPRGKRZSA-N 0 3 225.719 2.609 50 0 BFAAHN Fc1ccc2c(c1)c1c3n2CCN[C@@H]3CCC1 ZINC000000365765 342685141 /nfs/dbraw/zinc/68/51/41/342685141.db2.gz 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CC1(C)CO[C@H](c2cccc(Cl)c2)CN1 ZINC000011803237 342843474 /nfs/dbraw/zinc/84/34/74/342843474.db2.gz OFJQFAKNSFCCTE-NSHDSACASA-N 0 3 225.719 2.780 50 0 BFAAHN Cc1ccc2c(c1)CCN[C@H]2c1cccnc1 ZINC000011570856 342841594 /nfs/dbraw/zinc/84/15/94/342841594.db2.gz HVBZJBXAUXQXLL-HNNXBMFYSA-N 0 3 224.307 2.625 50 0 BFAAHN Clc1ccc(-c2onc3c2CNCC3)cc1 ZINC000019723233 342954610 /nfs/dbraw/zinc/95/46/10/342954610.db2.gz JFRAALNKVZBHOQ-UHFFFAOYSA-N 0 3 234.686 2.641 50 0 BFAAHN CC(C)Cn1c2ccccc2nc1[C@H](C)N ZINC000019734277 342955336 /nfs/dbraw/zinc/95/53/36/342955336.db2.gz PBAFBSWGOGHJFY-JTQLQIEISA-N 0 3 217.316 2.712 50 0 BFAAHN C[C@H](C(=O)Nc1ccccc1)N1CCCCCC1 ZINC000013074181 346919871 /nfs/dbraw/zinc/91/98/71/346919871.db2.gz PMQSURAIUJQRHO-CYBMUJFWSA-N 0 3 246.354 2.890 50 0 BFAAHN Cc1cc(C)cc(Oc2cc(CN)ccn2)c1 ZINC000022213200 343044398 /nfs/dbraw/zinc/04/43/98/343044398.db2.gz YHLSKGIRYOOQRA-UHFFFAOYSA-N 0 3 228.295 2.949 50 0 BFAAHN c1coc(CN[C@H]2CCc3ccccc3C2)c1 ZINC000023283423 343063115 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/nfs/dbraw/zinc/08/45/99/178084599.db2.gz MNBWHYPSDAVXDV-HNNXBMFYSA-N 0 3 249.329 2.747 50 0 BFAAHN Cc1cc(F)ccc1CN1CC[C@@]2(CCOC2)C1 ZINC000093820416 178086323 /nfs/dbraw/zinc/08/63/23/178086323.db2.gz MNBWHYPSDAVXDV-OAHLLOKOSA-N 0 3 249.329 2.747 50 0 BFAAHN Cc1cc(N)nc(N[C@@H](C)c2ccccc2)n1 ZINC000084506380 178110202 /nfs/dbraw/zinc/11/02/02/178110202.db2.gz YXPFYNUPOHWRPN-JTQLQIEISA-N 0 3 228.299 2.540 50 0 BFAAHN CCN(Cc1ccc(F)cc1F)C(C)(C)CO ZINC000097096339 398225021 /nfs/dbraw/zinc/22/50/21/398225021.db2.gz CBCGCBOSDODVGA-UHFFFAOYSA-N 0 3 243.297 2.558 50 0 BFAAHN Cc1cc(OCCN(C)C)ccc1Cl ZINC000004906614 178211610 /nfs/dbraw/zinc/21/16/10/178211610.db2.gz DOIVBEGLEZFJRU-UHFFFAOYSA-N 0 3 213.708 2.589 50 0 BFAAHN Cc1cc([C@H](C)NCCc2ccnn2C)c(C)o1 ZINC000225558673 178248198 /nfs/dbraw/zinc/24/81/98/178248198.db2.gz LRVVTFJHOJXLJN-NSHDSACASA-N 0 3 247.342 2.523 50 0 BFAAHN Cc1ccc(-c2nn3ccnc4[n-][nH+]cc2c43)cc1 ZINC000071289301 178339577 /nfs/dbraw/zinc/33/95/77/178339577.db2.gz 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/nfs/dbraw/zinc/94/72/23/342947223.db2.gz FPGFMLPVJFJXNM-HNNXBMFYSA-N 0 3 243.306 2.683 50 0 BFAAHN N[C@@H](c1ccccc1)c1ccccc1F ZINC000019421174 342948234 /nfs/dbraw/zinc/94/82/34/342948234.db2.gz MSFUBUYLKQNVJI-ZDUSSCGKSA-N 0 3 201.244 2.874 50 0 BFAAHN CC(C)C[C@H](N)c1nc2ccccc2n1C ZINC000019734955 342955479 /nfs/dbraw/zinc/95/54/79/342955479.db2.gz SGSHVKLMBDWCDI-JTQLQIEISA-N 0 3 217.316 2.619 50 0 BFAAHN COC(=O)C[C@@H](N)c1ccc(C(C)(C)C)cc1 ZINC000019784029 342957459 /nfs/dbraw/zinc/95/74/59/342957459.db2.gz NEZVKALLWWCNSX-GFCCVEGCSA-N 0 3 235.327 2.547 50 0 BFAAHN Fc1ccc(CCNCc2ccco2)cc1 ZINC000019720659 342954631 /nfs/dbraw/zinc/95/46/31/342954631.db2.gz HTPONRFEWZKBCT-UHFFFAOYSA-N 0 3 219.259 2.751 50 0 BFAAHN Cc1ccc(C)c([C@H](N)c2cccnc2)c1 ZINC000019972422 342965677 /nfs/dbraw/zinc/96/56/77/342965677.db2.gz NULQARXVUXOZBH-CQSZACIVSA-N 0 3 212.296 2.747 50 0 BFAAHN Nc1cnccc1Nc1ccc(F)cc1 ZINC000020585565 342991912 /nfs/dbraw/zinc/99/19/12/342991912.db2.gz YWFXJNSRFLGLHP-UHFFFAOYSA-N 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ZINC000019873190 187314903 /nfs/dbraw/zinc/31/49/03/187314903.db2.gz IBTWUDGHCKDWAV-VIFPVBQESA-N 0 3 211.280 2.880 50 0 BFAAHN Cc1cccc(C(=O)O[C@H](C)CN2CCCC2)c1 ZINC000000210631 179026281 /nfs/dbraw/zinc/02/62/81/179026281.db2.gz XWNMZXQEEFPOCT-CYBMUJFWSA-N 0 3 247.338 2.636 50 0 BFAAHN CC(C)=CCN(C)CCc1ccccn1 ZINC000000278267 346406471 /nfs/dbraw/zinc/40/64/71/346406471.db2.gz MDIRARVGLXLRRZ-UHFFFAOYSA-N 0 3 204.317 2.522 50 0 BFAAHN Cc1ccc([C@H](N)c2ccc(O)cc2)cc1 ZINC000005746567 346627176 /nfs/dbraw/zinc/62/71/76/346627176.db2.gz VBQFKQVMAVFLRF-AWEZNQCLSA-N 0 3 213.280 2.749 50 0 BFAAHN NCc1ccc(Cl)cc1OCC(F)(F)F ZINC000062787102 346682268 /nfs/dbraw/zinc/68/22/68/346682268.db2.gz LXUXNYPWGMQDKL-UHFFFAOYSA-N 0 3 239.624 2.740 50 0 BFAAHN OC[C@H]1C=C[C@@H](N[C@H](c2cccs2)C2CC2)C1 ZINC000195558665 347645796 /nfs/dbraw/zinc/64/57/96/347645796.db2.gz MLYBGGXEGMDAMA-SUHUHFCYSA-N 0 3 249.379 2.726 50 0 BFAAHN Cc1ccccc1CNCc1ccncc1 ZINC000004413634 179282670 /nfs/dbraw/zinc/28/26/70/179282670.db2.gz BAQUMWQESDDFQQ-UHFFFAOYSA-N 0 3 212.296 2.680 50 0 BFAAHN CC(C)NCc1cncc(C(F)(F)F)c1 ZINC000725243716 537994212 /nfs/dbraw/zinc/99/42/12/537994212.db2.gz DWUDNHBIJLBZNU-UHFFFAOYSA-N 0 3 218.222 2.598 50 0 BFAAHN Cc1ccccc1Oc1ncccc1CN ZINC000019258427 179314541 /nfs/dbraw/zinc/31/45/41/179314541.db2.gz WPMSDBSEDGQRDI-UHFFFAOYSA-N 0 3 214.268 2.641 50 0 BFAAHN CC(C)(C)c1cccc2c1OCC[C@@H]2N ZINC000036928677 347964459 /nfs/dbraw/zinc/96/44/59/347964459.db2.gz FNOIBLQXMSCOST-NSHDSACASA-N 0 3 205.301 2.766 50 0 BFAAHN Cc1cnn([C@H](C)[C@H](C)NCc2cccs2)c1 ZINC000069493158 179748374 /nfs/dbraw/zinc/74/83/74/179748374.db2.gz OSLWIWBLUSZKHM-NWDGAFQWSA-N 0 3 249.383 2.992 50 0 BFAAHN Cc1nn(-c2ccccc2)c(C)c1CNC1CC1 ZINC000035161830 180329587 /nfs/dbraw/zinc/32/95/87/180329587.db2.gz JACICAYENWSHQP-UHFFFAOYSA-N 0 3 241.338 2.741 50 0 BFAAHN CCNCc1cc(-c2ccc(F)cc2C)n[nH]1 ZINC000725264686 538091842 /nfs/dbraw/zinc/09/18/42/538091842.db2.gz 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CCc1ccc(CN2CC[C@H]3OCCC[C@@H]3C2)o1 ZINC000093506044 538599011 /nfs/dbraw/zinc/59/90/11/538599011.db2.gz NZIDGMQKDJBCQL-IUODEOHRSA-N 0 3 249.354 2.843 50 0 BFAAHN CCc1ccc(CN2CC[C@@H]3OCCC[C@@H]3C2)o1 ZINC000093506053 538599144 /nfs/dbraw/zinc/59/91/44/538599144.db2.gz NZIDGMQKDJBCQL-DOMZBBRYSA-N 0 3 249.354 2.843 50 0 BFAAHN CCNCc1cc(-c2cc(C)cc(C)c2)n[nH]1 ZINC000133542661 538602773 /nfs/dbraw/zinc/60/27/73/538602773.db2.gz XZQZBGGUIXPVQD-UHFFFAOYSA-N 0 3 229.327 2.803 50 0 BFAAHN CCc1ncc2c(n1)CN(CC1CCCC1)CC2 ZINC000069949012 541308023 /nfs/dbraw/zinc/30/80/23/541308023.db2.gz PSEHDOOJJAQKIX-UHFFFAOYSA-N 0 3 245.370 2.587 50 0 BFAAHN CN(Cc1ccc(O)cc1)Cc1ccc(O)cc1 ZINC000165782347 368396524 /nfs/dbraw/zinc/39/65/24/368396524.db2.gz BALLEJBYHPFDIN-UHFFFAOYSA-N 0 3 243.306 2.730 50 0 BFAAHN CCN[C@@]1(c2ccccc2C)CCCCC1=O ZINC000096027546 371382456 /nfs/dbraw/zinc/38/24/56/371382456.db2.gz HKZJTLUUERICPT-OAHLLOKOSA-N 0 3 231.339 2.943 50 0 BFAAHN CC[C@@H](O)CN[C@@H](C)c1ccc(F)c(Cl)c1 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/nfs/dbraw/zinc/14/93/63/183149363.db2.gz HUSSNDHWKHHJRC-GFCCVEGCSA-N 0 3 239.746 2.687 50 0 BFAAHN OC[C@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000000211194 183149763 /nfs/dbraw/zinc/14/97/63/183149763.db2.gz LIZSEDKZNXDJBH-LBPRGKRZSA-N 0 3 239.746 2.544 50 0 BFAAHN O[C@H]1CCCN(Cc2ccc3ccccc3c2)C1 ZINC000000200251 183235247 /nfs/dbraw/zinc/23/52/47/183235247.db2.gz LJBHRWWALSUHEC-INIZCTEOSA-N 0 3 241.334 2.797 50 0 BFAAHN CCCN(CCO)Cc1ccc(Cl)cc1 ZINC000000278262 169166157 /nfs/dbraw/zinc/16/61/57/169166157.db2.gz BAPJQMWKDKNRAK-UHFFFAOYSA-N 0 3 227.735 2.544 50 0 BFAAHN c1cc(CN2CCCSCC2)cs1 ZINC000097113624 183341305 /nfs/dbraw/zinc/34/13/05/183341305.db2.gz CYZAFWVKCQVBFF-UHFFFAOYSA-N 0 3 213.371 2.687 50 0 BFAAHN c1ccc(CN2c3ccccc3N3CCN=C23)cc1 ZINC000000348917 183396812 /nfs/dbraw/zinc/39/68/12/183396812.db2.gz GDGPTJOHDWWUMQ-UHFFFAOYSA-N 0 3 249.317 2.883 50 0 BFAAHN CCCNc1ccc(OC2CCN(C)CC2)cc1 ZINC000032547805 169295128 /nfs/dbraw/zinc/29/51/28/169295128.db2.gz LSUVIRKZAJCETB-UHFFFAOYSA-N 0 3 248.370 2.982 50 0 BFAAHN c1ccc(CNCc2ccc3c(c2)OCO3)cc1 ZINC000000250766 383848901 /nfs/dbraw/zinc/84/89/01/383848901.db2.gz PUBLVNIUFCOQFU-UHFFFAOYSA-N 0 3 241.290 2.705 50 0 BFAAHN CCc1ccc(CNCc2cccnc2)cc1 ZINC000000299696 383854306 /nfs/dbraw/zinc/85/43/06/383854306.db2.gz HPNYVMFOKBZNMG-UHFFFAOYSA-N 0 3 226.323 2.934 50 0 BFAAHN CSC1=NC(C)(C)CCC(C)(C)N1 ZINC000000150182 383833303 /nfs/dbraw/zinc/83/33/03/383833303.db2.gz GTJYCOSSMNZWMW-UHFFFAOYSA-N 0 3 200.351 2.646 50 0 BFAAHN NCc1csc(-c2ccc(Cl)cc2)n1 ZINC000002563882 383976993 /nfs/dbraw/zinc/97/69/93/383976993.db2.gz VKDRCHSOPIBEQD-UHFFFAOYSA-N 0 3 224.716 2.922 50 0 BFAAHN C[C@@H](N)c1ccc(Br)s1 ZINC000003705655 384026335 /nfs/dbraw/zinc/02/63/35/384026335.db2.gz NYBMETYMNLJOEL-SCSAIBSYSA-N 0 3 206.108 2.530 50 0 BFAAHN CN(Cc1ccccc1)C[C@H]1CCCCC1=O ZINC000004783499 384081235 /nfs/dbraw/zinc/08/12/35/384081235.db2.gz SKWKYJAWOSNIAZ-CQSZACIVSA-N 0 3 231.339 2.878 50 0 in-vitro BFAAHN c1ccc(C[C@@H]2COCC3(CCCC3)N2)cc1 ZINC000071413810 384166947 /nfs/dbraw/zinc/16/69/47/384166947.db2.gz RIKPMSXGMQAXAH-CQSZACIVSA-N 0 3 231.339 2.530 50 0 BFAAHN Nc1ccccc1[C@@H]1NCCc2ccccc21 ZINC000071773235 384178298 /nfs/dbraw/zinc/17/82/98/384178298.db2.gz WRDSJOCZQDJYRU-OAHLLOKOSA-N 0 3 224.307 2.504 50 0 BFAAHN Cc1cc(OCCOCC(F)F)c(C)c(C)n1 ZINC000408518756 384274318 /nfs/dbraw/zinc/27/43/18/384274318.db2.gz YAFLHHJCIPPWKX-UHFFFAOYSA-N 0 3 245.269 2.667 50 0 BFAAHN CN(C)CCNCc1ccc(Cl)c(Cl)c1 ZINC000095190920 384365267 /nfs/dbraw/zinc/36/52/67/384365267.db2.gz NYSHFAAKOUWIBE-UHFFFAOYSA-N 0 3 247.169 2.645 50 0 BFAAHN c1csc(CN2CCCSCC2)c1 ZINC000097113630 384369944 /nfs/dbraw/zinc/36/99/44/384369944.db2.gz SZTVHMGVAIZCTK-UHFFFAOYSA-N 0 3 213.371 2.687 50 0 BFAAHN Cc1nc2ccccc2c(N2CCOCC2)c1C ZINC000097085890 384325629 /nfs/dbraw/zinc/32/56/29/384325629.db2.gz HKWDDQANRLGSDT-UHFFFAOYSA-N 0 3 242.322 2.688 50 0 BFAAHN NCc1cc(Cl)ccc1C(F)(F)F ZINC000095067838 384330962 /nfs/dbraw/zinc/33/09/62/384330962.db2.gz CTDODRLKRDGBNQ-UHFFFAOYSA-N 0 3 209.598 2.818 50 0 BFAAHN Cc1ccsc1[C@@H](C)N[C@@H]1C=C[C@H](CO)C1 ZINC000134809869 384422889 /nfs/dbraw/zinc/42/28/89/384422889.db2.gz RWRHTTRJIPHYRR-GRYCIOLGSA-N 0 3 237.368 2.644 50 0 BFAAHN c1cc2cc(CNCc3cccnc3)ccc2[nH]1 ZINC000015424193 384432532 /nfs/dbraw/zinc/43/25/32/384432532.db2.gz USTRMSVAVRFCNP-UHFFFAOYSA-N 0 3 237.306 2.853 50 0 BFAAHN CN(Cc1ccccc1)C[C@@H](O)c1ccccc1 ZINC000019608648 384529146 /nfs/dbraw/zinc/52/91/46/384529146.db2.gz STCYDMAVKVKJBI-MRXNPFEDSA-N 0 3 241.334 2.852 50 0 BFAAHN CC(C)(C)OC(=O)N1CC[C@@H](N)c2ccccc21 ZINC000082318984 384667094 /nfs/dbraw/zinc/66/70/94/384667094.db2.gz SBMGKXNAGCGTTA-LLVKDONJSA-N 0 3 248.326 2.832 50 0 BFAAHN Cc1ccc(CN)c(OC2CCCC2)c1 ZINC000051580317 384670987 /nfs/dbraw/zinc/67/09/87/384670987.db2.gz SKUQMTPVDPTNMH-UHFFFAOYSA-N 0 3 205.301 2.775 50 0 BFAAHN CC1Oc2c(ccc(Cl)c2Cl)C1=O ZINC000100622017 384649769 /nfs/dbraw/zinc/64/97/69/384649769.db2.gz OLJHNKHHGCVVDO-BYPYZUCNSA-N 0 3 217.051 2.957 50 0 BFAAHN Cc1oc(-c2ccc(F)cc2)cc1CN ZINC000082639734 384698711 /nfs/dbraw/zinc/69/87/11/384698711.db2.gz PJAMHXWUNUDYBY-UHFFFAOYSA-N 0 3 205.232 2.853 50 0 BFAAHN C[C@H](NC1CC1)c1ccc2c(c1)OCCCO2 ZINC000021954981 384710384 /nfs/dbraw/zinc/71/03/84/384710384.db2.gz JMPGCBMWWPRJQS-JTQLQIEISA-N 0 3 233.311 2.661 50 0 BFAAHN CCCCCCN1CCN(CC2CC2)CC1 ZINC000071920921 384791883 /nfs/dbraw/zinc/79/18/83/384791883.db2.gz GEUZXDOQLICEDU-UHFFFAOYSA-N 0 3 224.392 2.594 50 0 BFAAHN Cc1noc(C)c1CN1CCC[C@@H](C)C1 ZINC000058874436 385032035 /nfs/dbraw/zinc/03/20/35/385032035.db2.gz FXLUKBYNBZOQKP-SECBINFHSA-N 0 3 208.305 2.523 50 0 BFAAHN C[C@H](N[C@@H]1CCC[C@@H]1CO)c1ccccc1F ZINC000096478421 385202006 /nfs/dbraw/zinc/20/20/06/385202006.db2.gz RGZVTHKOFJMHRZ-MISXGVKJSA-N 0 3 237.318 2.637 50 0 BFAAHN CS[C@H]1CC[C@@H](N(C)Cc2cccnc2)C1 ZINC000096441602 385167599 /nfs/dbraw/zinc/16/75/99/385167599.db2.gz MUDLPZGTKQGBCX-OLZOCXBDSA-N 0 3 236.384 2.798 50 0 BFAAHN CCS[C@H]1CCCC[C@H]1NCc1cc[nH]n1 ZINC000096455608 385176124 /nfs/dbraw/zinc/17/61/24/385176124.db2.gz RHNKSHAOZFVJKU-NEPJUHHUSA-N 0 3 239.388 2.564 50 0 BFAAHN CC(NCCO)(c1ccccc1)c1ccccc1 ZINC000096491546 385231785 /nfs/dbraw/zinc/23/17/85/385231785.db2.gz BDYWZEYCFXUWPY-UHFFFAOYSA-N 0 3 241.334 2.532 50 0 BFAAHN CN(C)CCOc1ccc(C(C)(C)C)cc1 ZINC000033809172 385267862 /nfs/dbraw/zinc/26/78/62/385267862.db2.gz YIHQSHZGUVBLTN-UHFFFAOYSA-N 0 3 221.344 2.925 50 0 BFAAHN Cc1ccc2c(c1)CN(CC1CC1)C[C@@H](C)O2 ZINC000014879355 385482828 /nfs/dbraw/zinc/48/28/28/385482828.db2.gz NKHICPCQHNNTAR-GFCCVEGCSA-N 0 3 231.339 2.988 50 0 BFAAHN CC[C@H]1Cc2ccccc2CN1Cc1cnc[nH]1 ZINC000185652517 386592118 /nfs/dbraw/zinc/59/21/18/386592118.db2.gz KXVBRCPFWAAWLP-HNNXBMFYSA-N 0 3 241.338 2.747 50 0 BFAAHN Cc1nc(CN2C[C@@H]3CCC[C@@H]3C2)sc1C ZINC000089559445 387179329 /nfs/dbraw/zinc/17/93/29/387179329.db2.gz UQAPDEFUTNDRQI-TXEJJXNPSA-N 0 3 236.384 2.992 50 0 BFAAHN Cc1cc2sc(NCCN(C)C)nc2c(C)c1 ZINC000026424043 177887627 /nfs/dbraw/zinc/88/76/27/177887627.db2.gz IMOUOAMPLMZTHC-UHFFFAOYSA-N 0 3 249.383 2.887 50 0 BFAAHN c1ccc(CNCCOCc2ccccc2)cc1 ZINC000053543680 387803917 /nfs/dbraw/zinc/80/39/17/387803917.db2.gz FOZFIVVHHMNJMK-UHFFFAOYSA-N 0 3 241.334 2.993 50 0 BFAAHN CC(C)[C@H](N[C@@H](C)CO)c1ccc(F)c(F)c1 ZINC000170073284 388257642 /nfs/dbraw/zinc/25/76/42/388257642.db2.gz VKYZVZAYBOIKQC-ZANVPECISA-N 0 3 243.297 2.632 50 0 BFAAHN CS[C@H]1CCC[C@@H]1N(C)Cc1cccnc1 ZINC000076146263 388380652 /nfs/dbraw/zinc/38/06/52/388380652.db2.gz LALKKMRVWINDPE-STQMWFEESA-N 0 3 236.384 2.798 50 0 BFAAHN Cc1ccoc1[C@@H](C)NC[C@@H](O)CC(C)C ZINC000090061977 388386532 /nfs/dbraw/zinc/38/65/32/388386532.db2.gz FOFQWNZGXXGCLW-NEPJUHHUSA-N 0 3 225.332 2.646 50 0 BFAAHN CN1C=CC(/C=C\c2ccccc2O)C=C1 ZINC000195758479 388585841 /nfs/dbraw/zinc/58/58/41/388585841.db2.gz WJEFTJCODHXNSE-SREVYHEPSA-N 0 3 213.280 2.994 50 0 BFAAHN Clc1ccsc1CN[C@H]1CCSC1 ZINC000278307629 388752914 /nfs/dbraw/zinc/75/29/14/388752914.db2.gz CSDYSNSQWMLGLD-ZETCQYMHSA-N 0 3 233.789 2.997 50 0 BFAAHN Nc1ccnc(-c2ccc(Cl)cc2)c1 ZINC000096023934 388802834 /nfs/dbraw/zinc/80/28/34/388802834.db2.gz KKUFMKKUYRIPGG-UHFFFAOYSA-N 0 3 204.660 2.984 50 0 BFAAHN C/C=C(\C)CN1CCN(c2ccccc2)CC1 ZINC000000277640 533430980 /nfs/dbraw/zinc/43/09/80/533430980.db2.gz OTIKVFFRQRTXKP-LZWSPWQCSA-N 0 3 230.355 2.775 50 0 BFAAHN C[C@H]1CCCCN1c1ccccc1CN ZINC000015937441 132322947 /nfs/dbraw/zinc/32/29/47/132322947.db2.gz NADCYVQOPOFMSQ-NSHDSACASA-N 0 3 204.317 2.524 50 0 BFAAHN COc1ccccc1CN[C@H]1CS[C@@H](C)C1 ZINC000086934091 135102722 /nfs/dbraw/zinc/10/27/22/135102722.db2.gz XNTMAEXMJSFMRU-CMPLNLGQSA-N 0 3 237.368 2.679 50 0 BFAAHN C(=C\c1ccccc1)\CNCc1cccnc1 ZINC000033483845 166228615 /nfs/dbraw/zinc/22/86/15/166228615.db2.gz GLJKRLDTIUUHAT-YWEYNIOJSA-N 0 3 224.307 2.885 50 0 BFAAHN CC(C)OC1CC(N[C@H](C)c2cccc(O)c2)C1 ZINC000189533563 167175475 /nfs/dbraw/zinc/17/54/75/167175475.db2.gz AJQFOIZJHBCLTP-NUYPLMSZSA-N 0 3 249.354 2.999 50 0 BFAAHN CC(C)[C@@H](C)N(C)Cc1nnc(-c2ccco2)o1 ZINC000044917964 167368706 /nfs/dbraw/zinc/36/87/06/167368706.db2.gz OUPOPPYQEAPLFW-SNVBAGLBSA-N 0 3 249.314 2.806 50 0 BFAAHN Cc1ccc(CN(C)CCn2ccnc2C)s1 ZINC000215367157 411303135 /nfs/dbraw/zinc/30/31/35/411303135.db2.gz OIDSBUMUPNNMIX-UHFFFAOYSA-N 0 3 249.383 2.693 50 0 BFAAHN CCC(=O)OC1(c2ccccc2)CCN(C)CC1 ZINC000001850715 168247831 /nfs/dbraw/zinc/24/78/31/168247831.db2.gz BCQMRZRAWHNSBF-UHFFFAOYSA-N 0 3 247.338 2.561 50 0 in-man BFAAHN CCC(C)(C)c1ccc(OC2CNC2)cc1 ZINC000042769995 168305397 /nfs/dbraw/zinc/30/53/97/168305397.db2.gz CSJKVPQCFJLHBD-UHFFFAOYSA-N 0 3 219.328 2.725 50 0 BFAAHN CC[C@H](N)C(=O)N(CC1CCC1)c1ccccc1 ZINC000253432720 411509351 /nfs/dbraw/zinc/50/93/51/411509351.db2.gz NAIIQUDBORCRIE-AWEZNQCLSA-N 0 3 246.354 2.557 50 0 BFAAHN CCNCC(=O)Nc1c(Cl)cccc1Cl ZINC000008324310 170109613 /nfs/dbraw/zinc/10/96/13/170109613.db2.gz PZPIDXMKFAAVIT-UHFFFAOYSA-N 0 3 247.125 2.541 50 0 BFAAHN CCOC(=O)C[C@H](N)c1ccccc1C(C)C ZINC000002553914 170233601 /nfs/dbraw/zinc/23/36/01/170233601.db2.gz JDLVFHVYQAUSGT-ZDUSSCGKSA-N 0 3 235.327 2.763 50 0 BFAAHN CCOC(=O)c1ccc([C@@H](C)N(CC)CC)o1 ZINC000000182986 170297981 /nfs/dbraw/zinc/29/79/81/170297981.db2.gz FCRBNULBWNHEMA-SNVBAGLBSA-N 0 3 239.315 2.859 50 0 BFAAHN CCOCCN[C@@H](C)c1cccc(F)c1 ZINC000035151239 170413768 /nfs/dbraw/zinc/41/37/68/170413768.db2.gz HZCVMBUYWHXSIP-JTQLQIEISA-N 0 3 211.280 2.513 50 0 BFAAHN CC[C@@]1(CO)CCCN1Cc1ccccc1F ZINC000170087236 171212980 /nfs/dbraw/zinc/21/29/80/171212980.db2.gz JSSIYFNTPQWNNG-AWEZNQCLSA-N 0 3 237.318 2.563 50 0 BFAAHN CC[C@H](C)[C@H](N)c1nc2ccccc2[nH]1 ZINC000019266447 171397770 /nfs/dbraw/zinc/39/77/70/171397770.db2.gz XZPXJYCEDOOLIW-KWQFWETISA-N 0 3 203.289 2.609 50 0 BFAAHN CC[C@H](CO)NCc1ccc(Cl)cc1Cl ZINC000000576409 171451057 /nfs/dbraw/zinc/45/10/57/171451057.db2.gz YFMRRLBEWOTNIY-SNVBAGLBSA-N 0 3 248.153 2.854 50 0 BFAAHN CN1CCCN(Cc2ccc(Cl)s2)CC1 ZINC000263806674 173015829 /nfs/dbraw/zinc/01/58/29/173015829.db2.gz WHERMWPNDSZKCK-UHFFFAOYSA-N 0 3 244.791 2.539 50 0 BFAAHN COCCN[C@H](C)c1ccc(C)c(C)c1 ZINC000019881722 174340109 /nfs/dbraw/zinc/34/01/09/174340109.db2.gz FRQVLSAZNGJQJE-GFCCVEGCSA-N 0 3 207.317 2.600 50 0 BFAAHN COCCN[C@H]1CCc2cc(Cl)ccc21 ZINC000096033261 174340243 /nfs/dbraw/zinc/34/02/43/174340243.db2.gz FSHCJZFGUNDYKE-LBPRGKRZSA-N 0 3 225.719 2.563 50 0 BFAAHN COc1ccc(CNCc2ccccc2)cc1 ZINC000000172169 175108495 /nfs/dbraw/zinc/10/84/95/175108495.db2.gz WZUBICZIDUTTNJ-UHFFFAOYSA-N 0 3 227.307 2.985 50 0 BFAAHN COc1ccc(Cl)cc1CNC1CC1 ZINC000006697825 175120396 /nfs/dbraw/zinc/12/03/96/175120396.db2.gz UDKRINXAKRKGMJ-UHFFFAOYSA-N 0 3 211.692 2.601 50 0 BFAAHN COc1ccc([C@@H]2NCCc3ccccc32)cc1 ZINC000002391832 175185251 /nfs/dbraw/zinc/18/52/51/175185251.db2.gz FSFZUYODRIULLG-INIZCTEOSA-N 0 3 239.318 2.930 50 0 BFAAHN COc1ccc2nc3c(c(N)c2c1)CCCC3 ZINC000006018808 175229765 /nfs/dbraw/zinc/22/97/65/175229765.db2.gz APQPVVOYBLOJDY-UHFFFAOYSA-N 0 3 228.295 2.704 50 0 in-vivo BFAAHN COc1cccc(CNCc2ccccc2)c1 ZINC000000250782 175265905 /nfs/dbraw/zinc/26/59/05/175265905.db2.gz XCAYUNJSPOEITF-UHFFFAOYSA-N 0 3 227.307 2.985 50 0 BFAAHN COc1ccccc1[C@@H](N)c1ccccc1 ZINC000001626225 175347213 /nfs/dbraw/zinc/34/72/13/175347213.db2.gz CCRQPNMMWHLFBI-AWEZNQCLSA-N 0 3 213.280 2.743 50 0 BFAAHN COc1ccccc1[C@@H]1C[C@H](C)CCN1 ZINC000070621748 175349680 /nfs/dbraw/zinc/34/96/80/175349680.db2.gz KBQZELJMWJQNDG-PWSUYJOCSA-N 0 3 205.301 2.756 50 0 BFAAHN C[C@@H]1CNC[C@@H](c2cccc(C(F)(F)F)c2)O1 ZINC000036986376 176328606 /nfs/dbraw/zinc/32/86/06/176328606.db2.gz RJEZAXRIVUILRZ-KCJUWKMLSA-N 0 3 245.244 2.755 50 0 BFAAHN C[C@H]1CCCN(CCOc2ccc(C=O)cc2)C1 ZINC000004870138 177099808 /nfs/dbraw/zinc/09/98/08/177099808.db2.gz ZGJHHXNWPXGFIY-ZDUSSCGKSA-N 0 3 247.338 2.610 50 0 BFAAHN Clc1cccc(C2(N[C@H]3CCOC3)CC2)c1 ZINC000134266620 323172362 /nfs/dbraw/zinc/17/23/62/323172362.db2.gz PWKRAHSQCNEHOW-LBPRGKRZSA-N 0 3 237.730 2.708 50 0 BFAAHN CCO[C@@H]1C[C@@H](N(C)Cc2ccccn2)C1(C)C ZINC000084800739 488100963 /nfs/dbraw/zinc/10/09/63/488100963.db2.gz RLNORTZEIPICSK-ZIAGYGMSSA-N 0 3 248.370 2.717 50 0 BFAAHN CC[C@@H](NC1CCCC1)c1nc(C)c[nH]1 ZINC000670455389 487509212 /nfs/dbraw/zinc/50/92/12/487509212.db2.gz OJYXCPKAUVXUCA-LLVKDONJSA-N 0 3 207.321 2.701 50 0 BFAAHN CN(C/C=C/c1ccccc1)CCn1ccnc1 ZINC000216397958 522404198 /nfs/dbraw/zinc/40/41/98/522404198.db2.gz ILUYUBWYEIFDKA-VMPITWQZSA-N 0 3 241.338 2.528 50 0 BFAAHN C[C@@H]1CN=C(N[C@H]2CCCC[C@H]2C)S1 ZINC000238853320 525087825 /nfs/dbraw/zinc/08/78/25/525087825.db2.gz JAFZMDNLUBMVJS-BBBLOLIVSA-N 0 3 212.362 2.646 50 0 BFAAHN NCc1csc(-c2ccc(N)cc2Cl)n1 ZINC000083367595 631423901 /nfs/dbraw/zinc/42/39/01/631423901.db2.gz IHWIFNROCYLPDB-UHFFFAOYSA-N 0 3 239.731 2.504 50 0 BFAAHN CC(C)=CCC[C@@H](C)CN1CCOCC1 ZINC000023281715 632771029 /nfs/dbraw/zinc/77/10/29/632771029.db2.gz RTRUDLYNOVLLPF-CYBMUJFWSA-N 0 3 211.349 2.701 50 0 BFAAHN O[C@]12CCCC[C@@H]1[C@@H](c1ccccc1F)NCC2 ZINC000005368524 970814279 /nfs/dbraw/zinc/81/42/79/970814279.db2.gz KQIPCHXUWWIJAV-YUELXQCFSA-N 0 3 249.329 2.781 50 0 BFAAHN CO[C@@H]1CCCN(Cc2cc(C)c(C)o2)C1 ZINC000952870263 974051528 /nfs/dbraw/zinc/05/15/28/974051528.db2.gz VBDLSCLFOMMZKW-GFCCVEGCSA-N 0 3 223.316 2.507 50 0 BFAAHN CC[C@H]1C=CCN1Cc1cc(OC)cc(OC)c1 ZINC000952872777 974058857 /nfs/dbraw/zinc/05/88/57/974058857.db2.gz SVHYDGVOEMBTNZ-ZDUSSCGKSA-N 0 3 247.338 2.854 50 0 BFAAHN Cc1cc(N)c2cc(C(=O)OC(C)C)ccc2n1 ZINC000026462987 178104123 /nfs/dbraw/zinc/10/41/23/178104123.db2.gz XJBXMQJETOGQHQ-UHFFFAOYSA-N 0 3 244.294 2.691 50 0 BFAAHN Cc1cc(N[C@H](C)c2cccs2)nc(N)n1 ZINC000032540549 178187945 /nfs/dbraw/zinc/18/79/45/178187945.db2.gz OOEJRHRXLPIXTI-MRVPVSSYSA-N 0 3 234.328 2.602 50 0 BFAAHN N[C@H](c1cccs1)c1ccc(F)cc1 ZINC000004207004 342744324 /nfs/dbraw/zinc/74/43/24/342744324.db2.gz BOGWHDQPKMAKPT-NSHDSACASA-N 0 3 207.273 2.935 50 0 BFAAHN Clc1cccc([C@@H]2CSCCN2)c1 ZINC000004253669 342745613 /nfs/dbraw/zinc/74/56/13/342745613.db2.gz VWWOSKABRMUGCB-JTQLQIEISA-N 0 3 213.733 2.718 50 0 BFAAHN CCOc1ccccc1[C@H]1CCCCN1 ZINC000003734678 342737186 /nfs/dbraw/zinc/73/71/86/342737186.db2.gz CGFQHEDRTYRHDN-GFCCVEGCSA-N 0 3 205.301 2.900 50 0 BFAAHN NNc1nnc(-c2cccs2)c2ccccc12 ZINC000003885843 342738929 /nfs/dbraw/zinc/73/89/29/342738929.db2.gz NVRQMGBYAQSPCG-UHFFFAOYSA-N 0 3 242.307 2.644 50 0 BFAAHN C[C@@H](O)CNCc1ccc(-c2ccc(F)cc2)o1 ZINC000004942864 342754814 /nfs/dbraw/zinc/75/48/14/342754814.db2.gz RVSUHCFIFHCIAJ-SNVBAGLBSA-N 0 3 249.285 2.556 50 0 BFAAHN C[C@H](O)CNCc1ccc(-c2ccc(F)cc2)o1 ZINC000004942863 342754834 /nfs/dbraw/zinc/75/48/34/342754834.db2.gz RVSUHCFIFHCIAJ-JTQLQIEISA-N 0 3 249.285 2.556 50 0 BFAAHN NN=c1[nH]nc(-c2ccccc2)c2ccccc21 ZINC000005004740 342756352 /nfs/dbraw/zinc/75/63/52/342756352.db2.gz OZXCKWJNGZVAAJ-UHFFFAOYSA-N 0 3 236.278 2.582 50 0 BFAAHN NNc1nnc(-c2ccccc2)c2ccccc21 ZINC000005004740 342756353 /nfs/dbraw/zinc/75/63/53/342756353.db2.gz OZXCKWJNGZVAAJ-UHFFFAOYSA-N 0 3 236.278 2.582 50 0 BFAAHN CCOc1ccccc1CN1CCCC1 ZINC000004576193 342900837 /nfs/dbraw/zinc/90/08/37/342900837.db2.gz PLQHVOJRYIZCDT-UHFFFAOYSA-N 0 3 205.301 2.681 50 0 BFAAHN Fc1cccc(CCNCc2ccccn2)c1 ZINC000017360629 342924337 /nfs/dbraw/zinc/92/43/37/342924337.db2.gz WVGQCQRZPUDAQM-UHFFFAOYSA-N 0 3 230.286 2.553 50 0 BFAAHN CCN1CCC[C@@H](OC(=O)Nc2ccccc2)C1 ZINC000000497470 346884902 /nfs/dbraw/zinc/88/49/02/346884902.db2.gz YCZFJKXCQJCNHN-CYBMUJFWSA-N 0 3 248.326 2.719 50 0 BFAAHN c1csc([C@H]2NCCc3ccccc32)c1 ZINC000019793818 342957772 /nfs/dbraw/zinc/95/77/72/342957772.db2.gz FHDLSGWIMXIQQV-ZDUSSCGKSA-N 0 3 215.321 2.983 50 0 BFAAHN CC[C@@H](C)N1CCN(Cc2cccc(C)c2)CC1 ZINC000019789446 342957912 /nfs/dbraw/zinc/95/79/12/342957912.db2.gz GMPMIXCTLDGIMM-OAHLLOKOSA-N 0 3 246.398 2.911 50 0 BFAAHN NCc1ccccc1N1CCc2ccccc21 ZINC000020075649 342967778 /nfs/dbraw/zinc/96/77/78/342967778.db2.gz FATZZJYNNQYICP-UHFFFAOYSA-N 0 3 224.307 2.840 50 0 BFAAHN CCOc1ccc(Oc2cc(CN)ccn2)cc1 ZINC000022217738 343044368 /nfs/dbraw/zinc/04/43/68/343044368.db2.gz 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/nfs/dbraw/zinc/22/37/22/183223722.db2.gz XAOCLQUZOIZSHV-OAHLLOKOSA-N 0 3 227.307 2.510 50 0 BFAAHN O[C@]12CCCC[C@H]1[C@H](c1cccc(F)c1)NCC2 ZINC000006658430 183253014 /nfs/dbraw/zinc/25/30/14/183253014.db2.gz BPOGTJYMYUHWNX-KKUMJFAQSA-N 0 3 249.329 2.781 50 0 BFAAHN O[C@]12CCCC[C@@H]1[C@H](c1cccc(F)c1)NCC2 ZINC000006658431 183253480 /nfs/dbraw/zinc/25/34/80/183253480.db2.gz BPOGTJYMYUHWNX-ILXRZTDVSA-N 0 3 249.329 2.781 50 0 BFAAHN [O-]c1ccc(C[NH+]2CCCCC2)c2cccnc12 ZINC000019594807 183269521 /nfs/dbraw/zinc/26/95/21/183269521.db2.gz LZFBSWZQNARANH-UHFFFAOYSA-N 0 3 242.322 2.926 50 0 BFAAHN CCCN(CCOC)Cc1cccs1 ZINC000047699213 169168535 /nfs/dbraw/zinc/16/85/35/169168535.db2.gz OUGHMYJFBRBHQD-UHFFFAOYSA-N 0 3 213.346 2.607 50 0 BFAAHN CCCNCC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000005043069 169255462 /nfs/dbraw/zinc/25/54/62/169255462.db2.gz HXUKTXQNIGYMTL-UHFFFAOYSA-N 0 3 235.371 2.772 50 0 BFAAHN c1cc2c(s1)CCN(C[C@H]1CCCCO1)C2 ZINC000123470082 183373604 /nfs/dbraw/zinc/37/36/04/183373604.db2.gz 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/nfs/dbraw/zinc/38/30/67/384383067.db2.gz HXYCLYBAZZEUFG-BYPYZUCNSA-N 0 3 224.613 2.774 50 0 BFAAHN CN(C)CCNc1ccnc2cc(Cl)ccc21 ZINC000017118024 384482585 /nfs/dbraw/zinc/48/25/85/384482585.db2.gz YFSUTRPECZEFJM-UHFFFAOYSA-N 0 3 249.745 2.862 50 0 BFAAHN CC[C@@H](NCCO)c1cccc(Cl)c1F ZINC000135042387 384508313 /nfs/dbraw/zinc/50/83/13/384508313.db2.gz KKNRABLBHMPAGR-SNVBAGLBSA-N 0 3 231.698 2.512 50 0 BFAAHN CCc1ccc(CN(C)CCc2ccncc2)o1 ZINC000097294628 384509770 /nfs/dbraw/zinc/50/97/70/384509770.db2.gz MEZAYQNLCJQZEN-UHFFFAOYSA-N 0 3 244.338 2.912 50 0 BFAAHN CCN(CC)[C@H](CN)c1ccccc1Cl ZINC000019361928 384515710 /nfs/dbraw/zinc/51/57/10/384515710.db2.gz HBCFIRRZLOLLOX-GFCCVEGCSA-N 0 3 226.751 2.682 50 0 BFAAHN c1csc(CN2CCC(c3cc[nH]n3)CC2)c1 ZINC000092811002 384661612 /nfs/dbraw/zinc/66/16/12/384661612.db2.gz PMRWZAACSHFTRK-UHFFFAOYSA-N 0 3 247.367 2.851 50 0 BFAAHN CCN(c1ncccc1CN)C1CCCCC1 ZINC000022169019 384739200 /nfs/dbraw/zinc/73/92/00/384739200.db2.gz BOBLSHSQTOBYTC-UHFFFAOYSA-N 0 3 233.359 2.699 50 0 BFAAHN Cc1ccc(C)c(Oc2ccc(CN)cn2)c1 ZINC000022222580 384747811 /nfs/dbraw/zinc/74/78/11/384747811.db2.gz SOXVQJKTEITLAB-UHFFFAOYSA-N 0 3 228.295 2.949 50 0 BFAAHN FC1(F)CCN(Cc2ccccc2)CC1 ZINC000055048320 384865198 /nfs/dbraw/zinc/86/51/98/384865198.db2.gz ZOHRARQBWMKEMZ-UHFFFAOYSA-N 0 3 211.255 2.918 50 0 BFAAHN CCN(C)Cc1ccc(OC(F)F)c(OC)c1 ZINC000058357939 385000573 /nfs/dbraw/zinc/00/05/73/385000573.db2.gz AANTUNYMXWOWAC-UHFFFAOYSA-N 0 3 245.269 2.748 50 0 BFAAHN c1ccc([C@H]2CNCc3ccccc3O2)cc1 ZINC000032919481 385192601 /nfs/dbraw/zinc/19/26/01/385192601.db2.gz REJFCSPYGGFJGI-OAHLLOKOSA-N 0 3 225.291 2.910 50 0 BFAAHN CN(C)CCC1=NC(C)(C)Cc2ccccc21 ZINC000005295817 385198040 /nfs/dbraw/zinc/19/80/40/385198040.db2.gz KZLALDQFJGKOOY-UHFFFAOYSA-N 0 3 230.355 2.762 50 0 biogenic BFAAHN CCS[C@@H]1CCCC[C@H]1NCc1cc[nH]n1 ZINC000096455607 385175341 /nfs/dbraw/zinc/17/53/41/385175341.db2.gz RHNKSHAOZFVJKU-VXGBXAGGSA-N 0 3 239.388 2.564 50 0 BFAAHN C[C@@H]1C[C@H]1c1ccc(CN(CCCO)C2CC2)o1 ZINC000051183315 385463121 /nfs/dbraw/zinc/46/31/21/385463121.db2.gz BZHQNDUQWFNPDE-BXUZGUMPSA-N 0 3 249.354 2.750 50 0 BFAAHN N[C@@H](c1ccccc1)C1(CO)CCCCC1 ZINC000328579612 385491659 /nfs/dbraw/zinc/49/16/59/385491659.db2.gz RHSYYPIQBHUJEE-ZDUSSCGKSA-N 0 3 219.328 2.629 50 0 BFAAHN CCc1ccc(CN(C)CCCn2cccn2)o1 ZINC000215844784 385851551 /nfs/dbraw/zinc/85/15/51/385851551.db2.gz GWYQXFKFVWIAFP-UHFFFAOYSA-N 0 3 247.342 2.561 50 0 BFAAHN CCSC[C@@H](C)N(C)Cc1cccn1C ZINC000093739599 386565266 /nfs/dbraw/zinc/56/52/66/386565266.db2.gz DFAAHZBUGJBNBF-LLVKDONJSA-N 0 3 226.389 2.599 50 0 BFAAHN CCCCCN1CCC(c2nc(C)no2)CC1 ZINC000078774997 386815205 /nfs/dbraw/zinc/81/52/05/386815205.db2.gz RKGYPCLZLKJRHR-UHFFFAOYSA-N 0 3 237.347 2.748 50 0 BFAAHN C([C@@H]1COC2(CCCCC2)O1)N1CCCCC1 ZINC000000238634 322809303 /nfs/dbraw/zinc/80/93/03/322809303.db2.gz QYPMYEBDZRSXPG-CYBMUJFWSA-N 0 3 239.359 2.548 50 0 BFAAHN Cc1ccc2c(c1)nc(CN[C@@H](C)C1CC1)n2C ZINC000191503170 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ZINC000000985328 384347496 /nfs/dbraw/zinc/34/74/96/384347496.db2.gz KMWKXYYYWRNCEV-UHFFFAOYSA-N 0 3 238.381 2.950 50 0 BFAAHN CC(C)C[C@H](O)C1CCN(c2ccncc2)CC1 ZINC000077486033 384411512 /nfs/dbraw/zinc/41/15/12/384411512.db2.gz CTRNIJLAFZKOLB-HNNXBMFYSA-N 0 3 248.370 2.705 50 0 BFAAHN CC(C)C[C@@H](O)C1CCN(c2ccncc2)CC1 ZINC000077486036 384411891 /nfs/dbraw/zinc/41/18/91/384411891.db2.gz CTRNIJLAFZKOLB-OAHLLOKOSA-N 0 3 248.370 2.705 50 0 BFAAHN Cc1ccsc1[C@H](C)N[C@@H]1C=C[C@H](CO)C1 ZINC000134809891 384422552 /nfs/dbraw/zinc/42/25/52/384422552.db2.gz RWRHTTRJIPHYRR-SDDRHHMPSA-N 0 3 237.368 2.644 50 0 BFAAHN CCOc1ccc(CN(C)CC)cc1OC ZINC000072951249 384503413 /nfs/dbraw/zinc/50/34/13/384503413.db2.gz ZSTVGDGGYZKDPX-UHFFFAOYSA-N 0 3 223.316 2.546 50 0 BFAAHN C/C=C(\C)CN1CCN(Cc2ccccc2)CC1 ZINC000019634900 384531378 /nfs/dbraw/zinc/53/13/78/384531378.db2.gz KPQPTMIJGQHPHD-CRKCGEKBSA-N 0 3 244.382 2.770 50 0 BFAAHN OCC[C@H]1CCCCN1Cc1cccc(F)c1 ZINC000049801414 384567858 /nfs/dbraw/zinc/56/78/58/384567858.db2.gz YIWWOPCKECKCRV-CQSZACIVSA-N 0 3 237.318 2.563 50 0 BFAAHN CC(C)(C)OC(=O)N1CC[C@H](N)c2ccccc21 ZINC000082318982 384665752 /nfs/dbraw/zinc/66/57/52/384665752.db2.gz SBMGKXNAGCGTTA-NSHDSACASA-N 0 3 248.326 2.832 50 0 BFAAHN NCc1cccc(NC(=O)Nc2ccccc2)c1 ZINC000021963179 384712494 /nfs/dbraw/zinc/71/24/94/384712494.db2.gz LRKMXKQTJKKMOQ-UHFFFAOYSA-N 0 3 241.294 2.789 50 0 BFAAHN CCC[C@H](C)NC(=O)[C@@H](C)N(C)CC(C)(C)C ZINC000084740192 384763729 /nfs/dbraw/zinc/76/37/29/384763729.db2.gz WQICVBLPOZPUFJ-NWDGAFQWSA-N 0 3 242.407 2.658 50 0 BFAAHN FC(F)(F)c1ccccc1CNC1CC1 ZINC000022562190 384768036 /nfs/dbraw/zinc/76/80/36/384768036.db2.gz PTJOHRAGNISDHI-UHFFFAOYSA-N 0 3 215.218 2.957 50 0 BFAAHN CCc1ccc(CN2CCC[C@]3(CCOC3)C2)o1 ZINC000095369022 384900799 /nfs/dbraw/zinc/90/07/99/384900799.db2.gz NYYALCOLBTZNSU-HNNXBMFYSA-N 0 3 249.354 2.845 50 0 BFAAHN Cc1cnn(CCN[C@H](C)c2ccccc2F)c1 ZINC000070037153 384965963 /nfs/dbraw/zinc/96/59/63/384965963.db2.gz ZWYXECYCNUEOSE-GFCCVEGCSA-N 0 3 247.317 2.681 50 0 BFAAHN CN(CCNc1nc2ccccc2s1)C1CC1 ZINC000058938159 385037074 /nfs/dbraw/zinc/03/70/74/385037074.db2.gz CVXPZGVKEMHTSV-UHFFFAOYSA-N 0 3 247.367 2.802 50 0 BFAAHN NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000032445522 385162482 /nfs/dbraw/zinc/16/24/82/385162482.db2.gz SUBRFDLWSDKKPS-CYBMUJFWSA-N 0 3 238.762 2.826 50 0 BFAAHN CCS[C@H]1CCCC[C@@H]1NCc1ncc[nH]1 ZINC000096455618 385175911 /nfs/dbraw/zinc/17/59/11/385175911.db2.gz MPBOTMUOOJYSAU-QWRGUYRKSA-N 0 3 239.388 2.564 50 0 BFAAHN CCS[C@@H]1CCCC[C@@H]1NCc1ncc[nH]1 ZINC000096455617 385176206 /nfs/dbraw/zinc/17/62/06/385176206.db2.gz MPBOTMUOOJYSAU-WDEREUQCSA-N 0 3 239.388 2.564 50 0 BFAAHN CN(C/C=C/c1ccco1)CC1(CO)CCCC1 ZINC000065525903 385319633 /nfs/dbraw/zinc/31/96/33/385319633.db2.gz PLURSPQPKGPSQQ-GQCTYLIASA-N 0 3 249.354 2.777 50 0 BFAAHN Cc1ccc2c(c1)CN(CC1CC1)C[C@H](C)O2 ZINC000014879356 385483276 /nfs/dbraw/zinc/48/32/76/385483276.db2.gz NKHICPCQHNNTAR-LBPRGKRZSA-N 0 3 231.339 2.988 50 0 BFAAHN C[C@@H]1C[C@@H]1c1ccc(CN(CCCO)C2CC2)o1 ZINC000051183313 385460908 /nfs/dbraw/zinc/46/09/08/385460908.db2.gz BZHQNDUQWFNPDE-RISCZKNCSA-N 0 3 249.354 2.750 50 0 BFAAHN N[C@H](c1ccccc1)C1(CO)CCCCC1 ZINC000328579611 385490246 /nfs/dbraw/zinc/49/02/46/385490246.db2.gz RHSYYPIQBHUJEE-CYBMUJFWSA-N 0 3 219.328 2.629 50 0 BFAAHN CC(C)(C)[C@@H]1CCC[C@@H]1NCc1cc[nH]n1 ZINC000414536116 385693805 /nfs/dbraw/zinc/69/38/05/385693805.db2.gz MPCYOKRSVIYQNK-NEPJUHHUSA-N 0 3 221.348 2.714 50 0 BFAAHN Cc1ccc2c(c1)nc(CN[C@H](C)C1CC1)n2C ZINC000191503185 387473381 /nfs/dbraw/zinc/47/33/81/387473381.db2.gz ABEYMEJHOZXIEF-LLVKDONJSA-N 0 3 243.354 2.770 50 0 BFAAHN CN(CCSC(C)(C)C)C[C@@H]1CCCO1 ZINC000252492004 387487213 /nfs/dbraw/zinc/48/72/13/387487213.db2.gz MAWDGIWDAALQFN-NSHDSACASA-N 0 3 231.405 2.629 50 0 BFAAHN C[C@H](NC1=NC[C@@H](C)S1)c1ccccc1 ZINC000004207735 388393880 /nfs/dbraw/zinc/39/38/80/388393880.db2.gz ZJIQMPFFCHYYLL-ZJUUUORDSA-N 0 3 220.341 2.829 50 0 BFAAHN C[C@@H](NCCn1cccn1)c1ccccc1Cl ZINC000042538708 388444412 /nfs/dbraw/zinc/44/44/12/388444412.db2.gz BERQWDUXGSPCQT-LLVKDONJSA-N 0 3 249.745 2.887 50 0 BFAAHN Cc1cnn([C@H](C)[C@@H](C)NCc2cccs2)c1 ZINC000069493155 388418029 /nfs/dbraw/zinc/41/80/29/388418029.db2.gz OSLWIWBLUSZKHM-VXGBXAGGSA-N 0 3 249.383 2.992 50 0 BFAAHN Cc1cnn([C@@H](C)[C@H](C)NCc2ccco2)c1 ZINC000069565206 388420550 /nfs/dbraw/zinc/42/05/50/388420550.db2.gz ZVCJLBKAMKUECD-RYUDHWBXSA-N 0 3 233.315 2.524 50 0 BFAAHN C[C@@H]1C[C@H]2CCCC[C@H]2N1Cc1ccon1 ZINC000247566683 388667188 /nfs/dbraw/zinc/66/71/88/388667188.db2.gz RIDCMWWEBZUAEV-NQBHXWOUSA-N 0 3 220.316 2.828 50 0 BFAAHN C[C@H](N)c1cc(F)c(Br)cc1F ZINC000070022559 388698765 /nfs/dbraw/zinc/69/87/65/388698765.db2.gz IEZQFLGEDIUYHZ-BYPYZUCNSA-N 0 3 236.059 2.747 50 0 BFAAHN C[C@@H](NCCC(C)(C)O)c1ccc(F)c(F)c1 ZINC000095984261 388800210 /nfs/dbraw/zinc/80/02/10/388800210.db2.gz PTJXVMKXRYNXEK-SECBINFHSA-N 0 3 243.297 2.776 50 0 BFAAHN FC(F)(F)CCCCNCc1ccccn1 ZINC000095434269 388772036 /nfs/dbraw/zinc/77/20/36/388772036.db2.gz AYARAEDRIFLHAB-UHFFFAOYSA-N 0 3 232.249 2.904 50 0 BFAAHN Cc1cccc(N2CCN(C(C)C)CC2)c1 ZINC000032851056 132335561 /nfs/dbraw/zinc/33/55/61/132335561.db2.gz NFHMBAALDPBYDI-UHFFFAOYSA-N 0 3 218.344 2.525 50 0 BFAAHN c1csc(-c2ccc(N3CCNCC3)cc2)c1 ZINC000041291227 132350112 /nfs/dbraw/zinc/35/01/12/132350112.db2.gz NAIMGPCQQWZVJY-UHFFFAOYSA-N 0 3 244.363 2.825 50 0 BFAAHN Cn1ccc(CN2CCC(C(F)F)CC2)c1 ZINC000335313252 136030898 /nfs/dbraw/zinc/03/08/98/136030898.db2.gz QHPFJINHDZBITA-UHFFFAOYSA-N 0 3 228.286 2.502 50 0 BFAAHN CC(C)Oc1ccc(CNC[C@H]2CCCO2)cc1 ZINC000032104800 167293911 /nfs/dbraw/zinc/29/39/11/167293911.db2.gz PDIRKIBYVFZBNV-OAHLLOKOSA-N 0 3 249.354 2.742 50 0 BFAAHN CCN(CC)[C@@H](CN)c1ccccc1Cl ZINC000019361929 169796686 /nfs/dbraw/zinc/79/66/86/169796686.db2.gz HBCFIRRZLOLLOX-LBPRGKRZSA-N 0 3 226.751 2.682 50 0 BFAAHN CC1CCN(CCOc2ccc(C=O)cc2)CC1 ZINC000009879535 168180625 /nfs/dbraw/zinc/18/06/25/168180625.db2.gz BBLKVUHHQAEJAU-UHFFFAOYSA-N 0 3 247.338 2.610 50 0 BFAAHN CCNCc1cc(Br)ccc1F ZINC000019406419 170124511 /nfs/dbraw/zinc/12/45/11/170124511.db2.gz UBUGKRWECJFDHP-UHFFFAOYSA-N 0 3 232.096 2.698 50 0 BFAAHN CCN[C@@H](c1ccncc1)c1ccc(F)cc1 ZINC000035539833 170148513 /nfs/dbraw/zinc/14/85/13/170148513.db2.gz VJAGYOCDWUWNOW-CQSZACIVSA-N 0 3 230.286 2.920 50 0 BFAAHN CCOC(=O)C[C@@H](N)c1ccc(C(C)C)cc1 ZINC000002582530 170231109 /nfs/dbraw/zinc/23/11/09/170231109.db2.gz QYECSIUAFGVMLM-CYBMUJFWSA-N 0 3 235.327 2.763 50 0 BFAAHN CCOCCCNCc1c(F)cccc1Cl ZINC000002178113 170380591 /nfs/dbraw/zinc/38/05/91/170380591.db2.gz QGLGHAAUGFJHNZ-UHFFFAOYSA-N 0 3 245.725 2.995 50 0 BFAAHN CCOCCN(C)Cc1cccc2[nH]ccc21 ZINC000097051136 170390294 /nfs/dbraw/zinc/39/02/94/170390294.db2.gz YWRHMXQBEFDKQI-UHFFFAOYSA-N 0 3 232.327 2.636 50 0 BFAAHN CC[C@@H]1CC[C@H](N[C@@H]2CCCn3c(C)nnc32)C1 ZINC000097017269 171057255 /nfs/dbraw/zinc/05/72/55/171057255.db2.gz GTHIXYKLNNCXON-FRRDWIJNSA-N 0 3 248.374 2.590 50 0 BFAAHN CN1CCN(Cc2ccc3ccccc3c2)CC1 ZINC000019537357 173088184 /nfs/dbraw/zinc/08/81/84/173088184.db2.gz BLILDGYKPCVLLV-UHFFFAOYSA-N 0 3 240.350 2.587 50 0 BFAAHN CNCc1cnc(-c2ccccc2)s1 ZINC000022864178 173392497 /nfs/dbraw/zinc/39/24/97/173392497.db2.gz KKXGPUAWGDSHKN-UHFFFAOYSA-N 0 3 204.298 2.530 50 0 BFAAHN COCCC[C@@H]1CCCCN1Cc1ccccn1 ZINC000077454752 174262268 /nfs/dbraw/zinc/26/22/68/174262268.db2.gz NPRLHHZIWLAQDJ-HNNXBMFYSA-N 0 3 248.370 2.863 50 0 BFAAHN COCCC[C@@H]1CCCCN1Cc1ccncc1 ZINC000077469892 174262428 /nfs/dbraw/zinc/26/24/28/174262428.db2.gz CJANXHLGOJCTFK-HNNXBMFYSA-N 0 3 248.370 2.863 50 0 BFAAHN COCCC[C@H]1CCCCN1Cc1ccncc1 ZINC000077469893 174265074 /nfs/dbraw/zinc/26/50/74/174265074.db2.gz CJANXHLGOJCTFK-OAHLLOKOSA-N 0 3 248.370 2.863 50 0 BFAAHN COc1ccc(C)cc1[C@@H](C)N[C@@]1(C)CCOC1 ZINC000097038577 175078899 /nfs/dbraw/zinc/07/88/99/175078899.db2.gz DGCUEFWNQLXXMC-DOMZBBRYSA-N 0 3 249.354 2.833 50 0 BFAAHN COc1ccc(CN(C)CCOC(C)C)cc1 ZINC000052927559 175095742 /nfs/dbraw/zinc/09/57/42/175095742.db2.gz VXHKHBLUBIDWML-UHFFFAOYSA-N 0 3 237.343 2.552 50 0 BFAAHN COc1ccc(OC)c(CNC(C)(C)C)c1 ZINC000020282389 175165881 /nfs/dbraw/zinc/16/58/81/175165881.db2.gz IANAEYZIBWBLPA-UHFFFAOYSA-N 0 3 223.316 2.592 50 0 BFAAHN COc1ccc([C@H](N)c2ccccc2)c(OC)c1 ZINC000006018036 175192609 /nfs/dbraw/zinc/19/26/09/175192609.db2.gz IMEJKJODGOOFNC-OAHLLOKOSA-N 0 3 243.306 2.752 50 0 BFAAHN COc1cccc2c1CCN[C@@H]2c1ccccc1 ZINC000019625477 175302249 /nfs/dbraw/zinc/30/22/49/175302249.db2.gz OGUQFAQOSUIREV-MRXNPFEDSA-N 0 3 239.318 2.930 50 0 BFAAHN COc1ccccc1[C@@H]1CC[C@H](C)CN1 ZINC000070632596 175348215 /nfs/dbraw/zinc/34/82/15/175348215.db2.gz ZUBBWBJBJRJFEF-JQWIXIFHSA-N 0 3 205.301 2.756 50 0 BFAAHN COc1ccccc1[C@H]1CC[C@@H](C)CN1 ZINC000070632590 175355510 /nfs/dbraw/zinc/35/55/10/175355510.db2.gz ZUBBWBJBJRJFEF-ZYHUDNBSSA-N 0 3 205.301 2.756 50 0 BFAAHN C[C@@H](N[C@@H]1/C=C/CCCCC1)c1cnn(C)c1 ZINC000242273788 175911160 /nfs/dbraw/zinc/91/11/60/175911160.db2.gz YFXXUAKCYHIXEP-TZMCWYRMSA-N 0 3 233.359 2.960 50 0 BFAAHN C[C@@H]1CN([C@@H]2CCc3ccccc3C2)C[C@@H](C)O1 ZINC000023283509 176314746 /nfs/dbraw/zinc/31/47/46/176314746.db2.gz UEVJCXSVUOEYMD-XJKCOSOUSA-N 0 3 245.366 2.653 50 0 BFAAHN C[C@@H]1CN=C(SCc2ccc(Cl)cc2)N1 ZINC000004323604 176324845 /nfs/dbraw/zinc/32/48/45/176324845.db2.gz CPRHETANJYZEPZ-MRVPVSSYSA-N 0 3 240.759 2.921 50 0 BFAAHN C[C@H]1CN(C2CCCCC2)[C@@H](C)CC1=O ZINC000001227628 177242127 /nfs/dbraw/zinc/24/21/27/177242127.db2.gz ZBMNTDYSMDSDGV-QWRGUYRKSA-N 0 3 209.333 2.619 50 0 BFAAHN C[C@H]1CN(CC2CC2)Cc2ccccc2O1 ZINC000012281281 177245694 /nfs/dbraw/zinc/24/56/94/177245694.db2.gz ZMQVHKVCFAOIFA-NSHDSACASA-N 0 3 217.312 2.680 50 0 BFAAHN CCO[C@H]1C[C@H](N(C)Cc2ccccn2)C1(C)C ZINC000084800737 488100977 /nfs/dbraw/zinc/10/09/77/488100977.db2.gz RLNORTZEIPICSK-KBPBESRZSA-N 0 3 248.370 2.717 50 0 BFAAHN Cc1cnc(CN2CCC3(CCCC3)C2)cn1 ZINC000670460168 487512979 /nfs/dbraw/zinc/51/29/79/487512979.db2.gz XVQREKSOZVFLRP-UHFFFAOYSA-N 0 3 231.343 2.551 50 0 BFAAHN CC[C@H](O)CN1CCc2cc(F)ccc2[C@H]1C ZINC000240551697 522819971 /nfs/dbraw/zinc/81/99/71/522819971.db2.gz GVLMHPPHZZJDSC-MFKMUULPSA-N 0 3 237.318 2.516 50 0 BFAAHN O=C(CNCCc1ccccc1)c1ccccc1 ZINC000002751533 526881214 /nfs/dbraw/zinc/88/12/14/526881214.db2.gz ZKCZNXNVGIPWBN-UHFFFAOYSA-N 0 3 239.318 2.702 50 0 BFAAHN C/C=C\c1ccc(OCCN(C)C)c(OC)c1 ZINC000002825279 592209637 /nfs/dbraw/zinc/20/96/37/592209637.db2.gz LVTSHDUJUWLXHQ-WAYWQWQTSA-N 0 3 235.327 2.669 50 0 BFAAHN C/C=C\CN(C)Cc1ccc(OC)c(OC)c1 ZINC000103338920 592579208 /nfs/dbraw/zinc/57/92/08/592579208.db2.gz GNRVDEGWDVWMNF-WAYWQWQTSA-N 0 3 235.327 2.712 50 0 BFAAHN C[C@H](NCc1noc2c1CCCC2)[C@H]1CC12CC2 ZINC000888095952 635369381 /nfs/dbraw/zinc/36/93/81/635369381.db2.gz GCRYPHDULVCZKE-CMPLNLGQSA-N 0 3 246.354 2.832 50 0 BFAAHN COC[C@@H](C)N(C)Cc1cnc2ccccc2c1 ZINC000952995380 644451343 /nfs/dbraw/zinc/45/13/43/644451343.db2.gz KHHJNYXARAYNJX-GFCCVEGCSA-N 0 3 244.338 2.702 50 0 BFAAHN 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/nfs/dbraw/zinc/78/89/60/343788960.db2.gz YIBCFNLRWRRYLY-GFCCVEGCSA-N 0 3 237.343 2.927 50 0 BFAAHN Fc1ccc(-c2cnc([C@@H]3CCCN3)o2)cc1 ZINC000036162574 343967838 /nfs/dbraw/zinc/96/78/38/343967838.db2.gz SGIBHGOHBSAYQQ-NSHDSACASA-N 0 3 232.258 2.905 50 0 BFAAHN c1c[nH]c([C@H]2CCCN(Cc3ccsc3)C2)n1 ZINC000092073819 345615708 /nfs/dbraw/zinc/61/57/08/345615708.db2.gz CMXZQHQWWITCTD-LBPRGKRZSA-N 0 3 247.367 2.851 50 0 BFAAHN Fc1ccc(CN[C@@H]2CCCc3cn[nH]c32)cc1 ZINC000095967399 345686975 /nfs/dbraw/zinc/68/69/75/345686975.db2.gz KFXRDPOQZPMULW-CYBMUJFWSA-N 0 3 245.301 2.716 50 0 BFAAHN CCN(CC)C[C@@H](O)c1ccccc1Cl ZINC000019784827 347355313 /nfs/dbraw/zinc/35/53/13/347355313.db2.gz IUMFICZMOGWANU-GFCCVEGCSA-N 0 3 227.735 2.715 50 0 BFAAHN Cc1cccc2c(SCCN(C)C)ncnc12 ZINC000095426325 179211904 /nfs/dbraw/zinc/21/19/04/179211904.db2.gz JTKHNSHWFZDRDK-UHFFFAOYSA-N 0 3 247.367 2.592 50 0 BFAAHN COc1cc(CN2CCCC3(CC3)C2)ccc1O ZINC000194995798 347597953 /nfs/dbraw/zinc/59/79/53/347597953.db2.gz ZMQPEJSLBMBNIR-UHFFFAOYSA-N 0 3 247.338 2.777 50 0 BFAAHN Cc1ccccc1OCCNCc1cccnc1 ZINC000019737629 179310596 /nfs/dbraw/zinc/31/05/96/179310596.db2.gz DQDIFVCVLAPRIC-UHFFFAOYSA-N 0 3 242.322 2.559 50 0 BFAAHN Cc1n[nH]cc1CN[C@@H]1CCCc2ccccc21 ZINC000036901609 187392192 /nfs/dbraw/zinc/39/21/92/187392192.db2.gz NLLDNUJOZCHGSW-OAHLLOKOSA-N 0 3 241.338 2.885 50 0 BFAAHN Cc1nc([C@H](C)NC2CCOCC2)c(C)s1 ZINC000036308522 180049712 /nfs/dbraw/zinc/04/97/12/180049712.db2.gz XLGYHSKAQRSBEY-QMMMGPOBSA-N 0 3 240.372 2.590 50 0 BFAAHN Cc1cccc2c(=O)c(CN(C)C)c(C)[nH]c12 ZINC000008714594 180063330 /nfs/dbraw/zinc/06/33/30/180063330.db2.gz UKKVNKUSVHYXTG-UHFFFAOYSA-N 0 3 230.311 2.619 50 0 biogenic BFAAHN Cc1ccc(CN(C)C[C@@H](O)c2ccccc2)o1 ZINC000033015014 350217601 /nfs/dbraw/zinc/21/76/01/350217601.db2.gz VCHUPMJGKSAHAJ-OAHLLOKOSA-N 0 3 245.322 2.753 50 0 BFAAHN CCN(Cc1ccncc1C)C[C@H]1CCCCO1 ZINC000252485474 350911906 /nfs/dbraw/zinc/91/19/06/350911906.db2.gz GWEVARWNBXVYEP-OAHLLOKOSA-N 0 3 248.370 2.781 50 0 BFAAHN Cc1ccc(CN2CCSCC2)c(C)c1 ZINC000000292170 363050430 /nfs/dbraw/zinc/05/04/30/363050430.db2.gz VEAONGCKKWHLCF-UHFFFAOYSA-N 0 3 221.369 2.852 50 0 BFAAHN CC1(C)C[C@H](CNCc2ccco2)CCO1 ZINC000004029647 188102267 /nfs/dbraw/zinc/10/22/67/188102267.db2.gz VWITYRWDKHHLGB-LLVKDONJSA-N 0 3 223.316 2.574 50 0 biogenic BFAAHN C/C(=C\c1ccccc1)CN1CCC[C@H](O)C1 ZINC000023281261 188109187 /nfs/dbraw/zinc/10/91/87/188109187.db2.gz GHLAWSWLBBYGOW-VOMSXAGXSA-N 0 3 231.339 2.547 50 0 BFAAHN OC/C=C/C=C1CCN(Cc2ccccc2)CC1 ZINC000090726650 188144026 /nfs/dbraw/zinc/14/40/26/188144026.db2.gz WHNOLOCULOSWCX-SNAWJCMRSA-N 0 3 243.350 2.757 50 0 BFAAHN C(CN1CCN(CC2CC2)CC1)C1CCCC1 ZINC000096424154 188189060 /nfs/dbraw/zinc/18/90/60/188189060.db2.gz YCISIBNFLATJAE-UHFFFAOYSA-N 0 3 236.403 2.594 50 0 BFAAHN Fc1ccccc1OCCCNCc1ccco1 ZINC000003002195 181014639 /nfs/dbraw/zinc/01/46/39/181014639.db2.gz HVPLLONCFHUFSJ-UHFFFAOYSA-N 0 3 249.285 2.977 50 0 BFAAHN CCN(C(=O)[C@@H](N)CC(C)C)C1CCCCC1 ZINC000035220767 356419562 /nfs/dbraw/zinc/41/95/62/356419562.db2.gz ISGNKPPDWVUVDE-ZDUSSCGKSA-N 0 3 240.391 2.541 50 0 BFAAHN CCc1nc2n(n1)CCC[C@H]2NC1CCCCC1 ZINC000089295925 538579093 /nfs/dbraw/zinc/57/90/93/538579093.db2.gz SCFRUVUBDCNBQV-GFCCVEGCSA-N 0 3 248.374 2.598 50 0 BFAAHN Cc1ccc(CN2CCC[C@](C)(CO)C2)s1 ZINC000093340664 538600097 /nfs/dbraw/zinc/60/00/97/538600097.db2.gz XCKKKDSFWVVZPF-ZDUSSCGKSA-N 0 3 239.384 2.651 50 0 BFAAHN CC1(C)C[C@@H](N[C@@H]2CCOC2)c2ccccc21 ZINC000095983721 538612991 /nfs/dbraw/zinc/61/29/91/538612991.db2.gz UVCYJXMOPGBZSQ-BXUZGUMPSA-N 0 3 231.339 2.788 50 0 BFAAHN CNCc1cc(-c2ccc(Cl)c(F)c2)n[nH]1 ZINC000685949923 538893040 /nfs/dbraw/zinc/89/30/40/538893040.db2.gz WQKJUODCJIFXFJ-UHFFFAOYSA-N 0 3 239.681 2.589 50 0 BFAAHN Fc1ccccc1CN[C@@H]1CCCc2cn[nH]c21 ZINC000095967405 360341302 /nfs/dbraw/zinc/34/13/02/360341302.db2.gz DTIUGVKKTSVUKO-CYBMUJFWSA-N 0 3 245.301 2.716 50 0 BFAAHN CCNC(C)(C)C(=O)c1ccccc1Cl ZINC000096027191 371382241 /nfs/dbraw/zinc/38/22/41/371382241.db2.gz KPJNSHWXNVAFMW-UHFFFAOYSA-N 0 3 225.719 2.911 50 0 BFAAHN CN(C)[C@@H]1COc2c(Cl)cc(Cl)cc2C1 ZINC000096027477 371382608 /nfs/dbraw/zinc/38/26/08/371382608.db2.gz JSXDODZDRXZJTN-VIFPVBQESA-N 0 3 246.137 2.859 50 0 BFAAHN CCN(Cc1cccc(Cl)c1)C[C@@H](C)O ZINC000172563550 373008926 /nfs/dbraw/zinc/00/89/26/373008926.db2.gz ZCMFEDGBWZWQOV-SNVBAGLBSA-N 0 3 227.735 2.543 50 0 BFAAHN Fc1ccc(-c2n[nH]cc2CN2CCCC2)cc1 ZINC000010003123 374267646 /nfs/dbraw/zinc/26/76/46/374267646.db2.gz UESTTZCEOPAESN-UHFFFAOYSA-N 0 3 245.301 2.812 50 0 BFAAHN OC[C@@H]1CCCCN1Cc1cccc(Cl)c1 ZINC000000209396 183116828 /nfs/dbraw/zinc/11/68/28/183116828.db2.gz JLYNMEAUJQGQJV-ZDUSSCGKSA-N 0 3 239.746 2.687 50 0 BFAAHN OC[C@@H]1CCCN(Cc2ccc(Cl)cc2)C1 ZINC000000211184 183118508 /nfs/dbraw/zinc/11/85/08/183118508.db2.gz LIZSEDKZNXDJBH-GFCCVEGCSA-N 0 3 239.746 2.544 50 0 BFAAHN OC[C@@H](N[C@@H]1C=CCCC1)c1cccc(F)c1 ZINC000240934455 183110056 /nfs/dbraw/zinc/11/00/56/183110056.db2.gz JCEQWVHDQXCODB-ZIAGYGMSSA-N 0 3 235.302 2.557 50 0 BFAAHN OC[C@H]1C=C[C@@H](N[C@@H]2CCCc3sccc32)C1 ZINC000195558610 183146884 /nfs/dbraw/zinc/14/68/84/183146884.db2.gz XHQCUWSSCSDLQE-DMDPSCGWSA-N 0 3 249.379 2.652 50 0 BFAAHN O[C@@H](CNCc1ccccc1)c1cccs1 ZINC000032089711 183180408 /nfs/dbraw/zinc/18/04/08/183180408.db2.gz NBWPQIFSGTYSCZ-LBPRGKRZSA-N 0 3 233.336 2.571 50 0 BFAAHN O[C@H]1CCCC[C@@H]1NCc1ccc(Cl)s1 ZINC000051993565 183231184 /nfs/dbraw/zinc/23/11/84/183231184.db2.gz FYANXEZERPROBK-UWVGGRQHSA-N 0 3 245.775 2.795 50 0 BFAAHN O[C@]12CCCC[C@H]1[C@@H](c1ccc(F)cc1)NCC2 ZINC000004487967 183252904 /nfs/dbraw/zinc/25/29/04/183252904.db2.gz DQJVTBCKCFMOEZ-ZNMIVQPWSA-N 0 3 249.329 2.781 50 0 BFAAHN Oc1cc(-c2cccs2)cc2c1OCCNC2 ZINC000091645904 183257542 /nfs/dbraw/zinc/25/75/42/183257542.db2.gz ZQFLTCZBEJWDGJ-UHFFFAOYSA-N 0 3 247.319 2.603 50 0 BFAAHN CCCN(CCO)Cc1cccc(Cl)c1 ZINC000000278423 169167767 /nfs/dbraw/zinc/16/77/67/169167767.db2.gz YTJFYLBDCBTAKY-UHFFFAOYSA-N 0 3 227.735 2.544 50 0 BFAAHN c1c[nH]c([C@@H]2CCCN2CCc2ccncc2)c1 ZINC000069774694 183327776 /nfs/dbraw/zinc/32/77/76/183327776.db2.gz SUIDIQRANAXQEZ-HNNXBMFYSA-N 0 3 241.338 2.789 50 0 BFAAHN CCCN1CCN(CCSC(C)(C)C)CC1 ZINC000252511319 169203447 /nfs/dbraw/zinc/20/34/47/169203447.db2.gz ZYBXWWYOLSIZOF-UHFFFAOYSA-N 0 3 244.448 2.546 50 0 BFAAHN c1ccc(-c2ccc(OC3CNC3)cc2)cc1 ZINC000042769976 183379349 /nfs/dbraw/zinc/37/93/49/183379349.db2.gz IIIPPZPXPMOBMN-UHFFFAOYSA-N 0 3 225.291 2.704 50 0 BFAAHN c1ccc(-c2ccc(COC3CNC3)cc2)cc1 ZINC000042769802 183379875 /nfs/dbraw/zinc/37/98/75/183379875.db2.gz AQJOBJUWGAEKRD-UHFFFAOYSA-N 0 3 239.318 2.842 50 0 BFAAHN c1ccc(-c2ccccc2OC2CNC2)cc1 ZINC000042769877 183381006 /nfs/dbraw/zinc/38/10/06/183381006.db2.gz LOBOXFTYUABNLU-UHFFFAOYSA-N 0 3 225.291 2.704 50 0 BFAAHN CCCNCc1csc(C(C)(C)C)n1 ZINC000040444697 169268978 /nfs/dbraw/zinc/26/89/78/169268978.db2.gz QCKMNDWCSAUNMD-UHFFFAOYSA-N 0 3 212.362 2.940 50 0 BFAAHN CCCN[C@@H](C)C(=O)Nc1cccc(Cl)c1 ZINC000003296811 169274293 /nfs/dbraw/zinc/27/42/93/169274293.db2.gz SOCWAALQOSBVIF-VIFPVBQESA-N 0 3 240.734 2.667 50 0 BFAAHN CCC[C@@H](C)NC(=O)[C@H](C)N(C)CC(C)(C)C ZINC000084740198 169368149 /nfs/dbraw/zinc/36/81/49/169368149.db2.gz WQICVBLPOZPUFJ-NEPJUHHUSA-N 0 3 242.407 2.658 50 0 BFAAHN C[C@@H](N)c1cc(F)c(Br)cc1F ZINC000070022561 259596359 /nfs/dbraw/zinc/59/63/59/259596359.db2.gz IEZQFLGEDIUYHZ-SCSAIBSYSA-N 0 3 236.059 2.747 50 0 BFAAHN C[C@H](N)c1ccc(Br)cc1F ZINC000066054508 383845361 /nfs/dbraw/zinc/84/53/61/383845361.db2.gz BRPFKIPSXUHGSH-YFKPBYRVSA-N 0 3 218.069 2.608 50 0 BFAAHN NCc1cc(Cl)ccc1OC(F)(F)F ZINC000066325571 383857409 /nfs/dbraw/zinc/85/74/09/383857409.db2.gz JDHHWYYMKYZFOI-UHFFFAOYSA-N 0 3 225.597 2.697 50 0 BFAAHN CCOCCN[C@H](C)c1cccc(F)c1 ZINC000035151240 383834880 /nfs/dbraw/zinc/83/48/80/383834880.db2.gz HZCVMBUYWHXSIP-SNVBAGLBSA-N 0 3 211.280 2.513 50 0 BFAAHN NCc1cc(Cl)ccc1OCC1CC1 ZINC000036765171 383909604 /nfs/dbraw/zinc/90/96/04/383909604.db2.gz LQPWFZIPDODLDD-UHFFFAOYSA-N 0 3 211.692 2.588 50 0 BFAAHN CCOCCN[C@@H](C)c1ccc(C)s1 ZINC000036228932 383888838 /nfs/dbraw/zinc/88/88/38/383888838.db2.gz XHLWNBJUVXSQKW-JTQLQIEISA-N 0 3 213.346 2.744 50 0 BFAAHN NCc1cc(Br)ccc1Cl ZINC000036533198 383904964 /nfs/dbraw/zinc/90/49/64/383904964.db2.gz PCLLJCFJFOBGDE-UHFFFAOYSA-N 0 3 220.497 2.561 50 0 BFAAHN C[C@@H]1CO[C@@H](c2cccc(C(F)(F)F)c2)CN1 ZINC000036673388 383905787 /nfs/dbraw/zinc/90/57/87/383905787.db2.gz UBPNZKDCPIULKA-LDYMZIIASA-N 0 3 245.244 2.755 50 0 BFAAHN C[C@H]1CO[C@H](c2cccc(C(F)(F)F)c2)CN1 ZINC000036673387 383906182 /nfs/dbraw/zinc/90/61/82/383906182.db2.gz UBPNZKDCPIULKA-KWQFWETISA-N 0 3 245.244 2.755 50 0 BFAAHN COc1ccc([C@@H](C)NC2CC2)c(F)c1 ZINC000037183797 383954430 /nfs/dbraw/zinc/95/44/30/383954430.db2.gz PBYQLTUZWIOPJD-MRVPVSSYSA-N 0 3 209.264 2.647 50 0 BFAAHN CC(C)C[C@@H](N)c1nc2ccccc2[nH]1 ZINC000004244047 384050922 /nfs/dbraw/zinc/05/09/22/384050922.db2.gz NZXOCEISVOCBCD-SECBINFHSA-N 0 3 203.289 2.609 50 0 BFAAHN FC(F)(F)CCNCc1ccccc1 ZINC000037855244 384029267 /nfs/dbraw/zinc/02/92/67/384029267.db2.gz ABZBPAZWTDQHLE-UHFFFAOYSA-N 0 3 203.207 2.729 50 0 BFAAHN NCc1ccc(C(F)(F)F)cc1Cl ZINC000039957272 384124629 /nfs/dbraw/zinc/12/46/29/384124629.db2.gz ODSDBUOMHSEMBS-UHFFFAOYSA-N 0 3 209.598 2.818 50 0 BFAAHN C[C@@H](NCCn1cccn1)c1cccc(Cl)c1 ZINC000042538966 384153831 /nfs/dbraw/zinc/15/38/31/384153831.db2.gz QZZJMGZCSKNXCO-LLVKDONJSA-N 0 3 249.745 2.887 50 0 BFAAHN C/C(=C\c1ccco1)CN1CC[C@](C)(O)[C@H](C)C1 ZINC000091680613 384138432 /nfs/dbraw/zinc/13/84/32/384138432.db2.gz MGWVSWOKDMVDQO-MVHRNJCLSA-N 0 3 249.354 2.776 50 0 BFAAHN O=Cc1ccccc1OCCCN1CCCCC1 ZINC000008731485 384214388 /nfs/dbraw/zinc/21/43/88/384214388.db2.gz APNWHXAYLQEXJG-UHFFFAOYSA-N 0 3 247.338 2.754 50 0 BFAAHN Cc1nc(C)c(CN[C@H]2CCCSC2)s1 ZINC000084062476 384360837 /nfs/dbraw/zinc/36/08/37/384360837.db2.gz RFFYLRMHKIBMBM-JTQLQIEISA-N 0 3 242.413 2.745 50 0 BFAAHN CC[C@H](NCCCO)c1cccc(Cl)c1F ZINC000135042037 384503611 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