smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)cc([C@@H]2CCN(C(C)C)C2)[nH]1 ZINC000072383189 178199822 /nfs/dbraw/zinc/19/98/22/178199822.db2.gz MZXVPKOHPVEWKP-LLVKDONJSA-N 0 3 220.316 2.293 40 0 BEABHN Cc1ccc(-c2nnc([C@H]3CCCN3)o2)cc1 ZINC000032015759 178341940 /nfs/dbraw/zinc/34/19/40/178341940.db2.gz GLCXWHDXVJLBSR-LLVKDONJSA-N 0 3 229.283 2.470 40 0 BEABHN CN(CCO)Cc1ccc(Cl)c(Cl)c1 ZINC000049633344 342673328 /nfs/dbraw/zinc/67/33/28/342673328.db2.gz UPTZXWDOZCFQJA-UHFFFAOYSA-N 0 3 234.126 2.418 40 0 BEABHN CNc1ncccc1[C@H]1CCCCN1C ZINC000072212551 259317160 /nfs/dbraw/zinc/31/71/60/259317160.db2.gz HMFOOENVYROYNF-LLVKDONJSA-N 0 3 205.305 2.280 40 0 BEABHN Cc1nc(N)ccc1[C@@H]1CCCCN1C ZINC000072218574 259318280 /nfs/dbraw/zinc/31/82/80/259318280.db2.gz UEKDFUSKQWKHJN-NSHDSACASA-N 0 3 205.305 2.129 40 0 BEABHN CN1CCC[C@H]1c1ccc(NC2CC2)nc1 ZINC000072213764 259318338 /nfs/dbraw/zinc/31/83/38/259318338.db2.gz MGBUQNKEGUXJQF-LBPRGKRZSA-N 0 3 217.316 2.423 40 0 BEABHN Nc1ccc2nc(CN3CCCCC3)[nH]c2c1 ZINC000005448564 342764257 /nfs/dbraw/zinc/76/42/57/342764257.db2.gz BOCXJGQDJLZNQU-UHFFFAOYSA-N 0 3 230.315 2.131 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCC[C@H](C)C1 ZINC000035655765 342804558 /nfs/dbraw/zinc/80/45/58/342804558.db2.gz MGVMHLJMIWYJRP-CMPLNLGQSA-N 0 3 213.321 2.060 40 0 BEABHN Cc1[nH]c(=O)ccc1[C@@H](N)c1ccccc1 ZINC000072224810 259321856 /nfs/dbraw/zinc/32/18/56/259321856.db2.gz HWEYITIXZKVIAN-ZDUSSCGKSA-N 0 3 214.268 2.144 40 0 BEABHN CNc1ccc([C@@H](N)c2ccccc2)cn1 ZINC000072225115 259321871 /nfs/dbraw/zinc/32/18/71/259321871.db2.gz IZKKLRRJCJBCOU-ZDUSSCGKSA-N 0 3 213.284 2.171 40 0 BEABHN CC(C)(C)n1nccc1[C@@H]1CCCCN1 ZINC000075869333 259322470 /nfs/dbraw/zinc/32/24/70/259322470.db2.gz UFZWEBFRVWRJDT-JTQLQIEISA-N 0 3 207.321 2.453 40 0 BEABHN CCOc1ccccc1CNCCCOC ZINC000013717973 342870981 /nfs/dbraw/zinc/87/09/81/342870981.db2.gz ZTEAGGSMLLANBU-UHFFFAOYSA-N 0 3 223.316 2.211 40 0 BEABHN CCOc1ccc([C@H](C)NCCOC)cc1 ZINC000019881554 342960675 /nfs/dbraw/zinc/96/06/75/342960675.db2.gz PIEIRCXDEORZFC-NSHDSACASA-N 0 3 223.316 2.382 40 0 BEABHN CCN(CC)[C@@H](CN)c1cc(F)ccc1F ZINC000037233441 349785747 /nfs/dbraw/zinc/78/57/47/349785747.db2.gz NYGAVQPQWVQGDN-LBPRGKRZSA-N 0 3 228.286 2.306 40 0 BEABHN COC(=O)[C@@H](C)CN[C@@H](C)c1ccccc1 ZINC000035133481 343285896 /nfs/dbraw/zinc/28/58/96/343285896.db2.gz KIJCPIKSICZNKI-QWRGUYRKSA-N 0 3 221.300 2.146 40 0 BEABHN Cc1n[nH]c(C)c1[C@@H](N)c1ccccc1 ZINC000036624826 343321477 /nfs/dbraw/zinc/32/14/77/343321477.db2.gz HPERHSNHKQWJBY-LBPRGKRZSA-N 0 3 201.273 2.153 40 0 BEABHN COC(=O)C[C@@H](C)N[C@@H](C)c1ccccc1 ZINC000035747503 343303642 /nfs/dbraw/zinc/30/36/42/343303642.db2.gz QRAFHBCFBWYWHQ-MNOVXSKESA-N 0 3 221.300 2.289 40 0 BEABHN CC(C)N(C(=O)CN)[C@H](C)c1ccc(F)cc1 ZINC000079421200 187263164 /nfs/dbraw/zinc/26/31/64/187263164.db2.gz FDHNXNNCEKNWKS-SNVBAGLBSA-N 0 3 238.306 2.082 40 0 BEABHN Cc1c[nH]c(NC(=N)N2CCc3ccccc32)n1 ZINC000049474259 343599728 /nfs/dbraw/zinc/59/97/28/343599728.db2.gz GJTHNQQUICGSLF-UHFFFAOYSA-N 0 3 241.298 2.127 40 0 BEABHN CC(C)Cn1cc(-c2nc(CN)cs2)cn1 ZINC000095093932 187286743 /nfs/dbraw/zinc/28/67/43/187286743.db2.gz LSCWXRDBBZSVHP-UHFFFAOYSA-N 0 3 236.344 2.121 40 0 BEABHN Cc1cccc2cc3c(nc12)O[C@@H](C)CNC3 ZINC000019236733 179227877 /nfs/dbraw/zinc/22/78/77/179227877.db2.gz HVZSZGYPTREYOE-JTQLQIEISA-N 0 3 228.295 2.414 40 0 BEABHN Cc1ccccc1Cn1cccc1CN ZINC000085581569 179294425 /nfs/dbraw/zinc/29/44/25/179294425.db2.gz UWWLJAZAPUJEJC-UHFFFAOYSA-N 0 3 200.285 2.304 40 0 BEABHN C[C@H](CCCCCC1C=CC(=O)O1)[C@H](C)O ZINC000014490842 362889610 /nfs/dbraw/zinc/88/96/10/362889610.db2.gz AEPMKZIOUKHDOO-WOPDTQHZSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN Cc1ccc(F)cc1CN1CCC[C@H](O)C1 ZINC000038539894 348705164 /nfs/dbraw/zinc/70/51/64/348705164.db2.gz KGVBZRPUUVNUFK-ZDUSSCGKSA-N 0 3 223.291 2.091 40 0 BEABHN COC(=O)[C@@H](C(C)C)N1CCCCCC1 ZINC000022123395 350084340 /nfs/dbraw/zinc/08/43/40/350084340.db2.gz XDQPQKPDOHHYTL-LLVKDONJSA-N 0 3 213.321 2.060 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCC(C)CC1 ZINC000022123478 350084475 /nfs/dbraw/zinc/08/44/75/350084475.db2.gz VXUVXYLGQNSDNZ-GFCCVEGCSA-N 0 3 213.321 2.060 40 0 BEABHN Cc1nc([C@@H]2CCN(C)C2)c2sccn12 ZINC000257327373 180044355 /nfs/dbraw/zinc/04/43/55/180044355.db2.gz XBBYBNKRGXZTQM-SECBINFHSA-N 0 3 221.329 2.123 40 0 BEABHN CC(=O)CCN1CCc2ccccc2C1 ZINC000001675930 188274306 /nfs/dbraw/zinc/27/43/06/188274306.db2.gz XNDPPXXLNZOULZ-UHFFFAOYSA-N 0 3 203.285 2.024 40 0 BEABHN CN1CCC(O)(c2ccc(Cl)c(F)c2)CC1 ZINC000079030387 188291427 /nfs/dbraw/zinc/29/14/27/188291427.db2.gz ZYBMVCZREHLXME-UHFFFAOYSA-N 0 3 243.709 2.392 40 0 BEABHN CCOc1ccc([C@H](CO)N2CCCC2)cc1 ZINC000041265939 358747748 /nfs/dbraw/zinc/74/77/48/358747748.db2.gz PMKVULKWGMDLAQ-AWEZNQCLSA-N 0 3 235.327 2.215 40 0 BEABHN CCN1CCC[C@H]1c1ccc(N(C)C)nc1 ZINC000072212588 259525937 /nfs/dbraw/zinc/52/59/37/259525937.db2.gz QWHIRYRSSNOGCQ-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN NC1(c2ccc(C(F)(F)F)cn2)CC1 ZINC000091691820 181334196 /nfs/dbraw/zinc/33/41/96/181334196.db2.gz YYCVEHOBBYFBIN-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN Cc1cc([C@H]2CCCN2C)c[nH]c1=S ZINC000072218246 259528984 /nfs/dbraw/zinc/52/89/84/259528984.db2.gz XNYOUKMMXOSSOY-SNVBAGLBSA-N 0 3 208.330 2.445 40 0 BEABHN OCCOC[C@@H]1CCCCN1Cc1ccccc1 ZINC000079390544 183085850 /nfs/dbraw/zinc/08/58/50/183085850.db2.gz ZSLPPTNIOXWNFI-HNNXBMFYSA-N 0 3 249.354 2.050 40 0 BEABHN OC[C@@H](c1ccccc1Cl)N1CCCC1 ZINC000041246393 183114747 /nfs/dbraw/zinc/11/47/47/183114747.db2.gz GVSPIIQXKGZSAX-LBPRGKRZSA-N 0 3 225.719 2.469 40 0 BEABHN OC[C@@H](c1cccc(Cl)c1)N1CCCC1 ZINC000041246409 183114798 /nfs/dbraw/zinc/11/47/98/183114798.db2.gz RHMXXHRADUWXPG-LBPRGKRZSA-N 0 3 225.719 2.469 40 0 BEABHN OC[C@H](c1cccc(Cl)c1)N1CCCC1 ZINC000041246407 183145127 /nfs/dbraw/zinc/14/51/27/183145127.db2.gz RHMXXHRADUWXPG-GFCCVEGCSA-N 0 3 225.719 2.469 40 0 BEABHN c1cc([C@H]2CCCN(Cc3ccncc3)C2)n[nH]1 ZINC000072187763 183342081 /nfs/dbraw/zinc/34/20/81/183342081.db2.gz KGQVCDKEBFLIOC-ZDUSSCGKSA-N 0 3 242.326 2.184 40 0 BEABHN CCCNCC(=O)Nc1cccc(Cl)c1 ZINC000001672726 169256240 /nfs/dbraw/zinc/25/62/40/169256240.db2.gz HEWZDCKITPVSQM-UHFFFAOYSA-N 0 3 226.707 2.278 40 0 BEABHN c1ccc(CN2CCN(CC3CC3)CC2)cc1 ZINC000019366694 183398748 /nfs/dbraw/zinc/39/87/48/183398748.db2.gz YKSRZPBILWBLSW-UHFFFAOYSA-N 0 3 230.355 2.214 40 0 BEABHN CC(C)(C)OC(=O)N1CCC(N2CCC2)CC1 ZINC000087493438 383848930 /nfs/dbraw/zinc/84/89/30/383848930.db2.gz DXDSHEWYMGOXRR-UHFFFAOYSA-N 0 3 240.347 2.092 40 0 BEABHN NCc1cccc(F)c1Br ZINC000066348116 383861517 /nfs/dbraw/zinc/86/15/17/383861517.db2.gz ZTILVEXWKKYWNQ-UHFFFAOYSA-N 0 3 204.042 2.047 40 0 BEABHN CC(=O)[C@](C)(CCN(C)C)c1ccccc1 ZINC000001593231 383909841 /nfs/dbraw/zinc/90/98/41/383909841.db2.gz MSAVGSNUZXCEJN-AWEZNQCLSA-N 0 3 219.328 2.485 40 0 BEABHN NC[C@@H](c1ccc(F)c(F)c1)N1CCCC1 ZINC000022167264 383984571 /nfs/dbraw/zinc/98/45/71/383984571.db2.gz YCCYMMUPEGAVFC-LBPRGKRZSA-N 0 3 226.270 2.060 40 0 BEABHN CC(C)(C)OC(=O)N1CCN[C@H](C(C)(C)C)C1 ZINC000071863763 384002708 /nfs/dbraw/zinc/00/27/08/384002708.db2.gz LCTYDUNZQLEACC-JTQLQIEISA-N 0 3 242.363 2.241 40 0 BEABHN Cc1cc(C)cc(C2(O)CCN(C)CC2)c1 ZINC000037745908 384007943 /nfs/dbraw/zinc/00/79/43/384007943.db2.gz KUYFULLEXFAPNT-UHFFFAOYSA-N 0 3 219.328 2.217 40 0 BEABHN CN(C)C[C@@H]1CCCc2ccccc2C1=O ZINC000005207924 384105672 /nfs/dbraw/zinc/10/56/72/384105672.db2.gz KXZUEKMRAUIUJL-LBPRGKRZSA-N 0 3 217.312 2.383 40 0 BEABHN C[C@H]1[C@H]2C[C@H]([C@@H](CN(C)C)C2=O)C1(C)C ZINC000005955058 384141098 /nfs/dbraw/zinc/14/10/98/384141098.db2.gz IORDCIHONMRMKU-LNFKQOIKSA-N 0 3 209.333 2.045 40 0 BEABHN CO[C@H](CN)c1cccc(Br)c1 ZINC000043022368 384170568 /nfs/dbraw/zinc/17/05/68/384170568.db2.gz CNINIIWEUVZROX-SECBINFHSA-N 0 3 230.105 2.095 40 0 BEABHN CCN(CC)CCNCc1ccc(C)o1 ZINC000095188437 384365991 /nfs/dbraw/zinc/36/59/91/384365991.db2.gz URWVUYWMNPKDLX-UHFFFAOYSA-N 0 3 210.321 2.019 40 0 BEABHN Cn1ncc(Cl)c1[C@H]1CCCCCN1 ZINC000019288569 384514924 /nfs/dbraw/zinc/51/49/24/384514924.db2.gz KOEIVZDNPNYLIH-SECBINFHSA-N 0 3 213.712 2.278 40 0 BEABHN Cn1ncc(Cl)c1[C@@H]1CCCCCN1 ZINC000019288568 384516320 /nfs/dbraw/zinc/51/63/20/384516320.db2.gz KOEIVZDNPNYLIH-VIFPVBQESA-N 0 3 213.712 2.278 40 0 BEABHN CO[C@@](C(=N)N)(c1ccccc1)C(F)(F)F ZINC000199556565 384521207 /nfs/dbraw/zinc/52/12/07/384521207.db2.gz WFNMKCBIWAWLBF-SECBINFHSA-N 0 3 232.205 2.027 40 0 BEABHN CCC[C@H](C(=O)OC)N1CCC[C@@H](C)C1 ZINC000022538663 384766936 /nfs/dbraw/zinc/76/69/36/384766936.db2.gz KXYNBVINDFDWQW-GHMZBOCLSA-N 0 3 213.321 2.060 40 0 BEABHN COc1cccc(NC(=O)[C@H]2CCCCCN2)c1 ZINC000083896429 384920631 /nfs/dbraw/zinc/92/06/31/384920631.db2.gz UKHXIDNZFPRNPV-CYBMUJFWSA-N 0 3 248.326 2.166 40 0 BEABHN c1cnc(NC2CC2)c([C@@H]2CCCCN2)c1 ZINC000072213730 385084488 /nfs/dbraw/zinc/08/44/88/385084488.db2.gz KHBGOMXKMJIPJB-LBPRGKRZSA-N 0 3 217.316 2.471 40 0 BEABHN CCOc1ncccc1[C@H]1CCCCN1 ZINC000072211852 385075962 /nfs/dbraw/zinc/07/59/62/385075962.db2.gz PSKVIWVRHQYDEN-LLVKDONJSA-N 0 3 206.289 2.295 40 0 BEABHN CNc1ccc([C@H](N)c2ccccc2)c(C)n1 ZINC000072224108 385115782 /nfs/dbraw/zinc/11/57/82/385115782.db2.gz XZCIULWRVROEDG-CQSZACIVSA-N 0 3 227.311 2.480 40 0 BEABHN CCN1CCC[C@@H]1c1cnc(N)c(C)c1 ZINC000072218431 385100936 /nfs/dbraw/zinc/10/09/36/385100936.db2.gz VMWWWYACWAJDNS-LLVKDONJSA-N 0 3 205.305 2.129 40 0 BEABHN CNc1ncc([C@H]2CCCN2C)cc1C ZINC000072218966 385105136 /nfs/dbraw/zinc/10/51/36/385105136.db2.gz BKKQCJIJJHRBSG-LLVKDONJSA-N 0 3 205.305 2.198 40 0 BEABHN Clc1ccc(-n2cc3c(n2)CCNC3)cc1 ZINC000096510408 385249552 /nfs/dbraw/zinc/24/95/52/385249552.db2.gz GXFCLTWRXUVNKE-UHFFFAOYSA-N 0 3 233.702 2.171 40 0 BEABHN CC(C)c1nccn1[C@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510526 385249961 /nfs/dbraw/zinc/24/99/61/385249961.db2.gz DZALLZYRMODTAK-QWHCGFSZSA-N 0 3 249.358 2.042 40 0 BEABHN CCCCN1CCN(Cc2ccccc2N)CC1 ZINC000096523735 385269440 /nfs/dbraw/zinc/26/94/40/385269440.db2.gz LMNAJCZGBITKEE-UHFFFAOYSA-N 0 3 247.386 2.187 40 0 BEABHN CCSc1ncc(CN[C@H](C)CC)cn1 ZINC000062717302 385711798 /nfs/dbraw/zinc/71/17/98/385711798.db2.gz GFNOPXYSDSSSFX-SECBINFHSA-N 0 3 225.361 2.477 40 0 BEABHN CCN(CC)Cc1cccn1CCCOC ZINC000225308893 386184508 /nfs/dbraw/zinc/18/45/08/386184508.db2.gz AEPZDTCYBSMVCY-UHFFFAOYSA-N 0 3 224.348 2.366 40 0 BEABHN C[C@@H](N)c1ccc(OCC(F)(F)F)cn1 ZINC000072233133 386134803 /nfs/dbraw/zinc/13/48/03/386134803.db2.gz GWMLEFYJEKOQMC-ZCFIWIBFSA-N 0 3 220.194 2.042 40 0 BEABHN CCN(CC)[C@@H](CN)c1ccccc1OC ZINC000038808900 386142564 /nfs/dbraw/zinc/14/25/64/386142564.db2.gz FTKHTUNOIFYGLO-LBPRGKRZSA-N 0 3 222.332 2.037 40 0 BEABHN Fc1cccc(F)c1N1CCN[C@H]2CCC[C@H]21 ZINC000218847764 386262767 /nfs/dbraw/zinc/26/27/67/386262767.db2.gz JQRHECGNOBAGTD-NWDGAFQWSA-N 0 3 238.281 2.296 40 0 BEABHN c1ccc2c(c1)C[C@@H](CN1CCSCC1)N2 ZINC000087655851 386958900 /nfs/dbraw/zinc/95/89/00/386958900.db2.gz YMZYTNWAJQQRRN-LBPRGKRZSA-N 0 3 234.368 2.072 40 0 BEABHN CC(C)[C@H](N)c1nc2cnccc2n1C1CC1 ZINC000088866288 386987766 /nfs/dbraw/zinc/98/77/66/386987766.db2.gz DODRXJUACMFNOC-LBPRGKRZSA-N 0 3 230.315 2.422 40 0 BEABHN Cc1nnc([C@H]2CCN(Cc3ccccc3)C2)o1 ZINC000049169159 387420037 /nfs/dbraw/zinc/42/00/37/387420037.db2.gz LBZYNTQTLNWGDW-ZDUSSCGKSA-N 0 3 243.310 2.368 40 0 biogenic,in-vitro BEABHN Cc1nnc([C@H]2CCN(Cc3cccs3)C2)o1 ZINC000049169242 387420727 /nfs/dbraw/zinc/42/07/27/387420727.db2.gz RJMBSBVZUJVSME-JTQLQIEISA-N 0 3 249.339 2.429 40 0 biogenic,in-vitro BEABHN CC(C)CCNCc1ccn(C(F)F)n1 ZINC000256051471 387858642 /nfs/dbraw/zinc/85/86/42/387858642.db2.gz JHBIVIQLCWHSMJ-UHFFFAOYSA-N 0 3 217.263 2.414 40 0 BEABHN CCCn1nc(C)cc1CNCCCOCC ZINC000256052208 387861289 /nfs/dbraw/zinc/86/12/89/387861289.db2.gz MIUZGMIZUSKPJQ-UHFFFAOYSA-N 0 3 239.363 2.118 40 0 BEABHN CC(C)CCNCc1ccn(CC(F)F)n1 ZINC000256054415 387862399 /nfs/dbraw/zinc/86/23/99/387862399.db2.gz WEERXLZCPXTACQ-UHFFFAOYSA-N 0 3 231.290 2.284 40 0 BEABHN CCCCNCc1cc(C(F)(F)F)n(C)n1 ZINC000256053633 387863392 /nfs/dbraw/zinc/86/33/92/387863392.db2.gz SERVKKXPDJDCKP-UHFFFAOYSA-N 0 3 235.253 2.329 40 0 BEABHN CCCn1c(C)cc(CNCCOC)c1C ZINC000223659288 388656615 /nfs/dbraw/zinc/65/66/15/388656615.db2.gz DEZTXKBZRKGJMT-UHFFFAOYSA-N 0 3 224.348 2.251 40 0 BEABHN c1cc(N2CCC[C@H](c3ccncn3)C2)ccn1 ZINC000072356919 132396248 /nfs/dbraw/zinc/39/62/48/132396248.db2.gz HBPOAXMXQSQZTN-LBPRGKRZSA-N 0 3 240.310 2.256 40 0 BEABHN CCC[C@@H]1NCCN(C(=O)OC(C)(C)C)[C@@H]1C ZINC000034781549 398015182 /nfs/dbraw/zinc/01/51/82/398015182.db2.gz OEBUSDBRXUSYID-MNOVXSKESA-N 0 3 242.363 2.384 40 0 BEABHN CCC[C@@H]1NCCN(C(=O)OC(C)(C)C)[C@H]1C ZINC000034781546 398015494 /nfs/dbraw/zinc/01/54/94/398015494.db2.gz OEBUSDBRXUSYID-QWRGUYRKSA-N 0 3 242.363 2.384 40 0 BEABHN CCCOc1ccc(OC)cc1CNC ZINC000034655745 398078252 /nfs/dbraw/zinc/07/82/52/398078252.db2.gz SGWBGBVBXRKCGE-UHFFFAOYSA-N 0 3 209.289 2.203 40 0 BEABHN Brc1ccc2c(c1)[C@]1(CCN1)CO2 ZINC000306145657 166099128 /nfs/dbraw/zinc/09/91/28/166099128.db2.gz MGUDYPAFNSTDTI-JTQLQIEISA-N 0 3 240.100 2.030 40 0 BEABHN Cc1c(-c2ccc(F)cc2)nc(N)n1C ZINC000199560707 411208126 /nfs/dbraw/zinc/20/81/26/411208126.db2.gz JFBPPBTZSQPUPT-UHFFFAOYSA-N 0 3 205.236 2.117 40 0 BEABHN CCNCc1cnn(CC2CC(C)C2)c1 ZINC000096509124 170130340 /nfs/dbraw/zinc/13/03/40/170130340.db2.gz JDSWZIFDHYXJIR-UHFFFAOYSA-N 0 3 207.321 2.039 40 0 BEABHN CCN[C@@H](C)C(=O)c1cccc(C)c1C ZINC000299817222 170139274 /nfs/dbraw/zinc/13/92/74/170139274.db2.gz MXBQQSYOKGUCTH-NSHDSACASA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOC(=O)[C@H](C)N1CCCCCCC1 ZINC000001593278 170266351 /nfs/dbraw/zinc/26/63/51/170266351.db2.gz SONFEJOFNQXGFB-NSHDSACASA-N 0 3 213.321 2.204 40 0 BEABHN CCOCCCNCc1cnn(C(C)C)c1C ZINC000256052390 170381729 /nfs/dbraw/zinc/38/17/29/170381729.db2.gz NDGCIEOEJOJILQ-UHFFFAOYSA-N 0 3 239.363 2.289 40 0 BEABHN CC[C@@H]1c2cc(OC)c(O)cc2CCN1C ZINC000003847422 171162115 /nfs/dbraw/zinc/16/21/15/171162115.db2.gz CZISOUSQPMDBJE-LLVKDONJSA-N 0 3 221.300 2.340 40 0 BEABHN CCn1c(C)ccc1CNC[C@H]1CCCO1 ZINC000226019149 172138122 /nfs/dbraw/zinc/13/81/22/172138122.db2.gz AALKKSJWLGARNS-CYBMUJFWSA-N 0 3 222.332 2.085 40 0 BEABHN CCn1ncc(CNCCc2ccccc2)c1F ZINC000256054654 172255295 /nfs/dbraw/zinc/25/52/95/172255295.db2.gz XFCCWVNOGZJLCD-UHFFFAOYSA-N 0 3 247.317 2.374 40 0 BEABHN CN1CCC[C@@H](c2cccc3nccn32)C1 ZINC000257326719 173021945 /nfs/dbraw/zinc/02/19/45/173021945.db2.gz WYHSVWHQSPTQPP-LLVKDONJSA-N 0 3 215.300 2.144 40 0 BEABHN CNCc1cc(-c2ccc(F)cc2)no1 ZINC000035655521 173385343 /nfs/dbraw/zinc/38/53/43/173385343.db2.gz RUSSAIUOPGIYCW-UHFFFAOYSA-N 0 3 206.220 2.200 40 0 BEABHN COCCNCc1cn(C2CCCC2)nc1C ZINC000080076709 174335717 /nfs/dbraw/zinc/33/57/17/174335717.db2.gz ACKDTEHIRXTAIT-UHFFFAOYSA-N 0 3 237.347 2.043 40 0 BEABHN COc1cc2nc(C)cc(N)c2cc1OC ZINC000050870076 175027995 /nfs/dbraw/zinc/02/79/95/175027995.db2.gz QDKFZHPCBZJSQK-UHFFFAOYSA-N 0 3 218.256 2.143 40 0 BEABHN COc1ccc([C@@H]2CNCCN2C(C)C)cc1 ZINC000077369923 175184045 /nfs/dbraw/zinc/18/40/45/175184045.db2.gz DKBLZPOXUPBSLH-AWEZNQCLSA-N 0 3 234.343 2.050 40 0 BEABHN COc1cccc([C@H](CN)OC(C)C)c1 ZINC000043030102 175294205 /nfs/dbraw/zinc/29/42/05/175294205.db2.gz GSAAQNXSOJUTIG-LBPRGKRZSA-N 0 3 209.289 2.120 40 0 BEABHN COc1ccccc1-c1n[nH]c([C@@H](N)C(C)C)n1 ZINC000095534762 175310535 /nfs/dbraw/zinc/31/05/35/175310535.db2.gz KMQBTGFOKOAMAJ-NSHDSACASA-N 0 3 246.314 2.136 40 0 BEABHN C[C@H](O)[C@@H](C)CCCCCC1C=CC(=O)O1 ZINC000225278031 177003128 /nfs/dbraw/zinc/00/31/28/177003128.db2.gz AEPMKZIOUKHDOO-SDDRHHMPSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN C[C@H](CCCCCC1C=CC(=O)O1)[C@H](C)O ZINC000225278071 177010183 /nfs/dbraw/zinc/01/01/83/177010183.db2.gz AEPMKZIOUKHDOO-GRYCIOLGSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN C[C@H]1C[C@H]2CN(Cc3ccccn3)CC[C@@H]2O1 ZINC000096045896 177387452 /nfs/dbraw/zinc/38/74/52/177387452.db2.gz YJUILXHWEKGUKU-OBJOEFQTSA-N 0 3 232.327 2.081 40 0 BEABHN C[C@H]1Cc2cc(C(=O)CCN(C)C)ccc2O1 ZINC000005534413 177388920 /nfs/dbraw/zinc/38/89/20/177388920.db2.gz VBYSKZXLNUGJFA-JTQLQIEISA-N 0 3 233.311 2.144 40 0 BEABHN CCCCCNC(=O)CC1CCN(C)CC1 ZINC000074920973 520189984 /nfs/dbraw/zinc/18/99/84/520189984.db2.gz IKZBJBCWDFWFFM-UHFFFAOYSA-N 0 3 226.364 2.025 40 0 BEABHN Brc1csc2c1CCNC2 ZINC000237973888 518237742 /nfs/dbraw/zinc/23/77/42/518237742.db2.gz ZFYOLSSGMWTLBL-UHFFFAOYSA-N 0 3 218.119 2.156 40 0 BEABHN Cc1cccc2c(C)cc(N(C)N)nc12 ZINC000199550426 524928996 /nfs/dbraw/zinc/92/89/96/524928996.db2.gz OSRPHZCYJCTPDT-UHFFFAOYSA-N 0 3 201.273 2.162 40 0 BEABHN CC(C)CN1CC(c2[nH]nc3ncccc32)C1 ZINC000072361126 343980036 /nfs/dbraw/zinc/98/00/36/343980036.db2.gz ONJRFMRWWYCQHV-UHFFFAOYSA-N 0 3 230.315 2.013 40 0 BEABHN CC(C)C[C@]1(O)CCNC[C@@H]1Oc1ccccc1 ZINC000257242222 187331078 /nfs/dbraw/zinc/33/10/78/187331078.db2.gz IBOPEAXBYROHAC-LSDHHAIUSA-N 0 3 249.354 2.205 40 0 BEABHN NCc1nccc2c(Br)cccc21 ZINC000072206997 259314658 /nfs/dbraw/zinc/31/46/58/259314658.db2.gz YVJNZRQLCWGCEO-UHFFFAOYSA-N 0 3 237.100 2.456 40 0 BEABHN CCOC(=O)C[C@@H](NC)c1ccc(F)cc1 ZINC000072210279 259316476 /nfs/dbraw/zinc/31/64/76/259316476.db2.gz HOSWPHPJGUPZOJ-LLVKDONJSA-N 0 3 225.263 2.039 40 0 BEABHN CNc1ncccc1[C@@H]1CCCCN1C ZINC000072212550 259317214 /nfs/dbraw/zinc/31/72/14/259317214.db2.gz HMFOOENVYROYNF-NSHDSACASA-N 0 3 205.305 2.280 40 0 BEABHN C[C@@H](CN(C)C)Oc1ccc2c(c1)C(=O)[C@@H](C)C2 ZINC000001675078 342708322 /nfs/dbraw/zinc/70/83/22/342708322.db2.gz NWMZWVSNWLBQCA-QWRGUYRKSA-N 0 3 247.338 2.390 40 0 BEABHN CN(C)Cc1ccccc1CC(C)(C)O ZINC000001693776 342709728 /nfs/dbraw/zinc/70/97/28/342709728.db2.gz BIGJCQVKHFYTKC-UHFFFAOYSA-N 0 3 207.317 2.062 40 0 BEABHN CCCO[C@@H](C)c1ccc([C@H](N)CO)cc1 ZINC000072220199 259319042 /nfs/dbraw/zinc/31/90/42/259319042.db2.gz DFXQALFMJDURLV-GXFFZTMASA-N 0 3 223.316 2.166 40 0 BEABHN Cc1cc([C@@H](N)c2ccccc2)c[nH]c1=O ZINC000072222724 259320610 /nfs/dbraw/zinc/32/06/10/259320610.db2.gz YZDDVINNUUKRHQ-LBPRGKRZSA-N 0 3 214.268 2.144 40 0 BEABHN CO[C@@H](CN)c1cccc(Br)c1 ZINC000043022366 342785990 /nfs/dbraw/zinc/78/59/90/342785990.db2.gz CNINIIWEUVZROX-VIFPVBQESA-N 0 3 230.105 2.095 40 0 BEABHN CNc1ncc([C@@H](N)c2ccccc2)cc1C ZINC000072222028 259320152 /nfs/dbraw/zinc/32/01/52/259320152.db2.gz SODZQLXOGCIWCJ-ZDUSSCGKSA-N 0 3 227.311 2.480 40 0 BEABHN Cc1cc(=O)[nH]cc1[C@H](N)c1ccccc1 ZINC000072223767 259321528 /nfs/dbraw/zinc/32/15/28/259321528.db2.gz NZALABKEVQOPQX-CYBMUJFWSA-N 0 3 214.268 2.144 40 0 BEABHN N[C@H](c1ccccc1)C1=CC2=NC=N[C@@H]2C=C1 ZINC000329044449 398297717 /nfs/dbraw/zinc/29/77/17/398297717.db2.gz SXPRIHNODDVTCR-TZMCWYRMSA-N 0 3 223.279 2.034 40 0 BEABHN Cc1ccc(C)c2nc3c(cc12)CNCCO3 ZINC000019134716 342942412 /nfs/dbraw/zinc/94/24/12/342942412.db2.gz IMLPUGPNFHYSON-UHFFFAOYSA-N 0 3 228.295 2.334 40 0 BEABHN C/C=C/[C@H]1NCCc2cc(OC)c(OC)cc21 ZINC000022113451 343039950 /nfs/dbraw/zinc/03/99/50/343039950.db2.gz UOCYGISMICKYAI-ZYOFXKKJSA-N 0 3 233.311 2.467 40 0 BEABHN Cc1cc(-n2cccn2)c2cccc(O)c2n1 ZINC000021984891 343032125 /nfs/dbraw/zinc/03/21/25/343032125.db2.gz CGFXFJLDDGWLRC-UHFFFAOYSA-N 0 3 225.251 2.435 40 0 BEABHN Cc1ccc(NC(=O)[C@@H](N)C(C)C)c(F)c1 ZINC000020372553 343277588 /nfs/dbraw/zinc/27/75/88/343277588.db2.gz QTKPVFFJKQSPKV-NSHDSACASA-N 0 3 224.279 2.056 40 0 BEABHN C[C@H](CC(=O)N1CCCNCC1)CC(C)(C)C ZINC000036889235 343326307 /nfs/dbraw/zinc/32/63/07/343326307.db2.gz GEAOAXXILQQRHM-GFCCVEGCSA-N 0 3 240.391 2.271 40 0 BEABHN CC(C)N1CC[C@@H](Nc2ccnc(Cl)n2)C1 ZINC000038579681 187255440 /nfs/dbraw/zinc/25/54/40/187255440.db2.gz ZRRCHVQXBQFVQU-SECBINFHSA-N 0 3 240.738 2.025 40 0 BEABHN CC(C)(C)OC(=O)NCc1ccccc1CN ZINC000047844195 343566978 /nfs/dbraw/zinc/56/69/78/343566978.db2.gz GUYQLFMVQPGMOE-UHFFFAOYSA-N 0 3 236.315 2.170 40 0 BEABHN CC(=O)NCc1ccccc1CN1CCCCC1 ZINC000052527961 187271154 /nfs/dbraw/zinc/27/11/54/187271154.db2.gz QYDAHHJLOFUTEX-UHFFFAOYSA-N 0 3 246.354 2.309 40 0 BEABHN Cc1cccc(Cn2cccc2CN)c1 ZINC000049453088 179109522 /nfs/dbraw/zinc/10/95/22/179109522.db2.gz GXAQBHYDBTZQDB-UHFFFAOYSA-N 0 3 200.285 2.304 40 0 BEABHN CCCn1c2ccccc2nc1[C@H](C)N ZINC000019734259 347268516 /nfs/dbraw/zinc/26/85/16/347268516.db2.gz NFKKKXLICUUHHD-VIFPVBQESA-N 0 3 203.289 2.466 40 0 BEABHN Cc1ccccc1[C@H](CN)N1C[C@@H](C)O[C@@H](C)C1 ZINC000022163983 179342674 /nfs/dbraw/zinc/34/26/74/179342674.db2.gz KUIMRTKOXCKTBR-GUTXKFCHSA-N 0 3 248.370 2.104 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCCCCC1 ZINC000022538610 350113364 /nfs/dbraw/zinc/11/33/64/350113364.db2.gz UAXGEFPROGRJKY-GFCCVEGCSA-N 0 3 213.321 2.204 40 0 BEABHN COC(=O)[C@H](C(C)C)N1CCCC[C@@H]1C ZINC000022123325 350084436 /nfs/dbraw/zinc/08/44/36/350084436.db2.gz LGVTXLWASYUXKR-QWRGUYRKSA-N 0 3 213.321 2.058 40 0 BEABHN Cc1nc2nc(CN)ccc2c(C)c1C ZINC000095533183 180114532 /nfs/dbraw/zinc/11/45/32/180114532.db2.gz FHSHGTWMXDYGCK-UHFFFAOYSA-N 0 3 201.273 2.014 40 0 BEABHN CCN1CCC[C@@H](Oc2ccccc2N)C1 ZINC000020351893 350490934 /nfs/dbraw/zinc/49/09/34/350490934.db2.gz PYOLIBDAFLUYTO-LLVKDONJSA-N 0 3 220.316 2.132 40 0 BEABHN CC(=O)O[C@]1(c2ccccc2)C[C@@H](C)CN(C)C1 ZINC000004474743 188277100 /nfs/dbraw/zinc/27/71/00/188277100.db2.gz QSTBERFREDOMJD-IUODEOHRSA-N 0 3 247.338 2.417 40 0 BEABHN CN1CCC(OC(=O)Nc2ccccc2)CC1 ZINC000006169406 188278280 /nfs/dbraw/zinc/27/82/80/188278280.db2.gz IPRFNMZHDAOFNJ-UHFFFAOYSA-N 0 3 234.299 2.329 40 0 BEABHN COc1cc(Br)c(CN)cc1F ZINC000169800870 188338340 /nfs/dbraw/zinc/33/83/40/188338340.db2.gz MWESMYXRFXRZBD-UHFFFAOYSA-N 0 3 234.068 2.056 40 0 BEABHN CC(C)N1CCC[C@@]1(C)c1ccnc2ccnn21 ZINC000257279969 188369878 /nfs/dbraw/zinc/36/98/78/188369878.db2.gz OIYCKMHRDOZGTN-AWEZNQCLSA-N 0 3 244.342 2.449 40 0 BEABHN N[C@H](CC(=O)N1CCCCC1)c1ccccc1 ZINC000019485590 356582095 /nfs/dbraw/zinc/58/20/95/356582095.db2.gz PUHIDTBBRRCERC-CYBMUJFWSA-N 0 3 232.327 2.089 40 0 BEABHN C[C@H](NC[C@H]1CCCO1)c1ccccc1N ZINC000225817111 259543183 /nfs/dbraw/zinc/54/31/83/259543183.db2.gz HSDABBKNINJUIG-WDEREUQCSA-N 0 3 220.316 2.098 40 0 BEABHN CNCc1c(Cl)nc2sc(C)cn12 ZINC000256054995 370638180 /nfs/dbraw/zinc/63/81/80/370638180.db2.gz YRYMDEYNMVXAQZ-UHFFFAOYSA-N 0 3 215.709 2.077 40 0 BEABHN CCN[C@@H](C)C(=O)c1cccc(CC)c1 ZINC000095215366 170138764 /nfs/dbraw/zinc/13/87/64/170138764.db2.gz ZGWFZYCOHXHOHU-JTQLQIEISA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN OCCOC[C@H]1CCCCN1Cc1ccccc1 ZINC000079390542 183085952 /nfs/dbraw/zinc/08/59/52/183085952.db2.gz ZSLPPTNIOXWNFI-OAHLLOKOSA-N 0 3 249.354 2.050 40 0 BEABHN O[C@H]1CC[C@H](NCc2ccccc2F)CC1 ZINC000100173847 183202582 /nfs/dbraw/zinc/20/25/82/183202582.db2.gz NHCOMEZLJSALQB-TXEJJXNPSA-N 0 3 223.291 2.219 40 0 BEABHN c1cc2c(s1)CCN[C@H]2COc1ccncc1 ZINC000096526599 183358807 /nfs/dbraw/zinc/35/88/07/183358807.db2.gz LVYYJCCSTILEBP-LBPRGKRZSA-N 0 3 246.335 2.409 40 0 BEABHN c1cc([C@@H]2CCCN(Cc3ccccn3)C2)n[nH]1 ZINC000072187692 183398526 /nfs/dbraw/zinc/39/85/26/183398526.db2.gz OKLKRMMFDLHIAK-GFCCVEGCSA-N 0 3 242.326 2.184 40 0 BEABHN C[C@@H]1Cc2ccc(OCCN(C)C)cc2C1=O ZINC000004769563 384079322 /nfs/dbraw/zinc/07/93/22/384079322.db2.gz GHKQNMRCFJRKKK-SNVBAGLBSA-N 0 3 233.311 2.002 40 0 BEABHN FC(F)(F)c1cccc(C[C@@H]2CNCCO2)c1 ZINC000035837692 384109592 /nfs/dbraw/zinc/10/95/92/384109592.db2.gz VKNXFHCIEDAJGJ-LLVKDONJSA-N 0 3 245.244 2.236 40 0 BEABHN CC(C)N1CCC[C@H](c2csc(N)n2)C1 ZINC000072367738 384213278 /nfs/dbraw/zinc/21/32/78/384213278.db2.gz JGUBKXRVTUYDRL-VIFPVBQESA-N 0 3 225.361 2.313 40 0 BEABHN Cc1cc(C)c2nc3c(cc2c1)CNCCO3 ZINC000072373422 384214139 /nfs/dbraw/zinc/21/41/39/384214139.db2.gz WBRSTFUNQJXIJL-UHFFFAOYSA-N 0 3 228.295 2.334 40 0 BEABHN Cc1nc(N)cc([C@H]2CCN2C2CCCCC2)n1 ZINC000072387470 384219501 /nfs/dbraw/zinc/21/95/01/384219501.db2.gz FCRFAHAOBQUKQG-CYBMUJFWSA-N 0 3 246.358 2.447 40 0 BEABHN CN1CCC(CC(=O)NC2CCCCC2)CC1 ZINC000074920895 384311999 /nfs/dbraw/zinc/31/19/99/384311999.db2.gz ZEHJULGSFZFIKA-UHFFFAOYSA-N 0 3 238.375 2.167 40 0 BEABHN CC(C)(C)OC(=O)n1cc(CN)c2cccnc21 ZINC000095830898 384403379 /nfs/dbraw/zinc/40/33/79/384403379.db2.gz OJSDFEXIAAQNQI-UHFFFAOYSA-N 0 3 247.298 2.278 40 0 BEABHN CCCn1ccc([C@@H](C)NCCOC)c1 ZINC000078406129 384443032 /nfs/dbraw/zinc/44/30/32/384443032.db2.gz UJSFNYZQDKETNA-LLVKDONJSA-N 0 3 210.321 2.195 40 0 BEABHN Cc1c(-c2cccc(F)c2)nc(N)n1C ZINC000199560312 384522190 /nfs/dbraw/zinc/52/21/90/384522190.db2.gz OGSHKHWMPSPKDY-UHFFFAOYSA-N 0 3 205.236 2.117 40 0 BEABHN Cc1sc(CN)cc1Br ZINC000082931469 384603466 /nfs/dbraw/zinc/60/34/66/384603466.db2.gz OQXFBPJIZLOBOF-UHFFFAOYSA-N 0 3 206.108 2.278 40 0 BEABHN CCCCNCc1cc(C(F)(F)F)nn1C ZINC000256051879 384872100 /nfs/dbraw/zinc/87/21/00/384872100.db2.gz KWAHUVKKDVKDPY-UHFFFAOYSA-N 0 3 235.253 2.329 40 0 BEABHN NCc1c(N)scc1-c1ccccc1 ZINC000252510254 384931656 /nfs/dbraw/zinc/93/16/56/384931656.db2.gz ZFPAUKWECJKQJY-UHFFFAOYSA-N 0 3 204.298 2.456 40 0 BEABHN CCN1CCC[C@@H]1c1ccc(NC)nc1 ZINC000072212467 385074746 /nfs/dbraw/zinc/07/47/46/385074746.db2.gz SPGOTUDTFXBETB-LLVKDONJSA-N 0 3 205.305 2.280 40 0 BEABHN CCN(C)c1ccc([C@@H]2CCCN2C)cn1 ZINC000072212701 385078354 /nfs/dbraw/zinc/07/83/54/385078354.db2.gz DDVYMRYEYLAUOR-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN CC(C)Cc1nc([C@@H](N)c2ccccc2)n[nH]1 ZINC000095533473 385032471 /nfs/dbraw/zinc/03/24/71/385032471.db2.gz ANOIEMPWNNMUSG-LBPRGKRZSA-N 0 3 230.315 2.051 40 0 BEABHN CC(C)[C@H]([NH3+])c1nnc(COc2ccccc2)[n-]1 ZINC000095534698 385046825 /nfs/dbraw/zinc/04/68/25/385046825.db2.gz FXSPSYILNYACKF-LBPRGKRZSA-N 0 3 246.314 2.040 40 0 BEABHN CC(C)[C@H]([NH3+])c1nc(COc2ccccc2)n[n-]1 ZINC000095534698 385046830 /nfs/dbraw/zinc/04/68/30/385046830.db2.gz FXSPSYILNYACKF-LBPRGKRZSA-N 0 3 246.314 2.040 40 0 BEABHN CN1CCC[C@H]1c1ccc(N2CCCC2)nc1 ZINC000072215908 385093853 /nfs/dbraw/zinc/09/38/53/385093853.db2.gz ZODYVBOJYKCRPQ-ZDUSSCGKSA-N 0 3 231.343 2.449 40 0 BEABHN c1ccc2c(c1)CCC[C@H](N1CCOCC1)C2 ZINC000031688602 385097697 /nfs/dbraw/zinc/09/76/97/385097697.db2.gz YXHVRKMBBILLSE-HNNXBMFYSA-N 0 3 231.339 2.266 40 0 BEABHN CCN1CCC[C@H]1c1cnc(N)c(C)c1 ZINC000072218432 385100638 /nfs/dbraw/zinc/10/06/38/385100638.db2.gz VMWWWYACWAJDNS-NSHDSACASA-N 0 3 205.305 2.129 40 0 BEABHN CNc1ncc([C@@H]2CCCN2C)cc1C ZINC000072218965 385104901 /nfs/dbraw/zinc/10/49/01/385104901.db2.gz BKKQCJIJJHRBSG-NSHDSACASA-N 0 3 205.305 2.198 40 0 BEABHN NC[C@H](c1c(F)cccc1F)N1CCCC1 ZINC000022220246 385685754 /nfs/dbraw/zinc/68/57/54/385685754.db2.gz XOVXXQWEUKCKQA-LLVKDONJSA-N 0 3 226.270 2.060 40 0 BEABHN CCCCNCc1cnc(SC)nc1 ZINC000062717203 385713605 /nfs/dbraw/zinc/71/36/05/385713605.db2.gz RTPGHGWUBMTNCV-UHFFFAOYSA-N 0 3 211.334 2.088 40 0 BEABHN CSc1ncc(CNC(C)(C)C)cn1 ZINC000062717196 385714224 /nfs/dbraw/zinc/71/42/24/385714224.db2.gz SAIBORUJPHQAEZ-UHFFFAOYSA-N 0 3 211.334 2.087 40 0 BEABHN Cc1c[nH]c([C@H]2CCN(c3ccncc3)C2)n1 ZINC000257219270 385752966 /nfs/dbraw/zinc/75/29/66/385752966.db2.gz DGFRPGWTXMNWCF-NSHDSACASA-N 0 3 228.299 2.107 40 0 BEABHN Cc1c[nH]c([C@H]2CCN(Cc3cncs3)C2)n1 ZINC000257337929 385763295 /nfs/dbraw/zinc/76/32/95/385763295.db2.gz YVBHIHJNPHJDBO-JTQLQIEISA-N 0 3 248.355 2.164 40 0 BEABHN Cc1c[nH]c([C@@H]2CCN(Cc3cncs3)C2)n1 ZINC000257337930 385763669 /nfs/dbraw/zinc/76/36/69/385763669.db2.gz YVBHIHJNPHJDBO-SNVBAGLBSA-N 0 3 248.355 2.164 40 0 BEABHN Cc1c[nH]c([C@@H]2CCCN2C2CCOCC2)n1 ZINC000257327896 385765637 /nfs/dbraw/zinc/76/56/37/385765637.db2.gz XDFDWTKNHIXPNS-LBPRGKRZSA-N 0 3 235.331 2.034 40 0 BEABHN CC[C@H](C)n1cccc1CNCCOC ZINC000223689786 386093984 /nfs/dbraw/zinc/09/39/84/386093984.db2.gz XPBOOHOIDJNIOD-NSHDSACASA-N 0 3 210.321 2.195 40 0 BEABHN CCCn1cc(CNCCCOC(C)C)cn1 ZINC000227281295 387857198 /nfs/dbraw/zinc/85/71/98/387857198.db2.gz AYDGSODFRFGBMJ-UHFFFAOYSA-N 0 3 239.363 2.198 40 0 BEABHN Fc1ccc(CNC[C@@H]2CCCO2)s1 ZINC000256050104 387859094 /nfs/dbraw/zinc/85/90/94/387859094.db2.gz CRLYXWSYPKGLFN-QMMMGPOBSA-N 0 3 215.293 2.156 40 0 BEABHN CCCCNCc1c(C)nn(CC)c1F ZINC000256053473 387860223 /nfs/dbraw/zinc/86/02/23/387860223.db2.gz ROTORVYYYGDBGV-UHFFFAOYSA-N 0 3 213.300 2.240 40 0 BEABHN CN[C@@H](CN)c1cccc(Cl)c1Cl ZINC000050269920 387955490 /nfs/dbraw/zinc/95/54/90/387955490.db2.gz AWDHXXBQVMIWJJ-QMMMGPOBSA-N 0 3 219.115 2.213 40 0 BEABHN NC[C@H](F)c1ccccc1Br ZINC000107260820 388601081 /nfs/dbraw/zinc/60/10/81/388601081.db2.gz PSILMZYIDXSKAA-QMMMGPOBSA-N 0 3 218.069 2.418 40 0 BEABHN NCc1ccc(C(F)(F)F)nc1C1CC1 ZINC000252493475 388653217 /nfs/dbraw/zinc/65/32/17/388653217.db2.gz NDDBAXJJVMANBI-UHFFFAOYSA-N 0 3 216.206 2.437 40 0 BEABHN COc1ccc2ccccc2c1[C@@H](CN)N(C)C ZINC000037290091 397996092 /nfs/dbraw/zinc/99/60/92/397996092.db2.gz AHHQXKZTEKRYQB-CYBMUJFWSA-N 0 3 244.338 2.410 40 0 BEABHN CC(C)NCc1cc(-c2ccco2)n(C)n1 ZINC000072226276 167116630 /nfs/dbraw/zinc/11/66/30/167116630.db2.gz BZSFMLODLHJUEG-UHFFFAOYSA-N 0 3 219.288 2.178 40 0 BEABHN CCN[C@H](C)C(=O)c1cccc(C)c1C ZINC000299817221 170157137 /nfs/dbraw/zinc/15/71/37/170157137.db2.gz MXBQQSYOKGUCTH-LLVKDONJSA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOCCCNCc1cnn(CC(C)C)c1 ZINC000256050009 170381276 /nfs/dbraw/zinc/38/12/76/170381276.db2.gz CHHSQVULNDXESP-UHFFFAOYSA-N 0 3 239.363 2.055 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1CCC[C@H](C)C1 ZINC000035655764 171163948 /nfs/dbraw/zinc/16/39/48/171163948.db2.gz MGVMHLJMIWYJRP-JQWIXIFHSA-N 0 3 213.321 2.060 40 0 BEABHN CCn1c(CNCCOC)ccc1CC(C)C ZINC000226020351 172144279 /nfs/dbraw/zinc/14/42/79/172144279.db2.gz SYRDTOBIFDRLEY-UHFFFAOYSA-N 0 3 238.375 2.443 40 0 BEABHN CN1CCC[C@H](c2nc3ccccc3[nH]2)C1 ZINC000034300804 173048749 /nfs/dbraw/zinc/04/87/49/173048749.db2.gz AAWGPUXIHPRTHQ-JTQLQIEISA-N 0 3 215.300 2.372 40 0 BEABHN CN1CCC[C@H]1c1cccc(-c2ccnn2C)n1 ZINC000257244343 173060171 /nfs/dbraw/zinc/06/01/71/173060171.db2.gz IKWMNDVBUZZONA-ZDUSSCGKSA-N 0 3 242.326 2.249 40 0 BEABHN CNCC(=O)C12CC3C[C@H](C1)CC[C@@H](C3)C2 ZINC000002834526 173324326 /nfs/dbraw/zinc/32/43/26/173324326.db2.gz QUKHPESKBXBATR-KCXRBIIJSA-N 0 3 221.344 2.381 40 0 BEABHN CNCC(=O)Nc1ccc(Cl)cc1Cl ZINC000019422459 173334062 /nfs/dbraw/zinc/33/40/62/173334062.db2.gz IDZQYHOHXDRSRS-UHFFFAOYSA-N 0 3 233.098 2.151 40 0 BEABHN CNCc1cc(Cl)c(OC)cc1OC ZINC000062702156 173386553 /nfs/dbraw/zinc/38/65/53/173386553.db2.gz XJHIQZDOSXEUQV-UHFFFAOYSA-N 0 3 215.680 2.077 40 0 BEABHN COC(=O)[C@H](C)CNCc1ccccc1Cl ZINC000035133561 173771553 /nfs/dbraw/zinc/77/15/53/173771553.db2.gz CMAHLTYYUYEYLO-SECBINFHSA-N 0 3 241.718 2.239 40 0 BEABHN COCCCNCc1cccc(C)c1OC ZINC000095094814 174248566 /nfs/dbraw/zinc/24/85/66/174248566.db2.gz NSHAJPJERBKQQX-UHFFFAOYSA-N 0 3 223.316 2.130 40 0 BEABHN COCCNCc1cc(C2CC2)nn1C(C)C ZINC000256050197 174334969 /nfs/dbraw/zinc/33/49/69/174334969.db2.gz DCYZHOSIKPKOOJ-UHFFFAOYSA-N 0 3 237.347 2.077 40 0 BEABHN COc1ccc(CN)c(OC(F)(F)F)c1 ZINC000036533753 175097810 /nfs/dbraw/zinc/09/78/10/175097810.db2.gz OELQVMJFQLWLKJ-UHFFFAOYSA-N 0 3 221.178 2.053 40 0 BEABHN C[C@@H]1CCCN(CN2CCC[C@H](C)C2)C1 ZINC000019202611 177099139 /nfs/dbraw/zinc/09/91/39/177099139.db2.gz KLFHRQOZJWCFOI-BETUJISGSA-N 0 3 210.365 2.408 40 0 BEABHN CCN(CC)CCNCc1ccccc1OC ZINC000019919158 520688354 /nfs/dbraw/zinc/68/83/54/520688354.db2.gz FRLUFYAWTAZMMX-UHFFFAOYSA-N 0 3 236.359 2.127 40 0 BEABHN CCN1CCC(c2cc(N(C)C)nc(C)n2)CC1 ZINC000072361105 343979912 /nfs/dbraw/zinc/97/99/12/343979912.db2.gz YVQHGGLEQRRNJI-UHFFFAOYSA-N 0 3 248.374 2.050 40 0 BEABHN N[C@H](c1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000001668351 342707902 /nfs/dbraw/zinc/70/79/02/342707902.db2.gz YQLYRTPHCSXQLY-KGLIPLIRSA-N 0 3 229.279 2.126 40 0 BEABHN N[C@H](c1ccccc1)[C@H](O)c1ccc(O)cc1 ZINC000001668349 342707917 /nfs/dbraw/zinc/70/79/17/342707917.db2.gz YQLYRTPHCSXQLY-ZIAGYGMSSA-N 0 3 229.279 2.126 40 0 BEABHN CCN(CC)CCN(C#N)Cc1ccccc1 ZINC000001708770 342710426 /nfs/dbraw/zinc/71/04/26/342710426.db2.gz KUNDLAKNEOWDDT-UHFFFAOYSA-N 0 3 231.343 2.311 40 0 BEABHN CCCO[C@@H](C)c1ccc([C@@H](N)CO)cc1 ZINC000072220201 259318880 /nfs/dbraw/zinc/31/88/80/259318880.db2.gz DFXQALFMJDURLV-GWCFXTLKSA-N 0 3 223.316 2.166 40 0 BEABHN Nc1nc2cc([C@H](O)c3ccccc3)ccc2[nH]1 ZINC000005117403 342758401 /nfs/dbraw/zinc/75/84/01/342758401.db2.gz IUOONJFBASBHAA-CYBMUJFWSA-N 0 3 239.278 2.227 40 0 in-vitro BEABHN Nc1nc2ccc([C@H](O)c3ccccc3)cc2[nH]1 ZINC000005117403 342758403 /nfs/dbraw/zinc/75/84/03/342758403.db2.gz IUOONJFBASBHAA-CYBMUJFWSA-N 0 3 239.278 2.227 40 0 in-vitro BEABHN CCOc1ccc(Cl)cc1CNC[C@H](C)O ZINC000008324576 342797885 /nfs/dbraw/zinc/79/78/85/342797885.db2.gz CHRDHUMPJYGCJI-VIFPVBQESA-N 0 3 243.734 2.209 40 0 BEABHN CNc1cc(C)c([C@H](N)c2ccccc2)cn1 ZINC000072223066 259320902 /nfs/dbraw/zinc/32/09/02/259320902.db2.gz BLWYEBPBLPGCDB-CQSZACIVSA-N 0 3 227.311 2.480 40 0 BEABHN COC(=O)[C@H](C(C)C)N1CCCC[C@H]1C ZINC000035655760 342804607 /nfs/dbraw/zinc/80/46/07/342804607.db2.gz LGVTXLWASYUXKR-MNOVXSKESA-N 0 3 213.321 2.058 40 0 BEABHN Cc1[nH]c(=O)ccc1[C@H](N)c1ccccc1 ZINC000072224809 259322080 /nfs/dbraw/zinc/32/20/80/259322080.db2.gz HWEYITIXZKVIAN-CYBMUJFWSA-N 0 3 214.268 2.144 40 0 BEABHN CCOc1ccc([C@@H](C)NCCOC)cc1 ZINC000019881551 342960736 /nfs/dbraw/zinc/96/07/36/342960736.db2.gz PIEIRCXDEORZFC-LLVKDONJSA-N 0 3 223.316 2.382 40 0 BEABHN COC(CN(C)Cc1c[nH]c2ccccc12)OC ZINC000031689648 343223121 /nfs/dbraw/zinc/22/31/21/343223121.db2.gz YZXQZBGIXBSJIL-UHFFFAOYSA-N 0 3 248.326 2.219 40 0 BEABHN CC(C)C[C@@H](N)c1nc2ccccc2n1CCO ZINC000019734980 187252736 /nfs/dbraw/zinc/25/27/36/187252736.db2.gz HTEFSTNSHIIFFW-LLVKDONJSA-N 0 3 247.342 2.075 40 0 BEABHN COC(=O)[C@H](C)CN[C@@H](C)c1ccccc1 ZINC000034591102 343275444 /nfs/dbraw/zinc/27/54/44/343275444.db2.gz KIJCPIKSICZNKI-MNOVXSKESA-N 0 3 221.300 2.146 40 0 BEABHN CC(C)N1CCC(O)(c2cccs2)CC1 ZINC000040237551 343320553 /nfs/dbraw/zinc/32/05/53/343320553.db2.gz NAMUZISVJINDKF-UHFFFAOYSA-N 0 3 225.357 2.440 40 0 BEABHN COC(=O)C[C@H](C)N[C@@H](C)c1ccccc1 ZINC000035747501 343303380 /nfs/dbraw/zinc/30/33/80/343303380.db2.gz QRAFHBCFBWYWHQ-QWRGUYRKSA-N 0 3 221.300 2.289 40 0 BEABHN COC(=O)C[C@H](C)NCc1ccc(C)cc1 ZINC000035748467 343303812 /nfs/dbraw/zinc/30/38/12/343303812.db2.gz MWYNARUHGOETBJ-NSHDSACASA-N 0 3 221.300 2.036 40 0 BEABHN CCN(Cc1ccccc1Cl)C(=O)[C@H](C)N ZINC000037808784 343312685 /nfs/dbraw/zinc/31/26/85/343312685.db2.gz SUFJDIZOCSCBHQ-VIFPVBQESA-N 0 3 240.734 2.036 40 0 BEABHN C[C@H](N)C(=O)N(C)[C@@H](C)c1cccc(Cl)c1 ZINC000038101385 343316740 /nfs/dbraw/zinc/31/67/40/343316740.db2.gz WDXGFCJXRXEWOQ-IUCAKERBSA-N 0 3 240.734 2.207 40 0 BEABHN CCN[C@H](C(=O)c1ccc2c(c1)OCO2)C(C)C ZINC000071564209 343710494 /nfs/dbraw/zinc/71/04/94/343710494.db2.gz HJTNZFICUBPNAQ-ZDUSSCGKSA-N 0 3 249.310 2.232 40 0 in-vitro BEABHN O=C(CNC1CC1)Nc1ccc(Cl)cc1 ZINC000019280404 347003532 /nfs/dbraw/zinc/00/35/32/347003532.db2.gz FOOZGTYZKQYJPE-UHFFFAOYSA-N 0 3 224.691 2.031 40 0 BEABHN CC(C)(C)c1n[nH]c([C@H](N)c2ccccc2)n1 ZINC000095533458 187288041 /nfs/dbraw/zinc/28/80/41/187288041.db2.gz GKJPWHHNBMDOLA-SNVBAGLBSA-N 0 3 230.315 2.150 40 0 BEABHN CC(C)(C)c1nnc([C@H](N)c2ccccc2)[nH]1 ZINC000095533458 187288042 /nfs/dbraw/zinc/28/80/42/187288042.db2.gz GKJPWHHNBMDOLA-SNVBAGLBSA-N 0 3 230.315 2.150 40 0 BEABHN CC(C)(C)c1nc([C@H](N)c2ccccc2)n[nH]1 ZINC000095533458 187288044 /nfs/dbraw/zinc/28/80/44/187288044.db2.gz GKJPWHHNBMDOLA-SNVBAGLBSA-N 0 3 230.315 2.150 40 0 BEABHN C[C@H](N)c1nc2cc(Br)ccc2[nH]1 ZINC000037441126 348585090 /nfs/dbraw/zinc/58/50/90/348585090.db2.gz HLIXKZWWISMBDS-YFKPBYRVSA-N 0 3 240.104 2.345 40 0 BEABHN C[C@H](N)c1nc2ccc(Br)cc2[nH]1 ZINC000037441126 348585092 /nfs/dbraw/zinc/58/50/92/348585092.db2.gz HLIXKZWWISMBDS-YFKPBYRVSA-N 0 3 240.104 2.345 40 0 BEABHN Cc1ccc(F)cc1CN1CCC(O)CC1 ZINC000038539890 348705313 /nfs/dbraw/zinc/70/53/13/348705313.db2.gz DYFMFSOBLXAJSI-UHFFFAOYSA-N 0 3 223.291 2.091 40 0 BEABHN Cc1nc([C@H]2CCC[N@@H+]2C2CCCC2)cc(=O)[n-]1 ZINC000072356827 180057740 /nfs/dbraw/zinc/05/77/40/180057740.db2.gz BAOISJKRASXGEE-CYBMUJFWSA-N 0 3 247.342 2.158 40 0 BEABHN Cc1nc([C@H]2CCC[N@H+]2C2CCCC2)cc(=O)[n-]1 ZINC000072356827 180057741 /nfs/dbraw/zinc/05/77/41/180057741.db2.gz BAOISJKRASXGEE-CYBMUJFWSA-N 0 3 247.342 2.158 40 0 BEABHN CC(C)c1ccc([C@H](CO)N(C)C)cc1 ZINC000041216299 350578342 /nfs/dbraw/zinc/57/83/42/350578342.db2.gz CABFXVCMCGNFKO-ZDUSSCGKSA-N 0 3 207.317 2.405 40 0 BEABHN CC(C)N1CCC[C@@H](c2ccncn2)C1 ZINC000072348451 188306798 /nfs/dbraw/zinc/30/67/98/188306798.db2.gz GJQVBCIGTGUMFV-LLVKDONJSA-N 0 3 205.305 2.064 40 0 BEABHN Cc1c(CNCc2ccccc2)cnn1C ZINC000002536053 357336284 /nfs/dbraw/zinc/33/62/84/357336284.db2.gz OSVIVUOXDAUDMR-UHFFFAOYSA-N 0 3 215.300 2.018 40 0 BEABHN CN1[C@@H]2CCCC[C@@H]2N(C)[C@H]2CCCC[C@@H]21 ZINC000169657688 360780721 /nfs/dbraw/zinc/78/07/21/360780721.db2.gz LODHMOLPIMTBHV-XDQVBPFNSA-N 0 3 222.376 2.486 40 0 BEABHN CCOC(=O)[C@H]1CCN[C@@H]1c1ccccc1F ZINC000257197793 370681982 /nfs/dbraw/zinc/68/19/82/370681982.db2.gz JMCPIUDWVVPLKP-CMPLNLGQSA-N 0 3 237.274 2.039 40 0 BEABHN Cc1c[nH]c([C@H]2CCN(Cc3ccncc3)C2)n1 ZINC000205694749 368358244 /nfs/dbraw/zinc/35/82/44/368358244.db2.gz ZDDBLBDIIDRJRV-ZDUSSCGKSA-N 0 3 242.326 2.103 40 0 BEABHN c1cc(-c2nnc([C@H]3CCCN3)o2)cs1 ZINC000039956195 183331929 /nfs/dbraw/zinc/33/19/29/183331929.db2.gz IOVJLPYQJBAEOE-MRVPVSSYSA-N 0 3 221.285 2.223 40 0 BEABHN c1cc(CN2CCC3(COC3)CC2)cs1 ZINC000096051212 183339489 /nfs/dbraw/zinc/33/94/89/183339489.db2.gz ZBWBPGWJIQYTET-UHFFFAOYSA-N 0 3 223.341 2.361 40 0 BEABHN CCCN1CCc2ncnc(NC(C)C)c2CC1 ZINC000096255537 169209125 /nfs/dbraw/zinc/20/91/25/169209125.db2.gz WIEUQQGNEJLXJO-UHFFFAOYSA-N 0 3 248.374 2.108 40 0 BEABHN c1cc2c3c(c1)CNCCN3[C@@H]1CCC[C@H]21 ZINC000003986755 183372906 /nfs/dbraw/zinc/37/29/06/183372906.db2.gz XOSKJKGKWRIMGV-DGCLKSJQSA-N 0 3 214.312 2.246 40 0 in-vitro BEABHN c1ccc(-c2nnc([C@@H]3CCCN3)o2)cc1 ZINC000032013050 183384625 /nfs/dbraw/zinc/38/46/25/183384625.db2.gz QLUMYXKABPBJQN-JTQLQIEISA-N 0 3 215.256 2.161 40 0 BEABHN c1cc([C@@H]2CCCCN2CC2CCOCC2)n[nH]1 ZINC000257290696 183360616 /nfs/dbraw/zinc/36/06/16/183360616.db2.gz QDZIVYFOCCMNDA-AWEZNQCLSA-N 0 3 249.358 2.363 40 0 BEABHN CCCNCc1nc2cc(C)ccc2[nH]1 ZINC000022122039 169269743 /nfs/dbraw/zinc/26/97/43/169269743.db2.gz UVLJVOPFKHSLIE-UHFFFAOYSA-N 0 3 203.289 2.371 40 0 BEABHN CCCNCc1nc2ccc(C)cc2[nH]1 ZINC000022122039 169269746 /nfs/dbraw/zinc/26/97/46/169269746.db2.gz UVLJVOPFKHSLIE-UHFFFAOYSA-N 0 3 203.289 2.371 40 0 BEABHN CCC[C@@H](C(=O)OC)N1CCCC[C@@H]1C ZINC000022538658 169346639 /nfs/dbraw/zinc/34/66/39/169346639.db2.gz XCUSXHHSDBPAFM-QWRGUYRKSA-N 0 3 213.321 2.203 40 0 BEABHN CN(C)CCC(=O)c1ccccc1Cl ZINC000001691052 383923939 /nfs/dbraw/zinc/92/39/39/383923939.db2.gz MERTXJZVANXCIY-UHFFFAOYSA-N 0 3 211.692 2.474 40 0 BEABHN CC[C@H](CN(C)C)C(=O)c1ccccc1 ZINC000004765060 384080245 /nfs/dbraw/zinc/08/02/45/384080245.db2.gz OLCRURYNYDPVOI-LLVKDONJSA-N 0 3 205.301 2.457 40 0 BEABHN NCc1cn(Cc2ccccc2Cl)cn1 ZINC000071524055 384231649 /nfs/dbraw/zinc/23/16/49/384231649.db2.gz ULTGLHLWGHLDBX-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN CN(C)CCC(=O)c1ccc2c(c1)CCC2 ZINC000000005224 384273575 /nfs/dbraw/zinc/27/35/75/384273575.db2.gz ZTPZZGOIWIXOMZ-UHFFFAOYSA-N 0 3 217.312 2.310 40 0 BEABHN Cc1ccc(CN2CCC3(COC3)CC2)o1 ZINC000096051213 384429601 /nfs/dbraw/zinc/42/96/01/384429601.db2.gz YQAIFPNHZAPNPM-UHFFFAOYSA-N 0 3 221.300 2.200 40 0 BEABHN CC(C)CN(Cc1cc(N)n(C)n1)CC(C)C ZINC000408717376 384706480 /nfs/dbraw/zinc/70/64/80/384706480.db2.gz ZCSSUGBFTACNEO-UHFFFAOYSA-N 0 3 238.379 2.116 40 0 BEABHN CC[C@H](NC(=O)[C@@H](N)C(C)C)c1ccccc1 ZINC000051628312 384823022 /nfs/dbraw/zinc/82/30/22/384823022.db2.gz SJKGDKJVMHLPIT-STQMWFEESA-N 0 3 234.343 2.237 40 0 BEABHN c1cnc(NC2CC2)c([C@H]2CCCCN2)c1 ZINC000072213731 385083787 /nfs/dbraw/zinc/08/37/87/385083787.db2.gz KHBGOMXKMJIPJB-GFCCVEGCSA-N 0 3 217.316 2.471 40 0 BEABHN CNc1ccc([C@H]2CCCCN2C)cn1 ZINC000072212491 385074511 /nfs/dbraw/zinc/07/45/11/385074511.db2.gz NFOIKXZXEDCPEF-LLVKDONJSA-N 0 3 205.305 2.280 40 0 BEABHN CCN1CCC[C@@H]1c1ccc(N(C)C)nc1 ZINC000072212587 385075234 /nfs/dbraw/zinc/07/52/34/385075234.db2.gz QWHIRYRSSNOGCQ-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN CCN(C)c1ncccc1[C@H]1CCCCN1 ZINC000072212789 385079353 /nfs/dbraw/zinc/07/93/53/385079353.db2.gz VSDKTIDMPTZMLV-GFCCVEGCSA-N 0 3 219.332 2.352 40 0 BEABHN CN1CCC[C@@H]1c1cccnc1NC1CC1 ZINC000072213703 385082940 /nfs/dbraw/zinc/08/29/40/385082940.db2.gz KXRLVNPPCNWYRB-GFCCVEGCSA-N 0 3 217.316 2.423 40 0 BEABHN CCCCNCc1cnc(SCC)nc1 ZINC000062717285 385034424 /nfs/dbraw/zinc/03/44/24/385034424.db2.gz QANPVUUMTMJHPR-UHFFFAOYSA-N 0 3 225.361 2.478 40 0 BEABHN Cc1occc1-c1n[nH]c([C@H](N)C(C)C)n1 ZINC000095534726 385047077 /nfs/dbraw/zinc/04/70/77/385047077.db2.gz HUDZIHOBHVNLIH-SECBINFHSA-N 0 3 220.276 2.029 40 0 BEABHN CN1CCC[C@H]1c1cccnc1N1CCCC1 ZINC000072215968 385093994 /nfs/dbraw/zinc/09/39/94/385093994.db2.gz GCXSQOZSCNDDKG-ZDUSSCGKSA-N 0 3 231.343 2.449 40 0 BEABHN Cc1cc(N(C)C)ncc1[C@H]1CCCN1C ZINC000072218666 385101677 /nfs/dbraw/zinc/10/16/77/385101677.db2.gz FEHBFAWECJCHDF-GFCCVEGCSA-N 0 3 219.332 2.223 40 0 BEABHN CCOc1cccc([C@@H](C)NCCOC)c1 ZINC000152117775 385155003 /nfs/dbraw/zinc/15/50/03/385155003.db2.gz CXFPHOLETWYXAA-LLVKDONJSA-N 0 3 223.316 2.382 40 0 BEABHN N[C@H]1C[C@@H](C(F)(F)F)Cc2occc21 ZINC000085399134 385164812 /nfs/dbraw/zinc/16/48/12/385164812.db2.gz WTRHZUQGCLVJNE-VDTYLAMSSA-N 0 3 205.179 2.404 40 0 BEABHN Cn1cccc1CN1CCC[C@H](c2cc[nH]n2)C1 ZINC000193856433 385415110 /nfs/dbraw/zinc/41/51/10/385415110.db2.gz XTXGJDUMHJWIKD-LBPRGKRZSA-N 0 3 244.342 2.128 40 0 BEABHN C[C@H]1[C@H]2C[C@H]([C@H](CN(C)C)C2=O)C1(C)C ZINC000004361033 385571793 /nfs/dbraw/zinc/57/17/93/385571793.db2.gz IORDCIHONMRMKU-ZRUFSTJUSA-N 0 3 209.333 2.045 40 0 BEABHN CO[C@@H](CN)c1ccccc1C(F)(F)F ZINC000062711435 385689357 /nfs/dbraw/zinc/68/93/57/385689357.db2.gz OQLNATQLVWUMTQ-VIFPVBQESA-N 0 3 219.206 2.352 40 0 BEABHN CCO[C@H](CN)c1c(F)cccc1F ZINC000062711925 385691106 /nfs/dbraw/zinc/69/11/06/385691106.db2.gz CDWMFUZPBOWILT-SECBINFHSA-N 0 3 201.216 2.001 40 0 BEABHN CC[C@@H](C)NCc1cnc(SC)nc1 ZINC000062717220 385714635 /nfs/dbraw/zinc/71/46/35/385714635.db2.gz XTWDLIYMPFGZSZ-MRVPVSSYSA-N 0 3 211.334 2.087 40 0 BEABHN Cc1c[nH]c([C@@H]2CCN(c3ccncc3)C2)n1 ZINC000257219269 385752992 /nfs/dbraw/zinc/75/29/92/385752992.db2.gz DGFRPGWTXMNWCF-LLVKDONJSA-N 0 3 228.299 2.107 40 0 BEABHN Clc1ccc2c(c1)[C@@]1(CCN1)CCO2 ZINC000306145664 385994918 /nfs/dbraw/zinc/99/49/18/385994918.db2.gz MRYHUVDAQBTWAL-LLVKDONJSA-N 0 3 209.676 2.311 40 0 BEABHN Clc1ccc2c(c1)[C@]1(CCN1)CCO2 ZINC000306145665 385993845 /nfs/dbraw/zinc/99/38/45/385993845.db2.gz MRYHUVDAQBTWAL-NSHDSACASA-N 0 3 209.676 2.311 40 0 BEABHN CCN1CCN(c2cc(C)c(N)cc2C)CC1 ZINC000223781386 386100048 /nfs/dbraw/zinc/10/00/48/386100048.db2.gz DFBVXJZFOJIGHT-UHFFFAOYSA-N 0 3 233.359 2.028 40 0 BEABHN NC[C@@H](c1ccccc1F)N1CCCCC1 ZINC000038916564 386144119 /nfs/dbraw/zinc/14/41/19/386144119.db2.gz INORNADMOBKASS-ZDUSSCGKSA-N 0 3 222.307 2.311 40 0 BEABHN C[C@H](NC[C@H](N)c1ccccc1)c1nccs1 ZINC000080310454 386239399 /nfs/dbraw/zinc/23/93/99/386239399.db2.gz XRLVYKCVJQZARP-JQWIXIFHSA-N 0 3 247.367 2.494 40 0 BEABHN CCCCNCc1ccnn1CC(C)C ZINC000256054943 387861969 /nfs/dbraw/zinc/86/19/69/387861969.db2.gz YLFLYFBDUTYXTR-UHFFFAOYSA-N 0 3 209.337 2.429 40 0 BEABHN CCC[C@H](NC)C(=O)c1ccc(F)cc1 ZINC000299817272 388618587 /nfs/dbraw/zinc/61/85/87/388618587.db2.gz QBFXBDUCRNGHSA-NSHDSACASA-N 0 3 209.264 2.397 40 0 in-vitro BEABHN COc1ccc(OC)c([C@@H]2CCCN2C)c1 ZINC000066695805 388685034 /nfs/dbraw/zinc/68/50/34/388685034.db2.gz IJKQMSYACZBDOL-LBPRGKRZSA-N 0 3 221.300 2.471 40 0 BEABHN CC[C@H](C)NCc1cnc(SC)nc1 ZINC000062717221 388655721 /nfs/dbraw/zinc/65/57/21/388655721.db2.gz XTWDLIYMPFGZSZ-QMMMGPOBSA-N 0 3 211.334 2.087 40 0 BEABHN CNc1nc([C@@H]2CCCCN2)c2sccn12 ZINC000257290574 388698604 /nfs/dbraw/zinc/69/86/04/388698604.db2.gz QDLUJRWFGSJEDH-QMMMGPOBSA-N 0 3 236.344 2.252 40 0 BEABHN Cc1ccc([C@@H](N)c2n[nH]c(CC(C)C)n2)cc1 ZINC000095534175 388776993 /nfs/dbraw/zinc/77/69/93/388776993.db2.gz QTPUWJYHYQYRII-CYBMUJFWSA-N 0 3 244.342 2.360 40 0 BEABHN Clc1cnc(N2CCNCC2)c2ccccc12 ZINC000019721592 132326314 /nfs/dbraw/zinc/32/63/14/132326314.db2.gz DYOKLVQRBCYPRI-UHFFFAOYSA-N 0 3 247.729 2.298 40 0 BEABHN NCc1cnc2ccc(F)cc2c1Cl ZINC000199523542 134215195 /nfs/dbraw/zinc/21/51/95/134215195.db2.gz NXOYINDYGDQNLY-UHFFFAOYSA-N 0 3 210.639 2.486 40 0 BEABHN CCCn1cc(CNCCCOCC)c(C)n1 ZINC000256049780 398040679 /nfs/dbraw/zinc/04/06/79/398040679.db2.gz BKAZRKYONQOJAI-UHFFFAOYSA-N 0 3 239.363 2.118 40 0 BEABHN CC(C)CNCc1ccn(CC(F)(F)F)n1 ZINC000256051698 167010205 /nfs/dbraw/zinc/01/02/05/167010205.db2.gz KENZDVLFJUVOKC-UHFFFAOYSA-N 0 3 235.253 2.191 40 0 BEABHN CC(C)N1CC[C@H](Oc2ccccc2)[C@@](C)(O)C1 ZINC000257285430 167027278 /nfs/dbraw/zinc/02/72/78/167027278.db2.gz PHBGDIZESBMASY-GJZGRUSLSA-N 0 3 249.354 2.299 40 0 BEABHN CC(C)O[C@H](CN)c1cc(F)ccc1F ZINC000062711797 167282975 /nfs/dbraw/zinc/28/29/75/167282975.db2.gz XVBJFFJOMWMDJE-LLVKDONJSA-N 0 3 215.243 2.390 40 0 BEABHN CC(C)Oc1ccc([C@H]2CNCCN2C)cc1 ZINC000071545104 167301173 /nfs/dbraw/zinc/30/11/73/167301173.db2.gz FFXFMEJLEWIEDE-CQSZACIVSA-N 0 3 234.343 2.050 40 0 BEABHN CCCCNCc1nc2cc(OC)ccc2[nH]1 ZINC000022122096 411310308 /nfs/dbraw/zinc/31/03/08/411310308.db2.gz BMCQBVFSRLQNDD-UHFFFAOYSA-N 0 3 233.315 2.461 40 0 BEABHN CCOC(=O)C[C@@H](N)c1cnc2ccccc2c1 ZINC000002511927 170230922 /nfs/dbraw/zinc/23/09/22/170230922.db2.gz LHXLIPYYKOVEJT-GFCCVEGCSA-N 0 3 244.294 2.188 40 0 BEABHN CCOC(=O)[C@@H](C)N1CCCCCCC1 ZINC000006403279 170246887 /nfs/dbraw/zinc/24/68/87/170246887.db2.gz SONFEJOFNQXGFB-LLVKDONJSA-N 0 3 213.321 2.204 40 0 BEABHN CCOC(=O)[C@H](CCN(C)C)c1ccccc1 ZINC000001577534 170272674 /nfs/dbraw/zinc/27/26/74/170272674.db2.gz FHHDBEYDICPUQH-CYBMUJFWSA-N 0 3 235.327 2.285 40 0 BEABHN CN1CCCC[C@@H]1c1ccc(-n2ccnc2)nc1 ZINC000072386559 173008526 /nfs/dbraw/zinc/00/85/26/173008526.db2.gz RGXXBCYZOKBQQT-CYBMUJFWSA-N 0 3 242.326 2.424 40 0 BEABHN CN1C[C@@H]2Cc3ccc(O)cc3[C@@](C)(C2)C1 ZINC000001566231 173190745 /nfs/dbraw/zinc/19/07/45/173190745.db2.gz CGKYCWJVDWFBSM-YGRLFVJLSA-N 0 3 217.312 2.158 40 0 BEABHN CN1C[C@H]2Cc3ccc(O)cc3[C@](C)(C2)C1 ZINC000005492770 173199170 /nfs/dbraw/zinc/19/91/70/173199170.db2.gz CGKYCWJVDWFBSM-IINYFYTJSA-N 0 3 217.312 2.158 40 0 BEABHN COCCN1CCC[C@H](Cc2nccs2)C1 ZINC000072357061 174308424 /nfs/dbraw/zinc/30/84/24/174308424.db2.gz HSDVWVSEQUZCAP-LLVKDONJSA-N 0 3 240.372 2.044 40 0 BEABHN COCCNCc1cccn1-c1ccccc1F ZINC000223683313 174335813 /nfs/dbraw/zinc/33/58/13/174335813.db2.gz OZLNBBGQNMJLOH-UHFFFAOYSA-N 0 3 248.301 2.352 40 0 BEABHN COc1ccc(-c2nnc([C@@H]3CCCN3)o2)cc1 ZINC000032102022 175042772 /nfs/dbraw/zinc/04/27/72/175042772.db2.gz PMPCTQYFOSUHRN-NSHDSACASA-N 0 3 245.282 2.170 40 0 BEABHN COc1ccc([C@@H](CN)OC(C)C)c(OC)c1 ZINC000062711773 175178576 /nfs/dbraw/zinc/17/85/76/175178576.db2.gz LFDFIYQOEZJMJH-CYBMUJFWSA-N 0 3 239.315 2.129 40 0 BEABHN COc1ccc([C@H]2CNCCN2C(C)C)cc1 ZINC000077369921 175195394 /nfs/dbraw/zinc/19/53/94/175195394.db2.gz DKBLZPOXUPBSLH-CQSZACIVSA-N 0 3 234.343 2.050 40 0 BEABHN COc1cccc([C@@H](CN)OC(C)C)c1 ZINC000043030105 175287801 /nfs/dbraw/zinc/28/78/01/175287801.db2.gz GSAAQNXSOJUTIG-GFCCVEGCSA-N 0 3 209.289 2.120 40 0 BEABHN C[C@@H](c1ccc(F)cc1)N(CCO)C1CC1 ZINC000079421190 176016080 /nfs/dbraw/zinc/01/60/80/176016080.db2.gz VLJHWQVPIWVCTR-JTQLQIEISA-N 0 3 223.291 2.343 40 0 BEABHN C[C@@H]1CCCN(CN2CCC[C@@H](C)C2)C1 ZINC000019202608 176099489 /nfs/dbraw/zinc/09/94/89/176099489.db2.gz KLFHRQOZJWCFOI-CHWSQXEVSA-N 0 3 210.365 2.408 40 0 BEABHN C[C@H]1Cc2ccc(OCCN(C)C)cc2C1=O ZINC000001665461 177389688 /nfs/dbraw/zinc/38/96/88/177389688.db2.gz GHKQNMRCFJRKKK-JTQLQIEISA-N 0 3 233.311 2.002 40 0 BEABHN CCOc1ccc(C)cc1CNCCOC ZINC000071407426 322951907 /nfs/dbraw/zinc/95/19/07/322951907.db2.gz DKVCCYAUXLOGOV-UHFFFAOYSA-N 0 3 223.316 2.130 40 0 BEABHN Cc1cc([C@@H](C)N)ncc1Br ZINC000238418426 322999436 /nfs/dbraw/zinc/99/94/36/322999436.db2.gz ULAILKBWHOOVHP-ZCFIWIBFSA-N 0 3 215.094 2.172 40 0 BEABHN CN(C)[C@@H](CN)c1ccccc1OC(F)(F)F ZINC000022166793 487970463 /nfs/dbraw/zinc/97/04/63/487970463.db2.gz MRAGMSWPIKGTOJ-VIFPVBQESA-N 0 3 248.248 2.147 40 0 BEABHN CCn1cc(Cc2ccc(F)cc2)nc1N ZINC000199550255 523397593 /nfs/dbraw/zinc/39/75/93/523397593.db2.gz VTXRGNDXTKBLJQ-UHFFFAOYSA-N 0 3 219.263 2.215 40 0 BEABHN CNC1=C(C)CCN(C(=O)OC(C)(C)C)C1 ZINC001560405431 991467822 /nfs/dbraw/zinc/46/78/22/991467822.db2.gz XQSZYZQUPZTTDD-UHFFFAOYSA-N 0 3 226.320 2.121 40 0 BEABHN Cc1cc(F)ccc1CN1CCC[C@H](O)C1 ZINC000038539812 178085001 /nfs/dbraw/zinc/08/50/01/178085001.db2.gz DOPXEIPYVQYVPR-ZDUSSCGKSA-N 0 3 223.291 2.091 40 0 BEABHN Cc1cc(N(C)C)cc([C@@H]2CCCN(C)C2)n1 ZINC000257300701 178094975 /nfs/dbraw/zinc/09/49/75/178094975.db2.gz RVJMLTOQBUEDTH-GFCCVEGCSA-N 0 3 233.359 2.265 40 0 BEABHN CCCCNCc1cc(C(C)C)nn1C ZINC000256051599 398198756 /nfs/dbraw/zinc/19/87/56/398198756.db2.gz JUJIRIRFSTXLLL-UHFFFAOYSA-N 0 3 209.337 2.433 40 0 BEABHN Cc1cc(O)cc(C)c1NC(=O)[C@@H]1CCCCN1 ZINC000077293610 178199058 /nfs/dbraw/zinc/19/90/58/178199058.db2.gz PNGZGTQKSFXTPA-LBPRGKRZSA-N 0 3 248.326 2.090 40 0 in-vitro BEABHN OC[C@@H](c1cccc(F)c1)N1CCCCC1 ZINC000070453021 259313466 /nfs/dbraw/zinc/31/34/66/259313466.db2.gz HBIZCOPXWWWKMB-ZDUSSCGKSA-N 0 3 223.291 2.345 40 0 BEABHN O=C(c1ccccc1)N1CCN[C@H]2CCCC[C@@H]21 ZINC000072210176 259316450 /nfs/dbraw/zinc/31/64/50/259316450.db2.gz YKGRKMSDSHKIMV-KBPBESRZSA-N 0 3 244.338 2.043 40 0 BEABHN CN1C(c2ccncc2)=NCC12CCCCC2 ZINC000001611078 342705639 /nfs/dbraw/zinc/70/56/39/342705639.db2.gz QNBPXSQATURIGM-UHFFFAOYSA-N 0 3 229.327 2.477 40 0 BEABHN CN(C)P(CCP(C)C)N(C)C ZINC000001624241 342706308 /nfs/dbraw/zinc/70/63/08/342706308.db2.gz ZZHHBWCWDZSOFZ-UHFFFAOYSA-N 0 3 208.226 2.163 40 0 BEABHN CCCCCN1CCC[C@@H](OC(=O)N(C)C)C1 ZINC000005203236 342760265 /nfs/dbraw/zinc/76/02/65/342760265.db2.gz JCVNEDPQGZFHAT-GFCCVEGCSA-N 0 3 242.363 2.339 40 0 BEABHN CNc1cc(C)c([C@@H](N)c2ccccc2)cn1 ZINC000072223067 259320791 /nfs/dbraw/zinc/32/07/91/259320791.db2.gz BLWYEBPBLPGCDB-AWEZNQCLSA-N 0 3 227.311 2.480 40 0 BEABHN CCOc1ccccc1[C@@H](C)NCCOC ZINC000019881629 342960768 /nfs/dbraw/zinc/96/07/68/342960768.db2.gz RFWADLABSAHHKJ-LLVKDONJSA-N 0 3 223.316 2.382 40 0 BEABHN COC(=O)[C@@H](C(C)C)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123347 343040384 /nfs/dbraw/zinc/04/03/84/343040384.db2.gz XGODMWPEWRNOJL-IJLUTSLNSA-N 0 3 227.348 2.162 40 0 BEABHN CC[C@](C)(C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123493 343040386 /nfs/dbraw/zinc/04/03/86/343040386.db2.gz IMWNBBNBQVEZCR-NQBHXWOUSA-N 0 3 227.348 2.306 40 0 BEABHN CC(C)(CO)NCc1cccc(Cl)c1 ZINC000006883168 187248869 /nfs/dbraw/zinc/24/88/69/187248869.db2.gz VEMKIWHSULOIPG-UHFFFAOYSA-N 0 3 213.708 2.201 40 0 BEABHN COC(=O)[C@H](C)CN[C@H](C)c1ccccc1 ZINC000035133483 343286038 /nfs/dbraw/zinc/28/60/38/343286038.db2.gz KIJCPIKSICZNKI-GHMZBOCLSA-N 0 3 221.300 2.146 40 0 BEABHN CC(C)N(Cc1ccc(Cl)cc1)C(=O)CN ZINC000032090449 343290827 /nfs/dbraw/zinc/29/08/27/343290827.db2.gz DRRLKNIAFHDRJM-UHFFFAOYSA-N 0 3 240.734 2.036 40 0 BEABHN CC(C)N(CCO)Cc1ccc(F)cc1 ZINC000049824733 187270548 /nfs/dbraw/zinc/27/05/48/187270548.db2.gz OXYPFZHNYHDAOA-UHFFFAOYSA-N 0 3 211.280 2.028 40 0 BEABHN Cc1ccccc1[C@@H](CN)N1C[C@@H](C)O[C@H](C)C1 ZINC000022163987 343913159 /nfs/dbraw/zinc/91/31/59/343913159.db2.gz KUIMRTKOXCKTBR-UMVBOHGHSA-N 0 3 248.370 2.104 40 0 BEABHN Nc1cccc(C2=N[C@@H]3C=CC=C[C@H]3N=C2)c1 ZINC000000169287 344586863 /nfs/dbraw/zinc/58/68/63/344586863.db2.gz NXWUUVBGDHHZDU-CHWSQXEVSA-N 0 3 223.279 2.006 40 0 BEABHN NCc1cnn([C@@H]2C[C@H]2c2ccc(F)cc2)c1 ZINC000514264587 344908203 /nfs/dbraw/zinc/90/82/03/344908203.db2.gz KOZJAARUXDZAIJ-QWHCGFSZSA-N 0 3 231.274 2.210 40 0 BEABHN Cc1ccccc1-c1nnc([C@@H]2CCCN2)o1 ZINC000032015754 179240151 /nfs/dbraw/zinc/24/01/51/179240151.db2.gz ZQRLQGBRKAQQNS-NSHDSACASA-N 0 3 229.283 2.470 40 0 BEABHN Cc1nn(C2CCCCC2)c(C)c1CN ZINC000020397161 180385546 /nfs/dbraw/zinc/38/55/46/180385546.db2.gz LDMZETMULDISGO-UHFFFAOYSA-N 0 3 207.321 2.464 40 0 BEABHN CC(=O)O[C@@H]1CN2CC[C@@H]1[C@@H](c1ccccc1)C2 ZINC000013425423 188279514 /nfs/dbraw/zinc/27/95/14/188279514.db2.gz HZJHUAKXMXQRMD-RBSFLKMASA-N 0 3 245.322 2.037 40 0 BEABHN CNc1nccnc1[C@H]1CCCN(CC2CC2)C1 ZINC000072361356 188306635 /nfs/dbraw/zinc/30/66/35/188306635.db2.gz UMNLONUFXOGMRG-LBPRGKRZSA-N 0 3 246.358 2.108 40 0 BEABHN CC(=O)NCc1ccc([C@@H]2CCCCCN2)o1 ZINC000217460923 188356055 /nfs/dbraw/zinc/35/60/55/188356055.db2.gz IWFONKNXPHCYAZ-LBPRGKRZSA-N 0 3 236.315 2.120 40 0 BEABHN Fc1ccccc1CN1CCC2(COC2)CC1 ZINC000096051228 181011229 /nfs/dbraw/zinc/01/12/29/181011229.db2.gz JGRDAZDLGPQUDK-UHFFFAOYSA-N 0 3 235.302 2.438 40 0 BEABHN N[C@H](CC(=O)N1CCCCCC1)c1ccccc1 ZINC000019506888 356730651 /nfs/dbraw/zinc/73/06/51/356730651.db2.gz WPRJDNWVJHFNKE-CQSZACIVSA-N 0 3 246.354 2.479 40 0 BEABHN Nc1nc2nc([C@H]3CCCCN3)ccc2s1 ZINC000257198016 181796139 /nfs/dbraw/zinc/79/61/39/181796139.db2.gz QISLSIFHCWIKJL-SSDOTTSWSA-N 0 3 234.328 2.088 40 0 BEABHN OCCN(Cc1ccc(Cl)cc1)C1CC1 ZINC000048065472 183067859 /nfs/dbraw/zinc/06/78/59/183067859.db2.gz WIYBLXNTQXGJAY-UHFFFAOYSA-N 0 3 225.719 2.297 40 0 BEABHN OC[C@H](c1ccc(F)cc1)N1CCCCC1 ZINC000041242359 183144728 /nfs/dbraw/zinc/14/47/28/183144728.db2.gz SJIFHOMGFFVFOI-CYBMUJFWSA-N 0 3 223.291 2.345 40 0 BEABHN CCCN1CCc2ncnc(C3CC3)c2CC1 ZINC000096255117 169208816 /nfs/dbraw/zinc/20/88/16/169208816.db2.gz XLHUOGREMKSUGX-UHFFFAOYSA-N 0 3 231.343 2.165 40 0 BEABHN c1cc2c(s1)CCN[C@@H]2COCC1CC1 ZINC000096526594 183372848 /nfs/dbraw/zinc/37/28/48/183372848.db2.gz HWVGGMRNIODNRW-LLVKDONJSA-N 0 3 223.341 2.362 40 0 BEABHN CCC[C@@H](C(=O)OC)N1CCCCCC1 ZINC000022538730 169346465 /nfs/dbraw/zinc/34/64/65/169346465.db2.gz YCCIMRALIAVERT-NSHDSACASA-N 0 3 213.321 2.204 40 0 BEABHN NC[C@@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000022167658 383984287 /nfs/dbraw/zinc/98/42/87/383984287.db2.gz LFQMPKMMYCOMEV-ZDUSSCGKSA-N 0 3 240.297 2.451 40 0 BEABHN C[C@@H]1Cc2cc(C(=O)CCN(C)C)ccc2O1 ZINC000005530589 384117918 /nfs/dbraw/zinc/11/79/18/384117918.db2.gz VBYSKZXLNUGJFA-SNVBAGLBSA-N 0 3 233.311 2.144 40 0 BEABHN Cc1ccsc1CN(C(=O)[C@H](C)N)C(C)C ZINC000079436445 384146745 /nfs/dbraw/zinc/14/67/45/384146745.db2.gz MTIUQMLNOPMRQM-JTQLQIEISA-N 0 3 240.372 2.141 40 0 BEABHN Cc1cccc(CN(C(=O)[C@H](C)N)C(C)C)c1 ZINC000079420580 384144360 /nfs/dbraw/zinc/14/43/60/384144360.db2.gz KWJPLAJNEMOXGN-LBPRGKRZSA-N 0 3 234.343 2.079 40 0 BEABHN COC[C@H](N)c1ccc(Br)cc1 ZINC000071534511 384171968 /nfs/dbraw/zinc/17/19/68/384171968.db2.gz AOPHCXXWOIWZSC-VIFPVBQESA-N 0 3 230.105 2.095 40 0 BEABHN c1cc(C2CCN(Cc3cccnc3)CC2)n[nH]1 ZINC000072351187 384210713 /nfs/dbraw/zinc/21/07/13/384210713.db2.gz MKOWSSJVMBNRLT-UHFFFAOYSA-N 0 3 242.326 2.184 40 0 BEABHN Cc1cn[nH]c1[C@H]1CCCN1Cc1ccccn1 ZINC000072357080 384210836 /nfs/dbraw/zinc/21/08/36/384210836.db2.gz HLXNNVLALVNKFG-CYBMUJFWSA-N 0 3 242.326 2.450 40 0 BEABHN Cc1cn[nH]c1[C@@H]1CCCN1Cc1ccccn1 ZINC000072357079 384211239 /nfs/dbraw/zinc/21/12/39/384211239.db2.gz HLXNNVLALVNKFG-ZDUSSCGKSA-N 0 3 242.326 2.450 40 0 BEABHN c1cnc2n[nH]c(C3CN(C4CCCC4)C3)c2c1 ZINC000072356834 384211350 /nfs/dbraw/zinc/21/13/50/384211350.db2.gz PETPHYBKHRPZCD-UHFFFAOYSA-N 0 3 242.326 2.300 40 0 BEABHN CC(C)(C)CN1CC(c2[nH]nc3ncccc32)C1 ZINC000072361189 384214179 /nfs/dbraw/zinc/21/41/79/384214179.db2.gz JHFCXGYUAOUCFY-UHFFFAOYSA-N 0 3 244.342 2.403 40 0 BEABHN CC(C)n1c2ccncc2nc1[C@H](C)N ZINC000084132686 384225337 /nfs/dbraw/zinc/22/53/37/384225337.db2.gz HJAMHJUOVAXGMO-QMMMGPOBSA-N 0 3 204.277 2.032 40 0 BEABHN CC(C)(C)OC(=O)N1CCNC2(CCCC2)C1 ZINC000095628669 384382774 /nfs/dbraw/zinc/38/27/74/384382774.db2.gz AOFNMALRBXRCMJ-UHFFFAOYSA-N 0 3 240.347 2.140 40 0 BEABHN CCc1cccc2cc(CNC3CC3)c(=O)[nH]c21 ZINC000013566697 384484085 /nfs/dbraw/zinc/48/40/85/384484085.db2.gz NRYCDZCJUHABBD-UHFFFAOYSA-N 0 3 242.322 2.343 40 0 in-vitro BEABHN CN(C)[C@H](CO)c1ccc(OC(F)(F)F)cc1 ZINC000070453123 384559926 /nfs/dbraw/zinc/55/99/26/384559926.db2.gz MJFVIVZSVDXRIN-SNVBAGLBSA-N 0 3 249.232 2.180 40 0 BEABHN Cc1nc(-c2ccccc2)nc(C)c1CN ZINC000020274788 384609006 /nfs/dbraw/zinc/60/90/06/384609006.db2.gz QIUCVDWVZHKQBY-UHFFFAOYSA-N 0 3 213.284 2.219 40 0 BEABHN CN(C)c1ccc([C@@H]2CCCCN2C)cn1 ZINC000072212611 385080245 /nfs/dbraw/zinc/08/02/45/385080245.db2.gz BXPINGFIPDUQQY-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN COc1ccc([C@H]2CCCN2C)c(C)n1 ZINC000072218062 385086749 /nfs/dbraw/zinc/08/67/49/385086749.db2.gz NIGJOFKDRUVRBO-LLVKDONJSA-N 0 3 206.289 2.165 40 0 BEABHN Cc1nc(N(C)C)ccc1[C@H]1CCCN1C ZINC000072218726 385104281 /nfs/dbraw/zinc/10/42/81/385104281.db2.gz SJPGJTJUEQWKSO-GFCCVEGCSA-N 0 3 219.332 2.223 40 0 BEABHN CCO[C@@H](CN)c1ccc(F)cc1F ZINC000062711910 385183977 /nfs/dbraw/zinc/18/39/77/385183977.db2.gz CJDWEDMCTZKSBO-JTQLQIEISA-N 0 3 201.216 2.001 40 0 BEABHN CCS(=O)(=O)c1ccc(CN)c2ccccc21 ZINC000085390952 385156463 /nfs/dbraw/zinc/15/64/63/385156463.db2.gz GFLGPRNCNAKECJ-UHFFFAOYSA-N 0 3 249.335 2.092 40 0 BEABHN NCc1cc2c(nc1OCC(F)F)CCCC2 ZINC000095097310 385424595 /nfs/dbraw/zinc/42/45/95/385424595.db2.gz MRWIAEVARRCNTM-UHFFFAOYSA-N 0 3 242.269 2.063 40 0 BEABHN CN[C@H]1CCc2c1cnn2C1CCCC1 ZINC000095098092 385483440 /nfs/dbraw/zinc/48/34/40/385483440.db2.gz UZOCPRYMBCCRRV-NSHDSACASA-N 0 3 205.305 2.205 40 0 BEABHN COC(=O)c1ccc(CN2CCCCCC2)o1 ZINC000022201719 385686015 /nfs/dbraw/zinc/68/60/15/385686015.db2.gz AXZXQVDMDNASHJ-UHFFFAOYSA-N 0 3 237.299 2.442 40 0 BEABHN Cc1c[nH]nc1[C@H]1CCN(Cc2cccnc2)C1 ZINC000257237855 385755564 /nfs/dbraw/zinc/75/55/64/385755564.db2.gz HIMTWKHQLQMUCM-ZDUSSCGKSA-N 0 3 242.326 2.103 40 0 BEABHN CNc1cncc([C@H]2CCCN(C(C)C)C2)n1 ZINC000257242019 385756214 /nfs/dbraw/zinc/75/62/14/385756214.db2.gz IARWSECSANASDI-NSHDSACASA-N 0 3 234.347 2.106 40 0 BEABHN CC[C@@H](C)n1cccc1CNCCOC ZINC000223689734 386093891 /nfs/dbraw/zinc/09/38/91/386093891.db2.gz XPBOOHOIDJNIOD-LLVKDONJSA-N 0 3 210.321 2.195 40 0 BEABHN NC[C@H](c1ccccc1F)N1CCCCC1 ZINC000038916563 386144242 /nfs/dbraw/zinc/14/42/42/386144242.db2.gz INORNADMOBKASS-CYBMUJFWSA-N 0 3 222.307 2.311 40 0 BEABHN Cc1ccc(O)c(C)c1NC(=O)[C@H]1CCCCN1 ZINC000077287195 386163959 /nfs/dbraw/zinc/16/39/59/386163959.db2.gz CVZXIWSYOWTQAS-LLVKDONJSA-N 0 3 248.326 2.090 40 0 in-vitro BEABHN Cc1c(CNC[C@H]2CCCO2)cnn1C(C)C ZINC000256050246 387857992 /nfs/dbraw/zinc/85/79/92/387857992.db2.gz DHFSCNMCONJDPN-CYBMUJFWSA-N 0 3 237.347 2.041 40 0 BEABHN CN[C@H](CN)c1cccc(Cl)c1Cl ZINC000050269921 387955614 /nfs/dbraw/zinc/95/56/14/387955614.db2.gz AWDHXXBQVMIWJJ-MRVPVSSYSA-N 0 3 219.115 2.213 40 0 BEABHN Cc1ccccc1[C@H](CN)N1C[C@H](C)O[C@@H](C)C1 ZINC000216108725 388353158 /nfs/dbraw/zinc/35/31/58/388353158.db2.gz KUIMRTKOXCKTBR-YDHLFZDLSA-N 0 3 248.370 2.104 40 0 BEABHN NC[C@H](c1cc(F)ccc1F)N1CCCCC1 ZINC000037233508 397990826 /nfs/dbraw/zinc/99/08/26/397990826.db2.gz JRJHALBZLWFAFK-CYBMUJFWSA-N 0 3 240.297 2.451 40 0 BEABHN CNCc1cc(OC)ccc1OC(C)C ZINC000034655785 398078235 /nfs/dbraw/zinc/07/82/35/398078235.db2.gz QYUUFBNDWQGXLF-UHFFFAOYSA-N 0 3 209.289 2.202 40 0 BEABHN NC[C@H]1CC(c2cccc3ccccc32)=NO1 ZINC000070434924 398130465 /nfs/dbraw/zinc/13/04/65/398130465.db2.gz BMEJFQMDLZEKEL-LLVKDONJSA-N 0 3 226.279 2.292 40 0 BEABHN c1nn(C2CCCC2)cc1CNC[C@@H]1CCCO1 ZINC000256049482 411380028 /nfs/dbraw/zinc/38/00/28/411380028.db2.gz ADJDQJOXWWFBKW-AWEZNQCLSA-N 0 3 249.358 2.267 40 0 BEABHN CCN[C@H](C)C(=O)c1ccccc1CC ZINC000095215383 170156787 /nfs/dbraw/zinc/15/67/87/170156787.db2.gz YHAYVXPZBPEILT-SNVBAGLBSA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN CCO[C@@H](CN)c1cc(F)ccc1F ZINC000062711904 170477990 /nfs/dbraw/zinc/47/79/90/170477990.db2.gz CMTLUWBAVRYCDS-JTQLQIEISA-N 0 3 201.216 2.001 40 0 BEABHN CC[C@@H](NC)c1cc(OC)ccc1OC ZINC000020265022 170888859 /nfs/dbraw/zinc/88/88/59/170888859.db2.gz JUWXRKAQXLRMLH-LLVKDONJSA-N 0 3 209.289 2.374 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1CCC[C@@H](C)C1 ZINC000022123474 171164067 /nfs/dbraw/zinc/16/40/67/171164067.db2.gz MGVMHLJMIWYJRP-PWSUYJOCSA-N 0 3 213.321 2.060 40 0 BEABHN CC[C@H](C(=O)N1CCCNCC1)c1ccccc1 ZINC000019265808 171224956 /nfs/dbraw/zinc/22/49/56/171224956.db2.gz VZIAMEQWGYZXFS-AWEZNQCLSA-N 0 3 246.354 2.002 40 0 BEABHN CN1CC2(CCN(C)CC2)c2cc(F)ccc21 ZINC000096261808 173002634 /nfs/dbraw/zinc/00/26/34/173002634.db2.gz CZEFTRWYXKEQQV-UHFFFAOYSA-N 0 3 234.318 2.239 40 0 BEABHN CN1CC[C@H](c2nc3cc(F)ccc3[nH]2)C1 ZINC000049169006 173158358 /nfs/dbraw/zinc/15/83/58/173158358.db2.gz NQQIBYDITGGSFG-QMMMGPOBSA-N 0 3 219.263 2.121 40 0 biogenic,in-vitro BEABHN CNCc1ccccc1I ZINC000038222089 173390385 /nfs/dbraw/zinc/39/03/85/173390385.db2.gz SBNMRLNJUKMWAZ-UHFFFAOYSA-N 0 3 247.079 2.011 40 0 BEABHN COCCNCc1ccccc1OCC(C)C ZINC000033466299 174336096 /nfs/dbraw/zinc/33/60/96/174336096.db2.gz JJPFAKKPPHOGGB-UHFFFAOYSA-N 0 3 237.343 2.457 40 0 BEABHN COc1ccc([C@@H]2C3CCN2CC3)cc1 ZINC000001865622 175182290 /nfs/dbraw/zinc/18/22/90/175182290.db2.gz QLRLZEWDPOYUOZ-CYBMUJFWSA-N 0 3 203.285 2.462 40 0 BEABHN COc1ccc2[nH]c([C@@H]3CCCCN3)nc2c1 ZINC000075629701 175201684 /nfs/dbraw/zinc/20/16/84/175201684.db2.gz IKDXGJAUCVXUIK-NSHDSACASA-N 0 3 231.299 2.386 40 0 BEABHN COc1ccc2c(CN(C)C)c[nH]c2c1 ZINC000002572400 175204352 /nfs/dbraw/zinc/20/43/52/175204352.db2.gz MGXIQKFKOYJROW-UHFFFAOYSA-N 0 3 204.273 2.238 40 0 in-vitro BEABHN COc1cccc([C@@H](CO)N2CCCCC2)c1 ZINC000041265841 175289068 /nfs/dbraw/zinc/28/90/68/175289068.db2.gz HZKUDPSCWJQPEC-CQSZACIVSA-N 0 3 235.327 2.215 40 0 BEABHN COc1ccccc1-c1noc([C@@H]2CCCN2)n1 ZINC000035660798 175311561 /nfs/dbraw/zinc/31/15/61/175311561.db2.gz FYRINYYZJJXTTO-JTQLQIEISA-N 0 3 245.282 2.170 40 0 BEABHN COc1ccccc1-c1noc([C@H]2CCCN2)n1 ZINC000035660799 175311998 /nfs/dbraw/zinc/31/19/98/175311998.db2.gz FYRINYYZJJXTTO-SNVBAGLBSA-N 0 3 245.282 2.170 40 0 BEABHN CC(C)Cc1ccc(CNC[C@H]2CCCO2)[nH]1 ZINC000226019917 519437835 /nfs/dbraw/zinc/43/78/35/519437835.db2.gz VVMIXLJKIGWEKT-CQSZACIVSA-N 0 3 236.359 2.482 40 0 BEABHN CCCc1ccc(CNC[C@H]2CCCO2)n1C ZINC000226020724 521395913 /nfs/dbraw/zinc/39/59/13/521395913.db2.gz GCNKCUZRQDQKKS-CQSZACIVSA-N 0 3 236.359 2.246 40 0 BEABHN CCn1cc(Cc2ccc(C)cc2)nc1N ZINC000199550272 523397838 /nfs/dbraw/zinc/39/78/38/523397838.db2.gz LBMLUFFVFGVJSU-UHFFFAOYSA-N 0 3 215.300 2.384 40 0 BEABHN CCn1cc(Cc2cccc(F)c2)nc1N ZINC000199550167 523398457 /nfs/dbraw/zinc/39/84/57/523398457.db2.gz GQRPHTIJRUOLRS-UHFFFAOYSA-N 0 3 219.263 2.215 40 0 BEABHN Cc1ccc2cc(C)c(N(C)N)nc2c1 ZINC000199550350 526229740 /nfs/dbraw/zinc/22/97/40/526229740.db2.gz KCWRTUOVDQSRHQ-UHFFFAOYSA-N 0 3 201.273 2.162 40 0 BEABHN CCOC(=O)C[C@@H](c1ccccc1)N(C)C ZINC000070824033 259314227 /nfs/dbraw/zinc/31/42/27/259314227.db2.gz LJVHNFLIHXPAAY-LBPRGKRZSA-N 0 3 221.300 2.243 40 0 BEABHN CCOC(=O)C[C@@H](NC)c1ccc(C)cc1 ZINC000072210277 259316583 /nfs/dbraw/zinc/31/65/83/259316583.db2.gz GXTNBUZNTJFFKS-GFCCVEGCSA-N 0 3 221.300 2.209 40 0 BEABHN C[C@@H](CN(C)C)OC(=O)Nc1ccccc1 ZINC000001640930 342706837 /nfs/dbraw/zinc/70/68/37/342706837.db2.gz HTAXCBIPSABVFQ-JTQLQIEISA-N 0 3 222.288 2.185 40 0 BEABHN Cc1cc([O-])ccc1C1=[N+](C)C[C@H](C)S1 ZINC000001725058 342711466 /nfs/dbraw/zinc/71/14/66/342711466.db2.gz WFSDNAKTGJFGMO-VIFPVBQESA-O 0 3 222.333 2.225 40 0 BEABHN Cc1cc(N)ncc1[C@@H]1CCCCN1C ZINC000072218514 259318440 /nfs/dbraw/zinc/31/84/40/259318440.db2.gz LIDDDKNOHGGGSW-NSHDSACASA-N 0 3 205.305 2.129 40 0 BEABHN CCN(CC)Cc1c(N)c2ccccc2oc1=O ZINC000003850678 342738412 /nfs/dbraw/zinc/73/84/12/342738412.db2.gz NZBSJUAJWQXGPM-UHFFFAOYSA-N 0 3 246.310 2.217 40 0 BEABHN CC[C@]1(C)NC(=N)Nc2nc3ccccc3n21 ZINC000005422753 342763943 /nfs/dbraw/zinc/76/39/43/342763943.db2.gz MYLMXQMQEPKGGQ-GFCCVEGCSA-N 0 3 229.287 2.069 40 0 BEABHN CN1CCC(OC(=O)NC2CCCCC2)CC1 ZINC000005675015 342768249 /nfs/dbraw/zinc/76/82/49/342768249.db2.gz BCNCOVNYEFONCT-UHFFFAOYSA-N 0 3 240.347 2.140 40 0 BEABHN COc1ncc([C@@H](N)c2ccccc2)cc1C ZINC000072221949 259320070 /nfs/dbraw/zinc/32/00/70/259320070.db2.gz AZSWCVRZGHFZHZ-ZDUSSCGKSA-N 0 3 228.295 2.447 40 0 BEABHN CNc1ccc([C@H](N)c2ccccc2)cn1 ZINC000072225114 259321936 /nfs/dbraw/zinc/32/19/36/259321936.db2.gz IZKKLRRJCJBCOU-CYBMUJFWSA-N 0 3 213.284 2.171 40 0 BEABHN CC=CCc1nnc(C)c2c(C)[nH]nc21 ZINC000017109710 342920797 /nfs/dbraw/zinc/92/07/97/342920797.db2.gz WIXNVIOBCCNZEV-SNAWJCMRSA-N 0 3 202.261 2.088 40 0 BEABHN CC(C)C[C@H](N)c1nc2cccnc2n1C ZINC000082583468 259337519 /nfs/dbraw/zinc/33/75/19/259337519.db2.gz AWFXCSLZJSLHNV-VIFPVBQESA-N 0 3 218.304 2.014 40 0 BEABHN Cc1c(Cl)cccc1CN1CC[C@H](O)C1 ZINC000038538745 343100264 /nfs/dbraw/zinc/10/02/64/343100264.db2.gz XHGADBVJTZEVFK-NSHDSACASA-N 0 3 225.719 2.215 40 0 BEABHN CN(C)CCOCc1ccc(Cl)cc1 ZINC000001679200 187245253 /nfs/dbraw/zinc/24/52/53/187245253.db2.gz HZEPORCNPLMOIU-UHFFFAOYSA-N 0 3 213.708 2.418 40 0 BEABHN COC(=O)[C@H](C)CNCc1ccc(Cl)cc1 ZINC000035133485 343286387 /nfs/dbraw/zinc/28/63/87/343286387.db2.gz ZDQVLZVASBBIBI-SECBINFHSA-N 0 3 241.718 2.239 40 0 BEABHN Nc1nc2cc(OC(F)(F)F)ccc2[nH]1 ZINC000034348584 343268310 /nfs/dbraw/zinc/26/83/10/343268310.db2.gz PKVNYLKKHHYCHH-UHFFFAOYSA-N 0 3 217.150 2.044 40 0 BEABHN CCN(Cc1ccccc1C)C(=O)[C@@H](N)C(C)C ZINC000036199750 343304378 /nfs/dbraw/zinc/30/43/78/343304378.db2.gz PZZRURLLBRXBGR-AWEZNQCLSA-N 0 3 248.370 2.327 40 0 BEABHN CCN(Cc1ccc(C)cc1)C(=O)[C@@H](N)C(C)C ZINC000079420386 343400581 /nfs/dbraw/zinc/40/05/81/343400581.db2.gz ZRSWBHXMRYYLIO-AWEZNQCLSA-N 0 3 248.370 2.327 40 0 BEABHN CN(CCO)Cc1cccc(C(F)(F)F)c1 ZINC000049633513 343604815 /nfs/dbraw/zinc/60/48/15/343604815.db2.gz QSMGYVXDLXOVBO-UHFFFAOYSA-N 0 3 233.233 2.130 40 0 BEABHN CN1CCNC[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000072366079 187276648 /nfs/dbraw/zinc/27/66/48/187276648.db2.gz HDRXIWREZUUSFF-NSHDSACASA-N 0 3 244.260 2.282 40 0 BEABHN CC(C)N1CCC[C@H](c2cncc(N(C)C)n2)C1 ZINC000072348467 187276729 /nfs/dbraw/zinc/27/67/29/187276729.db2.gz LXKPACIODVKUTE-LBPRGKRZSA-N 0 3 248.374 2.130 40 0 BEABHN Cc1ccc([C@H](CN)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000022166913 343916202 /nfs/dbraw/zinc/91/62/02/343916202.db2.gz JIDRSRYRCNYOIG-NFAWXSAZSA-N 0 3 248.370 2.104 40 0 BEABHN CN1[C@@H]2CCCC[C@@H]2N(C)[C@@H]2CCCC[C@@H]21 ZINC000585681220 345909214 /nfs/dbraw/zinc/90/92/14/345909214.db2.gz LODHMOLPIMTBHV-LVEBTZEWSA-N 0 3 222.376 2.486 40 0 BEABHN Cc1cccc(C)c1NC(=O)CNC(C)C ZINC000037385992 179041298 /nfs/dbraw/zinc/04/12/98/179041298.db2.gz OAFINNSXFADGEF-UHFFFAOYSA-N 0 3 220.316 2.240 40 0 BEABHN Cc1cccc(CN2CCC(O)CC2)c1C ZINC000038539504 179073403 /nfs/dbraw/zinc/07/34/03/179073403.db2.gz RXGGLHQHJZLKFJ-UHFFFAOYSA-N 0 3 219.328 2.260 40 0 BEABHN Cc1ccccc1OC[C@@H](O)CN1CCCCC1 ZINC000000895918 346426452 /nfs/dbraw/zinc/42/64/52/346426452.db2.gz BVEROKWZMYREBD-AWEZNQCLSA-N 0 3 249.354 2.221 40 0 BEABHN CCN(CC)C[C@H](O)c1ccccc1F ZINC000001671881 346463771 /nfs/dbraw/zinc/46/37/71/346463771.db2.gz SHKYAYDSKYMSOT-LBPRGKRZSA-N 0 3 211.280 2.201 40 0 BEABHN CCN(CC)C[C@@H](O)c1ccccc1F ZINC000002042460 346492774 /nfs/dbraw/zinc/49/27/74/346492774.db2.gz SHKYAYDSKYMSOT-GFCCVEGCSA-N 0 3 211.280 2.201 40 0 BEABHN Cc1cccc([C@@H](CN)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000022214801 179185318 /nfs/dbraw/zinc/18/53/18/179185318.db2.gz CLNKIICQKRMIRN-UMVBOHGHSA-N 0 3 248.370 2.104 40 0 BEABHN Cc1cccc([C@H](CN)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000022214795 179199052 /nfs/dbraw/zinc/19/90/52/179199052.db2.gz CLNKIICQKRMIRN-NFAWXSAZSA-N 0 3 248.370 2.104 40 0 BEABHN Cc1ccc(CN2CCC[C@@H](O)C2)cc1C ZINC000038539645 348703380 /nfs/dbraw/zinc/70/33/80/348703380.db2.gz QOJZFWVYXIRUNL-CQSZACIVSA-N 0 3 219.328 2.260 40 0 BEABHN Cc1cccc([C@@H](CN)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000219809051 350142112 /nfs/dbraw/zinc/14/21/12/350142112.db2.gz CLNKIICQKRMIRN-KCQAQPDRSA-N 0 3 248.370 2.104 40 0 BEABHN Cn1c(CNC2CC2)ccc1Cc1ccco1 ZINC000226021429 180618008 /nfs/dbraw/zinc/61/80/08/180618008.db2.gz JRZRSMWIYHNUCX-UHFFFAOYSA-N 0 3 230.311 2.461 40 0 BEABHN O=C(CNC1CC1)Nc1cccc(Cl)c1 ZINC000019386384 363145790 /nfs/dbraw/zinc/14/57/90/363145790.db2.gz HQCUXZAWXJMAAS-UHFFFAOYSA-N 0 3 224.691 2.031 40 0 BEABHN Cc1cccc(-c2nnc([C@H]3CCCN3)o2)c1 ZINC000032015757 352740809 /nfs/dbraw/zinc/74/08/09/352740809.db2.gz UYNPQWYIFMRJHH-LLVKDONJSA-N 0 3 229.283 2.470 40 0 BEABHN Cc1c[nH]nc1[C@@H]1CCN(Cc2cccn2C)C1 ZINC000257319721 188020170 /nfs/dbraw/zinc/02/01/70/188020170.db2.gz VTUMQGKUWMGYLH-GFCCVEGCSA-N 0 3 244.342 2.046 40 0 BEABHN Cc1nn(C(C)C)cc1CNC[C@H]1CCCO1 ZINC000256053513 188020615 /nfs/dbraw/zinc/02/06/15/188020615.db2.gz RSRNQNZHZRRDDW-CYBMUJFWSA-N 0 3 237.347 2.041 40 0 BEABHN FC(F)(F)Oc1ccc([C@@H]2CNCCO2)cc1 ZINC000036965115 180887395 /nfs/dbraw/zinc/88/73/95/180887395.db2.gz JMNHBVHPPNOGJS-JTQLQIEISA-N 0 3 247.216 2.246 40 0 BEABHN CC(C)N1CCC[C@@H](c2csc(N)n2)C1 ZINC000072367739 188306614 /nfs/dbraw/zinc/30/66/14/188306614.db2.gz JGUBKXRVTUYDRL-SECBINFHSA-N 0 3 225.361 2.313 40 0 BEABHN CC(C)[C@@H]1CO[C@@]2(CCN(Cc3cnc[nH]3)C2)C1 ZINC000096072033 188321275 /nfs/dbraw/zinc/32/12/75/188321275.db2.gz RVPDKXPIDLLUSJ-JSGCOSHPSA-N 0 3 249.358 2.047 40 0 BEABHN C/C(=C\c1ccccc1)CN1C[C@H]2[C@H](CO)[C@H]2C1 ZINC000367784375 188357211 /nfs/dbraw/zinc/35/72/11/188357211.db2.gz VGPRVUFZTAVCSP-MAARGPNZSA-N 0 3 243.350 2.260 40 0 BEABHN CCCNCc1cn(Cc2ccccc2)cn1 ZINC000233080072 355363545 /nfs/dbraw/zinc/36/35/45/355363545.db2.gz YOQITHZGCAYYSG-UHFFFAOYSA-N 0 3 229.327 2.431 40 0 BEABHN NC(=[NH2+])Sc1cc(O)c2ccccc2c1[O-] ZINC000001666638 181192393 /nfs/dbraw/zinc/19/23/93/181192393.db2.gz RUZSZXBZUQMTFW-UHFFFAOYSA-N 0 3 234.280 2.237 40 0 BEABHN NC[C@@H](F)c1ccc(Br)cc1 ZINC000211948136 356320048 /nfs/dbraw/zinc/32/00/48/356320048.db2.gz BANSITREVGYIDM-MRVPVSSYSA-N 0 3 218.069 2.418 40 0 BEABHN CCOC(=O)[C@H]1CCN[C@H]1c1ccccc1F ZINC000257197794 370682185 /nfs/dbraw/zinc/68/21/85/370682185.db2.gz JMCPIUDWVVPLKP-JQWIXIFHSA-N 0 3 237.274 2.039 40 0 BEABHN NC1(c2ncccc2C(F)(F)F)CC1 ZINC000091691823 181335458 /nfs/dbraw/zinc/33/54/58/181335458.db2.gz LGYYGGWLIRRCRY-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN CN1CCC[C@@H]1c1cccnc1N1CCCC1 ZINC000072215967 259528258 /nfs/dbraw/zinc/52/82/58/259528258.db2.gz GCXSQOZSCNDDKG-CYBMUJFWSA-N 0 3 231.343 2.449 40 0 BEABHN CCCCn1cc(-c2nc(CN)cs2)cn1 ZINC000095093934 169034583 /nfs/dbraw/zinc/03/45/83/169034583.db2.gz ICCAGRGYZPQELW-UHFFFAOYSA-N 0 3 236.344 2.265 40 0 BEABHN O[C@@]12CCCC[C@@H]1CN(Cc1ccccn1)CC2 ZINC000019401586 183218430 /nfs/dbraw/zinc/21/84/30/183218430.db2.gz RPRHYUWMVLXVKX-UKRRQHHQSA-N 0 3 246.354 2.209 40 0 BEABHN c1cc([C@H]2CCCCN2)n(C2CCOCC2)n1 ZINC000096509766 183362616 /nfs/dbraw/zinc/36/26/16/183362616.db2.gz LZNYQUBLQSZDNI-GFCCVEGCSA-N 0 3 235.331 2.049 40 0 BEABHN CCCNCc1nc2cc(OC)ccc2[nH]1 ZINC000022122088 169269814 /nfs/dbraw/zinc/26/98/14/169269814.db2.gz RKJJCYNCLRRQSN-UHFFFAOYSA-N 0 3 219.288 2.071 40 0 BEABHN CN(C)CC[C@H](O)c1ccc(Cl)cc1 ZINC000001733102 383931811 /nfs/dbraw/zinc/93/18/11/383931811.db2.gz GXYMVYGPHADUNW-NSHDSACASA-N 0 3 213.708 2.325 40 0 BEABHN Cc1cn[nH]c1[C@@H]1CCCN1Cc1ccncc1 ZINC000072357067 384210691 /nfs/dbraw/zinc/21/06/91/384210691.db2.gz SRMWGQMRZATEQL-ZDUSSCGKSA-N 0 3 242.326 2.450 40 0 BEABHN CN1CCC[C@@H](Cc2ccc(Cl)nn2)C1 ZINC000072363350 384214969 /nfs/dbraw/zinc/21/49/69/384214969.db2.gz LPIPZUYOUQPPNJ-VIFPVBQESA-N 0 3 225.723 2.014 40 0 BEABHN CCC[C@@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2 ZINC000009937017 384264888 /nfs/dbraw/zinc/26/48/88/384264888.db2.gz HFBNSQOMCGXKBX-LOWVWBTDSA-N 0 3 222.332 2.020 40 0 BEABHN NCc1c(F)c(F)cc(Br)c1F ZINC000075915313 384347677 /nfs/dbraw/zinc/34/76/77/384347677.db2.gz XBEFZNFVHQJAIK-UHFFFAOYSA-N 0 3 240.022 2.325 40 0 BEABHN C[C@H]1CN(c2cccc3ccoc32)CCN1 ZINC000095092941 384363342 /nfs/dbraw/zinc/36/33/42/384363342.db2.gz RSZBUIKPGYWRPJ-JTQLQIEISA-N 0 3 216.284 2.231 40 0 BEABHN c1nc2c(c(C3CC3)n1)CCN(CC1CC1)CC2 ZINC000096255120 384447153 /nfs/dbraw/zinc/44/71/53/384447153.db2.gz BRDURVFCGHBCPH-UHFFFAOYSA-N 0 3 243.354 2.165 40 0 BEABHN CC[C@H]1CCCCN1Cc1cc(N)nn1CC ZINC000408716928 384703958 /nfs/dbraw/zinc/70/39/58/384703958.db2.gz SSQJNHYVMSQKFX-NSHDSACASA-N 0 3 236.363 2.080 40 0 BEABHN FCCOc1ccccc1CNC1CC1 ZINC000087774245 384845224 /nfs/dbraw/zinc/84/52/24/384845224.db2.gz KYSFKGNXWFONMU-UHFFFAOYSA-N 0 3 209.264 2.287 40 0 BEABHN CCN1CCC[C@H]1c1ccc(NC)nc1 ZINC000072212468 385074120 /nfs/dbraw/zinc/07/41/20/385074120.db2.gz SPGOTUDTFXBETB-NSHDSACASA-N 0 3 205.305 2.280 40 0 BEABHN CCN1CCCC[C@@H]1c1ccc(N)nc1 ZINC000072212376 385075185 /nfs/dbraw/zinc/07/51/85/385075185.db2.gz JXUSSEFDMWGBEN-LLVKDONJSA-N 0 3 205.305 2.211 40 0 BEABHN COc1ccc([C@@H]2CCCN2C)c(C)n1 ZINC000072218061 385086723 /nfs/dbraw/zinc/08/67/23/385086723.db2.gz NIGJOFKDRUVRBO-NSHDSACASA-N 0 3 206.289 2.165 40 0 BEABHN CCOc1cccc([C@H](C)NCCOC)c1 ZINC000152117845 385154235 /nfs/dbraw/zinc/15/42/35/385154235.db2.gz CXFPHOLETWYXAA-NSHDSACASA-N 0 3 223.316 2.382 40 0 BEABHN Cc1cc(C(F)(F)F)nc([C@@]2(C)CCCN2)n1 ZINC000072354373 385271092 /nfs/dbraw/zinc/27/10/92/385271092.db2.gz WNBQWDMFUUQWOL-SNVBAGLBSA-N 0 3 245.248 2.402 40 0 BEABHN NCc1nc(-c2ccccc2)n2ccccc12 ZINC000020222754 385298041 /nfs/dbraw/zinc/29/80/41/385298041.db2.gz ZMIUZUQCZMISGD-UHFFFAOYSA-N 0 3 223.279 2.460 40 0 BEABHN Cc1ccc(OC[C@H](O)CN2CCCCC2)cc1 ZINC000005341694 385679128 /nfs/dbraw/zinc/67/91/28/385679128.db2.gz YBBARMHTNXAKPL-CQSZACIVSA-N 0 3 249.354 2.221 40 0 BEABHN Cc1ccc(OC[C@@H](O)CN2CCCCC2)cc1 ZINC000005341714 385679209 /nfs/dbraw/zinc/67/92/09/385679209.db2.gz YBBARMHTNXAKPL-AWEZNQCLSA-N 0 3 249.354 2.221 40 0 BEABHN COc1ccc([C@H](CN)OC(C)C)c(OC)c1 ZINC000062711769 385688821 /nfs/dbraw/zinc/68/88/21/385688821.db2.gz LFDFIYQOEZJMJH-ZDUSSCGKSA-N 0 3 239.315 2.129 40 0 BEABHN CNc1cncc([C@@H]2CCCN(C(C)C)C2)n1 ZINC000257242018 385755513 /nfs/dbraw/zinc/75/55/13/385755513.db2.gz IARWSECSANASDI-LLVKDONJSA-N 0 3 234.347 2.106 40 0 BEABHN CC(C)(C)n1nccc1[C@H]1CCCCN1 ZINC000075869334 385773920 /nfs/dbraw/zinc/77/39/20/385773920.db2.gz UFZWEBFRVWRJDT-SNVBAGLBSA-N 0 3 207.321 2.453 40 0 BEABHN CC(=O)c1cccc(NC2=NCCC2)c1 ZINC000003866609 385720270 /nfs/dbraw/zinc/72/02/70/385720270.db2.gz ZNUJCALCEJXRSW-UHFFFAOYSA-N 0 3 202.257 2.493 40 0 BEABHN CCN1CCN(c2cc(C)c(N)c(C)c2)CC1 ZINC000223774477 386100414 /nfs/dbraw/zinc/10/04/14/386100414.db2.gz NRQFUMRESPDOBP-UHFFFAOYSA-N 0 3 233.359 2.028 40 0 BEABHN CCN(CC)[C@H](CN)c1ccccc1F ZINC000038901294 386142211 /nfs/dbraw/zinc/14/22/11/386142211.db2.gz IPHWARRUKJJLTB-GFCCVEGCSA-N 0 3 210.296 2.167 40 0 BEABHN C[C@H](NC[C@@H](N)c1ccccc1)c1nccs1 ZINC000080310463 386238686 /nfs/dbraw/zinc/23/86/86/386238686.db2.gz XRLVYKCVJQZARP-CMPLNLGQSA-N 0 3 247.367 2.494 40 0 BEABHN CCCCNCc1ccn(CC(F)F)n1 ZINC000256050972 387858474 /nfs/dbraw/zinc/85/84/74/387858474.db2.gz HFVPZAWYCCKAQO-UHFFFAOYSA-N 0 3 217.263 2.038 40 0 BEABHN CC[C@H](C)n1nccc1CNC[C@@H]1CCCO1 ZINC000256051099 387858881 /nfs/dbraw/zinc/85/88/81/387858881.db2.gz HSCYJSXBRXJCHC-AAEUAGOBSA-N 0 3 237.347 2.123 40 0 BEABHN CCCCNCc1ccn(C(F)F)n1 ZINC000256051888 387860286 /nfs/dbraw/zinc/86/02/86/387860286.db2.gz KXONCTPSLWUYAU-UHFFFAOYSA-N 0 3 203.236 2.168 40 0 BEABHN FCCn1nccc1CNCCc1ccccc1 ZINC000256053781 387862516 /nfs/dbraw/zinc/86/25/16/387862516.db2.gz SVFHUMIHKWCCFT-UHFFFAOYSA-N 0 3 247.317 2.185 40 0 BEABHN CCO[C@@H](CN)c1c(F)cccc1F ZINC000062711923 388655437 /nfs/dbraw/zinc/65/54/37/388655437.db2.gz CDWMFUZPBOWILT-VIFPVBQESA-N 0 3 201.216 2.001 40 0 BEABHN N[C@@H]1CCCn2cc(-c3ccc(F)cc3)nc21 ZINC000076028296 388663060 /nfs/dbraw/zinc/66/30/60/388663060.db2.gz HBXAMQFTAKPACU-LLVKDONJSA-N 0 3 231.274 2.483 40 0 BEABHN Cc1ccc2c(c1)N1C(=O)OC[C@@H]1CCN(C)C2 ZINC000225487919 388718777 /nfs/dbraw/zinc/71/87/77/388718777.db2.gz CFBZHJZGTINRGK-LBPRGKRZSA-N 0 3 246.310 2.156 40 0 biogenic,in-vitro BEABHN C[C@H](N)c1nc(-c2ccccc2Cl)n[nH]1 ZINC000082510281 388727139 /nfs/dbraw/zinc/72/71/39/388727139.db2.gz XECPOLZEYCMZPJ-LURJTMIESA-N 0 3 222.679 2.145 40 0 BEABHN Cc1ccc([C@@H](N)c2nc(C(C)(C)C)n[nH]2)cc1 ZINC000095534161 388777378 /nfs/dbraw/zinc/77/73/78/388777378.db2.gz NVGQFMUAZVVRDI-LLVKDONJSA-N 0 3 244.342 2.459 40 0 BEABHN Cc1ccc([C@@H](N)c2nnc(C(C)(C)C)[nH]2)cc1 ZINC000095534161 388777383 /nfs/dbraw/zinc/77/73/83/388777383.db2.gz NVGQFMUAZVVRDI-LLVKDONJSA-N 0 3 244.342 2.459 40 0 BEABHN Cc1ccc([C@@H](N)c2n[nH]c(C(C)(C)C)n2)cc1 ZINC000095534161 388777385 /nfs/dbraw/zinc/77/73/85/388777385.db2.gz NVGQFMUAZVVRDI-LLVKDONJSA-N 0 3 244.342 2.459 40 0 BEABHN NC[C@@H](c1c(F)cccc1F)N1CCCC1 ZINC000022220248 388827567 /nfs/dbraw/zinc/82/75/67/388827567.db2.gz XOVXXQWEUKCKQA-NSHDSACASA-N 0 3 226.270 2.060 40 0 BEABHN Fc1cccc(F)c1N1CCN[C@@H]2CCC[C@@H]21 ZINC000225717539 388840755 /nfs/dbraw/zinc/84/07/55/388840755.db2.gz JQRHECGNOBAGTD-NEPJUHHUSA-N 0 3 238.281 2.296 40 0 BEABHN C[C@@H](N)C(=O)Nc1cccc2ccccc21 ZINC000002556510 388847074 /nfs/dbraw/zinc/84/70/74/388847074.db2.gz QFQHMFXHIHLARW-SECBINFHSA-N 0 3 214.268 2.126 40 0 BEABHN O=C(Nc1ccc(F)cc1)[C@H]1CCCCCN1 ZINC000080993367 135384684 /nfs/dbraw/zinc/38/46/84/135384684.db2.gz UMZJJSKWQDMDCV-GFCCVEGCSA-N 0 3 236.290 2.296 40 0 BEABHN CC(C)CNCc1ccn(C(F)F)n1 ZINC000256050944 167010797 /nfs/dbraw/zinc/01/07/97/167010797.db2.gz HDOKJZBHPLTGIJ-UHFFFAOYSA-N 0 3 203.236 2.024 40 0 BEABHN CC(C)O[C@@H](CN)c1ccc(F)cc1F ZINC000062711798 167281026 /nfs/dbraw/zinc/28/10/26/167281026.db2.gz DPPBLWCKVUVYJP-NSHDSACASA-N 0 3 215.243 2.390 40 0 BEABHN CCN[C@@H](C)C(=O)c1ccccc1CC ZINC000095215384 170139017 /nfs/dbraw/zinc/13/90/17/170139017.db2.gz YHAYVXPZBPEILT-JTQLQIEISA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN CCN[C@H](C)C(=O)c1cccc(CC)c1 ZINC000095215365 170156817 /nfs/dbraw/zinc/15/68/17/170156817.db2.gz ZGWFZYCOHXHOHU-SNVBAGLBSA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN CCOC(=O)CCN(C)Cc1ccccc1 ZINC000034477637 170205037 /nfs/dbraw/zinc/20/50/37/170205037.db2.gz XMCDHJNMZJAIRF-UHFFFAOYSA-N 0 3 221.300 2.072 40 0 BEABHN CCOC(=O)[C@@H](CCN(C)C)c1ccccc1 ZINC000002046339 170250718 /nfs/dbraw/zinc/25/07/18/170250718.db2.gz FHHDBEYDICPUQH-ZDUSSCGKSA-N 0 3 235.327 2.285 40 0 BEABHN CCOC(=O)[C@@H]1CC[C@@H](c2ccccc2)NC1 ZINC000082299881 170259163 /nfs/dbraw/zinc/25/91/63/170259163.db2.gz VRIDQIGLSYHFCH-OLZOCXBDSA-N 0 3 233.311 2.290 40 0 BEABHN CCn1c(N)ncc1-c1ccc(F)cc1 ZINC000022130281 172131203 /nfs/dbraw/zinc/13/12/03/172131203.db2.gz SYVOZWRJVMKXLT-UHFFFAOYSA-N 0 3 205.236 2.291 40 0 BEABHN CN1CCC([C@@H](O)c2ccccc2)CC1 ZINC000001727269 173000870 /nfs/dbraw/zinc/00/08/70/173000870.db2.gz QHVQCPPNGSPPHJ-ZDUSSCGKSA-N 0 3 205.301 2.062 40 0 BEABHN CN1CCC[C@H](Cc2cncc(Cl)n2)C1 ZINC000072363345 173040678 /nfs/dbraw/zinc/04/06/78/173040678.db2.gz ROHMWWWYKSJYLU-SECBINFHSA-N 0 3 225.723 2.014 40 0 BEABHN CNCc1cc(-c2cccc(F)c2)no1 ZINC000035655519 173386211 /nfs/dbraw/zinc/38/62/11/173386211.db2.gz VPXXMMNCEUTROL-UHFFFAOYSA-N 0 3 206.220 2.200 40 0 BEABHN COCCN1CCC(c2cccc(C)n2)CC1 ZINC000072381553 174305635 /nfs/dbraw/zinc/30/56/35/174305635.db2.gz JHOBOHTZDJLWKX-UHFFFAOYSA-N 0 3 234.343 2.216 40 0 BEABHN COCCNCc1cc(C)n(C(C)C)c1C ZINC000223675384 174334572 /nfs/dbraw/zinc/33/45/72/174334572.db2.gz BEGHLUAXAAMMGY-UHFFFAOYSA-N 0 3 224.348 2.422 40 0 BEABHN COc1c(C)cc(Br)cc1CN ZINC000098211545 174919923 /nfs/dbraw/zinc/91/99/23/174919923.db2.gz VRIJPQBIWSVLNH-UHFFFAOYSA-N 0 3 230.105 2.225 40 0 BEABHN COc1cc2c(cc1OC)CC(C)(C)NC2 ZINC000002479992 175024986 /nfs/dbraw/zinc/02/49/86/175024986.db2.gz XGBVPTOSVHBVGS-UHFFFAOYSA-N 0 3 221.300 2.128 40 0 BEABHN COc1ccc2nc(Cl)c(CN)cc2c1 ZINC000089262004 175228549 /nfs/dbraw/zinc/22/85/49/175228549.db2.gz YKCOULMTNSEYBM-UHFFFAOYSA-N 0 3 222.675 2.356 40 0 BEABHN COc1cccc(C2(O)CCN(C(C)C)CC2)c1 ZINC000037717041 175248836 /nfs/dbraw/zinc/24/88/36/175248836.db2.gz NLLRIQMUJAJNKA-UHFFFAOYSA-N 0 3 249.354 2.387 40 0 BEABHN COc1ccccc1-c1n[nH]c([C@H](N)C(C)C)n1 ZINC000095534763 175310975 /nfs/dbraw/zinc/31/09/75/175310975.db2.gz KMQBTGFOKOAMAJ-LLVKDONJSA-N 0 3 246.314 2.136 40 0 BEABHN COc1ccccc1[C@H]1CNCCN1CC1CC1 ZINC000257224377 175355492 /nfs/dbraw/zinc/35/54/92/175355492.db2.gz FBOOTGMUNYRVRI-CQSZACIVSA-N 0 3 246.354 2.052 40 0 BEABHN C[C@H]1CC(C)(C)N[C@H]([C@@H]2CCC=CO2)O1 ZINC000004803876 177064170 /nfs/dbraw/zinc/06/41/70/177064170.db2.gz WEKSFFIEUWLTHJ-DCAQKATOSA-N 0 3 211.305 2.182 40 0 BEABHN C[C@]1(c2cccc(Cl)c2)CNCCO1 ZINC000096526555 177479722 /nfs/dbraw/zinc/47/97/22/177479722.db2.gz YBSAVMKBIMEBCE-LLVKDONJSA-N 0 3 211.692 2.175 40 0 BEABHN CCn1nncc1CNC1CCC2(CC2)CC1 ZINC000418030852 487674478 /nfs/dbraw/zinc/67/44/78/487674478.db2.gz KDCILJNLVPBGQG-UHFFFAOYSA-N 0 3 234.347 2.110 40 0 BEABHN CCN(CC)CCNCc1ccccc1F ZINC000019919631 520686814 /nfs/dbraw/zinc/68/68/14/520686814.db2.gz ZZXMTFNRSLOLST-UHFFFAOYSA-N 0 3 224.323 2.257 40 0 BEABHN CCn1cc(Cc2ccccc2C)nc1N ZINC000199550091 523398374 /nfs/dbraw/zinc/39/83/74/523398374.db2.gz DFFYNJZULZRCPT-UHFFFAOYSA-N 0 3 215.300 2.384 40 0 BEABHN CCN1CCC(c2nc(C)cc(N(C)C)n2)CC1 ZINC000072361101 343980080 /nfs/dbraw/zinc/98/00/80/343980080.db2.gz BFEPPCOBDONQPS-UHFFFAOYSA-N 0 3 248.374 2.050 40 0 BEABHN Cc1cc(=O)cc([C@H]2CCN(C(C)C)C2)[nH]1 ZINC000072383190 178199095 /nfs/dbraw/zinc/19/90/95/178199095.db2.gz MZXVPKOHPVEWKP-NSHDSACASA-N 0 3 220.316 2.293 40 0 BEABHN N[C@@H](c1ccccc1)[C@H](O)c1ccc(O)cc1 ZINC000001668348 342707886 /nfs/dbraw/zinc/70/78/86/342707886.db2.gz YQLYRTPHCSXQLY-UONOGXRCSA-N 0 3 229.279 2.126 40 0 BEABHN O=C(CNC1CCCC1)c1cccc(O)c1 ZINC000001742398 342711830 /nfs/dbraw/zinc/71/18/30/342711830.db2.gz FKIIGWVTLHPUSP-UHFFFAOYSA-N 0 3 219.284 2.107 40 0 BEABHN Nc1nc2cc([C@@H](O)c3ccccc3)ccc2[nH]1 ZINC000005117383 342758504 /nfs/dbraw/zinc/75/85/04/342758504.db2.gz IUOONJFBASBHAA-ZDUSSCGKSA-N 0 3 239.278 2.227 40 0 in-vitro BEABHN Nc1nc2ccc([C@@H](O)c3ccccc3)cc2[nH]1 ZINC000005117383 342758505 /nfs/dbraw/zinc/75/85/05/342758505.db2.gz IUOONJFBASBHAA-ZDUSSCGKSA-N 0 3 239.278 2.227 40 0 in-vitro BEABHN CN1CCC([C@H](O)c2ccccc2)CC1 ZINC000005599832 342766671 /nfs/dbraw/zinc/76/66/71/342766671.db2.gz QHVQCPPNGSPPHJ-CYBMUJFWSA-N 0 3 205.301 2.062 40 0 BEABHN Cc1cc(C)n(C(=O)CCN2CCCCC2)n1 ZINC000008569576 342800524 /nfs/dbraw/zinc/80/05/24/342800524.db2.gz PDZADWOLQPWBOL-UHFFFAOYSA-N 0 3 235.331 2.016 40 0 BEABHN Cc1cc([C@@H](N)c2ccccc2)cnc1N ZINC000072222051 259319924 /nfs/dbraw/zinc/31/99/24/259319924.db2.gz AJOPGFUJTVEEOR-LBPRGKRZSA-N 0 3 213.284 2.020 40 0 BEABHN Cc1nc(OCc2ccccc2)ccc1CN ZINC000072224460 259321846 /nfs/dbraw/zinc/32/18/46/259321846.db2.gz AKRZIEGJHOBJHW-UHFFFAOYSA-N 0 3 228.295 2.428 40 0 BEABHN CN(C)c1ccc([C@@H](N)c2ccccc2)cn1 ZINC000072225152 259322131 /nfs/dbraw/zinc/32/21/31/259322131.db2.gz FQNGSQVZLMMCEX-AWEZNQCLSA-N 0 3 227.311 2.196 40 0 BEABHN N[C@@H](c1ccccc1)c1ccc(=S)[nH]c1 ZINC000072225683 259322762 /nfs/dbraw/zinc/32/27/62/259322762.db2.gz RCTDFGJXQOWFDH-LBPRGKRZSA-N 0 3 216.309 2.418 40 0 BEABHN N[C@H](c1ccccc1)c1ccc(=S)[nH]c1 ZINC000072225684 259322796 /nfs/dbraw/zinc/32/27/96/259322796.db2.gz RCTDFGJXQOWFDH-GFCCVEGCSA-N 0 3 216.309 2.418 40 0 BEABHN Cc1c2ccccc2[nH]c1CN1CCC(O)CC1 ZINC000019565903 342951909 /nfs/dbraw/zinc/95/19/09/342951909.db2.gz DJHLFFUEIVHQLB-UHFFFAOYSA-N 0 3 244.338 2.433 40 0 BEABHN CCCC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000021300998 343009415 /nfs/dbraw/zinc/00/94/15/343009415.db2.gz ZNICOTLOPCODTO-LLVKDONJSA-N 0 3 242.363 2.386 40 0 BEABHN CC(=O)O[C@@]1(c2ccccc2)C[C@@H](C)CN(C)C1 ZINC000004474745 187247301 /nfs/dbraw/zinc/24/73/01/187247301.db2.gz QSTBERFREDOMJD-DOMZBBRYSA-N 0 3 247.338 2.417 40 0 BEABHN CC(C)N(Cc1cccc(Cl)c1)C(=O)CN ZINC000032090445 343290906 /nfs/dbraw/zinc/29/09/06/343290906.db2.gz GXOJGUAOHASDBQ-UHFFFAOYSA-N 0 3 240.734 2.036 40 0 BEABHN CCNCc1c(C)nn(CC2CC2)c1C ZINC000054717400 343750207 /nfs/dbraw/zinc/75/02/07/343750207.db2.gz DWUFLMVODDXTCW-UHFFFAOYSA-N 0 3 207.321 2.019 40 0 BEABHN Nc1cccc(C2=N[C@H]3C=CC=C[C@H]3N=C2)c1 ZINC000000169281 344587147 /nfs/dbraw/zinc/58/71/47/344587147.db2.gz NXWUUVBGDHHZDU-OLZOCXBDSA-N 0 3 223.279 2.006 40 0 BEABHN Nc1cccc(C2=N[C@@H]3C=CC=C[C@@H]3N=C2)c1 ZINC000000169288 344587174 /nfs/dbraw/zinc/58/71/74/344587174.db2.gz NXWUUVBGDHHZDU-QWHCGFSZSA-N 0 3 223.279 2.006 40 0 BEABHN Cc1cccc(C)c1NC(=O)[C@H](C)NC1CC1 ZINC000064875584 179042568 /nfs/dbraw/zinc/04/25/68/179042568.db2.gz KEJXOCOYNANZNH-NSHDSACASA-N 0 3 232.327 2.382 40 0 BEABHN C[n+]1ccc(/C=C/c2ccc([O-])cc2)cc1 ZINC000000242385 346401144 /nfs/dbraw/zinc/40/11/44/346401144.db2.gz DBOHWMPKJCJANT-UHFFFAOYSA-O 0 3 212.272 2.387 40 0 BEABHN Cc1c(-c2ccccc2C)nc(N)n1C ZINC000199560078 179238266 /nfs/dbraw/zinc/23/82/66/179238266.db2.gz WDMMCRYSQZNGAX-UHFFFAOYSA-N 0 3 201.273 2.286 40 0 BEABHN CC(C)Nc1ncc(CNC(C)(C)C)cn1 ZINC000062717597 259407587 /nfs/dbraw/zinc/40/75/87/259407587.db2.gz VWKCKSOTHJYFFW-UHFFFAOYSA-N 0 3 222.336 2.185 40 0 BEABHN COC(=O)[C@H](C(C)C)N1CCCCCC1 ZINC000022123398 350084538 /nfs/dbraw/zinc/08/45/38/350084538.db2.gz XDQPQKPDOHHYTL-NSHDSACASA-N 0 3 213.321 2.060 40 0 BEABHN Cc1ccccc1OC[C@H](O)CN1CCCCC1 ZINC000005023391 191120907 /nfs/dbraw/zinc/12/09/07/191120907.db2.gz BVEROKWZMYREBD-CQSZACIVSA-N 0 3 249.354 2.221 40 0 BEABHN CO[C@@H](CN)c1cccc(C(F)(F)F)c1 ZINC000003634180 352322152 /nfs/dbraw/zinc/32/21/52/352322152.db2.gz FTABFGUDULLKPD-VIFPVBQESA-N 0 3 219.206 2.352 40 0 BEABHN CN1CCC(O)(c2ccc3cc[nH]c3c2)CC1 ZINC000002526975 188275040 /nfs/dbraw/zinc/27/50/40/188275040.db2.gz ZXYXBPUYUUKOEB-UHFFFAOYSA-N 0 3 230.311 2.081 40 0 BEABHN CC(=O)O[C@H]1CCCN(Cc2ccccc2)C1 ZINC000004962055 188276203 /nfs/dbraw/zinc/27/62/03/188276203.db2.gz OTICEGQZKVSVIB-AWEZNQCLSA-N 0 3 233.311 2.214 40 0 BEABHN CC(C)Cc1nnc([C@H](N)Cc2ccccc2)[nH]1 ZINC000095534916 188320490 /nfs/dbraw/zinc/32/04/90/188320490.db2.gz RCIFGFJVPUZILB-GFCCVEGCSA-N 0 3 244.342 2.246 40 0 BEABHN CC(C)Cc1nnc([C@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000095534916 188320491 /nfs/dbraw/zinc/32/04/91/188320491.db2.gz RCIFGFJVPUZILB-GFCCVEGCSA-N 0 3 244.342 2.246 40 0 BEABHN C[C@@H]1c2ccccc2OCCN1CC1(C)COC1 ZINC000608561340 355859005 /nfs/dbraw/zinc/85/90/05/355859005.db2.gz GUNAHLHMKVMCND-GFCCVEGCSA-N 0 3 247.338 2.479 40 0 BEABHN NCc1cc2c(F)cccc2nc1Cl ZINC000685937420 538760261 /nfs/dbraw/zinc/76/02/61/538760261.db2.gz UAJNCTYHAIJLIB-UHFFFAOYSA-N 0 3 210.639 2.486 40 0 BEABHN CC(C)CN1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000067800941 357344584 /nfs/dbraw/zinc/34/45/84/357344584.db2.gz MKWVEGFRVLKKGA-LLVKDONJSA-N 0 3 242.363 2.241 40 0 BEABHN Cc1ccc(OCCN2CCCCC2)cn1 ZINC000190091887 357683481 /nfs/dbraw/zinc/68/34/81/357683481.db2.gz XMPWQXJPJJWVOG-UHFFFAOYSA-N 0 3 220.316 2.255 40 0 BEABHN CC(C)[C@H](N)c1nc(-c2cccs2)n[nH]1 ZINC000054700168 259521129 /nfs/dbraw/zinc/52/11/29/259521129.db2.gz GPUFLMSTQAEFKW-QMMMGPOBSA-N 0 3 222.317 2.189 40 0 BEABHN O=C1C[C@H]2CC[C@@H](C1)N2CCc1ccccc1 ZINC000039646465 361065104 /nfs/dbraw/zinc/06/51/04/361065104.db2.gz YLEOMBARMPNDLK-OKILXGFUSA-N 0 3 229.323 2.425 40 0 BEABHN c1cc([C@@H]2CCN(Cc3ccsc3)C2)n[nH]1 ZINC000205688194 368358559 /nfs/dbraw/zinc/35/85/59/368358559.db2.gz MPLYQCLZURYFKK-LLVKDONJSA-N 0 3 233.340 2.461 40 0 BEABHN CN(C)c1nc([C@H]2CCCCN2)cn2cccc12 ZINC000205686919 369996749 /nfs/dbraw/zinc/99/67/49/369996749.db2.gz ZRTXHWGHAKZJBU-LLVKDONJSA-N 0 3 244.342 2.215 40 0 BEABHN OCC1CCC2(CC1)CNCc1ccccc1O2 ZINC000019375591 183040871 /nfs/dbraw/zinc/04/08/71/183040871.db2.gz AUEYOVFDROKQFB-UHFFFAOYSA-N 0 3 247.338 2.090 40 0 BEABHN CCCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000021301003 169014283 /nfs/dbraw/zinc/01/42/83/169014283.db2.gz ZNICOTLOPCODTO-NSHDSACASA-N 0 3 242.363 2.386 40 0 BEABHN OC[C@H](c1ccccc1F)N1CCCCC1 ZINC000041242353 183145414 /nfs/dbraw/zinc/14/54/14/183145414.db2.gz PHQODCTZVMCCMY-CYBMUJFWSA-N 0 3 223.291 2.345 40 0 BEABHN c1cc(-c2noc([C@@H]3CCCN3)n2)cs1 ZINC000036825893 183333877 /nfs/dbraw/zinc/33/38/77/183333877.db2.gz KHVSZAPJFWMKMR-QMMMGPOBSA-N 0 3 221.285 2.223 40 0 BEABHN c1cc([C@@H]2CCCN(Cc3ccncc3)C2)n[nH]1 ZINC000072187762 183341683 /nfs/dbraw/zinc/34/16/83/183341683.db2.gz KGQVCDKEBFLIOC-CYBMUJFWSA-N 0 3 242.326 2.184 40 0 BEABHN CCCn1nccc1CNCCCOC(C)C ZINC000159989783 169626217 /nfs/dbraw/zinc/62/62/17/169626217.db2.gz VWGWMLCPARXHNB-UHFFFAOYSA-N 0 3 239.363 2.198 40 0 BEABHN CN(C)CCN(c1ccccn1)c1ccccn1 ZINC000001602377 383911516 /nfs/dbraw/zinc/91/15/16/383911516.db2.gz AEVXEHJXDBSFHO-UHFFFAOYSA-N 0 3 242.326 2.176 40 0 in-vitro BEABHN NC[C@H](c1ccc(F)c(F)c1)N1CCCC1 ZINC000022167261 383984668 /nfs/dbraw/zinc/98/46/68/383984668.db2.gz YCCYMMUPEGAVFC-GFCCVEGCSA-N 0 3 226.270 2.060 40 0 BEABHN CC[C@H](c1ccccc1)N(C(=O)[C@H](C)N)C1CC1 ZINC000079421272 384144247 /nfs/dbraw/zinc/14/42/47/384144247.db2.gz GUTOZEGTJSJQMH-SMDDNHRTSA-N 0 3 246.354 2.476 40 0 BEABHN CC[C@H](c1ccccc1)N(C(=O)CN)C1CC1 ZINC000079421178 384145505 /nfs/dbraw/zinc/14/55/05/384145505.db2.gz LQPYDHWFVPEZDN-CYBMUJFWSA-N 0 3 232.327 2.087 40 0 BEABHN CCO[C@@H](CN)c1cccc(Br)c1 ZINC000043022384 384171953 /nfs/dbraw/zinc/17/19/53/384171953.db2.gz AXMLUCLUVDRMIR-JTQLQIEISA-N 0 3 244.132 2.485 40 0 BEABHN c1csc([C@@H]2CCCN(Cc3cnc[nH]3)C2)n1 ZINC000092788692 384193642 /nfs/dbraw/zinc/19/36/42/384193642.db2.gz ILFCFRFSNVJHKM-SNVBAGLBSA-N 0 3 248.355 2.246 40 0 BEABHN Cn1cnnc1[C@@H]1CCCN1C1CCCCC1 ZINC000072356843 384209865 /nfs/dbraw/zinc/20/98/65/384209865.db2.gz UNLRHPGKUCFNLU-LBPRGKRZSA-N 0 3 234.347 2.285 40 0 BEABHN NCc1cncn1Cc1ccc(Cl)cc1 ZINC000075150301 384261723 /nfs/dbraw/zinc/26/17/23/384261723.db2.gz UXCCZALVHLESAL-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN Cc1ccc(C(=O)NC2CCN(C)CC2)c(C)c1 ZINC000047829169 384468392 /nfs/dbraw/zinc/46/83/92/384468392.db2.gz NXUJFZCBSCZILH-UHFFFAOYSA-N 0 3 246.354 2.127 40 0 BEABHN CN1CCC[C@@H](C(=O)Nc2cccc(F)c2)C1 ZINC000082335692 384669194 /nfs/dbraw/zinc/66/91/94/384669194.db2.gz FZOPBHRKSYXATC-SNVBAGLBSA-N 0 3 236.290 2.106 40 0 BEABHN NCc1csc(-c2cnn(CC3CCC3)c2)n1 ZINC000095093943 384907490 /nfs/dbraw/zinc/90/74/90/384907490.db2.gz SUFAPQJAHXZGRV-UHFFFAOYSA-N 0 3 248.355 2.265 40 0 BEABHN CCN1CCC[C@H]1c1cccnc1N(C)C ZINC000072212648 385079597 /nfs/dbraw/zinc/07/95/97/385079597.db2.gz PKMRIPPCDMBKPJ-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN CCN(C)c1ccc([C@H]2CCCN2C)cn1 ZINC000072212702 385080728 /nfs/dbraw/zinc/08/07/28/385080728.db2.gz DDVYMRYEYLAUOR-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN Cc1nc(N(C)C)ccc1[C@@H]1CCCN1C ZINC000072218725 385102922 /nfs/dbraw/zinc/10/29/22/385102922.db2.gz SJPGJTJUEQWKSO-LBPRGKRZSA-N 0 3 219.332 2.223 40 0 BEABHN COc1cccc(OC)c1[C@H]1CCCN1C ZINC000072221405 385106988 /nfs/dbraw/zinc/10/69/88/385106988.db2.gz USACXLUEJHRHBS-SNVBAGLBSA-N 0 3 221.300 2.471 40 0 BEABHN c1csc(-c2noc([C@@H]3CCCN3)n2)c1 ZINC000021798108 385705893 /nfs/dbraw/zinc/70/58/93/385705893.db2.gz KHEDIBFMQAAMSB-ZETCQYMHSA-N 0 3 221.285 2.223 40 0 BEABHN Cc1cn(C)c([C@H]2CCCN2C2CCOCC2)n1 ZINC000257217746 385752805 /nfs/dbraw/zinc/75/28/05/385752805.db2.gz DAKDCPADMDIFSH-CYBMUJFWSA-N 0 3 249.358 2.044 40 0 BEABHN COCCn1cccc1CN1CCCCC1 ZINC000225309387 386184790 /nfs/dbraw/zinc/18/47/90/386184790.db2.gz OQRCVZLTKMBCJS-UHFFFAOYSA-N 0 3 222.332 2.120 40 0 BEABHN CN[C@H](CO)c1cc(Cl)cc(Cl)c1 ZINC000038121389 386125348 /nfs/dbraw/zinc/12/53/48/386125348.db2.gz LOBORLFPAAYCBR-SECBINFHSA-N 0 3 220.099 2.246 40 0 BEABHN Fc1cccc(F)c1N1CCN[C@@H]2CCC[C@H]21 ZINC000218847693 386262354 /nfs/dbraw/zinc/26/23/54/386262354.db2.gz JQRHECGNOBAGTD-VXGBXAGGSA-N 0 3 238.281 2.296 40 0 BEABHN Nc1nccn1-c1cccc(Br)c1 ZINC000096029477 387014983 /nfs/dbraw/zinc/01/49/83/387014983.db2.gz UROBPZYRIWTYLX-UHFFFAOYSA-N 0 3 238.088 2.217 40 0 BEABHN CCCCCCNCc1cc(C)nn1C ZINC000084244642 387855540 /nfs/dbraw/zinc/85/55/40/387855540.db2.gz UZOYUYXDWPJSRI-UHFFFAOYSA-N 0 3 209.337 2.398 40 0 BEABHN CN[C@@H](CN)c1ccc(Cl)cc1Cl ZINC000050269854 387955439 /nfs/dbraw/zinc/95/54/39/387955439.db2.gz ZNSDEAVRHBLAGK-VIFPVBQESA-N 0 3 219.115 2.213 40 0 BEABHN FC(F)(F)c1cccc(C[C@H]2CNCCO2)c1 ZINC000035837693 388611652 /nfs/dbraw/zinc/61/16/52/388611652.db2.gz VKNXFHCIEDAJGJ-NSHDSACASA-N 0 3 245.244 2.236 40 0 BEABHN c1ccc2c(c1)nnn2CN1CCCCCC1 ZINC000000243970 388577201 /nfs/dbraw/zinc/57/72/01/388577201.db2.gz CYJFVRRBTAKEIV-UHFFFAOYSA-N 0 3 230.315 2.265 40 0 BEABHN C[C@@H](N)c1nc(-c2ccccc2Cl)n[nH]1 ZINC000082510282 388727195 /nfs/dbraw/zinc/72/71/95/388727195.db2.gz XECPOLZEYCMZPJ-ZCFIWIBFSA-N 0 3 222.679 2.145 40 0 BEABHN Cc1ccc([C@H](N)c2n[nH]c(CC(C)C)n2)cc1 ZINC000095534174 388777126 /nfs/dbraw/zinc/77/71/26/388777126.db2.gz QTPUWJYHYQYRII-ZDUSSCGKSA-N 0 3 244.342 2.360 40 0 BEABHN Cc1cc(N2CCNCC2)c2cccc(F)c2n1 ZINC000032500257 132295156 /nfs/dbraw/zinc/29/51/56/132295156.db2.gz GDPUUBORBRJEPM-UHFFFAOYSA-N 0 3 245.301 2.092 40 0 BEABHN Cc1cc(C)c(N2CCNCC2)c(C)c1 ZINC000011632566 132320017 /nfs/dbraw/zinc/32/00/17/132320017.db2.gz JGBQQUPVGSNEPI-UHFFFAOYSA-N 0 3 204.317 2.021 40 0 BEABHN FCCn1ccc(CNCCc2ccccc2)n1 ZINC000256049753 398040840 /nfs/dbraw/zinc/04/08/40/398040840.db2.gz BGZZMZXMWMDGGS-UHFFFAOYSA-N 0 3 247.317 2.185 40 0 BEABHN Brc1ccc2c(c1)OC[C@]21CCN1 ZINC000306145650 166099560 /nfs/dbraw/zinc/09/95/60/166099560.db2.gz LXBNDDHFSOLTJL-SNVBAGLBSA-N 0 3 240.100 2.030 40 0 BEABHN CC(C)N1CCc2cc3c(cc2C1)OCO3 ZINC000001704003 167027289 /nfs/dbraw/zinc/02/72/89/167027289.db2.gz ZROVRFKCUNXEBM-UHFFFAOYSA-N 0 3 219.284 2.182 40 0 BEABHN CCOC(=O)[C@@H]1CC[C@H](c2ccccc2)NC1 ZINC000082299878 170259186 /nfs/dbraw/zinc/25/91/86/170259186.db2.gz VRIDQIGLSYHFCH-CHWSQXEVSA-N 0 3 233.311 2.290 40 0 BEABHN CCn1c(CN)ccc1Cc1ccco1 ZINC000226021472 172144205 /nfs/dbraw/zinc/14/42/05/172144205.db2.gz STQJKBBDOBNLPW-UHFFFAOYSA-N 0 3 204.273 2.151 40 0 BEABHN CNCc1ccccc1OCC(F)F ZINC000037755464 173390257 /nfs/dbraw/zinc/39/02/57/173390257.db2.gz BJVXOTKZXPXADE-UHFFFAOYSA-N 0 3 201.216 2.050 40 0 BEABHN CNCc1ccccc1OCC(F)(F)F ZINC000034658474 173390842 /nfs/dbraw/zinc/39/08/42/173390842.db2.gz PWKDRZKKTFUCFE-UHFFFAOYSA-N 0 3 219.206 2.347 40 0 BEABHN COCCN1CCC[C@@H](Cc2nccs2)C1 ZINC000072357062 174305935 /nfs/dbraw/zinc/30/59/35/174305935.db2.gz HSDVWVSEQUZCAP-NSHDSACASA-N 0 3 240.372 2.044 40 0 BEABHN COCCNCc1ccc(OC(C)C)cc1 ZINC000032014678 174335386 /nfs/dbraw/zinc/33/53/86/174335386.db2.gz WDJOUPUSPRJXRV-UHFFFAOYSA-N 0 3 223.316 2.210 40 0 BEABHN COc1ccc(-c2ccc(CN)cn2)cc1 ZINC000083251473 175033356 /nfs/dbraw/zinc/03/33/56/175033356.db2.gz AXPYLLOUKKSDEZ-UHFFFAOYSA-N 0 3 214.268 2.216 40 0 BEABHN COc1ccc(-c2nnc([C@H]3CCCN3)o2)cc1 ZINC000032102024 175042127 /nfs/dbraw/zinc/04/21/27/175042127.db2.gz PMPCTQYFOSUHRN-LLVKDONJSA-N 0 3 245.282 2.170 40 0 BEABHN COc1cccc(CN2CC[C@@]3(CCCO3)C2)c1 ZINC000096051027 175260608 /nfs/dbraw/zinc/26/06/08/175260608.db2.gz URFXVJJRVFWPJS-HNNXBMFYSA-N 0 3 247.338 2.450 40 0 BEABHN COc1ccccc1[C@@H](CN)OC(C)C ZINC000043099594 175345691 /nfs/dbraw/zinc/34/56/91/175345691.db2.gz OTFBILKLUKSVON-GFCCVEGCSA-N 0 3 209.289 2.120 40 0 BEABHN C[C@@H](c1cccc(Cl)c1)N(C)CCO ZINC000062016046 176017259 /nfs/dbraw/zinc/01/72/59/176017259.db2.gz AKQGXOAWWQTUCZ-VIFPVBQESA-N 0 3 213.708 2.325 40 0 BEABHN C[C@@H]1[C@H]2C[C@H]([C@H](CN(C)C)C2=O)C1(C)C ZINC000004361031 176504253 /nfs/dbraw/zinc/50/42/53/176504253.db2.gz IORDCIHONMRMKU-CHWFTXMASA-N 0 3 209.333 2.045 40 0 BEABHN CC(C)Cn1cc([C@@H]2CCCCN2)cn1 ZINC000225775430 519515281 /nfs/dbraw/zinc/51/52/81/519515281.db2.gz KYEMTMCELROSOM-LBPRGKRZSA-N 0 3 207.321 2.354 40 0 BEABHN CCCc1ccc(CNC[C@H]2CCCO2)[nH]1 ZINC000226020544 521396821 /nfs/dbraw/zinc/39/68/21/521396821.db2.gz ZSAWJAGTMIRBLS-CYBMUJFWSA-N 0 3 222.332 2.236 40 0 BEABHN CCCc1ccc(CNC[C@@H]2CCCO2)[nH]1 ZINC000226020535 521398396 /nfs/dbraw/zinc/39/83/96/521398396.db2.gz ZSAWJAGTMIRBLS-ZDUSSCGKSA-N 0 3 222.332 2.236 40 0 BEABHN CCN1CCC[C@H](c2nc(C)cc(NC)n2)C1 ZINC000072361102 343980052 /nfs/dbraw/zinc/98/00/52/343980052.db2.gz MGQWTALZDBSPBV-NSHDSACASA-N 0 3 234.347 2.026 40 0 BEABHN Cc1cc(N(C)C)cc([C@H]2CCCN(C)C2)n1 ZINC000257300702 178095327 /nfs/dbraw/zinc/09/53/27/178095327.db2.gz RVJMLTOQBUEDTH-LBPRGKRZSA-N 0 3 233.359 2.265 40 0 BEABHN Cc1cc(O)cc(C)c1NC(=O)[C@H]1CCCCN1 ZINC000077293611 178199066 /nfs/dbraw/zinc/19/90/66/178199066.db2.gz PNGZGTQKSFXTPA-GFCCVEGCSA-N 0 3 248.326 2.090 40 0 in-vitro BEABHN CCOC(=O)C[C@H](c1ccccc1)N(C)C ZINC000070824038 259314133 /nfs/dbraw/zinc/31/41/33/259314133.db2.gz LJVHNFLIHXPAAY-GFCCVEGCSA-N 0 3 221.300 2.243 40 0 BEABHN O=C(c1ccccc1)N1CCN[C@@H]2CCCC[C@@H]21 ZINC000072210177 259316446 /nfs/dbraw/zinc/31/64/46/259316446.db2.gz YKGRKMSDSHKIMV-KGLIPLIRSA-N 0 3 244.338 2.043 40 0 BEABHN Cc1csc(Cl)c1NC1=NCCN1 ZINC000000002646 342669537 /nfs/dbraw/zinc/66/95/37/342669537.db2.gz CVWILQHZFWRYPB-UHFFFAOYSA-N 0 3 215.709 2.081 40 0 world BEABHN C[C@@H](CN(C)C)Oc1ccc2c(c1)C(=O)[C@H](C)C2 ZINC000001675079 342708330 /nfs/dbraw/zinc/70/83/30/342708330.db2.gz NWMZWVSNWLBQCA-MNOVXSKESA-N 0 3 247.338 2.390 40 0 BEABHN COc1cc(C)c([C@H]2CCCN2C)cn1 ZINC000072218002 259318452 /nfs/dbraw/zinc/31/84/52/259318452.db2.gz XYSUJOPFMVEKHG-LLVKDONJSA-N 0 3 206.289 2.165 40 0 BEABHN CCOc1ccc2ccccc2c1CNCCO ZINC000008325093 342797854 /nfs/dbraw/zinc/79/78/54/342797854.db2.gz LPEMRUZJVBAZKJ-UHFFFAOYSA-N 0 3 245.322 2.320 40 0 BEABHN CC[C@](C)(C(=O)OC)N1C[C@@H](C)C[C@H](C)C1 ZINC000035655767 342804548 /nfs/dbraw/zinc/80/45/48/342804548.db2.gz IMWNBBNBQVEZCR-GMXVVIOVSA-N 0 3 227.348 2.306 40 0 BEABHN COc1ccccc1NC(=O)[C@H]1CCCCCN1 ZINC000080993101 259323566 /nfs/dbraw/zinc/32/35/66/259323566.db2.gz XIAIINJVQDMPDU-GFCCVEGCSA-N 0 3 248.326 2.166 40 0 BEABHN CC(C)Cn1nc(CN)c2ccccc21 ZINC000070630838 259331507 /nfs/dbraw/zinc/33/15/07/259331507.db2.gz XQUQEZVQBUPGIX-UHFFFAOYSA-N 0 3 203.289 2.151 40 0 BEABHN Cc1c(CNCc2cccs2)cnn1C ZINC000020351187 342982674 /nfs/dbraw/zinc/98/26/74/342982674.db2.gz GZDXQBBGUHUBJJ-UHFFFAOYSA-N 0 3 221.329 2.080 40 0 BEABHN CC(=O)O[C@@]1(c2ccccc2)C[C@H](C)CN(C)C1 ZINC000000051466 187244379 /nfs/dbraw/zinc/24/43/79/187244379.db2.gz QSTBERFREDOMJD-WFASDCNBSA-N 0 3 247.338 2.417 40 0 BEABHN CC(=O)O[C@]1(c2ccccc2)C[C@H](C)CN(C)C1 ZINC000004474744 187246615 /nfs/dbraw/zinc/24/66/15/187246615.db2.gz QSTBERFREDOMJD-SWLSCSKDSA-N 0 3 247.338 2.417 40 0 BEABHN COC(=O)[C@@H](C)CNCc1ccccc1Cl ZINC000035133560 343286474 /nfs/dbraw/zinc/28/64/74/343286474.db2.gz CMAHLTYYUYEYLO-VIFPVBQESA-N 0 3 241.718 2.239 40 0 BEABHN C/C=C/[C@@H]1NCCc2cc(OC)c(OC)cc21 ZINC000022113447 187254367 /nfs/dbraw/zinc/25/43/67/187254367.db2.gz UOCYGISMICKYAI-ITKZLYELSA-N 0 3 233.311 2.467 40 0 BEABHN COC(=O)C[C@H](C)NCc1ccc(Cl)cc1 ZINC000035748671 343304016 /nfs/dbraw/zinc/30/40/16/343304016.db2.gz QKDWILGTHSGXOG-VIFPVBQESA-N 0 3 241.718 2.381 40 0 BEABHN CC(C)N(Cc1ccccc1Cl)C(=O)CN ZINC000032090442 187256140 /nfs/dbraw/zinc/25/61/40/187256140.db2.gz ILRBSILLJQXKAI-UHFFFAOYSA-N 0 3 240.734 2.036 40 0 BEABHN N[C@H](CCc1ccccc1)c1cnccn1 ZINC000037467152 343346364 /nfs/dbraw/zinc/34/63/64/343346364.db2.gz BLOQFLXXPMGPFN-GFCCVEGCSA-N 0 3 213.284 2.109 40 0 BEABHN C[C@@H](CNCc1ccco1)C(=O)OC(C)(C)C ZINC000047219026 343559206 /nfs/dbraw/zinc/55/92/06/343559206.db2.gz GWZNVTPAJOAVCD-JTQLQIEISA-N 0 3 239.315 2.347 40 0 BEABHN CCN1CCC(c2nc3ccc(C)cn3n2)CC1 ZINC000096260696 344371871 /nfs/dbraw/zinc/37/18/71/344371871.db2.gz BYMOXGNKBYNQBC-UHFFFAOYSA-N 0 3 244.342 2.237 40 0 BEABHN CC[C@H](NC)c1cc(OC)ccc1OC ZINC000020265025 347438554 /nfs/dbraw/zinc/43/85/54/347438554.db2.gz JUWXRKAQXLRMLH-NSHDSACASA-N 0 3 209.289 2.374 40 0 BEABHN Cc1cccc2cc3c(nc12)O[C@H](C)CNC3 ZINC000019236732 179228662 /nfs/dbraw/zinc/22/86/62/179228662.db2.gz HVZSZGYPTREYOE-SNVBAGLBSA-N 0 3 228.295 2.414 40 0 BEABHN Cc1ccccc1-c1nnc([C@H]2CCCN2)o1 ZINC000032015755 179239813 /nfs/dbraw/zinc/23/98/13/179239813.db2.gz ZQRLQGBRKAQQNS-LLVKDONJSA-N 0 3 229.283 2.470 40 0 BEABHN CCCC[C@H](CC)C(=O)N1CCCNCC1 ZINC000020481614 347518286 /nfs/dbraw/zinc/51/82/86/347518286.db2.gz VGDCTWFMINIRDW-LBPRGKRZSA-N 0 3 226.364 2.025 40 0 BEABHN O=C(CNC1CC1)Nc1cc(Cl)ccc1F ZINC000037386640 348411048 /nfs/dbraw/zinc/41/10/48/348411048.db2.gz QTAWARWOCTZINS-UHFFFAOYSA-N 0 3 242.681 2.170 40 0 BEABHN CCSc1ncc(CNC(C)(C)C)cn1 ZINC000062717280 259406514 /nfs/dbraw/zinc/40/65/14/259406514.db2.gz NHQXOXKLBITUFB-UHFFFAOYSA-N 0 3 225.361 2.477 40 0 BEABHN Cc1ccc([C@@H](CN)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000219674265 350136515 /nfs/dbraw/zinc/13/65/15/350136515.db2.gz JIDRSRYRCNYOIG-KCQAQPDRSA-N 0 3 248.370 2.104 40 0 BEABHN Cc1cccc(-c2nnc([C@@H]3CCCN3)o2)c1 ZINC000032015756 352740989 /nfs/dbraw/zinc/74/09/89/352740989.db2.gz UYNPQWYIFMRJHH-NSHDSACASA-N 0 3 229.283 2.470 40 0 BEABHN CC(C)NCc1cn(Cc2ccccc2)cn1 ZINC000232661677 353155000 /nfs/dbraw/zinc/15/50/00/353155000.db2.gz PFMWWDRTMPWQKU-UHFFFAOYSA-N 0 3 229.327 2.429 40 0 BEABHN Cc1n[nH]c(C)c1[C@H](N)c1ccccc1 ZINC000036624825 188286109 /nfs/dbraw/zinc/28/61/09/188286109.db2.gz HPERHSNHKQWJBY-GFCCVEGCSA-N 0 3 201.273 2.153 40 0 BEABHN Cc1nc(C2CC[NH+](C(C)C)CC2)cc(=O)[n-]1 ZINC000072356936 188307104 /nfs/dbraw/zinc/30/71/04/188307104.db2.gz VAZDZCZQUHNXNQ-UHFFFAOYSA-N 0 3 235.331 2.078 40 0 BEABHN CC(C)[C@@H](N)c1nc2cccnc2n1C1CC1 ZINC000088872454 188318056 /nfs/dbraw/zinc/31/80/56/188318056.db2.gz BOSFLTKAFYEEFU-LLVKDONJSA-N 0 3 230.315 2.422 40 0 BEABHN NC[C@H](F)c1cccc(Br)c1 ZINC000211948027 356320211 /nfs/dbraw/zinc/32/02/11/356320211.db2.gz CWAHHQSCBWJANH-QMMMGPOBSA-N 0 3 218.069 2.418 40 0 BEABHN COc1cccc2cc(CN)c(Cl)nc21 ZINC000258723234 538795149 /nfs/dbraw/zinc/79/51/49/538795149.db2.gz BEKDOSJZZWCRQJ-UHFFFAOYSA-N 0 3 222.675 2.356 40 0 BEABHN NC(=S)Nc1ccc(CN2CCCCC2)cc1 ZINC000020160461 181319916 /nfs/dbraw/zinc/31/99/16/181319916.db2.gz AWYBVNXEOXFKHD-UHFFFAOYSA-N 0 3 249.383 2.328 40 0 BEABHN Cn1cc(-c2ccc([C@H]3CCCCN3)cn2)cn1 ZINC000205677064 368356188 /nfs/dbraw/zinc/35/61/88/368356188.db2.gz RZUNFFQPLXSZQV-CYBMUJFWSA-N 0 3 242.326 2.297 40 0 BEABHN CN1CCC[C@@H](c2cccc(-c3cc[nH]n3)n2)C1 ZINC000205694987 368357924 /nfs/dbraw/zinc/35/79/24/368357924.db2.gz YWBSZFBKDGRRAW-LLVKDONJSA-N 0 3 242.326 2.281 40 0 BEABHN CCN(CC)C[C@@H]1COc2ccccc2O1 ZINC000004214222 368906692 /nfs/dbraw/zinc/90/66/92/368906692.db2.gz BGWGNDUTMDMIKZ-LLVKDONJSA-N 0 3 221.300 2.168 40 0 BEABHN O[C@H]1CC[C@H](NCc2ccccc2F)CC1 ZINC000247739916 183202313 /nfs/dbraw/zinc/20/23/13/183202313.db2.gz NHCOMEZLJSALQB-HAQNSBGRSA-N 0 3 223.291 2.219 40 0 BEABHN S=C(NCCN1CCCC1)Nc1ccccc1 ZINC000005582288 183311028 /nfs/dbraw/zinc/31/10/28/183311028.db2.gz CESFFQNRZCJBFX-UHFFFAOYSA-N 0 3 249.383 2.069 40 0 BEABHN CCCN1CCc2cc3c(cc2C1)OCO3 ZINC000001704007 169208537 /nfs/dbraw/zinc/20/85/37/169208537.db2.gz PVVKAHNXBXEBEV-UHFFFAOYSA-N 0 3 219.284 2.183 40 0 BEABHN CCCN1CCc2nc(NC(C)C)nc(C)c2C1 ZINC000096253915 169208654 /nfs/dbraw/zinc/20/86/54/169208654.db2.gz NUGRZFZMQTYHSU-UHFFFAOYSA-N 0 3 248.374 2.373 40 0 BEABHN c1cc([C@@H]2CCCCN2)n(C2CCC2)n1 ZINC000096509761 183361207 /nfs/dbraw/zinc/36/12/07/183361207.db2.gz OELCYGHWPKGZGG-NSHDSACASA-N 0 3 205.305 2.423 40 0 BEABHN c1cc([C@H]2CCCCN2)n(C2CCC2)n1 ZINC000096509762 183362175 /nfs/dbraw/zinc/36/21/75/183362175.db2.gz OELCYGHWPKGZGG-LLVKDONJSA-N 0 3 205.305 2.423 40 0 BEABHN CCC[C@@H](C(=O)OC)N1CCC[C@H](C)C1 ZINC000036128003 169346473 /nfs/dbraw/zinc/34/64/73/169346473.db2.gz KXYNBVINDFDWQW-QWRGUYRKSA-N 0 3 213.321 2.060 40 0 BEABHN CC[C@H](c1ccccc1)N(C(=O)CN)C(C)C ZINC000079421172 384145198 /nfs/dbraw/zinc/14/51/98/384145198.db2.gz NRGVNVWOAJDIMH-CYBMUJFWSA-N 0 3 234.343 2.333 40 0 BEABHN CNc1nccnc1[C@@H]1CCCN(CC2CC2)C1 ZINC000072361355 384212781 /nfs/dbraw/zinc/21/27/81/384212781.db2.gz UMNLONUFXOGMRG-GFCCVEGCSA-N 0 3 246.358 2.108 40 0 BEABHN Cc1ccnc([C@H]2CCCN2C2CCOCC2)n1 ZINC000072381931 384216690 /nfs/dbraw/zinc/21/66/90/384216690.db2.gz IUQYYZANMKKGEE-CYBMUJFWSA-N 0 3 247.342 2.101 40 0 BEABHN Cc1c[nH]nc1C1CN(C2CCCC2)C1 ZINC000072381174 384217368 /nfs/dbraw/zinc/21/73/68/384217368.db2.gz GLSRDNAICPGIQW-UHFFFAOYSA-N 0 3 205.305 2.060 40 0 BEABHN CC(C)n1c2ccncc2nc1[C@@H](C)N ZINC000084132682 384225330 /nfs/dbraw/zinc/22/53/30/384225330.db2.gz HJAMHJUOVAXGMO-MRVPVSSYSA-N 0 3 204.277 2.032 40 0 BEABHN CN1CCC(O)(c2ccc(F)c(Cl)c2)CC1 ZINC000079030374 384264522 /nfs/dbraw/zinc/26/45/22/384264522.db2.gz ITFIQSPSAFTJMN-UHFFFAOYSA-N 0 3 243.709 2.392 40 0 BEABHN CN(C(=O)CC1CCN(C)CC1)c1ccccc1 ZINC000074920984 384312047 /nfs/dbraw/zinc/31/20/47/384312047.db2.gz WVQDTRVDIGRAFN-UHFFFAOYSA-N 0 3 246.354 2.381 40 0 BEABHN FC(F)(F)Oc1ccc2c(c1)CCNC2 ZINC000012481643 384323297 /nfs/dbraw/zinc/32/32/97/384323297.db2.gz YUAWGGOYRXDHGZ-UHFFFAOYSA-N 0 3 217.190 2.231 40 0 BEABHN CC(C)[C@H]1CO[C@@]2(CCN(Cc3cnc[nH]3)C2)C1 ZINC000096072032 384432080 /nfs/dbraw/zinc/43/20/80/384432080.db2.gz RVPDKXPIDLLUSJ-OCCSQVGLSA-N 0 3 249.358 2.047 40 0 BEABHN Cn1cc(-c2cccc(Cl)c2)nc1N ZINC000199560237 384524180 /nfs/dbraw/zinc/52/41/80/384524180.db2.gz BSOJGGSPHWHVPV-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 BEABHN CCCCN(CCCC)Cc1cc(N)n(C)n1 ZINC000408716156 384701920 /nfs/dbraw/zinc/70/19/20/384701920.db2.gz JMLMEGYUNGYRAM-UHFFFAOYSA-N 0 3 238.379 2.405 40 0 BEABHN CCN(C)c1ncccc1[C@@H]1CCCN1C ZINC000072212761 385078578 /nfs/dbraw/zinc/07/85/78/385078578.db2.gz AXRJDQCCIKNWOH-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN CN(C)c1ncccc1[C@H]1CCCCN1C ZINC000072212670 385078605 /nfs/dbraw/zinc/07/86/05/385078605.db2.gz QZVOSAPZSKKLHT-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN CCCNCc1cnc(SCC)nc1 ZINC000062717298 385033793 /nfs/dbraw/zinc/03/37/93/385033793.db2.gz FMDVOJDLXNHTSN-UHFFFAOYSA-N 0 3 211.334 2.088 40 0 BEABHN CN1CCC[C@@H]1c1ccc(N2CCCC2)nc1 ZINC000072215907 385092503 /nfs/dbraw/zinc/09/25/03/385092503.db2.gz ZODYVBOJYKCRPQ-CYBMUJFWSA-N 0 3 231.343 2.449 40 0 BEABHN c1ccc2c(c1)CCC[C@@H](N1CCOCC1)C2 ZINC000031688597 385098224 /nfs/dbraw/zinc/09/82/24/385098224.db2.gz YXHVRKMBBILLSE-OAHLLOKOSA-N 0 3 231.339 2.266 40 0 BEABHN Clc1ccccc1-n1cc2c(n1)CCNC2 ZINC000096510407 385248786 /nfs/dbraw/zinc/24/87/86/385248786.db2.gz FRUYXTOZPPPIKH-UHFFFAOYSA-N 0 3 233.702 2.171 40 0 BEABHN CO[C@H](CN)c1ccccc1C(F)(F)F ZINC000062711438 385688885 /nfs/dbraw/zinc/68/88/85/385688885.db2.gz OQLNATQLVWUMTQ-SECBINFHSA-N 0 3 219.206 2.352 40 0 BEABHN Cc1c[nH]nc1[C@H]1CCCCN1C1CCOCC1 ZINC000257290009 385760936 /nfs/dbraw/zinc/76/09/36/385760936.db2.gz QBCOVGMWZUCPCX-CYBMUJFWSA-N 0 3 249.358 2.424 40 0 BEABHN Cc1ccnc([C@H]2CCCN(C(C)C)C2)n1 ZINC000257288415 385761013 /nfs/dbraw/zinc/76/10/13/385761013.db2.gz PUBYBIWMKZJSQV-LBPRGKRZSA-N 0 3 219.332 2.373 40 0 BEABHN CNc1nc([C@H]2CCCCN2)c2sccn12 ZINC000257290573 385762317 /nfs/dbraw/zinc/76/23/17/385762317.db2.gz QDLUJRWFGSJEDH-MRVPVSSYSA-N 0 3 236.344 2.252 40 0 BEABHN CCC[C@H](C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022538678 385919934 /nfs/dbraw/zinc/91/99/34/385919934.db2.gz NPBBRGNFLTWNPV-GRYCIOLGSA-N 0 3 227.348 2.306 40 0 BEABHN CC[C@@H](C)n1ccc(CNCCOC)c1 ZINC000223693186 386093371 /nfs/dbraw/zinc/09/33/71/386093371.db2.gz SRWPSQOWMWRNNO-LLVKDONJSA-N 0 3 210.321 2.195 40 0 BEABHN CCc1ccc(CNC[C@H]2CCCO2)n1CC ZINC000226019722 386233327 /nfs/dbraw/zinc/23/33/27/386233327.db2.gz GCXHNYCMTFBDNT-CQSZACIVSA-N 0 3 236.359 2.339 40 0 BEABHN Nc1nccn1-c1ccc(Br)cc1 ZINC000098213877 386581436 /nfs/dbraw/zinc/58/14/36/386581436.db2.gz DSBRUGGTVTUPFU-UHFFFAOYSA-N 0 3 238.088 2.217 40 0 BEABHN CO[C@H](CN)c1cccc(C(F)(F)F)c1 ZINC000003634181 386679087 /nfs/dbraw/zinc/67/90/87/386679087.db2.gz FTABFGUDULLKPD-SECBINFHSA-N 0 3 219.206 2.352 40 0 BEABHN CC(C)C(=O)N1C[C@H](N(C)C)Cc2ccccc21 ZINC000067209469 387096420 /nfs/dbraw/zinc/09/64/20/387096420.db2.gz CBXDPKOKEXEVSD-CYBMUJFWSA-N 0 3 246.354 2.162 40 0 BEABHN CCCCCNCc1ccn(CCF)n1 ZINC000256051290 387858778 /nfs/dbraw/zinc/85/87/78/387858778.db2.gz INVZKJNZMXEKHJ-UHFFFAOYSA-N 0 3 213.300 2.132 40 0 BEABHN CCCCNCc1ccn(CC(C)C)n1 ZINC000256051266 387859404 /nfs/dbraw/zinc/85/94/04/387859404.db2.gz ILOOAVSRQCUZBJ-UHFFFAOYSA-N 0 3 209.337 2.429 40 0 BEABHN Cc1cccc([C@H](CN)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000216110053 388353630 /nfs/dbraw/zinc/35/36/30/388353630.db2.gz CLNKIICQKRMIRN-YDHLFZDLSA-N 0 3 248.370 2.104 40 0 BEABHN CCn1c2ccncc2nc1[C@@H](N)C(C)C ZINC000084132490 256757955 /nfs/dbraw/zinc/75/79/55/256757955.db2.gz GNRYAGHBJKSRMY-NSHDSACASA-N 0 3 218.304 2.107 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCCC[C@H]1C ZINC000248210258 388675360 /nfs/dbraw/zinc/67/53/60/388675360.db2.gz CTPRENUGVAXXEO-ZYHUDNBSSA-N 0 3 213.321 2.203 40 0 BEABHN N[C@@H](c1ccc2c(n1)CCCC2)C1CC1 ZINC000242463599 388741552 /nfs/dbraw/zinc/74/15/52/388741552.db2.gz DFLZPJFDHSIODM-CYBMUJFWSA-N 0 3 202.301 2.370 40 0 BEABHN CC(C)[C@@H](N)c1nc2cnccc2n1C1CC1 ZINC000088866290 322814809 /nfs/dbraw/zinc/81/48/09/322814809.db2.gz DODRXJUACMFNOC-GFCCVEGCSA-N 0 3 230.315 2.422 40 0 BEABHN CC1(c2cc[nH]n2)CCN(c2ccncc2)CC1 ZINC000072381380 132397560 /nfs/dbraw/zinc/39/75/60/132397560.db2.gz ASRYSGPQKGQTRS-UHFFFAOYSA-N 0 3 242.326 2.363 40 0 BEABHN Cn1c(N)ncc1-c1ccccc1Cl ZINC000082169094 134943159 /nfs/dbraw/zinc/94/31/59/134943159.db2.gz RCGRDABTUBCDRH-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 BEABHN O=C(Nc1ccccc1)[C@H]1CCCCCN1 ZINC000080992914 135385007 /nfs/dbraw/zinc/38/50/07/135385007.db2.gz ZAVKTXQFZUTIQZ-GFCCVEGCSA-N 0 3 218.300 2.157 40 0 BEABHN COc1ccc(NC(=O)[C@H]2CCCCCN2)cc1 ZINC000080992901 135385175 /nfs/dbraw/zinc/38/51/75/135385175.db2.gz QCFNIMQVJGKILK-CYBMUJFWSA-N 0 3 248.326 2.166 40 0 BEABHN CCCCNCc1cc(C)nn1CCC ZINC000256049823 398040640 /nfs/dbraw/zinc/04/06/40/398040640.db2.gz BQDAPVOPIZSZLB-UHFFFAOYSA-N 0 3 209.337 2.491 40 0 BEABHN CC(C)OC[C@@H]1NCCc2sccc21 ZINC000096526590 167264135 /nfs/dbraw/zinc/26/41/35/167264135.db2.gz HNOFBYREPLZIIG-JTQLQIEISA-N 0 3 211.330 2.360 40 0 BEABHN CC(C)CNCc1cc(C(F)(F)F)nn1C ZINC000256049714 167008851 /nfs/dbraw/zinc/00/88/51/167008851.db2.gz BBXMXRGAFIHECE-UHFFFAOYSA-N 0 3 235.253 2.185 40 0 BEABHN CC(C)O[C@@H](CN)c1cc(F)ccc1F ZINC000062711794 167281586 /nfs/dbraw/zinc/28/15/86/167281586.db2.gz XVBJFFJOMWMDJE-NSHDSACASA-N 0 3 215.243 2.390 40 0 BEABHN Cn1cc(-c2ccc(Cl)cc2)nc1N ZINC000199560659 411208121 /nfs/dbraw/zinc/20/81/21/411208121.db2.gz IFCLSJWGIYDJMR-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 BEABHN CO[C@](C(=N)N)(c1ccccc1)C(F)(F)F ZINC000199556549 411208191 /nfs/dbraw/zinc/20/81/91/411208191.db2.gz WFNMKCBIWAWLBF-VIFPVBQESA-N 0 3 232.205 2.027 40 0 BEABHN CCN[C@@H](C)C(=O)c1ccc(C)c(C)c1 ZINC000041608568 170137906 /nfs/dbraw/zinc/13/79/06/170137906.db2.gz AOXOTNQJKCPNGK-NSHDSACASA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOCCCNCc1ccnn1CC(C)C ZINC000256052579 170381383 /nfs/dbraw/zinc/38/13/83/170381383.db2.gz NXGOFZWVDJFPRF-UHFFFAOYSA-N 0 3 239.363 2.055 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123497 171164154 /nfs/dbraw/zinc/16/41/54/171164154.db2.gz IMWNBBNBQVEZCR-WZRBSPASSA-N 0 3 227.348 2.306 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1CCCC[C@@H]1C ZINC000022123467 171164416 /nfs/dbraw/zinc/16/44/16/171164416.db2.gz CTPRENUGVAXXEO-JQWIXIFHSA-N 0 3 213.321 2.203 40 0 BEABHN CN1CCC[C@@H]1c1cccc(N2CCCC2)n1 ZINC000072386403 173036553 /nfs/dbraw/zinc/03/65/53/173036553.db2.gz ITBAWELFJHINFA-CYBMUJFWSA-N 0 3 231.343 2.449 40 0 BEABHN CN1CCC[C@@H]1c1cccc(-c2ccnn2C)n1 ZINC000257244342 173037147 /nfs/dbraw/zinc/03/71/47/173037147.db2.gz IKWMNDVBUZZONA-CYBMUJFWSA-N 0 3 242.326 2.249 40 0 BEABHN CN1CCC[C@H](Cc2ccc(Cl)nn2)C1 ZINC000072363349 173041036 /nfs/dbraw/zinc/04/10/36/173041036.db2.gz LPIPZUYOUQPPNJ-SECBINFHSA-N 0 3 225.723 2.014 40 0 BEABHN COCCCNCc1cnn(C2CCCC2)c1 ZINC000256051871 174248481 /nfs/dbraw/zinc/24/84/81/174248481.db2.gz KVAWEPBUJUPSGI-UHFFFAOYSA-N 0 3 237.347 2.124 40 0 BEABHN COCCCn1cccc1CN1CCCC1 ZINC000225309157 174266227 /nfs/dbraw/zinc/26/62/27/174266227.db2.gz HLOIGWNOFXAXCO-UHFFFAOYSA-N 0 3 222.332 2.120 40 0 BEABHN COc1ccc(C)cc1CNC[C@H]1CCCO1 ZINC000035161740 175075803 /nfs/dbraw/zinc/07/58/03/175075803.db2.gz IZIWMECMESLAIK-CYBMUJFWSA-N 0 3 235.327 2.272 40 0 BEABHN COc1ccc(OC)c(N2CCCC2=N)c1 ZINC000020443924 175166114 /nfs/dbraw/zinc/16/61/14/175166114.db2.gz ANHFSPOAEZFLHD-UHFFFAOYSA-N 0 3 220.272 2.281 40 0 BEABHN COc1ccc(OC)c([C@@H](CN)OC(C)C)c1 ZINC000062711761 175167182 /nfs/dbraw/zinc/16/71/82/175167182.db2.gz SJSCPCODLNQNHM-CYBMUJFWSA-N 0 3 239.315 2.129 40 0 BEABHN COc1ccccc1OC[C@H]1CCCN(C)C1 ZINC000072367684 175341720 /nfs/dbraw/zinc/34/17/20/175341720.db2.gz UOPIIEOERRIKDC-LBPRGKRZSA-N 0 3 235.327 2.416 40 0 BEABHN C[C@H]1C[C@H]2CN(Cc3ccncc3)CC[C@@H]2O1 ZINC000096070511 177386729 /nfs/dbraw/zinc/38/67/29/177386729.db2.gz PDXDTMUYPGKYHA-UBHSHLNASA-N 0 3 232.327 2.081 40 0 BEABHN CC(C)[C@H]1CO[C@]2(CCN(Cc3cnc[nH]3)C2)C1 ZINC000096072030 490360434 /nfs/dbraw/zinc/36/04/34/490360434.db2.gz RVPDKXPIDLLUSJ-TZMCWYRMSA-N 0 3 249.358 2.047 40 0 BEABHN Cc1cc(F)ccc1CN1CCC(O)CC1 ZINC000038539808 178085211 /nfs/dbraw/zinc/08/52/11/178085211.db2.gz IGVDFWNZQVGCEN-UHFFFAOYSA-N 0 3 223.291 2.091 40 0 BEABHN Cc1nn(C(C)C)cc1CNC[C@@H]1CCCO1 ZINC000256053514 187330923 /nfs/dbraw/zinc/33/09/23/187330923.db2.gz RSRNQNZHZRRDDW-ZDUSSCGKSA-N 0 3 237.347 2.041 40 0 BEABHN CN(C)[C@H](CO)c1cccc(C(F)(F)F)c1 ZINC000070453050 259313492 /nfs/dbraw/zinc/31/34/92/259313492.db2.gz GKYFBEWQEJXFCM-SNVBAGLBSA-N 0 3 233.233 2.300 40 0 BEABHN Cc1nc(CCN2CCCCC2)cs1 ZINC000001671696 342708019 /nfs/dbraw/zinc/70/80/19/342708019.db2.gz MPKGLXROMSHKQI-UHFFFAOYSA-N 0 3 210.346 2.480 40 0 BEABHN CCCCN(C)CCOC(=O)N(CC)CC ZINC000001677409 342708418 /nfs/dbraw/zinc/70/84/18/342708418.db2.gz NUCSQNQBXDPPJF-UHFFFAOYSA-N 0 3 230.352 2.197 40 0 BEABHN CNc1ncc([C@H](N)c2ccccc2)cc1C ZINC000072222027 259320226 /nfs/dbraw/zinc/32/02/26/259320226.db2.gz SODZQLXOGCIWCJ-CYBMUJFWSA-N 0 3 227.311 2.480 40 0 BEABHN Cc1cc(N)ncc1[C@@H](N)c1ccccc1 ZINC000072223090 259320747 /nfs/dbraw/zinc/32/07/47/259320747.db2.gz BASWNCGTZCHHDV-ZDUSSCGKSA-N 0 3 213.284 2.020 40 0 BEABHN NC1(c2cnccc2C(F)(F)F)CC1 ZINC000095094335 346899393 /nfs/dbraw/zinc/89/93/93/346899393.db2.gz HTYRTWXOXQBTNX-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN CC(C)(C)OC(=O)NC1CCN(C2CC2)CC1 ZINC000031829543 343225373 /nfs/dbraw/zinc/22/53/73/343225373.db2.gz QHPWESLNMUXZMX-UHFFFAOYSA-N 0 3 240.347 2.138 40 0 BEABHN COC(=O)C[C@@H](C)NCc1ccc(Cl)cc1 ZINC000035748672 343303928 /nfs/dbraw/zinc/30/39/28/343303928.db2.gz QKDWILGTHSGXOG-SECBINFHSA-N 0 3 241.718 2.381 40 0 BEABHN Clc1ccc([C@H]2CNCCN2)c(Cl)c1 ZINC000038531987 343376513 /nfs/dbraw/zinc/37/65/13/343376513.db2.gz JXVBZOZKDYDRMX-SNVBAGLBSA-N 0 3 231.126 2.227 40 0 BEABHN CC[C@@H](c1ccccc1)N(C(=O)CN)C(C)C ZINC000079421169 343400451 /nfs/dbraw/zinc/40/04/51/343400451.db2.gz NRGVNVWOAJDIMH-ZDUSSCGKSA-N 0 3 234.343 2.333 40 0 BEABHN Cc1cccc(-c2nc(C)cc(NN)n2)c1 ZINC000008731086 344243957 /nfs/dbraw/zinc/24/39/57/344243957.db2.gz FPBBYFXGJIYXOT-UHFFFAOYSA-N 0 3 214.272 2.046 40 0 BEABHN NCc1cnn([C@H]2C[C@H]2c2ccc(F)cc2)c1 ZINC000514264588 344908069 /nfs/dbraw/zinc/90/80/69/344908069.db2.gz KOZJAARUXDZAIJ-STQMWFEESA-N 0 3 231.274 2.210 40 0 BEABHN CCCNC(C)(C)C(=O)Nc1ccccc1 ZINC000148511058 537976688 /nfs/dbraw/zinc/97/66/88/537976688.db2.gz GGCXQDUESLFXOM-UHFFFAOYSA-N 0 3 220.316 2.403 40 0 BEABHN Cc1ccccc1NC(=O)CNCC(C)C ZINC000001671771 179299462 /nfs/dbraw/zinc/29/94/62/179299462.db2.gz CVFJBMDFMYGJME-UHFFFAOYSA-N 0 3 220.316 2.179 40 0 BEABHN Cc1ncc2cc(C)nc([C@@H]3CCCCN3)n21 ZINC000205694230 348576022 /nfs/dbraw/zinc/57/60/22/348576022.db2.gz ILIJKHPFQDMZOD-LBPRGKRZSA-N 0 3 230.315 2.161 40 0 BEABHN Cc1ccc(CN2CCC(O)CC2)c(C)c1 ZINC000038539780 348704552 /nfs/dbraw/zinc/70/45/52/348704552.db2.gz CITUSEDKZPXPJD-UHFFFAOYSA-N 0 3 219.328 2.260 40 0 BEABHN COC(=O)[C@H](C(C)C)N1C[C@H](C)C[C@H](C)C1 ZINC000022123344 350084152 /nfs/dbraw/zinc/08/41/52/350084152.db2.gz XGODMWPEWRNOJL-TUAOUCFPSA-N 0 3 227.348 2.162 40 0 BEABHN Cc1ccccc1[C@@H](CN)N1C[C@H](C)O[C@@H](C)C1 ZINC000219674188 350136054 /nfs/dbraw/zinc/13/60/54/350136054.db2.gz KUIMRTKOXCKTBR-KCQAQPDRSA-N 0 3 248.370 2.104 40 0 BEABHN CC(C)[C@@H]1CO[C@]2(CCN(Cc3cnc[nH]3)C2)C1 ZINC000096072031 191055198 /nfs/dbraw/zinc/05/51/98/191055198.db2.gz RVPDKXPIDLLUSJ-GXTWGEPZSA-N 0 3 249.358 2.047 40 0 BEABHN Cc1cc([O-])ccc1C1=[N+](C)C[C@@H](C)S1 ZINC000005190417 188277223 /nfs/dbraw/zinc/27/72/23/188277223.db2.gz WFSDNAKTGJFGMO-SECBINFHSA-O 0 3 222.333 2.225 40 0 BEABHN Cc1ccc2[nH]c(=O)c(CNC3CC3)cc2c1 ZINC000004861335 188332832 /nfs/dbraw/zinc/33/28/32/188332832.db2.gz GDEBCMYYFBZFGP-UHFFFAOYSA-N 0 3 228.295 2.089 40 0 BEABHN N[C@@H](CC(=O)N1CCCCC1)c1ccccc1 ZINC000019485588 356582202 /nfs/dbraw/zinc/58/22/02/356582202.db2.gz PUHIDTBBRRCERC-ZDUSSCGKSA-N 0 3 232.327 2.089 40 0 BEABHN NCc1cc2ccc(F)cc2nc1Cl ZINC000258012766 538775077 /nfs/dbraw/zinc/77/50/77/538775077.db2.gz HKUGAMTUYCZZQC-UHFFFAOYSA-N 0 3 210.639 2.486 40 0 BEABHN CCOC(=O)[C@@H]1CCN[C@@H]1c1ccccc1F ZINC000257197796 370682290 /nfs/dbraw/zinc/68/22/90/370682290.db2.gz JMCPIUDWVVPLKP-ZYHUDNBSSA-N 0 3 237.274 2.039 40 0 BEABHN NC1(c2ccc(C(F)(F)F)nc2)CC1 ZINC000095094337 181334009 /nfs/dbraw/zinc/33/40/09/181334009.db2.gz LDNFXTSHKMVBTK-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN CNc1nc([C@@H]2CCCCN2)cn2cccc12 ZINC000205686986 368357779 /nfs/dbraw/zinc/35/77/79/368357779.db2.gz LNLXNWJISTXQGE-JTQLQIEISA-N 0 3 230.315 2.191 40 0 BEABHN N[C@@H](c1ccccc1)[C@@H](O)c1ccc(O)cc1 ZINC000001668350 181564820 /nfs/dbraw/zinc/56/48/20/181564820.db2.gz YQLYRTPHCSXQLY-KBPBESRZSA-N 0 3 229.279 2.126 40 0 BEABHN O[C@]12CCCC[C@@H]1CN(Cc1ccccn1)CC2 ZINC000019401589 183252388 /nfs/dbraw/zinc/25/23/88/183252388.db2.gz RPRHYUWMVLXVKX-HIFRSBDPSA-N 0 3 246.354 2.209 40 0 BEABHN Cc1ccc([C@@H](CN)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000022166922 383984334 /nfs/dbraw/zinc/98/43/34/383984334.db2.gz JIDRSRYRCNYOIG-VNHYZAJKSA-N 0 3 248.370 2.104 40 0 BEABHN CN(C)C[C@H]1CCCc2ccccc2C1=O ZINC000005207928 384107111 /nfs/dbraw/zinc/10/71/11/384107111.db2.gz KXZUEKMRAUIUJL-GFCCVEGCSA-N 0 3 217.312 2.383 40 0 BEABHN Cc1cn[nH]c1[C@H]1CCCN1Cc1ccncc1 ZINC000072357068 384211748 /nfs/dbraw/zinc/21/17/48/384211748.db2.gz SRMWGQMRZATEQL-CYBMUJFWSA-N 0 3 242.326 2.450 40 0 BEABHN Cc1cc(C)nc([C@@H]2CCN(C(C)C)C2)n1 ZINC000072381405 384217548 /nfs/dbraw/zinc/21/75/48/384217548.db2.gz WKENVASXCFDYSR-GFCCVEGCSA-N 0 3 219.332 2.291 40 0 BEABHN CCn1c2ccncc2nc1[C@H](N)C(C)C ZINC000084132487 384225516 /nfs/dbraw/zinc/22/55/16/384225516.db2.gz GNRYAGHBJKSRMY-LLVKDONJSA-N 0 3 218.304 2.107 40 0 BEABHN FCCN1C[C@@H]2CNc3ccccc3[C@H]2C1 ZINC000096157359 384439684 /nfs/dbraw/zinc/43/96/84/384439684.db2.gz IDNOQJVOZHWQRF-JQWIXIFHSA-N 0 3 220.291 2.097 40 0 BEABHN CCCCNCc1nc2ccccc2[nH]1 ZINC000019894619 384554013 /nfs/dbraw/zinc/55/40/13/384554013.db2.gz GXGONWBURNYEHE-UHFFFAOYSA-N 0 3 203.289 2.453 40 0 BEABHN CC[C@@H]1CCCCN1Cc1cc(N)nn1CC ZINC000408716927 384704966 /nfs/dbraw/zinc/70/49/66/384704966.db2.gz SSQJNHYVMSQKFX-LLVKDONJSA-N 0 3 236.363 2.080 40 0 BEABHN Cc1ccc(C2(O)CCN(C)CC2)cc1C ZINC000053303574 384783752 /nfs/dbraw/zinc/78/37/52/384783752.db2.gz NUAVIMYDHHQWQZ-UHFFFAOYSA-N 0 3 219.328 2.217 40 0 BEABHN CCN1CCC[C@@H]1c1ccc(OC)nc1 ZINC000072211656 385071122 /nfs/dbraw/zinc/07/11/22/385071122.db2.gz RJRYROVQFOXEHQ-LLVKDONJSA-N 0 3 206.289 2.247 40 0 BEABHN CCN1CCC[C@@H]1c1cccnc1NC ZINC000072212527 385075512 /nfs/dbraw/zinc/07/55/12/385075512.db2.gz LNAQVJAURCUJIK-LLVKDONJSA-N 0 3 205.305 2.280 40 0 BEABHN CCN(C)c1ncccc1[C@H]1CCCN1C ZINC000072212762 385077963 /nfs/dbraw/zinc/07/79/63/385077963.db2.gz AXRJDQCCIKNWOH-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN CCCNc1ncc(CNC(C)(C)C)cn1 ZINC000062717671 385041732 /nfs/dbraw/zinc/04/17/32/385041732.db2.gz KVZYEYFNIQCWRA-UHFFFAOYSA-N 0 3 222.336 2.187 40 0 BEABHN C=Cc1ccc(N2CCN(C(C)C)CC2)nc1 ZINC000072225622 385125360 /nfs/dbraw/zinc/12/53/60/385125360.db2.gz KUAKHXFKFGBWQU-UHFFFAOYSA-N 0 3 231.343 2.255 40 0 BEABHN COc1ncc([C@H]2CCCN2C)cc1C ZINC000072217707 385089841 /nfs/dbraw/zinc/08/98/41/385089841.db2.gz NPDBNJLQYSNVAY-LLVKDONJSA-N 0 3 206.289 2.165 40 0 BEABHN N[C@@H]1C[C@@H](C(F)(F)F)Cc2occc21 ZINC000085399131 385163823 /nfs/dbraw/zinc/16/38/23/385163823.db2.gz WTRHZUQGCLVJNE-IYSWYEEDSA-N 0 3 205.179 2.404 40 0 BEABHN N[C@@H]1C[C@H](C(F)(F)F)Cc2occc21 ZINC000085399126 385165170 /nfs/dbraw/zinc/16/51/70/385165170.db2.gz WTRHZUQGCLVJNE-CAHLUQPWSA-N 0 3 205.179 2.404 40 0 BEABHN CC(C)Cn1c2ccncc2nc1[C@H](C)N ZINC000096510508 385248483 /nfs/dbraw/zinc/24/84/83/385248483.db2.gz NGWGCAAUZTVXOA-VIFPVBQESA-N 0 3 218.304 2.107 40 0 BEABHN Cc1cn(C)c([C@@H]2CCCN2C2CCOCC2)n1 ZINC000257217747 385753225 /nfs/dbraw/zinc/75/32/25/385753225.db2.gz DAKDCPADMDIFSH-ZDUSSCGKSA-N 0 3 249.358 2.044 40 0 BEABHN N[C@H]1CCNc2ccc(Br)cc21 ZINC000095742363 385882936 /nfs/dbraw/zinc/88/29/36/385882936.db2.gz ATLBJDKNFBCSSX-QMMMGPOBSA-N 0 3 227.105 2.265 40 0 BEABHN C[C@@]1(c2ccc(Cl)cc2)CC(CN)=NO1 ZINC000222551128 386053303 /nfs/dbraw/zinc/05/33/03/386053303.db2.gz RXHVOIDDRDXAMU-NSHDSACASA-N 0 3 224.691 2.290 40 0 BEABHN CCc1ccc(CNC[C@@H]2CCCO2)n1CC ZINC000226019714 386231834 /nfs/dbraw/zinc/23/18/34/386231834.db2.gz GCXHNYCMTFBDNT-AWEZNQCLSA-N 0 3 236.359 2.339 40 0 BEABHN c1coc(Cc2ccc(CNC3CC3)[nH]2)c1 ZINC000226021197 386233018 /nfs/dbraw/zinc/23/30/18/386233018.db2.gz JZNZZMDHNRIZJV-UHFFFAOYSA-N 0 3 216.284 2.451 40 0 BEABHN Cc1c[nH]nc1CN1CC(C)(C)C[C@H]1C ZINC000335264237 386295330 /nfs/dbraw/zinc/29/53/30/386295330.db2.gz YQPPSCKHOHNNEK-SNVBAGLBSA-N 0 3 207.321 2.339 40 0 BEABHN c1ccc2c(c1)C[C@H](CN1CCSCC1)N2 ZINC000087655850 386958342 /nfs/dbraw/zinc/95/83/42/386958342.db2.gz YMZYTNWAJQQRRN-GFCCVEGCSA-N 0 3 234.368 2.072 40 0 BEABHN Fc1ccc(CNC[C@H]2CCCO2)s1 ZINC000256050103 387859034 /nfs/dbraw/zinc/85/90/34/387859034.db2.gz CRLYXWSYPKGLFN-MRVPVSSYSA-N 0 3 215.293 2.156 40 0 BEABHN CCC[C@]12CCC(=O)N1[C@H]1CCCC[C@H]1N2 ZINC000251116473 388745261 /nfs/dbraw/zinc/74/52/61/388745261.db2.gz HFBNSQOMCGXKBX-NTZNESFSSA-N 0 3 222.332 2.020 40 0 BEABHN FC(F)(F)c1cc([C@H]2CCCCN2)[nH]n1 ZINC000019686246 388745384 /nfs/dbraw/zinc/74/53/84/388745384.db2.gz NIKHHHYYFBSTGU-ZCFIWIBFSA-N 0 3 219.210 2.243 40 0 BEABHN NC[C@@H](c1c(F)cccc1F)N1CCCCC1 ZINC000095098741 388759393 /nfs/dbraw/zinc/75/93/93/388759393.db2.gz WGHRSCWLDDGEMA-LBPRGKRZSA-N 0 3 240.297 2.451 40 0 BEABHN Cc1ccc([C@@H](N)c2n[nH]c(C(C)C)n2)cc1 ZINC000095534079 388777924 /nfs/dbraw/zinc/77/79/24/388777924.db2.gz KEVOJVWUNFWRQU-LLVKDONJSA-N 0 3 230.315 2.285 40 0 BEABHN NC[C@@H](c1cc(F)ccc1F)N1CCCCC1 ZINC000037233510 397990806 /nfs/dbraw/zinc/99/08/06/397990806.db2.gz JRJHALBZLWFAFK-ZDUSSCGKSA-N 0 3 240.297 2.451 40 0 BEABHN NCc1nc(-c2ccccc2)n2c1CCCC2 ZINC000084017895 398075837 /nfs/dbraw/zinc/07/58/37/398075837.db2.gz RQQFVYQBIMWRTL-UHFFFAOYSA-N 0 3 227.311 2.345 40 0 BEABHN CCc1cccc(C)c1NC(=O)CNC1CC1 ZINC000037386612 322902440 /nfs/dbraw/zinc/90/24/40/322902440.db2.gz VRAYEAKSQQPMRN-UHFFFAOYSA-N 0 3 232.327 2.248 40 0 BEABHN CC(C)OCCCNCc1ccnn1C(F)F ZINC000256049868 167222445 /nfs/dbraw/zinc/22/24/45/167222445.db2.gz BUMIEQHKDZFYRW-UHFFFAOYSA-N 0 3 247.289 2.183 40 0 BEABHN CC(C)O[C@H](CN)c1c(F)cccc1F ZINC000062711814 167282573 /nfs/dbraw/zinc/28/25/73/167282573.db2.gz DJHWTFSINYGMKK-SNVBAGLBSA-N 0 3 215.243 2.390 40 0 BEABHN CCNCc1ccccc1OCC(F)F ZINC000037755465 170129741 /nfs/dbraw/zinc/12/97/41/170129741.db2.gz QVSMUJQHUPIJEB-UHFFFAOYSA-N 0 3 215.243 2.440 40 0 BEABHN CCN[C@@H](C)C(=O)c1ccc(CC)cc1 ZINC000041608810 170137666 /nfs/dbraw/zinc/13/76/66/170137666.db2.gz FAXVCSOMTSWQNT-JTQLQIEISA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN CCOCCCNCc1ccnn1[C@@H](C)CC ZINC000256054958 170381136 /nfs/dbraw/zinc/38/11/36/170381136.db2.gz YMLGKAGLRWSHEF-LBPRGKRZSA-N 0 3 239.363 2.370 40 0 BEABHN CCOCCCNCc1ccccc1OC ZINC000006536907 170381931 /nfs/dbraw/zinc/38/19/31/170381931.db2.gz LHMNXXNIKGBETP-UHFFFAOYSA-N 0 3 223.316 2.211 40 0 BEABHN CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1 ZINC000015022048 171067306 /nfs/dbraw/zinc/06/73/06/171067306.db2.gz QTRLCDJCCBXKQC-CYBMUJFWSA-N 0 3 248.326 2.007 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1CCC(C)CC1 ZINC000022123482 171164379 /nfs/dbraw/zinc/16/43/79/171164379.db2.gz VXUVXYLGQNSDNZ-LBPRGKRZSA-N 0 3 213.321 2.060 40 0 BEABHN CN1CCC[C@H](c2cccc3nccn32)C1 ZINC000257326720 173049219 /nfs/dbraw/zinc/04/92/19/173049219.db2.gz WYHSVWHQSPTQPP-NSHDSACASA-N 0 3 215.300 2.144 40 0 BEABHN CNCC(=O)Nc1cccc(Cl)c1Cl ZINC000020246470 173334086 /nfs/dbraw/zinc/33/40/86/173334086.db2.gz ATZLLFBIRPCASZ-UHFFFAOYSA-N 0 3 233.098 2.151 40 0 BEABHN COc1ccc2[nH]c(CNC(C)(C)C)nc2c1 ZINC000022122100 175228878 /nfs/dbraw/zinc/22/88/78/175228878.db2.gz UIPRCQOVASKECH-UHFFFAOYSA-N 0 3 233.315 2.460 40 0 BEABHN Cn1cc(Cc2ccccc2Cl)nc1N ZINC000199550729 527236417 /nfs/dbraw/zinc/23/64/17/527236417.db2.gz SBPIYNBGUOLCDC-UHFFFAOYSA-N 0 3 221.691 2.247 40 0 BEABHN COc1ccc(NC(=O)[C@@H]2CCCCCN2)cc1 ZINC000080992900 536804715 /nfs/dbraw/zinc/80/47/15/536804715.db2.gz QCFNIMQVJGKILK-ZDUSSCGKSA-N 0 3 248.326 2.166 40 0 BEABHN CN(C)CC1CCCC[C@@]1(O)c1cccc(O)c1 ZINC001560407655 991468316 /nfs/dbraw/zinc/46/83/16/991468316.db2.gz ZBVZSOGEZOQBGZ-OAHLLOKOSA-N 0 3 248.346 2.290 40 0 BEABHN CN1CCC(C(=O)Nc2ccc(F)cc2)CC1 ZINC000074713343 398208121 /nfs/dbraw/zinc/20/81/21/398208121.db2.gz FFVXKXJVYNMPKL-UHFFFAOYSA-N 0 3 236.290 2.106 40 0 BEABHN CN1CCC(C(=O)Nc2cccc(F)c2)CC1 ZINC000074713420 398208132 /nfs/dbraw/zinc/20/81/32/398208132.db2.gz OXNXWPFRKKRBIC-UHFFFAOYSA-N 0 3 236.290 2.106 40 0 BEABHN OC[C@H](c1cccc(F)c1)N1CCCCC1 ZINC000070453020 259313450 /nfs/dbraw/zinc/31/34/50/259313450.db2.gz HBIZCOPXWWWKMB-CYBMUJFWSA-N 0 3 223.291 2.345 40 0 BEABHN CCOC(=O)C[C@H](NC)c1ccc(F)cc1 ZINC000072210278 259316671 /nfs/dbraw/zinc/31/66/71/259316671.db2.gz HOSWPHPJGUPZOJ-NSHDSACASA-N 0 3 225.263 2.039 40 0 BEABHN CC(C)C(=O)[C@@H](CCN(C)C)c1ccncc1 ZINC000001675590 342708166 /nfs/dbraw/zinc/70/81/66/342708166.db2.gz BSSNGXCXABKDEC-ZDUSSCGKSA-N 0 3 234.343 2.342 40 0 BEABHN CCO[C@H](CN)c1cccc(Br)c1 ZINC000043022386 342785909 /nfs/dbraw/zinc/78/59/09/342785909.db2.gz AXMLUCLUVDRMIR-SNVBAGLBSA-N 0 3 244.132 2.485 40 0 BEABHN COc1cc(C)c([C@@H](N)c2ccccc2)cn1 ZINC000072222988 259320947 /nfs/dbraw/zinc/32/09/47/259320947.db2.gz XMPBQHFJIOGBLF-AWEZNQCLSA-N 0 3 228.295 2.447 40 0 BEABHN C[C@H](NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2 ZINC000219444372 342870349 /nfs/dbraw/zinc/87/03/49/342870349.db2.gz BFOZYEAQPUMNIY-VIFPVBQESA-N 0 3 249.310 2.375 40 0 in-vitro BEABHN C[C@H]1NCCc2cc3c(cc21)OCCCO3 ZINC000017043816 342919801 /nfs/dbraw/zinc/91/98/01/342919801.db2.gz QUYZCGGLMLPAJR-SECBINFHSA-N 0 3 219.284 2.055 40 0 BEABHN NC1(c2cccnc2C(F)(F)F)CC1 ZINC000095094338 346899326 /nfs/dbraw/zinc/89/93/26/346899326.db2.gz WCCYTSXSTIPXRU-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN COC(=O)C[C@@H](C)NCc1ccccc1Cl ZINC000035748000 343303596 /nfs/dbraw/zinc/30/35/96/343303596.db2.gz XHOUUANGUVMOFH-SECBINFHSA-N 0 3 241.718 2.381 40 0 BEABHN C[C@H](c1cccc(Cl)c1)N(C)C(=O)[C@H](C)N ZINC000038101386 343316591 /nfs/dbraw/zinc/31/65/91/343316591.db2.gz WDXGFCJXRXEWOQ-DTWKUNHWSA-N 0 3 240.734 2.207 40 0 BEABHN Clc1ccc([C@@H]2CNCCN2)cc1Cl ZINC000038531981 343376392 /nfs/dbraw/zinc/37/63/92/343376392.db2.gz PUJZPGUYDJGSAC-JTQLQIEISA-N 0 3 231.126 2.227 40 0 BEABHN CCN[C@@H](C(=O)c1ccc2c(c1)OCO2)C(C)C ZINC000071564210 343710507 /nfs/dbraw/zinc/71/05/07/343710507.db2.gz HJTNZFICUBPNAQ-CYBMUJFWSA-N 0 3 249.310 2.232 40 0 in-vitro BEABHN NCc1cnn([C@H]2C[C@@H]2c2ccc(F)cc2)c1 ZINC000514264586 344907965 /nfs/dbraw/zinc/90/79/65/344907965.db2.gz KOZJAARUXDZAIJ-OLZOCXBDSA-N 0 3 231.274 2.210 40 0 BEABHN CN(C)CCC(=O)c1ccc(F)c(F)c1 ZINC000004645123 346605914 /nfs/dbraw/zinc/60/59/14/346605914.db2.gz FBSUBOFOVZBQRL-UHFFFAOYSA-N 0 3 213.227 2.099 40 0 BEABHN C[C@H](N)c1nc2cc(Cl)ccc2n1C ZINC000037440191 348584919 /nfs/dbraw/zinc/58/49/19/348584919.db2.gz SSSJJDCWEDVSTP-LURJTMIESA-N 0 3 209.680 2.246 40 0 BEABHN CN1CCC(Cc2nccnc2Cl)CC1 ZINC000205673597 348571347 /nfs/dbraw/zinc/57/13/47/348571347.db2.gz DCUWLWORYRZOFX-UHFFFAOYSA-N 0 3 225.723 2.014 40 0 BEABHN Cc1ccc(F)cc1CN1CCC[C@@H](O)C1 ZINC000038539883 348705327 /nfs/dbraw/zinc/70/53/27/348705327.db2.gz KGVBZRPUUVNUFK-CYBMUJFWSA-N 0 3 223.291 2.091 40 0 BEABHN CSc1ncc(CNCCC(C)C)cn1 ZINC000062717255 259406945 /nfs/dbraw/zinc/40/69/45/259406945.db2.gz CZAFLNRIZQIHES-UHFFFAOYSA-N 0 3 225.361 2.334 40 0 BEABHN COC(=O)[C@H](C(C)C)N1C[C@H](C)C[C@@H](C)C1 ZINC000022123351 350084357 /nfs/dbraw/zinc/08/43/57/350084357.db2.gz XGODMWPEWRNOJL-UTUOFQBUSA-N 0 3 227.348 2.162 40 0 BEABHN CCCC[C@@H](CC)CNC(=O)CNC1CC1 ZINC000040420335 323408798 /nfs/dbraw/zinc/40/87/98/323408798.db2.gz AEHONAGTEZYVND-LLVKDONJSA-N 0 3 226.364 2.071 40 0 BEABHN Cn1c(N)ncc1-c1cccc(Cl)c1 ZINC000000873774 350777825 /nfs/dbraw/zinc/77/78/25/350777825.db2.gz ZCDSSCVXZVNIOX-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 BEABHN CC(=O)[C@@](C)(CCN(C)C)c1ccccc1 ZINC000005883655 188102736 /nfs/dbraw/zinc/10/27/36/188102736.db2.gz MSAVGSNUZXCEJN-CQSZACIVSA-N 0 3 219.328 2.485 40 0 BEABHN CC(C)[C@H](N)c1nc2cccnc2n1C1CC1 ZINC000088872452 188144803 /nfs/dbraw/zinc/14/48/03/188144803.db2.gz BOSFLTKAFYEEFU-NSHDSACASA-N 0 3 230.315 2.422 40 0 BEABHN COc1cccc2nc(Cl)c(CN)cc21 ZINC000685936832 538759247 /nfs/dbraw/zinc/75/92/47/538759247.db2.gz ABEZUDPQAIYTAJ-UHFFFAOYSA-N 0 3 222.675 2.356 40 0 BEABHN CC(C)CN1CC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000067800919 357344705 /nfs/dbraw/zinc/34/47/05/357344705.db2.gz MKWVEGFRVLKKGA-NSHDSACASA-N 0 3 242.363 2.241 40 0 BEABHN Cc1ncc2cc(C)nc([C@H]3CCCCN3)n21 ZINC000205694248 368358055 /nfs/dbraw/zinc/35/80/55/368358055.db2.gz ILIJKHPFQDMZOD-GFCCVEGCSA-N 0 3 230.315 2.161 40 0 BEABHN Cc1c[nH]c([C@@H]2CCCN2CC2CC2)n1 ZINC000205687373 368358363 /nfs/dbraw/zinc/35/83/63/368358363.db2.gz KUQRCWCEMITSTN-NSHDSACASA-N 0 3 205.305 2.265 40 0 BEABHN Cc1c[nH]c([C@H]2CCCN2CC2CC2)n1 ZINC000205687391 368358410 /nfs/dbraw/zinc/35/84/10/368358410.db2.gz KUQRCWCEMITSTN-LLVKDONJSA-N 0 3 205.305 2.265 40 0 BEABHN OCCN(Cc1nccc2ccccc21)C1CC1 ZINC000079422047 183073006 /nfs/dbraw/zinc/07/30/06/183073006.db2.gz CIUWSGOUHARPMA-UHFFFAOYSA-N 0 3 242.322 2.192 40 0 BEABHN OC[C@@H](c1ccc(F)cc1)N1CCCCC1 ZINC000041242362 183114099 /nfs/dbraw/zinc/11/40/99/183114099.db2.gz SJIFHOMGFFVFOI-ZDUSSCGKSA-N 0 3 223.291 2.345 40 0 BEABHN CCCCc1ccc(NC(=O)CNC)cc1 ZINC000037247434 169020481 /nfs/dbraw/zinc/02/04/81/169020481.db2.gz DIMNXXNZEMNARV-UHFFFAOYSA-N 0 3 220.316 2.187 40 0 BEABHN c1ccc(-c2nnc([C@H]3CCCN3)o2)cc1 ZINC000032013049 183384472 /nfs/dbraw/zinc/38/44/72/183384472.db2.gz QLUMYXKABPBJQN-SNVBAGLBSA-N 0 3 215.256 2.161 40 0 BEABHN CCCOc1ccccc1CNCCOC ZINC000020924544 169326798 /nfs/dbraw/zinc/32/67/98/169326798.db2.gz IEPOJCNTBGDVMT-UHFFFAOYSA-N 0 3 223.316 2.211 40 0 BEABHN CSc1ccc(CN(CCO)C2CC2)cc1 ZINC000048065352 383820076 /nfs/dbraw/zinc/82/00/76/383820076.db2.gz CUTSIZPMPFCGJC-UHFFFAOYSA-N 0 3 237.368 2.365 40 0 BEABHN CCN(CCO)Cc1cccc(Cl)c1 ZINC000049754193 383824282 /nfs/dbraw/zinc/82/42/82/383824282.db2.gz ZTMRVKSGNKCGAA-UHFFFAOYSA-N 0 3 213.708 2.154 40 0 BEABHN CCCCOC(OCCCC)[C@H](C)N ZINC000001733694 383933576 /nfs/dbraw/zinc/93/35/76/383933576.db2.gz WQIXGBHYNSNMOL-JTQLQIEISA-N 0 3 203.326 2.293 40 0 BEABHN CN1CC=C(c2nc3ccccc3[nH]2)CC1 ZINC000073636028 384023347 /nfs/dbraw/zinc/02/33/47/384023347.db2.gz BKSOJXDLGZCJHP-UHFFFAOYSA-N 0 3 213.284 2.282 40 0 BEABHN NCc1cn(Cc2cccc(Cl)c2)cn1 ZINC000071524057 384231789 /nfs/dbraw/zinc/23/17/89/384231789.db2.gz KGKUELRIYFRRQD-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN CCC[C@H](C(=O)OC)N1CCC[C@H](C)C1 ZINC000036128005 384238316 /nfs/dbraw/zinc/23/83/16/384238316.db2.gz KXYNBVINDFDWQW-WDEREUQCSA-N 0 3 213.321 2.060 40 0 BEABHN Cn1cnnc1[C@H]1CCCN1C1CCCCC1 ZINC000072356844 384210446 /nfs/dbraw/zinc/21/04/46/384210446.db2.gz UNLRHPGKUCFNLU-GFCCVEGCSA-N 0 3 234.347 2.285 40 0 BEABHN CC(C)N1CCC[C@@H](c2ccnc(N(C)C)n2)C1 ZINC000072356990 384211095 /nfs/dbraw/zinc/21/10/95/384211095.db2.gz OFJFZBDPAIXHCN-GFCCVEGCSA-N 0 3 248.374 2.130 40 0 BEABHN Cc1nc(C2C[NH+](C3CCCCC3)C2)cc(=O)[n-]1 ZINC000072381189 384217565 /nfs/dbraw/zinc/21/75/65/384217565.db2.gz LVPUVLCTQYYBEZ-UHFFFAOYSA-N 0 3 247.342 2.223 40 0 BEABHN CCO[C@@H](CNC)c1c(F)cccc1F ZINC000062711593 384845476 /nfs/dbraw/zinc/84/54/76/384845476.db2.gz JBBIAFKKCXPUAK-JTQLQIEISA-N 0 3 215.243 2.262 40 0 BEABHN Cc1c(F)cccc1CN1CCC[C@@H](O)C1 ZINC000038539528 384866736 /nfs/dbraw/zinc/86/67/36/384866736.db2.gz AWVQVVMEUNBPQU-GFCCVEGCSA-N 0 3 223.291 2.091 40 0 BEABHN CC(C)n1cc(-c2nc(CN)cs2)cn1 ZINC000095093930 384905714 /nfs/dbraw/zinc/90/57/14/384905714.db2.gz DCUFWJKJKSDORR-UHFFFAOYSA-N 0 3 222.317 2.046 40 0 BEABHN Cc1cccc(NC(=O)[C@H]2CCCCCN2)c1 ZINC000083896442 384921743 /nfs/dbraw/zinc/92/17/43/384921743.db2.gz VNAAVDLEBQNDPT-CYBMUJFWSA-N 0 3 232.327 2.466 40 0 BEABHN CCOc1c(C)cccc1CNCCOC ZINC000095094838 384962713 /nfs/dbraw/zinc/96/27/13/384962713.db2.gz CITHRZSKYCSGLC-UHFFFAOYSA-N 0 3 223.316 2.130 40 0 BEABHN CN(C)c1ncccc1[C@@H]1CCCCN1C ZINC000072212671 385078383 /nfs/dbraw/zinc/07/83/83/385078383.db2.gz QZVOSAPZSKKLHT-LBPRGKRZSA-N 0 3 219.332 2.304 40 0 BEABHN CCSc1ncc(CN[C@@H](C)CC)cn1 ZINC000062717303 385034025 /nfs/dbraw/zinc/03/40/25/385034025.db2.gz GFNOPXYSDSSSFX-VIFPVBQESA-N 0 3 225.361 2.477 40 0 BEABHN CC(=O)N1CCC[C@H]1c1cc(N(C)C)cc(C)n1 ZINC000072187632 385043156 /nfs/dbraw/zinc/04/31/56/385043156.db2.gz HZHVRRKLXOZQHE-AWEZNQCLSA-N 0 3 247.342 2.139 40 0 BEABHN Cc1nc(N)ccc1[C@H](N)c1ccccc1 ZINC000072224132 385116575 /nfs/dbraw/zinc/11/65/75/385116575.db2.gz QMSJRVYJNRXZSU-CYBMUJFWSA-N 0 3 213.284 2.020 40 0 BEABHN CCN1CCC[C@H]1c1cnc(N)cc1C ZINC000072218492 385100894 /nfs/dbraw/zinc/10/08/94/385100894.db2.gz PDRQJDZEHQMEDT-NSHDSACASA-N 0 3 205.305 2.129 40 0 BEABHN CNc1ccc([C@H]2CCCN2C)c(C)n1 ZINC000072219086 385105476 /nfs/dbraw/zinc/10/54/76/385105476.db2.gz FNBBUAFVDRBJTA-LLVKDONJSA-N 0 3 205.305 2.198 40 0 BEABHN COc1ccc(SC2=NCCCN2)cc1 ZINC000226820287 385208438 /nfs/dbraw/zinc/20/84/38/385208438.db2.gz HNTBIJMRBJEBGE-UHFFFAOYSA-N 0 3 222.313 2.137 40 0 BEABHN CC(C)N1CCC[C@H](c2ccncn2)C1 ZINC000072348450 385228159 /nfs/dbraw/zinc/22/81/59/385228159.db2.gz GJQVBCIGTGUMFV-NSHDSACASA-N 0 3 205.305 2.064 40 0 BEABHN CN(Cc1cncn1C)C1(C)CCCC1 ZINC000336518973 385501042 /nfs/dbraw/zinc/50/10/42/385501042.db2.gz BSHQKKRWWKMHAY-UHFFFAOYSA-N 0 3 207.321 2.185 40 0 BEABHN C[C@@H](N)c1nc2cc(Cl)ccc2n1C ZINC000037440192 385654485 /nfs/dbraw/zinc/65/44/85/385654485.db2.gz SSSJJDCWEDVSTP-ZCFIWIBFSA-N 0 3 209.680 2.246 40 0 BEABHN Cc1c[nH]c([C@H]2CCCN2C2CCOCC2)n1 ZINC000257327895 385763573 /nfs/dbraw/zinc/76/35/73/385763573.db2.gz XDFDWTKNHIXPNS-GFCCVEGCSA-N 0 3 235.331 2.034 40 0 BEABHN CCC[C@H](C(=O)OC)N1CCCCCC1 ZINC000022538727 385920171 /nfs/dbraw/zinc/92/01/71/385920171.db2.gz YCCIMRALIAVERT-LLVKDONJSA-N 0 3 213.321 2.204 40 0 BEABHN Cc1c[nH]nc1CN1CC(C)(C)C[C@@H]1C ZINC000335264236 386148557 /nfs/dbraw/zinc/14/85/57/386148557.db2.gz YQPPSCKHOHNNEK-JTQLQIEISA-N 0 3 207.321 2.339 40 0 BEABHN CCCCCNCc1ccn(CC(F)F)n1 ZINC000256050271 387857877 /nfs/dbraw/zinc/85/78/77/387857877.db2.gz DKCVBWQRAKZOBU-UHFFFAOYSA-N 0 3 231.290 2.428 40 0 BEABHN CCCCNCc1cn(C)nc1C(F)(F)F ZINC000256050287 387858446 /nfs/dbraw/zinc/85/84/46/387858446.db2.gz DMSTZTSSMNEKBW-UHFFFAOYSA-N 0 3 235.253 2.329 40 0 BEABHN CCCn1ccc(CNCCC(C)C)n1 ZINC000256054534 387862533 /nfs/dbraw/zinc/86/25/33/387862533.db2.gz WSLUIZDCZIPCDK-UHFFFAOYSA-N 0 3 209.337 2.429 40 0 BEABHN CC(C)Cn1c(C(C)(C)C)ccc(CN)c1=O ZINC000062198914 388650284 /nfs/dbraw/zinc/65/02/84/388650284.db2.gz JTQIEHRRHRBQIW-UHFFFAOYSA-N 0 3 236.359 2.261 40 0 BEABHN CCCCCNCc1cnc(N2CCCC2)nc1 ZINC000062717802 388656103 /nfs/dbraw/zinc/65/61/03/388656103.db2.gz BFFQJCDUMQTRSL-UHFFFAOYSA-N 0 3 248.374 2.357 40 0 BEABHN FC(F)(F)c1cc([C@@H]2CCCCN2)[nH]n1 ZINC000019686244 388745060 /nfs/dbraw/zinc/74/50/60/388745060.db2.gz NIKHHHYYFBSTGU-LURJTMIESA-N 0 3 219.210 2.243 40 0 BEABHN CN(C)[C@H](CO)c1ccc(C(F)(F)F)cc1 ZINC000070453069 388729728 /nfs/dbraw/zinc/72/97/28/388729728.db2.gz NXQGKXXONBHCTQ-SNVBAGLBSA-N 0 3 233.233 2.300 40 0 BEABHN C[C@H]1CN(c2ncc(Cl)cc2Cl)CCN1 ZINC000052783336 132362315 /nfs/dbraw/zinc/36/23/15/132362315.db2.gz HQXVJMLVRKCXPJ-ZETCQYMHSA-N 0 3 246.141 2.187 40 0 BEABHN C[C@@H]1CN(c2ncc(Cl)cc2Cl)CCN1 ZINC000052783335 132362494 /nfs/dbraw/zinc/36/24/94/132362494.db2.gz HQXVJMLVRKCXPJ-SSDOTTSWSA-N 0 3 246.141 2.187 40 0 BEABHN c1cnc([C@H]2CCCN(c3ccncc3)C2)cn1 ZINC000072356921 132396342 /nfs/dbraw/zinc/39/63/42/132396342.db2.gz ZXMOHSUDQLQYHL-LBPRGKRZSA-N 0 3 240.310 2.256 40 0 BEABHN CCCCCNCc1cnc(NCC)nc1 ZINC000062717534 398056032 /nfs/dbraw/zinc/05/60/32/398056032.db2.gz SOINQKQZXAYTLC-UHFFFAOYSA-N 0 3 222.336 2.188 40 0 BEABHN CC(C)Oc1cccc(C2(O)CCN(C)CC2)c1 ZINC000079030443 167303650 /nfs/dbraw/zinc/30/36/50/167303650.db2.gz KMFPDXSLXVGKRW-UHFFFAOYSA-N 0 3 249.354 2.387 40 0 BEABHN CC(C)NCc1cnn(CC2CC(C)C2)c1 ZINC000096509097 168139316 /nfs/dbraw/zinc/13/93/16/168139316.db2.gz MFHLDFIKSGBMMN-UHFFFAOYSA-N 0 3 221.348 2.427 40 0 BEABHN CCN[C@H](C)C(=O)c1ccc(C)cc1C ZINC000041609506 170157084 /nfs/dbraw/zinc/15/70/84/170157084.db2.gz SJPGBKUKQFPPPH-LLVKDONJSA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOC(C)(OCC)[C@H](N)c1ccccc1 ZINC000005837382 170314929 /nfs/dbraw/zinc/31/49/29/170314929.db2.gz ZFKGUCWEEBUBET-GFCCVEGCSA-N 0 3 223.316 2.476 40 0 BEABHN CCOc1ccc([C@@H](CO)N2CCCC2)cc1 ZINC000041265935 170559159 /nfs/dbraw/zinc/55/91/59/170559159.db2.gz PMKVULKWGMDLAQ-CQSZACIVSA-N 0 3 235.327 2.215 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022123489 171163539 /nfs/dbraw/zinc/16/35/39/171163539.db2.gz IMWNBBNBQVEZCR-LOWVWBTDSA-N 0 3 227.348 2.306 40 0 BEABHN CC[C@@]1(C)NC(=N)Nc2nc3ccccc3n21 ZINC000008627323 171208385 /nfs/dbraw/zinc/20/83/85/171208385.db2.gz MYLMXQMQEPKGGQ-LBPRGKRZSA-N 0 3 229.287 2.069 40 0 BEABHN CCn1cc(CNCCCOC(C)C)c(C)n1 ZINC000256050545 172169954 /nfs/dbraw/zinc/16/99/54/172169954.db2.gz FKLWGHYVSCYGBR-UHFFFAOYSA-N 0 3 239.363 2.116 40 0 BEABHN CCn1cnnc1CN[C@H]1CCC[C@@H](C)[C@@H]1C ZINC000097237428 172236697 /nfs/dbraw/zinc/23/66/97/172236697.db2.gz QDSVUTKYFJQKOM-WOPDTQHZSA-N 0 3 236.363 2.212 40 0 BEABHN CN1CCC[C@@H](c2cccc(-n3ccnc3)n2)C1 ZINC000072355462 173022233 /nfs/dbraw/zinc/02/22/33/173022233.db2.gz SZDSNPRZUPTALK-GFCCVEGCSA-N 0 3 242.326 2.077 40 0 BEABHN CN1CCC[C@H](c2cccc(-n3ccnc3)n2)C1 ZINC000072355461 173048964 /nfs/dbraw/zinc/04/89/64/173048964.db2.gz SZDSNPRZUPTALK-LBPRGKRZSA-N 0 3 242.326 2.077 40 0 BEABHN CNCc1cc(-c2cccc(OC)c2)no1 ZINC000035655523 173385902 /nfs/dbraw/zinc/38/59/02/173385902.db2.gz PARFINZMBSJRMJ-UHFFFAOYSA-N 0 3 218.256 2.070 40 0 BEABHN COc1ccc([C@H](N)c2cccnc2)cc1 ZINC000008699684 175192825 /nfs/dbraw/zinc/19/28/25/175192825.db2.gz XUKDXAGGXGAMBG-ZDUSSCGKSA-N 0 3 214.268 2.138 40 0 BEABHN COc1ccc2[nH]c([C@H]3CCCCN3)nc2c1 ZINC000075629702 175202313 /nfs/dbraw/zinc/20/23/13/175202313.db2.gz IKDXGJAUCVXUIK-LLVKDONJSA-N 0 3 231.299 2.386 40 0 BEABHN COc1ccccc1OC[C@@H]1CCCN(C)C1 ZINC000072367685 175341675 /nfs/dbraw/zinc/34/16/75/175341675.db2.gz UOPIIEOERRIKDC-GFCCVEGCSA-N 0 3 235.327 2.416 40 0 BEABHN COc1ccccc1[C@@H](CO)N1CCCCC1 ZINC000041265833 175346496 /nfs/dbraw/zinc/34/64/96/175346496.db2.gz MNKBSRJRBAODSB-CYBMUJFWSA-N 0 3 235.327 2.215 40 0 BEABHN COc1ccccc1[C@@H]1CNCCN1CC1CC1 ZINC000257224376 175348120 /nfs/dbraw/zinc/34/81/20/175348120.db2.gz FBOOTGMUNYRVRI-AWEZNQCLSA-N 0 3 246.354 2.052 40 0 BEABHN C[C@H](c1ccc(F)cc1)N(CCO)C1CC1 ZINC000079421193 177034456 /nfs/dbraw/zinc/03/44/56/177034456.db2.gz VLJHWQVPIWVCTR-SNVBAGLBSA-N 0 3 223.291 2.343 40 0 BEABHN COc1ccc([C@H]2C3CCN2CC3)cc1 ZINC000002027830 322810995 /nfs/dbraw/zinc/81/09/95/322810995.db2.gz QLRLZEWDPOYUOZ-ZDUSSCGKSA-N 0 3 203.285 2.462 40 0 BEABHN CCCc1ccc(CNC[C@@H]2CCCO2)n1C ZINC000226020714 521396497 /nfs/dbraw/zinc/39/64/97/521396497.db2.gz GCNKCUZRQDQKKS-AWEZNQCLSA-N 0 3 236.359 2.246 40 0 BEABHN CCn1cc(Cc2cccc(C)c2)nc1N ZINC000199550183 523398614 /nfs/dbraw/zinc/39/86/14/523398614.db2.gz WRWNCDKIGFDDCA-UHFFFAOYSA-N 0 3 215.300 2.384 40 0 BEABHN Cn1cc(Cc2cccc(Cl)c2)nc1N ZINC000199550834 527236682 /nfs/dbraw/zinc/23/66/82/527236682.db2.gz WOWBAWBOIVKMSM-UHFFFAOYSA-N 0 3 221.691 2.247 40 0 BEABHN Cc1cc(CNCCc2ccccc2)n(C)n1 ZINC000089182296 178022378 /nfs/dbraw/zinc/02/23/78/178022378.db2.gz GZBPUWIQTAWHQH-UHFFFAOYSA-N 0 3 229.327 2.061 40 0 BEABHN Cc1cc(CN2CC[C@H]3[C@H]2CCN3C)oc1C ZINC000096184263 178003833 /nfs/dbraw/zinc/00/38/33/178003833.db2.gz UFIIQDCIMMNMSQ-UONOGXRCSA-N 0 3 234.343 2.175 40 0 BEABHN Cc1cc(F)ccc1CN1CCC[C@@H](O)C1 ZINC000038539802 178086004 /nfs/dbraw/zinc/08/60/04/178086004.db2.gz DOPXEIPYVQYVPR-CYBMUJFWSA-N 0 3 223.291 2.091 40 0 BEABHN CN1CCC(C(=O)Nc2ccccc2F)CC1 ZINC000074713342 398208135 /nfs/dbraw/zinc/20/81/35/398208135.db2.gz MPKWQCTYBXVYHB-UHFFFAOYSA-N 0 3 236.290 2.106 40 0 BEABHN Cc1cc2c(cc1Br)CNCC2 ZINC000039110947 178284661 /nfs/dbraw/zinc/28/46/61/178284661.db2.gz GLMATKSWEICTPR-UHFFFAOYSA-N 0 3 226.117 2.403 40 0 BEABHN Cc1c(-c2ccc(C)cc2)nc(N)n1C ZINC000199560762 178335684 /nfs/dbraw/zinc/33/56/84/178335684.db2.gz PNVYFOMEARPTNL-UHFFFAOYSA-N 0 3 201.273 2.286 40 0 BEABHN Cn1c2ccccc2[n+](C)c1-c1ccccc1[O-] ZINC000000225660 342680690 /nfs/dbraw/zinc/68/06/90/342680690.db2.gz WMJIOHLLKMHFGC-UHFFFAOYSA-O 0 3 239.298 2.375 40 0 BEABHN CCOC(=O)C[C@H](NC1CC1)c1ccccc1 ZINC000072210266 259316381 /nfs/dbraw/zinc/31/63/81/259316381.db2.gz JHJGVLZLXIUSNK-ZDUSSCGKSA-N 0 3 233.311 2.433 40 0 BEABHN CCCC(=O)[C@H](CCN(C)C)c1ccccn1 ZINC000002045654 342715283 /nfs/dbraw/zinc/71/52/83/342715283.db2.gz SOSGINVUTGVQHI-GFCCVEGCSA-N 0 3 234.343 2.486 40 0 BEABHN Cc1cc(N)ncc1[C@H]1CCCCN1C ZINC000072218515 259318481 /nfs/dbraw/zinc/31/84/81/259318481.db2.gz LIDDDKNOHGGGSW-LLVKDONJSA-N 0 3 205.305 2.129 40 0 BEABHN COC(CN[C@@H](C)c1c[nH]c2ccccc21)OC ZINC000003847518 342738224 /nfs/dbraw/zinc/73/82/24/342738224.db2.gz YCVXYHZKRMVTII-JTQLQIEISA-N 0 3 248.326 2.437 40 0 BEABHN Cc1cc(N)ncc1[C@H](N)c1ccccc1 ZINC000072223089 259320765 /nfs/dbraw/zinc/32/07/65/259320765.db2.gz BASWNCGTZCHHDV-CYBMUJFWSA-N 0 3 213.284 2.020 40 0 BEABHN Fc1ccc(-c2nnc([C@H]3CCC[NH2+]3)[n-]2)cc1 ZINC000012114028 342846773 /nfs/dbraw/zinc/84/67/73/342846773.db2.gz WDPPEBUDKVVXTC-SNVBAGLBSA-N 0 3 232.262 2.035 40 0 BEABHN Fc1ccc(-c2n[n-]c([C@H]3CCC[NH2+]3)n2)cc1 ZINC000012114028 342846775 /nfs/dbraw/zinc/84/67/75/342846775.db2.gz WDPPEBUDKVVXTC-SNVBAGLBSA-N 0 3 232.262 2.035 40 0 BEABHN Cc1ccc(Cn2cccc2CN)cc1 ZINC000021782417 343020842 /nfs/dbraw/zinc/02/08/42/343020842.db2.gz OKFBBARXYIYEOW-UHFFFAOYSA-N 0 3 200.285 2.304 40 0 BEABHN COC(=O)[C@@H](C(C)C)N1CCCC[C@@H]1C ZINC000022123322 343040342 /nfs/dbraw/zinc/04/03/42/343040342.db2.gz LGVTXLWASYUXKR-WDEREUQCSA-N 0 3 213.321 2.058 40 0 BEABHN Cc1c(F)cccc1CN1CCC(O)CC1 ZINC000038539534 343100493 /nfs/dbraw/zinc/10/04/93/343100493.db2.gz RSRVWSQFXILJSU-UHFFFAOYSA-N 0 3 223.291 2.091 40 0 BEABHN COC(=O)[C@@H](C)CNCc1ccc(Cl)cc1 ZINC000035133484 343286220 /nfs/dbraw/zinc/28/62/20/343286220.db2.gz ZDQVLZVASBBIBI-VIFPVBQESA-N 0 3 241.718 2.239 40 0 BEABHN COC(=O)C[C@H](C)NCc1ccccc1Cl ZINC000035747998 343303539 /nfs/dbraw/zinc/30/35/39/343303539.db2.gz XHOUUANGUVMOFH-VIFPVBQESA-N 0 3 241.718 2.381 40 0 BEABHN COC(=O)C[C@@H](C)NCc1ccc(C)cc1 ZINC000035748469 343303790 /nfs/dbraw/zinc/30/37/90/343303790.db2.gz MWYNARUHGOETBJ-LLVKDONJSA-N 0 3 221.300 2.036 40 0 BEABHN Clc1ccc([C@H]2CNCCN2)cc1Cl ZINC000038531983 343376414 /nfs/dbraw/zinc/37/64/14/343376414.db2.gz PUJZPGUYDJGSAC-SNVBAGLBSA-N 0 3 231.126 2.227 40 0 BEABHN CC[C@@H](c1ccccc1)N(C(=O)[C@H](C)N)C1CC1 ZINC000079421266 343400795 /nfs/dbraw/zinc/40/07/95/343400795.db2.gz GUTOZEGTJSJQMH-FZMZJTMJSA-N 0 3 246.354 2.476 40 0 BEABHN OCc1ccc([C@H]2NCCc3ccccc32)cc1 ZINC000083693662 343657821 /nfs/dbraw/zinc/65/78/21/343657821.db2.gz OZHONUGJWHPOHV-MRXNPFEDSA-N 0 3 239.318 2.414 40 0 BEABHN CC[C@@H](c1ccccc1)N(C(=O)CN)C1CC1 ZINC000079421176 344111677 /nfs/dbraw/zinc/11/16/77/344111677.db2.gz LQPYDHWFVPEZDN-ZDUSSCGKSA-N 0 3 232.327 2.087 40 0 BEABHN CC(C)(C)n1cc(CN)c(C(F)(F)F)n1 ZINC000057354243 259374351 /nfs/dbraw/zinc/37/43/51/259374351.db2.gz GGBQCNIZVTVOFX-UHFFFAOYSA-N 0 3 221.226 2.116 40 0 BEABHN CCCn1c2ccccc2nc1[C@@H](C)N ZINC000019734258 347268536 /nfs/dbraw/zinc/26/85/36/347268536.db2.gz NFKKKXLICUUHHD-SECBINFHSA-N 0 3 203.289 2.466 40 0 BEABHN c1cc([C@H]2CCCN2C2CCCC2)n[nH]1 ZINC000205701322 348577770 /nfs/dbraw/zinc/57/77/70/348577770.db2.gz WFLZJWBFVGUTPQ-GFCCVEGCSA-N 0 3 205.305 2.489 40 0 BEABHN CCOc1ccccc1[C@H](CN)N(CC)CC ZINC000038827632 350324229 /nfs/dbraw/zinc/32/42/29/350324229.db2.gz HDEUOENKCSHZMT-ZDUSSCGKSA-N 0 3 236.359 2.427 40 0 BEABHN Cc1nn(C)c(F)c1CNCCc1ccccc1 ZINC000256051918 180351916 /nfs/dbraw/zinc/35/19/16/180351916.db2.gz LBNWNNXSLZEKQP-UHFFFAOYSA-N 0 3 247.317 2.200 40 0 BEABHN O=C1C[C@H]2CC[C@@H](C1)N2Cc1cccs1 ZINC000054603210 350752163 /nfs/dbraw/zinc/75/21/63/350752163.db2.gz PCADUFLDCLIHFR-AOOOYVTPSA-N 0 3 221.325 2.444 40 0 BEABHN Cc1nccc(C2CN(C3CCCC3)C2)n1 ZINC000257287297 188193601 /nfs/dbraw/zinc/19/36/01/188193601.db2.gz PPJAWZKIDMETQY-UHFFFAOYSA-N 0 3 217.316 2.127 40 0 BEABHN c1ccc(CNCCO[C@H]2CCCCO2)cc1 ZINC000077272577 353353137 /nfs/dbraw/zinc/35/31/37/353353137.db2.gz YUUJCVDCOIEXHN-AWEZNQCLSA-N 0 3 235.327 2.319 40 0 in-vitro BEABHN N[C@@H](CC(=O)N1CCCCCC1)c1ccccc1 ZINC000019506886 356730834 /nfs/dbraw/zinc/73/08/34/356730834.db2.gz WPRJDNWVJHFNKE-AWEZNQCLSA-N 0 3 246.354 2.479 40 0 BEABHN NC1(c2cc(C(F)(F)F)ccn2)CC1 ZINC000091691821 181334159 /nfs/dbraw/zinc/33/41/59/181334159.db2.gz ROWUMZFJRTUADK-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN NC1(c2cccc(C(F)(F)F)n2)CC1 ZINC000091691819 181334684 /nfs/dbraw/zinc/33/46/84/181334684.db2.gz QAFABCRJBVXFFJ-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN CC(=O)O[C@H]1CN2CC[C@@H]1[C@@H](c1ccccc1)C2 ZINC000006720777 368122729 /nfs/dbraw/zinc/12/27/29/368122729.db2.gz HZJHUAKXMXQRMD-KFWWJZLASA-N 0 3 245.322 2.037 40 0 BEABHN Cc1c[nH]c([C@H]2CCN(Cc3cccnc3)C2)n1 ZINC000205688655 368358120 /nfs/dbraw/zinc/35/81/20/368358120.db2.gz FJJJJDCTLXNOIO-ZDUSSCGKSA-N 0 3 242.326 2.103 40 0 BEABHN O=Cc1ccc(OCCCN2CCCC2)cc1 ZINC000008731477 182868728 /nfs/dbraw/zinc/86/87/28/182868728.db2.gz JCSYPJCZYHQVKN-UHFFFAOYSA-N 0 3 233.311 2.364 40 0 BEABHN OCCN(Cc1cccc(Cl)c1)C1CC1 ZINC000048065322 183069790 /nfs/dbraw/zinc/06/97/90/183069790.db2.gz UYVBNTBLNBUAFX-UHFFFAOYSA-N 0 3 225.719 2.297 40 0 BEABHN OCCNC1c2ccccc2-c2ccccc21 ZINC000001754732 183076307 /nfs/dbraw/zinc/07/63/07/183076307.db2.gz HYLVMNWMJQOJTA-UHFFFAOYSA-N 0 3 225.291 2.338 40 0 BEABHN OC[C@H](c1ccc(Cl)cc1)N1CCCC1 ZINC000041246424 183145104 /nfs/dbraw/zinc/14/51/04/183145104.db2.gz UMWGTFDOBBGBTJ-GFCCVEGCSA-N 0 3 225.719 2.469 40 0 BEABHN OC[C@H](c1ccccc1Cl)N1CCCC1 ZINC000041246390 183145563 /nfs/dbraw/zinc/14/55/63/183145563.db2.gz GVSPIIQXKGZSAX-GFCCVEGCSA-N 0 3 225.719 2.469 40 0 BEABHN c1cc(-c2nnc([C@@H]3CCCN3)o2)cs1 ZINC000039956194 183332027 /nfs/dbraw/zinc/33/20/27/183332027.db2.gz IOVJLPYQJBAEOE-QMMMGPOBSA-N 0 3 221.285 2.223 40 0 BEABHN CCC[C@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022538685 169468854 /nfs/dbraw/zinc/46/88/54/169468854.db2.gz NPBBRGNFLTWNPV-IJLUTSLNSA-N 0 3 227.348 2.306 40 0 BEABHN Cc1ccc(C(=O)CCN(C)C)c(C)c1 ZINC000001591168 383909546 /nfs/dbraw/zinc/90/95/46/383909546.db2.gz JQXIFTSJWSBJSP-UHFFFAOYSA-N 0 3 205.301 2.438 40 0 BEABHN NCc1ccc(-c2ccc(F)cc2)nc1 ZINC000089263246 383957693 /nfs/dbraw/zinc/95/76/93/383957693.db2.gz JISNHEADXUWWRB-UHFFFAOYSA-N 0 3 202.232 2.346 40 0 BEABHN Cc1ccsc1CN(CCO)C1CC1 ZINC000079436117 384146884 /nfs/dbraw/zinc/14/68/84/384146884.db2.gz ONTSKFJEGGFFNF-UHFFFAOYSA-N 0 3 211.330 2.013 40 0 BEABHN CN(C)CC[C@@H](O)c1ccc(Cl)cc1 ZINC000006437083 384152727 /nfs/dbraw/zinc/15/27/27/384152727.db2.gz GXYMVYGPHADUNW-LLVKDONJSA-N 0 3 213.708 2.325 40 0 BEABHN Cc1nc(N)cc([C@@H]2CCN2C2CCCCC2)n1 ZINC000072387469 384220452 /nfs/dbraw/zinc/22/04/52/384220452.db2.gz FCRFAHAOBQUKQG-ZDUSSCGKSA-N 0 3 246.358 2.447 40 0 BEABHN CO[C@@](CN)(c1ccccc1)C(F)(F)F ZINC000044236400 384436362 /nfs/dbraw/zinc/43/63/62/384436362.db2.gz OMZTYGQMHOTWRA-VIFPVBQESA-N 0 3 219.206 2.049 40 0 BEABHN Cn1cc(-c2ccccc2Cl)nc1N ZINC000199559915 384523725 /nfs/dbraw/zinc/52/37/25/384523725.db2.gz XFIVAGWPUFUFOO-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 BEABHN CN(C)[C@@](C)(CN)c1ccccc1Cl ZINC000070453417 384563123 /nfs/dbraw/zinc/56/31/23/384563123.db2.gz NGVWOVMILZLGDI-NSHDSACASA-N 0 3 212.724 2.076 40 0 BEABHN CCN(CCO)Cc1ccc(SC)cc1 ZINC000049754591 384564865 /nfs/dbraw/zinc/56/48/65/384564865.db2.gz PYUIDBCBJJDMQL-UHFFFAOYSA-N 0 3 225.357 2.223 40 0 BEABHN CCCCn1nc(CN)c2ccccc21 ZINC000070630846 384600586 /nfs/dbraw/zinc/60/05/86/384600586.db2.gz LBKWZCXLRFRHOJ-UHFFFAOYSA-N 0 3 203.289 2.295 40 0 BEABHN CCCCN(CCCC)Cc1cc(N)nn1C ZINC000408717186 384704830 /nfs/dbraw/zinc/70/48/30/384704830.db2.gz WQXDQOAFTUWHOW-UHFFFAOYSA-N 0 3 238.379 2.235 40 0 BEABHN Cc1ccccc1NC(=O)[C@H]1CCCCCN1 ZINC000083896461 384922176 /nfs/dbraw/zinc/92/21/76/384922176.db2.gz WOACAQKDPLFSMO-CYBMUJFWSA-N 0 3 232.327 2.466 40 0 BEABHN FC(F)(F)c1ccc(C[C@@H]2CNCCO2)cc1 ZINC000071559589 385051074 /nfs/dbraw/zinc/05/10/74/385051074.db2.gz MQDHOZCYVUDXDY-LLVKDONJSA-N 0 3 245.244 2.236 40 0 BEABHN CCCN1CCC[C@H]1c1cccnc1N ZINC000072212420 385074860 /nfs/dbraw/zinc/07/48/60/385074860.db2.gz IUUKMKSRWHYBGQ-NSHDSACASA-N 0 3 205.305 2.211 40 0 BEABHN CCSc1ncc(CNC(C)C)cn1 ZINC000062717318 385030681 /nfs/dbraw/zinc/03/06/81/385030681.db2.gz WKTRKTFYHZWBNP-UHFFFAOYSA-N 0 3 211.334 2.087 40 0 BEABHN Cc1nc(N)ccc1[C@@H](N)c1ccccc1 ZINC000072224133 385116786 /nfs/dbraw/zinc/11/67/86/385116786.db2.gz QMSJRVYJNRXZSU-ZDUSSCGKSA-N 0 3 213.284 2.020 40 0 BEABHN CCN1CCC[C@@H]1c1cnc(N)cc1C ZINC000072218491 385102243 /nfs/dbraw/zinc/10/22/43/385102243.db2.gz PDRQJDZEHQMEDT-LLVKDONJSA-N 0 3 205.305 2.129 40 0 BEABHN CNc1cc(C)c([C@H]2CCCN2C)cn1 ZINC000072219026 385105418 /nfs/dbraw/zinc/10/54/18/385105418.db2.gz KRQZAJVVAQLFEE-LLVKDONJSA-N 0 3 205.305 2.198 40 0 BEABHN c1nn(C2CCCCC2)c2c1CCNC2 ZINC000096515725 385258493 /nfs/dbraw/zinc/25/84/93/385258493.db2.gz UGTFINWMVYCPDD-UHFFFAOYSA-N 0 3 205.305 2.034 40 0 BEABHN CCCCCNCc1cnc(SC)nc1 ZINC000062717217 385713754 /nfs/dbraw/zinc/71/37/54/385713754.db2.gz XFASHJPWLPCNOH-UHFFFAOYSA-N 0 3 225.361 2.478 40 0 BEABHN Cc1c[nH]c([C@@H]2CCCN(c3ccncc3)C2)n1 ZINC000257293008 385761180 /nfs/dbraw/zinc/76/11/80/385761180.db2.gz QNUIBMQJISTPBG-GFCCVEGCSA-N 0 3 242.326 2.497 40 0 BEABHN CC[C@@H](O)CNCc1ccccc1Cl ZINC000037688451 386098866 /nfs/dbraw/zinc/09/88/66/386098866.db2.gz AFNZQPSOTTWIOY-SNVBAGLBSA-N 0 3 213.708 2.201 40 0 BEABHN CCCc1ccc(CNCCOC)n1CC ZINC000226020906 386233391 /nfs/dbraw/zinc/23/33/91/386233391.db2.gz PMQWBDDLYYFFGM-UHFFFAOYSA-N 0 3 224.348 2.197 40 0 BEABHN Cc1cc(C(F)(F)F)nc([C@]2(C)CCCN2)n1 ZINC000072354372 177830245 /nfs/dbraw/zinc/83/02/45/177830245.db2.gz WNBQWDMFUUQWOL-JTQLQIEISA-N 0 3 245.248 2.402 40 0 BEABHN CCC[C@@H](C(=O)OC)N1CCCC[C@H]1C ZINC000248126406 388674027 /nfs/dbraw/zinc/67/40/27/388674027.db2.gz XCUSXHHSDBPAFM-MNOVXSKESA-N 0 3 213.321 2.203 40 0 BEABHN CCC[C@]12CCC(=O)N1[C@@H]1CCCC[C@H]1N2 ZINC000251116469 388745248 /nfs/dbraw/zinc/74/52/48/388745248.db2.gz HFBNSQOMCGXKBX-NQBHXWOUSA-N 0 3 222.332 2.020 40 0 BEABHN CC(C)(C)c1n[nH]c([C@@H](N)c2ccccc2)n1 ZINC000095533459 388777003 /nfs/dbraw/zinc/77/70/03/388777003.db2.gz GKJPWHHNBMDOLA-JTQLQIEISA-N 0 3 230.315 2.150 40 0 BEABHN CC(C)(C)c1nnc([C@@H](N)c2ccccc2)[nH]1 ZINC000095533459 388777005 /nfs/dbraw/zinc/77/70/05/388777005.db2.gz GKJPWHHNBMDOLA-JTQLQIEISA-N 0 3 230.315 2.150 40 0 BEABHN CC(C)(C)c1nc([C@@H](N)c2ccccc2)n[nH]1 ZINC000095533459 388777007 /nfs/dbraw/zinc/77/70/07/388777007.db2.gz GKJPWHHNBMDOLA-JTQLQIEISA-N 0 3 230.315 2.150 40 0 BEABHN CC(C)(C)c1nc([C@H](N)Cc2ccccc2)n[nH]1 ZINC000095534902 388779029 /nfs/dbraw/zinc/77/90/29/388779029.db2.gz ZOYWGKMIZAKMAP-LLVKDONJSA-N 0 3 244.342 2.345 40 0 BEABHN C[C@@H](NC[C@H]1CCCO1)c1ccccc1N ZINC000225817090 388848258 /nfs/dbraw/zinc/84/82/58/388848258.db2.gz HSDABBKNINJUIG-GHMZBOCLSA-N 0 3 220.316 2.098 40 0 BEABHN CC(C)OCCCNCc1cnn(C(C)C)c1 ZINC000226238408 167224080 /nfs/dbraw/zinc/22/40/80/167224080.db2.gz SQRPAQQSVMSLKA-UHFFFAOYSA-N 0 3 239.363 2.369 40 0 BEABHN CC(C)O[C@@H](CN)c1c(F)cccc1F ZINC000062711811 167281950 /nfs/dbraw/zinc/28/19/50/167281950.db2.gz DJHWTFSINYGMKK-JTQLQIEISA-N 0 3 215.243 2.390 40 0 BEABHN CC(C)Oc1ccc([C@@H]2CNCCN2C)cc1 ZINC000071545103 167300101 /nfs/dbraw/zinc/30/01/01/167300101.db2.gz FFXFMEJLEWIEDE-AWEZNQCLSA-N 0 3 234.343 2.050 40 0 BEABHN CCN1CCc2ncc(Br)cc2C1 ZINC000096515764 170025209 /nfs/dbraw/zinc/02/52/09/170025209.db2.gz CRVHSJMZBIUZQL-UHFFFAOYSA-N 0 3 241.132 2.222 40 0 BEABHN CC[C@@](O)(CCN(C)C)c1ccccc1 ZINC000002019836 171194741 /nfs/dbraw/zinc/19/47/41/171194741.db2.gz SNVUWIFPJAVATJ-CYBMUJFWSA-N 0 3 207.317 2.236 40 0 BEABHN CN1CCC(c2n[nH]c3ccccc32)CC1 ZINC000026896038 173002044 /nfs/dbraw/zinc/00/20/44/173002044.db2.gz ANRNAWIFBBHGTG-UHFFFAOYSA-N 0 3 215.300 2.372 40 0 BEABHN CN1CCc2ncnc(-c3ccccc3)c2CC1 ZINC000096255371 173174114 /nfs/dbraw/zinc/17/41/14/173174114.db2.gz LBEKUWDLMKXNMB-UHFFFAOYSA-N 0 3 239.322 2.174 40 0 BEABHN CNCc1cc(-c2ccccc2F)no1 ZINC000035655520 173386387 /nfs/dbraw/zinc/38/63/87/173386387.db2.gz YTIAEWLECBLVCK-UHFFFAOYSA-N 0 3 206.220 2.200 40 0 BEABHN CN[C@H](CN)c1c(Cl)cccc1Cl ZINC000050269915 173452898 /nfs/dbraw/zinc/45/28/98/173452898.db2.gz ZAECCYQEMWHUQD-MRVPVSSYSA-N 0 3 219.115 2.213 40 0 BEABHN COCCCN[C@@H](C)c1ccccc1OC ZINC000020142319 174249211 /nfs/dbraw/zinc/24/92/11/174249211.db2.gz TYXNTIBEQVZQTK-NSHDSACASA-N 0 3 223.316 2.382 40 0 BEABHN COCCN1CCC(Oc2cccc(C)c2)CC1 ZINC000072350995 174305579 /nfs/dbraw/zinc/30/55/79/174305579.db2.gz WBTDFCBQPSQIFZ-UHFFFAOYSA-N 0 3 249.354 2.485 40 0 BEABHN COCCNCc1ccc(C)c(C)c1OC ZINC000095094883 174336214 /nfs/dbraw/zinc/33/62/14/174336214.db2.gz QDGKWNBGRQMJSK-UHFFFAOYSA-N 0 3 223.316 2.048 40 0 BEABHN C[C@@]1(c2cccc(Cl)c2)CNCCO1 ZINC000096526557 176546318 /nfs/dbraw/zinc/54/63/18/176546318.db2.gz YBSAVMKBIMEBCE-NSHDSACASA-N 0 3 211.692 2.175 40 0 BEABHN C[C@H](CN(C)C)Oc1ccc2c(c1)C(=O)[C@@H](C)C2 ZINC000001675080 177389811 /nfs/dbraw/zinc/38/98/11/177389811.db2.gz NWMZWVSNWLBQCA-WDEREUQCSA-N 0 3 247.338 2.390 40 0 BEABHN CC1(C)[C@]2(C)CC[C@@]1(N)[C@H]2Br ZINC000109275241 488041398 /nfs/dbraw/zinc/04/13/98/488041398.db2.gz BMTYUXQSZCZYBW-NBEYISGCSA-N 0 3 218.138 2.287 40 0 BEABHN CCn1cc(Cc2ccccc2F)nc1N ZINC000199550075 523398977 /nfs/dbraw/zinc/39/89/77/523398977.db2.gz PNOMMOJEWDMTFA-UHFFFAOYSA-N 0 3 219.263 2.215 40 0 BEABHN Cc1ccc2nc(N(C)N)cc(C)c2c1 ZINC000199550408 526251486 /nfs/dbraw/zinc/25/14/86/526251486.db2.gz MYFXJGCFBJOOON-UHFFFAOYSA-N 0 3 201.273 2.162 40 0 BEABHN NCc1ccc2c(c1)C(=O)c1ccccc1-2 ZINC000225750131 527259116 /nfs/dbraw/zinc/25/91/16/527259116.db2.gz DLLIMPJSEVPEBP-UHFFFAOYSA-N 0 3 209.248 2.357 40 0 BEABHN Cc1cc(=O)[n-]c([C@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072348457 178203694 /nfs/dbraw/zinc/20/36/94/178203694.db2.gz FCNWSZJQZWTJKE-NSHDSACASA-N 0 3 235.331 2.078 40 0 BEABHN Cc1cc(=O)[n-]c([C@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072348457 178203695 /nfs/dbraw/zinc/20/36/95/178203695.db2.gz FCNWSZJQZWTJKE-NSHDSACASA-N 0 3 235.331 2.078 40 0 BEABHN CN(C)[C@H](CO)c1ccccc1C(F)(F)F ZINC000070453362 259313765 /nfs/dbraw/zinc/31/37/65/259313765.db2.gz OKZBZJBHUQDSAB-SNVBAGLBSA-N 0 3 233.233 2.300 40 0 BEABHN O=C(c1ccccc1)N1CCN[C@@H]2CCCC[C@H]21 ZINC000072210179 259316668 /nfs/dbraw/zinc/31/66/68/259316668.db2.gz YKGRKMSDSHKIMV-ZIAGYGMSSA-N 0 3 244.338 2.043 40 0 BEABHN CN(CCc1ccccn1)CCc1ccccn1 ZINC000001562276 342703080 /nfs/dbraw/zinc/70/30/80/342703080.db2.gz PQHKIDBZBKQYMR-UHFFFAOYSA-N 0 3 241.338 2.194 40 0 in-vitro BEABHN C[C@H](CN(C)C)Oc1ccc2c(c1)C(=O)[C@H](C)C2 ZINC000001675081 342708270 /nfs/dbraw/zinc/70/82/70/342708270.db2.gz NWMZWVSNWLBQCA-GHMZBOCLSA-N 0 3 247.338 2.390 40 0 BEABHN CC(C)C(=O)[C@H](CCN(C)C)c1ccccn1 ZINC000002045653 342715339 /nfs/dbraw/zinc/71/53/39/342715339.db2.gz PNLVBCYMNFQAOQ-GFCCVEGCSA-N 0 3 234.343 2.342 40 0 BEABHN Cc1nc(N)ccc1[C@H]1CCCCN1C ZINC000072218575 259318090 /nfs/dbraw/zinc/31/80/90/259318090.db2.gz UEKDFUSKQWKHJN-LLVKDONJSA-N 0 3 205.305 2.129 40 0 BEABHN CCOc1ccc(OC)cc1CNC1CC1 ZINC000034656160 342726125 /nfs/dbraw/zinc/72/61/25/342726125.db2.gz QNRFMOGIKQKWMQ-UHFFFAOYSA-N 0 3 221.300 2.346 40 0 BEABHN CN1CCC[C@@H]1c1ccc(NC2CC2)nc1 ZINC000072213763 259318417 /nfs/dbraw/zinc/31/84/17/259318417.db2.gz MGBUQNKEGUXJQF-GFCCVEGCSA-N 0 3 217.316 2.423 40 0 BEABHN Cc1cc([C@H]2CCCCN2C)cnc1N ZINC000072218455 259318420 /nfs/dbraw/zinc/31/84/20/259318420.db2.gz YFECOKMUPBSPOH-LLVKDONJSA-N 0 3 205.305 2.129 40 0 BEABHN BrC1=C[C@H]2CC=CC[C@@H](C1)N2 ZINC000004993052 342755947 /nfs/dbraw/zinc/75/59/47/342755947.db2.gz ZBOJQGQSDVXMFH-BDAKNGLRSA-N 0 3 214.106 2.346 40 0 BEABHN Cc1cc([C@H](N)c2ccccc2)cnc1N ZINC000072222050 259320018 /nfs/dbraw/zinc/32/00/18/259320018.db2.gz AJOPGFUJTVEEOR-GFCCVEGCSA-N 0 3 213.284 2.020 40 0 BEABHN COc1cc(C)c([C@H](N)c2ccccc2)cn1 ZINC000072222987 259320800 /nfs/dbraw/zinc/32/08/00/259320800.db2.gz XMPBQHFJIOGBLF-CQSZACIVSA-N 0 3 228.295 2.447 40 0 BEABHN CCOc1ccccc1[C@H](C)NCCOC ZINC000019881631 342960756 /nfs/dbraw/zinc/96/07/56/342960756.db2.gz RFWADLABSAHHKJ-NSHDSACASA-N 0 3 223.316 2.382 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCC[C@@H](C)C1 ZINC000022123470 343040424 /nfs/dbraw/zinc/04/04/24/343040424.db2.gz MGVMHLJMIWYJRP-ZYHUDNBSSA-N 0 3 213.321 2.060 40 0 BEABHN N[C@H]1CCOc2c(F)cc(Br)cc21 ZINC000034975022 343282431 /nfs/dbraw/zinc/28/24/31/343282431.db2.gz LRPQGUQEFLAKSY-QMMMGPOBSA-N 0 3 246.079 2.371 40 0 BEABHN C[C@@H](CC(=O)N1CCCNCC1)CC(C)(C)C ZINC000036889233 343326382 /nfs/dbraw/zinc/32/63/82/343326382.db2.gz GEAOAXXILQQRHM-LBPRGKRZSA-N 0 3 240.391 2.271 40 0 BEABHN CCN(Cc1cccc(Cl)c1)C(=O)[C@H](C)N ZINC000037808715 343312669 /nfs/dbraw/zinc/31/26/69/343312669.db2.gz DZUYKMZPFGMEDX-VIFPVBQESA-N 0 3 240.734 2.036 40 0 BEABHN CCN(Cc1ccc(Cl)cc1)C(=O)[C@H](C)N ZINC000079420292 343400145 /nfs/dbraw/zinc/40/01/45/343400145.db2.gz ACKJNPAAWDPCSC-VIFPVBQESA-N 0 3 240.734 2.036 40 0 BEABHN Cc1nc([C@@]2(C)CCCN(C)C2)cc2cncn21 ZINC000585261104 344372934 /nfs/dbraw/zinc/37/29/34/344372934.db2.gz LLGNLBKMUKLEPT-AWEZNQCLSA-N 0 3 244.342 2.021 40 0 BEABHN CCC[C@H](N)P(=O)(OCC)OCC ZINC000006381309 344838560 /nfs/dbraw/zinc/83/85/60/344838560.db2.gz KVHJLSZFDBFTDS-MRVPVSSYSA-N 0 3 209.226 2.337 40 0 BEABHN Cc1cccc(NC(=O)C2CCN(C)CC2)c1 ZINC000074713308 179126614 /nfs/dbraw/zinc/12/66/14/179126614.db2.gz MZGADSCYWAWUSO-UHFFFAOYSA-N 0 3 232.327 2.275 40 0 BEABHN Cc1cccc([C@@H](CN)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000022214804 179185601 /nfs/dbraw/zinc/18/56/01/179185601.db2.gz CLNKIICQKRMIRN-VNHYZAJKSA-N 0 3 248.370 2.104 40 0 BEABHN Cc1cccc([C@H](CN)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000022214798 179198573 /nfs/dbraw/zinc/19/85/73/179198573.db2.gz CLNKIICQKRMIRN-GUTXKFCHSA-N 0 3 248.370 2.104 40 0 BEABHN Cc1cccc2cc3c(nc12)OCCNC3 ZINC000019236734 179228375 /nfs/dbraw/zinc/22/83/75/179228375.db2.gz WYBAENMNNFNRMD-UHFFFAOYSA-N 0 3 214.268 2.025 40 0 BEABHN Cc1ccccc1CN(C(=O)[C@H](C)N)C(C)C ZINC000079420560 179266970 /nfs/dbraw/zinc/26/69/70/179266970.db2.gz KFAUQAUUGNQGFJ-LBPRGKRZSA-N 0 3 234.343 2.079 40 0 BEABHN c1cc([C@H]2CCCCN2C2CCOCC2)n[nH]1 ZINC000205701076 348578134 /nfs/dbraw/zinc/57/81/34/348578134.db2.gz FKZSPYBZLWPCSO-CYBMUJFWSA-N 0 3 235.331 2.116 40 0 BEABHN CN1CCC(O)(c2ccc3[nH]ccc3c2)CC1 ZINC000002526993 187410516 /nfs/dbraw/zinc/41/05/16/187410516.db2.gz JMNMBGOOOAEWLE-UHFFFAOYSA-N 0 3 230.311 2.081 40 0 BEABHN Cc1ccccc1[C@@H](CN)N1C[C@@H](C)O[C@@H](C)C1 ZINC000022163990 187419386 /nfs/dbraw/zinc/41/93/86/187419386.db2.gz KUIMRTKOXCKTBR-VNHYZAJKSA-N 0 3 248.370 2.104 40 0 BEABHN CCOc1ccccc1[C@H](CN)N1CCCC1 ZINC000038827625 349262563 /nfs/dbraw/zinc/26/25/63/349262563.db2.gz UULLOOXUMWEQLK-ZDUSSCGKSA-N 0 3 234.343 2.181 40 0 BEABHN Cc1ccc2[nH]c(CNC(C)C)nc2c1 ZINC000022122043 350083670 /nfs/dbraw/zinc/08/36/70/350083670.db2.gz QNHKSYLPJPAIIN-UHFFFAOYSA-N 0 3 203.289 2.369 40 0 BEABHN Cc1ccc2nc(CNC(C)C)[nH]c2c1 ZINC000022122043 350083674 /nfs/dbraw/zinc/08/36/74/350083674.db2.gz QNHKSYLPJPAIIN-UHFFFAOYSA-N 0 3 203.289 2.369 40 0 BEABHN CCOc1ccc(-c2cnc(N)n2C)cc1 ZINC000000873796 350347003 /nfs/dbraw/zinc/34/70/03/350347003.db2.gz LBIXWRSZNOJKDR-UHFFFAOYSA-N 0 3 217.272 2.068 40 0 BEABHN Cn1c(N)ncc1-c1ccc(Cl)cc1 ZINC000000873780 350777608 /nfs/dbraw/zinc/77/76/08/350777608.db2.gz BAOMGQNIXYVJKU-UHFFFAOYSA-N 0 3 207.664 2.323 40 0 aggregator BEABHN CN1CCC(O)(c2cccc(Cl)c2)CC1 ZINC000038953171 188109785 /nfs/dbraw/zinc/10/97/85/188109785.db2.gz BLBPQYXWLFOJCX-UHFFFAOYSA-N 0 3 225.719 2.253 40 0 BEABHN Cc1c(-c2ccccc2F)nc(N)n1C ZINC000199559962 188176848 /nfs/dbraw/zinc/17/68/48/188176848.db2.gz QWRCJRCHAGYJAT-UHFFFAOYSA-N 0 3 205.236 2.117 40 0 BEABHN N=C(N)c1cccnc1Oc1ccccc1 ZINC000019475759 181195816 /nfs/dbraw/zinc/19/58/16/181195816.db2.gz BUFGYRHROUHOAZ-UHFFFAOYSA-N 0 3 213.240 2.158 40 0 BEABHN NCc1ccc(F)c(F)c1Br ZINC000215932238 355616661 /nfs/dbraw/zinc/61/66/61/355616661.db2.gz NXCVBNKFPKLJQF-UHFFFAOYSA-N 0 3 222.032 2.186 40 0 BEABHN NC[C@@H](F)c1cccc(Br)c1 ZINC000211947961 356320235 /nfs/dbraw/zinc/32/02/35/356320235.db2.gz CWAHHQSCBWJANH-MRVPVSSYSA-N 0 3 218.069 2.418 40 0 BEABHN COc1ccc(OC)c([C@H]2CCCN2C)c1 ZINC000061799039 538782642 /nfs/dbraw/zinc/78/26/42/538782642.db2.gz IJKQMSYACZBDOL-GFCCVEGCSA-N 0 3 221.300 2.471 40 0 BEABHN NC(=S)Nc1cccc(CN2CCCCC2)c1 ZINC000085389685 181319621 /nfs/dbraw/zinc/31/96/21/181319621.db2.gz MUHTUDCIEHZSHX-UHFFFAOYSA-N 0 3 249.383 2.328 40 0 BEABHN Cc1c[nH]c([C@@H]2CCN(Cc3ccncc3)C2)n1 ZINC000205694731 368358743 /nfs/dbraw/zinc/35/87/43/368358743.db2.gz ZDDBLBDIIDRJRV-CYBMUJFWSA-N 0 3 242.326 2.103 40 0 BEABHN CN1[C@@H]2CCCC[C@H]2N(C)[C@H]2CCCC[C@H]21 ZINC000115070490 370620476 /nfs/dbraw/zinc/62/04/76/370620476.db2.gz LODHMOLPIMTBHV-SYQHCUMBSA-N 0 3 222.376 2.486 40 0 BEABHN CC(C)c1cc(C(C)C)c(CN)c(=O)[nH]1 ZINC000225816551 371580081 /nfs/dbraw/zinc/58/00/81/371580081.db2.gz PBAVWRXBBLMLOT-UHFFFAOYSA-N 0 3 208.305 2.080 40 0 BEABHN O[C@]12CCCC[C@H]1CN(Cc1ccccn1)CC2 ZINC000019401594 183253223 /nfs/dbraw/zinc/25/32/23/183253223.db2.gz RPRHYUWMVLXVKX-ZFWWWQNUSA-N 0 3 246.354 2.209 40 0 BEABHN CCCNCc1cc(-c2ccco2)n(C)n1 ZINC000072226277 169266062 /nfs/dbraw/zinc/26/60/62/169266062.db2.gz GPTFHVATNPOJLA-UHFFFAOYSA-N 0 3 219.288 2.180 40 0 BEABHN CC(C)N(CCO)Cc1cccc(F)c1 ZINC000049825835 383819653 /nfs/dbraw/zinc/81/96/53/383819653.db2.gz NYIDRYXWMCUUMM-UHFFFAOYSA-N 0 3 211.280 2.028 40 0 BEABHN NC[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000069978158 383854490 /nfs/dbraw/zinc/85/44/90/383854490.db2.gz IGWBDHFBFYXLQO-ZETCQYMHSA-N 0 3 245.109 2.445 40 0 BEABHN NC[C@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000069978160 383856740 /nfs/dbraw/zinc/85/67/40/383856740.db2.gz IGWBDHFBFYXLQO-SSDOTTSWSA-N 0 3 245.109 2.445 40 0 BEABHN CCN(CCN1CCCCC1)c1ccccn1 ZINC000001602368 383913249 /nfs/dbraw/zinc/91/32/49/383913249.db2.gz BEIQEUUTCSNRIA-UHFFFAOYSA-N 0 3 233.359 2.394 40 0 BEABHN CC(=O)O[C@@H]1CCCN(Cc2ccccc2)C1 ZINC000001717760 383927725 /nfs/dbraw/zinc/92/77/25/383927725.db2.gz OTICEGQZKVSVIB-CQSZACIVSA-N 0 3 233.311 2.214 40 0 BEABHN NC[C@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000022167655 383984553 /nfs/dbraw/zinc/98/45/53/383984553.db2.gz LFQMPKMMYCOMEV-CYBMUJFWSA-N 0 3 240.297 2.451 40 0 BEABHN NCc1cn(Cc2ccc(Cl)cc2)cn1 ZINC000071524059 384232318 /nfs/dbraw/zinc/23/23/18/384232318.db2.gz NVPCBOCKXJIBHA-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN CC(C)N1CCC[C@H](c2ccnc(N(C)C)n2)C1 ZINC000072356989 384211673 /nfs/dbraw/zinc/21/16/73/384211673.db2.gz OFJFZBDPAIXHCN-LBPRGKRZSA-N 0 3 248.374 2.130 40 0 BEABHN CN1CCC(O)(c2cc(F)cc(Cl)c2)CC1 ZINC000079030382 384264168 /nfs/dbraw/zinc/26/41/68/384264168.db2.gz JYBLKPSLBQWBGR-UHFFFAOYSA-N 0 3 243.709 2.392 40 0 BEABHN CCC[C@@]12CCC(=O)N1[C@H]1CCCC[C@@H]1N2 ZINC000009937024 384264943 /nfs/dbraw/zinc/26/49/43/384264943.db2.gz HFBNSQOMCGXKBX-GVXVVHGQSA-N 0 3 222.332 2.020 40 0 BEABHN CSc1ccc(C2(O)CCN(C)CC2)cc1 ZINC000079030458 384265395 /nfs/dbraw/zinc/26/53/95/384265395.db2.gz PSSZLBLWDXKLMG-UHFFFAOYSA-N 0 3 237.368 2.322 40 0 BEABHN C[C@@H](O)[C@@H](C)CCCCCC1C=CC(=O)O1 ZINC000077257507 384399888 /nfs/dbraw/zinc/39/98/88/384399888.db2.gz AEPMKZIOUKHDOO-QJPTWQEYSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN Cc1ccc(C2(O)CCN(C)CC2)cc1F ZINC000079030428 384480149 /nfs/dbraw/zinc/48/01/49/384480149.db2.gz BSKZWOVALPAOFE-UHFFFAOYSA-N 0 3 223.291 2.047 40 0 BEABHN c1ccc2c(c1)CCN[C@@H]2c1cccnc1 ZINC000019624618 384527354 /nfs/dbraw/zinc/52/73/54/384527354.db2.gz PQUCZQQPRMLVLB-CQSZACIVSA-N 0 3 210.280 2.317 40 0 BEABHN NCc1ccc2[nH]ccc2c1Br ZINC000082360984 384674089 /nfs/dbraw/zinc/67/40/89/384674089.db2.gz NFWIKEVEZYYCJJ-UHFFFAOYSA-N 0 3 225.089 2.389 40 0 BEABHN CCN1CCC[C@H]1c1cccnc1NC ZINC000072212528 385074690 /nfs/dbraw/zinc/07/46/90/385074690.db2.gz LNAQVJAURCUJIK-NSHDSACASA-N 0 3 205.305 2.280 40 0 BEABHN CNc1ccc([C@@H]2CCCCN2C)cn1 ZINC000072212490 385075150 /nfs/dbraw/zinc/07/51/50/385075150.db2.gz NFOIKXZXEDCPEF-NSHDSACASA-N 0 3 205.305 2.280 40 0 BEABHN CC(=O)N1CCC[C@@H]1c1cc(N(C)C)cc(C)n1 ZINC000072187633 385043188 /nfs/dbraw/zinc/04/31/88/385043188.db2.gz HZHVRRKLXOZQHE-CQSZACIVSA-N 0 3 247.342 2.139 40 0 BEABHN c1cnc(N2CCCC2)c([C@@H]2CCCCN2)c1 ZINC000072215994 385092465 /nfs/dbraw/zinc/09/24/65/385092465.db2.gz QFMSMNKEHZDNRW-ZDUSSCGKSA-N 0 3 231.343 2.496 40 0 BEABHN Cn1cccc1CN1CCC[C@@H](c2cc[nH]n2)C1 ZINC000193856448 385415573 /nfs/dbraw/zinc/41/55/73/385415573.db2.gz XTXGJDUMHJWIKD-GFCCVEGCSA-N 0 3 244.342 2.128 40 0 BEABHN c1csc(-c2noc([C@H]3CCCN3)n2)c1 ZINC000021798106 385705991 /nfs/dbraw/zinc/70/59/91/385705991.db2.gz KHEDIBFMQAAMSB-SSDOTTSWSA-N 0 3 221.285 2.223 40 0 BEABHN Cc1c[nH]nc1[C@@H]1CCN(Cc2cccnc2)C1 ZINC000257237854 385756341 /nfs/dbraw/zinc/75/63/41/385756341.db2.gz HIMTWKHQLQMUCM-CYBMUJFWSA-N 0 3 242.326 2.103 40 0 BEABHN CC[C@H](C)n1ccc(CNCCOC)c1 ZINC000223693247 386093767 /nfs/dbraw/zinc/09/37/67/386093767.db2.gz SRWPSQOWMWRNNO-NSHDSACASA-N 0 3 210.321 2.195 40 0 BEABHN CCc1ccc(C=O)n1-c1ccncc1 ZINC000225302342 386185041 /nfs/dbraw/zinc/18/50/41/386185041.db2.gz SAAOUKCUDUBXHR-UHFFFAOYSA-N 0 3 200.241 2.247 40 0 BEABHN C1=CC[C@@H]([C@H]2OC[C@H](CN3CCCC3)O2)CC1 ZINC000000520144 322809746 /nfs/dbraw/zinc/80/97/46/322809746.db2.gz DOIMBTOKESEEMG-RDBSUJKOSA-N 0 3 237.343 2.180 40 0 BEABHN CCCC[C@H](CC)CNC(=O)CNC1CC1 ZINC000040420337 387782176 /nfs/dbraw/zinc/78/21/76/387782176.db2.gz AEHONAGTEZYVND-NSHDSACASA-N 0 3 226.364 2.071 40 0 BEABHN CCCCNCc1ccnn1C(F)F ZINC000256054554 387862360 /nfs/dbraw/zinc/86/23/60/387862360.db2.gz WUAMLJDMEOIFTB-UHFFFAOYSA-N 0 3 203.236 2.168 40 0 BEABHN Cc1c(F)cccc1CN1CCC[C@H](O)C1 ZINC000038539536 388373911 /nfs/dbraw/zinc/37/39/11/388373911.db2.gz AWVQVVMEUNBPQU-LBPRGKRZSA-N 0 3 223.291 2.091 40 0 BEABHN CN(C)CC(C)(C)C(=O)c1ccccc1 ZINC000001733149 388586759 /nfs/dbraw/zinc/58/67/59/388586759.db2.gz WKJYCZMXCFRIEO-UHFFFAOYSA-N 0 3 205.301 2.457 40 0 BEABHN COC(=O)[C@@H](C(C)C)N1CCCC[C@H]1C ZINC000248232640 388675318 /nfs/dbraw/zinc/67/53/18/388675318.db2.gz LGVTXLWASYUXKR-GHMZBOCLSA-N 0 3 213.321 2.058 40 0 BEABHN CC(C)(C)OC(=O)NC1(N)CCCCC1 ZINC000035270206 388652179 /nfs/dbraw/zinc/65/21/79/388652179.db2.gz WRMGZHLPVAVXQO-UHFFFAOYSA-N 0 3 214.309 2.130 40 0 BEABHN CSc1ncc(CNC2CCCC2)cn1 ZINC000062717204 388655864 /nfs/dbraw/zinc/65/58/64/388655864.db2.gz MTADJSCPJUKMLC-UHFFFAOYSA-N 0 3 223.345 2.231 40 0 BEABHN Clc1ccc2nc(N3CCNCC3)ccc2c1 ZINC000002527450 132315227 /nfs/dbraw/zinc/31/52/27/132315227.db2.gz GSFXEINORRSYJW-UHFFFAOYSA-N 0 3 247.729 2.298 40 0 in-vivo BEABHN c1ccc([C@H]2CN(c3ccncc3)CCO2)nc1 ZINC000072356933 132396276 /nfs/dbraw/zinc/39/62/76/132396276.db2.gz MOHTYCXISXHIHB-CQSZACIVSA-N 0 3 241.294 2.055 40 0 BEABHN NCc1cn(-c2cccc(C(F)(F)F)c2)cn1 ZINC000095094092 397836796 /nfs/dbraw/zinc/83/67/96/397836796.db2.gz XNWSCAJBRIRZCB-UHFFFAOYSA-N 0 3 241.216 2.350 40 0 BEABHN CCN(CC)[C@H](CN)c1cc(F)ccc1F ZINC000037233443 397990648 /nfs/dbraw/zinc/99/06/48/397990648.db2.gz NYGAVQPQWVQGDN-GFCCVEGCSA-N 0 3 228.286 2.306 40 0 BEABHN NC[C@@H]1CC(c2cccc3ccccc32)=NO1 ZINC000070434923 398130711 /nfs/dbraw/zinc/13/07/11/398130711.db2.gz BMEJFQMDLZEKEL-NSHDSACASA-N 0 3 226.279 2.292 40 0 BEABHN C[C@H](N)c1ncc(F)cc1Br ZINC000258838190 398131557 /nfs/dbraw/zinc/13/15/57/398131557.db2.gz VSNNQOZQHGWCKR-BYPYZUCNSA-N 0 3 219.057 2.003 40 0 BEABHN CC(C)CNCc1ccn(CC(C)C)n1 ZINC000080094994 167009918 /nfs/dbraw/zinc/00/99/18/167009918.db2.gz BZINEPQVZVWZJZ-UHFFFAOYSA-N 0 3 209.337 2.285 40 0 BEABHN c1nn(C2CCCC2)cc1CNC[C@H]1CCCO1 ZINC000256049483 411380014 /nfs/dbraw/zinc/38/00/14/411380014.db2.gz ADJDQJOXWWFBKW-CQSZACIVSA-N 0 3 249.358 2.267 40 0 BEABHN CCN1CC[C@@]12CCN(Cc1ccccc1F)C2 ZINC000096090184 170014444 /nfs/dbraw/zinc/01/44/44/170014444.db2.gz BSECRFUCVOVEKD-OAHLLOKOSA-N 0 3 248.345 2.496 40 0 BEABHN CCNCc1cn(C2CCCC2)nc1C ZINC000040538533 170129655 /nfs/dbraw/zinc/12/96/55/170129655.db2.gz MFGKOCUEEBWDQJ-UHFFFAOYSA-N 0 3 207.321 2.416 40 0 BEABHN CCN[C@H](C)C(=O)c1ccc(C)c(C)c1 ZINC000041608570 170156826 /nfs/dbraw/zinc/15/68/26/170156826.db2.gz AOXOTNQJKCPNGK-LLVKDONJSA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOC(=O)CCCNCc1ccccc1 ZINC000013997976 170203043 /nfs/dbraw/zinc/20/30/43/170203043.db2.gz SPOUHRALSDBNCQ-UHFFFAOYSA-N 0 3 221.300 2.120 40 0 BEABHN CCOC(=O)CCNCc1ccc(C)cc1 ZINC000036984791 170209500 /nfs/dbraw/zinc/20/95/00/170209500.db2.gz MLHHWTOXCOIUAX-UHFFFAOYSA-N 0 3 221.300 2.038 40 0 BEABHN CCOC(=O)[C@H]1CC[C@@H](c2ccccc2)NC1 ZINC000082299882 170281063 /nfs/dbraw/zinc/28/10/63/170281063.db2.gz VRIDQIGLSYHFCH-STQMWFEESA-N 0 3 233.311 2.290 40 0 BEABHN CCOC(=O)c1ccc(CN(CC)CC)o1 ZINC000037625070 170295276 /nfs/dbraw/zinc/29/52/76/170295276.db2.gz CURSTNCORLJENK-UHFFFAOYSA-N 0 3 225.288 2.298 40 0 BEABHN CC[C@@H](C)n1nccc1CNC[C@H]1CCCO1 ZINC000256051100 170811039 /nfs/dbraw/zinc/81/10/39/170811039.db2.gz HSCYJSXBRXJCHC-DGCLKSJQSA-N 0 3 237.347 2.123 40 0 BEABHN CC[C@@H]1Cc2ccc(OCCN(C)C)cc2C1=O ZINC000004777918 171144150 /nfs/dbraw/zinc/14/41/50/171144150.db2.gz BPUDGFCZEXQFIV-LLVKDONJSA-N 0 3 247.338 2.392 40 0 BEABHN CCn1c(CNC)nc2cc(Cl)ccc21 ZINC000037440434 172144598 /nfs/dbraw/zinc/14/45/98/172144598.db2.gz SCOPSDJKEGLEGA-UHFFFAOYSA-N 0 3 223.707 2.429 40 0 BEABHN CCn1ncc(C)c1CNCCCOC(C)C ZINC000256051860 172254606 /nfs/dbraw/zinc/25/46/06/172254606.db2.gz KUBNWSPHJYFCHI-UHFFFAOYSA-N 0 3 239.363 2.116 40 0 BEABHN CN(C)[C@H](CO)c1ccc(Br)cc1 ZINC000041289838 172534536 /nfs/dbraw/zinc/53/45/36/172534536.db2.gz OIJVEXUHXYKDPI-SNVBAGLBSA-N 0 3 244.132 2.044 40 0 BEABHN CN1CCC2(CC1)COCc1ccccc12 ZINC000001869813 173001199 /nfs/dbraw/zinc/00/11/99/173001199.db2.gz LEPFMVWNSAYAHT-UHFFFAOYSA-N 0 3 217.312 2.180 40 0 BEABHN CN1CCC2(Cc3ccccc3O2)CC1 ZINC000016698339 173003421 /nfs/dbraw/zinc/00/34/21/173003421.db2.gz BZZCGYHKQRWOCM-UHFFFAOYSA-N 0 3 203.285 2.086 40 0 BEABHN CN1CCC[C@@H](c2nc3ccccc3[nH]2)C1 ZINC000034300805 173023053 /nfs/dbraw/zinc/02/30/53/173023053.db2.gz AAWGPUXIHPRTHQ-SNVBAGLBSA-N 0 3 215.300 2.372 40 0 BEABHN COc1ccc(OC)c([C@H](CN)OC(C)C)c1 ZINC000062711758 175168767 /nfs/dbraw/zinc/16/87/67/175168767.db2.gz SJSCPCODLNQNHM-ZDUSSCGKSA-N 0 3 239.315 2.129 40 0 BEABHN COc1ccc2c(N)c(C(C)=O)c(C)nc2c1 ZINC000014291087 175204969 /nfs/dbraw/zinc/20/49/69/175204969.db2.gz DBVQTLYLYQZSIY-UHFFFAOYSA-N 0 3 230.267 2.337 40 0 BEABHN COc1ccc2cc(CN)c(Cl)nc2c1 ZINC000089261647 175224483 /nfs/dbraw/zinc/22/44/83/175224483.db2.gz ILISNQDCBTXJAT-UHFFFAOYSA-N 0 3 222.675 2.356 40 0 BEABHN Fc1cccc(-c2nnc([C@@H]3CCCN3)o2)c1 ZINC000039956187 526381729 /nfs/dbraw/zinc/38/17/29/526381729.db2.gz QUSCFOOCOBSXCL-JTQLQIEISA-N 0 3 233.246 2.300 40 0 BEABHN NC1c2cc(O)ccc2-c2ccc(O)cc21 ZINC000225746927 527147674 /nfs/dbraw/zinc/14/76/74/527147674.db2.gz MCLZMAPCAPIOIJ-UHFFFAOYSA-N 0 3 213.236 2.126 40 0 BEABHN Cn1cc(Cc2ccc(Cl)cc2)nc1N ZINC000199550927 527236617 /nfs/dbraw/zinc/23/66/17/527236617.db2.gz YCISZMQBHCJYJH-UHFFFAOYSA-N 0 3 221.691 2.247 40 0 BEABHN CN(C)[C@@H](CO)c1ccccc1C(F)(F)F ZINC000070453361 259313844 /nfs/dbraw/zinc/31/38/44/259313844.db2.gz OKZBZJBHUQDSAB-JTQLQIEISA-N 0 3 233.233 2.300 40 0 BEABHN Cc1ccc(NC(=O)C2CCN(C)CC2)cc1 ZINC000001594703 342704799 /nfs/dbraw/zinc/70/47/99/342704799.db2.gz MRRCKOQSHOIXLG-UHFFFAOYSA-N 0 3 232.327 2.275 40 0 BEABHN CC[C@](O)(CCN(C)C)c1ccccc1 ZINC000001656388 342707200 /nfs/dbraw/zinc/70/72/00/342707200.db2.gz SNVUWIFPJAVATJ-ZDUSSCGKSA-N 0 3 207.317 2.236 40 0 BEABHN CC(C)C(=O)[C@@H](CCN(C)C)c1ccccn1 ZINC000001675592 342708299 /nfs/dbraw/zinc/70/82/99/342708299.db2.gz PNLVBCYMNFQAOQ-LBPRGKRZSA-N 0 3 234.343 2.342 40 0 BEABHN CCOc1ccc([C@@H]2CCCN2C)cn1 ZINC000072211764 259317508 /nfs/dbraw/zinc/31/75/08/259317508.db2.gz VXSBBWMXJVGDCY-NSHDSACASA-N 0 3 206.289 2.247 40 0 BEABHN CCCO[C@H](C)c1ccc([C@H](N)CO)cc1 ZINC000072220200 259318625 /nfs/dbraw/zinc/31/86/25/259318625.db2.gz DFXQALFMJDURLV-ZWNOBZJWSA-N 0 3 223.316 2.166 40 0 BEABHN CN1CC=C(c2ccc3n[nH]cc3c2)CC1 ZINC000002526952 342722632 /nfs/dbraw/zinc/72/26/32/342722632.db2.gz XMNMKECUETVISF-UHFFFAOYSA-N 0 3 213.284 2.282 40 0 BEABHN CCN(CC)CCOC(=O)C1CCCCC1 ZINC000003160735 342731114 /nfs/dbraw/zinc/73/11/14/342731114.db2.gz QFDHRTTYUFRFCS-UHFFFAOYSA-N 0 3 227.348 2.452 40 0 BEABHN C[C@H](O)CNCc1cccc(Cl)c1Cl ZINC000008498047 342799538 /nfs/dbraw/zinc/79/95/38/342799538.db2.gz JOMSJONIBQHODE-ZETCQYMHSA-N 0 3 234.126 2.464 40 0 BEABHN N[C@@H](c1ccccc1)C1=CC2=NC=N[C@H]2C=C1 ZINC000329044447 398297991 /nfs/dbraw/zinc/29/79/91/398297991.db2.gz SXPRIHNODDVTCR-JSGCOSHPSA-N 0 3 223.279 2.034 40 0 BEABHN C[C@@H](NC(C)(C)C)C(=O)c1ccc2c(c1)OCO2 ZINC000219444438 342870511 /nfs/dbraw/zinc/87/05/11/342870511.db2.gz BFOZYEAQPUMNIY-SECBINFHSA-N 0 3 249.310 2.375 40 0 in-vitro BEABHN CCN(Cc1cccc(C)c1)C(=O)[C@@H](N)C(C)C ZINC000037808637 343312653 /nfs/dbraw/zinc/31/26/53/343312653.db2.gz MYQSCLWCHYPRSW-AWEZNQCLSA-N 0 3 248.370 2.327 40 0 BEABHN COc1cc(C)c(Br)cc1CN ZINC000083825938 343676140 /nfs/dbraw/zinc/67/61/40/343676140.db2.gz NOXVPQUXGHASPG-UHFFFAOYSA-N 0 3 230.105 2.225 40 0 BEABHN CN(C)[C@H](CN)c1ccccc1OC(F)(F)F ZINC000022166796 343915889 /nfs/dbraw/zinc/91/58/89/343915889.db2.gz MRAGMSWPIKGTOJ-SECBINFHSA-N 0 3 248.248 2.147 40 0 BEABHN NCc1cnn([C@@H]2C[C@@H]2c2ccc(F)cc2)c1 ZINC000514264585 344908112 /nfs/dbraw/zinc/90/81/12/344908112.db2.gz KOZJAARUXDZAIJ-CHWSQXEVSA-N 0 3 231.274 2.210 40 0 BEABHN Cc1cccc(C(=O)NCCN2CCCCC2)c1 ZINC000016349098 179017050 /nfs/dbraw/zinc/01/70/50/179017050.db2.gz RNWLSUAMZXXLNI-UHFFFAOYSA-N 0 3 246.354 2.211 40 0 BEABHN C[C@H](O)[C@@H](C)CCCCCC1C=CC(=O)O1 ZINC000014490838 362889780 /nfs/dbraw/zinc/88/97/80/362889780.db2.gz AEPMKZIOUKHDOO-SRVKXCTJSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN c1cc([C@@H]2CCCCN2C2CCOCC2)n[nH]1 ZINC000205701063 348577952 /nfs/dbraw/zinc/57/79/52/348577952.db2.gz FKZSPYBZLWPCSO-ZDUSSCGKSA-N 0 3 235.331 2.116 40 0 BEABHN Cc1ccc(CN2CCC(O)CC2)cc1C ZINC000038539651 348703031 /nfs/dbraw/zinc/70/30/31/348703031.db2.gz NHYQSQBWDAWZHB-UHFFFAOYSA-N 0 3 219.328 2.260 40 0 BEABHN NCc1nccc2cc(Br)ccc21 ZINC000211652968 349278111 /nfs/dbraw/zinc/27/81/11/349278111.db2.gz USVSVHLWKWLLDQ-UHFFFAOYSA-N 0 3 237.100 2.456 40 0 BEABHN CC[C@](C)(C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022123486 350084553 /nfs/dbraw/zinc/08/45/53/350084553.db2.gz IMWNBBNBQVEZCR-NTZNESFSSA-N 0 3 227.348 2.306 40 0 BEABHN CCOc1ccccc1[C@@H](CN)N1CCCC1 ZINC000038827624 350323757 /nfs/dbraw/zinc/32/37/57/350323757.db2.gz UULLOOXUMWEQLK-CYBMUJFWSA-N 0 3 234.343 2.181 40 0 BEABHN Cc1c(Cl)cccc1CN1CC[C@@H](O)C1 ZINC000038538748 362959295 /nfs/dbraw/zinc/95/92/95/362959295.db2.gz XHGADBVJTZEVFK-LLVKDONJSA-N 0 3 225.719 2.215 40 0 BEABHN CN(C)[C@@H](CO)c1ccc(Br)cc1 ZINC000041289836 350619133 /nfs/dbraw/zinc/61/91/33/350619133.db2.gz OIJVEXUHXYKDPI-JTQLQIEISA-N 0 3 244.132 2.044 40 0 BEABHN CC(C)N1CCC[C@@H](c2nccnc2N(C)C)C1 ZINC000072348466 188132089 /nfs/dbraw/zinc/13/20/89/188132089.db2.gz PXJBQIKJYZCPNQ-GFCCVEGCSA-N 0 3 248.374 2.130 40 0 BEABHN c1ccc(CNCCO[C@@H]2CCCCO2)cc1 ZINC000077272575 353352958 /nfs/dbraw/zinc/35/29/58/353352958.db2.gz YUUJCVDCOIEXHN-CQSZACIVSA-N 0 3 235.327 2.319 40 0 in-vitro BEABHN CCOC(=O)c1cccc(CNC2CC2)c1 ZINC000685936902 538759439 /nfs/dbraw/zinc/75/94/39/538759439.db2.gz BXBRKQNAAGSYOA-UHFFFAOYSA-N 0 3 219.284 2.115 40 0 BEABHN c1cc([C@@H]2CCCN2C2CCCC2)n[nH]1 ZINC000205701302 368360002 /nfs/dbraw/zinc/36/00/02/368360002.db2.gz WFLZJWBFVGUTPQ-LBPRGKRZSA-N 0 3 205.305 2.489 40 0 BEABHN OCCc1cc([C@@H]2CCCN2C2CCCC2)[nH]n1 ZINC000257248460 183099972 /nfs/dbraw/zinc/09/99/72/183099972.db2.gz JDTIAEWUOLVKHU-AWEZNQCLSA-N 0 3 249.358 2.024 40 0 BEABHN OCc1cc([C@H]2CCCN2C2CCCCC2)[nH]n1 ZINC000072381180 183161727 /nfs/dbraw/zinc/16/17/27/183161727.db2.gz LYMITMWLUAOKLN-CQSZACIVSA-N 0 3 249.358 2.372 40 0 BEABHN OCc1cc([C@@H]2CCCN2C2CCCCC2)[nH]n1 ZINC000072381179 183161877 /nfs/dbraw/zinc/16/18/77/183161877.db2.gz LYMITMWLUAOKLN-AWEZNQCLSA-N 0 3 249.358 2.372 40 0 BEABHN c1cc(-c2noc([C@H]3CCCN3)n2)cs1 ZINC000036825894 183333719 /nfs/dbraw/zinc/33/37/19/183333719.db2.gz KHVSZAPJFWMKMR-MRVPVSSYSA-N 0 3 221.285 2.223 40 0 BEABHN c1cc(C2CCN(Cc3ccncc3)CC2)n[nH]1 ZINC000072351186 183338999 /nfs/dbraw/zinc/33/89/99/183338999.db2.gz ACFCSKJWRYYDAY-UHFFFAOYSA-N 0 3 242.326 2.184 40 0 BEABHN c1cc2c(s1)CCN[C@@H]2COc1ccncc1 ZINC000096526597 183358218 /nfs/dbraw/zinc/35/82/18/183358218.db2.gz LVYYJCCSTILEBP-GFCCVEGCSA-N 0 3 246.335 2.409 40 0 BEABHN c1cc([C@@H]2CCCCN2)n(C2CCOCC2)n1 ZINC000096509765 183361267 /nfs/dbraw/zinc/36/12/67/183361267.db2.gz LZNYQUBLQSZDNI-LBPRGKRZSA-N 0 3 235.331 2.049 40 0 BEABHN c1cc([C@H]2CCCCN2CC2CCOCC2)n[nH]1 ZINC000257290697 183362354 /nfs/dbraw/zinc/36/23/54/183362354.db2.gz QDZIVYFOCCMNDA-CQSZACIVSA-N 0 3 249.358 2.363 40 0 BEABHN CCCOc1ccc(CNCCOC)cc1 ZINC000020085563 169318718 /nfs/dbraw/zinc/31/87/18/169318718.db2.gz XJSMGWFXGTVHLS-UHFFFAOYSA-N 0 3 223.316 2.211 40 0 BEABHN CCC[C@@H](C(=O)OC)N1C[C@H](C)C[C@@H](C)C1 ZINC000022538688 169346291 /nfs/dbraw/zinc/34/62/91/169346291.db2.gz NPBBRGNFLTWNPV-UTUOFQBUSA-N 0 3 227.348 2.306 40 0 BEABHN CCC[C@H]1NCCN(C(=O)OC(C)(C)C)[C@H]1C ZINC000034781544 169540051 /nfs/dbraw/zinc/54/00/51/169540051.db2.gz OEBUSDBRXUSYID-WDEREUQCSA-N 0 3 242.363 2.384 40 0 BEABHN CN1CCC[C@@H](Cc2cncc(Cl)n2)C1 ZINC000072363346 383907289 /nfs/dbraw/zinc/90/72/89/383907289.db2.gz ROHMWWWYKSJYLU-VIFPVBQESA-N 0 3 225.723 2.014 40 0 BEABHN NCc1cccc(OC(F)(F)F)c1F ZINC000036533745 383903978 /nfs/dbraw/zinc/90/39/78/383903978.db2.gz LHGYLAHYSCRENL-UHFFFAOYSA-N 0 3 209.142 2.183 40 0 BEABHN CC(C)(C)OC(=O)c1sccc1CN ZINC000072266201 384008041 /nfs/dbraw/zinc/00/80/41/384008041.db2.gz WJGCUJNNRITMKZ-UHFFFAOYSA-N 0 3 213.302 2.162 40 0 BEABHN BrC1=C[C@@H]2CC=CC[C@H](C1)N2 ZINC000004993050 384093989 /nfs/dbraw/zinc/09/39/89/384093989.db2.gz ZBOJQGQSDVXMFH-DTWKUNHWSA-N 0 3 214.106 2.346 40 0 BEABHN NCc1cccc(N2CCCCCC2=O)c1 ZINC000070595828 384123580 /nfs/dbraw/zinc/12/35/80/384123580.db2.gz BNCFFJZHLZVPNA-UHFFFAOYSA-N 0 3 218.300 2.052 40 0 BEABHN Cc1ccc(CN(C(=O)[C@H](C)N)C(C)C)cc1 ZINC000079420314 384143241 /nfs/dbraw/zinc/14/32/41/384143241.db2.gz CQSXKBJNPFVALE-LBPRGKRZSA-N 0 3 234.343 2.079 40 0 BEABHN CCC[C@H](C(=O)OC)N1C[C@@H](C)C[C@H](C)C1 ZINC000036128010 384237285 /nfs/dbraw/zinc/23/72/85/384237285.db2.gz NPBBRGNFLTWNPV-SDDRHHMPSA-N 0 3 227.348 2.306 40 0 BEABHN CC(C)N1CCC[C@H](c2nccnc2N(C)C)C1 ZINC000072348465 384210902 /nfs/dbraw/zinc/21/09/02/384210902.db2.gz PXJBQIKJYZCPNQ-LBPRGKRZSA-N 0 3 248.374 2.130 40 0 BEABHN Cc1ccnc([C@@H]2CCCN2C2CCOCC2)n1 ZINC000072381930 384216669 /nfs/dbraw/zinc/21/66/69/384216669.db2.gz IUQYYZANMKKGEE-ZDUSSCGKSA-N 0 3 247.342 2.101 40 0 BEABHN NCc1cncn1Cc1ccccc1Cl ZINC000076672036 384261113 /nfs/dbraw/zinc/26/11/13/384261113.db2.gz SAUZYOBVMDTQEF-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN N[C@H]1CCCn2cc(-c3ccc(F)cc3)nc21 ZINC000076028297 384281367 /nfs/dbraw/zinc/28/13/67/384281367.db2.gz HBXAMQFTAKPACU-NSHDSACASA-N 0 3 231.274 2.483 40 0 BEABHN CC[C@@H](NC)c1cccc(OC)c1OC ZINC000084388797 384392898 /nfs/dbraw/zinc/39/28/98/384392898.db2.gz QZSCKQPPFMOERW-SNVBAGLBSA-N 0 3 209.289 2.374 40 0 BEABHN C[C@@H](O)[C@H](C)CCCCCC1C=CC(=O)O1 ZINC000077257508 384399829 /nfs/dbraw/zinc/39/98/29/384399829.db2.gz AEPMKZIOUKHDOO-IJLUTSLNSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN N[C@@H]1C=C(C(F)(F)F)NC=C1c1ccccc1 ZINC000101027454 384661701 /nfs/dbraw/zinc/66/17/01/384661701.db2.gz JJRBFERRYCUWKX-SNVBAGLBSA-N 0 3 240.228 2.404 40 0 BEABHN CC[C@@H](NC(=O)[C@@H](N)C(C)C)c1ccccc1 ZINC000051628314 384824573 /nfs/dbraw/zinc/82/45/73/384824573.db2.gz SJKGDKJVMHLPIT-OLZOCXBDSA-N 0 3 234.343 2.237 40 0 BEABHN Cc1cc(C2(O)CCN(C)CC2)ccc1F ZINC000055192421 384874506 /nfs/dbraw/zinc/87/45/06/384874506.db2.gz XOAAHNVXDIOCCP-UHFFFAOYSA-N 0 3 223.291 2.047 40 0 BEABHN CCOc1cc(Cl)c(CNC)cc1OC ZINC000095094952 384964191 /nfs/dbraw/zinc/96/41/91/384964191.db2.gz PYTMFPVAVDKGMG-UHFFFAOYSA-N 0 3 229.707 2.467 40 0 BEABHN CCN1CCC[C@H]1c1ccc(OC)nc1 ZINC000072211657 385070604 /nfs/dbraw/zinc/07/06/04/385070604.db2.gz RJRYROVQFOXEHQ-NSHDSACASA-N 0 3 206.289 2.247 40 0 BEABHN CC(C)N1CCC[C@H]1c1cccnc1N ZINC000072212418 385074284 /nfs/dbraw/zinc/07/42/84/385074284.db2.gz PZWDHBGYALOADY-NSHDSACASA-N 0 3 205.305 2.209 40 0 BEABHN CC(C)[C@@H](N)c1nc(-c2ccccc2F)n[nH]1 ZINC000095534759 385045229 /nfs/dbraw/zinc/04/52/29/385045229.db2.gz CKLVWBXYFGVGAD-SNVBAGLBSA-N 0 3 234.278 2.267 40 0 BEABHN CC(C)[C@@H]([NH3+])c1nnc(COc2ccccc2)[n-]1 ZINC000095534699 385046980 /nfs/dbraw/zinc/04/69/80/385046980.db2.gz FXSPSYILNYACKF-GFCCVEGCSA-N 0 3 246.314 2.040 40 0 BEABHN CC(C)[C@@H]([NH3+])c1nc(COc2ccccc2)n[n-]1 ZINC000095534699 385046983 /nfs/dbraw/zinc/04/69/83/385046983.db2.gz FXSPSYILNYACKF-GFCCVEGCSA-N 0 3 246.314 2.040 40 0 BEABHN CNc1cc(C)c([C@@H]2CCCN2C)cn1 ZINC000072219025 385104992 /nfs/dbraw/zinc/10/49/92/385104992.db2.gz KRQZAJVVAQLFEE-NSHDSACASA-N 0 3 205.305 2.198 40 0 BEABHN CC(C)Cn1c2ccncc2nc1[C@@H](C)N ZINC000096510507 385248435 /nfs/dbraw/zinc/24/84/35/385248435.db2.gz NGWGCAAUZTVXOA-SECBINFHSA-N 0 3 218.304 2.107 40 0 BEABHN CC(C)(C)CC(C)(C)NC(=O)CNC1CC1 ZINC000037395106 385642725 /nfs/dbraw/zinc/64/27/25/385642725.db2.gz OYKMFCUYOKDPAZ-UHFFFAOYSA-N 0 3 226.364 2.069 40 0 BEABHN CCCCCCNCc1cnc(NC)nc1 ZINC000062717449 385715317 /nfs/dbraw/zinc/71/53/17/385715317.db2.gz HLFJNEZAMWTSKB-UHFFFAOYSA-N 0 3 222.336 2.188 40 0 BEABHN c1sc([N-]c2cnccn2)nc1[C@H]1CCC[NH2+]1 ZINC000257302060 385760464 /nfs/dbraw/zinc/76/04/64/385760464.db2.gz SBFLAKYCOSPCOL-MRVPVSSYSA-N 0 3 247.327 2.101 40 0 BEABHN C[C@@H](NC[C@@H](N)c1ccccc1)c1nccs1 ZINC000080310468 386237283 /nfs/dbraw/zinc/23/72/83/386237283.db2.gz XRLVYKCVJQZARP-ZYHUDNBSSA-N 0 3 247.367 2.494 40 0 BEABHN CC(C)C[C@H](N)c1nc2ccccc2n1CCO ZINC000019734981 386377858 /nfs/dbraw/zinc/37/78/58/386377858.db2.gz HTEFSTNSHIIFFW-NSHDSACASA-N 0 3 247.342 2.075 40 0 BEABHN CC(C)n1nc(C(F)(F)F)c2c1CCNC2 ZINC000082810403 387388169 /nfs/dbraw/zinc/38/81/69/387388169.db2.gz AYRDAFUGDZFUML-UHFFFAOYSA-N 0 3 233.237 2.129 40 0 BEABHN CCCCCNCc1ccnn1CCF ZINC000256051968 387860888 /nfs/dbraw/zinc/86/08/88/387860888.db2.gz LHXAXVHNCHTGSN-UHFFFAOYSA-N 0 3 213.300 2.132 40 0 BEABHN O=C(Nc1ccccc1)[C@@H]1CCCCCN1 ZINC000080992913 135384750 /nfs/dbraw/zinc/38/47/50/135384750.db2.gz ZAVKTXQFZUTIQZ-LBPRGKRZSA-N 0 3 218.300 2.157 40 0 BEABHN CC(C)[C@@H](N)c1nc(-c2cccs2)n[nH]1 ZINC000054700169 398070725 /nfs/dbraw/zinc/07/07/25/398070725.db2.gz GPUFLMSTQAEFKW-MRVPVSSYSA-N 0 3 222.317 2.189 40 0 BEABHN CC(C)CNCc1cc(C(F)(F)F)n(C)n1 ZINC000256054624 167008776 /nfs/dbraw/zinc/00/87/76/167008776.db2.gz XBSITFGCLHMLBO-UHFFFAOYSA-N 0 3 235.253 2.185 40 0 BEABHN CCOC(=O)[C@H]1CC[C@H](c2ccccc2)NC1 ZINC000082299879 170280649 /nfs/dbraw/zinc/28/06/49/170280649.db2.gz VRIDQIGLSYHFCH-QWHCGFSZSA-N 0 3 233.311 2.290 40 0 BEABHN CCOCCCNCc1ccnn1[C@H](C)CC ZINC000256054957 170381263 /nfs/dbraw/zinc/38/12/63/170381263.db2.gz YMLGKAGLRWSHEF-GFCCVEGCSA-N 0 3 239.363 2.370 40 0 BEABHN C[C@H](NC[C@@H]1CCCO1)c1ccccc1N ZINC000225817072 322929666 /nfs/dbraw/zinc/92/96/66/322929666.db2.gz HSDABBKNINJUIG-QWRGUYRKSA-N 0 3 220.316 2.098 40 0 BEABHN CN1CCCC[C@H]1c1ccc(-n2ccnc2)nc1 ZINC000072386560 173010092 /nfs/dbraw/zinc/01/00/92/173010092.db2.gz RGXXBCYZOKBQQT-ZDUSSCGKSA-N 0 3 242.326 2.424 40 0 BEABHN CN1CC[C@H](c2nnc(-c3ccccc3)o2)C1 ZINC000049169317 173157644 /nfs/dbraw/zinc/15/76/44/173157644.db2.gz IOJODJGZUCNESL-NSHDSACASA-N 0 3 229.283 2.156 40 0 biogenic,in-vitro BEABHN CNC(=O)c1ccc(CN2CCC(C)CC2)cc1 ZINC000038832109 173310524 /nfs/dbraw/zinc/31/05/24/173310524.db2.gz RVRJKPLQJNGCME-UHFFFAOYSA-N 0 3 246.354 2.278 40 0 BEABHN COCCNCc1cccn1-c1ccc(F)cc1 ZINC000223683883 174335390 /nfs/dbraw/zinc/33/53/90/174335390.db2.gz MAOASTXJZKGWSS-UHFFFAOYSA-N 0 3 248.301 2.352 40 0 BEABHN COCCN[C@H](C)c1ccn(C(C)C)c1 ZINC000078406139 174339825 /nfs/dbraw/zinc/33/98/25/174339825.db2.gz GLPMTPDWZPYYGF-LLVKDONJSA-N 0 3 210.321 2.366 40 0 BEABHN COc1ccc(C)cc1CNC[C@@H]1CCCO1 ZINC000035161739 175075815 /nfs/dbraw/zinc/07/58/15/175075815.db2.gz IZIWMECMESLAIK-ZDUSSCGKSA-N 0 3 235.327 2.272 40 0 BEABHN COc1ccc([C@@H](N)c2cccnc2)cc1 ZINC000008699685 175180197 /nfs/dbraw/zinc/18/01/97/175180197.db2.gz XUKDXAGGXGAMBG-CYBMUJFWSA-N 0 3 214.268 2.138 40 0 BEABHN COc1cccc(-c2nc(CN)cs2)c1 ZINC000020438871 175236229 /nfs/dbraw/zinc/23/62/29/175236229.db2.gz SERJPGQOSJQHHC-UHFFFAOYSA-N 0 3 220.297 2.277 40 0 BEABHN COc1cccc(-c2noc([C@@H]3CCCN3)n2)c1 ZINC000035318030 175238808 /nfs/dbraw/zinc/23/88/08/175238808.db2.gz BSSXKELSYVNJAA-NSHDSACASA-N 0 3 245.282 2.170 40 0 BEABHN COc1ccccc1[C@H](CN)OC(C)C ZINC000043099592 175353378 /nfs/dbraw/zinc/35/33/78/175353378.db2.gz OTFBILKLUKSVON-LBPRGKRZSA-N 0 3 209.289 2.120 40 0 BEABHN CC(C)Cn1c(C(C)C)ccc(CN)c1=O ZINC000062198880 323090904 /nfs/dbraw/zinc/09/09/04/323090904.db2.gz GJKTWONJHHCJLM-UHFFFAOYSA-N 0 3 222.332 2.086 40 0 BEABHN CCCCNCc1ccnn1CC(F)(F)F ZINC000256049465 490150078 /nfs/dbraw/zinc/15/00/78/490150078.db2.gz ABBDPLARCYDVHR-UHFFFAOYSA-N 0 3 235.253 2.335 40 0 BEABHN NNc1cccc(C(Cl)(Cl)Cl)n1 ZINC000199546499 527284001 /nfs/dbraw/zinc/28/40/01/527284001.db2.gz IIIRBSFYVRXILV-UHFFFAOYSA-N 0 3 226.494 2.194 40 0 BEABHN CN1CCC(C(=O)NC2CCCCCC2)CC1 ZINC000074713290 592308041 /nfs/dbraw/zinc/30/80/41/592308041.db2.gz DLTCIUXPGCJBBU-UHFFFAOYSA-N 0 3 238.375 2.167 40 0 BEABHN Cc1cc(=O)[n-]c([C@@H]2CCC[N@@H+](C(C)C)C2)n1 ZINC000072348456 178203929 /nfs/dbraw/zinc/20/39/29/178203929.db2.gz FCNWSZJQZWTJKE-LLVKDONJSA-N 0 3 235.331 2.078 40 0 BEABHN Cc1cc(=O)[n-]c([C@@H]2CCC[N@H+](C(C)C)C2)n1 ZINC000072348456 178203933 /nfs/dbraw/zinc/20/39/33/178203933.db2.gz FCNWSZJQZWTJKE-LLVKDONJSA-N 0 3 235.331 2.078 40 0 BEABHN Cc1ccc(-c2nc(C)cc(NN)n2)cc1 ZINC000008731092 178332986 /nfs/dbraw/zinc/33/29/86/178332986.db2.gz KAGKUIXYISYPGO-UHFFFAOYSA-N 0 3 214.272 2.046 40 0 BEABHN CN(C)[C@@H](CO)c1cccc(C(F)(F)F)c1 ZINC000070453049 259313556 /nfs/dbraw/zinc/31/35/56/259313556.db2.gz GKYFBEWQEJXFCM-JTQLQIEISA-N 0 3 233.233 2.300 40 0 BEABHN O=C(c1ccccc1)N1CCN[C@H]2CCCC[C@H]21 ZINC000072210178 259316361 /nfs/dbraw/zinc/31/63/61/259316361.db2.gz YKGRKMSDSHKIMV-UONOGXRCSA-N 0 3 244.338 2.043 40 0 BEABHN CCOc1ccc([C@H]2CCCN2C)cn1 ZINC000072211765 259317585 /nfs/dbraw/zinc/31/75/85/259317585.db2.gz VXSBBWMXJVGDCY-LLVKDONJSA-N 0 3 206.289 2.247 40 0 BEABHN CC(C)C(=O)[C@H](CCN(C)C)c1ccncc1 ZINC000002045655 342715367 /nfs/dbraw/zinc/71/53/67/342715367.db2.gz BSSNGXCXABKDEC-CYBMUJFWSA-N 0 3 234.343 2.342 40 0 BEABHN COc1ncc([C@H](N)c2ccccc2)cc1C ZINC000072221948 259320253 /nfs/dbraw/zinc/32/02/53/259320253.db2.gz AZSWCVRZGHFZHZ-CYBMUJFWSA-N 0 3 228.295 2.447 40 0 BEABHN CN1CCC(C(=O)c2ccccc2)CC1 ZINC000006920614 342786313 /nfs/dbraw/zinc/78/63/13/342786313.db2.gz RPLQRYXJBIJBFR-UHFFFAOYSA-N 0 3 203.285 2.211 40 0 BEABHN CN(C)[C@@H](CN)c1ccc(Cl)c(F)c1 ZINC000043390182 342793749 /nfs/dbraw/zinc/79/37/49/342793749.db2.gz BLNVVRGLGBAEKX-JTQLQIEISA-N 0 3 216.687 2.041 40 0 BEABHN C[C@@H](O)CNCc1cccc(Cl)c1Cl ZINC000008535099 342800149 /nfs/dbraw/zinc/80/01/49/342800149.db2.gz JOMSJONIBQHODE-SSDOTTSWSA-N 0 3 234.126 2.464 40 0 BEABHN COc1ccccc1NC(=O)[C@@H]1CCCCCN1 ZINC000080993099 259323438 /nfs/dbraw/zinc/32/34/38/259323438.db2.gz XIAIINJVQDMPDU-LBPRGKRZSA-N 0 3 248.326 2.166 40 0 BEABHN CC(C)C[C@@H](N)c1nc2cccnc2n1C ZINC000082583469 259323276 /nfs/dbraw/zinc/32/32/76/259323276.db2.gz AWFXCSLZJSLHNV-SECBINFHSA-N 0 3 218.304 2.014 40 0 BEABHN COC(=O)[C@@H](C)CN[C@H](C)c1ccccc1 ZINC000035133482 343285747 /nfs/dbraw/zinc/28/57/47/343285747.db2.gz KIJCPIKSICZNKI-WDEREUQCSA-N 0 3 221.300 2.146 40 0 BEABHN N[C@@H](CCc1ccccc1)c1cnccn1 ZINC000037467150 343346331 /nfs/dbraw/zinc/34/63/31/343346331.db2.gz BLOQFLXXPMGPFN-LBPRGKRZSA-N 0 3 213.284 2.109 40 0 BEABHN C[C@@H](O)[C@@H](C)CCCCCC1C=CC(=O)O1 ZINC000014490836 347025463 /nfs/dbraw/zinc/02/54/63/347025463.db2.gz AEPMKZIOUKHDOO-TUAOUCFPSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN CCNc1ccc([C@H]2CCCN2C)cn1 ZINC000039039606 323090936 /nfs/dbraw/zinc/09/09/36/323090936.db2.gz AIVCGSKEACPYBS-LLVKDONJSA-N 0 3 205.305 2.280 40 0 BEABHN OCc1ccc([C@@H]2NCCc3ccccc32)cc1 ZINC000083693664 345919594 /nfs/dbraw/zinc/91/95/94/345919594.db2.gz OZHONUGJWHPOHV-INIZCTEOSA-N 0 3 239.318 2.414 40 0 BEABHN Cc1cccc(C)c1NC(=O)[C@@H](C)NC1CC1 ZINC000064875582 179042578 /nfs/dbraw/zinc/04/25/78/179042578.db2.gz KEJXOCOYNANZNH-LLVKDONJSA-N 0 3 232.327 2.382 40 0 BEABHN CCC[C@]12CCC(=O)N1[C@H]1CCCC[C@@H]1N2 ZINC000009937028 346746295 /nfs/dbraw/zinc/74/62/95/346746295.db2.gz HFBNSQOMCGXKBX-GMXVVIOVSA-N 0 3 222.332 2.020 40 0 BEABHN Cc1cccc(OC[C@@H](O)CN2CCCCC2)c1 ZINC000000895922 179170953 /nfs/dbraw/zinc/17/09/53/179170953.db2.gz UNJVLELDYUHSIM-AWEZNQCLSA-N 0 3 249.354 2.221 40 0 BEABHN CCCC[C@@H](CC)C(=O)N1CCCNCC1 ZINC000020481611 347518372 /nfs/dbraw/zinc/51/83/72/347518372.db2.gz VGDCTWFMINIRDW-GFCCVEGCSA-N 0 3 226.364 2.025 40 0 BEABHN O=C(CNC1CC1)Nc1ccc(F)c(Cl)c1 ZINC000037386646 348410657 /nfs/dbraw/zinc/41/06/57/348410657.db2.gz UZVGOVXEECSCMK-UHFFFAOYSA-N 0 3 242.681 2.170 40 0 BEABHN Cn1cc(-c2ccc([C@@H]3CCCCN3)cn2)cn1 ZINC000205677044 348572514 /nfs/dbraw/zinc/57/25/14/348572514.db2.gz RZUNFFQPLXSZQV-ZDUSSCGKSA-N 0 3 242.326 2.297 40 0 BEABHN c1cc([C@H]2CCN(Cc3ccsc3)C2)n[nH]1 ZINC000205688206 348575456 /nfs/dbraw/zinc/57/54/56/348575456.db2.gz MPLYQCLZURYFKK-NSHDSACASA-N 0 3 233.340 2.461 40 0 BEABHN CNc1ncc(CNCCC2=CCCCC2)cn1 ZINC000062717486 259407282 /nfs/dbraw/zinc/40/72/82/259407282.db2.gz MRBVHDIXJNRIEC-UHFFFAOYSA-N 0 3 246.358 2.498 40 0 BEABHN Clc1ccc([C@@H]2CNCCN2)c(Cl)c1 ZINC000038531984 180584279 /nfs/dbraw/zinc/58/42/79/180584279.db2.gz JXVBZOZKDYDRMX-JTQLQIEISA-N 0 3 231.126 2.227 40 0 BEABHN c1csc(-c2nnc([C@H]3CCCN3)o2)c1 ZINC000032013846 352735777 /nfs/dbraw/zinc/73/57/77/352735777.db2.gz DMWCSJHGMWSKQJ-SSDOTTSWSA-N 0 3 221.285 2.223 40 0 BEABHN CN1CCC[C@@H](CNC(=O)Nc2ccccc2)C1 ZINC000009876657 188104341 /nfs/dbraw/zinc/10/43/41/188104341.db2.gz SFBVGSDVKVREGX-LBPRGKRZSA-N 0 3 247.342 2.150 40 0 BEABHN NC[C@H](F)c1ccc(Br)cc1 ZINC000211948216 356320175 /nfs/dbraw/zinc/32/01/75/356320175.db2.gz BANSITREVGYIDM-QMMMGPOBSA-N 0 3 218.069 2.418 40 0 BEABHN CCOC(=O)[C@@H]1CCN[C@H]1c1ccccc1F ZINC000257197795 370682304 /nfs/dbraw/zinc/68/23/04/370682304.db2.gz JMCPIUDWVVPLKP-PWSUYJOCSA-N 0 3 237.274 2.039 40 0 BEABHN FC(F)(F)c1ccccc1C[C@H]1CNCCO1 ZINC000116503470 370793391 /nfs/dbraw/zinc/79/33/91/370793391.db2.gz NQQMONYJRRXYEH-JTQLQIEISA-N 0 3 245.244 2.236 40 0 BEABHN NCc1c(Br)sc2c1CCC2 ZINC000132835023 181472805 /nfs/dbraw/zinc/47/28/05/181472805.db2.gz ADSMJBCHSYKWKM-UHFFFAOYSA-N 0 3 232.146 2.458 40 0 BEABHN OC[C@H](c1cccs1)N1CCCCC1 ZINC000041225794 183145627 /nfs/dbraw/zinc/14/56/27/183145627.db2.gz LTTIPDXODVYECM-SNVBAGLBSA-N 0 3 211.330 2.267 40 0 BEABHN NCc1cn(-c2ccc(F)c(Cl)c2)cn1 ZINC000082540315 384258071 /nfs/dbraw/zinc/25/80/71/384258071.db2.gz LRRVLHBXLJXYKK-UHFFFAOYSA-N 0 3 225.654 2.124 40 0 BEABHN CN1CCC(O)(c2cc(F)c(F)c(F)c2)CC1 ZINC000079030463 384264912 /nfs/dbraw/zinc/26/49/12/384264912.db2.gz HKAAGGUOMNDBNX-UHFFFAOYSA-N 0 3 245.244 2.017 40 0 BEABHN COc1c(C)cc(C2(O)CCN(C)CC2)cc1C ZINC000079030411 384265749 /nfs/dbraw/zinc/26/57/49/384265749.db2.gz UXVPMFIDGADOSK-UHFFFAOYSA-N 0 3 249.354 2.225 40 0 BEABHN CC[C@H](NC)c1cccc(OC)c1OC ZINC000084388795 384391728 /nfs/dbraw/zinc/39/17/28/384391728.db2.gz QZSCKQPPFMOERW-JTQLQIEISA-N 0 3 209.289 2.374 40 0 BEABHN C[C@@H]1NCCc2cc3c(cc21)OCCCO3 ZINC000017043813 384480140 /nfs/dbraw/zinc/48/01/40/384480140.db2.gz QUYZCGGLMLPAJR-VIFPVBQESA-N 0 3 219.284 2.055 40 0 BEABHN N[C@H]1C=C(C(F)(F)F)NC=C1c1ccccc1 ZINC000101027453 384660709 /nfs/dbraw/zinc/66/07/09/384660709.db2.gz JJRBFERRYCUWKX-JTQLQIEISA-N 0 3 240.228 2.404 40 0 BEABHN NCc1nc2ccc(C(F)(F)F)cc2[nH]1 ZINC000062152752 384767053 /nfs/dbraw/zinc/76/70/53/384767053.db2.gz GBCHBEUIOXYVEW-UHFFFAOYSA-N 0 3 215.178 2.040 40 0 BEABHN CCc1ccc(C2(O)CCN(C)CC2)cc1 ZINC000053296671 384783600 /nfs/dbraw/zinc/78/36/00/384783600.db2.gz BFCLWPXEIBYUFG-UHFFFAOYSA-N 0 3 219.328 2.162 40 0 BEABHN CCO[C@H](CNC)c1c(F)cccc1F ZINC000062711596 384844376 /nfs/dbraw/zinc/84/43/76/384844376.db2.gz JBBIAFKKCXPUAK-SNVBAGLBSA-N 0 3 215.243 2.262 40 0 BEABHN CCOc1ccc([C@@H]2CCCCN2)cn1 ZINC000072211791 385070384 /nfs/dbraw/zinc/07/03/84/385070384.db2.gz MUIOATMAWURDAO-NSHDSACASA-N 0 3 206.289 2.295 40 0 BEABHN CCN1CCC[C@H]1c1cccnc1OC ZINC000072211713 385070916 /nfs/dbraw/zinc/07/09/16/385070916.db2.gz CSSGRURCIRLJAR-NSHDSACASA-N 0 3 206.289 2.247 40 0 BEABHN CCOc1ccc([C@H]2CCCCN2)cn1 ZINC000072211792 385071531 /nfs/dbraw/zinc/07/15/31/385071531.db2.gz MUIOATMAWURDAO-LLVKDONJSA-N 0 3 206.289 2.295 40 0 BEABHN COc1ccc([C@@H]2CCCCN2C)cn1 ZINC000072211678 385072301 /nfs/dbraw/zinc/07/23/01/385072301.db2.gz FWFQSNCGOZDMOU-NSHDSACASA-N 0 3 206.289 2.247 40 0 BEABHN CCN1CCCC[C@H]1c1ccc(N)nc1 ZINC000072212377 385074947 /nfs/dbraw/zinc/07/49/47/385074947.db2.gz JXUSSEFDMWGBEN-NSHDSACASA-N 0 3 205.305 2.211 40 0 BEABHN CC(C)N1CCC[C@@H]1c1cccnc1N ZINC000072212417 385075835 /nfs/dbraw/zinc/07/58/35/385075835.db2.gz PZWDHBGYALOADY-LLVKDONJSA-N 0 3 205.305 2.209 40 0 BEABHN CCOc1ncccc1[C@@H]1CCCCN1 ZINC000072211851 385076723 /nfs/dbraw/zinc/07/67/23/385076723.db2.gz PSKVIWVRHQYDEN-NSHDSACASA-N 0 3 206.289 2.295 40 0 BEABHN CN(C)c1ccc([C@H]2CCCCN2C)cn1 ZINC000072212610 385079876 /nfs/dbraw/zinc/07/98/76/385079876.db2.gz BXPINGFIPDUQQY-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN CC(C)Cc1nc([C@H](N)c2ccccc2)n[nH]1 ZINC000095533472 385033618 /nfs/dbraw/zinc/03/36/18/385033618.db2.gz ANOIEMPWNNMUSG-GFCCVEGCSA-N 0 3 230.315 2.051 40 0 BEABHN Cc1occc1-c1n[nH]c([C@@H](N)C(C)C)n1 ZINC000095534727 385046890 /nfs/dbraw/zinc/04/68/90/385046890.db2.gz HUDZIHOBHVNLIH-VIFPVBQESA-N 0 3 220.276 2.029 40 0 BEABHN Cc1cc(OCc2ccccc2)ncc1CN ZINC000072223418 385112481 /nfs/dbraw/zinc/11/24/81/385112481.db2.gz DCJAKYNORIQKGY-UHFFFAOYSA-N 0 3 228.295 2.428 40 0 BEABHN COc1ccc([C@@H](N)c2ccccc2)c(C)n1 ZINC000072224030 385116096 /nfs/dbraw/zinc/11/60/96/385116096.db2.gz CCOYMWWETDIYPC-AWEZNQCLSA-N 0 3 228.295 2.447 40 0 BEABHN Cc1cc([C@H]2CCCN2C)cnc1N(C)C ZINC000072218606 385100919 /nfs/dbraw/zinc/10/09/19/385100919.db2.gz UNPPCLUUMQTOMA-GFCCVEGCSA-N 0 3 219.332 2.223 40 0 BEABHN CNc1ccc([C@@H]2CCCN2C)c(C)n1 ZINC000072219085 385104061 /nfs/dbraw/zinc/10/40/61/385104061.db2.gz FNBBUAFVDRBJTA-NSHDSACASA-N 0 3 205.305 2.198 40 0 BEABHN CC(C)c1nccn1[C@@H]1CCCN(C[C@@H]2CO2)C1 ZINC000096510525 385249923 /nfs/dbraw/zinc/24/99/23/385249923.db2.gz DZALLZYRMODTAK-CHWSQXEVSA-N 0 3 249.358 2.042 40 0 BEABHN Nc1ccccc1OC1CCN(C2CC2)CC1 ZINC000096526677 385280575 /nfs/dbraw/zinc/28/05/75/385280575.db2.gz KBMLNFOSTKBRMR-UHFFFAOYSA-N 0 3 232.327 2.274 40 0 BEABHN Nc1nc2nc([C@@H]3CCCCN3)ccc2s1 ZINC000257198017 385752447 /nfs/dbraw/zinc/75/24/47/385752447.db2.gz QISLSIFHCWIKJL-ZETCQYMHSA-N 0 3 234.328 2.088 40 0 BEABHN Cc1ccnc([C@@H]2CCCN(C(C)C)C2)n1 ZINC000257288414 385762063 /nfs/dbraw/zinc/76/20/63/385762063.db2.gz PUBYBIWMKZJSQV-GFCCVEGCSA-N 0 3 219.332 2.373 40 0 BEABHN Cc1ccc(O)c(C)c1NC(=O)[C@@H]1CCCCN1 ZINC000077287193 386163023 /nfs/dbraw/zinc/16/30/23/386163023.db2.gz CVZXIWSYOWTQAS-NSHDSACASA-N 0 3 248.326 2.090 40 0 in-vitro BEABHN CC(C)Cc1ccc(CNC[C@@H]2CCCO2)[nH]1 ZINC000226019901 386232088 /nfs/dbraw/zinc/23/20/88/386232088.db2.gz VVMIXLJKIGWEKT-AWEZNQCLSA-N 0 3 236.359 2.482 40 0 BEABHN CC(C)C(=O)N1C[C@@H](N(C)C)Cc2ccccc21 ZINC000067209471 387096171 /nfs/dbraw/zinc/09/61/71/387096171.db2.gz CBXDPKOKEXEVSD-ZDUSSCGKSA-N 0 3 246.354 2.162 40 0 BEABHN CC[C@@H](C)n1nccc1CNC[C@@H]1CCCO1 ZINC000256051102 387858543 /nfs/dbraw/zinc/85/85/43/387858543.db2.gz HSCYJSXBRXJCHC-YPMHNXCESA-N 0 3 237.347 2.123 40 0 BEABHN CC[C@H](C)n1nccc1CNC[C@H]1CCCO1 ZINC000256051101 387858681 /nfs/dbraw/zinc/85/86/81/387858681.db2.gz HSCYJSXBRXJCHC-WCQYABFASA-N 0 3 237.347 2.123 40 0 BEABHN CCCCNCc1cnn(C)c1C(F)(F)F ZINC000256052244 387860825 /nfs/dbraw/zinc/86/08/25/387860825.db2.gz MNRGCSGCJBZDAM-UHFFFAOYSA-N 0 3 235.253 2.329 40 0 BEABHN CN[C@H](CN)c1ccc(Cl)cc1Cl ZINC000050269855 387954208 /nfs/dbraw/zinc/95/42/08/387954208.db2.gz ZNSDEAVRHBLAGK-SECBINFHSA-N 0 3 219.115 2.213 40 0 BEABHN CN(C)[C@@H](CO)c1ccc(C(F)(F)F)cc1 ZINC000070453068 388729518 /nfs/dbraw/zinc/72/95/18/388729518.db2.gz NXQGKXXONBHCTQ-JTQLQIEISA-N 0 3 233.233 2.300 40 0 BEABHN Cc1ccc([C@H](N)c2nc(C(C)(C)C)n[nH]2)cc1 ZINC000095534160 388777801 /nfs/dbraw/zinc/77/78/01/388777801.db2.gz NVGQFMUAZVVRDI-NSHDSACASA-N 0 3 244.342 2.459 40 0 BEABHN Cc1ccc([C@H](N)c2nnc(C(C)(C)C)[nH]2)cc1 ZINC000095534160 388777805 /nfs/dbraw/zinc/77/78/05/388777805.db2.gz NVGQFMUAZVVRDI-NSHDSACASA-N 0 3 244.342 2.459 40 0 BEABHN Cc1ccc([C@H](N)c2n[nH]c(C(C)(C)C)n2)cc1 ZINC000095534160 388777809 /nfs/dbraw/zinc/77/78/09/388777809.db2.gz NVGQFMUAZVVRDI-NSHDSACASA-N 0 3 244.342 2.459 40 0 BEABHN NC[C@H](c1cc(F)ccc1F)N1CCCC1 ZINC000037233433 397990718 /nfs/dbraw/zinc/99/07/18/397990718.db2.gz CLYKXGWKSBKPPK-GFCCVEGCSA-N 0 3 226.270 2.060 40 0 BEABHN NC[C@@H](c1cc(F)ccc1F)N1CCCC1 ZINC000037233435 397990985 /nfs/dbraw/zinc/99/09/85/397990985.db2.gz CLYKXGWKSBKPPK-LBPRGKRZSA-N 0 3 226.270 2.060 40 0 BEABHN CC(C)OC[C@H]1NCCc2sccc21 ZINC000096526588 167272576 /nfs/dbraw/zinc/27/25/76/167272576.db2.gz HNOFBYREPLZIIG-SNVBAGLBSA-N 0 3 211.330 2.360 40 0 BEABHN CCNCc1cc(C2CC2)nn1C(C)C ZINC000256051807 170125214 /nfs/dbraw/zinc/12/52/14/170125214.db2.gz KOCCVXISABOQFM-UHFFFAOYSA-N 0 3 207.321 2.451 40 0 BEABHN CCN[C@@H](C)C(=O)c1ccc(C)cc1C ZINC000041609505 170138481 /nfs/dbraw/zinc/13/84/81/170138481.db2.gz SJPGBKUKQFPPPH-NSHDSACASA-N 0 3 205.301 2.484 40 0 in-vitro BEABHN CCOC(C)(OCC)[C@@H](N)c1ccccc1 ZINC000001600605 170314998 /nfs/dbraw/zinc/31/49/98/170314998.db2.gz ZFKGUCWEEBUBET-LBPRGKRZSA-N 0 3 223.316 2.476 40 0 BEABHN CCOCCCNCc1cn(C(C)C)nc1C ZINC000256052847 170381876 /nfs/dbraw/zinc/38/18/76/170381876.db2.gz OXADJLQDLPYTLE-UHFFFAOYSA-N 0 3 239.363 2.289 40 0 BEABHN CN1CC2(CCN(C)CC2)c2cccc(F)c21 ZINC000096261775 173002156 /nfs/dbraw/zinc/00/21/56/173002156.db2.gz SVLYNGBXNXWHHH-UHFFFAOYSA-N 0 3 234.318 2.239 40 0 BEABHN CN1CCCN(C(=S)Nc2ccccc2)CC1 ZINC000000097838 173013405 /nfs/dbraw/zinc/01/34/05/173013405.db2.gz PGVMVHWHRGEMRC-UHFFFAOYSA-N 0 3 249.383 2.021 40 0 BEABHN CN1CCC[C@H](C(=O)Nc2ccccc2F)C1 ZINC000082324146 173037978 /nfs/dbraw/zinc/03/79/78/173037978.db2.gz AQSPRKBXNJCRDX-JTQLQIEISA-N 0 3 236.290 2.106 40 0 BEABHN CN1CCC[C@H]1c1cccc(N2CCCC2)n1 ZINC000072386404 173058472 /nfs/dbraw/zinc/05/84/72/173058472.db2.gz ITBAWELFJHINFA-ZDUSSCGKSA-N 0 3 231.343 2.449 40 0 BEABHN COc1cccc(-c2nnc([C@H]3CCCN3)o2)c1 ZINC000032102021 175237225 /nfs/dbraw/zinc/23/72/25/175237225.db2.gz XDWNODSJRMKTAN-LLVKDONJSA-N 0 3 245.282 2.170 40 0 BEABHN COc1cccc(CN2CCCC2)c1OC ZINC000006248766 175256946 /nfs/dbraw/zinc/25/69/46/175256946.db2.gz GJTXGUHDXBKTNT-UHFFFAOYSA-N 0 3 221.300 2.300 40 0 BEABHN COc1cccc(CN2CC[C@]3(CCCO3)C2)c1 ZINC000096051026 175259845 /nfs/dbraw/zinc/25/98/45/175259845.db2.gz URFXVJJRVFWPJS-OAHLLOKOSA-N 0 3 247.338 2.450 40 0 BEABHN COc1ccccc1-c1nnc([C@@H]2CCCN2)o1 ZINC000032102015 175312093 /nfs/dbraw/zinc/31/20/93/175312093.db2.gz APOUTMYOUATGKW-JTQLQIEISA-N 0 3 245.282 2.170 40 0 BEABHN C[C@H]1CC(C)(C)N[C@@H]([C@@H]2CCC=CO2)O1 ZINC000004803878 177064133 /nfs/dbraw/zinc/06/41/33/177064133.db2.gz WEKSFFIEUWLTHJ-GARJFASQSA-N 0 3 211.305 2.182 40 0 BEABHN C[C@H]1CCCN(CN2CCC[C@H](C)C2)C1 ZINC000019321099 177100283 /nfs/dbraw/zinc/10/02/83/177100283.db2.gz KLFHRQOZJWCFOI-STQMWFEESA-N 0 3 210.365 2.408 40 0 BEABHN Cc1ccc([C@H](CN)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000022166916 487970398 /nfs/dbraw/zinc/97/03/98/487970398.db2.gz JIDRSRYRCNYOIG-GUTXKFCHSA-N 0 3 248.370 2.104 40 0 BEABHN CC(C)Cn1cc([C@H]2CCCCN2)cn1 ZINC000225775452 519515104 /nfs/dbraw/zinc/51/51/04/519515104.db2.gz KYEMTMCELROSOM-GFCCVEGCSA-N 0 3 207.321 2.354 40 0 BEABHN CCn1ccc(CNCCc2ccccc2)n1 ZINC000002536465 523494778 /nfs/dbraw/zinc/49/47/78/523494778.db2.gz USLRAZKYCFNNLD-UHFFFAOYSA-N 0 3 229.327 2.235 40 0 BEABHN Fc1cccc(-c2nnc([C@H]3CCCN3)o2)c1 ZINC000039956189 526380976 /nfs/dbraw/zinc/38/09/76/526380976.db2.gz QUSCFOOCOBSXCL-SNVBAGLBSA-N 0 3 233.246 2.300 40 0 BEABHN Cc1nc(N2CCNCC2)c2ccccc2c1C ZINC000225747948 526969590 /nfs/dbraw/zinc/96/95/90/526969590.db2.gz ALUAQVQXKDRLRA-UHFFFAOYSA-N 0 3 241.338 2.261 40 0 BEABHN NCc1cc2cccc(F)c2nc1Cl ZINC000258056826 585021744 /nfs/dbraw/zinc/02/17/44/585021744.db2.gz KIFLHKYFPWTWCK-UHFFFAOYSA-N 0 3 210.639 2.486 40 0 BEABHN CCN1CCC[C@@H](c2nc(C)cc(NC)n2)C1 ZINC000072361103 343980025 /nfs/dbraw/zinc/98/00/25/343980025.db2.gz MGQWTALZDBSPBV-LLVKDONJSA-N 0 3 234.347 2.026 40 0 BEABHN Cc1ccc(-c2nnc([C@@H]3CCCN3)o2)cc1 ZINC000032015758 178340408 /nfs/dbraw/zinc/34/04/08/178340408.db2.gz GLCXWHDXVJLBSR-NSHDSACASA-N 0 3 229.283 2.470 40 0 BEABHN CCC(CC)N1CCN(Cc2ccncc2)CC1 ZINC000019361970 168375430 /nfs/dbraw/zinc/37/54/30/168375430.db2.gz LVDXKNPIUHJCGF-UHFFFAOYSA-N 0 3 247.386 2.388 40 0 BEABHN CCOC(=O)C[C@H](NC)c1ccc(C)cc1 ZINC000072210276 259316635 /nfs/dbraw/zinc/31/66/35/259316635.db2.gz GXTNBUZNTJFFKS-LBPRGKRZSA-N 0 3 221.300 2.209 40 0 BEABHN CCN(CC)CCOC(=O)Cc1ccccc1 ZINC000001649117 342707167 /nfs/dbraw/zinc/70/71/67/342707167.db2.gz RWVYTYAOLUZVRV-UHFFFAOYSA-N 0 3 235.327 2.114 40 0 BEABHN CCCC(=O)[C@@H](CCN(C)C)c1ccccn1 ZINC000001675591 342708347 /nfs/dbraw/zinc/70/83/47/342708347.db2.gz SOSGINVUTGVQHI-LBPRGKRZSA-N 0 3 234.343 2.486 40 0 BEABHN CCCCCN1CCC[C@H](OC(=O)N(C)C)C1 ZINC000001731651 342711686 /nfs/dbraw/zinc/71/16/86/342711686.db2.gz JCVNEDPQGZFHAT-LBPRGKRZSA-N 0 3 242.363 2.339 40 0 BEABHN Cc1cc([C@@H]2CCCCN2C)cnc1N ZINC000072218454 259318504 /nfs/dbraw/zinc/31/85/04/259318504.db2.gz YFECOKMUPBSPOH-NSHDSACASA-N 0 3 205.305 2.129 40 0 BEABHN CC[C@H]1c2cc(OC)c(O)cc2CCN1C ZINC000003847423 342738177 /nfs/dbraw/zinc/73/81/77/342738177.db2.gz CZISOUSQPMDBJE-NSHDSACASA-N 0 3 221.300 2.340 40 0 BEABHN COC(CN[C@H](C)c1c[nH]c2ccccc21)OC ZINC000003847519 342738220 /nfs/dbraw/zinc/73/82/20/342738220.db2.gz YCVXYHZKRMVTII-SNVBAGLBSA-N 0 3 248.326 2.437 40 0 BEABHN CN(C)[C@H](CN)c1ccc(Cl)c(F)c1 ZINC000043390184 342793673 /nfs/dbraw/zinc/79/36/73/342793673.db2.gz BLNVVRGLGBAEKX-SNVBAGLBSA-N 0 3 216.687 2.041 40 0 BEABHN Cc1cc([C@H](N)c2ccccc2)c[nH]c1=O ZINC000072222723 259320920 /nfs/dbraw/zinc/32/09/20/259320920.db2.gz YZDDVINNUUKRHQ-GFCCVEGCSA-N 0 3 214.268 2.144 40 0 BEABHN COc1ccc([C@H](N)c2ccccc2)cn1 ZINC000072225052 259321668 /nfs/dbraw/zinc/32/16/68/259321668.db2.gz YIABPMUKUGXYDM-CYBMUJFWSA-N 0 3 214.268 2.138 40 0 BEABHN CCN(CC)CCOc1cccc(C=O)c1 ZINC000009261363 342888677 /nfs/dbraw/zinc/88/86/77/342888677.db2.gz ZTYOHCWQWNLXTD-UHFFFAOYSA-N 0 3 221.300 2.220 40 0 BEABHN COc1ccc([C@@H](N)c2ccccc2)cn1 ZINC000072225053 259332538 /nfs/dbraw/zinc/33/25/38/259332538.db2.gz YIABPMUKUGXYDM-ZDUSSCGKSA-N 0 3 214.268 2.138 40 0 BEABHN N[C@@H]1CCOc2c(F)cc(Br)cc21 ZINC000034975020 343282412 /nfs/dbraw/zinc/28/24/12/343282412.db2.gz LRPQGUQEFLAKSY-MRVPVSSYSA-N 0 3 246.079 2.371 40 0 BEABHN Cc1nc([C@]2(C)CCCN(C)C2)cc2cncn21 ZINC000585261105 344372951 /nfs/dbraw/zinc/37/29/51/344372951.db2.gz LLGNLBKMUKLEPT-CQSZACIVSA-N 0 3 244.342 2.021 40 0 BEABHN CN1[C@@H]2CCCC[C@@H]2N(C)[C@H]2CCCC[C@H]21 ZINC000585681219 345909512 /nfs/dbraw/zinc/90/95/12/345909512.db2.gz LODHMOLPIMTBHV-KJGYPYNMSA-N 0 3 222.376 2.486 40 0 BEABHN Cc1cccc(CN2CC[C@@H]3O[C@@H](C)C[C@H]3C2)n1 ZINC000096070512 179081918 /nfs/dbraw/zinc/08/19/18/179081918.db2.gz VEZSCPNXSHOZBD-YDHLFZDLSA-N 0 3 246.354 2.389 40 0 BEABHN Cc1ccccc1NC(=O)C1CCN(C)CC1 ZINC000074713306 179297847 /nfs/dbraw/zinc/29/78/47/179297847.db2.gz IQWYAAUKDGDREJ-UHFFFAOYSA-N 0 3 232.327 2.275 40 0 BEABHN Cc1c[nH]c([C@@H]2CCN(Cc3cccnc3)C2)n1 ZINC000205688638 348575486 /nfs/dbraw/zinc/57/54/86/348575486.db2.gz FJJJJDCTLXNOIO-CYBMUJFWSA-N 0 3 242.326 2.103 40 0 BEABHN CCOc1ccccc1[C@@H](CN)N(CC)CC ZINC000038827633 349262582 /nfs/dbraw/zinc/26/25/82/349262582.db2.gz HDEUOENKCSHZMT-CYBMUJFWSA-N 0 3 236.359 2.427 40 0 BEABHN CC[C@](C)(C(=O)OC)N1CCCC[C@@H]1C ZINC000022123463 350084495 /nfs/dbraw/zinc/08/44/95/350084495.db2.gz CTPRENUGVAXXEO-CMPLNLGQSA-N 0 3 213.321 2.203 40 0 BEABHN Cc1nccc([C@H]2CCCN(C(C)C)C2)n1 ZINC000072348353 180208887 /nfs/dbraw/zinc/20/88/87/180208887.db2.gz DUAHZOXHCXGCGS-LBPRGKRZSA-N 0 3 219.332 2.373 40 0 BEABHN CC(C)c1ccc([C@@H](CO)N(C)C)cc1 ZINC000041216297 350578415 /nfs/dbraw/zinc/57/84/15/350578415.db2.gz CABFXVCMCGNFKO-CYBMUJFWSA-N 0 3 207.317 2.405 40 0 BEABHN CN1CCNC[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000072366078 188131677 /nfs/dbraw/zinc/13/16/77/188131677.db2.gz HDRXIWREZUUSFF-LLVKDONJSA-N 0 3 244.260 2.282 40 0 BEABHN CC(C)Cn1nc(C(F)(F)F)c2c1CCNC2 ZINC000217525676 188179338 /nfs/dbraw/zinc/17/93/38/188179338.db2.gz TXBBAABTHICDHE-UHFFFAOYSA-N 0 3 247.264 2.204 40 0 BEABHN FC1=CC=C2C([C@@H]3CC=NCC3)=CON2C1 ZINC000584577205 358092641 /nfs/dbraw/zinc/09/26/41/358092641.db2.gz GNXZNPDQZGCRAC-SECBINFHSA-N 0 3 220.247 2.349 40 0 BEABHN Cc1cn2c(CNC(C)C)cnc2s1 ZINC000256054570 370638375 /nfs/dbraw/zinc/63/83/75/370638375.db2.gz WVYFKJUTBATTHY-UHFFFAOYSA-N 0 3 209.318 2.202 40 0 BEABHN OC[C@@H](c1cccs1)N1CCCCC1 ZINC000041225795 183114760 /nfs/dbraw/zinc/11/47/60/183114760.db2.gz LTTIPDXODVYECM-JTQLQIEISA-N 0 3 211.330 2.267 40 0 BEABHN O[C@@]12CCCC[C@H]1CN(Cc1ccccn1)CC2 ZINC000019401591 183218275 /nfs/dbraw/zinc/21/82/75/183218275.db2.gz RPRHYUWMVLXVKX-DZGCQCFKSA-N 0 3 246.354 2.209 40 0 BEABHN c1cc(-c2nccc(CN3CCCC3)n2)ccn1 ZINC000019405946 183331736 /nfs/dbraw/zinc/33/17/36/183331736.db2.gz HFPTYPBAVGFWLM-UHFFFAOYSA-N 0 3 240.310 2.134 40 0 BEABHN CCNCc1cc(OC)ccc1OCC ZINC000034655804 383980719 /nfs/dbraw/zinc/98/07/19/383980719.db2.gz PDNKPLCSJPWQIP-UHFFFAOYSA-N 0 3 209.289 2.203 40 0 BEABHN NCc1ccccc1OCCC(F)(F)F ZINC000080936527 384178804 /nfs/dbraw/zinc/17/88/04/384178804.db2.gz MYFOSTGYBZREFP-UHFFFAOYSA-N 0 3 219.206 2.477 40 0 BEABHN Cn1c2cc(Cl)ccc2c2[nH]cnc(=NN)c21 ZINC000408712511 384180880 /nfs/dbraw/zinc/18/08/80/384180880.db2.gz ZZYHMXDOXUAPRF-UHFFFAOYSA-N 0 3 247.689 2.061 40 0 BEABHN CC(C)N1CC(c2cc3cccnc3[nH]2)C1 ZINC000072381399 384216887 /nfs/dbraw/zinc/21/68/87/384216887.db2.gz ZCMPBCROBABUNZ-UHFFFAOYSA-N 0 3 215.300 2.371 40 0 BEABHN c1ccc2c(c1)CCN[C@H]2c1cccnc1 ZINC000019624621 384529467 /nfs/dbraw/zinc/52/94/67/384529467.db2.gz PQUCZQQPRMLVLB-AWEZNQCLSA-N 0 3 210.280 2.317 40 0 BEABHN CN(C)[C@@H](CO)c1ccc(OC(F)(F)F)cc1 ZINC000070453122 384561046 /nfs/dbraw/zinc/56/10/46/384561046.db2.gz MJFVIVZSVDXRIN-JTQLQIEISA-N 0 3 249.232 2.180 40 0 BEABHN CN(C)[C@](C)(CN)c1ccccc1Cl ZINC000070453416 384564047 /nfs/dbraw/zinc/56/40/47/384564047.db2.gz NGVWOVMILZLGDI-LLVKDONJSA-N 0 3 212.724 2.076 40 0 BEABHN Cc1cccc(NC(=O)[C@@H]2CCCCCN2)c1 ZINC000083896441 384920571 /nfs/dbraw/zinc/92/05/71/384920571.db2.gz VNAAVDLEBQNDPT-ZDUSSCGKSA-N 0 3 232.327 2.466 40 0 BEABHN Cc1ccccc1NC(=O)[C@@H]1CCCCCN1 ZINC000083896460 384921665 /nfs/dbraw/zinc/92/16/65/384921665.db2.gz WOACAQKDPLFSMO-ZDUSSCGKSA-N 0 3 232.327 2.466 40 0 BEABHN Cc1ccc(NC(=O)[C@@H]2CCCCCN2)cc1 ZINC000083896434 384921693 /nfs/dbraw/zinc/92/16/93/384921693.db2.gz IQWZTPDZYDOMTF-ZDUSSCGKSA-N 0 3 232.327 2.466 40 0 BEABHN COc1c(C)cccc1CNC[C@@H]1CCCO1 ZINC000095094802 384961138 /nfs/dbraw/zinc/96/11/38/384961138.db2.gz JPIHBGQTNSTROH-ZDUSSCGKSA-N 0 3 235.327 2.272 40 0 BEABHN CCOc1cc(CNC)c(Cl)cc1OC ZINC000095094953 384963101 /nfs/dbraw/zinc/96/31/01/384963101.db2.gz RRRVHUVXEBJFTE-UHFFFAOYSA-N 0 3 229.707 2.467 40 0 BEABHN COc1ccc([C@H]2CCCCN2C)cn1 ZINC000072211677 385071477 /nfs/dbraw/zinc/07/14/77/385071477.db2.gz FWFQSNCGOZDMOU-LLVKDONJSA-N 0 3 206.289 2.247 40 0 BEABHN CCN1CCCC[C@@H]1c1cccnc1N ZINC000072212432 385076134 /nfs/dbraw/zinc/07/61/34/385076134.db2.gz DWEHNGWAWWDYMG-LLVKDONJSA-N 0 3 205.305 2.211 40 0 BEABHN CCN1CCCC[C@H]1c1cccnc1N ZINC000072212433 385076784 /nfs/dbraw/zinc/07/67/84/385076784.db2.gz DWEHNGWAWWDYMG-NSHDSACASA-N 0 3 205.305 2.211 40 0 BEABHN CNc1ccc([C@@H](N)c2ccccc2)c(C)n1 ZINC000072224109 385115188 /nfs/dbraw/zinc/11/51/88/385115188.db2.gz XZCIULWRVROEDG-AWEZNQCLSA-N 0 3 227.311 2.480 40 0 BEABHN Cc1cc([C@@H]2CCCN2C)c[nH]c1=S ZINC000072218245 385099834 /nfs/dbraw/zinc/09/98/34/385099834.db2.gz XNYOUKMMXOSSOY-JTQLQIEISA-N 0 3 208.330 2.445 40 0 BEABHN CCCCN(CCCC)C(=O)CNC1CC1 ZINC000037395061 385642059 /nfs/dbraw/zinc/64/20/59/385642059.db2.gz MUXFTDFMJOQWAO-UHFFFAOYSA-N 0 3 226.364 2.167 40 0 BEABHN C[C@@H](N)c1nc2cc(Br)ccc2[nH]1 ZINC000037441128 385653310 /nfs/dbraw/zinc/65/33/10/385653310.db2.gz HLIXKZWWISMBDS-RXMQYKEDSA-N 0 3 240.104 2.345 40 0 BEABHN C[C@@H](N)c1nc2ccc(Br)cc2[nH]1 ZINC000037441128 385653315 /nfs/dbraw/zinc/65/33/15/385653315.db2.gz HLIXKZWWISMBDS-RXMQYKEDSA-N 0 3 240.104 2.345 40 0 BEABHN CCCCNCc1cnc(NCCC)nc1 ZINC000062717676 385724279 /nfs/dbraw/zinc/72/42/79/385724279.db2.gz AJLRYYGAOBFFGF-UHFFFAOYSA-N 0 3 222.336 2.188 40 0 BEABHN C[C@]1(c2ccc(Cl)cc2)CC(CN)=NO1 ZINC000222551179 386053617 /nfs/dbraw/zinc/05/36/17/386053617.db2.gz RXHVOIDDRDXAMU-LLVKDONJSA-N 0 3 224.691 2.290 40 0 BEABHN C[C@H](NCCC1(O)CCC1)c1cccc(O)c1 ZINC000284462497 387188810 /nfs/dbraw/zinc/18/88/10/387188810.db2.gz VDOSYYPKGGFWRN-NSHDSACASA-N 0 3 235.327 2.348 40 0 BEABHN NCc1c(N)c(Cl)cc(Cl)c1F ZINC000083318289 387854714 /nfs/dbraw/zinc/85/47/14/387854714.db2.gz MMLCLGQEXZIMFA-UHFFFAOYSA-N 0 3 209.051 2.173 40 0 BEABHN CN[C@@H](CN)c1c(Cl)cccc1Cl ZINC000050269914 387954234 /nfs/dbraw/zinc/95/42/34/387954234.db2.gz ZAECCYQEMWHUQD-QMMMGPOBSA-N 0 3 219.115 2.213 40 0 BEABHN CC(=O)NCc1ccc([C@H]2CCCCCN2)o1 ZINC000217460990 256593390 /nfs/dbraw/zinc/59/33/90/256593390.db2.gz IWFONKNXPHCYAZ-GFCCVEGCSA-N 0 3 236.315 2.120 40 0 BEABHN CCC[C@H](C(=O)OC)N1CCCC[C@H]1C ZINC000248126402 388673935 /nfs/dbraw/zinc/67/39/35/388673935.db2.gz XCUSXHHSDBPAFM-GHMZBOCLSA-N 0 3 213.321 2.203 40 0 BEABHN CCCCNCc1cnc(NC(C)C)nc1 ZINC000062717602 388656172 /nfs/dbraw/zinc/65/61/72/388656172.db2.gz FZEFHAXQSDGART-UHFFFAOYSA-N 0 3 222.336 2.187 40 0 BEABHN N[C@H](c1ccc2c(n1)CCCC2)C1CC1 ZINC000242463601 388741815 /nfs/dbraw/zinc/74/18/15/388741815.db2.gz DFLZPJFDHSIODM-ZDUSSCGKSA-N 0 3 202.301 2.370 40 0 BEABHN NC[C@H](c1c(F)cccc1F)N1CCCCC1 ZINC000095098740 388760392 /nfs/dbraw/zinc/76/03/92/388760392.db2.gz WGHRSCWLDDGEMA-GFCCVEGCSA-N 0 3 240.297 2.451 40 0 BEABHN Cc1ccc([C@@H](N)c2n[nH]c(C3CC3)n2)cc1 ZINC000095534159 388777269 /nfs/dbraw/zinc/77/72/69/388777269.db2.gz LPWRYHGMTDCUDU-LLVKDONJSA-N 0 3 228.299 2.039 40 0 BEABHN Cc1ccc([C@@H]([NH3+])c2nnc(C3CC3)[n-]2)cc1 ZINC000095534159 388777270 /nfs/dbraw/zinc/77/72/70/388777270.db2.gz LPWRYHGMTDCUDU-LLVKDONJSA-N 0 3 228.299 2.039 40 0 BEABHN CC(C)(C)c1nnc([C@@H](N)c2ccc(F)cc2)[nH]1 ZINC000095533327 388777340 /nfs/dbraw/zinc/77/73/40/388777340.db2.gz XTQBKMFOKBQBDT-JTQLQIEISA-N 0 3 248.305 2.289 40 0 BEABHN CC(C)(C)c1nc([C@@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533327 388777341 /nfs/dbraw/zinc/77/73/41/388777341.db2.gz XTQBKMFOKBQBDT-JTQLQIEISA-N 0 3 248.305 2.289 40 0 BEABHN c1ccc([C@@H]2CN(c3ccncc3)CCO2)nc1 ZINC000072356932 132396384 /nfs/dbraw/zinc/39/63/84/132396384.db2.gz MOHTYCXISXHIHB-AWEZNQCLSA-N 0 3 241.294 2.055 40 0 BEABHN O=C(Nc1ccc(F)cc1)[C@@H]1CCCCCN1 ZINC000080993363 135384930 /nfs/dbraw/zinc/38/49/30/135384930.db2.gz UMZJJSKWQDMDCV-LBPRGKRZSA-N 0 3 236.290 2.296 40 0 BEABHN COCCN[C@@H](C)c1ccn(C(C)C)c1 ZINC000078406143 174338310 /nfs/dbraw/zinc/33/83/10/174338310.db2.gz GLPMTPDWZPYYGF-NSHDSACASA-N 0 3 210.321 2.366 40 0 BEABHN Brc1ccc2c(c1)[C@@]1(CCN1)CO2 ZINC000306145658 166099934 /nfs/dbraw/zinc/09/99/34/166099934.db2.gz MGUDYPAFNSTDTI-SNVBAGLBSA-N 0 3 240.100 2.030 40 0 BEABHN CC(C)N1CC[C@H](Nc2ccnc(Cl)n2)C1 ZINC000038579680 167024864 /nfs/dbraw/zinc/02/48/64/167024864.db2.gz ZRRCHVQXBQFVQU-VIFPVBQESA-N 0 3 240.738 2.025 40 0 BEABHN CCN1CC[C@]12CCN(Cc1ccccc1F)C2 ZINC000096090185 170024268 /nfs/dbraw/zinc/02/42/68/170024268.db2.gz BSECRFUCVOVEKD-HNNXBMFYSA-N 0 3 248.345 2.496 40 0 BEABHN CCNCc1cc(-c2cccs2)nn1C ZINC000072226266 170123992 /nfs/dbraw/zinc/12/39/92/170123992.db2.gz OMBMZVDCRHHHCW-UHFFFAOYSA-N 0 3 221.329 2.258 40 0 BEABHN CCNCc1nc2cc(Cl)ccc2[nH]1 ZINC000022122060 170131397 /nfs/dbraw/zinc/13/13/97/170131397.db2.gz RKBWNCHOYQMZQE-UHFFFAOYSA-N 0 3 209.680 2.326 40 0 BEABHN CCN[C@H](C)C(=O)c1ccc(CC)cc1 ZINC000041608809 170157065 /nfs/dbraw/zinc/15/70/65/170157065.db2.gz FAXVCSOMTSWQNT-SNVBAGLBSA-N 0 3 205.301 2.430 40 0 in-vitro BEABHN CCn1cnnc1CN[C@H]1CCC[C@H](C)[C@@H]1C ZINC000097237425 172236517 /nfs/dbraw/zinc/23/65/17/172236517.db2.gz QDSVUTKYFJQKOM-SRVKXCTJSA-N 0 3 236.363 2.212 40 0 BEABHN CN(C)CCOc1ccc(N)c(C(F)(F)F)c1 ZINC000014630289 172471956 /nfs/dbraw/zinc/47/19/56/172471956.db2.gz NBBKWJDWBUWKSV-UHFFFAOYSA-N 0 3 248.248 2.228 40 0 BEABHN CN1CCC[C@H](CNC(=O)Nc2ccccc2)C1 ZINC000009876653 173041271 /nfs/dbraw/zinc/04/12/71/173041271.db2.gz SFBVGSDVKVREGX-GFCCVEGCSA-N 0 3 247.342 2.150 40 0 BEABHN CNCc1cc(Br)c(C)o1 ZINC000085394277 173385798 /nfs/dbraw/zinc/38/57/98/173385798.db2.gz VFQBQMCNCCGKSY-UHFFFAOYSA-N 0 3 204.067 2.070 40 0 BEABHN COc1cc2c(cc1OC)C(C)CC2=O ZINC000032231825 175025513 /nfs/dbraw/zinc/02/55/13/175025513.db2.gz SOCFELMKQMPCFC-ZETCQYMHSA-N 0 3 206.241 2.394 40 0 BEABHN COc1ccc(C2(O)CCN(C(C)C)CC2)cc1 ZINC000037717040 175084317 /nfs/dbraw/zinc/08/43/17/175084317.db2.gz HZKFNYOVUNRRIN-UHFFFAOYSA-N 0 3 249.354 2.387 40 0 BEABHN COc1cccc(-c2noc([C@H]3CCCN3)n2)c1 ZINC000035318031 175238681 /nfs/dbraw/zinc/23/86/81/175238681.db2.gz BSSXKELSYVNJAA-LLVKDONJSA-N 0 3 245.282 2.170 40 0 BEABHN COc1cccc([C@H](CO)N2CCCCC2)c1 ZINC000041265845 175293891 /nfs/dbraw/zinc/29/38/91/175293891.db2.gz HZKUDPSCWJQPEC-AWEZNQCLSA-N 0 3 235.327 2.215 40 0 BEABHN COc1ccccc1-c1nnc([C@H]2CCCN2)o1 ZINC000032102017 175311855 /nfs/dbraw/zinc/31/18/55/175311855.db2.gz APOUTMYOUATGKW-SNVBAGLBSA-N 0 3 245.282 2.170 40 0 BEABHN COc1ccccc1[C@H](CO)N1CCCCC1 ZINC000041265837 175353326 /nfs/dbraw/zinc/35/33/26/175353326.db2.gz MNKBSRJRBAODSB-ZDUSSCGKSA-N 0 3 235.327 2.215 40 0 BEABHN C[C@@H]1CC(C)(C)N[C@@H]([C@@H]2CCC=CO2)O1 ZINC000004803877 176052747 /nfs/dbraw/zinc/05/27/47/176052747.db2.gz WEKSFFIEUWLTHJ-OUAUKWLOSA-N 0 3 211.305 2.182 40 0 BEABHN C[C@H]1C[C@H]2CN(Cc3ccoc3)CC[C@@H]2O1 ZINC000096045892 177387327 /nfs/dbraw/zinc/38/73/27/177387327.db2.gz KALWPCOXOMEFGQ-DRZSPHRISA-N 0 3 221.300 2.279 40 0 BEABHN COCCNCc1cccn1Cc1ccccc1 ZINC000035293077 523956074 /nfs/dbraw/zinc/95/60/74/523956074.db2.gz JRESUJPSIDZELW-UHFFFAOYSA-N 0 3 244.338 2.272 40 0 BEABHN CC[C@H]1CN(C(=O)OCc2ccccc2)CCN1 ZINC000015022051 343995468 /nfs/dbraw/zinc/99/54/68/343995468.db2.gz QTRLCDJCCBXKQC-ZDUSSCGKSA-N 0 3 248.326 2.007 40 0 BEABHN CSc1nc(NN)cc(-c2ccccc2)n1 ZINC000005641052 342767463 /nfs/dbraw/zinc/76/74/63/342767463.db2.gz SRWLBJCEMIYBSR-UHFFFAOYSA-N 0 3 232.312 2.151 40 0 BEABHN Cc1cc(=O)[nH]cc1[C@@H](N)c1ccccc1 ZINC000072223768 259321607 /nfs/dbraw/zinc/32/16/07/259321607.db2.gz NZALABKEVQOPQX-ZDUSSCGKSA-N 0 3 214.268 2.144 40 0 BEABHN CN(C)c1ccc([C@H](N)c2ccccc2)cn1 ZINC000072225151 259322166 /nfs/dbraw/zinc/32/21/66/259322166.db2.gz FQNGSQVZLMMCEX-CQSZACIVSA-N 0 3 227.311 2.196 40 0 BEABHN CCn1c2ncccc2nc1[C@H](N)C(C)C ZINC000082583490 259323451 /nfs/dbraw/zinc/32/34/51/259323451.db2.gz FJQUKYJWRRCPLH-SNVBAGLBSA-N 0 3 218.304 2.107 40 0 BEABHN N[C@@H](c1ccccc1)C1=CC2=NC=N[C@@H]2C=C1 ZINC000329044448 398297850 /nfs/dbraw/zinc/29/78/50/398297850.db2.gz SXPRIHNODDVTCR-OCCSQVGLSA-N 0 3 223.279 2.034 40 0 BEABHN N[C@H](c1ccccc1)C1=CC2=NC=N[C@H]2C=C1 ZINC000329044441 398298085 /nfs/dbraw/zinc/29/80/85/398298085.db2.gz SXPRIHNODDVTCR-GXTWGEPZSA-N 0 3 223.279 2.034 40 0 BEABHN Fc1ccc(-c2nnc([C@@H]3CCC[NH2+]3)[n-]2)cc1 ZINC000012114027 342846819 /nfs/dbraw/zinc/84/68/19/342846819.db2.gz WDPPEBUDKVVXTC-JTQLQIEISA-N 0 3 232.262 2.035 40 0 BEABHN Fc1ccc(-c2n[n-]c([C@@H]3CCC[NH2+]3)n2)cc1 ZINC000012114027 342846820 /nfs/dbraw/zinc/84/68/20/342846820.db2.gz WDPPEBUDKVVXTC-JTQLQIEISA-N 0 3 232.262 2.035 40 0 BEABHN CCNCc1cn(Cc2ccccc2)cn1 ZINC000233524981 342871481 /nfs/dbraw/zinc/87/14/81/342871481.db2.gz SFCJLGWVQUVOTP-UHFFFAOYSA-N 0 3 215.300 2.041 40 0 BEABHN NC1(c2ccncc2C(F)(F)F)CC1 ZINC000095094339 346899372 /nfs/dbraw/zinc/89/93/72/346899372.db2.gz CLHZJJRAZLTUJM-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN COC(=O)[C@@H](C(C)C)N1C[C@H](C)C[C@H](C)C1 ZINC000022123341 343040458 /nfs/dbraw/zinc/04/04/58/343040458.db2.gz XGODMWPEWRNOJL-GRYCIOLGSA-N 0 3 227.348 2.162 40 0 BEABHN C[C@@H](O)[C@H](C)CCCCCC1C=CC(=O)O1 ZINC000014490840 347025146 /nfs/dbraw/zinc/02/51/46/347025146.db2.gz AEPMKZIOUKHDOO-UTUOFQBUSA-N 0 3 226.316 2.435 40 0 biogenic,in-vitro BEABHN Nc1cccc(C2=N[C@H]3C=CC=C[C@@H]3N=C2)c1 ZINC000000169284 344587213 /nfs/dbraw/zinc/58/72/13/344587213.db2.gz NXWUUVBGDHHZDU-STQMWFEESA-N 0 3 223.279 2.006 40 0 BEABHN Cc1ccc(C)c(C(=O)CCN(C)C)c1 ZINC000001591169 346450756 /nfs/dbraw/zinc/45/07/56/346450756.db2.gz SHYWLEIVOAVMQF-UHFFFAOYSA-N 0 3 205.301 2.438 40 0 BEABHN Cc1ccccc1[C@H](CN)N1C[C@@H](C)O[C@H](C)C1 ZINC000022163980 179342441 /nfs/dbraw/zinc/34/24/41/179342441.db2.gz KUIMRTKOXCKTBR-NFAWXSAZSA-N 0 3 248.370 2.104 40 0 BEABHN CNc1nc([C@H]2CCCCN2)cn2cccc12 ZINC000205687002 348575014 /nfs/dbraw/zinc/57/50/14/348575014.db2.gz LNLXNWJISTXQGE-SNVBAGLBSA-N 0 3 230.315 2.191 40 0 BEABHN CCN1CCC[C@H](Oc2ccccc2N)C1 ZINC000020351894 350491174 /nfs/dbraw/zinc/49/11/74/350491174.db2.gz PYOLIBDAFLUYTO-NSHDSACASA-N 0 3 220.316 2.132 40 0 BEABHN c1csc(-c2nnc([C@@H]3CCCN3)o2)c1 ZINC000032013847 352735403 /nfs/dbraw/zinc/73/54/03/352735403.db2.gz DMWCSJHGMWSKQJ-ZETCQYMHSA-N 0 3 221.285 2.223 40 0 BEABHN CC(C)N(CCO)Cc1nccc2ccccc21 ZINC000079422044 188118192 /nfs/dbraw/zinc/11/81/92/188118192.db2.gz RILPRCNHSYKDIO-UHFFFAOYSA-N 0 3 244.338 2.438 40 0 BEABHN CC(C)(C)c1nnc([C@H](N)c2ccc(F)cc2)[nH]1 ZINC000095533326 188146271 /nfs/dbraw/zinc/14/62/71/188146271.db2.gz XTQBKMFOKBQBDT-SNVBAGLBSA-N 0 3 248.305 2.289 40 0 BEABHN CC(C)(C)c1nc([C@H](N)c2ccc(F)cc2)n[nH]1 ZINC000095533326 188146272 /nfs/dbraw/zinc/14/62/72/188146272.db2.gz XTQBKMFOKBQBDT-SNVBAGLBSA-N 0 3 248.305 2.289 40 0 BEABHN CC(C)(C)c1nc([C@@H](N)Cc2ccccc2)n[nH]1 ZINC000095534903 188146300 /nfs/dbraw/zinc/14/63/00/188146300.db2.gz ZOYWGKMIZAKMAP-NSHDSACASA-N 0 3 244.342 2.345 40 0 BEABHN C[C@H]1c2ccccc2OCCN1CC1(C)COC1 ZINC000608561342 355858809 /nfs/dbraw/zinc/85/88/09/355858809.db2.gz GUNAHLHMKVMCND-LBPRGKRZSA-N 0 3 247.338 2.479 40 0 BEABHN CCCn1c(CNC)nc2ccccc21 ZINC000036895944 359691621 /nfs/dbraw/zinc/69/16/21/359691621.db2.gz RZSXLLHHXDXZSB-UHFFFAOYSA-N 0 3 203.289 2.166 40 0 BEABHN CN(C)c1nc([C@@H]2CCCCN2)cn2cccc12 ZINC000205686908 369996963 /nfs/dbraw/zinc/99/69/63/369996963.db2.gz ZRTXHWGHAKZJBU-NSHDSACASA-N 0 3 244.342 2.215 40 0 BEABHN OC[C@@H](c1ccccc1F)N1CCCCC1 ZINC000041242356 183114291 /nfs/dbraw/zinc/11/42/91/183114291.db2.gz PHQODCTZVMCCMY-ZDUSSCGKSA-N 0 3 223.291 2.345 40 0 BEABHN OC[C@@H](c1ccc(Cl)cc1)N1CCCC1 ZINC000041246427 183114679 /nfs/dbraw/zinc/11/46/79/183114679.db2.gz UMWGTFDOBBGBTJ-LBPRGKRZSA-N 0 3 225.719 2.469 40 0 BEABHN CCCNCc1cc(OC)c(OC)cc1OC ZINC000007262333 169267138 /nfs/dbraw/zinc/26/71/38/169267138.db2.gz KTHKDKDJEGCVLM-UHFFFAOYSA-N 0 3 239.315 2.212 40 0 BEABHN CCC[C@@H](C(=O)OC)N1C[C@H](C)C[C@H](C)C1 ZINC000022538681 169346553 /nfs/dbraw/zinc/34/65/53/169346553.db2.gz NPBBRGNFLTWNPV-TUAOUCFPSA-N 0 3 227.348 2.306 40 0 BEABHN CCN(CCO)Cc1ccc(Cl)cc1 ZINC000049754176 383824608 /nfs/dbraw/zinc/82/46/08/383824608.db2.gz MNRNYVNQRQJGDY-UHFFFAOYSA-N 0 3 213.708 2.154 40 0 BEABHN c1coc(CNCCCNCc2ccco2)c1 ZINC000003851151 384032130 /nfs/dbraw/zinc/03/21/30/384032130.db2.gz YYPXZKMLNNLCDL-UHFFFAOYSA-N 0 3 234.299 2.142 40 0 BEABHN COC[C@@H](N)c1ccc(Br)cc1 ZINC000071534512 384234767 /nfs/dbraw/zinc/23/47/67/384234767.db2.gz AOPHCXXWOIWZSC-SECBINFHSA-N 0 3 230.105 2.095 40 0 BEABHN Cc1cc(C)nc([C@H]2CCN(C(C)C)C2)n1 ZINC000072381406 384217339 /nfs/dbraw/zinc/21/73/39/384217339.db2.gz WKENVASXCFDYSR-LBPRGKRZSA-N 0 3 219.332 2.291 40 0 BEABHN NCc1cncn1Cc1cccc(Cl)c1 ZINC000075150300 384262970 /nfs/dbraw/zinc/26/29/70/384262970.db2.gz RKKDIAHUZWPCED-UHFFFAOYSA-N 0 3 221.691 2.044 40 0 BEABHN Cc1ccc([C@H](CN)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000216108898 384272934 /nfs/dbraw/zinc/27/29/34/384272934.db2.gz JIDRSRYRCNYOIG-YDHLFZDLSA-N 0 3 248.370 2.104 40 0 BEABHN CN1CCC(CC(=O)N2CCCCCC2)CC1 ZINC000074920981 384311408 /nfs/dbraw/zinc/31/14/08/384311408.db2.gz PQYLJVPRZAKNKR-UHFFFAOYSA-N 0 3 238.375 2.121 40 0 BEABHN CC[C@@H](NC)c1ccc(OC)cc1OC ZINC000035488775 384413066 /nfs/dbraw/zinc/41/30/66/384413066.db2.gz KOPJWIALZNSWNN-LLVKDONJSA-N 0 3 209.289 2.374 40 0 BEABHN CCOP(=O)(OCC)[C@@H](N)C(C)C ZINC000001707652 384449056 /nfs/dbraw/zinc/44/90/56/384449056.db2.gz UUSMBCSSWVSVGA-MRVPVSSYSA-N 0 3 209.226 2.193 40 0 BEABHN CN(C)CCNCc1c(F)cccc1Cl ZINC000019261529 384512506 /nfs/dbraw/zinc/51/25/06/384512506.db2.gz KMDOWMYOLQXOEE-UHFFFAOYSA-N 0 3 230.714 2.130 40 0 BEABHN Cc1c(-c2cccc(C)c2)nc(N)n1C ZINC000199560452 384524242 /nfs/dbraw/zinc/52/42/42/384524242.db2.gz VLZDCSKHUVHRJU-UHFFFAOYSA-N 0 3 201.273 2.286 40 0 BEABHN CN1CCC[C@@H](C(=O)Nc2ccccc2F)C1 ZINC000082324147 384668454 /nfs/dbraw/zinc/66/84/54/384668454.db2.gz AQSPRKBXNJCRDX-SNVBAGLBSA-N 0 3 236.290 2.106 40 0 BEABHN C1=CC[C@@H]([C@@H]2OC[C@H](CN3CCCC3)O2)CC1 ZINC000101889250 384692540 /nfs/dbraw/zinc/69/25/40/384692540.db2.gz DOIMBTOKESEEMG-HZSPNIEDSA-N 0 3 237.343 2.180 40 0 BEABHN COc1c(C)cccc1CNC[C@H]1CCCO1 ZINC000095094803 384961004 /nfs/dbraw/zinc/96/10/04/384961004.db2.gz JPIHBGQTNSTROH-CYBMUJFWSA-N 0 3 235.327 2.272 40 0 BEABHN Cc1ccc(NC(=O)[C@H]2CCCCCN2)cc1 ZINC000083896435 384920159 /nfs/dbraw/zinc/92/01/59/384920159.db2.gz IQWZTPDZYDOMTF-CYBMUJFWSA-N 0 3 232.327 2.466 40 0 BEABHN COc1cccc(NC(=O)[C@@H]2CCCCCN2)c1 ZINC000083896426 384922154 /nfs/dbraw/zinc/92/21/54/384922154.db2.gz UKHXIDNZFPRNPV-ZDUSSCGKSA-N 0 3 248.326 2.166 40 0 BEABHN CC(C)[C@H](N)c1nc(-c2ccccc2F)n[nH]1 ZINC000095534758 385047463 /nfs/dbraw/zinc/04/74/63/385047463.db2.gz CKLVWBXYFGVGAD-JTQLQIEISA-N 0 3 234.278 2.267 40 0 BEABHN CCN1CCC[C@@H]1c1cccnc1OC ZINC000072211712 385072414 /nfs/dbraw/zinc/07/24/14/385072414.db2.gz CSSGRURCIRLJAR-LLVKDONJSA-N 0 3 206.289 2.247 40 0 BEABHN CCN(C)c1ncccc1[C@@H]1CCCCN1 ZINC000072212788 385080024 /nfs/dbraw/zinc/08/00/24/385080024.db2.gz VSDKTIDMPTZMLV-LBPRGKRZSA-N 0 3 219.332 2.352 40 0 BEABHN CN1CCC[C@H]1c1cccnc1NC1CC1 ZINC000072213704 385083104 /nfs/dbraw/zinc/08/31/04/385083104.db2.gz KXRLVNPPCNWYRB-LBPRGKRZSA-N 0 3 217.316 2.423 40 0 BEABHN COc1ccc([C@H](N)c2ccccc2)c(C)n1 ZINC000072224029 385115573 /nfs/dbraw/zinc/11/55/73/385115573.db2.gz CCOYMWWETDIYPC-CQSZACIVSA-N 0 3 228.295 2.447 40 0 BEABHN CCOP(=O)(OCC)[C@H](N)C(C)C ZINC000006403989 385116104 /nfs/dbraw/zinc/11/61/04/385116104.db2.gz UUSMBCSSWVSVGA-QMMMGPOBSA-N 0 3 209.226 2.193 40 0 BEABHN c1cnc(N2CCCC2)c([C@H]2CCCCN2)c1 ZINC000072215995 385094670 /nfs/dbraw/zinc/09/46/70/385094670.db2.gz QFMSMNKEHZDNRW-CYBMUJFWSA-N 0 3 231.343 2.496 40 0 BEABHN Cc1cc([C@@H]2CCCN2C)cnc1N(C)C ZINC000072218605 385102256 /nfs/dbraw/zinc/10/22/56/385102256.db2.gz UNPPCLUUMQTOMA-LBPRGKRZSA-N 0 3 219.332 2.223 40 0 BEABHN N[C@H]1C[C@H](C(F)(F)F)Cc2occc21 ZINC000085399129 385164357 /nfs/dbraw/zinc/16/43/57/385164357.db2.gz WTRHZUQGCLVJNE-FSPLSTOPSA-N 0 3 205.179 2.404 40 0 BEABHN CC(C)N1CCC[C@]1(C)c1ccnc2ccnn21 ZINC000257279970 385758250 /nfs/dbraw/zinc/75/82/50/385758250.db2.gz OIYCKMHRDOZGTN-CQSZACIVSA-N 0 3 244.342 2.449 40 0 BEABHN c1sc([N-]c2cnccn2)nc1[C@@H]1CCC[NH2+]1 ZINC000257302061 385760856 /nfs/dbraw/zinc/76/08/56/385760856.db2.gz SBFLAKYCOSPCOL-QMMMGPOBSA-N 0 3 247.327 2.101 40 0 BEABHN Cc1c[nH]nc1[C@@H]1CCCCN1C1CCOCC1 ZINC000257290010 385762133 /nfs/dbraw/zinc/76/21/33/385762133.db2.gz QBCOVGMWZUCPCX-ZDUSSCGKSA-N 0 3 249.358 2.424 40 0 BEABHN Cc1c[nH]nc1[C@H]1CCN(Cc2cccn2C)C1 ZINC000257319722 385765588 /nfs/dbraw/zinc/76/55/88/385765588.db2.gz VTUMQGKUWMGYLH-LBPRGKRZSA-N 0 3 244.342 2.046 40 0 BEABHN CCC[C@H](C(=O)OC)N1CCCC[C@@H]1C ZINC000022538655 385919095 /nfs/dbraw/zinc/91/90/95/385919095.db2.gz XCUSXHHSDBPAFM-WDEREUQCSA-N 0 3 213.321 2.203 40 0 BEABHN CCN(CC)[C@H](CN)c1ccccc1OC ZINC000038808903 386141857 /nfs/dbraw/zinc/14/18/57/386141857.db2.gz FTKHTUNOIFYGLO-GFCCVEGCSA-N 0 3 222.332 2.037 40 0 BEABHN Cc1c(CNC[C@@H]2CCCO2)cnn1C(C)C ZINC000256050247 387858935 /nfs/dbraw/zinc/85/89/35/387858935.db2.gz DHFSCNMCONJDPN-ZDUSSCGKSA-N 0 3 237.347 2.041 40 0 BEABHN CCc1ccccc1CN1CCC(O)CC1 ZINC000038539488 388373182 /nfs/dbraw/zinc/37/31/82/388373182.db2.gz CVZILVKWPDLLDG-UHFFFAOYSA-N 0 3 219.328 2.206 40 0 BEABHN NC[C@@H](F)c1ccccc1Br ZINC000107260817 388601105 /nfs/dbraw/zinc/60/11/05/388601105.db2.gz PSILMZYIDXSKAA-MRVPVSSYSA-N 0 3 218.069 2.418 40 0 BEABHN O=C1OCCC12CCN(Cc1ccccc1)CC2 ZINC000038591291 388651886 /nfs/dbraw/zinc/65/18/86/388651886.db2.gz TWZHOZUPYHHCBZ-UHFFFAOYSA-N 0 3 245.322 2.216 40 0 BEABHN Fc1cccc(F)c1N1CCN[C@H]2CCC[C@@H]21 ZINC000225717570 388840706 /nfs/dbraw/zinc/84/07/06/388840706.db2.gz JQRHECGNOBAGTD-RYUDHWBXSA-N 0 3 238.281 2.296 40 0 BEABHN C[C@@H](NC[C@@H]1CCCO1)c1ccccc1N ZINC000225817050 388847763 /nfs/dbraw/zinc/84/77/63/388847763.db2.gz HSDABBKNINJUIG-MNOVXSKESA-N 0 3 220.316 2.098 40 0 BEABHN c1cnc([C@@H]2CCCN(c3ccncc3)C2)cn1 ZINC000072356922 132396097 /nfs/dbraw/zinc/39/60/97/132396097.db2.gz ZXMOHSUDQLQYHL-GFCCVEGCSA-N 0 3 240.310 2.256 40 0 BEABHN c1cc(N2CCC[C@@H](c3ccncn3)C2)ccn1 ZINC000072356920 132396417 /nfs/dbraw/zinc/39/64/17/132396417.db2.gz HBPOAXMXQSQZTN-GFCCVEGCSA-N 0 3 240.310 2.256 40 0 BEABHN Cc1ccc2cc(CNC3CC3)c(=O)[nH]c2c1C ZINC000013566559 397845406 /nfs/dbraw/zinc/84/54/06/397845406.db2.gz ILJBYPYDVAWMMZ-UHFFFAOYSA-N 0 3 242.322 2.397 40 0 BEABHN Cc1nc(Cc2ccccc2)nc(C)c1CN ZINC000020397207 397964053 /nfs/dbraw/zinc/96/40/53/397964053.db2.gz IUKFPWMIRFAFDT-UHFFFAOYSA-N 0 3 227.311 2.143 40 0 BEABHN COc1ccc2ccccc2c1[C@H](CN)N(C)C ZINC000037290090 397996157 /nfs/dbraw/zinc/99/61/57/397996157.db2.gz AHHQXKZTEKRYQB-ZDUSSCGKSA-N 0 3 244.338 2.410 40 0 BEABHN CC(C)OCCCNCc1ccnn1C(C)C ZINC000256051868 167224278 /nfs/dbraw/zinc/22/42/78/167224278.db2.gz KUVFHTCZFRGSML-UHFFFAOYSA-N 0 3 239.363 2.369 40 0 BEABHN NCc1ccc(C(F)(F)F)nc1Cl ZINC000044249999 411298191 /nfs/dbraw/zinc/29/81/91/411298191.db2.gz ZXXYRFCKVPZVQU-UHFFFAOYSA-N 0 3 210.586 2.213 40 0 BEABHN CCNCC(=O)Nc1cccc(Cl)c1C ZINC000001672719 170110019 /nfs/dbraw/zinc/11/00/19/170110019.db2.gz ZDRWBVRWEGJKMG-UHFFFAOYSA-N 0 3 226.707 2.196 40 0 BEABHN CCn1c(C)ccc1CNC[C@@H]1CCCO1 ZINC000226019141 172137672 /nfs/dbraw/zinc/13/76/72/172137672.db2.gz AALKKSJWLGARNS-ZDUSSCGKSA-N 0 3 222.332 2.085 40 0 BEABHN CN(C)C(=O)c1ccc(CN2CCCCC2)cc1 ZINC000010337712 172389707 /nfs/dbraw/zinc/38/97/07/172389707.db2.gz KIIJJHMFVGMDOU-UHFFFAOYSA-N 0 3 246.354 2.374 40 0 BEABHN CN1CCc2nc(Cl)c(Cl)cc2C1 ZINC000096511323 173174368 /nfs/dbraw/zinc/17/43/68/173174368.db2.gz XTVNPKLYMKWSFQ-UHFFFAOYSA-N 0 3 217.099 2.376 40 0 BEABHN CNCC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000019422394 173332981 /nfs/dbraw/zinc/33/29/81/173332981.db2.gz ZAHGUWVJLMUFSW-UHFFFAOYSA-N 0 3 233.098 2.151 40 0 BEABHN COC(=O)CC1CCN(Cc2ccco2)CC1 ZINC000015423846 173525170 /nfs/dbraw/zinc/52/51/70/173525170.db2.gz VGJCCWLNJFIDLD-UHFFFAOYSA-N 0 3 237.299 2.055 40 0 BEABHN COCCNCc1cc(C)n(CC(C)C)c1C ZINC000223659854 174334564 /nfs/dbraw/zinc/33/45/64/174334564.db2.gz FVDBXTVANFZYST-UHFFFAOYSA-N 0 3 238.375 2.497 40 0 BEABHN COc1ccc2ncn(CN3CCCCC3)c2c1 ZINC000073634250 175229774 /nfs/dbraw/zinc/22/97/74/175229774.db2.gz HAOXHTRFXCNUGG-UHFFFAOYSA-N 0 3 245.326 2.488 40 0 BEABHN C[C@@H]1CC(C)(C)N[C@H]([C@@H]2CCC=CO2)O1 ZINC000004803875 176052740 /nfs/dbraw/zinc/05/27/40/176052740.db2.gz WEKSFFIEUWLTHJ-VWYCJHECSA-N 0 3 211.305 2.182 40 0 BEABHN C[C@H](c1cccc(Cl)c1)N(C)CCO ZINC000062016047 177036667 /nfs/dbraw/zinc/03/66/67/177036667.db2.gz AKQGXOAWWQTUCZ-SECBINFHSA-N 0 3 213.708 2.325 40 0 BEABHN CCNc1ccc([C@@H]2CCCN2C)cn1 ZINC000039039605 323090871 /nfs/dbraw/zinc/09/08/71/323090871.db2.gz AIVCGSKEACPYBS-NSHDSACASA-N 0 3 205.305 2.280 40 0 BEABHN CCN1CCC(c2cc(NC)nc(C)n2)CC1 ZINC000072361104 343980006 /nfs/dbraw/zinc/98/00/06/343980006.db2.gz KASBQEGRBKDYJB-UHFFFAOYSA-N 0 3 234.347 2.026 40 0 BEABHN Cc1ccc(-c2nnc([C@H]3CCN(C)C3)o2)cc1 ZINC000049169914 178342721 /nfs/dbraw/zinc/34/27/21/178342721.db2.gz FXIDQVKLBPVKSZ-LBPRGKRZSA-N 0 3 243.310 2.464 40 0 biogenic,in-vitro BEABHN CCOC(=O)C[C@@](C)(NC)c1ccccc1 ZINC000072210259 259316466 /nfs/dbraw/zinc/31/64/66/259316466.db2.gz BIWNOQAEYMNSGI-CYBMUJFWSA-N 0 3 221.300 2.074 40 0 BEABHN CCOC(=O)C[C@@H](NC1CC1)c1ccccc1 ZINC000072210267 259316612 /nfs/dbraw/zinc/31/66/12/259316612.db2.gz JHJGVLZLXIUSNK-CYBMUJFWSA-N 0 3 233.311 2.433 40 0 BEABHN CCOC(=O)C[C@](C)(NC)c1ccccc1 ZINC000072210258 259316353 /nfs/dbraw/zinc/31/63/53/259316353.db2.gz BIWNOQAEYMNSGI-ZDUSSCGKSA-N 0 3 221.300 2.074 40 0 BEABHN CC(C)C(=O)OCCN(C)CCc1ccccc1 ZINC000001676420 342708292 /nfs/dbraw/zinc/70/82/92/342708292.db2.gz ADVIDGRTGZVHRZ-UHFFFAOYSA-N 0 3 249.354 2.360 40 0 BEABHN COc1cc(C)c([C@@H]2CCCN2C)cn1 ZINC000072218001 259318333 /nfs/dbraw/zinc/31/83/33/259318333.db2.gz XYSUJOPFMVEKHG-NSHDSACASA-N 0 3 206.289 2.165 40 0 BEABHN C[C@H](CN(C)C)OC(=O)Nc1ccccc1 ZINC000003633776 342735280 /nfs/dbraw/zinc/73/52/80/342735280.db2.gz HTAXCBIPSABVFQ-SNVBAGLBSA-N 0 3 222.288 2.185 40 0 BEABHN CCCO[C@H](C)c1ccc([C@@H](N)CO)cc1 ZINC000072220202 259318884 /nfs/dbraw/zinc/31/88/84/259318884.db2.gz DFXQALFMJDURLV-MFKMUULPSA-N 0 3 223.316 2.166 40 0 BEABHN CCN(CC)Cc1cccc(C(=O)OC)c1 ZINC000004691872 342750660 /nfs/dbraw/zinc/75/06/60/342750660.db2.gz SBJZGERXYGXOPQ-UHFFFAOYSA-N 0 3 221.300 2.315 40 0 BEABHN CCOc1ccc(Cl)cc1CNC[C@@H](C)O ZINC000008324561 342797882 /nfs/dbraw/zinc/79/78/82/342797882.db2.gz CHRDHUMPJYGCJI-SECBINFHSA-N 0 3 243.734 2.209 40 0 BEABHN COC(=O)[C@H](C(C)C)N1C[C@@H](C)C[C@H](C)C1 ZINC000035655762 342804576 /nfs/dbraw/zinc/80/45/76/342804576.db2.gz XGODMWPEWRNOJL-SRVKXCTJSA-N 0 3 227.348 2.162 40 0 BEABHN CCn1c2ncccc2nc1[C@@H](N)C(C)C ZINC000082583491 259323397 /nfs/dbraw/zinc/32/33/97/259323397.db2.gz FJQUKYJWRRCPLH-JTQLQIEISA-N 0 3 218.304 2.107 40 0 BEABHN CC[C@H](NC)c1ccc(OC)cc1OC ZINC000035488773 342889860 /nfs/dbraw/zinc/88/98/60/342889860.db2.gz KOPJWIALZNSWNN-NSHDSACASA-N 0 3 209.289 2.374 40 0 BEABHN NC1(c2cncc(C(F)(F)F)c2)CC1 ZINC000095094336 346899369 /nfs/dbraw/zinc/89/93/69/346899369.db2.gz RCSBKWBGIZIFBC-UHFFFAOYSA-N 0 3 202.179 2.048 40 0 BEABHN CCC[C@H]1NCCN(C(=O)OC(C)(C)C)[C@@H]1C ZINC000034781548 343278153 /nfs/dbraw/zinc/27/81/53/343278153.db2.gz OEBUSDBRXUSYID-GHMZBOCLSA-N 0 3 242.363 2.384 40 0 BEABHN C[C@H](CNCc1ccco1)C(=O)OC(C)(C)C ZINC000047219027 343559218 /nfs/dbraw/zinc/55/92/18/343559218.db2.gz GWZNVTPAJOAVCD-SNVBAGLBSA-N 0 3 239.315 2.347 40 0 BEABHN CC1(C)CNCCN1C(=O)OCc1ccccc1 ZINC000066354497 343867729 /nfs/dbraw/zinc/86/77/29/343867729.db2.gz SZSAOWHLVZPQOL-UHFFFAOYSA-N 0 3 248.326 2.007 40 0 BEABHN CCC[C@]12CCC(=O)N1[C@@H]1CCCC[C@@H]1N2 ZINC000009937021 346746258 /nfs/dbraw/zinc/74/62/58/346746258.db2.gz HFBNSQOMCGXKBX-DMDPSCGWSA-N 0 3 222.332 2.020 40 0 BEABHN Cc1cccc(OC[C@H](O)CN2CCCCC2)c1 ZINC000000895920 179171257 /nfs/dbraw/zinc/17/12/57/179171257.db2.gz UNJVLELDYUHSIM-CQSZACIVSA-N 0 3 249.354 2.221 40 0 BEABHN Cc1cccc2cc(CNC3CC3)c(=O)[nH]c12 ZINC000013566561 179227282 /nfs/dbraw/zinc/22/72/82/179227282.db2.gz AGGLPHOUPSQWKA-UHFFFAOYSA-N 0 3 228.295 2.089 40 0 BEABHN CN1CCC[C@H](c2cccc(-c3cc[nH]n3)n2)C1 ZINC000205694962 348576132 /nfs/dbraw/zinc/57/61/32/348576132.db2.gz YWBSZFBKDGRRAW-NSHDSACASA-N 0 3 242.326 2.281 40 0 BEABHN Cc1cc(CN2CCC[C@@H](O)C2)ccc1F ZINC000038539678 348703488 /nfs/dbraw/zinc/70/34/88/348703488.db2.gz YJWLUQOXVQSXQM-GFCCVEGCSA-N 0 3 223.291 2.091 40 0 BEABHN Cc1ccc(CN2CCC[C@H](O)C2)cc1C ZINC000038539653 348703499 /nfs/dbraw/zinc/70/34/99/348703499.db2.gz QOJZFWVYXIRUNL-AWEZNQCLSA-N 0 3 219.328 2.260 40 0 BEABHN Cc1cc(CN2CCC[C@H](O)C2)ccc1F ZINC000038539686 348704005 /nfs/dbraw/zinc/70/40/05/348704005.db2.gz YJWLUQOXVQSXQM-LBPRGKRZSA-N 0 3 223.291 2.091 40 0 BEABHN Cc1nc([C@@H]2CCC[N@@H+]2C2CCCC2)cc(=O)[n-]1 ZINC000072356826 180045992 /nfs/dbraw/zinc/04/59/92/180045992.db2.gz BAOISJKRASXGEE-ZDUSSCGKSA-N 0 3 247.342 2.158 40 0 BEABHN Cc1nc([C@@H]2CCC[N@H+]2C2CCCC2)cc(=O)[n-]1 ZINC000072356826 180045995 /nfs/dbraw/zinc/04/59/95/180045995.db2.gz BAOISJKRASXGEE-ZDUSSCGKSA-N 0 3 247.342 2.158 40 0 BEABHN Cc1nc([C@H]2CCN(C)C2)c2sccn12 ZINC000257327374 180056977 /nfs/dbraw/zinc/05/69/77/180056977.db2.gz XBBYBNKRGXZTQM-VIFPVBQESA-N 0 3 221.329 2.123 40 0 BEABHN Cc1nccc([C@@H]2CCCN(C(C)C)C2)n1 ZINC000072348352 180206988 /nfs/dbraw/zinc/20/69/88/180206988.db2.gz DUAHZOXHCXGCGS-GFCCVEGCSA-N 0 3 219.332 2.373 40 0 BEABHN CC[C@H](O)CNCc1ccccc1Cl ZINC000037688450 350286094 /nfs/dbraw/zinc/28/60/94/350286094.db2.gz AFNZQPSOTTWIOY-JTQLQIEISA-N 0 3 213.708 2.201 40 0 BEABHN CCN1CCN(c2cc(C)c(C)cc2N)CC1 ZINC000226218647 350408991 /nfs/dbraw/zinc/40/89/91/350408991.db2.gz LOZQTSMHMSENGS-UHFFFAOYSA-N 0 3 233.359 2.028 40 0 BEABHN CC[C@@H](C(=O)N1CCCNCC1)c1ccccc1 ZINC000019265806 187491435 /nfs/dbraw/zinc/49/14/35/187491435.db2.gz VZIAMEQWGYZXFS-CQSZACIVSA-N 0 3 246.354 2.002 40 0 BEABHN O=C(CNC1CC1)Nc1ccccc1Cl ZINC000019387656 363147179 /nfs/dbraw/zinc/14/71/79/363147179.db2.gz FIVMUTAOXGDWJO-UHFFFAOYSA-N 0 3 224.691 2.031 40 0 BEABHN CC(C)N(C(=O)CN)[C@@H](C)c1ccc(F)cc1 ZINC000079421196 188118397 /nfs/dbraw/zinc/11/83/97/188118397.db2.gz FDHNXNNCEKNWKS-JTQLQIEISA-N 0 3 238.306 2.082 40 0 BEABHN CC(C)Cc1nnc([C@@H](N)Cc2ccccc2)[nH]1 ZINC000095534917 188146418 /nfs/dbraw/zinc/14/64/18/188146418.db2.gz RCIFGFJVPUZILB-LBPRGKRZSA-N 0 3 244.342 2.246 40 0 BEABHN CC(C)Cc1nnc([C@@H]([NH3+])Cc2ccccc2)[n-]1 ZINC000095534917 188146420 /nfs/dbraw/zinc/14/64/20/188146420.db2.gz RCIFGFJVPUZILB-LBPRGKRZSA-N 0 3 244.342 2.246 40 0 BEABHN Cc1ccc(CN2CC[C@H](c3nnc(C)o3)C2)o1 ZINC000049169220 358062851 /nfs/dbraw/zinc/06/28/51/358062851.db2.gz JWJBTMNFXARLGB-NSHDSACASA-N 0 3 247.298 2.269 40 0 biogenic,in-vitro BEABHN CCN1CCC[C@@H]1c1cccnc1N(C)C ZINC000072212647 259526645 /nfs/dbraw/zinc/52/66/45/259526645.db2.gz PKMRIPPCDMBKPJ-GFCCVEGCSA-N 0 3 219.332 2.304 40 0 BEABHN FC(F)(F)c1ccccc1C[C@@H]1CNCCO1 ZINC000116503467 370792097 /nfs/dbraw/zinc/79/20/97/370792097.db2.gz NQQMONYJRRXYEH-SNVBAGLBSA-N 0 3 245.244 2.236 40 0 BEABHN NCc1cc2cc(F)ccc2nc1Cl ZINC000257842530 541485063 /nfs/dbraw/zinc/48/50/63/541485063.db2.gz CCRYLHNEDLPMPS-UHFFFAOYSA-N 0 3 210.639 2.486 40 0 BEABHN CCN(CC)C[C@H]1COc2ccccc2O1 ZINC000000000674 368474086 /nfs/dbraw/zinc/47/40/86/368474086.db2.gz BGWGNDUTMDMIKZ-NSHDSACASA-N 0 3 221.300 2.168 40 0 BEABHN CCNCc1c(Cl)nc2sc(C)cn12 ZINC000256052971 370636650 /nfs/dbraw/zinc/63/66/50/370636650.db2.gz PKOMMCHERPRXTI-UHFFFAOYSA-N 0 3 229.736 2.467 40 0 BEABHN OCCc1cc([C@H]2CCCN2C2CCCC2)[nH]n1 ZINC000257248461 183100119 /nfs/dbraw/zinc/10/01/19/183100119.db2.gz JDTIAEWUOLVKHU-CQSZACIVSA-N 0 3 249.358 2.024 40 0 BEABHN c1cc2c(s1)CCN[C@H]2COCC1CC1 ZINC000096526592 183372973 /nfs/dbraw/zinc/37/29/73/183372973.db2.gz HWVGGMRNIODNRW-NSHDSACASA-N 0 3 223.341 2.362 40 0 BEABHN c1coc(CNCCc2ccccn2)c1 ZINC000019916473 183392593 /nfs/dbraw/zinc/39/25/93/183392593.db2.gz YWXVVNIDMJBPNK-UHFFFAOYSA-N 0 3 202.257 2.007 40 0 in-vitro BEABHN c1cc([C@H]2CCCN(Cc3ccccn3)C2)n[nH]1 ZINC000072187691 183398942 /nfs/dbraw/zinc/39/89/42/183398942.db2.gz OKLKRMMFDLHIAK-LBPRGKRZSA-N 0 3 242.326 2.184 40 0 BEABHN CCC[C@@H](C(=O)OC)N1CCC[C@@H](C)C1 ZINC000022538666 169346273 /nfs/dbraw/zinc/34/62/73/169346273.db2.gz KXYNBVINDFDWQW-MNOVXSKESA-N 0 3 213.321 2.060 40 0 BEABHN CCC[C@@H](N)P(=O)(OCC)OCC ZINC000001707651 169393133 /nfs/dbraw/zinc/39/31/33/169393133.db2.gz KVHJLSZFDBFTDS-QMMMGPOBSA-N 0 3 209.226 2.337 40 0 BEABHN CC(C)N(CCO)Cc1ccccc1F ZINC000049801966 383824859 /nfs/dbraw/zinc/82/48/59/383824859.db2.gz DGHSBLOJBPHHLJ-UHFFFAOYSA-N 0 3 211.280 2.028 40 0 BEABHN NCc1csc(-c2ccc(F)cc2)n1 ZINC000035154829 383838744 /nfs/dbraw/zinc/83/87/44/383838744.db2.gz KXBYBKPFGPHRKC-UHFFFAOYSA-N 0 3 208.261 2.408 40 0 BEABHN Cc1ccnc(N(C)CCN2CCCCC2)c1 ZINC000001602384 383911330 /nfs/dbraw/zinc/91/13/30/383911330.db2.gz FTMMMZOCLMTVPM-UHFFFAOYSA-N 0 3 233.359 2.312 40 0 BEABHN CCCCN(CCCC)CC1OCCO1 ZINC000001734077 383934051 /nfs/dbraw/zinc/93/40/51/383934051.db2.gz ZXOKTEZNWMLANU-UHFFFAOYSA-N 0 3 215.337 2.262 40 0 BEABHN Cc1ccc([C@@H](CN)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000022166919 383984444 /nfs/dbraw/zinc/98/44/44/383984444.db2.gz JIDRSRYRCNYOIG-UMVBOHGHSA-N 0 3 248.370 2.104 40 0 BEABHN CCCCOC(OCCCC)[C@@H](C)N ZINC000002042291 383947338 /nfs/dbraw/zinc/94/73/38/383947338.db2.gz WQIXGBHYNSNMOL-SNVBAGLBSA-N 0 3 203.326 2.293 40 0 BEABHN CC(C)(C)OC(=O)N1CCN[C@@H](C(C)(C)C)C1 ZINC000071863780 384004009 /nfs/dbraw/zinc/00/40/09/384004009.db2.gz LCTYDUNZQLEACC-SNVBAGLBSA-N 0 3 242.363 2.241 40 0 BEABHN CC[C@@H](CN(C)C)C(=O)c1ccccc1 ZINC000004765057 384081294 /nfs/dbraw/zinc/08/12/94/384081294.db2.gz OLCRURYNYDPVOI-NSHDSACASA-N 0 3 205.301 2.457 40 0 BEABHN CC=CCc1nnc(C)c2c(C)[nH]nc21 ZINC000005386254 384111598 /nfs/dbraw/zinc/11/15/98/384111598.db2.gz WIXNVIOBCCNZEV-PLNGDYQASA-N 0 3 202.261 2.088 40 0 BEABHN c1csc([C@H]2CCCN(Cc3cnc[nH]3)C2)n1 ZINC000092788693 384193867 /nfs/dbraw/zinc/19/38/67/384193867.db2.gz ILFCFRFSNVJHKM-JTQLQIEISA-N 0 3 248.355 2.246 40 0 BEABHN CC(C)N1CCC[C@@H](c2cncc(N(C)C)n2)C1 ZINC000072348468 384211976 /nfs/dbraw/zinc/21/19/76/384211976.db2.gz LXKPACIODVKUTE-GFCCVEGCSA-N 0 3 248.374 2.130 40 0 BEABHN Cc1cc(C)c2cc3c(nc2c1)OCCNC3 ZINC000072373423 384218164 /nfs/dbraw/zinc/21/81/64/384218164.db2.gz UDHJEWBDDDGFBW-UHFFFAOYSA-N 0 3 228.295 2.334 40 0 BEABHN CCOc1ccc2ncc(CN)cc2c1 ZINC000072226733 384254496 /nfs/dbraw/zinc/25/44/96/384254496.db2.gz MOBUGRSAYCUBQC-UHFFFAOYSA-N 0 3 202.257 2.092 40 0 BEABHN CCCn1ccc([C@H](C)NCCOC)c1 ZINC000078406135 384443577 /nfs/dbraw/zinc/44/35/77/384443577.db2.gz UJSFNYZQDKETNA-NSHDSACASA-N 0 3 210.321 2.195 40 0 BEABHN c1cncc(-c2nccc(CN3CCCC3)n2)c1 ZINC000019341319 384516460 /nfs/dbraw/zinc/51/64/60/384516460.db2.gz IBZLTULKNNORDM-UHFFFAOYSA-N 0 3 240.310 2.134 40 0 BEABHN CCc1cccc2cc3c(nc21)OCCNC3 ZINC000019523035 384528290 /nfs/dbraw/zinc/52/82/90/384528290.db2.gz VKAANPQTVOPQEW-UHFFFAOYSA-N 0 3 228.295 2.279 40 0 BEABHN CCn1nc(N)cc1CN(C)C1CCCCC1 ZINC000408717247 384704238 /nfs/dbraw/zinc/70/42/38/384704238.db2.gz XKCISUPUONGMHW-UHFFFAOYSA-N 0 3 236.363 2.080 40 0 BEABHN FCCOc1cccc(CNC2CC2)c1 ZINC000087774262 384847748 /nfs/dbraw/zinc/84/77/48/384847748.db2.gz HJGUSJNTOBDBAU-UHFFFAOYSA-N 0 3 209.264 2.287 40 0 BEABHN CO[C@@H](CN)c1cccc2ccccc21 ZINC000062711392 384849185 /nfs/dbraw/zinc/84/91/85/384849185.db2.gz YWBSFIWNDVVIKR-ZDUSSCGKSA-N 0 3 201.269 2.486 40 0 BEABHN CO[C@H](CN)c1cccc2ccccc21 ZINC000062711395 384850246 /nfs/dbraw/zinc/85/02/46/384850246.db2.gz YWBSFIWNDVVIKR-CYBMUJFWSA-N 0 3 201.269 2.486 40 0 BEABHN FC(F)(F)c1ccc(C[C@H]2CNCCO2)cc1 ZINC000071559590 385052252 /nfs/dbraw/zinc/05/22/52/385052252.db2.gz MQDHOZCYVUDXDY-NSHDSACASA-N 0 3 245.244 2.236 40 0 BEABHN CCCN1CCC[C@@H]1c1cccnc1N ZINC000072212419 385076062 /nfs/dbraw/zinc/07/60/62/385076062.db2.gz IUUKMKSRWHYBGQ-LLVKDONJSA-N 0 3 205.305 2.211 40 0 BEABHN COc1cccc(OC)c1[C@@H]1CCCN1C ZINC000072221406 385108261 /nfs/dbraw/zinc/10/82/61/385108261.db2.gz USACXLUEJHRHBS-JTQLQIEISA-N 0 3 221.300 2.471 40 0 BEABHN COc1ncc([C@@H]2CCCN2C)cc1C ZINC000072217706 385091411 /nfs/dbraw/zinc/09/14/11/385091411.db2.gz NPDBNJLQYSNVAY-NSHDSACASA-N 0 3 206.289 2.165 40 0 BEABHN Cc1cc(N(C)C)ncc1[C@@H]1CCCN1C ZINC000072218665 385100029 /nfs/dbraw/zinc/10/00/29/385100029.db2.gz FEHBFAWECJCHDF-LBPRGKRZSA-N 0 3 219.332 2.223 40 0 BEABHN CCO[C@H](CN)c1cc(F)ccc1F ZINC000062711907 385690519 /nfs/dbraw/zinc/69/05/19/385690519.db2.gz CMTLUWBAVRYCDS-SNVBAGLBSA-N 0 3 201.216 2.001 40 0 BEABHN CCO[C@H](CN)c1ccc(F)cc1F ZINC000062711912 385692275 /nfs/dbraw/zinc/69/22/75/385692275.db2.gz CJDWEDMCTZKSBO-SNVBAGLBSA-N 0 3 201.216 2.001 40 0 BEABHN Cc1c[nH]c([C@H]2CCCN(c3ccncc3)C2)n1 ZINC000257293009 385761962 /nfs/dbraw/zinc/76/19/62/385761962.db2.gz QNUIBMQJISTPBG-LBPRGKRZSA-N 0 3 242.326 2.497 40 0 BEABHN CCOc1cc(Cl)c(CN)cc1OC ZINC000218295103 385929039 /nfs/dbraw/zinc/92/90/39/385929039.db2.gz REEYHGGGGWPFCM-UHFFFAOYSA-N 0 3 215.680 2.206 40 0 BEABHN N[C@@H]1CCNc2ccc(Br)cc21 ZINC000095742362 385883315 /nfs/dbraw/zinc/88/33/15/385883315.db2.gz ATLBJDKNFBCSSX-MRVPVSSYSA-N 0 3 227.105 2.265 40 0 BEABHN CN[C@@H](CO)c1cc(Cl)cc(Cl)c1 ZINC000038121388 386124120 /nfs/dbraw/zinc/12/41/20/386124120.db2.gz LOBORLFPAAYCBR-VIFPVBQESA-N 0 3 220.099 2.246 40 0 BEABHN CCN1CCN(c2cc(C)cc(C)c2N)CC1 ZINC000223777923 386099929 /nfs/dbraw/zinc/09/99/29/386099929.db2.gz AMJDAHXUZKZCRE-UHFFFAOYSA-N 0 3 233.359 2.028 40 0 BEABHN C[C@@H](NC[C@H](N)c1ccccc1)c1nccs1 ZINC000080310459 386239083 /nfs/dbraw/zinc/23/90/83/386239083.db2.gz XRLVYKCVJQZARP-PWSUYJOCSA-N 0 3 247.367 2.494 40 0 BEABHN CC(C)N1CCC(c2csc(N)n2)CC1 ZINC000072367737 387143201 /nfs/dbraw/zinc/14/32/01/387143201.db2.gz VQHHMSFIACOOKT-UHFFFAOYSA-N 0 3 225.361 2.313 40 0 BEABHN FC(F)c1ccc(N2CCNCC2)s1 ZINC000575629318 387827414 /nfs/dbraw/zinc/82/74/14/387827414.db2.gz QBNPZMXGEOAKHF-UHFFFAOYSA-N 0 3 218.272 2.095 40 0 BEABHN CCCCNCc1ccn(CC(F)(F)F)n1 ZINC000256051626 387858585 /nfs/dbraw/zinc/85/85/85/387858585.db2.gz JXZATFJHUTZWEF-UHFFFAOYSA-N 0 3 235.253 2.335 40 0 BEABHN CC(C)CCNCc1ccnn1C(F)F ZINC000256052611 387859990 /nfs/dbraw/zinc/85/99/90/387859990.db2.gz OAGGJSPRYUVYLY-UHFFFAOYSA-N 0 3 217.263 2.414 40 0 BEABHN CCC[C@@H](NC)C(=O)c1ccc(F)cc1 ZINC000299817271 388618236 /nfs/dbraw/zinc/61/82/36/388618236.db2.gz QBFXBDUCRNGHSA-LLVKDONJSA-N 0 3 209.264 2.397 40 0 in-vitro BEABHN CC[C@@](C)(C(=O)OC)N1CCCC[C@H]1C ZINC000248210256 388675240 /nfs/dbraw/zinc/67/52/40/388675240.db2.gz CTPRENUGVAXXEO-PWSUYJOCSA-N 0 3 213.321 2.203 40 0 BEABHN Cc1ccc([C@H](N)c2n[nH]c(C3CC3)n2)cc1 ZINC000095534158 388776972 /nfs/dbraw/zinc/77/69/72/388776972.db2.gz LPWRYHGMTDCUDU-NSHDSACASA-N 0 3 228.299 2.039 40 0 BEABHN Cc1ccc([C@H]([NH3+])c2nnc(C3CC3)[n-]2)cc1 ZINC000095534158 388776973 /nfs/dbraw/zinc/77/69/73/388776973.db2.gz LPWRYHGMTDCUDU-NSHDSACASA-N 0 3 228.299 2.039 40 0 BEABHN Cc1ccc([C@H](N)c2n[nH]c(C(C)C)n2)cc1 ZINC000095534078 388777773 /nfs/dbraw/zinc/77/77/73/388777773.db2.gz KEVOJVWUNFWRQU-NSHDSACASA-N 0 3 230.315 2.285 40 0 BEABHN Clc1cccc2c(N3CCNCC3)ccnc12 ZINC000036373888 132294908 /nfs/dbraw/zinc/29/49/08/132294908.db2.gz LANLIVCVVSGVNE-UHFFFAOYSA-N 0 3 247.729 2.298 40 0 BEABHN Cc1cc(N2CCNCC2)c2cc(F)ccc2n1 ZINC000032500256 132295119 /nfs/dbraw/zinc/29/51/19/132295119.db2.gz GAKAFZDNVSYHHC-UHFFFAOYSA-N 0 3 245.301 2.092 40 0 BEABHN Cc1cc(N2CCNCC2)nc2c(F)cccc12 ZINC000040175215 132295950 /nfs/dbraw/zinc/29/59/50/132295950.db2.gz UZRBVYIZJJBCEL-UHFFFAOYSA-N 0 3 245.301 2.092 40 0 BEABHN Brc1ccc2c(c1)OC[C@@]21CCN1 ZINC000306145649 166099669 /nfs/dbraw/zinc/09/96/69/166099669.db2.gz LXBNDDHFSOLTJL-JTQLQIEISA-N 0 3 240.100 2.030 40 0 BEABHN CC(C)O[C@H](CN)c1ccc(F)cc1F ZINC000062711801 167283309 /nfs/dbraw/zinc/28/33/09/167283309.db2.gz DPPBLWCKVUVYJP-LLVKDONJSA-N 0 3 215.243 2.390 40 0 BEABHN CCN(CC)[C@@H](CN)c1ccccc1F ZINC000038901293 169796716 /nfs/dbraw/zinc/79/67/16/169796716.db2.gz IPHWARRUKJJLTB-LBPRGKRZSA-N 0 3 210.296 2.167 40 0 BEABHN CCC(=O)[C@@H](CCN(C)C)c1ccccn1 ZINC000001675577 168252537 /nfs/dbraw/zinc/25/25/37/168252537.db2.gz ONGSHSURLCLNGD-NSHDSACASA-N 0 3 220.316 2.096 40 0 BEABHN CCC(=O)[C@H](CCN(C)C)c1ccccn1 ZINC000002045659 168253673 /nfs/dbraw/zinc/25/36/73/168253673.db2.gz ONGSHSURLCLNGD-LLVKDONJSA-N 0 3 220.316 2.096 40 0 BEABHN CCNCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000001671761 170109229 /nfs/dbraw/zinc/10/92/29/170109229.db2.gz UKIIBFWISLQIQE-UHFFFAOYSA-N 0 3 226.707 2.196 40 0 BEABHN CCOC(=O)C[C@H](N)c1cnc2ccccc2c1 ZINC000026895777 170233450 /nfs/dbraw/zinc/23/34/50/170233450.db2.gz LHXLIPYYKOVEJT-LBPRGKRZSA-N 0 3 244.294 2.188 40 0 BEABHN CC[C@@](C)(C(=O)OC)N1CCCCCC1 ZINC000022538613 171164429 /nfs/dbraw/zinc/16/44/29/171164429.db2.gz UAXGEFPROGRJKY-LBPRGKRZSA-N 0 3 213.321 2.204 40 0 BEABHN CN1CCC[C@@H]1c1nccnc1-c1cccnc1 ZINC000072386810 173037143 /nfs/dbraw/zinc/03/71/43/173037143.db2.gz GDRXEGFFTQQORY-GFCCVEGCSA-N 0 3 240.310 2.305 40 0 BEABHN CN1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 ZINC000082335691 173039402 /nfs/dbraw/zinc/03/94/02/173039402.db2.gz FZOPBHRKSYXATC-JTQLQIEISA-N 0 3 236.290 2.106 40 0 BEABHN CN1CCC[C@H]1c1nccnc1-c1cccnc1 ZINC000072386811 173059539 /nfs/dbraw/zinc/05/95/39/173059539.db2.gz GDRXEGFFTQQORY-LBPRGKRZSA-N 0 3 240.310 2.305 40 0 BEABHN COCCCNCc1cc(C)ccc1OC ZINC000035161750 174246649 /nfs/dbraw/zinc/24/66/49/174246649.db2.gz NOGZIXBXBHHFCD-UHFFFAOYSA-N 0 3 223.316 2.130 40 0 BEABHN COCCCN[C@H](C)c1ccccc1OC ZINC000020142322 174249944 /nfs/dbraw/zinc/24/99/44/174249944.db2.gz TYXNTIBEQVZQTK-LLVKDONJSA-N 0 3 223.316 2.382 40 0 BEABHN CO[C@](CN)(c1ccccc1)C(F)(F)F ZINC000044236404 174911121 /nfs/dbraw/zinc/91/11/21/174911121.db2.gz OMZTYGQMHOTWRA-SECBINFHSA-N 0 3 219.206 2.049 40 0 BEABHN COc1cc2[nH]cc(CN(C)C)c2cc1OC ZINC000001747911 175018487 /nfs/dbraw/zinc/01/84/87/175018487.db2.gz JTWOJYIJQZMOKH-UHFFFAOYSA-N 0 3 234.299 2.247 40 0 BEABHN COc1cccc(-c2nnc([C@@H]3CCCN3)o2)c1 ZINC000032102019 175237612 /nfs/dbraw/zinc/23/76/12/175237612.db2.gz XDWNODSJRMKTAN-NSHDSACASA-N 0 3 245.282 2.170 40 0 BEABHN C[C@@H](c1ccc(F)cc1)N1CCC(O)CC1 ZINC000043220467 176016211 /nfs/dbraw/zinc/01/62/11/176016211.db2.gz DTPQDUOJWMJUKR-JTQLQIEISA-N 0 3 223.291 2.343 40 0 BEABHN C[C@H](c1ccc(F)cc1)N1CCC(O)CC1 ZINC000043220468 177034100 /nfs/dbraw/zinc/03/41/00/177034100.db2.gz DTPQDUOJWMJUKR-SNVBAGLBSA-N 0 3 223.291 2.343 40 0 BEABHN CCc1cc(Nc2c(C)nn(C)c2C)ccn1 ZINC000336203951 491123943 /nfs/dbraw/zinc/12/39/43/491123943.db2.gz COHJLHSTWXTWHV-UHFFFAOYSA-N 0 3 230.315 2.160 40 0 BEABHN NC1(c2ccc(Br)cn2)CCC1 ZINC000083323830 491161114 /nfs/dbraw/zinc/16/11/14/491161114.db2.gz HNFGZABZRQMKMQ-UHFFFAOYSA-N 0 3 227.105 2.182 40 0 BEABHN