smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(F)cccc1C[N@@H+]1CC[C@@H](CF)C1 ZINC000711494282 712306229 /nfs/dbraw/zinc/30/62/29/712306229.db2.gz YUZXXWPMDFKSAD-VIFPVBQESA-N 0 0 227.254 2.323 10 10 BECERN Cc1cc(NCc2ccc(N)cc2)nc(C)n1 ZINC000037756881 178173264 /nfs/dbraw/zinc/17/32/64/178173264.db2.gz YFKMEEAJRMWJHK-UHFFFAOYSA-N 0 0 228.299 2.288 10 10 BECERN CCC(CC)NC(=O)CN(C)c1ccc(N)cc1 ZINC000049286077 168377690 /nfs/dbraw/zinc/37/76/90/168377690.db2.gz BWZHHJSUWULQIQ-UHFFFAOYSA-N 0 0 249.358 2.010 10 10 BECERN CCOc1cccc([C@@H](CC)NO)c1O ZINC000308751398 342867611 /nfs/dbraw/zinc/86/76/11/342867611.db2.gz NQIRFOXHOXSKAO-SECBINFHSA-N 0 0 211.261 2.221 10 10 BECERN Nc1ccc(Cc2nnc3n2CCCCC3)cc1 ZINC000036896159 343326688 /nfs/dbraw/zinc/32/66/88/343326688.db2.gz NCPHHZCFNVXBJO-UHFFFAOYSA-N 0 0 242.326 2.178 10 10 BECERN Nc1ccc(N2CCOC[C@H]3CCC[C@H]32)cc1 ZINC000409427794 343801694 /nfs/dbraw/zinc/80/16/94/343801694.db2.gz KZVDKKUTAOIZRN-BXUZGUMPSA-N 0 0 232.327 2.274 10 10 BECERN Nc1ccc(N2CCOC[C@H]3CCC[C@@H]32)cc1 ZINC000409427799 343801796 /nfs/dbraw/zinc/80/17/96/343801796.db2.gz KZVDKKUTAOIZRN-RISCZKNCSA-N 0 0 232.327 2.274 10 10 BECERN [N-]=[N+]=NCCc1[nH]nc2c1CSCC2 ZINC000409438845 343845441 /nfs/dbraw/zinc/84/54/41/343845441.db2.gz MRCCXAKAGKTLBZ-UHFFFAOYSA-N 0 0 209.278 2.052 10 10 BECERN [N-]=[N+]=NCc1cc(-c2ccccn2)n[nH]1 ZINC000409443766 343862917 /nfs/dbraw/zinc/86/29/17/343862917.db2.gz TYYAXUAABQKUTN-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN Nc1cnc(Cl)nc1Sc1nccs1 ZINC000236366760 344357668 /nfs/dbraw/zinc/35/76/68/344357668.db2.gz KMPOCHRNQFHXHO-UHFFFAOYSA-N 0 0 244.732 2.320 10 10 BECERN CCC[C@@H]([NH3+])c1c([O-])cc(F)cc1F ZINC000238228332 344992169 /nfs/dbraw/zinc/99/21/69/344992169.db2.gz YFUNPMDURVHHEM-MRVPVSSYSA-N 0 0 201.216 2.470 10 10 BECERN CCC(=O)NCC[C@H]1CCc2ccc(O)c(O)c21 ZINC000034615061 345837624 /nfs/dbraw/zinc/83/76/24/345837624.db2.gz NTWBSDWDYZUMAR-SNVBAGLBSA-N 0 0 249.310 2.044 10 10 BECERN Nc1ccc(Sc2nccs2)cc1N ZINC000167194968 346211951 /nfs/dbraw/zinc/21/19/51/346211951.db2.gz XZPVAAOVEJZDNV-UHFFFAOYSA-N 0 0 223.326 2.459 10 10 BECERN COc1ccc(N2CCC(=O)C2)cc1Cl ZINC000037239919 348279303 /nfs/dbraw/zinc/27/93/03/348279303.db2.gz FUKKTXOQKZZKSY-UHFFFAOYSA-N 0 0 225.675 2.128 10 10 BECERN COC(=O)c1cccnc1-n1c(C)ccc1C ZINC000219902729 350147305 /nfs/dbraw/zinc/14/73/05/350147305.db2.gz NWXYPQFCQQRTCP-UHFFFAOYSA-N 0 0 230.267 2.276 10 10 BECERN Cc1nccc(Nc2ccc(N)cc2)n1 ZINC000054935562 180207122 /nfs/dbraw/zinc/20/71/22/180207122.db2.gz LDSWIDOVBAJERH-UHFFFAOYSA-N 0 0 200.245 2.111 10 10 BECERN CC(C)COC(=O)Nc1ccc(N)cc1 ZINC000019815579 188351146 /nfs/dbraw/zinc/35/11/46/188351146.db2.gz XEPVIJLDANFVIX-UHFFFAOYSA-N 0 0 208.261 2.473 10 10 BECERN CN(C)c1ccc(OC(F)(F)F)cc1C=O ZINC000396123319 356455619 /nfs/dbraw/zinc/45/56/19/356455619.db2.gz YZFFSBQAMPYXBY-UHFFFAOYSA-N 0 0 233.189 2.464 10 10 BECERN Nc1cccc([C@@H]2CNc3ccccc3N2)n1 ZINC000616689872 369112250 /nfs/dbraw/zinc/11/22/50/369112250.db2.gz JYWJEYLBZVSGPR-LBPRGKRZSA-N 0 0 226.283 2.243 10 10 BECERN c1coc([C@@H]2CNc3ccccc3N2)n1 ZINC000616690806 369113804 /nfs/dbraw/zinc/11/38/04/369113804.db2.gz SIUFMLCJLHZJSK-JTQLQIEISA-N 0 0 201.229 2.253 10 10 BECERN Nc1ccc(CCn2cc(Cl)cn2)cc1 ZINC000038053331 181706194 /nfs/dbraw/zinc/70/61/94/181706194.db2.gz UIMDDMUJXFZFBB-UHFFFAOYSA-N 0 0 221.691 2.361 10 10 BECERN Nc1ccc(CNc2nccs2)cc1 ZINC000037670995 181707910 /nfs/dbraw/zinc/70/79/10/181707910.db2.gz GVTXLYBXYJIHCJ-UHFFFAOYSA-N 0 0 205.286 2.337 10 10 BECERN Nc1ccc(Cn2c3ccccc3oc2=O)cc1 ZINC000019400174 181709412 /nfs/dbraw/zinc/70/94/12/181709412.db2.gz ZMYNKBCWYSYGRP-UHFFFAOYSA-N 0 0 240.262 2.225 10 10 BECERN Nc1ccc(NC(=O)CCc2ccco2)cc1 ZINC000020248901 181714009 /nfs/dbraw/zinc/71/40/09/181714009.db2.gz SQJGJEVVJUDGAT-UHFFFAOYSA-N 0 0 230.267 2.433 10 10 BECERN Nc1ncccc1CSc1nccs1 ZINC000052756526 181803626 /nfs/dbraw/zinc/80/36/26/181803626.db2.gz LSCZFTLTXUMFEW-UHFFFAOYSA-N 0 0 223.326 2.413 10 10 BECERN C[C@H](CCO)Nc1c(N)cccc1Cl ZINC000132354526 371797637 /nfs/dbraw/zinc/79/76/37/371797637.db2.gz GCLQCNIRGXEHMZ-SSDOTTSWSA-N 0 0 214.696 2.105 10 10 BECERN CCCCN1CCN(c2ccc(N)cc2)C1=O ZINC000054404955 168831511 /nfs/dbraw/zinc/83/15/11/168831511.db2.gz KHKPWDLFRMXUBB-UHFFFAOYSA-N 0 0 233.315 2.311 10 10 BECERN Nc1ccc(NCc2nccs2)cc1 ZINC000039368876 372956916 /nfs/dbraw/zinc/95/69/16/372956916.db2.gz UHGZJSSEEGHEEI-UHFFFAOYSA-N 0 0 205.286 2.337 10 10 BECERN OCc1cccc(-c2ccc(O)c(O)c2)c1 ZINC000067803016 183167398 /nfs/dbraw/zinc/16/73/98/183167398.db2.gz ACUJLDQWUXLOTB-UHFFFAOYSA-N 0 0 216.236 2.257 10 10 BECERN Oc1ccc(Cl)cc1CNc1cn[nH]c1 ZINC000035763852 183273614 /nfs/dbraw/zinc/27/36/14/183273614.db2.gz PNIXAXQYRUEZPI-UHFFFAOYSA-N 0 0 223.663 2.381 10 10 BECERN Oc1cc(-c2ccccc2)cc(O)c1O ZINC000006116662 183255406 /nfs/dbraw/zinc/25/54/06/183255406.db2.gz IVQGJZCJWJVSJX-UHFFFAOYSA-N 0 0 202.209 2.470 10 10 BECERN CCCNC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000095938601 169212923 /nfs/dbraw/zinc/21/29/23/169212923.db2.gz OEUMNWZLLCBBRX-YFHOEESVSA-N 0 0 232.327 2.292 10 10 BECERN CCCNC(=O)[C@H](C)N(CC)c1ccc(N)cc1 ZINC000063114761 169244522 /nfs/dbraw/zinc/24/45/22/169244522.db2.gz VLKLUMOWCRLXCX-NSHDSACASA-N 0 0 249.358 2.010 10 10 BECERN CNc1ccc(Oc2ccc(N)cn2)cc1 ZINC000011730766 384537382 /nfs/dbraw/zinc/53/73/82/384537382.db2.gz BTKCUTBYAKJSGW-UHFFFAOYSA-N 0 0 215.256 2.498 10 10 BECERN CN(Cc1ccccc1O)C(=O)[C@@H]1CC1(C)C ZINC000124586127 386095725 /nfs/dbraw/zinc/09/57/25/386095725.db2.gz NZSXUSJPZWILPY-NSHDSACASA-N 0 0 233.311 2.397 10 10 BECERN CCC[C@@](C)(O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226608124 386344779 /nfs/dbraw/zinc/34/47/79/386344779.db2.gz PYMVYCWNSOKBTO-CYBMUJFWSA-N 0 0 241.306 2.172 10 10 BECERN Fc1cncc(Sc2nccs2)n1 ZINC000575594879 386369853 /nfs/dbraw/zinc/36/98/53/386369853.db2.gz ZPRINOXXHUFWJQ-UHFFFAOYSA-N 0 0 213.262 2.223 10 10 BECERN [NH3+][C@H](CC(F)F)c1cccc(F)c1[O-] ZINC000575437924 387112707 /nfs/dbraw/zinc/11/27/07/387112707.db2.gz YWJREJUOHPDBQJ-SSDOTTSWSA-N 0 0 205.179 2.186 10 10 BECERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])C1CC1 ZINC000165149746 388251407 /nfs/dbraw/zinc/25/14/07/388251407.db2.gz REIRERKLYFXGFK-MRVPVSSYSA-N 0 0 209.264 2.419 10 10 BECERN [NH3+][C@@H](CCF)c1cccc(Cl)c1[O-] ZINC000575439545 388629197 /nfs/dbraw/zinc/62/91/97/388629197.db2.gz GKUDZZJZANCPFX-QMMMGPOBSA-N 0 0 203.644 2.405 10 10 BECERN CC(C)CCOC(=O)Cc1ccc(N)cc1 ZINC000001855808 166869895 /nfs/dbraw/zinc/86/98/95/166869895.db2.gz VBJHYWMJUDDSEE-UHFFFAOYSA-N 0 0 221.300 2.401 10 10 BECERN CCOC(=O)[C@@H](C)N(CC)c1ccc(N)cc1 ZINC000063114675 170247122 /nfs/dbraw/zinc/24/71/22/170247122.db2.gz KPHQBVTYYOFISW-SNVBAGLBSA-N 0 0 236.315 2.047 10 10 BECERN CCOC(=O)[C@H](C)N(CC)c1ccc(N)cc1 ZINC000063114673 170266229 /nfs/dbraw/zinc/26/62/29/170266229.db2.gz KPHQBVTYYOFISW-JTQLQIEISA-N 0 0 236.315 2.047 10 10 BECERN CC[C@H](C)NC(=O)[C@H](C)N(C)c1ccc(N)cc1 ZINC000020422574 171333321 /nfs/dbraw/zinc/33/33/21/171333321.db2.gz DXLLQQPDIJNDLW-QWRGUYRKSA-N 0 0 249.358 2.008 10 10 BECERN CN(C(=O)COc1ccc(N)cc1)C1=CCCC1 ZINC000038055561 172311111 /nfs/dbraw/zinc/31/11/11/172311111.db2.gz AMYHFFCFXKSQQW-UHFFFAOYSA-N 0 0 246.310 2.174 10 10 BECERN CN(C)c1ccc(CNc2cncnc2)cc1 ZINC000082712212 172554043 /nfs/dbraw/zinc/55/40/43/172554043.db2.gz JYIUGTSEIVSVKQ-UHFFFAOYSA-N 0 0 228.299 2.155 10 10 BECERN CN(Cc1ccc(N)cc1)C(=O)CC(F)(F)F ZINC000035360172 172854950 /nfs/dbraw/zinc/85/49/50/172854950.db2.gz KGNLFKIBRUYCFT-UHFFFAOYSA-N 0 0 246.232 2.180 10 10 BECERN CN1CCc2cc(CNC(=O)C(C)(C)C)ccc21 ZINC000169810539 173170955 /nfs/dbraw/zinc/17/09/55/173170955.db2.gz LFDGJLWKBGMMQU-UHFFFAOYSA-N 0 0 246.354 2.341 10 10 BECERN COc1ccc2c(c1)NCC[C@@H]1CCCN21 ZINC000082368155 175211432 /nfs/dbraw/zinc/21/14/32/175211432.db2.gz AXHFTNHSXPEUOK-JTQLQIEISA-N 0 0 218.300 2.480 10 10 BECERN C[C@@H](Nc1ccc(N)cc1)[C@H]1CCCO1 ZINC000035734647 175931344 /nfs/dbraw/zinc/93/13/44/175931344.db2.gz WAVOSPHLLVVGFQ-BXKDBHETSA-N 0 0 206.289 2.248 10 10 BECERN C[C@@H](Oc1ccc(N)cc1)C(=O)N1CCCCC1 ZINC000020387808 176004777 /nfs/dbraw/zinc/00/47/77/176004777.db2.gz LABLTADQDANMFL-LLVKDONJSA-N 0 0 248.326 2.049 10 10 BECERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@H]1CCCO1 ZINC000038089486 176025039 /nfs/dbraw/zinc/02/50/39/176025039.db2.gz ZECFRHBYMYEELT-GXFFZTMASA-N 0 0 249.310 2.091 10 10 BECERN C[C@H](Oc1ccc(N)cc1)C(=O)N1CCCCC1 ZINC000020387814 177023184 /nfs/dbraw/zinc/02/31/84/177023184.db2.gz LABLTADQDANMFL-NSHDSACASA-N 0 0 248.326 2.049 10 10 BECERN C[C@H](c1ccc(N(C)C)cc1)n1nccc1N ZINC000037902535 177033866 /nfs/dbraw/zinc/03/38/66/177033866.db2.gz GNOAAWVKZOWXCK-SNVBAGLBSA-N 0 0 230.315 2.141 10 10 BECERN C[C@H]1CCCN(C(=O)CCc2ccc(N)cc2)C1 ZINC000020186680 177091705 /nfs/dbraw/zinc/09/17/05/177091705.db2.gz JHFNHVKJDDCGHI-LBPRGKRZSA-N 0 0 246.354 2.460 10 10 BECERN CC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@@H]1C ZINC000238853156 519472225 /nfs/dbraw/zinc/47/22/25/519472225.db2.gz ILXBGNIHEIOXEL-QPUJVOFHSA-N 0 0 204.273 2.030 10 10 BECERN COc1ccc(N2CCC(=O)C[C@H]2C)c(OC)c1 ZINC000049708146 536668449 /nfs/dbraw/zinc/66/84/49/536668449.db2.gz JIUYUFAOTFZSIF-SNVBAGLBSA-N 0 0 249.310 2.262 10 10 BECERN Cc1cc(Br)c([O-])c([C@H](C)[NH3+])c1 ZINC000024863161 591274044 /nfs/dbraw/zinc/27/40/44/591274044.db2.gz OCUNYYHZQCQDIR-LURJTMIESA-N 0 0 230.105 2.483 10 10 BECERN COC(=O)/C=C(\C)c1ccc(N(C)C)cc1 ZINC000216278314 592015442 /nfs/dbraw/zinc/01/54/42/592015442.db2.gz QAPHEVNFJIYJGF-MDZDMXLPSA-N 0 0 219.284 2.329 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CC1CCOCC1 ZINC000158769464 632485934 /nfs/dbraw/zinc/48/59/34/632485934.db2.gz JNEQCWXLMBUQGB-UHFFFAOYSA-N 0 0 239.290 2.048 10 10 BECERN CC(C)[C@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226611770 187321207 /nfs/dbraw/zinc/32/12/07/187321207.db2.gz MXUZXZKFTZNPGN-LBPRGKRZSA-N 0 0 241.306 2.028 10 10 BECERN Cc1cc(COc2ccc(N)cc2)on1 ZINC000038055851 178049458 /nfs/dbraw/zinc/04/94/58/178049458.db2.gz QIZUTXITVHBBTA-UHFFFAOYSA-N 0 0 204.229 2.144 10 10 BECERN Cc1cc(Cl)c([O-])c(C[NH3+])c1Cl ZINC000029225493 178061289 /nfs/dbraw/zinc/06/12/89/178061289.db2.gz QAOLGUWTJHSZJR-UHFFFAOYSA-N 0 0 206.072 2.466 10 10 BECERN Cc1cc(N)ccc1N1C(=O)CC(C)(C)CC1=O ZINC000061824435 178105670 /nfs/dbraw/zinc/10/56/70/178105670.db2.gz GVZGSSDDNNOYRE-UHFFFAOYSA-N 0 0 246.310 2.257 10 10 BECERN Cc1ccc(C(=O)C(=O)C(=O)OC(C)(C)C)cc1 ZINC000002506565 178370462 /nfs/dbraw/zinc/37/04/62/178370462.db2.gz TWXSPJNTJUKJMD-UHFFFAOYSA-N 0 0 248.278 2.089 10 10 BECERN [NH3+][C@H](CF)c1c([O-])c(Cl)ccc1F ZINC000306655342 361861053 /nfs/dbraw/zinc/86/10/53/361861053.db2.gz KMNIBVXSJGZBID-ZCFIWIBFSA-N 0 0 207.607 2.154 10 10 BECERN C[C@H]1CSCCN1c1ccc(N)cc1 ZINC000070534728 398330366 /nfs/dbraw/zinc/33/03/66/398330366.db2.gz ZLSPYBZIIQQETF-VIFPVBQESA-N 0 0 208.330 2.211 10 10 BECERN Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O ZINC000013862817 343107431 /nfs/dbraw/zinc/10/74/31/343107431.db2.gz UYLSKNZAXKMXKJ-UHFFFAOYSA-N 0 0 223.231 2.315 10 10 BECERN COc1ccc2c(c1)C(=O)c1ccoc1C2=O ZINC000014492401 343125341 /nfs/dbraw/zinc/12/53/41/343125341.db2.gz WIFKOYIANVGHDF-UHFFFAOYSA-N 0 0 228.203 2.064 10 10 BECERN CC(=O)N(C)Cc1cc(Cl)ccc1O ZINC000238289552 343254057 /nfs/dbraw/zinc/25/40/57/343254057.db2.gz VRRRQKMDRMEUPS-UHFFFAOYSA-N 0 0 213.664 2.024 10 10 BECERN CCCc1noc(Cc2ccc(N)cc2)n1 ZINC000036915773 343327577 /nfs/dbraw/zinc/32/75/77/343327577.db2.gz KPDDQSVZTBMBSX-UHFFFAOYSA-N 0 0 217.272 2.195 10 10 BECERN CCC[C@H]([NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000309350809 343302798 /nfs/dbraw/zinc/30/27/98/343302798.db2.gz OQTABBOPDFCFGH-VIFPVBQESA-N 0 0 227.235 2.029 10 10 BECERN CC(C)CC(=O)NCCCc1ccc(N)cc1 ZINC000033465265 187256789 /nfs/dbraw/zinc/25/67/89/187256789.db2.gz LGFNABLCMUDYIG-UHFFFAOYSA-N 0 0 234.343 2.364 10 10 BECERN Cc1c(Cl)cc(C[NH3+])c([O-])c1Cl ZINC000039105540 343384872 /nfs/dbraw/zinc/38/48/72/343384872.db2.gz PDUVOEFULHWGBT-UHFFFAOYSA-N 0 0 206.072 2.466 10 10 BECERN CN(c1ccc(N)cc1)[C@H]1CCSC1 ZINC000037174397 343778349 /nfs/dbraw/zinc/77/83/49/343778349.db2.gz RRBHVWBDBYUDIM-NSHDSACASA-N 0 0 208.330 2.211 10 10 BECERN CCOC[C@H]1CCCN1c1ccc(N)cc1 ZINC000409425039 343818153 /nfs/dbraw/zinc/81/81/53/343818153.db2.gz DUKWQSUIJAYQMQ-CYBMUJFWSA-N 0 0 220.316 2.274 10 10 BECERN [N-]=[N+]=NCc1c[nH]nc1C1CCOCC1 ZINC000409441329 343859115 /nfs/dbraw/zinc/85/91/15/343859115.db2.gz RBLFXIHMFOHYBI-UHFFFAOYSA-N 0 0 207.237 2.114 10 10 BECERN CCC[C@@H]([NH3+])c1cc(F)cc(C(=O)[O-])c1O ZINC000309350803 347038474 /nfs/dbraw/zinc/03/84/74/347038474.db2.gz OQTABBOPDFCFGH-SECBINFHSA-N 0 0 227.235 2.029 10 10 BECERN CCC[C@@H]([NH3+])c1cc(F)cc([N+](=O)[O-])c1[O-] ZINC000309342984 347037858 /nfs/dbraw/zinc/03/78/58/347037858.db2.gz HSPMPXMOEATCRR-MRVPVSSYSA-N 0 0 228.223 2.239 10 10 BECERN [NH3+][C@H](CCO)c1cc(Cl)cc(Cl)c1[O-] ZINC000044232091 344987372 /nfs/dbraw/zinc/98/73/72/344987372.db2.gz ISMMTGLQDMGOQT-MRVPVSSYSA-N 0 0 236.098 2.081 10 10 BECERN [NH3+][C@@H](CCO)c1cc(Cl)cc(Cl)c1[O-] ZINC000044232094 344987927 /nfs/dbraw/zinc/98/79/27/344987927.db2.gz ISMMTGLQDMGOQT-QMMMGPOBSA-N 0 0 236.098 2.081 10 10 BECERN CNc1snnc1CSc1nccs1 ZINC000050839291 345503797 /nfs/dbraw/zinc/50/37/97/345503797.db2.gz MUIYXFALQXMDBC-UHFFFAOYSA-N 0 0 244.370 2.329 10 10 BECERN CCC(=O)NCC[C@@H]1CCc2ccc(O)c(O)c21 ZINC000034615059 345837859 /nfs/dbraw/zinc/83/78/59/345837859.db2.gz NTWBSDWDYZUMAR-JTQLQIEISA-N 0 0 249.310 2.044 10 10 BECERN Cc1nccn1CCn1ccc2cc(N)ccc21 ZINC000049330474 180262329 /nfs/dbraw/zinc/26/23/29/180262329.db2.gz SAFJMJYZYUNXCZ-UHFFFAOYSA-N 0 0 240.310 2.429 10 10 BECERN CCCSCC(=O)c1ccc(O)c(O)c1 ZINC000037353502 362966600 /nfs/dbraw/zinc/96/66/00/362966600.db2.gz IRQBGHFFCTUVHV-UHFFFAOYSA-N 0 0 226.297 2.424 10 10 BECERN [NH3+][C@@H](CF)c1ccc(F)c(Cl)c1[O-] ZINC000306824538 351132374 /nfs/dbraw/zinc/13/23/74/351132374.db2.gz WAVLDCFJHYBTGO-LURJTMIESA-N 0 0 207.607 2.154 10 10 BECERN CC1(C)O[C@@H](CN=[N+]=[N-])[C@H](CN=[N+]=[N-])O1 ZINC000036459927 187931786 /nfs/dbraw/zinc/93/17/86/187931786.db2.gz WKUDIXUQDVOCCE-WDSKDSINSA-N 0 0 212.213 2.127 10 10 BECERN CC(C)CNC(=O)CCCc1ccc(N)cc1 ZINC000049826928 187952836 /nfs/dbraw/zinc/95/28/36/187952836.db2.gz NZEHOYXZIGATAQ-UHFFFAOYSA-N 0 0 234.343 2.364 10 10 BECERN O=C1SCC(=S)N1c1ccccc1O ZINC000006222434 188278284 /nfs/dbraw/zinc/27/82/84/188278284.db2.gz MPFKOWSRLZOYGQ-UHFFFAOYSA-N 0 0 225.294 2.393 10 10 BECERN CN(C)c1ccc(OC2CC2)cc1N(C)C ZINC000095721088 188320692 /nfs/dbraw/zinc/32/06/92/188320692.db2.gz AVVUQAPCBPPZPU-UHFFFAOYSA-N 0 0 220.316 2.360 10 10 BECERN CCCCCC(=O)C1=C(O)C(=O)CCC1 ZINC000122642570 538115042 /nfs/dbraw/zinc/11/50/42/538115042.db2.gz IARCQBFQIYFNHF-VIFPVBQESA-N 0 0 210.273 2.074 10 10 BECERN Cc1ccc(C)n1-c1cc(C(C)(C)O)n(C)n1 ZINC000584619461 358286251 /nfs/dbraw/zinc/28/62/51/358286251.db2.gz PWDKIWNRJPARGZ-UHFFFAOYSA-N 0 0 233.315 2.055 10 10 BECERN CSC(=S)N1N[C@@]1(C)c1ccccc1O ZINC000584650722 358305050 /nfs/dbraw/zinc/30/50/50/358305050.db2.gz GQVBEFLHJCRIPE-RWANSRKNSA-N 0 0 240.353 2.033 10 10 BECERN COc1c2ccoc2[nH]c2c(O)c(=O)ccc1-2 ZINC000584636199 358320663 /nfs/dbraw/zinc/32/06/63/358320663.db2.gz TWEVTOKQQOGNGQ-UHFFFAOYSA-N 0 0 231.207 2.401 10 10 BECERN C[C@@H](NO)c1cc(Br)ccc1O ZINC000238409503 360996593 /nfs/dbraw/zinc/99/65/93/360996593.db2.gz VKIYJVSGWCTMEQ-RXMQYKEDSA-N 0 0 232.077 2.195 10 10 BECERN O[C@@H]1CCCN(c2ccc(-c3ncco3)cc2)C1 ZINC000208792684 370572754 /nfs/dbraw/zinc/57/27/54/370572754.db2.gz GABWSJTUGPGPPD-CYBMUJFWSA-N 0 0 244.294 2.303 10 10 BECERN Nc1ccc(CCOCCc2ccccn2)cc1 ZINC000035677408 181704618 /nfs/dbraw/zinc/70/46/18/181704618.db2.gz PBLCDGGAYPMCEG-UHFFFAOYSA-N 0 0 242.322 2.466 10 10 BECERN Nc1ccc(CSc2ncccn2)cc1 ZINC000019869717 181707207 /nfs/dbraw/zinc/70/72/07/181707207.db2.gz XHEXKBSXUMHKRV-UHFFFAOYSA-N 0 0 217.297 2.351 10 10 BECERN Nc1ccc(Nc2ncnc3c2CCC3)cc1 ZINC000061276468 181720559 /nfs/dbraw/zinc/72/05/59/181720559.db2.gz DLDXILRARAWDSO-UHFFFAOYSA-N 0 0 226.283 2.291 10 10 BECERN [O-]c1cc(F)cc(F)c1[C@H]1CCCC[NH2+]1 ZINC000215656608 371607518 /nfs/dbraw/zinc/60/75/18/371607518.db2.gz CKWANVDKGSGDQQ-SECBINFHSA-N 0 0 213.227 2.485 10 10 BECERN [O-]c1c(F)cc(Cl)cc1[C@@H]1CC[NH2+]1 ZINC000306842344 372072147 /nfs/dbraw/zinc/07/21/47/372072147.db2.gz BVHJGJUZVHIQQR-QMMMGPOBSA-N 0 0 201.628 2.219 10 10 BECERN Nc1ccc(Sc2nccs2)cn1 ZINC000040676441 373592603 /nfs/dbraw/zinc/59/26/03/373592603.db2.gz WTTQTPCLBWEJNJ-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN O=C(NCc1ccccc1)c1ccc(O)c(O)c1 ZINC000040763421 182257483 /nfs/dbraw/zinc/25/74/83/182257483.db2.gz ASKMZCDVKJSJLX-UHFFFAOYSA-N 0 0 243.262 2.028 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1ccccn1 ZINC000083358641 183255454 /nfs/dbraw/zinc/25/54/54/183255454.db2.gz GZXASCSICUGZNQ-UHFFFAOYSA-N 0 0 232.258 2.216 10 10 BECERN O=C1NN(c2ccccc2)C(=O)C12CCCCC2 ZINC000095931786 384410758 /nfs/dbraw/zinc/41/07/58/384410758.db2.gz MUSDGDGZYDTPPU-UHFFFAOYSA-N 0 0 244.294 2.015 10 10 BECERN C[C@H]([NH2+][C@H]1CCCOC1)c1ccc(F)cc1[O-] ZINC000109546030 385174150 /nfs/dbraw/zinc/17/41/50/385174150.db2.gz QBICLXFCBCYULK-ONGXEEELSA-N 0 0 239.290 2.361 10 10 BECERN [NH3+][C@@H](CC(F)F)c1cccc(F)c1[O-] ZINC000575440003 387127708 /nfs/dbraw/zinc/12/77/08/387127708.db2.gz YWJREJUOHPDBQJ-ZETCQYMHSA-N 0 0 205.179 2.186 10 10 BECERN CC(=O)[C@]1(/N=N/c2cccc([N+](=O)[O-])c2)N=C1C ZINC000103176384 388582541 /nfs/dbraw/zinc/58/25/41/388582541.db2.gz VBMBWTGDRXAKGT-JKJHPVACSA-N 0 0 246.226 2.438 10 10 BECERN CCCN1CCNc2cc(OC)c(OC)cc21 ZINC000057923672 132366947 /nfs/dbraw/zinc/36/69/47/132366947.db2.gz QFNAVDLECRHWHX-UHFFFAOYSA-N 0 0 236.315 2.346 10 10 BECERN CC(=O)c1ccccc1NC(=O)CN=[N+]=[N-] ZINC000103749762 166482067 /nfs/dbraw/zinc/48/20/67/166482067.db2.gz ZOWBKTSYFITIBY-UHFFFAOYSA-N 0 0 218.216 2.138 10 10 BECERN CC[NH2+]Cc1cccc(Br)c1[O-] ZINC000042411484 170128108 /nfs/dbraw/zinc/12/81/08/170128108.db2.gz RYPCHRFSWKVAFK-UHFFFAOYSA-N 0 0 230.105 2.264 10 10 BECERN CCOC(=O)C(=CO)c1ccc(C)cc1 ZINC000205084690 170179961 /nfs/dbraw/zinc/17/99/61/170179961.db2.gz FDUGEJSQIRWIKE-DHZHZOJOSA-N 0 0 206.241 2.457 10 10 BECERN CCOC(=O)C(C=O)c1ccccc1C ZINC000100270107 170180291 /nfs/dbraw/zinc/18/02/91/170180291.db2.gz NFFVYZINOHIIAI-DHZHZOJOSA-N 0 0 206.241 2.457 10 10 BECERN CCn1ccnc1Cc1ccc(N)cc1 ZINC000082734748 172226668 /nfs/dbraw/zinc/22/66/68/172226668.db2.gz UNJKTWYUHSJCHX-UHFFFAOYSA-N 0 0 201.273 2.076 10 10 BECERN COc1cc2c(cc1OC)N1CCC[C@@H]1CN2 ZINC000076680907 175024382 /nfs/dbraw/zinc/02/43/82/175024382.db2.gz VPMWJXDZJGKIEV-SECBINFHSA-N 0 0 234.299 2.098 10 10 BECERN COc1cc2c(cc1OC)N1CCC[C@H]1CN2 ZINC000076680908 175024697 /nfs/dbraw/zinc/02/46/97/175024697.db2.gz VPMWJXDZJGKIEV-VIFPVBQESA-N 0 0 234.299 2.098 10 10 BECERN COc1ccc(N(C)Cc2nccn2C)cc1F ZINC000121821404 175135938 /nfs/dbraw/zinc/13/59/38/175135938.db2.gz QFJHUNLQNOGHQN-UHFFFAOYSA-N 0 0 249.289 2.204 10 10 BECERN COc1ccc(Nc2ccc(N)cn2)c(OC)c1 ZINC000019951210 175156136 /nfs/dbraw/zinc/15/61/36/175156136.db2.gz RUJMHHAQLIMNGJ-UHFFFAOYSA-N 0 0 245.282 2.425 10 10 BECERN C[C@@H]1CC[C@H](C)CN1C(=O)c1cccc(O)c1O ZINC000126460717 177185252 /nfs/dbraw/zinc/18/52/52/177185252.db2.gz LFBIWKBSCQBNKU-VHSXEESVSA-N 0 0 249.310 2.358 10 10 BECERN C[C@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000226617623 177370036 /nfs/dbraw/zinc/37/00/36/177370036.db2.gz ACONUDNYVZHPOD-GXSJLCMTSA-N 0 0 239.290 2.188 10 10 BECERN C[C@H]1C[C@H]1CN(C)c1cc2c(cc1N)OCCO2 ZINC000104406664 177379571 /nfs/dbraw/zinc/37/95/71/177379571.db2.gz PEMPVRAUMBQMDP-UWVGGRQHSA-N 0 0 248.326 2.132 10 10 BECERN COc1ccc(N2CCC(=O)C[C@H]2C)cc1OC ZINC000049707748 536668485 /nfs/dbraw/zinc/66/84/85/536668485.db2.gz OMQOCZFSXUYHGH-SNVBAGLBSA-N 0 0 249.310 2.262 10 10 BECERN CCOC[C@@H](C)[NH2+][C@@H](C)c1ccccc1O ZINC000044688679 640450390 /nfs/dbraw/zinc/45/03/90/640450390.db2.gz PDIYSYCEVSBZRQ-MNOVXSKESA-N 0 0 223.316 2.468 10 10 BECERN Nc1ccc(NC(=O)[C@@H]2C[C@H]3C[C@H]3C2)cc1 ZINC000250008628 644745882 /nfs/dbraw/zinc/74/58/82/644745882.db2.gz VACMXKIWIQZHEQ-ILWJIGKKSA-N 0 0 216.284 2.253 10 10 BECERN C[C@@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708389443 711956902 /nfs/dbraw/zinc/95/69/02/711956902.db2.gz KURCDQDUBXKZMK-LHLIQPBNSA-N 0 0 213.227 2.168 10 10 BECERN Oc1ccc(/C=C/Br)cc1O ZINC000685963618 538910415 /nfs/dbraw/zinc/91/04/15/538910415.db2.gz AQTFAOMEWSQEFO-ONEGZZNKSA-N 0 0 215.046 2.463 10 10 BECERN Cc1cc(NC(=O)CCc2ccc(N)cc2)no1 ZINC000038051639 178128676 /nfs/dbraw/zinc/12/86/76/178128676.db2.gz BHIRBDYQLRVHBK-UHFFFAOYSA-N 0 0 245.282 2.137 10 10 BECERN Cc1cc(O)c(O)cc1Br ZINC000039096439 178197094 /nfs/dbraw/zinc/19/70/94/178197094.db2.gz UJOPSAXOAYKHTR-UHFFFAOYSA-N 0 0 203.035 2.169 10 10 BECERN Cc1cc2ncnn2c(Oc2ccc(N)cc2)c1 ZINC000038056447 178214106 /nfs/dbraw/zinc/21/41/06/178214106.db2.gz OHFZLKJLNGQDPY-UHFFFAOYSA-N 0 0 240.266 2.412 10 10 BECERN Cc1cc(OCc2ccc(N)cc2)nc(C)n1 ZINC000037756851 178211876 /nfs/dbraw/zinc/21/18/76/178211876.db2.gz MINZRCFYZBAUDC-UHFFFAOYSA-N 0 0 229.283 2.255 10 10 BECERN Cc1ccc(C(=O)C(=O)c2cccnc2)cc1 ZINC000021996471 178371855 /nfs/dbraw/zinc/37/18/55/178371855.db2.gz NBCBJEXDJGFDKO-UHFFFAOYSA-N 0 0 225.247 2.456 10 10 BECERN CCCC[C@@H](NO)c1ccc(O)cc1O ZINC000308758713 346909405 /nfs/dbraw/zinc/90/94/05/346909405.db2.gz FHEKBZSCDBHPGS-SNVBAGLBSA-N 0 0 211.261 2.308 10 10 BECERN O=C(OCC1=CC=CCC1=S)c1cccnc1 ZINC000021303164 343009334 /nfs/dbraw/zinc/00/93/34/343009334.db2.gz UXQOUTRUKBJEEZ-UHFFFAOYSA-N 0 0 245.303 2.495 10 10 BECERN Nc1ccc(OCCO[C@@H]2CCCCO2)cc1 ZINC000118736066 343054202 /nfs/dbraw/zinc/05/42/02/343054202.db2.gz ZBBQZARKGJOUKD-CYBMUJFWSA-N 0 0 237.299 2.191 10 10 BECERN CCC[C@H]([NH3+])c1c(F)ccc(C(=O)[O-])c1O ZINC000309317340 343220916 /nfs/dbraw/zinc/22/09/16/343220916.db2.gz LDNBPOABVYDEBS-QMMMGPOBSA-N 0 0 227.235 2.029 10 10 BECERN CCN1C(=O)/C(=C\c2ccc[nH]2)SC1=S ZINC000096505735 343754971 /nfs/dbraw/zinc/75/49/71/343754971.db2.gz ANUITJNKUAXUPX-SOFGYWHQSA-N 0 0 238.337 2.236 10 10 BECERN Nc1ccc(N2CCOC[C@@H]3CCC[C@@H]32)cc1 ZINC000409427798 343801818 /nfs/dbraw/zinc/80/18/18/343801818.db2.gz KZVDKKUTAOIZRN-FZMZJTMJSA-N 0 0 232.327 2.274 10 10 BECERN Cn1ccn2nc(C3CC3)c(CN=[N+]=[N-])c12 ZINC000409437988 343849233 /nfs/dbraw/zinc/84/92/33/343849233.db2.gz JWEAAANICHYJDT-UHFFFAOYSA-N 0 0 216.248 2.361 10 10 BECERN Nc1ccc(OCCCCCCO)cc1 ZINC000215390763 344366596 /nfs/dbraw/zinc/36/65/96/344366596.db2.gz AXIVXNZYOFGQKT-UHFFFAOYSA-N 0 0 209.289 2.200 10 10 BECERN OCc1cccnc1Sc1nccs1 ZINC000236515380 344394161 /nfs/dbraw/zinc/39/41/61/344394161.db2.gz FVWNMQSCGRHCNE-UHFFFAOYSA-N 0 0 224.310 2.182 10 10 BECERN Nc1ccc(N2CCC3(CCO3)CC2)cc1 ZINC000220969400 344650649 /nfs/dbraw/zinc/65/06/49/344650649.db2.gz WQMWONBDPLNPHM-UHFFFAOYSA-N 0 0 218.300 2.028 10 10 BECERN CC1(C)CCCN1C(=O)c1cccc(O)c1O ZINC000126405134 345117843 /nfs/dbraw/zinc/11/78/43/345117843.db2.gz MERRYSSCEFPOOH-UHFFFAOYSA-N 0 0 235.283 2.112 10 10 BECERN CCOC(=O)C(=O)C(=O)CC1CCCCCC1 ZINC000146757785 345987164 /nfs/dbraw/zinc/98/71/64/345987164.db2.gz BFMPNXJJMJOXJH-UHFFFAOYSA-N 0 0 240.299 2.048 10 10 BECERN Cc1nc(CNCc2ccc(N)cc2)cs1 ZINC000049539028 179969996 /nfs/dbraw/zinc/96/99/96/179969996.db2.gz YQNYRZPUQZAOBF-UHFFFAOYSA-N 0 0 233.340 2.324 10 10 BECERN Cc1ncsc1C(=O)Nc1ccc(N)cc1 ZINC000019410621 180307530 /nfs/dbraw/zinc/30/75/30/180307530.db2.gz WZTCLFPNSSIYED-UHFFFAOYSA-N 0 0 233.296 2.286 10 10 BECERN Cc1nn(C)c(C)c1NCc1ccc(O)c(O)c1 ZINC000020134736 180343645 /nfs/dbraw/zinc/34/36/45/180343645.db2.gz UKZUZXWQEIFFQP-UHFFFAOYSA-N 0 0 247.298 2.060 10 10 BECERN [O-]c1c(Br)cc(F)cc1[C@H]1CC[NH2+]1 ZINC000306944669 351372479 /nfs/dbraw/zinc/37/24/79/351372479.db2.gz YOQOIFJOHYVGIJ-MRVPVSSYSA-N 0 0 246.079 2.328 10 10 BECERN CC1(C)OC(=O)C(=C/C=C\c2ccco2)C(=O)O1 ZINC000005823774 188277513 /nfs/dbraw/zinc/27/75/13/188277513.db2.gz ACOXJIJEMCZUIA-HYXAFXHYSA-N 0 0 248.234 2.055 10 10 BECERN O=C1SCC(=S)N1c1cccc(O)c1 ZINC000006220796 188278331 /nfs/dbraw/zinc/27/83/31/188278331.db2.gz IZXYHHVVCIPIDB-UHFFFAOYSA-N 0 0 225.294 2.393 10 10 BECERN CCOC(=O)CSCc1ccc(N)cc1 ZINC000036337086 188278746 /nfs/dbraw/zinc/27/87/46/188278746.db2.gz VLQZHIMXTWWCTA-UHFFFAOYSA-N 0 0 225.313 2.065 10 10 BECERN Cc1ncsc1C(=O)N(C)c1ccc(N)cc1 ZINC000034939033 188285082 /nfs/dbraw/zinc/28/50/82/188285082.db2.gz IGZOBLHFOYWTNC-UHFFFAOYSA-N 0 0 247.323 2.310 10 10 BECERN COC(=O)C(=O)CCCCCc1ccc(N)cc1 ZINC000584652649 358307570 /nfs/dbraw/zinc/30/75/70/358307570.db2.gz OXDFUTJRMJCLPL-UHFFFAOYSA-N 0 0 249.310 2.114 10 10 BECERN CC[C@H](NO)c1cc(Cl)ccc1O ZINC000306390711 359754161 /nfs/dbraw/zinc/75/41/61/359754161.db2.gz YUZQQASQBIUXAA-QMMMGPOBSA-N 0 0 201.653 2.476 10 10 BECERN Cc1cc(C)c(S(=O)(=O)[N-][N+]#N)s1 ZINC000306418144 359826314 /nfs/dbraw/zinc/82/63/14/359826314.db2.gz ZSVJRMHUWNTXHB-UHFFFAOYSA-N 0 0 217.275 2.364 10 10 BECERN CN(C)C(=S)C(=S)c1ccccc1 ZINC000038221191 368404077 /nfs/dbraw/zinc/40/40/77/368404077.db2.gz RYJTWFWINWVHKT-UHFFFAOYSA-N 0 0 209.339 2.294 10 10 BECERN Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2 ZINC000001713558 368687379 /nfs/dbraw/zinc/68/73/79/368687379.db2.gz HENHQTJCDFNZOI-UHFFFAOYSA-N 0 0 223.231 2.315 10 10 aggregator BECERN FC(F)(F)O[C@@H]1CNc2ccccc2N1 ZINC000616689880 369112618 /nfs/dbraw/zinc/11/26/18/369112618.db2.gz KKDYAQNYYHWIFB-MRVPVSSYSA-N 0 0 218.178 2.387 10 10 BECERN c1cc([C@@H]2CNc3ccccc3N2)no1 ZINC000616689393 369112720 /nfs/dbraw/zinc/11/27/20/369112720.db2.gz FITCMLZRWNAXGT-NSHDSACASA-N 0 0 201.229 2.253 10 10 BECERN c1ccc2c(c1)NC[C@@H](c1ccnnc1)N2 ZINC000616689875 369112765 /nfs/dbraw/zinc/11/27/65/369112765.db2.gz KDAZDPOFDLCBQH-LBPRGKRZSA-N 0 0 212.256 2.055 10 10 BECERN c1nocc1[C@@H]1CNc2ccccc2N1 ZINC000616690782 369113531 /nfs/dbraw/zinc/11/35/31/369113531.db2.gz RYHRADBNSLWNJX-NSHDSACASA-N 0 0 201.229 2.253 10 10 BECERN Nc1cnc(Sc2nccs2)s1 ZINC000226768252 371741769 /nfs/dbraw/zinc/74/17/69/371741769.db2.gz LIDZTPUEVICZJM-UHFFFAOYSA-N 0 0 215.328 2.333 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1ccncc1 ZINC000083358645 183254141 /nfs/dbraw/zinc/25/41/41/183254141.db2.gz KVWGZTPXMQNHIQ-UHFFFAOYSA-N 0 0 232.258 2.216 10 10 BECERN Oc1ccc(CCn2cccc2)cc1O ZINC000039096385 183269173 /nfs/dbraw/zinc/26/91/73/183269173.db2.gz HLBGMLSASUDSDZ-UHFFFAOYSA-N 0 0 203.241 2.142 10 10 BECERN Oc1cccc(NCc2cccc(O)c2O)c1 ZINC000041116691 183292978 /nfs/dbraw/zinc/29/29/78/183292978.db2.gz GPGSVLWYFXZYGU-UHFFFAOYSA-N 0 0 231.251 2.416 10 10 BECERN O=C(c1ccncc1)c1cccc2c1NCC2 ZINC000089210614 383946790 /nfs/dbraw/zinc/94/67/90/383946790.db2.gz ACSCQVQNVCDPBK-UHFFFAOYSA-N 0 0 224.263 2.281 10 10 BECERN Cc1ccc(O)c(C[N@H+]2C[C@@H](C)[C@H](N(C)C)C2)c1 ZINC000131461091 385337034 /nfs/dbraw/zinc/33/70/34/385337034.db2.gz UZMDIQFLHZXZGU-TZMCWYRMSA-N 0 0 248.370 2.083 10 10 BECERN O=C(c1cccc(O)c1O)N1CCC2(CC2)CC1 ZINC000364828239 385524498 /nfs/dbraw/zinc/52/44/98/385524498.db2.gz DCEAGOIMORNLCV-UHFFFAOYSA-N 0 0 247.294 2.114 10 10 BECERN CS[C@@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000163179118 388258080 /nfs/dbraw/zinc/25/80/80/388258080.db2.gz GXOAJNZJNYITPC-QMMMGPOBSA-N 0 0 229.320 2.372 10 10 BECERN CC1CCN(c2cc3c(cc2N)OCCO3)CC1 ZINC000019867997 168188043 /nfs/dbraw/zinc/18/80/43/168188043.db2.gz LHDNOCOBDKMYKC-UHFFFAOYSA-N 0 0 248.326 2.276 10 10 BECERN CCOC(=O)CSc1ncc(C(C)=O)s1 ZINC000083252138 170230061 /nfs/dbraw/zinc/23/00/61/170230061.db2.gz OWWFUHROAOFHBQ-UHFFFAOYSA-N 0 0 245.325 2.001 10 10 BECERN CCOCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083355404 170381408 /nfs/dbraw/zinc/38/14/08/170381408.db2.gz IICQUHGWMFZRTA-UHFFFAOYSA-N 0 0 227.279 2.048 10 10 BECERN CC[C@@H](C)O[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000048263570 170766054 /nfs/dbraw/zinc/76/60/54/170766054.db2.gz RHRLPVQLHJOVBS-ZJUUUORDSA-N 0 0 236.315 2.411 10 10 BECERN CCn1cc(N[C@H](C)c2cc(O)ccc2O)cn1 ZINC000035780548 172188529 /nfs/dbraw/zinc/18/85/29/172188529.db2.gz FEFFPLKBODSYAQ-SECBINFHSA-N 0 0 247.298 2.487 10 10 BECERN CN(C(=O)c1ccccc1O)c1ccc(N)cc1 ZINC000020374189 172343357 /nfs/dbraw/zinc/34/33/57/172343357.db2.gz MYRDSEIECRDDMI-UHFFFAOYSA-N 0 0 242.278 2.251 10 10 BECERN CN1CCc2cc(CNCC(F)(F)F)ccc21 ZINC000050285750 173170003 /nfs/dbraw/zinc/17/00/03/173170003.db2.gz WIQLQNLAVSWWRF-UHFFFAOYSA-N 0 0 244.260 2.331 10 10 BECERN COCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000165158335 174200111 /nfs/dbraw/zinc/20/01/11/174200111.db2.gz WJOKSHPBLUSUDA-UHFFFAOYSA-N 0 0 227.279 2.048 10 10 BECERN COc1ccc(N2CCCC2)c(OC)c1 ZINC000022003842 175139781 /nfs/dbraw/zinc/13/97/81/175139781.db2.gz NBFRUPVXXIIAEU-UHFFFAOYSA-N 0 0 207.273 2.304 10 10 BECERN COc1ccc(O)c(CNc2c(C)n[nH]c2C)c1 ZINC000036734405 175159503 /nfs/dbraw/zinc/15/95/03/175159503.db2.gz IKNILRRUFCFFHZ-UHFFFAOYSA-N 0 0 247.298 2.353 10 10 BECERN C[C@@H]1CC[C@H](C)N(C(=O)c2cccc(O)c2O)C1 ZINC000126460195 177182613 /nfs/dbraw/zinc/18/26/13/177182613.db2.gz LFBIWKBSCQBNKU-ZJUUUORDSA-N 0 0 249.310 2.358 10 10 BECERN CC1=Cc2c3nonc3ccc2N(C)C1 ZINC000003171799 535253854 /nfs/dbraw/zinc/25/38/54/535253854.db2.gz JMIDUWOEKAAXOG-UHFFFAOYSA-N 0 0 201.229 2.076 10 10 BECERN CCN1CCC(=O)c2cc(OC)ccc21 ZINC000038534733 535443568 /nfs/dbraw/zinc/44/35/68/535443568.db2.gz MRFSFNNQRZBNIU-UHFFFAOYSA-N 0 0 205.257 2.108 10 10 BECERN Oc1c(O)c2cccnc2c2ncccc12 ZINC000114400164 582320377 /nfs/dbraw/zinc/32/03/77/582320377.db2.gz JDVMJFIBTWIYJX-UHFFFAOYSA-N 0 0 212.208 2.194 10 10 BECERN C[C@@H]1C[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000163168621 636081910 /nfs/dbraw/zinc/08/19/10/636081910.db2.gz GDZRXPXWMJLRBA-PSASIEDQSA-N 0 0 209.264 2.277 10 10 BECERN C[C@@H]([NH2+]Cc1c([O-])ccc(Cl)c1F)[C@H](C)O ZINC000309932867 633955606 /nfs/dbraw/zinc/95/56/06/633955606.db2.gz YTYCBNKGIYGPFP-RQJHMYQMSA-N 0 0 247.697 2.044 10 10 BECERN CC[N@H+](Cc1cccc(F)c1[O-])[C@@H]1CCOC1 ZINC000310524655 634156484 /nfs/dbraw/zinc/15/64/84/634156484.db2.gz MTLMRMYWHKMFOP-LLVKDONJSA-N 0 0 239.290 2.142 10 10 BECERN C[C@@]1([NH2+]Cc2cccc(F)c2[O-])CCCOC1 ZINC000226626085 640784549 /nfs/dbraw/zinc/78/45/49/640784549.db2.gz HRINMPFBSQURTN-CYBMUJFWSA-N 0 0 239.290 2.190 10 10 BECERN CC[C@H](C[C@H](C)O)[NH2+]Cc1cccc(F)c1[O-] ZINC000716855797 712578776 /nfs/dbraw/zinc/57/87/76/712578776.db2.gz XHMOCKVIHFZJDN-GXSJLCMTSA-N 0 0 241.306 2.170 10 10 BECERN CCC[C@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000716831604 712577627 /nfs/dbraw/zinc/57/76/27/712577627.db2.gz UQKUXACRUNBEBN-LLVKDONJSA-N 0 0 241.306 2.172 10 10 BECERN [O-]c1cc(F)c(F)c(F)c1[C@@H]1CCC[NH2+]1 ZINC000072202140 343069135 /nfs/dbraw/zinc/06/91/35/343069135.db2.gz HCXPIUDEKZZDAL-LURJTMIESA-N 0 0 217.190 2.234 10 10 BECERN CC(C)(C)OC(=O)c1ccc(O)c(O)c1 ZINC000039096988 343382523 /nfs/dbraw/zinc/38/25/23/343382523.db2.gz SKJCXMOGQFVKJJ-UHFFFAOYSA-N 0 0 210.229 2.053 10 10 BECERN c1ccc2c(c1)NC[C@@H](c1cccnn1)N2 ZINC000616689858 343540361 /nfs/dbraw/zinc/54/03/61/343540361.db2.gz JEVMMISNSRSADW-LBPRGKRZSA-N 0 0 212.256 2.055 10 10 BECERN CCOC[C@@H]1CCN(c2ccc(N)cc2)C1 ZINC000409426459 343797994 /nfs/dbraw/zinc/79/79/94/343797994.db2.gz IDKSNSMHZNMVTF-LLVKDONJSA-N 0 0 220.316 2.132 10 10 BECERN CCOC[C@@H]1CN(c2ccc(N)cc2)C[C@@H]1C ZINC000409425281 343818793 /nfs/dbraw/zinc/81/87/93/343818793.db2.gz AFGGRYMYJMBXNR-RYUDHWBXSA-N 0 0 234.343 2.378 10 10 BECERN Nc1ccc(N2CCC(CF)CC2)cc1 ZINC000409425875 343820837 /nfs/dbraw/zinc/82/08/37/343820837.db2.gz HENVOLUEKWPBBW-UHFFFAOYSA-N 0 0 208.280 2.455 10 10 BECERN Cc1[nH]nc(C2CCOCC2)c1CN=[N+]=[N-] ZINC000409441998 343856524 /nfs/dbraw/zinc/85/65/24/343856524.db2.gz WAZTWAMBUSDUDE-UHFFFAOYSA-N 0 0 221.264 2.422 10 10 BECERN CCC[C@@H]([NH3+])c1c(F)ccc(F)c1[O-] ZINC000238227616 344991595 /nfs/dbraw/zinc/99/15/95/344991595.db2.gz SFCJYTYCDINRAI-MRVPVSSYSA-N 0 0 201.216 2.470 10 10 BECERN Cc1ccc(O)c([C@@H](N)C(F)(F)F)c1 ZINC000072194639 178804081 /nfs/dbraw/zinc/80/40/81/178804081.db2.gz UXSADAGABNEDJZ-MRVPVSSYSA-N 0 0 205.179 2.263 10 10 BECERN Cc1nn(C)c(C)c1NCc1ccccc1O ZINC000020134805 180342826 /nfs/dbraw/zinc/34/28/26/180342826.db2.gz QCEKJHYYZXDSHM-UHFFFAOYSA-N 0 0 231.299 2.355 10 10 BECERN Cc1nnc(Sc2ncc(N)s2)s1 ZINC000226768189 350452560 /nfs/dbraw/zinc/45/25/60/350452560.db2.gz XLPNOBCNVRPRRJ-UHFFFAOYSA-N 0 0 230.343 2.036 10 10 BECERN c1ccc2c(c1)NC[C@H](c1ccnnc1)N2 ZINC000616680100 351247166 /nfs/dbraw/zinc/24/71/66/351247166.db2.gz KDAZDPOFDLCBQH-GFCCVEGCSA-N 0 0 212.256 2.055 10 10 BECERN c1cnc([C@H]2CNc3ccccc3N2)nc1 ZINC000616680701 351248006 /nfs/dbraw/zinc/24/80/06/351248006.db2.gz ONTLVJVOLZSCTL-LLVKDONJSA-N 0 0 212.256 2.055 10 10 BECERN O=C1SCC(=S)N1c1ccc(O)cc1 ZINC000006221662 187929665 /nfs/dbraw/zinc/92/96/65/187929665.db2.gz UBCJWBFFCKSQIU-UHFFFAOYSA-N 0 0 225.294 2.393 10 10 BECERN [O-]c1c(F)cc(Cl)cc1[C@H]1CC[NH2+]1 ZINC000306766727 353037124 /nfs/dbraw/zinc/03/71/24/353037124.db2.gz BVHJGJUZVHIQQR-MRVPVSSYSA-N 0 0 201.628 2.219 10 10 BECERN CC(C)N(Cc1ccc(N)cc1)C(=O)C1CC1 ZINC000035365323 188285549 /nfs/dbraw/zinc/28/55/49/188285549.db2.gz DOPSLKPRUGBPLL-UHFFFAOYSA-N 0 0 232.327 2.416 10 10 BECERN Nc1ccc(COc2ncccc2F)cc1 ZINC000054700964 181707679 /nfs/dbraw/zinc/70/76/79/181707679.db2.gz SALHQBUQFZLDGE-UHFFFAOYSA-N 0 0 218.231 2.382 10 10 BECERN CCCN(C)/N=N/c1ccc(C(N)=O)cc1 ZINC000027995439 169049889 /nfs/dbraw/zinc/04/98/89/169049889.db2.gz DLAJYJOHIYKIPG-BUHFOSPRSA-N 0 0 220.276 2.126 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]C[C@H]1CCCCO1 ZINC000158740181 183253922 /nfs/dbraw/zinc/25/39/22/183253922.db2.gz GELHKCNMTFDJHZ-LLVKDONJSA-N 0 0 239.290 2.190 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]C[C@@H]1CCCCO1 ZINC000158740069 183254402 /nfs/dbraw/zinc/25/44/02/183254402.db2.gz GELHKCNMTFDJHZ-NSHDSACASA-N 0 0 239.290 2.190 10 10 BECERN Oc1ccc(CNOCc2ccccc2)c(O)c1 ZINC000096879692 183270958 /nfs/dbraw/zinc/27/09/58/183270958.db2.gz WUCOZJWJAIFMKJ-UHFFFAOYSA-N 0 0 245.278 2.319 10 10 BECERN O=c1c2cc[nH]c2c2ccc[nH]c-2c1O ZINC000039096148 183255635 /nfs/dbraw/zinc/25/56/35/183255635.db2.gz LQZPHIPQJQSWOD-UHFFFAOYSA-N 0 0 200.197 2.127 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1ccco1 ZINC000083351053 183255682 /nfs/dbraw/zinc/25/56/82/183255682.db2.gz VFKMINSJKDYKOX-UHFFFAOYSA-N 0 0 221.231 2.414 10 10 BECERN O=c1cc2cc[nH]c3cc[nH]c(c1O)c23 ZINC000013299261 183263411 /nfs/dbraw/zinc/26/34/11/183263411.db2.gz ZLLLBEQWLHKRLA-UHFFFAOYSA-N 0 0 200.197 2.127 10 10 BECERN CCCNC(=O)CSCc1ccc(N)cc1 ZINC000058240426 169231376 /nfs/dbraw/zinc/23/13/76/169231376.db2.gz ICWMDAZETMKNNU-UHFFFAOYSA-N 0 0 238.356 2.028 10 10 BECERN CCC[C@@H](C)NC(=O)CN(C)c1ccc(N)cc1 ZINC000049288694 169367763 /nfs/dbraw/zinc/36/77/63/169367763.db2.gz UXJMOCXACPKWTN-LLVKDONJSA-N 0 0 249.358 2.010 10 10 BECERN O=C1c2cc3ccccn3c2C(=O)c2ncccc21 ZINC000035063543 383825257 /nfs/dbraw/zinc/82/52/57/383825257.db2.gz ZPLLBZMQIBHKET-UHFFFAOYSA-N 0 0 248.241 2.110 10 10 BECERN Nc1ccc(Oc2ccc3c(c2)CNC3=O)cc1 ZINC000059717183 385054887 /nfs/dbraw/zinc/05/48/87/385054887.db2.gz VXQFTFYXKZDKJL-UHFFFAOYSA-N 0 0 240.262 2.305 10 10 BECERN CC[C@H]1CO[C@@H](C)CN1c1ccc(N)cc1 ZINC000036131867 132340053 /nfs/dbraw/zinc/34/00/53/132340053.db2.gz OTRJEUAPZYFIQF-JQWIXIFHSA-N 0 0 220.316 2.273 10 10 BECERN C[C@@H]1CN(c2ccc(N)cc2)CC(C)(C)O1 ZINC000045687110 132354645 /nfs/dbraw/zinc/35/46/45/132354645.db2.gz DHFSNVNXVMUKRV-SNVBAGLBSA-N 0 0 220.316 2.273 10 10 BECERN ONCc1ccc(N2CCCCC2)cc1 ZINC000082932950 132417863 /nfs/dbraw/zinc/41/78/63/132417863.db2.gz COPAIUVBSRVPGK-UHFFFAOYSA-N 0 0 206.289 2.156 10 10 BECERN CCN(CC)c1ccc(/C=C/NC=O)cc1 ZINC000169335684 169803176 /nfs/dbraw/zinc/80/31/76/169803176.db2.gz KAOUHKSUMFQFLP-MDZDMXLPSA-N 0 0 218.300 2.250 10 10 BECERN CC1=CCOC[C@@H]1c1cccc(O)c1O ZINC000039096518 168117811 /nfs/dbraw/zinc/11/78/11/168117811.db2.gz VPHOBIUAFAMWDA-JTQLQIEISA-N 0 0 206.241 2.158 10 10 BECERN CC1=NN(c2ccccc2)C(=O)C1=CNC(C)C ZINC000102106396 168135370 /nfs/dbraw/zinc/13/53/70/168135370.db2.gz FFJWEWBKJLJYSN-UKTHLTGXSA-N 0 0 243.310 2.291 10 10 BECERN CCOC(=O)[C@H](C)Cc1ccc(N)cc1 ZINC000066325811 170264414 /nfs/dbraw/zinc/26/44/14/170264414.db2.gz ABSORGZZGNQXLE-SECBINFHSA-N 0 0 207.273 2.011 10 10 BECERN CCOC(=O)c1c(C)oc2cc(O)c(O)cc21 ZINC000043021896 170288631 /nfs/dbraw/zinc/28/86/31/170288631.db2.gz IOVWDJRWMXSWMV-UHFFFAOYSA-N 0 0 236.223 2.329 10 10 BECERN CCn1cc(NC(=O)Nc2ccc(N)cc2)cn1 ZINC000035781887 172180696 /nfs/dbraw/zinc/18/06/96/172180696.db2.gz GLFNQPDJDYJDLN-UHFFFAOYSA-N 0 0 245.286 2.129 10 10 BECERN CCn1ccnc1OCc1ccc(N)cc1 ZINC000050614332 172227083 /nfs/dbraw/zinc/22/70/83/172227083.db2.gz KKMYDBZUPQZLKP-UHFFFAOYSA-N 0 0 217.272 2.064 10 10 BECERN COc1cc(OC2CC2)ccc1N(C)C ZINC000095728196 175012370 /nfs/dbraw/zinc/01/23/70/175012370.db2.gz ATGBUTQZKADXMH-UHFFFAOYSA-N 0 0 207.273 2.302 10 10 BECERN COc1ccc(N2CCS[C@@H]2C(C)=O)cc1 ZINC000000053590 175139213 /nfs/dbraw/zinc/13/92/13/175139213.db2.gz QLTZMRKDBFXBTE-GFCCVEGCSA-N 0 0 237.324 2.164 10 10 BECERN COc1ccc(NCc2ccc(O)cc2O)cn1 ZINC000019877651 175152186 /nfs/dbraw/zinc/15/21/86/175152186.db2.gz OPSXRVSUVBBCLE-UHFFFAOYSA-N 0 0 246.266 2.114 10 10 BECERN COc1ccc([C@@H](C)Nc2cnn(C)c2)c(O)c1 ZINC000035737482 175177582 /nfs/dbraw/zinc/17/75/82/175177582.db2.gz GXXRCVSLVDKFEI-SECBINFHSA-N 0 0 247.298 2.307 10 10 BECERN COc1cccc(NCCc2ccc(N)cc2)n1 ZINC000104120794 175279429 /nfs/dbraw/zinc/27/94/29/175279429.db2.gz XBYHAEVVZYFWDT-UHFFFAOYSA-N 0 0 243.310 2.327 10 10 BECERN C[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000226617610 177331784 /nfs/dbraw/zinc/33/17/84/177331784.db2.gz ACONUDNYVZHPOD-ONGXEEELSA-N 0 0 239.290 2.188 10 10 BECERN C[C@H]1C[C@@H]1CN(C)c1cc2c(cc1N)OCCO2 ZINC000104406654 177342924 /nfs/dbraw/zinc/34/29/24/177342924.db2.gz PEMPVRAUMBQMDP-VHSXEESVSA-N 0 0 248.326 2.132 10 10 BECERN CC(C)[C@@H]1CCN(C(=O)c2cccc(O)c2O)C1 ZINC000126538577 590335041 /nfs/dbraw/zinc/33/50/41/590335041.db2.gz BYMWRMJYMJUPHO-SNVBAGLBSA-N 0 0 249.310 2.216 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CCc1cccnc1 ZINC000161608778 633009749 /nfs/dbraw/zinc/00/97/49/633009749.db2.gz HHPRKRACPOOBFV-UHFFFAOYSA-N 0 0 246.285 2.259 10 10 BECERN C[C@@]1(C[NH2+]Cc2cccc(F)c2[O-])CCCO1 ZINC000158810471 635754600 /nfs/dbraw/zinc/75/46/00/635754600.db2.gz IHNPWKJYFWFLAM-ZDUSSCGKSA-N 0 0 239.290 2.190 10 10 BECERN CC[C@@H](C[C@@H](C)O)[NH2+]Cc1cccc(F)c1[O-] ZINC000716855799 712578871 /nfs/dbraw/zinc/57/88/71/712578871.db2.gz XHMOCKVIHFZJDN-KOLCDFICSA-N 0 0 241.306 2.170 10 10 BECERN [O-]c1c(F)cccc1C[NH2+][C@@H]1CC12CC2 ZINC000715256299 712514902 /nfs/dbraw/zinc/51/49/02/712514902.db2.gz OFRHMHZPNCTWKR-SNVBAGLBSA-N 0 0 207.248 2.173 10 10 BECERN Cc1cc(CNc2ccc(N)cc2)on1 ZINC000044988177 178043763 /nfs/dbraw/zinc/04/37/63/178043763.db2.gz IMLHMRRLFBIHES-UHFFFAOYSA-N 0 0 203.245 2.177 10 10 BECERN CCC[C@@H](NO)c1cccc(OC)c1O ZINC000308987377 342878932 /nfs/dbraw/zinc/87/89/32/342878932.db2.gz UWTVGCUREBMLEG-SECBINFHSA-N 0 0 211.261 2.221 10 10 BECERN C[C@@H]1CSCCN1c1ccc(N)cc1 ZINC000070534727 398330403 /nfs/dbraw/zinc/33/04/03/398330403.db2.gz ZLSPYBZIIQQETF-SECBINFHSA-N 0 0 208.330 2.211 10 10 BECERN CN(CCOc1ccc(N)cc1)c1ccccn1 ZINC000140266660 343071547 /nfs/dbraw/zinc/07/15/47/343071547.db2.gz RTSBUMZVVVMFCV-UHFFFAOYSA-N 0 0 243.310 2.179 10 10 BECERN Cn1ccc2cc(=O)c(O)c3[nH]ccc1c23 ZINC000036373166 343317043 /nfs/dbraw/zinc/31/70/43/343317043.db2.gz IZCBVKLHCSXEDM-UHFFFAOYSA-N 0 0 214.224 2.138 10 10 BECERN C[C@H](O)[C@H]1CCCCN1c1ccc(N)cc1 ZINC000409425642 343819975 /nfs/dbraw/zinc/81/99/75/343819975.db2.gz GHUBOXZWQCLXTG-GXFFZTMASA-N 0 0 220.316 2.009 10 10 BECERN CC(C)(C)c1nnc(Cc2ccc(N)cc2)[nH]1 ZINC000072236635 187276707 /nfs/dbraw/zinc/27/67/07/187276707.db2.gz UBAMVCPPUMVYRE-UHFFFAOYSA-N 0 0 230.315 2.275 10 10 BECERN [N-]=[N+]=NCc1c[nH]nc1-c1ccccn1 ZINC000409439460 343847307 /nfs/dbraw/zinc/84/73/07/343847307.db2.gz IAICHRPULIQTMP-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN CCCn1nc(-c2ccoc2C)cc1N ZINC000040927384 187290639 /nfs/dbraw/zinc/29/06/39/187290639.db2.gz IDAXOWJMDWNXIJ-UHFFFAOYSA-N 0 0 205.261 2.444 10 10 BECERN CC(C)[C@H](C)[NH2+]Cc1cccc(O)c1O ZINC000041049406 187291057 /nfs/dbraw/zinc/29/10/57/187291057.db2.gz GUNGAERPJNDWBS-VIFPVBQESA-N 0 0 209.289 2.232 10 10 BECERN CC(=O)[C@@]1(/N=N/c2cccc([N+](=O)[O-])c2)N=C1C ZINC000103176380 187291546 /nfs/dbraw/zinc/29/15/46/187291546.db2.gz VBMBWTGDRXAKGT-CLMBFONXSA-N 0 0 246.226 2.438 10 10 BECERN CN(C)c1ccc(OC(F)(F)F)c(C=O)c1 ZINC000396120442 344608481 /nfs/dbraw/zinc/60/84/81/344608481.db2.gz RRZLJVOUAJMXOK-UHFFFAOYSA-N 0 0 233.189 2.464 10 10 BECERN O=C(C(=O)c1cccc(O)c1)c1ccccc1 ZINC000137939264 345768817 /nfs/dbraw/zinc/76/88/17/345768817.db2.gz CRPZUYMBXNLTOZ-UHFFFAOYSA-N 0 0 226.231 2.458 10 10 BECERN COC(=O)c1cc2cc(OC)c(OC)cc2o1 ZINC000012153804 347590830 /nfs/dbraw/zinc/59/08/30/347590830.db2.gz WGVRZJNWAONUGL-UHFFFAOYSA-N 0 0 236.223 2.237 10 10 BECERN Nc1ccc(C[C@H](O)c2ccc(O)cc2)cc1 ZINC000584594844 358252221 /nfs/dbraw/zinc/25/22/21/358252221.db2.gz BOSUBGXUQBUGNV-AWEZNQCLSA-N 0 0 229.279 2.251 10 10 BECERN CC[C@@H](NO)c1cc(Cl)ccc1O ZINC000306390610 359746813 /nfs/dbraw/zinc/74/68/13/359746813.db2.gz YUZQQASQBIUXAA-MRVPVSSYSA-N 0 0 201.653 2.476 10 10 BECERN CC(C)c1cnc(-c2c[nH]nc2N)s1 ZINC000132376087 371801387 /nfs/dbraw/zinc/80/13/87/371801387.db2.gz IRCHIDUSQXHICY-UHFFFAOYSA-N 0 0 208.290 2.239 10 10 BECERN Cc1nn(-c2ccc(N)cc2)cc1Cl ZINC000070688525 374177049 /nfs/dbraw/zinc/17/70/49/374177049.db2.gz ABUGPIGKHJJRFB-UHFFFAOYSA-N 0 0 207.664 2.416 10 10 BECERN Oc1c2cc[nH]c2cc(Br)c1O ZINC000013379438 183253264 /nfs/dbraw/zinc/25/32/64/183253264.db2.gz VPWQYTWJIZIIMZ-UHFFFAOYSA-N 0 0 228.045 2.342 10 10 BECERN Oc1ccc(-c2nc3cc[nH]cc-3n2)cc1O ZINC000144698722 183266331 /nfs/dbraw/zinc/26/63/31/183266331.db2.gz OKHFTRNUSKIVEA-UHFFFAOYSA-N 0 0 227.223 2.036 10 10 BECERN Oc1ccc(Cc2cccnc2)cc1O ZINC000034067327 183272109 /nfs/dbraw/zinc/27/21/09/183272109.db2.gz PHIGCZOQRLJRCN-UHFFFAOYSA-N 0 0 201.225 2.084 10 10 BECERN Oc1cccc(O)c1CNc1cccnc1 ZINC000039097796 183293434 /nfs/dbraw/zinc/29/34/34/183293434.db2.gz SRKUPQQAIVAHSQ-UHFFFAOYSA-N 0 0 216.240 2.105 10 10 BECERN CCCNC(=O)CN(CCC)c1ccc(N)cc1 ZINC000063115933 169221681 /nfs/dbraw/zinc/22/16/81/169221681.db2.gz WDEXWZOHTXGMPW-UHFFFAOYSA-N 0 0 249.358 2.011 10 10 BECERN Nc1ccc(Oc2ncnc3[nH]ccc32)cc1 ZINC000089223858 383951001 /nfs/dbraw/zinc/95/10/01/383951001.db2.gz NQIKLJPCCOKZRI-UHFFFAOYSA-N 0 0 226.239 2.332 10 10 BECERN CC[C@@H](NC(=O)c1cccc(O)c1O)C(C)C ZINC000126300689 384789079 /nfs/dbraw/zinc/78/90/79/384789079.db2.gz MFKVURKSMYZJSJ-SNVBAGLBSA-N 0 0 237.299 2.262 10 10 BECERN Nc1ccc(Oc2ncccc2N)cc1 ZINC000211659246 385689446 /nfs/dbraw/zinc/68/94/46/385689446.db2.gz UOAGQJDBAOUCOR-UHFFFAOYSA-N 0 0 201.229 2.038 10 10 BECERN [NH3+][C@@H](CF)c1c([O-])c(F)ccc1Cl ZINC000306898756 386544756 /nfs/dbraw/zinc/54/47/56/386544756.db2.gz XXBWORYCUCCZQG-LURJTMIESA-N 0 0 207.607 2.154 10 10 BECERN CSC[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163175350 388258244 /nfs/dbraw/zinc/25/82/44/388258244.db2.gz YIFMEXIYWPEURP-QMMMGPOBSA-N 0 0 229.320 2.372 10 10 BECERN C[C@@H]1CC(=O)CCN1c1ccc2c(c1)OCCO2 ZINC000049708400 132356950 /nfs/dbraw/zinc/35/69/50/132356950.db2.gz OHIKPTYNHZNFGA-SNVBAGLBSA-N 0 0 247.294 2.016 10 10 BECERN CCOCCC(=O)N(CC)c1ccc(N)cc1 ZINC000063114289 170357204 /nfs/dbraw/zinc/35/72/04/170357204.db2.gz JTCVZCSJGYWIES-UHFFFAOYSA-N 0 0 236.315 2.048 10 10 BECERN CCn1cc(NCc2ccccc2O)ccc1=O ZINC000037773860 172185608 /nfs/dbraw/zinc/18/56/08/172185608.db2.gz ACPQURTXEGYRFY-UHFFFAOYSA-N 0 0 244.294 2.186 10 10 BECERN CN(C)c1ccc(CNc2cnns2)cc1 ZINC000083361125 172554743 /nfs/dbraw/zinc/55/47/43/172554743.db2.gz LQKPVAYWSGTHOS-UHFFFAOYSA-N 0 0 234.328 2.216 10 10 BECERN C[C@@H](CC1CC1)NC(=O)Cc1ccc(N)cc1 ZINC000070100391 175654896 /nfs/dbraw/zinc/65/48/96/175654896.db2.gz OGRLRVINVHXEII-JTQLQIEISA-N 0 0 232.327 2.116 10 10 BECERN C[C@@H](O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000006037074 175998663 /nfs/dbraw/zinc/99/86/63/175998663.db2.gz SAXKEWRSGLPYPB-SSDOTTSWSA-N 0 0 242.230 2.108 10 10 biogenic,in-vitro BECERN C[C@@H](Oc1ccc(N)cc1)C(=O)NC1CCCC1 ZINC000020388090 176004806 /nfs/dbraw/zinc/00/48/06/176004806.db2.gz TXDCSWIIQBZBBL-SNVBAGLBSA-N 0 0 248.326 2.095 10 10 BECERN C[C@@H]1C[C@H]1CN(C)c1cc2c(cc1N)OCCO2 ZINC000104406659 176435326 /nfs/dbraw/zinc/43/53/26/176435326.db2.gz PEMPVRAUMBQMDP-ZJUUUORDSA-N 0 0 248.326 2.132 10 10 BECERN CC[C@@H]1CO[C@@H](C)CN1c1ccc(N)cc1 ZINC000036131865 535843329 /nfs/dbraw/zinc/84/33/29/535843329.db2.gz OTRJEUAPZYFIQF-CMPLNLGQSA-N 0 0 220.316 2.273 10 10 BECERN COc1ccc(N2CCC(=O)[C@@H](C)C2)cc1C ZINC000049693873 536668247 /nfs/dbraw/zinc/66/82/47/536668247.db2.gz QBANGJJHRXMFAX-NSHDSACASA-N 0 0 233.311 2.419 10 10 BECERN COCC(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000135095475 591985841 /nfs/dbraw/zinc/98/58/41/591985841.db2.gz SIOGMMFYVLSNCE-UHFFFAOYSA-N 0 0 227.279 2.046 10 10 BECERN C[C@H]1C[C@@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000163168747 636082276 /nfs/dbraw/zinc/08/22/76/636082276.db2.gz GDZRXPXWMJLRBA-WCBMZHEXSA-N 0 0 209.264 2.277 10 10 BECERN Cc1cnc(C)c(NCCc2ccc(N)cc2)n1 ZINC000040675826 641534694 /nfs/dbraw/zinc/53/46/94/641534694.db2.gz COYWQSINHSZWRK-UHFFFAOYSA-N 0 0 242.326 2.330 10 10 BECERN COCC1CC([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000713953521 712474690 /nfs/dbraw/zinc/47/46/90/712474690.db2.gz RBAFNZXNIAGCBL-UHFFFAOYSA-N 0 0 239.290 2.046 10 10 BECERN CCO[C@H]1CC[N@H+](Cc2cccc(F)c2[O-])C1 ZINC000701663436 712026945 /nfs/dbraw/zinc/02/69/45/712026945.db2.gz XWLNKAHITIFJEV-NSHDSACASA-N 0 0 239.290 2.142 10 10 BECERN C[N@H+](CCCF)Cc1cccc(F)c1[O-] ZINC000716625166 712568036 /nfs/dbraw/zinc/56/80/36/712568036.db2.gz AEROYZAJFZMGON-UHFFFAOYSA-N 0 0 215.243 2.323 10 10 BECERN CCC[C@@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000716831605 712577592 /nfs/dbraw/zinc/57/75/92/712577592.db2.gz UQKUXACRUNBEBN-NSHDSACASA-N 0 0 241.306 2.172 10 10 BECERN Cc1cc(COc2ccc(N)cc2)no1 ZINC000038055843 178049576 /nfs/dbraw/zinc/04/95/76/178049576.db2.gz DXVSKAFFJIDVSA-UHFFFAOYSA-N 0 0 204.229 2.144 10 10 BECERN CCC[C@H]([NH3+])c1c([O-])c([N+](=O)[O-])ccc1F ZINC000309277871 342944613 /nfs/dbraw/zinc/94/46/13/342944613.db2.gz GKTRWDBGQGNGNN-ZETCQYMHSA-N 0 0 228.223 2.239 10 10 BECERN COc1ccc(N2CCC(=O)[C@@H](C)C2)cc1OC ZINC000049693469 536667560 /nfs/dbraw/zinc/66/75/60/536667560.db2.gz PFPWCXRCXSYPEU-JTQLQIEISA-N 0 0 249.310 2.119 10 10 BECERN CCOc1cc(Nc2ccc(N)cc2)ncn1 ZINC000090784338 343290410 /nfs/dbraw/zinc/29/04/10/343290410.db2.gz LLIFIXSMLALMOT-UHFFFAOYSA-N 0 0 230.271 2.201 10 10 BECERN Nc1ccc([C@@H]2CNc3ccccc3N2)cn1 ZINC000616690456 343541169 /nfs/dbraw/zinc/54/11/69/343541169.db2.gz MSYNMSKUTXQZOK-LBPRGKRZSA-N 0 0 226.283 2.073 10 10 BECERN CCC[C@@H]([NH3+])c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000309510258 343643190 /nfs/dbraw/zinc/64/31/90/343643190.db2.gz SUJAYWRWFVPLBJ-SECBINFHSA-N 0 0 228.223 2.239 10 10 BECERN [N-]=[N+]=NCC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000130735607 343788102 /nfs/dbraw/zinc/78/81/02/343788102.db2.gz ZAFBEOWOLVJCQQ-UHFFFAOYSA-N 0 0 206.161 2.088 10 10 BECERN C[C@H](O)[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000409425638 343819970 /nfs/dbraw/zinc/81/99/70/343819970.db2.gz GHUBOXZWQCLXTG-GWCFXTLKSA-N 0 0 220.316 2.009 10 10 BECERN CCn1ccn2nc(C)c(CN=[N+]=[N-])c12 ZINC000409437752 343849041 /nfs/dbraw/zinc/84/90/41/343849041.db2.gz IURCDNURTHISCR-UHFFFAOYSA-N 0 0 204.237 2.274 10 10 BECERN Cc1ccnc2c1C(=O)c1ccccc1C2=O ZINC000006523333 179471221 /nfs/dbraw/zinc/47/12/21/179471221.db2.gz GVRYUHXXENMGEV-UHFFFAOYSA-N 0 0 223.231 2.165 10 10 BECERN Cn1c(Cl)cnc1COc1ccc(N)cc1 ZINC000038055632 180620450 /nfs/dbraw/zinc/62/04/50/180620450.db2.gz VIRKZADAQSYSIH-UHFFFAOYSA-N 0 0 237.690 2.235 10 10 BECERN [O-]c1c(Br)cc(F)cc1[C@@H]1CC[NH2+]1 ZINC000307355707 352323793 /nfs/dbraw/zinc/32/37/93/352323793.db2.gz YOQOIFJOHYVGIJ-QMMMGPOBSA-N 0 0 246.079 2.328 10 10 BECERN [O-]c1c(Cl)c(F)ccc1[C@H]1CC[NH2+]1 ZINC000307394090 352568883 /nfs/dbraw/zinc/56/88/83/352568883.db2.gz MAAWWPPGEAEAOT-SSDOTTSWSA-N 0 0 201.628 2.219 10 10 BECERN CC1(C)[C@]2(C)CC[C@@]1(Br)C(=O)C2=O ZINC000004228037 188277069 /nfs/dbraw/zinc/27/70/69/188277069.db2.gz XWHPNMXMTPPGKT-NXEZZACHSA-N 0 0 245.116 2.098 10 10 BECERN CN(C)c1ccc(OC2CC2)c(N(C)C)c1 ZINC000095720344 188320608 /nfs/dbraw/zinc/32/06/08/188320608.db2.gz LBNYLGRRGNLOPR-UHFFFAOYSA-N 0 0 220.316 2.360 10 10 BECERN Cc1cc(/N=N/c2cc(C)nn2C)n(C)n1 ZINC000584609309 358270684 /nfs/dbraw/zinc/27/06/84/358270684.db2.gz HAIFBMMVJUFQMK-VAWYXSNFSA-N 0 0 218.264 2.186 10 10 BECERN CCCC[S@@](=O)Cc1ccc(O)c(O)c1 ZINC000584635748 358319962 /nfs/dbraw/zinc/31/99/62/358319962.db2.gz OQCQCLFYIFYRTH-OAHLLOKOSA-N 0 0 228.313 2.147 10 10 BECERN COc1ccc(N2CCC(=O)CC2)c(F)c1F ZINC000584636793 358321564 /nfs/dbraw/zinc/32/15/64/358321564.db2.gz DOZDJWMFSNFTRY-UHFFFAOYSA-N 0 0 241.237 2.143 10 10 BECERN [NH3+]C1(c2cccc(Br)c2[O-])CCC1 ZINC000096877774 181333447 /nfs/dbraw/zinc/33/34/47/181333447.db2.gz WQNFNKXRTLERLB-UHFFFAOYSA-N 0 0 242.116 2.493 10 10 BECERN CC(C)SCC(=O)c1ccc(O)c(O)c1 ZINC000037687525 364517071 /nfs/dbraw/zinc/51/70/71/364517071.db2.gz QPPCECLHSZVTHL-UHFFFAOYSA-N 0 0 226.297 2.422 10 10 BECERN Nc1ccc(OCCN2CCCCCC2=O)cc1 ZINC000036985807 181720986 /nfs/dbraw/zinc/72/09/86/181720986.db2.gz KTBZCZWKXVAMRT-UHFFFAOYSA-N 0 0 248.326 2.050 10 10 BECERN Nc1ccc(OCCn2cccc2)cc1 ZINC000038079711 181722780 /nfs/dbraw/zinc/72/27/80/181722780.db2.gz SCFIQZBCOZLCLX-UHFFFAOYSA-N 0 0 202.257 2.149 10 10 BECERN Cc1nsc(Sc2ncc(N)s2)n1 ZINC000226769120 371741668 /nfs/dbraw/zinc/74/16/68/371741668.db2.gz FQFFZSADAJNJTJ-UHFFFAOYSA-N 0 0 230.343 2.036 10 10 BECERN Oc1ccc(CNc2cccc(F)n2)c(O)c1 ZINC000083360648 183271448 /nfs/dbraw/zinc/27/14/48/183271448.db2.gz RGNXREYGDKZFFZ-UHFFFAOYSA-N 0 0 234.230 2.244 10 10 BECERN Oc1ccc(Cc2ccccn2)cc1O ZINC000039096207 183272229 /nfs/dbraw/zinc/27/22/29/183272229.db2.gz DFMXRNVIQGHUJY-UHFFFAOYSA-N 0 0 201.225 2.084 10 10 BECERN Oc1ccc(Cl)cc1CNc1cncnc1 ZINC000083362853 183274120 /nfs/dbraw/zinc/27/41/20/183274120.db2.gz NRFGZEQYCMPSEU-UHFFFAOYSA-N 0 0 235.674 2.448 10 10 BECERN Oc1cc2ncn(Cc3ccccc3)c2cc1O ZINC000077019058 183263245 /nfs/dbraw/zinc/26/32/45/183263245.db2.gz BHLDXWFKOWPTDE-UHFFFAOYSA-N 0 0 240.262 2.496 10 10 BECERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])[C@H]1CCCO1 ZINC000158682732 384256738 /nfs/dbraw/zinc/25/67/38/384256738.db2.gz XZDYMRVGSCRTBO-BXKDBHETSA-N 0 0 239.290 2.188 10 10 BECERN Nc1csc2c1C(=O)c1ccccc1C2=O ZINC000072108887 385968163 /nfs/dbraw/zinc/96/81/63/385968163.db2.gz JTCFLDLQZKDKDY-UHFFFAOYSA-N 0 0 229.260 2.106 10 10 BECERN CC[C@](C)(CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226615512 386344027 /nfs/dbraw/zinc/34/40/27/386344027.db2.gz QDGAPPPDGDVJPB-CYBMUJFWSA-N 0 0 241.306 2.172 10 10 BECERN [NH3+][C@H](CF)c1c([O-])c(F)ccc1Cl ZINC000306898757 386544873 /nfs/dbraw/zinc/54/48/73/386544873.db2.gz XXBWORYCUCCZQG-ZCFIWIBFSA-N 0 0 207.607 2.154 10 10 BECERN CS[C@H](C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000163179227 388258286 /nfs/dbraw/zinc/25/82/86/388258286.db2.gz GXOAJNZJNYITPC-MRVPVSSYSA-N 0 0 229.320 2.372 10 10 BECERN CC[C@@H]1CO[C@H](C)CN1c1ccc(N)cc1 ZINC000036131862 132339903 /nfs/dbraw/zinc/33/99/03/132339903.db2.gz OTRJEUAPZYFIQF-ZYHUDNBSSA-N 0 0 220.316 2.273 10 10 BECERN COc1cc2c(cc1OC)N(C(C)C)CCN2 ZINC000076895128 132404655 /nfs/dbraw/zinc/40/46/55/132404655.db2.gz RAMYPOPUPSZJAC-UHFFFAOYSA-N 0 0 236.315 2.344 10 10 BECERN Cc1cccc(C[NH2+][C@H]2CCO[C@@H]2C2CC2)c1O ZINC000224929104 134352328 /nfs/dbraw/zinc/35/23/28/134352328.db2.gz HHSHYSCFQPLPJZ-DZGCQCFKSA-N 0 0 247.338 2.358 10 10 BECERN CC(C)COC(=O)N(C)c1ccc(N)cc1 ZINC000020374329 167021819 /nfs/dbraw/zinc/02/18/19/167021819.db2.gz YTGQBBCKFAKZFN-UHFFFAOYSA-N 0 0 222.288 2.498 10 10 BECERN CCc1ccnc2c1C(=O)c1ccccc1C2=O ZINC000027329069 171905083 /nfs/dbraw/zinc/90/50/83/171905083.db2.gz VALOMJWQXIJEDD-UHFFFAOYSA-N 0 0 237.258 2.419 10 10 BECERN COCCCn1ccc2cc(N)ccc21 ZINC000037753808 174266625 /nfs/dbraw/zinc/26/66/25/174266625.db2.gz FRLKKPJLVPXHEY-UHFFFAOYSA-N 0 0 204.273 2.260 10 10 BECERN COc1cc(OC)cc(Oc2ccc(N)cn2)c1 ZINC000036204683 175010238 /nfs/dbraw/zinc/01/02/38/175010238.db2.gz ZMQUEUDEUBTADO-UHFFFAOYSA-N 0 0 246.266 2.473 10 10 BECERN COc1ccc(OC)c(Nc2ccc(N)cn2)c1 ZINC000019951241 175167008 /nfs/dbraw/zinc/16/70/08/175167008.db2.gz PNRBZTBYAOGLDQ-UHFFFAOYSA-N 0 0 245.282 2.425 10 10 BECERN COc1ccc(S(=O)(=O)[N-][N+]#N)cc1Cl ZINC000034669636 175174538 /nfs/dbraw/zinc/17/45/38/175174538.db2.gz RBDYOQCJBIKWPY-UHFFFAOYSA-N 0 0 247.663 2.348 10 10 BECERN COc1ccc([C@@H](C)Nc2cn[nH]c2)c(O)c1 ZINC000035763614 175177787 /nfs/dbraw/zinc/17/77/87/175177787.db2.gz DJBCTYLKJLIDAC-MRVPVSSYSA-N 0 0 233.271 2.297 10 10 BECERN COc1ccc2c(c1O)-c1nccc(C)c1C2=O ZINC000006071994 175221209 /nfs/dbraw/zinc/22/12/09/175221209.db2.gz ZHJQMWOBQVMZLS-UHFFFAOYSA-N 0 0 241.246 2.316 10 10 biogenic,in-vitro BECERN C[C@@H]1CCCN(c2cc3c(cc2N)OCCO3)C1 ZINC000019868107 176103145 /nfs/dbraw/zinc/10/31/45/176103145.db2.gz IPGMSZUJBSITAV-SNVBAGLBSA-N 0 0 248.326 2.276 10 10 BECERN C[C@H](Nc1ccccc1N)[C@@H]1CCCO1 ZINC000035734692 176936563 /nfs/dbraw/zinc/93/65/63/176936563.db2.gz LIWIHEPLBRATET-CABZTGNLSA-N 0 0 206.289 2.248 10 10 BECERN C[C@H](Nc1ccccc1N)[C@H]1CCCO1 ZINC000035734694 176936677 /nfs/dbraw/zinc/93/66/77/176936677.db2.gz LIWIHEPLBRATET-JOYOIKCWSA-N 0 0 206.289 2.248 10 10 BECERN COc1ccc(N2CCC(=O)[C@H](C)C2)cc1F ZINC000049693724 536667710 /nfs/dbraw/zinc/66/77/10/536667710.db2.gz LEJBVGLJPGMPFR-SECBINFHSA-N 0 0 237.274 2.250 10 10 BECERN CC1(C)c2[nH]c3ccccc3c2C(=O)C1=O ZINC000013380026 560215805 /nfs/dbraw/zinc/21/58/05/560215805.db2.gz ARBFRFGYYIWHSN-UHFFFAOYSA-N 0 0 213.236 2.211 10 10 in-vitro BECERN CC(C)n1nnnc1CSc1nccs1 ZINC000195517536 634435299 /nfs/dbraw/zinc/43/52/99/634435299.db2.gz VALKDWNHZJNXOY-UHFFFAOYSA-N 0 0 241.345 2.003 10 10 BECERN C[C@@H]1CCC[C@@H]1C(=O)NCc1ccccc1O ZINC000230175016 635481849 /nfs/dbraw/zinc/48/18/49/635481849.db2.gz ZZQREVFHHYIBGZ-PWSUYJOCSA-N 0 0 233.311 2.445 10 10 BECERN COC[C@@H]([NH2+]Cc1cccc(F)c1[O-])C(C)C ZINC000158789668 632484905 /nfs/dbraw/zinc/48/49/05/632484905.db2.gz SFRHTHJGVOJKHL-GFCCVEGCSA-N 0 0 241.306 2.292 10 10 BECERN C[C@H]1CCC[C@@H]1C(=O)NCc1ccccc1O ZINC000230175021 641032547 /nfs/dbraw/zinc/03/25/47/641032547.db2.gz ZZQREVFHHYIBGZ-JQWIXIFHSA-N 0 0 233.311 2.445 10 10 BECERN C[C@H]1C[C@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708389451 712191933 /nfs/dbraw/zinc/19/19/33/712191933.db2.gz KURCDQDUBXKZMK-QUBYGPBYSA-N 0 0 213.227 2.168 10 10 BECERN CSCCCC(=O)Nc1ccc(N)cc1 ZINC000038063529 712803973 /nfs/dbraw/zinc/80/39/73/712803973.db2.gz USPIPKUJCJSVNW-UHFFFAOYSA-N 0 0 224.329 2.351 10 10 BECERN Cc1cc(C)nc(NCCc2ccc(N)cc2)n1 ZINC000040675780 177943664 /nfs/dbraw/zinc/94/36/64/177943664.db2.gz GAAMRIKXMDERKM-UHFFFAOYSA-N 0 0 242.326 2.330 10 10 BECERN ON[C@@H](c1cc(F)ccc1O)C(F)(F)F ZINC000308998841 342879734 /nfs/dbraw/zinc/87/97/34/342879734.db2.gz YKEQXIKVWULMHJ-ZETCQYMHSA-N 0 0 225.141 2.114 10 10 BECERN O=c1oc2c(O)c(O)ccc2c2ccccc12 ZINC000025964060 187254739 /nfs/dbraw/zinc/25/47/39/187254739.db2.gz XVLDXKNPWFEZHU-UHFFFAOYSA-N 0 0 228.203 2.357 10 10 BECERN CCC[C@H]([NH3+])c1cc([N+](=O)[O-])cc(F)c1[O-] ZINC000309510259 343643247 /nfs/dbraw/zinc/64/32/47/343643247.db2.gz SUJAYWRWFVPLBJ-VIFPVBQESA-N 0 0 228.223 2.239 10 10 BECERN CCOC[C@H]1CN(c2ccc(N)cc2)C[C@H]1C ZINC000409425282 343818675 /nfs/dbraw/zinc/81/86/75/343818675.db2.gz AFGGRYMYJMBXNR-VXGBXAGGSA-N 0 0 234.343 2.378 10 10 BECERN COC[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000396013011 343811149 /nfs/dbraw/zinc/81/11/49/343811149.db2.gz RWQQOLPNVZMIBV-ZDUSSCGKSA-N 0 0 220.316 2.274 10 10 BECERN [O-]c1cc(F)c(F)c(F)c1[C@H]1CCC[NH2+]1 ZINC000072202141 344508307 /nfs/dbraw/zinc/50/83/07/344508307.db2.gz HCXPIUDEKZZDAL-ZCFIWIBFSA-N 0 0 217.190 2.234 10 10 BECERN [NH3+][C@@H](CF)c1cc(F)cc(Cl)c1[O-] ZINC000238572984 345080473 /nfs/dbraw/zinc/08/04/73/345080473.db2.gz PTNGPJYFYXTTSC-ZETCQYMHSA-N 0 0 207.607 2.154 10 10 BECERN CCCCOCC[NH2+]Cc1cccc(F)c1[O-] ZINC000158731177 345371436 /nfs/dbraw/zinc/37/14/36/345371436.db2.gz FQPUNFYMBQMRGX-UHFFFAOYSA-N 0 0 241.306 2.438 10 10 BECERN CC1(C)CCC[N@@H+]1Cc1cc2c(cc1O)OCO2 ZINC000134209296 345403601 /nfs/dbraw/zinc/40/36/01/345403601.db2.gz NTFTWIWFKXFDKL-UHFFFAOYSA-N 0 0 249.310 2.495 10 10 BECERN Cc1cccc([C@@H](N)C(F)(F)F)c1O ZINC000072194647 179185606 /nfs/dbraw/zinc/18/56/06/179185606.db2.gz RATNSRRORCKLHF-MRVPVSSYSA-N 0 0 205.179 2.263 10 10 BECERN c1ccc2c(c1)NC[C@H](c1ccncn1)N2 ZINC000616680697 351247659 /nfs/dbraw/zinc/24/76/59/351247659.db2.gz OMJRIVTWDUEYLN-GFCCVEGCSA-N 0 0 212.256 2.055 10 10 BECERN CC(C)(C)[S@](=O)Cc1ccc(N)cc1 ZINC000040966117 188292551 /nfs/dbraw/zinc/29/25/51/188292551.db2.gz HPUZLXOUQZDHND-AWEZNQCLSA-N 0 0 211.330 2.316 10 10 BECERN CC(=O)CCC1C(=O)c2ccccc2C1=O ZINC000100905338 188322518 /nfs/dbraw/zinc/32/25/18/188322518.db2.gz DETZYRZDDUJZGA-UHFFFAOYSA-N 0 0 216.236 2.051 10 10 BECERN CC(C)Cn1cnnc1COc1ccc(N)cc1 ZINC000104310653 188324484 /nfs/dbraw/zinc/32/44/84/188324484.db2.gz IOXDNRBGPVBJLP-UHFFFAOYSA-N 0 0 246.314 2.095 10 10 BECERN NC=C1C=C(c2ccccc2)OC1=S ZINC000008555445 181184620 /nfs/dbraw/zinc/18/46/20/181184620.db2.gz YYGIHQMKADABMG-CLFYSBASSA-N 0 0 203.266 2.228 10 10 BECERN C[NH2+][C@H](C)c1ccc(Br)cc1[O-] ZINC000169006977 358009394 /nfs/dbraw/zinc/00/93/94/358009394.db2.gz JAJDDCZVQADUGU-ZCFIWIBFSA-N 0 0 230.105 2.435 10 10 BECERN O=C1c2cc(O)c(O)cc2-c2cccc(O)c21 ZINC000584615869 358280366 /nfs/dbraw/zinc/28/03/66/358280366.db2.gz PDPAKZJANZUWFU-UHFFFAOYSA-N 0 0 228.203 2.015 10 10 BECERN Cc1nc2c(o1)-c1ccccc1C(=O)C2=O ZINC000584625960 358295225 /nfs/dbraw/zinc/29/52/25/358295225.db2.gz SJZIYWSASQMCKJ-UHFFFAOYSA-N 0 0 213.192 2.029 10 10 BECERN CC(=O)N1CCc2cc3c(cc(C)n3C)cc21 ZINC000039019787 368405084 /nfs/dbraw/zinc/40/50/84/368405084.db2.gz MRUOHARYZNVXPI-UHFFFAOYSA-N 0 0 228.295 2.396 10 10 BECERN c1cc([C@@H]2CNc3ccccc3N2)on1 ZINC000616689834 369112630 /nfs/dbraw/zinc/11/26/30/369112630.db2.gz HYOJKFJHJKGOMF-JTQLQIEISA-N 0 0 201.229 2.253 10 10 BECERN Nc1ccc(CCc2nc3cccnc3[nH]2)cc1 ZINC000082549210 181706753 /nfs/dbraw/zinc/70/67/53/181706753.db2.gz DDCRUBKFUQXENO-UHFFFAOYSA-N 0 0 238.294 2.325 10 10 BECERN Nc1ccc(COCc2ccncc2)cc1 ZINC000019967293 181707439 /nfs/dbraw/zinc/70/74/39/181707439.db2.gz NCQGDJPNRZOALS-UHFFFAOYSA-N 0 0 214.268 2.381 10 10 BECERN Nc1ccc(Nc2ccc3c(c2)OCCO3)nc1 ZINC000034971815 181720525 /nfs/dbraw/zinc/72/05/25/181720525.db2.gz AXYHQJROUBOKSA-UHFFFAOYSA-N 0 0 243.266 2.179 10 10 BECERN CCCN(Cc1ccc(N)cc1)C(=O)NCC ZINC000035364765 169176003 /nfs/dbraw/zinc/17/60/03/169176003.db2.gz YZKMLIJKUQSKHP-UHFFFAOYSA-N 0 0 235.331 2.210 10 10 BECERN Oc1cccc(NCc2ccc(O)c(O)c2O)c1 ZINC000083376343 183292372 /nfs/dbraw/zinc/29/23/72/183292372.db2.gz ACRKYSUFDLJBRT-UHFFFAOYSA-N 0 0 247.250 2.121 10 10 BECERN CCCN(c1ccc(N)cc1)[C@@H](C)C(=O)OC ZINC000063115668 169183033 /nfs/dbraw/zinc/18/30/33/169183033.db2.gz UIPQZPAVCAAAJD-JTQLQIEISA-N 0 0 236.315 2.047 10 10 BECERN CCCNC(=O)N(CC)Cc1ccc(N)cc1 ZINC000035361281 169234586 /nfs/dbraw/zinc/23/45/86/169234586.db2.gz UIWHVIGDGIJYOF-UHFFFAOYSA-N 0 0 235.331 2.210 10 10 BECERN Nc1nc(N)c(/N=N\c2ccccc2)cc1O ZINC000100425679 384639961 /nfs/dbraw/zinc/63/99/61/384639961.db2.gz BVBZFKYOQZLANE-NXVVXOECSA-N 0 0 229.243 2.367 10 10 in-vitro BECERN C[C@H](CO)CCC[NH2+]Cc1cccc(F)c1[O-] ZINC000226618445 386348622 /nfs/dbraw/zinc/34/86/22/386348622.db2.gz HGEURHBJZMZDRQ-JTQLQIEISA-N 0 0 241.306 2.030 10 10 BECERN CC(C)COC(=O)N(C)Cc1ccc(N)cc1 ZINC000035360345 167020587 /nfs/dbraw/zinc/02/05/87/167020587.db2.gz JOQQDLDBMIWOOK-UHFFFAOYSA-N 0 0 236.315 2.493 10 10 BECERN CC(C)OC(=O)N(C)c1ccc(N)cc1 ZINC000044238641 167162434 /nfs/dbraw/zinc/16/24/34/167162434.db2.gz WYDXGRLEXNCWLS-UHFFFAOYSA-N 0 0 208.261 2.250 10 10 BECERN CC1CCN(C(=O)NCc2ccccc2O)CC1 ZINC000133800460 168174113 /nfs/dbraw/zinc/17/41/13/168174113.db2.gz DSPBVZVGZCQQEV-UHFFFAOYSA-N 0 0 248.326 2.334 10 10 BECERN CC[C@H](C)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360168 171246444 /nfs/dbraw/zinc/24/64/44/171246444.db2.gz DMDHEQZVWRPMPZ-JTQLQIEISA-N 0 0 220.316 2.273 10 10 BECERN CCn1cc(N[C@@H](C)c2cc(O)ccc2O)cn1 ZINC000035780545 172186935 /nfs/dbraw/zinc/18/69/35/172186935.db2.gz FEFFPLKBODSYAQ-VIFPVBQESA-N 0 0 247.298 2.487 10 10 BECERN Cn1ccc(NCc2ccc3c(c2)CCN3C)n1 ZINC000050286665 173169309 /nfs/dbraw/zinc/16/93/09/173169309.db2.gz LJUFSQHBUDCKED-UHFFFAOYSA-N 0 0 242.326 2.025 10 10 BECERN COc1ccc(O)c([C@H](C)Nc2ccn(C)n2)c1 ZINC000037560942 175160017 /nfs/dbraw/zinc/16/00/17/175160017.db2.gz ZINXXYYDPKQWDK-VIFPVBQESA-N 0 0 247.298 2.307 10 10 BECERN COc1ccc2c(c1)CCN2CC1=CCCOC1 ZINC000127685688 175208554 /nfs/dbraw/zinc/20/85/54/175208554.db2.gz PSLLEPUBDFGMTE-UHFFFAOYSA-N 0 0 245.322 2.404 10 10 BECERN C[C@@H]1CCCCN1CC(=O)c1ccc(O)c(O)c1 ZINC000034989866 176069098 /nfs/dbraw/zinc/06/90/98/176069098.db2.gz HONQJKPJRYGIFA-SNVBAGLBSA-N 0 0 249.310 2.155 10 10 BECERN COc1ccc(N2CCC(=O)[C@@H](C)C2)c(OC)c1 ZINC000049693515 536668283 /nfs/dbraw/zinc/66/82/83/536668283.db2.gz FLBJHVKQMOHJTA-JTQLQIEISA-N 0 0 249.310 2.119 10 10 BECERN COc1ccc2c(c1)CCN2CC1CC1 ZINC000125188586 590150200 /nfs/dbraw/zinc/15/02/00/590150200.db2.gz BMAZJKWLHWJBOQ-UHFFFAOYSA-N 0 0 203.285 2.468 10 10 BECERN O=C(NCCC1CCCC1)c1cccc(O)c1O ZINC000126274627 590263121 /nfs/dbraw/zinc/26/31/21/590263121.db2.gz DPLZMGGVHYVYMO-UHFFFAOYSA-N 0 0 249.310 2.408 10 10 BECERN O=C(NCc1ccccc1O)N1CCCCC1 ZINC000133742372 591852450 /nfs/dbraw/zinc/85/24/50/591852450.db2.gz GZKVKSAOVMYIMJ-UHFFFAOYSA-N 0 0 234.299 2.088 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1ccoc1 ZINC000163169566 633049752 /nfs/dbraw/zinc/04/97/52/633049752.db2.gz QRGZLIDHRXKNTR-UHFFFAOYSA-N 0 0 221.231 2.414 10 10 BECERN Cc1nsc(NCCc2ccc(N)cc2)n1 ZINC000083649067 636873734 /nfs/dbraw/zinc/87/37/34/636873734.db2.gz UVKUHTUTNIUNGC-UHFFFAOYSA-N 0 0 234.328 2.083 10 10 BECERN COCC[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000165167138 640545229 /nfs/dbraw/zinc/54/52/29/640545229.db2.gz MMGQHWKHPOHMPU-VIFPVBQESA-N 0 0 227.279 2.046 10 10 BECERN CC1(C)COC[C@@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000313031241 641529031 /nfs/dbraw/zinc/52/90/31/641529031.db2.gz YDFWCCYQWYZVBY-NSHDSACASA-N 0 0 239.290 2.046 10 10 BECERN CC[C@H](C[C@@H](C)O)[NH2+]Cc1cccc(F)c1[O-] ZINC000716855801 712578768 /nfs/dbraw/zinc/57/87/68/712578768.db2.gz XHMOCKVIHFZJDN-MWLCHTKSSA-N 0 0 241.306 2.170 10 10 BECERN CCC(CC)C(=O)NCc1cc(N)ccc1O ZINC000036737498 168339038 /nfs/dbraw/zinc/33/90/38/168339038.db2.gz LHSXFKWCDFXRBC-UHFFFAOYSA-N 0 0 236.315 2.027 10 10 BECERN Cc1cc(O)c(O)c(Br)c1 ZINC000039096402 178196969 /nfs/dbraw/zinc/19/69/69/178196969.db2.gz SNSVZQWKMLTUIT-UHFFFAOYSA-N 0 0 203.035 2.169 10 10 BECERN CC[C@@H](CO)[NH2+]Cc1cc(Cl)cc(C)c1O ZINC000132570030 398307365 /nfs/dbraw/zinc/30/73/65/398307365.db2.gz PZYNHGSBSQFKNQ-NSHDSACASA-N 0 0 243.734 2.215 10 10 BECERN CCC[C@H](NO)c1cccc(OC)c1O ZINC000308763695 342870031 /nfs/dbraw/zinc/87/00/31/342870031.db2.gz UWTVGCUREBMLEG-VIFPVBQESA-N 0 0 211.261 2.221 10 10 BECERN Clc1cnc(Sc2nc[nH]n2)s1 ZINC000060217877 343095162 /nfs/dbraw/zinc/09/51/62/343095162.db2.gz AGGURADRVGMRJI-UHFFFAOYSA-N 0 0 218.694 2.066 10 10 BECERN CCCC(=O)NCc1ccc2c(c1)CCN2C ZINC000169808679 136269915 /nfs/dbraw/zinc/26/99/15/136269915.db2.gz IAWJLWGDOPGVAJ-UHFFFAOYSA-N 0 0 232.327 2.095 10 10 BECERN CC(=O)Nc1cccc(Nc2ccc(N)cn2)c1 ZINC000019951279 187253280 /nfs/dbraw/zinc/25/32/80/187253280.db2.gz MMMKPGILXUWKHU-UHFFFAOYSA-N 0 0 242.282 2.366 10 10 BECERN Nc1cc(O)c(O)c(O)c1-c1ccccc1 ZINC000045805396 343534597 /nfs/dbraw/zinc/53/45/97/343534597.db2.gz GMEGEYDUWSJVFL-UHFFFAOYSA-N 0 0 217.224 2.053 10 10 BECERN Cc1cccnc1C(=O)N(C)c1ccc(N)cc1 ZINC000051790647 187271511 /nfs/dbraw/zinc/27/15/11/187271511.db2.gz BGNXAKROELZOMA-UHFFFAOYSA-N 0 0 241.294 2.249 10 10 BECERN [N-]=[N+]=NCc1c[nH]nc1-c1ccncc1 ZINC000409442319 343857693 /nfs/dbraw/zinc/85/76/93/343857693.db2.gz YTTQEDOYCUDVOA-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN Cc1nccn1CCc1ccc(N)cc1 ZINC000035677212 180262760 /nfs/dbraw/zinc/26/27/60/180262760.db2.gz KEOONUPZLWAYBC-UHFFFAOYSA-N 0 0 201.273 2.016 10 10 BECERN Cc1occc1-c1cc(N)n([C@@H]2CCC[C@H]2O)n1 ZINC000054599679 180534412 /nfs/dbraw/zinc/53/44/12/180534412.db2.gz RPTXZMPOBLUFBQ-VXGBXAGGSA-N 0 0 247.298 2.120 10 10 BECERN c1nc([C@H]2CNc3ccccc3N2)co1 ZINC000616681508 351248183 /nfs/dbraw/zinc/24/81/83/351248183.db2.gz WLPSTACMDVWYIO-SNVBAGLBSA-N 0 0 201.229 2.253 10 10 BECERN [O-]c1c(Cl)ccc(F)c1[C@H]1CC[NH2+]1 ZINC000306895866 351308170 /nfs/dbraw/zinc/30/81/70/351308170.db2.gz NWYXBMYSLPAVIY-SSDOTTSWSA-N 0 0 201.628 2.219 10 10 BECERN CC(C)COC(=O)[C@@H](C)Oc1ccc(N)cc1 ZINC000031897064 352601508 /nfs/dbraw/zinc/60/15/08/352601508.db2.gz YDZYDSYTDZOILR-SNVBAGLBSA-N 0 0 237.299 2.235 10 10 BECERN CN(C)c1ccc(OC2CC2)cc1C=O ZINC000095723558 187973995 /nfs/dbraw/zinc/97/39/95/187973995.db2.gz ZCJTYVMQLDAFCY-UHFFFAOYSA-N 0 0 205.257 2.106 10 10 BECERN C[C@H](NO)c1cc(Br)ccc1O ZINC000238428362 361032718 /nfs/dbraw/zinc/03/27/18/361032718.db2.gz VKIYJVSGWCTMEQ-YFKPBYRVSA-N 0 0 232.077 2.195 10 10 BECERN [N-]=[N+]=NCC(=O)c1ccc2c(c1)CCO2 ZINC000130732622 368138236 /nfs/dbraw/zinc/13/82/36/368138236.db2.gz JISHFDULAKDJOB-UHFFFAOYSA-N 0 0 203.201 2.115 10 10 BECERN c1nc([C@@H]2CNc3ccccc3N2)co1 ZINC000616690952 369113432 /nfs/dbraw/zinc/11/34/32/369113432.db2.gz WLPSTACMDVWYIO-JTQLQIEISA-N 0 0 201.229 2.253 10 10 BECERN Nc1ccc(COCC2CCOCC2)cc1 ZINC000052148919 181707276 /nfs/dbraw/zinc/70/72/76/181707276.db2.gz QWUQTHZJLYUFDC-UHFFFAOYSA-N 0 0 221.300 2.212 10 10 BECERN Nc1ccc(OCc2nc3cc[nH]cc-3n2)cc1 ZINC000104314655 181722633 /nfs/dbraw/zinc/72/26/33/181722633.db2.gz ULHSZIHEBOHVDK-UHFFFAOYSA-N 0 0 240.266 2.119 10 10 BECERN C[C@@H](CCO)Nc1c(N)cccc1Cl ZINC000132354318 371797989 /nfs/dbraw/zinc/79/79/89/371797989.db2.gz GCLQCNIRGXEHMZ-ZETCQYMHSA-N 0 0 214.696 2.105 10 10 BECERN C[C@H](c1cc(Cl)ccc1O)N1CCOCC1 ZINC000132450425 371826227 /nfs/dbraw/zinc/82/62/27/371826227.db2.gz KIVUCQKNYPFMPA-SECBINFHSA-N 0 0 241.718 2.439 10 10 BECERN CCCCNC(=O)Cn1ccc2cc(N)ccc21 ZINC000049280454 168848710 /nfs/dbraw/zinc/84/87/10/168848710.db2.gz OHEUBCUWMWIPRG-UHFFFAOYSA-N 0 0 245.326 2.140 10 10 BECERN OCCCCCCc1cccc(O)c1O ZINC000039097048 183046407 /nfs/dbraw/zinc/04/64/07/183046407.db2.gz RBHIPBTUFLZFAT-UHFFFAOYSA-N 0 0 210.273 2.193 10 10 BECERN Oc1cc2c(cc1CNc1cccnc1)OCO2 ZINC000042879055 183260737 /nfs/dbraw/zinc/26/07/37/183260737.db2.gz JKMQDAYMCHBFBY-UHFFFAOYSA-N 0 0 244.250 2.128 10 10 BECERN Oc1cccc(-c2ccccc2O)c1O ZINC000097608019 183298798 /nfs/dbraw/zinc/29/87/98/183298798.db2.gz USBNIYMZDQVDSO-UHFFFAOYSA-N 0 0 202.209 2.470 10 10 in-vitro BECERN CCCNC(=O)[C@@H](C)N(CC)c1ccc(N)cc1 ZINC000063114759 169241347 /nfs/dbraw/zinc/24/13/47/169241347.db2.gz VLKLUMOWCRLXCX-LLVKDONJSA-N 0 0 249.358 2.010 10 10 BECERN O=C1c2[nH]c3ccccc3c2C(=O)c2cnccc21 ZINC000001592860 383909370 /nfs/dbraw/zinc/90/93/70/383909370.db2.gz KPOPOVJXCUAKLY-UHFFFAOYSA-N 0 0 248.241 2.338 10 10 BECERN C[C@@H]([NH2+]Cc1cccc(F)c1[O-])[C@@H]1CCCO1 ZINC000158682474 384257564 /nfs/dbraw/zinc/25/75/64/384257564.db2.gz XZDYMRVGSCRTBO-SKDRFNHKSA-N 0 0 239.290 2.188 10 10 BECERN Cc1ccc(O)c(C[N@H+](C)C[C@H]2CCCO2)c1 ZINC000132953040 384263631 /nfs/dbraw/zinc/26/36/31/384263631.db2.gz CCEUUMMTSSVISD-CYBMUJFWSA-N 0 0 235.327 2.311 10 10 BECERN CC[N@H+](C)Cc1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000126271447 384784707 /nfs/dbraw/zinc/78/47/07/384784707.db2.gz JXZCFHFANOJMPX-UHFFFAOYSA-N 0 0 244.678 2.406 10 10 BECERN CC(C)Cc1nnc(Cc2ccc(N)cc2)[nH]1 ZINC000072236642 384841130 /nfs/dbraw/zinc/84/11/30/384841130.db2.gz RJOGTZXVDYNTJJ-UHFFFAOYSA-N 0 0 230.315 2.176 10 10 BECERN O=C(C(=O)c1cccnc1)c1ccccc1 ZINC000034590622 385286969 /nfs/dbraw/zinc/28/69/69/385286969.db2.gz XSOGGPTVKLKMAW-UHFFFAOYSA-N 0 0 211.220 2.147 10 10 BECERN Nc1ccc(N2CC[C@H](C(F)F)C2)cc1 ZINC000409431047 385330429 /nfs/dbraw/zinc/33/04/29/385330429.db2.gz ROANBNRMEVBENG-QMMMGPOBSA-N 0 0 212.243 2.360 10 10 BECERN c1ncc([C@H]2CNc3ccccc3N2)o1 ZINC000616681612 386264263 /nfs/dbraw/zinc/26/42/63/386264263.db2.gz ZUPNTABKMCKXCI-SNVBAGLBSA-N 0 0 201.229 2.253 10 10 BECERN CCC[C@H]1C[C@@H]1NC(=O)c1cccc(O)c1O ZINC000229413005 387168590 /nfs/dbraw/zinc/16/85/90/387168590.db2.gz OIJGYGVJUIMPKN-WPRPVWTQSA-N 0 0 235.283 2.016 10 10 BECERN CCCN1CCNc2cc(OC)ccc21 ZINC000076926828 132443448 /nfs/dbraw/zinc/44/34/48/132443448.db2.gz FJVWWUKQXQORIJ-UHFFFAOYSA-N 0 0 206.289 2.337 10 10 BECERN Cc1cccc(C[NH2+][C@@H]2CCO[C@@H]2C2CC2)c1O ZINC000224929068 134352220 /nfs/dbraw/zinc/35/22/20/134352220.db2.gz HHSHYSCFQPLPJZ-UKRRQHHQSA-N 0 0 247.338 2.358 10 10 BECERN CCC(=O)N(CC)Cc1ccc(N)cc1 ZINC000035361030 168212269 /nfs/dbraw/zinc/21/22/69/168212269.db2.gz FMPVRYYPEYNDAO-UHFFFAOYSA-N 0 0 206.289 2.027 10 10 BECERN CCOc1cccc(CNc2cncnc2)c1O ZINC000083373649 170580269 /nfs/dbraw/zinc/58/02/69/170580269.db2.gz VGLMBSRTRZROGV-UHFFFAOYSA-N 0 0 245.282 2.193 10 10 BECERN COC(=O)CCCn1ccc2cc(N)ccc21 ZINC000037286692 173547740 /nfs/dbraw/zinc/54/77/40/173547740.db2.gz FFNDYDGPLQPKSG-UHFFFAOYSA-N 0 0 232.283 2.177 10 10 BECERN COc1ccc(C(=O)C(C)=O)cc1Cl ZINC000057496804 175053170 /nfs/dbraw/zinc/05/31/70/175053170.db2.gz BBLDPCPXBWQTNF-UHFFFAOYSA-N 0 0 212.632 2.120 10 10 BECERN COc1ccc(N2CC[C@H](CO)C2)cc1Cl ZINC000011892917 175139604 /nfs/dbraw/zinc/13/96/04/175139604.db2.gz KXYMPLURZSWHFH-VIFPVBQESA-N 0 0 241.718 2.167 10 10 BECERN COc1ccc2c(c1)CCN2Cc1c[nH]nc1C ZINC000127705045 175209195 /nfs/dbraw/zinc/20/91/95/175209195.db2.gz RMLIESWEZZQJBG-UHFFFAOYSA-N 0 0 243.310 2.289 10 10 BECERN COc1cccc(CNc2cc(C)n(C)n2)c1O ZINC000020352858 175268850 /nfs/dbraw/zinc/26/88/50/175268850.db2.gz WJRPHKLDMYIJEF-UHFFFAOYSA-N 0 0 247.298 2.055 10 10 BECERN COc1nc(Sc2nccs2)ccc1N ZINC000040676456 175396890 /nfs/dbraw/zinc/39/68/90/175396890.db2.gz QDRHLGAYYNIOOV-UHFFFAOYSA-N 0 0 239.325 2.280 10 10 BECERN CSCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000165164833 175486423 /nfs/dbraw/zinc/48/64/23/175486423.db2.gz KDEFGDGVYPYHAT-UHFFFAOYSA-N 0 0 229.320 2.374 10 10 BECERN C[C@@H](OC(C)(C)C)C(=O)Nc1ccc(N)cc1 ZINC000020507520 176002718 /nfs/dbraw/zinc/00/27/18/176002718.db2.gz TWLXKPUJINLYNR-SECBINFHSA-N 0 0 236.315 2.411 10 10 BECERN C[C@@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000226617603 176377293 /nfs/dbraw/zinc/37/72/93/176377293.db2.gz ACONUDNYVZHPOD-KOLCDFICSA-N 0 0 239.290 2.188 10 10 BECERN C[C@@H]1C[C@@H]1C(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035081107 176384700 /nfs/dbraw/zinc/38/47/00/176384700.db2.gz VJLZUPYRWCYDJZ-YGRLFVJLSA-N 0 0 244.338 2.416 10 10 BECERN C[C@H]1CCCN(c2cc3c(cc2N)OCCO3)C1 ZINC000019868110 177105305 /nfs/dbraw/zinc/10/53/05/177105305.db2.gz IPGMSZUJBSITAV-JTQLQIEISA-N 0 0 248.326 2.276 10 10 BECERN CC(=O)N(c1ccc(N)cc1)[C@H]1C[C@H]1C ZINC000238853152 519472858 /nfs/dbraw/zinc/47/28/58/519472858.db2.gz ILXBGNIHEIOXEL-PELKAZGASA-N 0 0 204.273 2.030 10 10 BECERN CC[C@H]1CO[C@H](C)CN1c1ccc(N)cc1 ZINC000036131864 536171345 /nfs/dbraw/zinc/17/13/45/536171345.db2.gz OTRJEUAPZYFIQF-PWSUYJOCSA-N 0 0 220.316 2.273 10 10 BECERN COc1ccc(N2CCC(=O)[C@H](C)C2)cc1C ZINC000049693872 536667550 /nfs/dbraw/zinc/66/75/50/536667550.db2.gz QBANGJJHRXMFAX-LLVKDONJSA-N 0 0 233.311 2.419 10 10 BECERN COc1ccc(N2CCC(=O)C[C@@H]2C)cc1OC ZINC000049707749 536668497 /nfs/dbraw/zinc/66/84/97/536668497.db2.gz OMQOCZFSXUYHGH-JTQLQIEISA-N 0 0 249.310 2.262 10 10 BECERN C[C@@H](NC(=O)c1cccc(O)c1O)C(C)(C)C ZINC000126542905 590335719 /nfs/dbraw/zinc/33/57/19/590335719.db2.gz DZYTYFAOESTVBA-MRVPVSSYSA-N 0 0 237.299 2.262 10 10 BECERN CC(C)(C)OCC[NH2+]Cc1cccc(F)c1[O-] ZINC000308748342 631564826 /nfs/dbraw/zinc/56/48/26/631564826.db2.gz SMXNZYWCAKNSND-UHFFFAOYSA-N 0 0 241.306 2.436 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CCc1ccncc1 ZINC000161608914 632102684 /nfs/dbraw/zinc/10/26/84/632102684.db2.gz RUDUYTDALTXEEX-UHFFFAOYSA-N 0 0 246.285 2.259 10 10 BECERN Cc1cc(CNCc2cccc(F)c2O)no1 ZINC000158747196 632483399 /nfs/dbraw/zinc/48/33/99/632483399.db2.gz KRAXZQMOGSLGTG-UHFFFAOYSA-N 0 0 236.246 2.118 10 10 BECERN CC1CC(C(=O)Nc2ccc(N)cc2)C1 ZINC000309464307 633924002 /nfs/dbraw/zinc/92/40/02/633924002.db2.gz PLTAIYBJYWOYMU-UHFFFAOYSA-N 0 0 204.273 2.253 10 10 BECERN CCc1occc1-c1[nH]nc(N)c1CC ZINC000234302025 642428288 /nfs/dbraw/zinc/42/82/88/642428288.db2.gz SZOGIWGTEDHYFY-UHFFFAOYSA-N 0 0 205.261 2.377 10 10 BECERN C[C@H]([NH3+])c1cc(F)cc(Br)c1[O-] ZINC000095706835 644764401 /nfs/dbraw/zinc/76/44/01/644764401.db2.gz XMJQGAVCQNUPDR-BYPYZUCNSA-N 0 0 234.068 2.314 10 10 BECERN COC(C)(C)[C@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000720155337 712828076 /nfs/dbraw/zinc/82/80/76/712828076.db2.gz FGOHUVGNTIGKCO-VIFPVBQESA-N 0 0 241.306 2.434 10 10 BECERN Cc1cc(Oc2ccc(N)cc2)ncn1 ZINC000011849401 178214456 /nfs/dbraw/zinc/21/44/56/178214456.db2.gz LQASPOUZJYIRMK-UHFFFAOYSA-N 0 0 201.229 2.160 10 10 BECERN Nc1ccc(N2CCC[C@H](CF)C2)cc1 ZINC000409428008 343802721 /nfs/dbraw/zinc/80/27/21/343802721.db2.gz LRLGMOFOMRSVHN-SNVBAGLBSA-N 0 0 208.280 2.455 10 10 BECERN COC[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000234798757 343794870 /nfs/dbraw/zinc/79/48/70/343794870.db2.gz WGHFAYOXZZSSCP-LLVKDONJSA-N 0 0 220.316 2.132 10 10 BECERN CCC[C@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000409434425 343831653 /nfs/dbraw/zinc/83/16/53/343831653.db2.gz PDCHSBOFFCIHEA-FZMZJTMJSA-N 0 0 234.343 2.256 10 10 BECERN CCC[C@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000409434427 343831656 /nfs/dbraw/zinc/83/16/56/343831656.db2.gz PDCHSBOFFCIHEA-SMDDNHRTSA-N 0 0 234.343 2.256 10 10 BECERN [N-]=[N+]=NCc1cnn2ccn(CC3CC3)c12 ZINC000409439567 343847836 /nfs/dbraw/zinc/84/78/36/343847836.db2.gz SBIJMWLWKVEPKW-UHFFFAOYSA-N 0 0 216.248 2.356 10 10 BECERN CCC1(COc2ccc(N)cc2)COC1 ZINC000090415100 168485450 /nfs/dbraw/zinc/48/54/50/168485450.db2.gz XKGSALNVFIQYRT-UHFFFAOYSA-N 0 0 207.273 2.074 10 10 BECERN [O-]c1c(Br)ccc(F)c1[C@H]1CC[NH2+]1 ZINC000238710724 345115433 /nfs/dbraw/zinc/11/54/33/345115433.db2.gz YVYJIQSCFPKUTH-SSDOTTSWSA-N 0 0 246.079 2.328 10 10 BECERN COc1c(O)c(O)ccc1C(=O)c1ccccc1 ZINC000034434541 345833478 /nfs/dbraw/zinc/83/34/78/345833478.db2.gz GZENKJQOADZBBT-UHFFFAOYSA-N 0 0 244.246 2.337 10 10 BECERN CC(C)(O)C1CCN(c2ccc(N)cc2)CC1 ZINC000143408845 345865175 /nfs/dbraw/zinc/86/51/75/345865175.db2.gz IUGXTASYXORCDY-UHFFFAOYSA-N 0 0 234.343 2.256 10 10 BECERN CC(C)COC(=O)[C@H](C)Oc1ccc(N)cc1 ZINC000031897068 352602730 /nfs/dbraw/zinc/60/27/30/352602730.db2.gz YDZYDSYTDZOILR-JTQLQIEISA-N 0 0 237.299 2.235 10 10 BECERN Cc1[nH]nc(N)c1N=Nc1cccc([N+](=O)[O-])c1 ZINC000584637736 358323606 /nfs/dbraw/zinc/32/36/06/358323606.db2.gz NFYORNMHVKCDFC-BUHFOSPRSA-N 0 0 246.230 2.454 10 10 BECERN Nc1cccc2c1-c1ccccc1C(=O)C2=O ZINC000001606489 181749215 /nfs/dbraw/zinc/74/92/15/181749215.db2.gz GNQVNMOALCQXTO-UHFFFAOYSA-N 0 0 223.231 2.315 10 10 BECERN O=S=C1c2ccccc2-c2ccccc21 ZINC000038221236 182917507 /nfs/dbraw/zinc/91/75/07/182917507.db2.gz GRAFLLFFYITHKB-UHFFFAOYSA-N 0 0 212.273 2.449 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CCCCCCO ZINC000083369417 183043078 /nfs/dbraw/zinc/04/30/78/183043078.db2.gz UEXSRXFDIVXHDO-UHFFFAOYSA-N 0 0 241.306 2.174 10 10 BECERN CCCN(Cc1ccc(N)cc1)C(C)=O ZINC000035364687 169174678 /nfs/dbraw/zinc/17/46/78/169174678.db2.gz XVRNQFAWMWUMRR-UHFFFAOYSA-N 0 0 206.289 2.027 10 10 BECERN CCCN(c1ccc(N)cc1)[C@H](C)C(=O)OC ZINC000063115670 169183043 /nfs/dbraw/zinc/18/30/43/169183043.db2.gz UIPQZPAVCAAAJD-SNVBAGLBSA-N 0 0 236.315 2.047 10 10 BECERN COc1ccc(N2C[C@H]3CC[C@@H]2CC3=O)cc1 ZINC000088613645 383918275 /nfs/dbraw/zinc/91/82/75/383918275.db2.gz AGJGSCBGSBTCAT-ZYHUDNBSSA-N 0 0 231.295 2.253 10 10 BECERN C[C@H]([NH2+][C@H]1CCO[C@@H]1C)c1ccc(F)cc1[O-] ZINC000134244375 384343871 /nfs/dbraw/zinc/34/38/71/384343871.db2.gz LQJIWESCDUDXCT-SBMIAAHKSA-N 0 0 239.290 2.359 10 10 BECERN C[C@H]([NH2+][C@@H]1CCCOC1)c1ccc(F)cc1[O-] ZINC000109546025 385173877 /nfs/dbraw/zinc/17/38/77/385173877.db2.gz QBICLXFCBCYULK-GXSJLCMTSA-N 0 0 239.290 2.361 10 10 BECERN C[C@@H](CO)CCC[NH2+]Cc1cccc(F)c1[O-] ZINC000226618442 386348219 /nfs/dbraw/zinc/34/82/19/386348219.db2.gz HGEURHBJZMZDRQ-SNVBAGLBSA-N 0 0 241.306 2.030 10 10 BECERN O=C1CCN(c2ccc3c(c2)OCCCO3)CC1 ZINC000019476806 132325546 /nfs/dbraw/zinc/32/55/46/132325546.db2.gz WCDLWPLKZOKRAL-UHFFFAOYSA-N 0 0 247.294 2.017 10 10 BECERN CC(C)CC(=O)NCc1ccc2c(c1)CCN2C ZINC000169810381 398031430 /nfs/dbraw/zinc/03/14/30/398031430.db2.gz GFSVYOJFJWFIKO-UHFFFAOYSA-N 0 0 246.354 2.341 10 10 BECERN O=C1c2ccccc2Cc2ccc(O)c(O)c21 ZINC000013606491 397986372 /nfs/dbraw/zinc/98/63/72/397986372.db2.gz VQTRJTVHFJIZMI-UHFFFAOYSA-N 0 0 226.231 2.233 10 10 in-vivo BECERN CC(C)n1ccnc(Nc2ccc(N)cc2)c1=O ZINC000061761821 167770910 /nfs/dbraw/zinc/77/09/10/167770910.db2.gz JYRFATJPJLFWKU-UHFFFAOYSA-N 0 0 244.298 2.150 10 10 BECERN CCC(C)(C)C(=O)NCc1cc(N)ccc1O ZINC000054401552 168266586 /nfs/dbraw/zinc/26/65/86/168266586.db2.gz RMDAUXLJUTVDGW-UHFFFAOYSA-N 0 0 236.315 2.027 10 10 BECERN CCNC(=O)N(Cc1ccc(N)cc1)C(C)C ZINC000035365347 170072515 /nfs/dbraw/zinc/07/25/15/170072515.db2.gz KORVNXDFTJMBFJ-UHFFFAOYSA-N 0 0 235.331 2.209 10 10 BECERN CCOC(O)=C1SC(c2ccccc2)=NC1=O ZINC000100328649 170179341 /nfs/dbraw/zinc/17/93/41/170179341.db2.gz IWNAZVMFZGDCLB-XFXZXTDPSA-N 0 0 249.291 2.470 10 10 BECERN CCc1nccn1Cc1ccc(N)cc1 ZINC000048821331 172026859 /nfs/dbraw/zinc/02/68/59/172026859.db2.gz FAAKOPZENZDJSA-UHFFFAOYSA-N 0 0 201.273 2.076 10 10 BECERN CN(C(=O)c1ccoc1)c1ccc(N)cc1 ZINC000034939047 172344980 /nfs/dbraw/zinc/34/49/80/172344980.db2.gz NQWKDLMRBXEGME-UHFFFAOYSA-N 0 0 216.240 2.138 10 10 BECERN COc1ccc(N(C)Cc2cccnc2N)cc1 ZINC000052727396 175136186 /nfs/dbraw/zinc/13/61/86/175136186.db2.gz NWIMUXGXRJYWAY-UHFFFAOYSA-N 0 0 243.310 2.309 10 10 BECERN COc1ccc2c(c1)NC[C@@H]1CCCN21 ZINC000075129320 175212211 /nfs/dbraw/zinc/21/22/11/175212211.db2.gz XVFDVSUYJVUPPA-VIFPVBQESA-N 0 0 204.273 2.090 10 10 BECERN COc1cccc(Nc2ccc(N)cn2)c1 ZINC000007276282 175281217 /nfs/dbraw/zinc/28/12/17/175281217.db2.gz XOUVJELPNAGQRF-UHFFFAOYSA-N 0 0 215.256 2.416 10 10 BECERN C[C@@H](c1ccccc1O)N(C)C(=O)[C@@H]1CCCO1 ZINC000038089484 176025704 /nfs/dbraw/zinc/02/57/04/176025704.db2.gz ZECFRHBYMYEELT-GWCFXTLKSA-N 0 0 249.310 2.091 10 10 BECERN C[C@H]1CC[C@H](C)N(C(=O)c2cccc(O)c2O)C1 ZINC000126460389 177197873 /nfs/dbraw/zinc/19/78/73/177197873.db2.gz LFBIWKBSCQBNKU-UWVGGRQHSA-N 0 0 249.310 2.358 10 10 BECERN CC(=O)N(c1ccc(N)cc1)[C@@H]1C[C@H]1C ZINC000238853155 519472926 /nfs/dbraw/zinc/47/29/26/519472926.db2.gz ILXBGNIHEIOXEL-PRHODGIISA-N 0 0 204.273 2.030 10 10 BECERN O=C1c2ccccc2[C@@H]2C=CCC=C2C1=O ZINC000003860667 560190281 /nfs/dbraw/zinc/19/02/81/560190281.db2.gz MCTGSQYAUPHTBA-GXSJLCMTSA-N 0 0 210.232 2.278 10 10 in-vitro BECERN C[C@]12CC[C@H](Cc3cc(O)c(O)cc31)O2 ZINC000013380030 560215808 /nfs/dbraw/zinc/21/58/08/560215808.db2.gz XYAFXNZYAGVVKV-PELKAZGASA-N 0 0 206.241 2.048 10 10 biogenic,in-vitro BECERN [O-]c1c(F)cccc1C[NH2+]CCCCF ZINC000308977772 631782325 /nfs/dbraw/zinc/78/23/25/631782325.db2.gz JCGAHXXWNFIHLV-UHFFFAOYSA-N 0 0 215.243 2.371 10 10 BECERN CCC[C@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000238244898 632075928 /nfs/dbraw/zinc/07/59/28/632075928.db2.gz RPVUAIORJVCMCL-VIFPVBQESA-N 0 0 201.216 2.470 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1nccs1 ZINC000165155823 640540564 /nfs/dbraw/zinc/54/05/64/640540564.db2.gz JAXFLSNVDKJDSD-UHFFFAOYSA-N 0 0 238.287 2.278 10 10 BECERN COC1CC([NH2+][C@H](C)c2ccc(F)cc2[O-])C1 ZINC000230673191 641079578 /nfs/dbraw/zinc/07/95/78/641079578.db2.gz FTAUZNQHTQEXGB-MFAVDMRSSA-N 0 0 239.290 2.359 10 10 BECERN CC(C)[C@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000238172167 642791854 /nfs/dbraw/zinc/79/18/54/642791854.db2.gz XRBHBTILUBARAH-VIFPVBQESA-N 0 0 201.216 2.326 10 10 BECERN CCc1nnc(CSc2nccs2)n1C ZINC000194696582 644339520 /nfs/dbraw/zinc/33/95/20/644339520.db2.gz LJNUOTUFRJWYQZ-UHFFFAOYSA-N 0 0 240.357 2.126 10 10 BECERN C[C@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708389456 712191859 /nfs/dbraw/zinc/19/18/59/712191859.db2.gz KURCDQDUBXKZMK-WKEGUHRASA-N 0 0 213.227 2.168 10 10 BECERN COC[C@H]1C[C@@H]([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000714443795 712489428 /nfs/dbraw/zinc/48/94/28/712489428.db2.gz RBAFNZXNIAGCBL-JGZJWPJOSA-N 0 0 239.290 2.046 10 10 BECERN [O-]c1c(F)cccc1C[NH2+][C@H]1CC12CC2 ZINC000715256298 712514968 /nfs/dbraw/zinc/51/49/68/712514968.db2.gz OFRHMHZPNCTWKR-JTQLQIEISA-N 0 0 207.248 2.173 10 10 BECERN Cc1cc(N2C(=O)CCCCC2=O)ccc1N ZINC000043570051 178111705 /nfs/dbraw/zinc/11/17/05/178111705.db2.gz SBOPNQONINHKCQ-UHFFFAOYSA-N 0 0 232.283 2.011 10 10 BECERN Cc1cc(Oc2ccc(N)cc2)nc(C)n1 ZINC000037996384 178214484 /nfs/dbraw/zinc/21/44/84/178214484.db2.gz QKTOMNNAMZKTSH-UHFFFAOYSA-N 0 0 215.256 2.468 10 10 BECERN COc1ccc(Cl)c([O-])c1[C@@H]1CCC[NH2+]1 ZINC000308949351 342877795 /nfs/dbraw/zinc/87/77/95/342877795.db2.gz HAPZUOHZVXXDCS-QMMMGPOBSA-N 0 0 227.691 2.479 10 10 BECERN ON[C@H](c1cc(F)ccc1O)C(F)(F)F ZINC000308998840 342879818 /nfs/dbraw/zinc/87/98/18/342879818.db2.gz YKEQXIKVWULMHJ-SSDOTTSWSA-N 0 0 225.141 2.114 10 10 BECERN CCCC[C@H](NO)c1ccc(O)cc1O ZINC000308758710 346909319 /nfs/dbraw/zinc/90/93/19/346909319.db2.gz FHEKBZSCDBHPGS-JTQLQIEISA-N 0 0 211.261 2.308 10 10 BECERN CCCC[C@H](NO)c1ccc(O)c(O)c1 ZINC000308759336 346910493 /nfs/dbraw/zinc/91/04/93/346910493.db2.gz HJJPDOYFOZSMNC-VIFPVBQESA-N 0 0 211.261 2.308 10 10 BECERN CCC[C@@H]([NH3+])c1c([O-])c([N+](=O)[O-])ccc1F ZINC000309342071 343303842 /nfs/dbraw/zinc/30/38/42/343303842.db2.gz GKTRWDBGQGNGNN-SSDOTTSWSA-N 0 0 228.223 2.239 10 10 BECERN Nc1ccc(Nc2ncccc2O)cc1 ZINC000039122319 343385794 /nfs/dbraw/zinc/38/57/94/343385794.db2.gz NFWMSYLRSDYZGE-UHFFFAOYSA-N 0 0 201.229 2.113 10 10 BECERN CN(c1ccc(N)cc1)[C@@H]1CCSC1 ZINC000037174396 343778286 /nfs/dbraw/zinc/77/82/86/343778286.db2.gz RRBHVWBDBYUDIM-LLVKDONJSA-N 0 0 208.330 2.211 10 10 BECERN Nc1ccc(N2CCC[C@@H](CF)C2)cc1 ZINC000409428007 343802704 /nfs/dbraw/zinc/80/27/04/343802704.db2.gz LRLGMOFOMRSVHN-JTQLQIEISA-N 0 0 208.280 2.455 10 10 BECERN Nc1ccc(N2CCOC[C@@H]3CCC[C@H]32)cc1 ZINC000409427801 343801612 /nfs/dbraw/zinc/80/16/12/343801612.db2.gz KZVDKKUTAOIZRN-SMDDNHRTSA-N 0 0 232.327 2.274 10 10 BECERN CCc1[nH]nc(-c2cnccn2)c1CN=[N+]=[N-] ZINC000409439914 343853513 /nfs/dbraw/zinc/85/35/13/343853513.db2.gz KVAKAIMXWOTGEH-UHFFFAOYSA-N 0 0 229.247 2.239 10 10 BECERN Nc1ccc(N2CC[C@@]3(C2)CCCCO3)cc1 ZINC000409433632 343829623 /nfs/dbraw/zinc/82/96/23/343829623.db2.gz YRYNAMMHCUVLAK-CQSZACIVSA-N 0 0 232.327 2.418 10 10 BECERN Nc1ccc(CSc2ncc[nH]2)cc1 ZINC000236364127 344357706 /nfs/dbraw/zinc/35/77/06/344357706.db2.gz RGKJPBGAHMSSGG-UHFFFAOYSA-N 0 0 205.286 2.284 10 10 BECERN CCC[C@H]([NH3+])c1ccc(F)c(F)c1[O-] ZINC000238247049 344997816 /nfs/dbraw/zinc/99/78/16/344997816.db2.gz FOVBENHKCDFRNC-QMMMGPOBSA-N 0 0 201.216 2.470 10 10 BECERN Nc1cc(Sc2nccs2)ccn1 ZINC000227673880 345263878 /nfs/dbraw/zinc/26/38/78/345263878.db2.gz PAJFZYRELUYXPY-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN O=C(C(=O)c1ccnc(F)c1)c1ccc(F)cc1 ZINC000140380445 345808600 /nfs/dbraw/zinc/80/86/00/345808600.db2.gz ICNMCLLFHMCIIO-UHFFFAOYSA-N 0 0 247.200 2.425 10 10 BECERN Oc1cccc(CC[C@@H](O)c2ccccn2)c1O ZINC000135807765 345790435 /nfs/dbraw/zinc/79/04/35/345790435.db2.gz ICYYBBDIKVGQTR-GFCCVEGCSA-N 0 0 245.278 2.159 10 10 BECERN Oc1cccc(CC[C@H](O)c2ccccn2)c1O ZINC000135807806 345790750 /nfs/dbraw/zinc/79/07/50/345790750.db2.gz ICYYBBDIKVGQTR-LBPRGKRZSA-N 0 0 245.278 2.159 10 10 BECERN Cc1cccc(C(=O)c2ccc(O)c(O)c2)n1 ZINC000039111182 179027027 /nfs/dbraw/zinc/02/70/27/179027027.db2.gz CWUAAJFTQKQAKI-UHFFFAOYSA-N 0 0 229.235 2.032 10 10 BECERN CCCCC(=O)NCc1ccc2c(c1)CCN2C ZINC000169810215 168621263 /nfs/dbraw/zinc/62/12/63/168621263.db2.gz NLXRCSHZPUMLCS-UHFFFAOYSA-N 0 0 246.354 2.485 10 10 BECERN [O-]c1c(F)ccc(Cl)c1[C@@H]1CC[NH2+]1 ZINC000306843851 351157038 /nfs/dbraw/zinc/15/70/38/351157038.db2.gz DMINKILFVNDGEX-ZETCQYMHSA-N 0 0 201.628 2.219 10 10 BECERN COc1ccc(Cl)c([O-])c1[C@H]1CC[NH2+]1 ZINC000307347527 352102963 /nfs/dbraw/zinc/10/29/63/352102963.db2.gz QGVOGVHYZFWINI-SSDOTTSWSA-N 0 0 213.664 2.089 10 10 BECERN [O-]c1c(Cl)c(F)ccc1[C@@H]1CC[NH2+]1 ZINC000307414674 353075340 /nfs/dbraw/zinc/07/53/40/353075340.db2.gz MAAWWPPGEAEAOT-ZETCQYMHSA-N 0 0 201.628 2.219 10 10 BECERN COc1ccc(CNc2cccnc2)c(O)c1 ZINC000040905610 188118595 /nfs/dbraw/zinc/11/85/95/188118595.db2.gz VTXAILLPWHIAPB-UHFFFAOYSA-N 0 0 230.267 2.408 10 10 BECERN CC1(C)C[C@H]1NC(=O)Nc1ccc(N)cc1 ZINC000045138081 188123825 /nfs/dbraw/zinc/12/38/25/188123825.db2.gz PKFRYICDRRYACI-SNVBAGLBSA-N 0 0 219.288 2.189 10 10 BECERN CC(=O)C(=O)c1cccc(Br)c1 ZINC000057517548 188127196 /nfs/dbraw/zinc/12/71/96/188127196.db2.gz NSGHAZGFYFWUJK-UHFFFAOYSA-N 0 0 227.057 2.221 10 10 BECERN CN(C)c1ccc(OC2CC2)c(C=O)c1 ZINC000095741343 188147217 /nfs/dbraw/zinc/14/72/17/188147217.db2.gz JTECWHJZWJRTEN-UHFFFAOYSA-N 0 0 205.257 2.106 10 10 BECERN N#CN/N=N/c1nc2ccccc2s1 ZINC000027586851 181052710 /nfs/dbraw/zinc/05/27/10/181052710.db2.gz IJNSEGGVSGMDJQ-UHFFFAOYSA-N 0 0 203.230 2.366 10 10 BECERN C[NH2+][C@@H](C)c1ccc(Br)cc1[O-] ZINC000169006880 358009113 /nfs/dbraw/zinc/00/91/13/358009113.db2.gz JAJDDCZVQADUGU-LURJTMIESA-N 0 0 230.105 2.435 10 10 BECERN CSC(=S)N1N[C@]1(C)c1ccccc1O ZINC000584650720 358305082 /nfs/dbraw/zinc/30/50/82/358305082.db2.gz GQVBEFLHJCRIPE-NUHJPDEHSA-N 0 0 240.353 2.033 10 10 BECERN Cc1nc(Sc2ncc(Cl)s2)n[nH]1 ZINC000060216190 368262076 /nfs/dbraw/zinc/26/20/76/368262076.db2.gz PHGMXZPXOHHPKX-UHFFFAOYSA-N 0 0 232.721 2.374 10 10 BECERN Nc1ccc(Sc2nccs2)nc1 ZINC000040676428 181725659 /nfs/dbraw/zinc/72/56/59/181725659.db2.gz URWKFOFCTSOTDW-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN C[C@@H](c1cc(Cl)ccc1O)N1CCOCC1 ZINC000132450225 371826956 /nfs/dbraw/zinc/82/69/56/371826956.db2.gz KIVUCQKNYPFMPA-VIFPVBQESA-N 0 0 241.718 2.439 10 10 BECERN Nc1cnccc1Sc1nccs1 ZINC000040676443 373592744 /nfs/dbraw/zinc/59/27/44/373592744.db2.gz PSKLDXFNQJRPIQ-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN CC(C)(C)[S@@](=O)Cc1ccc(N)cc1 ZINC000040966114 373968965 /nfs/dbraw/zinc/96/89/65/373968965.db2.gz HPUZLXOUQZDHND-CQSZACIVSA-N 0 0 211.330 2.316 10 10 BECERN CCCN(C(=O)[C@H]1CCCO1)c1ccc(N)cc1 ZINC000063115148 169046138 /nfs/dbraw/zinc/04/61/38/169046138.db2.gz RLEBRGXOYDUUEP-CYBMUJFWSA-N 0 0 248.326 2.191 10 10 BECERN Oc1ccc(NCc2cccc(O)c2O)cc1 ZINC000041117526 183276253 /nfs/dbraw/zinc/27/62/53/183276253.db2.gz NGMCCSAOOHXGHO-UHFFFAOYSA-N 0 0 231.251 2.416 10 10 BECERN CC(C)=CCc1cc(CO)cc(O)c1O ZINC000014490420 383993932 /nfs/dbraw/zinc/99/39/32/383993932.db2.gz IGPVDMRGJYQIFC-UHFFFAOYSA-N 0 0 208.257 2.099 10 10 BECERN CCCCCOC(=O)c1cc(O)c(O)c(O)c1 ZINC000005973246 384141032 /nfs/dbraw/zinc/14/10/32/384141032.db2.gz IIOADSXXVWNOSC-UHFFFAOYSA-N 0 0 240.255 2.150 10 10 biogenic,in-vitro BECERN C[C@H]([NH2+][C@@H]1CCO[C@H]1C)c1ccc(F)cc1[O-] ZINC000134244359 384342555 /nfs/dbraw/zinc/34/25/55/384342555.db2.gz LQJIWESCDUDXCT-HOTUBEGUSA-N 0 0 239.290 2.359 10 10 BECERN C[C@@H](O)CC[NH2+][C@H](C)c1cc(Cl)ccc1O ZINC000134921180 384400154 /nfs/dbraw/zinc/40/01/54/384400154.db2.gz WJHNIIDFZPNJHZ-RKDXNWHRSA-N 0 0 243.734 2.467 10 10 BECERN CC[C@H](NC(=O)c1cccc(O)c1O)C(C)C ZINC000126300563 384786228 /nfs/dbraw/zinc/78/62/28/384786228.db2.gz MFKVURKSMYZJSJ-JTQLQIEISA-N 0 0 237.299 2.262 10 10 BECERN C[C@@H](NC(=O)c1cccc(O)c1O)C1CCCC1 ZINC000126429939 384799148 /nfs/dbraw/zinc/79/91/48/384799148.db2.gz LJPYJOJKJIYYRI-SECBINFHSA-N 0 0 249.310 2.406 10 10 BECERN C[C@H](NC(=O)c1cccc(O)c1O)C1CCCC1 ZINC000126429681 384799961 /nfs/dbraw/zinc/79/99/61/384799961.db2.gz LJPYJOJKJIYYRI-VIFPVBQESA-N 0 0 249.310 2.406 10 10 BECERN Cc1ccc(O)c(C[N@H+]2C[C@H](C)[C@H](N(C)C)C2)c1 ZINC000131460863 385338407 /nfs/dbraw/zinc/33/84/07/385338407.db2.gz UZMDIQFLHZXZGU-GXTWGEPZSA-N 0 0 248.370 2.083 10 10 BECERN Nc1ncccc1OCc1ccsc1 ZINC000036866764 385587587 /nfs/dbraw/zinc/58/75/87/385587587.db2.gz PNJCNXVZVFBXMM-UHFFFAOYSA-N 0 0 206.270 2.304 10 10 BECERN Cc1nc(N)c(N=Nc2ccccc2)c(N)n1 ZINC000263593366 385984234 /nfs/dbraw/zinc/98/42/34/385984234.db2.gz BEFUMGOCHNLNSU-UHFFFAOYSA-N 0 0 228.259 2.365 10 10 BECERN CC(C)(C)c1csc(-c2c[nH]nc2N)n1 ZINC000008699900 388670508 /nfs/dbraw/zinc/67/05/08/388670508.db2.gz UFHOFZIOXPEDAR-UHFFFAOYSA-N 0 0 222.317 2.413 10 10 BECERN CCO[C@@H]1CCCN(c2ccc(N)cc2)C1 ZINC000058950019 132368628 /nfs/dbraw/zinc/36/86/28/132368628.db2.gz KXRBYJBEXKHCIS-CYBMUJFWSA-N 0 0 220.316 2.274 10 10 BECERN COc1cccc(C(=O)C(=O)c2ccncc2)c1 ZINC000060202939 398048954 /nfs/dbraw/zinc/04/89/54/398048954.db2.gz COCSKSMVQKNWMX-UHFFFAOYSA-N 0 0 241.246 2.156 10 10 BECERN CC(C)OCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000083369424 167223951 /nfs/dbraw/zinc/22/39/51/167223951.db2.gz ZAWWCAYXENAHER-UHFFFAOYSA-N 0 0 241.306 2.436 10 10 BECERN CC1([NH2+]Cc2cccc(F)c2[O-])CCOCC1 ZINC000166141177 168064704 /nfs/dbraw/zinc/06/47/04/168064704.db2.gz AFTVETOUAKVSKE-UHFFFAOYSA-N 0 0 239.290 2.190 10 10 BECERN CCC(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035365861 168214358 /nfs/dbraw/zinc/21/43/58/168214358.db2.gz JWYPHWLLQOGUQR-UHFFFAOYSA-N 0 0 218.300 2.170 10 10 BECERN CCN(Cc1ccc(N)cc1)C(=O)[C@H]1C[C@@H]1C ZINC000035361183 169906733 /nfs/dbraw/zinc/90/67/33/169906733.db2.gz DIOZADIVQQXBGZ-GWCFXTLKSA-N 0 0 232.327 2.273 10 10 BECERN CC[C@@H](C)C(=O)N(C)Cc1ccc(N)cc1 ZINC000035360167 170676461 /nfs/dbraw/zinc/67/64/61/170676461.db2.gz DMDHEQZVWRPMPZ-SNVBAGLBSA-N 0 0 220.316 2.273 10 10 BECERN CN(C(=O)NC(C)(C)C)c1ccc(N)cc1 ZINC000020374321 172318708 /nfs/dbraw/zinc/31/87/08/172318708.db2.gz APQUJOKCDZGABC-UHFFFAOYSA-N 0 0 221.304 2.213 10 10 BECERN COc1ccc(O)c([C@H](C)Nc2cn[nH]c2)c1 ZINC000035763859 175159798 /nfs/dbraw/zinc/15/97/98/175159798.db2.gz BVYQWSWBFSYTQU-QMMMGPOBSA-N 0 0 233.271 2.297 10 10 BECERN COc1ccc2nc(/N=N/NC#N)sc2c1 ZINC000027586929 175226772 /nfs/dbraw/zinc/22/67/72/175226772.db2.gz IOBPQALJKZXRSU-UHFFFAOYSA-N 0 0 233.256 2.374 10 10 BECERN C[C@H](OC(C)(C)C)C(=O)Nc1ccc(N)cc1 ZINC000020507521 177020509 /nfs/dbraw/zinc/02/05/09/177020509.db2.gz TWLXKPUJINLYNR-VIFPVBQESA-N 0 0 236.315 2.411 10 10 BECERN C[C@H](c1ccccc1O)N(C)C(=O)[C@H]1CCCO1 ZINC000038089487 177042677 /nfs/dbraw/zinc/04/26/77/177042677.db2.gz ZECFRHBYMYEELT-ZWNOBZJWSA-N 0 0 249.310 2.091 10 10 BECERN CCOc1ccc(N2CCC(=O)CC2)cc1 ZINC000019427139 535734910 /nfs/dbraw/zinc/73/49/10/535734910.db2.gz XUHZOGNFPFAGGX-UHFFFAOYSA-N 0 0 219.284 2.255 10 10 BECERN COc1ccc(N2CCC(=O)[C@@H](C)C2)cc1F ZINC000049693725 536667774 /nfs/dbraw/zinc/66/77/74/536667774.db2.gz LEJBVGLJPGMPFR-VIFPVBQESA-N 0 0 237.274 2.250 10 10 BECERN Oc1ccc(-c2ccc(O)c(O)c2)c(O)c1 ZINC000013377067 560215547 /nfs/dbraw/zinc/21/55/47/560215547.db2.gz GHPSCBAZRWEYJT-UHFFFAOYSA-N 0 0 218.208 2.176 10 10 biogenic,in-vitro BECERN CC(C)[C@H]1CCN(C(=O)c2cccc(O)c2O)C1 ZINC000126538807 590334615 /nfs/dbraw/zinc/33/46/15/590334615.db2.gz BYMWRMJYMJUPHO-JTQLQIEISA-N 0 0 249.310 2.216 10 10 BECERN CC(C)[C@H]1CCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000135286637 592003150 /nfs/dbraw/zinc/00/31/50/592003150.db2.gz ZBWHWGVPEHIMRY-ZDUSSCGKSA-N 0 0 246.354 2.316 10 10 BECERN CO[C@@H](C)Cn1ccc2cc(N)ccc21 ZINC000167138746 640704120 /nfs/dbraw/zinc/70/41/20/640704120.db2.gz VCTXDOZRVISLPY-VIFPVBQESA-N 0 0 204.273 2.258 10 10 BECERN CCn1c(C)nnc1CSc1nccs1 ZINC000194696623 644338791 /nfs/dbraw/zinc/33/87/91/644338791.db2.gz BUKKZQGQSSIBTF-UHFFFAOYSA-N 0 0 240.357 2.355 10 10 BECERN C[C@H](F)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000705683677 712134293 /nfs/dbraw/zinc/13/42/93/712134293.db2.gz ASLHEYPYTDVECK-QMMMGPOBSA-N 0 0 215.243 2.369 10 10 BECERN Oc1ccc(/C=C/Br)c(O)c1O ZINC000685963763 538910661 /nfs/dbraw/zinc/91/06/61/538910661.db2.gz FFFYMXCQFQFHAX-ONEGZZNKSA-N 0 0 231.045 2.169 10 10 BECERN Nc1ccc(Cc2ccc3c(c2)CC(=O)N3)cc1 ZINC000147720377 343379240 /nfs/dbraw/zinc/37/92/40/343379240.db2.gz RAOOQYQSMJUDKV-UHFFFAOYSA-N 0 0 238.290 2.354 10 10 BECERN CCOC[C@H]1CN(c2ccc(N)cc2)C[C@@H]1C ZINC000409425280 343818776 /nfs/dbraw/zinc/81/87/76/343818776.db2.gz AFGGRYMYJMBXNR-NWDGAFQWSA-N 0 0 234.343 2.378 10 10 BECERN C[C@@H](O)[C@H]1CCCCN1c1ccc(N)cc1 ZINC000409425647 343819754 /nfs/dbraw/zinc/81/97/54/343819754.db2.gz GHUBOXZWQCLXTG-ZWNOBZJWSA-N 0 0 220.316 2.009 10 10 BECERN Nc1ccc(N2CC[C@]3(C2)CCCCO3)cc1 ZINC000409433624 343829788 /nfs/dbraw/zinc/82/97/88/343829788.db2.gz YRYNAMMHCUVLAK-AWEZNQCLSA-N 0 0 232.327 2.418 10 10 BECERN CCC[C@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1O ZINC000309547925 344208913 /nfs/dbraw/zinc/20/89/13/344208913.db2.gz JWSOYUQACFMTQP-VIFPVBQESA-N 0 0 227.235 2.029 10 10 BECERN Cc1ccc(O)c(CNc2ccc(=O)n(C)c2)c1 ZINC000071408162 178799569 /nfs/dbraw/zinc/79/95/69/178799569.db2.gz MPKBTHNZXJIYRT-UHFFFAOYSA-N 0 0 244.294 2.011 10 10 BECERN Cc1ccc(C(=O)C(=O)c2ccncc2)cc1 ZINC000140352906 345853965 /nfs/dbraw/zinc/85/39/65/345853965.db2.gz JCAUIGNOMJPMMJ-UHFFFAOYSA-N 0 0 225.247 2.456 10 10 BECERN Nc1ccc(CC(=O)c2ccsn2)cc1 ZINC000306681983 350838686 /nfs/dbraw/zinc/83/86/86/350838686.db2.gz PNFPNCZSRNXFOY-UHFFFAOYSA-N 0 0 218.281 2.151 10 10 BECERN [NH3+][C@H](CF)c1ccc(F)c(Cl)c1[O-] ZINC000306695408 350846565 /nfs/dbraw/zinc/84/65/65/350846565.db2.gz WAVLDCFJHYBTGO-ZCFIWIBFSA-N 0 0 207.607 2.154 10 10 BECERN c1coc([C@H]2CNc3ccccc3N2)n1 ZINC000616681132 351248136 /nfs/dbraw/zinc/24/81/36/351248136.db2.gz SIUFMLCJLHZJSK-SNVBAGLBSA-N 0 0 201.229 2.253 10 10 BECERN Cc1ccoc1C(=O)N(C)c1ccc(N)cc1 ZINC000034939048 351354703 /nfs/dbraw/zinc/35/47/03/351354703.db2.gz PXRRDYUMRXSYAB-UHFFFAOYSA-N 0 0 230.267 2.447 10 10 BECERN CC(C)Cc1nc(COc2ccc(N)cc2)no1 ZINC000038055559 187772646 /nfs/dbraw/zinc/77/26/46/187772646.db2.gz BNBHPZCEYHHPSB-UHFFFAOYSA-N 0 0 247.298 2.429 10 10 BECERN Cc1cccc(C(=O)Nc2ccc(N)cc2)n1 ZINC000022171781 188109134 /nfs/dbraw/zinc/10/91/34/188109134.db2.gz WKQLXMBNXMYWSG-UHFFFAOYSA-N 0 0 227.267 2.225 10 10 BECERN COc1ccc(CNCC(F)(F)F)c(O)c1 ZINC000040905577 188117817 /nfs/dbraw/zinc/11/78/17/188117817.db2.gz JITUNNHBLNXWFC-UHFFFAOYSA-N 0 0 235.205 2.053 10 10 BECERN CN(C)c1ccc(OCC2CC2)cc1O ZINC000095712026 188146889 /nfs/dbraw/zinc/14/68/89/188146889.db2.gz NTQJBLPSTRGNPZ-UHFFFAOYSA-N 0 0 207.273 2.247 10 10 BECERN CC(=O)Nc1ccc(Nc2ccc(N)cn2)cc1 ZINC000006855303 188225639 /nfs/dbraw/zinc/22/56/39/188225639.db2.gz SNLGUAFEEPBUBE-UHFFFAOYSA-N 0 0 242.282 2.366 10 10 BECERN CC(C)(C)OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000040934323 188503262 /nfs/dbraw/zinc/50/32/62/188503262.db2.gz XPTOEJIWXDVJRT-FNORWQNLSA-N 0 0 236.267 2.453 10 10 BECERN CC(C)(C)[S@@](=O)CCc1ccc(N)cc1 ZINC000040966842 188503675 /nfs/dbraw/zinc/50/36/75/188503675.db2.gz VZKGQIAYWPCLGD-OAHLLOKOSA-N 0 0 225.357 2.359 10 10 BECERN CCCC[S@](=O)Cc1ccc(O)c(O)c1 ZINC000584635747 358319946 /nfs/dbraw/zinc/31/99/46/358319946.db2.gz OQCQCLFYIFYRTH-HNNXBMFYSA-N 0 0 228.313 2.147 10 10 BECERN Nc1ccc(C(=O)c2cccc3c2NCC3)cc1 ZINC000089210630 181703391 /nfs/dbraw/zinc/70/33/91/181703391.db2.gz KRZCPEMAZACJIL-UHFFFAOYSA-N 0 0 238.290 2.468 10 10 BECERN [O-]c1cc(F)cc(F)c1[C@@H]1CCCC[NH2+]1 ZINC000215656555 371608716 /nfs/dbraw/zinc/60/87/16/371608716.db2.gz CKWANVDKGSGDQQ-VIFPVBQESA-N 0 0 213.227 2.485 10 10 BECERN CCCN(C(=O)CCOC)c1ccc(N)cc1 ZINC000063115361 169042297 /nfs/dbraw/zinc/04/22/97/169042297.db2.gz NUSUQKFIYXSVHR-UHFFFAOYSA-N 0 0 236.315 2.048 10 10 BECERN CCCN(CC(=O)NC(C)C)c1ccc(N)cc1 ZINC000063116034 169093689 /nfs/dbraw/zinc/09/36/89/169093689.db2.gz GBTZTUBOKOHCEN-UHFFFAOYSA-N 0 0 249.358 2.010 10 10 BECERN [O-]c1c(Br)cccc1C[NH2+]C1CC1 ZINC000042411476 183252521 /nfs/dbraw/zinc/25/25/21/183252521.db2.gz QFZOGIVVQYWTHM-UHFFFAOYSA-N 0 0 242.116 2.407 10 10 BECERN Oc1ccc(CNc2ccccc2)c(O)c1O ZINC000083357838 183272090 /nfs/dbraw/zinc/27/20/90/183272090.db2.gz GOGXRPPFHOHDNJ-UHFFFAOYSA-N 0 0 231.251 2.416 10 10 BECERN Oc1ccc(CNc2ccccn2)c(O)c1 ZINC000019776922 183272098 /nfs/dbraw/zinc/27/20/98/183272098.db2.gz HWCKYGWCCDVGBP-UHFFFAOYSA-N 0 0 216.240 2.105 10 10 BECERN Oc1cccc(CNc2cccc(F)n2)c1O ZINC000083360650 183291744 /nfs/dbraw/zinc/29/17/44/183291744.db2.gz HSEMFOANYADBCW-UHFFFAOYSA-N 0 0 234.230 2.244 10 10 BECERN CCN(C(=O)[C@H]1CCCCO1)c1ccc(N)cc1 ZINC000063114264 169653323 /nfs/dbraw/zinc/65/33/23/169653323.db2.gz PRNZPMULCRAOOJ-CYBMUJFWSA-N 0 0 248.326 2.191 10 10 BECERN N[C@H](c1ccc2[nH]ccc2c1O)C(F)(F)F ZINC000072195018 384200749 /nfs/dbraw/zinc/20/07/49/384200749.db2.gz PJJPEKRAKBQNQG-SECBINFHSA-N 0 0 230.189 2.436 10 10 BECERN C[C@H]([NH2+][C@@H]1CCO[C@@H]1C)c1ccc(F)cc1[O-] ZINC000134244344 384344055 /nfs/dbraw/zinc/34/40/55/384344055.db2.gz LQJIWESCDUDXCT-YGOYTEALSA-N 0 0 239.290 2.359 10 10 BECERN C[C@@H](O)CC[NH2+][C@@H](C)c1cc(Cl)ccc1O ZINC000134921142 384399630 /nfs/dbraw/zinc/39/96/30/384399630.db2.gz WJHNIIDFZPNJHZ-BDAKNGLRSA-N 0 0 243.734 2.467 10 10 BECERN O=[N+]([O-])c1ccc2oc(C=S)nc2c1 ZINC000095933145 384412585 /nfs/dbraw/zinc/41/25/85/384412585.db2.gz MJALNKUMPILOAP-UHFFFAOYSA-N 0 0 208.198 2.084 10 10 BECERN Nc1ccc(N2CC[C@@H](C(F)F)C2)cc1 ZINC000409431045 385330517 /nfs/dbraw/zinc/33/05/17/385330517.db2.gz ROANBNRMEVBENG-MRVPVSSYSA-N 0 0 212.243 2.360 10 10 BECERN Nc1ccc(N2CCO[C@H]3CCCC[C@@H]32)cc1 ZINC000043424696 132353189 /nfs/dbraw/zinc/35/31/89/132353189.db2.gz IZNOPXKAYROGLW-KBPBESRZSA-N 0 0 232.327 2.417 10 10 BECERN C[C@H]1CC(=O)CCN1c1ccc2c(c1)OCCO2 ZINC000049708401 132356966 /nfs/dbraw/zinc/35/69/66/132356966.db2.gz OHIKPTYNHZNFGA-JTQLQIEISA-N 0 0 247.294 2.016 10 10 BECERN O=C1c2ccsc2C(=O)c2ccoc21 ZINC000211507295 398045633 /nfs/dbraw/zinc/04/56/33/398045633.db2.gz DOKKOTQAFGOORC-UHFFFAOYSA-N 0 0 204.206 2.117 10 10 BECERN NC(=O)[C@@H](c1ccc(O)c(O)c1)C1CCCCC1 ZINC000584594241 398077217 /nfs/dbraw/zinc/07/72/17/398077217.db2.gz ZQTNJNJXYUAACB-CYBMUJFWSA-N 0 0 249.310 2.247 10 10 BECERN CC(C)OCCOC(=O)Nc1ccc(N)cc1 ZINC000035408324 167246312 /nfs/dbraw/zinc/24/63/12/167246312.db2.gz YPBVKOPMGXWHJF-UHFFFAOYSA-N 0 0 238.287 2.242 10 10 BECERN CCOC(O)=C1SC(c2ccccc2)=NC1=O ZINC000100328651 170179067 /nfs/dbraw/zinc/17/90/67/170179067.db2.gz IWNAZVMFZGDCLB-FMIVXFBMSA-N 0 0 249.291 2.470 10 10 BECERN CCOC(=O)c1sc(C)c(C)c1O ZINC000045353641 170311236 /nfs/dbraw/zinc/31/12/36/170311236.db2.gz MTZFLGCXNXFYGO-UHFFFAOYSA-N 0 0 200.259 2.247 10 10 BECERN CC[C@H](C)CNC(=O)Nc1ccc(N)cc1 ZINC000054489078 171283819 /nfs/dbraw/zinc/28/38/19/171283819.db2.gz QGPHXZJGSNARMY-VIFPVBQESA-N 0 0 221.304 2.436 10 10 BECERN CC[C@H](C)NC(=O)[C@@H](C)N(C)c1ccc(N)cc1 ZINC000020422572 171330882 /nfs/dbraw/zinc/33/08/82/171330882.db2.gz DXLLQQPDIJNDLW-WDEREUQCSA-N 0 0 249.358 2.008 10 10 BECERN CC[C@H](C)O[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000048263572 171355238 /nfs/dbraw/zinc/35/52/38/171355238.db2.gz RHRLPVQLHJOVBS-UWVGGRQHSA-N 0 0 236.315 2.411 10 10 BECERN CN(C(=O)c1ccco1)c1ccc(N)cc1 ZINC000034939062 172344193 /nfs/dbraw/zinc/34/41/93/172344193.db2.gz QKDOJVMCBSLTPF-UHFFFAOYSA-N 0 0 216.240 2.138 10 10 BECERN CN(C(=O)c1cscn1)c1ccc(N)cc1 ZINC000062353309 172347247 /nfs/dbraw/zinc/34/72/47/172347247.db2.gz ZWWJKQKDPNWMCW-UHFFFAOYSA-N 0 0 233.296 2.002 10 10 BECERN CN(CC(F)(F)F)c1ccc(N)cc1 ZINC000020374418 172630614 /nfs/dbraw/zinc/63/06/14/172630614.db2.gz XGNGXJOYQBJMMR-UHFFFAOYSA-N 0 0 204.195 2.267 10 10 BECERN COc1ccc(O)c(CNc2cccnc2)c1 ZINC000020086174 175159440 /nfs/dbraw/zinc/15/94/40/175159440.db2.gz YUBZVRFUTBWLGG-UHFFFAOYSA-N 0 0 230.267 2.408 10 10 BECERN COc1ccc2c(c1)CCN2Cc1csnn1 ZINC000127779347 175208799 /nfs/dbraw/zinc/20/87/99/175208799.db2.gz QGDGTOZVNKUGHJ-UHFFFAOYSA-N 0 0 247.323 2.109 10 10 BECERN COc1cccc(OC)c1Oc1ccc(N)cn1 ZINC000022218457 175282929 /nfs/dbraw/zinc/28/29/29/175282929.db2.gz MOOAJPWJZKAVQN-UHFFFAOYSA-N 0 0 246.266 2.473 10 10 BECERN C[C@@H](c1ccc(N(C)C)cc1)n1nccc1N ZINC000037902534 176016218 /nfs/dbraw/zinc/01/62/18/176016218.db2.gz GNOAAWVKZOWXCK-JTQLQIEISA-N 0 0 230.315 2.141 10 10 BECERN C[C@@H](c1ccccc1O)[NH+]1CCC(C(=O)[O-])CC1 ZINC000022011126 176026433 /nfs/dbraw/zinc/02/64/33/176026433.db2.gz AAPARIIKTXAZIK-JTQLQIEISA-N 0 0 249.310 2.250 10 10 BECERN C[C@@H]1CCCN(C(=O)CCc2ccc(N)cc2)C1 ZINC000020186678 176091771 /nfs/dbraw/zinc/09/17/71/176091771.db2.gz JHFNHVKJDDCGHI-GFCCVEGCSA-N 0 0 246.354 2.460 10 10 BECERN C[C@H]([NH2+][C@H]1CCO[C@H]1C)c1ccc(F)cc1[O-] ZINC000134244397 176924934 /nfs/dbraw/zinc/92/49/34/176924934.db2.gz LQJIWESCDUDXCT-AUTRQRHGSA-N 0 0 239.290 2.359 10 10 BECERN C[C@H](c1ccccc1O)N(C)C(=O)[C@@H]1CCCO1 ZINC000038089485 177042399 /nfs/dbraw/zinc/04/23/99/177042399.db2.gz ZECFRHBYMYEELT-MFKMUULPSA-N 0 0 249.310 2.091 10 10 BECERN C[C@H]1CCCN1c1cc2c(cc1N)OCCO2 ZINC000037910234 177111507 /nfs/dbraw/zinc/11/15/07/177111507.db2.gz IQTSJROZXGJTFU-VIFPVBQESA-N 0 0 234.299 2.029 10 10 BECERN CCOC1CCN(c2ccc(N)cc2)CC1 ZINC000020267245 535399122 /nfs/dbraw/zinc/39/91/22/535399122.db2.gz KYSPCCNCSCIHKB-UHFFFAOYSA-N 0 0 220.316 2.274 10 10 BECERN CC(C)[C@H](C)CNC(=O)c1cccc(O)c1O ZINC000126444177 590309171 /nfs/dbraw/zinc/30/91/71/590309171.db2.gz FQBQBVHPXMYQSS-SECBINFHSA-N 0 0 237.299 2.120 10 10 BECERN CO[C@H](C)Cn1ccc2cc(N)ccc21 ZINC000167138869 640703561 /nfs/dbraw/zinc/70/35/61/640703561.db2.gz VCTXDOZRVISLPY-SECBINFHSA-N 0 0 204.273 2.258 10 10 BECERN CC(C)[C@@H]([NH3+])c1cc(F)cc(F)c1[O-] ZINC000238791539 642837669 /nfs/dbraw/zinc/83/76/69/642837669.db2.gz XRBHBTILUBARAH-SECBINFHSA-N 0 0 201.216 2.326 10 10 BECERN [O-]c1c(F)cccc1C[N@@H+]1CC[C@H](CF)C1 ZINC000711494280 712306334 /nfs/dbraw/zinc/30/63/34/712306334.db2.gz YUZXXWPMDFKSAD-SECBINFHSA-N 0 0 227.254 2.323 10 10 BECERN Cc1cc(NC(=O)Cc2ccc(N)cc2)ccn1 ZINC000082698012 178134725 /nfs/dbraw/zinc/13/47/25/178134725.db2.gz LFTFKQWJNIZTDR-UHFFFAOYSA-N 0 0 241.294 2.153 10 10 BECERN Cc1cc(O)c(O)c(Br)c1C ZINC000039236433 178197653 /nfs/dbraw/zinc/19/76/53/178197653.db2.gz INITZNGCCVPPHI-UHFFFAOYSA-N 0 0 217.062 2.477 10 10 BECERN Cc1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000026148457 178293526 /nfs/dbraw/zinc/29/35/26/178293526.db2.gz XUZHFXXIFCAROU-UHFFFAOYSA-N 0 0 212.204 2.363 10 10 BECERN Cc1ccc(C(=O)N(C)c2ccc(N)cc2)cn1 ZINC000020374087 178380641 /nfs/dbraw/zinc/38/06/41/178380641.db2.gz VSMISTMVANXGBG-UHFFFAOYSA-N 0 0 241.294 2.249 10 10 BECERN Nc1ccc(OCCO[C@H]2CCCCO2)cc1 ZINC000118736068 343054151 /nfs/dbraw/zinc/05/41/51/343054151.db2.gz ZBBQZARKGJOUKD-ZDUSSCGKSA-N 0 0 237.299 2.191 10 10 BECERN [O-]c1c(Br)c(F)ccc1[C@@H]1CC[NH2+]1 ZINC000306666322 362022615 /nfs/dbraw/zinc/02/26/15/362022615.db2.gz ZGUHVJDRGPACPI-ZETCQYMHSA-N 0 0 246.079 2.328 10 10 BECERN CCC[C@H]([NH3+])c1cc(F)cc([N+](=O)[O-])c1[O-] ZINC000309342985 343304012 /nfs/dbraw/zinc/30/40/12/343304012.db2.gz HSPMPXMOEATCRR-QMMMGPOBSA-N 0 0 228.223 2.239 10 10 BECERN COC[C@H]1CC(F)(F)CN1c1ccc(N)cc1 ZINC000409431094 343809842 /nfs/dbraw/zinc/80/98/42/343809842.db2.gz JJGWXESCIBASCV-LLVKDONJSA-N 0 0 242.269 2.129 10 10 BECERN [N-]=[N+]=NCc1cc(-c2cccnc2)n[nH]1 ZINC000409442909 343865299 /nfs/dbraw/zinc/86/52/99/343865299.db2.gz CYKQXOUAOQNVCT-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN Cc1coc(Sc2ncc(N)s2)n1 ZINC000235951564 346175140 /nfs/dbraw/zinc/17/51/40/346175140.db2.gz HKCYTKYBBKEZNT-UHFFFAOYSA-N 0 0 213.287 2.173 10 10 BECERN Nc1ccc(OCc2cncs2)cc1 ZINC000159615094 350952365 /nfs/dbraw/zinc/95/23/65/350952365.db2.gz KWVHWSJNBDCRCK-UHFFFAOYSA-N 0 0 206.270 2.304 10 10 BECERN Nc1cc([C@H]2CNc3ccccc3N2)ccn1 ZINC000616679902 351246906 /nfs/dbraw/zinc/24/69/06/351246906.db2.gz HRMKVZLXJGGYJB-GFCCVEGCSA-N 0 0 226.283 2.073 10 10 BECERN Nc1cccc([C@H]2CNc3ccccc3N2)n1 ZINC000616680095 351247133 /nfs/dbraw/zinc/24/71/33/351247133.db2.gz JYWJEYLBZVSGPR-GFCCVEGCSA-N 0 0 226.283 2.243 10 10 BECERN Cc1nnc(NCc2cc(C)ccc2O)s1 ZINC000083362339 188142676 /nfs/dbraw/zinc/14/26/76/188142676.db2.gz RECDQEVPFRVHGR-UHFFFAOYSA-N 0 0 235.312 2.473 10 10 BECERN CC(=O)[C@@]1(/N=N/c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103186835 188150448 /nfs/dbraw/zinc/15/04/48/188150448.db2.gz SHMNJXDBFGZEHF-CLMBFONXSA-N 0 0 246.226 2.438 10 10 BECERN CN(C)c1ccc(OCC2CC2)c(O)c1 ZINC000095712024 188500267 /nfs/dbraw/zinc/50/02/67/188500267.db2.gz UDIZNSCPFYILBS-UHFFFAOYSA-N 0 0 207.273 2.247 10 10 BECERN [N-]=[N+]=NCc1ccc(-c2nc[nH]n2)cc1 ZINC000253563198 191304253 /nfs/dbraw/zinc/30/42/53/191304253.db2.gz FDMQGLNCYKVORW-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN C=C(F)c1ccc(N2CCOCC2)cc1 ZINC000584634264 358318220 /nfs/dbraw/zinc/31/82/20/358318220.db2.gz LJKMEALDIBXQNX-UHFFFAOYSA-N 0 0 207.248 2.463 10 10 BECERN COc1ccc(N2CCCC2)c(NC(C)=O)c1 ZINC000039150803 368404834 /nfs/dbraw/zinc/40/48/34/368404834.db2.gz ONEOVTHQGWHTEM-UHFFFAOYSA-N 0 0 234.299 2.254 10 10 BECERN Nc1ccc(N2C[C@H](C(F)(F)F)OC2=O)cc1 ZINC000071790299 181713928 /nfs/dbraw/zinc/71/39/28/181713928.db2.gz OGOANGJZMMUJJY-MRVPVSSYSA-N 0 0 246.188 2.156 10 10 BECERN Nc1ccc(N2C[C@@H](C(F)(F)F)OC2=O)cc1 ZINC000071790300 181714225 /nfs/dbraw/zinc/71/42/25/181714225.db2.gz OGOANGJZMMUJJY-QMMMGPOBSA-N 0 0 246.188 2.156 10 10 BECERN CCCCNC(=O)N(C)c1ccc(N)cc1 ZINC000020374318 168849050 /nfs/dbraw/zinc/84/90/50/168849050.db2.gz VOBGKNYIIOCJBZ-UHFFFAOYSA-N 0 0 221.304 2.215 10 10 BECERN CCCN(C(=O)[C@@H]1CCCO1)c1ccc(N)cc1 ZINC000063115146 169045124 /nfs/dbraw/zinc/04/51/24/169045124.db2.gz RLEBRGXOYDUUEP-ZDUSSCGKSA-N 0 0 248.326 2.191 10 10 BECERN OCc1ccc(-c2ccc(O)c(O)c2)cc1 ZINC000071792126 183162142 /nfs/dbraw/zinc/16/21/42/183162142.db2.gz YQIUMRGUPOKTSF-UHFFFAOYSA-N 0 0 216.236 2.257 10 10 BECERN CCCN(C(=O)c1ccon1)c1ccc(N)cc1 ZINC000063115421 169047965 /nfs/dbraw/zinc/04/79/65/169047965.db2.gz LCBFXSBPTRPCKO-UHFFFAOYSA-N 0 0 245.282 2.314 10 10 BECERN Oc1ccc(Cc2ccc(O)c(O)c2)cc1O ZINC000028979752 183271835 /nfs/dbraw/zinc/27/18/35/183271835.db2.gz GGOBECRWBXYXEY-UHFFFAOYSA-N 0 0 232.235 2.100 10 10 BECERN O=c1cc2[nH]c3ccccc3[nH]c-2cc1=O ZINC000014651235 183262948 /nfs/dbraw/zinc/26/29/48/183262948.db2.gz UVPLITJCYDVORW-UHFFFAOYSA-N 0 0 212.208 2.194 10 10 BECERN Oc1ccccc1CNc1nccc(Cl)n1 ZINC000083362850 183303627 /nfs/dbraw/zinc/30/36/27/183303627.db2.gz OCTAYNFIXOTKDI-UHFFFAOYSA-N 0 0 235.674 2.448 10 10 BECERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])[C@@H]1CCCO1 ZINC000158682344 384257579 /nfs/dbraw/zinc/25/75/79/384257579.db2.gz XZDYMRVGSCRTBO-CABZTGNLSA-N 0 0 239.290 2.188 10 10 BECERN Nc1ccc(Cc2nc(-c3ccco3)n[nH]2)cc1 ZINC000072236620 384842653 /nfs/dbraw/zinc/84/26/53/384842653.db2.gz FDCNTHMHRKGRRW-UHFFFAOYSA-N 0 0 240.266 2.238 10 10 BECERN CC(C)(C)OC(=O)c1cccc(O)c1O ZINC000158773617 384854208 /nfs/dbraw/zinc/85/42/08/384854208.db2.gz JUJYQMCNSQSNFL-UHFFFAOYSA-N 0 0 210.229 2.053 10 10 BECERN Cc1c(O)c(O)ccc1Br ZINC000033611223 385253564 /nfs/dbraw/zinc/25/35/64/385253564.db2.gz SSIOQROWLGWJAH-UHFFFAOYSA-N 0 0 203.035 2.169 10 10 BECERN CO[C@@H](C[NH2+]Cc1cccc(F)c1[O-])C(C)C ZINC000272360400 385428237 /nfs/dbraw/zinc/42/82/37/385428237.db2.gz FFITWOKENGUCEC-LBPRGKRZSA-N 0 0 241.306 2.292 10 10 BECERN CCC[C@H]1C[C@H]1NC(=O)c1cccc(O)c1O ZINC000229413029 387167293 /nfs/dbraw/zinc/16/72/93/387167293.db2.gz OIJGYGVJUIMPKN-WCBMZHEXSA-N 0 0 235.283 2.016 10 10 BECERN CSC[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000163175467 388258152 /nfs/dbraw/zinc/25/81/52/388258152.db2.gz YIFMEXIYWPEURP-MRVPVSSYSA-N 0 0 229.320 2.372 10 10 BECERN Nc1cc2c(cc1N1CCCCC1)CCC(=O)N2 ZINC000035060009 132337688 /nfs/dbraw/zinc/33/76/88/132337688.db2.gz LPNUZVYUQLECOB-UHFFFAOYSA-N 0 0 245.326 2.144 10 10 BECERN COc1cc2c(cc1OC)N(CC1CC1)CCN2 ZINC000057924475 132366945 /nfs/dbraw/zinc/36/69/45/132366945.db2.gz KEPLZRAGRABUFQ-UHFFFAOYSA-N 0 0 248.326 2.346 10 10 BECERN Cc1nnc(NCCc2ccc(N)cc2)s1 ZINC000083584742 135451098 /nfs/dbraw/zinc/45/10/98/135451098.db2.gz WTOOJWPOXQELPA-UHFFFAOYSA-N 0 0 234.328 2.083 10 10 BECERN CCc1nsc(NCCc2ccc(N)cc2)n1 ZINC000087642549 135509385 /nfs/dbraw/zinc/50/93/85/135509385.db2.gz DXKIPUULOHIODS-UHFFFAOYSA-N 0 0 248.355 2.337 10 10 BECERN NC(=O)[C@H](c1ccc(O)c(O)c1)C1CCCCC1 ZINC000584594243 398077161 /nfs/dbraw/zinc/07/71/61/398077161.db2.gz ZQTNJNJXYUAACB-ZDUSSCGKSA-N 0 0 249.310 2.247 10 10 BECERN CC(C)Oc1ccc(N2CC[C@H](CO)C2)cc1 ZINC000011892983 167295774 /nfs/dbraw/zinc/29/57/74/167295774.db2.gz GKNCSEKIKUYZOV-LBPRGKRZSA-N 0 0 235.327 2.292 10 10 BECERN CC(C)Oc1ccc(N2CC[C@@H](CO)C2)cc1 ZINC000011892979 167295937 /nfs/dbraw/zinc/29/59/37/167295937.db2.gz GKNCSEKIKUYZOV-GFCCVEGCSA-N 0 0 235.327 2.292 10 10 BECERN CC(C)[C@@H](CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226611762 167393841 /nfs/dbraw/zinc/39/38/41/167393841.db2.gz MXUZXZKFTZNPGN-GFCCVEGCSA-N 0 0 241.306 2.028 10 10 BECERN CC(C)n1cnnc1Cc1ccc(N)cc1 ZINC000054498212 167783781 /nfs/dbraw/zinc/78/37/81/167783781.db2.gz GUBVBZFIESUOGB-UHFFFAOYSA-N 0 0 216.288 2.032 10 10 BECERN CC1CCN(C(=O)CCc2ccc(N)cc2)CC1 ZINC000020186520 168170887 /nfs/dbraw/zinc/17/08/87/168170887.db2.gz HOZLGJYJTKQVNH-UHFFFAOYSA-N 0 0 246.354 2.460 10 10 BECERN CCOC(=O)[C@@H](C)Cc1ccc(N)cc1 ZINC000066325810 170246312 /nfs/dbraw/zinc/24/63/12/170246312.db2.gz ABSORGZZGNQXLE-VIFPVBQESA-N 0 0 207.273 2.011 10 10 BECERN CC[C@H](C)NC(=O)CN(CC)c1ccc(N)cc1 ZINC000063115001 171324203 /nfs/dbraw/zinc/32/42/03/171324203.db2.gz RXODBYAOXFCKRJ-NSHDSACASA-N 0 0 249.358 2.010 10 10 BECERN CC[C@H](C)OCCC(=O)Nc1ccc(N)cc1 ZINC000048263668 171355702 /nfs/dbraw/zinc/35/57/02/171355702.db2.gz LCLMUUCZHGOJLG-JTQLQIEISA-N 0 0 236.315 2.413 10 10 BECERN COc1cc2c(cc1OC)N1CCC[C@@H]1CCN2 ZINC000076692617 175024301 /nfs/dbraw/zinc/02/43/01/175024301.db2.gz ZTLTXZCNKWEONJ-SNVBAGLBSA-N 0 0 248.326 2.488 10 10 BECERN COc1ccc(C(=O)CN=[N+]=[N-])cc1F ZINC000108433349 175053450 /nfs/dbraw/zinc/05/34/50/175053450.db2.gz XXNXYEMYQZRAGU-UHFFFAOYSA-N 0 0 209.180 2.327 10 10 BECERN COc1ccc(N2CC[C@@H](CO)C2)cc1Cl ZINC000011892912 175139038 /nfs/dbraw/zinc/13/90/38/175139038.db2.gz KXYMPLURZSWHFH-SECBINFHSA-N 0 0 241.718 2.167 10 10 BECERN COc1ccc(O)c([C@@H](C)Nc2cnn(C)c2)c1 ZINC000035737710 175160310 /nfs/dbraw/zinc/16/03/10/175160310.db2.gz IODYHLCFUHGWDD-SECBINFHSA-N 0 0 247.298 2.307 10 10 BECERN COc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000014442973 175206318 /nfs/dbraw/zinc/20/63/18/175206318.db2.gz APLQXUAECQNQFE-UHFFFAOYSA-N 0 0 238.242 2.471 10 10 biogenic,in-vitro BECERN COc1cccc(CNc2cn(C)nc2C)c1O ZINC000020352861 175268803 /nfs/dbraw/zinc/26/88/03/175268803.db2.gz WELJQQDJSBERLA-UHFFFAOYSA-N 0 0 247.298 2.055 10 10 BECERN C[C@@H]1CCCCN1c1cc2c(cc1N)OCCO2 ZINC000019868035 176075716 /nfs/dbraw/zinc/07/57/16/176075716.db2.gz LFMNAQDVSNYLEQ-SNVBAGLBSA-N 0 0 248.326 2.419 10 10 BECERN CC(C)[C@@H](C)CNC(=O)c1cccc(O)c1O ZINC000126443936 590309438 /nfs/dbraw/zinc/30/94/38/590309438.db2.gz FQBQBVHPXMYQSS-VIFPVBQESA-N 0 0 237.299 2.120 10 10 BECERN Cc1cc(Br)c([O-])c([C@@H](C)[NH3+])c1 ZINC000024863157 591273957 /nfs/dbraw/zinc/27/39/57/591273957.db2.gz OCUNYYHZQCQDIR-ZCFIWIBFSA-N 0 0 230.105 2.483 10 10 BECERN CC(C)[C@@H]1CCN(C(=O)Cc2ccc(N)cc2)C1 ZINC000135286618 592003231 /nfs/dbraw/zinc/00/32/31/592003231.db2.gz ZBWHWGVPEHIMRY-CYBMUJFWSA-N 0 0 246.354 2.316 10 10 BECERN C[C@@H]1C[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000163168859 636081882 /nfs/dbraw/zinc/08/18/82/636081882.db2.gz GDZRXPXWMJLRBA-SCZZXKLOSA-N 0 0 209.264 2.277 10 10 BECERN C[C@@H](O)[C@@H](C)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000309932866 633955021 /nfs/dbraw/zinc/95/50/21/633955021.db2.gz YTYCBNKGIYGPFP-RNFRBKRXSA-N 0 0 247.697 2.044 10 10 BECERN CC1(C[NH2+]Cc2cccc(F)c2[O-])CC1 ZINC000226613640 640780036 /nfs/dbraw/zinc/78/00/36/640780036.db2.gz FYQRZXCAHXQRBZ-UHFFFAOYSA-N 0 0 209.264 2.421 10 10 BECERN C[C@]1(C[NH2+]Cc2cccc(F)c2[O-])CCCO1 ZINC000158810346 641653163 /nfs/dbraw/zinc/65/31/63/641653163.db2.gz IHNPWKJYFWFLAM-CYBMUJFWSA-N 0 0 239.290 2.190 10 10 BECERN CN(Cc1ccccc1O)C(=O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000250221757 644748642 /nfs/dbraw/zinc/74/86/42/644748642.db2.gz HRVMUUTWTXFXED-CLLJXQQHSA-N 0 0 245.322 2.397 10 10 BECERN C[C@@H](F)CC[NH2+]Cc1cccc(F)c1[O-] ZINC000705683673 712134052 /nfs/dbraw/zinc/13/40/52/712134052.db2.gz ASLHEYPYTDVECK-MRVPVSSYSA-N 0 0 215.243 2.369 10 10 BECERN CC[C@@H](C[C@H](C)O)[NH2+]Cc1cccc(F)c1[O-] ZINC000716855804 712578901 /nfs/dbraw/zinc/57/89/01/712578901.db2.gz XHMOCKVIHFZJDN-ONGXEEELSA-N 0 0 241.306 2.170 10 10 BECERN O=C(NCc1ccccc1O)[C@@H]1C[C@H]2C[C@H]2C1 ZINC000253092697 711456850 /nfs/dbraw/zinc/45/68/50/711456850.db2.gz LGQCVPAQUKFDBE-ZSBIGDGJSA-N 0 0 231.295 2.055 10 10 BECERN Nc1ccc(N2CCC(CCCO)CC2)cc1 ZINC000145135945 342760897 /nfs/dbraw/zinc/76/08/97/342760897.db2.gz RHMVAEDRHIPTGQ-UHFFFAOYSA-N 0 0 234.343 2.258 10 10 BECERN [O-]c1c(Br)c(F)ccc1[C@H]1CC[NH2+]1 ZINC000306666321 362022733 /nfs/dbraw/zinc/02/27/33/362022733.db2.gz ZGUHVJDRGPACPI-SSDOTTSWSA-N 0 0 246.079 2.328 10 10 BECERN CCOC[C@@H]1CN(c2ccc(N)cc2)C[C@H]1C ZINC000409425276 343818651 /nfs/dbraw/zinc/81/86/51/343818651.db2.gz AFGGRYMYJMBXNR-NEPJUHHUSA-N 0 0 234.343 2.378 10 10 BECERN CCC[C@@H]1CN(c2ccc(N)cc2)CC[C@@H]1O ZINC000409434426 343831593 /nfs/dbraw/zinc/83/15/93/343831593.db2.gz PDCHSBOFFCIHEA-RISCZKNCSA-N 0 0 234.343 2.256 10 10 BECERN COC1(C(F)(F)F)CN(c2ccc(N)cc2)C1 ZINC000409435101 343836248 /nfs/dbraw/zinc/83/62/48/343836248.db2.gz SIPYZLRBVGPMSJ-UHFFFAOYSA-N 0 0 246.232 2.036 10 10 BECERN CCC[C@H]([NH3+])c1c(F)ccc(F)c1[O-] ZINC000238242092 344998386 /nfs/dbraw/zinc/99/83/86/344998386.db2.gz SFCJYTYCDINRAI-QMMMGPOBSA-N 0 0 201.216 2.470 10 10 BECERN [O-]c1c(Br)ccc(F)c1[C@@H]1CC[NH2+]1 ZINC000238710678 345115445 /nfs/dbraw/zinc/11/54/45/345115445.db2.gz YVYJIQSCFPKUTH-ZETCQYMHSA-N 0 0 246.079 2.328 10 10 BECERN CN(c1ccc(N)cc1)c1ccnc(Cl)n1 ZINC000166859011 345901130 /nfs/dbraw/zinc/90/11/30/345901130.db2.gz URFOJUCGRPIPQT-UHFFFAOYSA-N 0 0 234.690 2.480 10 10 BECERN Oc1ccccc1[C@H]1CC(c2ccncc2)=NN1 ZINC000032500970 187392641 /nfs/dbraw/zinc/39/26/41/187392641.db2.gz ZNKMHMQCDPFGBQ-CYBMUJFWSA-N 0 0 239.278 2.226 10 10 BECERN CC(=O)c1cc(Br)cc(O)c1O ZINC000216540336 350003705 /nfs/dbraw/zinc/00/37/05/350003705.db2.gz SDLJDNJLLFBRAP-UHFFFAOYSA-N 0 0 231.045 2.063 10 10 BECERN Nc1ccc(N2CC(F)(F)C(F)(F)C2)cc1 ZINC000309199093 350168310 /nfs/dbraw/zinc/16/83/10/350168310.db2.gz WKYGIUOBTPRDSE-UHFFFAOYSA-N 0 0 234.196 2.359 10 10 BECERN COC[C@@H]1CN(c2ccc(N)cc2)CC1(C)C ZINC000409429678 350476982 /nfs/dbraw/zinc/47/69/82/350476982.db2.gz HVHKPZQOQCVQJI-NSHDSACASA-N 0 0 234.343 2.378 10 10 BECERN CCSCC(=O)c1ccc(O)c(O)c1 ZINC000037353250 362967985 /nfs/dbraw/zinc/96/79/85/362967985.db2.gz KJUDPLNYCGDQDS-UHFFFAOYSA-N 0 0 212.270 2.034 10 10 BECERN [O-]c1c(F)ccc(Cl)c1[C@H]1CC[NH2+]1 ZINC000306843850 351156973 /nfs/dbraw/zinc/15/69/73/351156973.db2.gz DMINKILFVNDGEX-SSDOTTSWSA-N 0 0 201.628 2.219 10 10 BECERN c1ccc2c(c1)NC[C@H](c1cncnc1)N2 ZINC000616680773 351248007 /nfs/dbraw/zinc/24/80/07/351248007.db2.gz OYNRXDYBBSVLHJ-GFCCVEGCSA-N 0 0 212.256 2.055 10 10 BECERN NC(=O)c1ccc(Oc2ccc(N)cc2)c(F)c1 ZINC000038056448 181301212 /nfs/dbraw/zinc/30/12/12/181301212.db2.gz IPMFQHRHNOCFPY-UHFFFAOYSA-N 0 0 246.241 2.299 10 10 BECERN NC(=S)N/N=N/c1nc2ccccc2s1 ZINC000027586796 181318974 /nfs/dbraw/zinc/31/89/74/181318974.db2.gz LBEXKPJSOUPQGN-UHFFFAOYSA-N 0 0 237.313 2.128 10 10 BECERN CC(=O)N1CCc2cc3c(cc21)c(C)cn3C ZINC000038997978 368405157 /nfs/dbraw/zinc/40/51/57/368405157.db2.gz YONPEASLQMRVMY-UHFFFAOYSA-N 0 0 228.295 2.396 10 10 BECERN c1ncc([C@@H]2CNc3ccccc3N2)o1 ZINC000616691296 369113810 /nfs/dbraw/zinc/11/38/10/369113810.db2.gz ZUPNTABKMCKXCI-JTQLQIEISA-N 0 0 201.229 2.253 10 10 BECERN CC1=CC=CC2=S=C(c3ccccc3)C(=O)N21 ZINC000377806013 370990238 /nfs/dbraw/zinc/99/02/38/370990238.db2.gz XRHLPOPUYPBNCT-UHFFFAOYSA-N 0 0 241.315 2.386 10 10 BECERN Nc1c(O)cc(O)c(O)c1-c1ccccc1 ZINC000039100461 181671271 /nfs/dbraw/zinc/67/12/71/181671271.db2.gz SIMJJRGHFBJIIP-UHFFFAOYSA-N 0 0 217.224 2.053 10 10 BECERN OCc1ccc(NCc2ccc(O)cc2O)cc1 ZINC000083373598 183166317 /nfs/dbraw/zinc/16/63/17/183166317.db2.gz TYEPMJVVVCEHSD-UHFFFAOYSA-N 0 0 245.278 2.202 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CCC1CC1 ZINC000165168390 183254422 /nfs/dbraw/zinc/25/44/22/183254422.db2.gz OKEINGDHYKNXQV-UHFFFAOYSA-N 0 0 209.264 2.421 10 10 BECERN Oc1ccc(-c2c[nH]c(=S)o2)cc1O ZINC000034440803 183264825 /nfs/dbraw/zinc/26/48/25/183264825.db2.gz UJDIWVMMJIBGRU-UHFFFAOYSA-N 0 0 209.226 2.415 10 10 BECERN Oc1ccc(NCc2ccc(O)c(O)c2O)cc1 ZINC000083376341 183277004 /nfs/dbraw/zinc/27/70/04/183277004.db2.gz OLOZTZXSEZNVOW-UHFFFAOYSA-N 0 0 247.250 2.121 10 10 BECERN Oc1ccc(NCc2ccc(O)cc2O)cc1 ZINC000037131935 183277006 /nfs/dbraw/zinc/27/70/06/183277006.db2.gz JNLRQTLJRWJVFR-UHFFFAOYSA-N 0 0 231.251 2.416 10 10 BECERN Oc1c2c(c3cnccc3c1O)CCC2 ZINC000039096209 183255713 /nfs/dbraw/zinc/25/57/13/183255713.db2.gz WQLOIUMMXSEOBJ-UHFFFAOYSA-N 0 0 201.225 2.135 10 10 BECERN Oc1cccc(Cc2ccccn2)c1O ZINC000038350759 183292999 /nfs/dbraw/zinc/29/29/99/183292999.db2.gz RCBRATPHJFEPME-UHFFFAOYSA-N 0 0 201.225 2.084 10 10 BECERN Oc1cccc(O)c1CNc1ccccn1 ZINC000039097798 183293220 /nfs/dbraw/zinc/29/32/20/183293220.db2.gz CNCQYNXDPDSVSB-UHFFFAOYSA-N 0 0 216.240 2.105 10 10 BECERN Oc1cccc(NCc2ccc(O)cc2O)c1 ZINC000020193338 183293342 /nfs/dbraw/zinc/29/33/42/183293342.db2.gz ZFDYKLFNIDAQJU-UHFFFAOYSA-N 0 0 231.251 2.416 10 10 BECERN Oc1ccccc1CNCC(F)(F)C(F)F ZINC000191765926 183301138 /nfs/dbraw/zinc/30/11/38/183301138.db2.gz AEASDUUPFOVHHC-UHFFFAOYSA-N 0 0 237.196 2.382 10 10 BECERN CC1(C)CCC(=O)c2c(O)c(O)ccc21 ZINC000039096524 384102869 /nfs/dbraw/zinc/10/28/69/384102869.db2.gz MEZWBWMUHBMURW-UHFFFAOYSA-N 0 0 206.241 2.352 10 10 BECERN CCc1coc(Cc2ccc(N)cc2)n1 ZINC000039100766 384103391 /nfs/dbraw/zinc/10/33/91/384103391.db2.gz ZQRACNJZJWWHPG-UHFFFAOYSA-N 0 0 202.257 2.410 10 10 BECERN COc1ccc(C[NH2+][C@H]2CCO[C@@H]2C)cc1C ZINC000120837425 384383364 /nfs/dbraw/zinc/38/33/64/384383364.db2.gz NXFQXZZAQMYTMT-YPMHNXCESA-N 0 0 235.327 2.271 10 10 BECERN [N-]=[N+]=NCCc1c[nH]nc1C(F)(F)F ZINC000098096568 384594422 /nfs/dbraw/zinc/59/44/22/384594422.db2.gz LSSJMDUVROJDRV-UHFFFAOYSA-N 0 0 205.143 2.281 10 10 BECERN Cc1ccnc(Oc2ccc(N)cc2)n1 ZINC000061859540 385140733 /nfs/dbraw/zinc/14/07/33/385140733.db2.gz WUJSEFXXGLGZOF-UHFFFAOYSA-N 0 0 201.229 2.160 10 10 BECERN CN(C)c1ccc(OC(F)(F)F)cc1O ZINC000396129624 386032875 /nfs/dbraw/zinc/03/28/75/386032875.db2.gz ZAXTYSSRZXVBBC-UHFFFAOYSA-N 0 0 221.178 2.357 10 10 BECERN CC1=CCOC[C@H]1c1cccc(O)c1O ZINC000039096520 168116880 /nfs/dbraw/zinc/11/68/80/168116880.db2.gz VPHOBIUAFAMWDA-SNVBAGLBSA-N 0 0 206.241 2.158 10 10 BECERN CCC(=O)N(Cc1ccc(N)cc1)C(C)C ZINC000035365273 168213111 /nfs/dbraw/zinc/21/31/11/168213111.db2.gz KAYWDRLVCCRMJL-UHFFFAOYSA-N 0 0 220.316 2.416 10 10 BECERN CCC(C)(C)NC(=O)CN(C)c1ccc(N)cc1 ZINC000049282025 168289667 /nfs/dbraw/zinc/28/96/67/168289667.db2.gz IEVPVATYECSDFE-UHFFFAOYSA-N 0 0 249.358 2.010 10 10 BECERN CCOC(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035365971 170238690 /nfs/dbraw/zinc/23/86/90/170238690.db2.gz UCMLNVBYDFZDAI-UHFFFAOYSA-N 0 0 234.299 2.390 10 10 BECERN CC[C@H](C)NC(=O)CCc1ccc(N)cc1 ZINC000020186512 171324004 /nfs/dbraw/zinc/32/40/04/171324004.db2.gz KZOJHDZYFYLGBE-JTQLQIEISA-N 0 0 220.316 2.116 10 10 BECERN CN(C(=O)COC(C)(C)C)c1ccc(N)cc1 ZINC000037285312 172311002 /nfs/dbraw/zinc/31/10/02/172311002.db2.gz HGNASSONOOFPOJ-UHFFFAOYSA-N 0 0 236.315 2.047 10 10 BECERN COCCCCC[NH2+]Cc1cccc(F)c1[O-] ZINC000226588139 174183388 /nfs/dbraw/zinc/18/33/88/174183388.db2.gz MQWVQCNNCDDCBD-UHFFFAOYSA-N 0 0 241.306 2.438 10 10 BECERN COCCCOCCCOc1ccc(N)cc1 ZINC000037746936 174254311 /nfs/dbraw/zinc/25/43/11/174254311.db2.gz DKEVIPGZODKABY-UHFFFAOYSA-N 0 0 239.315 2.091 10 10 BECERN COc1ccc(C(=O)C(=O)c2cccnc2)cc1 ZINC000095755836 175052872 /nfs/dbraw/zinc/05/28/72/175052872.db2.gz PMPFTDCYCHEILF-UHFFFAOYSA-N 0 0 241.246 2.156 10 10 BECERN COc1ccc(O)c([C@H](C)Nc2cnn(C)c2)c1 ZINC000035737709 175160434 /nfs/dbraw/zinc/16/04/34/175160434.db2.gz IODYHLCFUHGWDD-VIFPVBQESA-N 0 0 247.298 2.307 10 10 BECERN C[C@@H]1CC[C@@H](C)N(C(=O)c2cccc(O)c2O)C1 ZINC000126460517 176198184 /nfs/dbraw/zinc/19/81/84/176198184.db2.gz LFBIWKBSCQBNKU-NXEZZACHSA-N 0 0 249.310 2.358 10 10 BECERN C[C@H](Oc1ccc(N)cc1)C(=O)NC1CCCC1 ZINC000020388095 177023079 /nfs/dbraw/zinc/02/30/79/177023079.db2.gz TXDCSWIIQBZBBL-JTQLQIEISA-N 0 0 248.326 2.095 10 10 BECERN C[C@H]1CCCCN1c1cc2c(cc1N)OCCO2 ZINC000019868039 177078576 /nfs/dbraw/zinc/07/85/76/177078576.db2.gz LFMNAQDVSNYLEQ-JTQLQIEISA-N 0 0 248.326 2.419 10 10 BECERN COc1ccc(N2CCC(=O)[C@H](C)C2)c(OC)c1 ZINC000049693514 536667307 /nfs/dbraw/zinc/66/73/07/536667307.db2.gz FLBJHVKQMOHJTA-SNVBAGLBSA-N 0 0 249.310 2.119 10 10 BECERN COC(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000133932719 591871130 /nfs/dbraw/zinc/87/11/30/591871130.db2.gz CNOOTAHCPNYDMT-UHFFFAOYSA-N 0 0 227.279 2.046 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CC[C@@H]1CCCO1 ZINC000158730280 632483864 /nfs/dbraw/zinc/48/38/64/632483864.db2.gz GJEVXHCDBXZNKC-NSHDSACASA-N 0 0 239.290 2.190 10 10 BECERN CCOCCn1ccc2cc(N)ccc21 ZINC000035358969 642391930 /nfs/dbraw/zinc/39/19/30/642391930.db2.gz JRZCSGWNLSHVCE-UHFFFAOYSA-N 0 0 204.273 2.260 10 10 BECERN C[C@@H]1C[C@@H]1[NH2+]Cc1cc(F)cc(F)c1[O-] ZINC000708389439 712191882 /nfs/dbraw/zinc/19/18/82/712191882.db2.gz KURCDQDUBXKZMK-LDWIPMOCSA-N 0 0 213.227 2.168 10 10 BECERN Cc1cc(C)nc(OCc2ccc(N)cc2)n1 ZINC000035676125 177947529 /nfs/dbraw/zinc/94/75/29/177947529.db2.gz MGMCAVBSTGKFQU-UHFFFAOYSA-N 0 0 229.283 2.255 10 10 BECERN Cc1ccc(C(=O)N(C)c2ccc(N)cc2)o1 ZINC000034939029 178380864 /nfs/dbraw/zinc/38/08/64/178380864.db2.gz LTZAEYCWANYKSP-UHFFFAOYSA-N 0 0 230.267 2.447 10 10 BECERN COc1ccc(Cl)c([O-])c1[C@H]1CCC[NH2+]1 ZINC000308773739 342870601 /nfs/dbraw/zinc/87/06/01/342870601.db2.gz HAPZUOHZVXXDCS-MRVPVSSYSA-N 0 0 227.691 2.479 10 10 BECERN O=[N+]([O-])c1cccc2cc(O)c(O)cc21 ZINC000034619343 343276252 /nfs/dbraw/zinc/27/62/52/343276252.db2.gz LDYYFPIQYNIWIW-UHFFFAOYSA-N 0 0 205.169 2.159 10 10 BECERN O=C1CSC(=S)N1CCC1CCCC1 ZINC000038536779 343376614 /nfs/dbraw/zinc/37/66/14/343376614.db2.gz HVKYKZLKJAGJTL-UHFFFAOYSA-N 0 0 229.370 2.427 10 10 BECERN CC(C)=CCc1c(C=O)ccc(O)c1O ZINC000039096515 343382514 /nfs/dbraw/zinc/38/25/14/343382514.db2.gz ZKLYMLFAUVXDNW-UHFFFAOYSA-N 0 0 206.241 2.419 10 10 BECERN c1ccc2c(c1)NC[C@@H](c1ccncn1)N2 ZINC000616690510 343540903 /nfs/dbraw/zinc/54/09/03/343540903.db2.gz OMJRIVTWDUEYLN-LBPRGKRZSA-N 0 0 212.256 2.055 10 10 BECERN C[C@@H](O)[C@@H]1CCCCN1c1ccc(N)cc1 ZINC000409425645 343819912 /nfs/dbraw/zinc/81/99/12/343819912.db2.gz GHUBOXZWQCLXTG-MFKMUULPSA-N 0 0 220.316 2.009 10 10 BECERN Nc1ccc(N2CCn3c(Cl)cnc3C2)cc1 ZINC000409436439 343837153 /nfs/dbraw/zinc/83/71/53/343837153.db2.gz ZTVOCMRTSWWBLT-UHFFFAOYSA-N 0 0 248.717 2.139 10 10 BECERN CCn1ccn2nc(-c3cccnc3)cc12 ZINC000409437010 343841887 /nfs/dbraw/zinc/84/18/87/343841887.db2.gz BCIDXGSBMQGLII-UHFFFAOYSA-N 0 0 212.256 2.218 10 10 BECERN O=c1cc(C(F)(F)F)c2cc(O)c(O)cc2o1 ZINC000000057583 344118559 /nfs/dbraw/zinc/11/85/59/344118559.db2.gz BDMVLEVZUIZPRG-UHFFFAOYSA-N 0 0 246.140 2.223 10 10 BECERN Cc1ccc(O)c2c1[C@H](C)C[C@@H]2[NH2+][C@@H](C)C(=O)[O-] ZINC000049354559 178806977 /nfs/dbraw/zinc/80/69/77/178806977.db2.gz QMKMPHWVSHECSX-UTLUCORTSA-N 0 0 249.310 2.312 10 10 BECERN CCN(c1ccc(N)cc1)C1CCOCC1 ZINC000068955538 345778002 /nfs/dbraw/zinc/77/80/02/345778002.db2.gz DESIAFZSBXKACD-UHFFFAOYSA-N 0 0 220.316 2.274 10 10 BECERN Cc1cccc(C(=O)N(C)c2ccc(N)cc2)n1 ZINC000034939040 179005642 /nfs/dbraw/zinc/00/56/42/179005642.db2.gz NJYMHQKUCHKSQP-UHFFFAOYSA-N 0 0 241.294 2.249 10 10 BECERN Oc1cccc(-c2nnc(Cl)s2)c1O ZINC000163287603 346554040 /nfs/dbraw/zinc/55/40/40/346554040.db2.gz WDCXJGFMBVAMPY-UHFFFAOYSA-N 0 0 228.660 2.270 10 10 BECERN Nc1ccc(OCc2cscn2)cc1 ZINC000038055371 350300941 /nfs/dbraw/zinc/30/09/41/350300941.db2.gz KYNBWYPCJLQAJH-UHFFFAOYSA-N 0 0 206.270 2.304 10 10 BECERN Cc1nn(C)c(Oc2ccc(N)cc2)c1[N+](=O)[O-] ZINC000038056441 180361464 /nfs/dbraw/zinc/36/14/64/180361464.db2.gz LXTCWNNUQGUDEO-UHFFFAOYSA-N 0 0 248.242 2.011 10 10 BECERN COc1ccc(Cl)c([O-])c1[C@@H]1CC[NH2+]1 ZINC000307187791 351588239 /nfs/dbraw/zinc/58/82/39/351588239.db2.gz QGVOGVHYZFWINI-ZETCQYMHSA-N 0 0 213.664 2.089 10 10 BECERN CS[C@@H]1CCN(c2ccc(N)cc2)C1 ZINC000307205597 351608372 /nfs/dbraw/zinc/60/83/72/351608372.db2.gz GSNAHOOAMNSQMS-LLVKDONJSA-N 0 0 208.330 2.211 10 10 BECERN CC(=O)C(=O)c1ccccc1Br ZINC000057517547 188127057 /nfs/dbraw/zinc/12/70/57/188127057.db2.gz KRDBQCQJDMKHPC-UHFFFAOYSA-N 0 0 227.057 2.221 10 10 BECERN CN(C)c1ccc(OC2CC2)c([N+](=O)[O-])c1 ZINC000095723666 188146750 /nfs/dbraw/zinc/14/67/50/188146750.db2.gz JFLGIOZQQQMYNV-UHFFFAOYSA-N 0 0 222.244 2.202 10 10 BECERN CCN(Cc1cc(N)ccc1O)CC(F)(F)F ZINC000042737441 169903080 /nfs/dbraw/zinc/90/30/80/169903080.db2.gz BPGOKPNOBLHIPJ-UHFFFAOYSA-N 0 0 248.248 2.359 10 10 BECERN Nc1cc2c(cc1N1CCCCCC1)OCCO2 ZINC000019868120 181691273 /nfs/dbraw/zinc/69/12/73/181691273.db2.gz OLFDONYHLDFLPW-UHFFFAOYSA-N 0 0 248.326 2.420 10 10 BECERN Nc1nc(CSc2nccs2)cs1 ZINC000040676394 181782617 /nfs/dbraw/zinc/78/26/17/181782617.db2.gz DTAJPZAAJDYDBC-UHFFFAOYSA-N 0 0 229.355 2.474 10 10 BECERN Nc1cnc(Sc2ccncc2)s1 ZINC000226769000 371738210 /nfs/dbraw/zinc/73/82/10/371738210.db2.gz XFXXMURYFAHIQQ-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN O=C1c2ccccc2-c2ncccc2C1=O ZINC000006116938 182713515 /nfs/dbraw/zinc/71/35/15/182713515.db2.gz GNSWJLXJCZFOPN-UHFFFAOYSA-N 0 0 209.204 2.128 10 10 BECERN CCCCn1cnc2cc(O)c(O)cc21 ZINC000039096445 169037054 /nfs/dbraw/zinc/03/70/54/169037054.db2.gz VEGRHDIWAPTIFY-UHFFFAOYSA-N 0 0 206.245 2.248 10 10 BECERN OCc1ccc(NCc2cccc(O)c2O)cc1 ZINC000083373600 183166410 /nfs/dbraw/zinc/16/64/10/183166410.db2.gz XJQCUZNSDPAYLC-UHFFFAOYSA-N 0 0 245.278 2.202 10 10 BECERN Oc1ccc(-c2ccccc2)c(O)c1O ZINC000002515974 183264861 /nfs/dbraw/zinc/26/48/61/183264861.db2.gz XRBNDLYHPCVYGC-UHFFFAOYSA-N 0 0 202.209 2.470 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]Cc1cccnc1 ZINC000083358637 183255891 /nfs/dbraw/zinc/25/58/91/183255891.db2.gz VDKCBPFJQINPKT-UHFFFAOYSA-N 0 0 232.258 2.216 10 10 BECERN Oc1cc(O)cc(CCc2ccc(O)c(O)c2)c1 ZINC000006091865 183261930 /nfs/dbraw/zinc/26/19/30/183261930.db2.gz KTLRRKBJXAJHJD-UHFFFAOYSA-N 0 0 246.262 2.294 10 10 BECERN N[C@@H](c1ccc2[nH]ccc2c1O)C(F)(F)F ZINC000072195019 384200404 /nfs/dbraw/zinc/20/04/04/384200404.db2.gz PJJPEKRAKBQNQG-VIFPVBQESA-N 0 0 230.189 2.436 10 10 BECERN Nc1ccc(CSc2nccs2)cn1 ZINC000050839261 384491365 /nfs/dbraw/zinc/49/13/65/384491365.db2.gz KNNCHYOXZFAEOB-UHFFFAOYSA-N 0 0 223.326 2.413 10 10 BECERN CC[C@H](COC)[NH2+]Cc1cccc(F)c1[O-] ZINC000165166144 385075995 /nfs/dbraw/zinc/07/59/95/385075995.db2.gz COASGGLTZLMQDZ-SNVBAGLBSA-N 0 0 227.279 2.046 10 10 BECERN C[C@@H]([NH2+][C@@H]1CCCOC1)c1ccc(F)cc1[O-] ZINC000109546028 385174381 /nfs/dbraw/zinc/17/43/81/385174381.db2.gz QBICLXFCBCYULK-MWLCHTKSSA-N 0 0 239.290 2.361 10 10 BECERN CO[C@H](C[NH2+]Cc1cccc(F)c1[O-])C(C)C ZINC000272360397 385429567 /nfs/dbraw/zinc/42/95/67/385429567.db2.gz FFITWOKENGUCEC-GFCCVEGCSA-N 0 0 241.306 2.292 10 10 BECERN CCOc1cccc([C@H]([NH3+])CC(F)F)c1O ZINC000575436616 387117861 /nfs/dbraw/zinc/11/78/61/387117861.db2.gz DZFWZKQWEYFQIZ-MRVPVSSYSA-N 0 0 231.242 2.446 10 10 BECERN [NH3+][C@H](CCF)c1cccc(Cl)c1[O-] ZINC000575438902 387122074 /nfs/dbraw/zinc/12/20/74/387122074.db2.gz GKUDZZJZANCPFX-MRVPVSSYSA-N 0 0 203.644 2.405 10 10 BECERN Nc1ccc(N2CCCC[C@H]2CCO)cc1 ZINC000022164224 132332388 /nfs/dbraw/zinc/33/23/88/132332388.db2.gz JUJVNTRWJQHLEI-LBPRGKRZSA-N 0 0 220.316 2.010 10 10 BECERN Nc1ccc(N2CCO[C@@H]3CCCC[C@@H]32)cc1 ZINC000043424697 132353006 /nfs/dbraw/zinc/35/30/06/132353006.db2.gz IZNOPXKAYROGLW-UONOGXRCSA-N 0 0 232.327 2.417 10 10 BECERN CC(C)O[C@@H](C)C(=O)Nc1ccc(N)cc1 ZINC000054036086 167281266 /nfs/dbraw/zinc/28/12/66/167281266.db2.gz CWTBBUVYUXJSKK-VIFPVBQESA-N 0 0 222.288 2.021 10 10 BECERN CC(C)[C@@H](C)NC(=O)Nc1ccc(N)cc1 ZINC000035408086 167377312 /nfs/dbraw/zinc/37/73/12/167377312.db2.gz YGUGLRYSKMSRNS-SECBINFHSA-N 0 0 221.304 2.435 10 10 BECERN CC1CC([NH2+]Cc2cccc(F)c2[O-])C1 ZINC000163177678 168147176 /nfs/dbraw/zinc/14/71/76/168147176.db2.gz WIDUXIUMSXNPGD-UHFFFAOYSA-N 0 0 209.264 2.419 10 10 BECERN CC[C@@H]1CO[C@H](C)C[N@@H+]1CCc1ccc(N)cc1 ZINC000036798079 171111455 /nfs/dbraw/zinc/11/14/55/171111455.db2.gz NIDLPJLRJSQAPL-IUODEOHRSA-N 0 0 248.370 2.311 10 10 BECERN CC[C@H](C)N(CC)c1ccc2c(c1)NC(=O)[C@@H]2[NH3+] ZINC000036194690 171311607 /nfs/dbraw/zinc/31/16/07/171311607.db2.gz YUCPNCZMEUGNLH-TVQRCGJNSA-N 0 0 247.342 2.263 10 10 BECERN CCn1cc(N[C@@H](C)c2ccc(O)cc2O)cn1 ZINC000035780657 172186773 /nfs/dbraw/zinc/18/67/73/172186773.db2.gz PROINXGMWPSJLJ-VIFPVBQESA-N 0 0 247.298 2.487 10 10 BECERN CCn1cc(N[C@H](C)c2ccc(O)cc2O)cn1 ZINC000035780660 172188477 /nfs/dbraw/zinc/18/84/77/172188477.db2.gz PROINXGMWPSJLJ-SECBINFHSA-N 0 0 247.298 2.487 10 10 BECERN CN(C(=O)CCc1ccco1)c1ccc(N)cc1 ZINC000034939026 172306049 /nfs/dbraw/zinc/30/60/49/172306049.db2.gz BHXRNOUUAXCVLN-UHFFFAOYSA-N 0 0 244.294 2.457 10 10 BECERN COc1ccc(N(C)C)c(OC2CC2)c1 ZINC000095730106 175135997 /nfs/dbraw/zinc/13/59/97/175135997.db2.gz NQSQMGGSTFSFBH-UHFFFAOYSA-N 0 0 207.273 2.302 10 10 BECERN COc1ccc(Nc2ccc(N)cn2)cc1 ZINC000007275726 175156184 /nfs/dbraw/zinc/15/61/84/175156184.db2.gz ZLXHXXWFYGXTEP-UHFFFAOYSA-N 0 0 215.256 2.416 10 10 BECERN COc1ccc(O)c([C@@H](C)Nc2cn[nH]c2)c1 ZINC000035763860 175160378 /nfs/dbraw/zinc/16/03/78/175160378.db2.gz BVYQWSWBFSYTQU-MRVPVSSYSA-N 0 0 233.271 2.297 10 10 BECERN COc1ccccc1Nc1ccc(N)cn1 ZINC000007276579 175339758 /nfs/dbraw/zinc/33/97/58/175339758.db2.gz VJKNQKOSRGJIHR-UHFFFAOYSA-N 0 0 215.256 2.416 10 10 BECERN C[C@H](c1ccccc1O)[NH+]1CCC(C(=O)[O-])CC1 ZINC000022011121 177042937 /nfs/dbraw/zinc/04/29/37/177042937.db2.gz AAPARIIKTXAZIK-SNVBAGLBSA-N 0 0 249.310 2.250 10 10 BECERN CC(C)Oc1ccn(-c2ccc(N)cc2)n1 ZINC000536956214 323967091 /nfs/dbraw/zinc/96/70/91/323967091.db2.gz YTCVHURMDKEWDD-UHFFFAOYSA-N 0 0 217.272 2.242 10 10 BECERN Nc1ccc(OCc2nnsc2Cl)cc1 ZINC000038055533 518197768 /nfs/dbraw/zinc/19/77/68/518197768.db2.gz QOUDXPFFSNKJFJ-UHFFFAOYSA-N 0 0 241.703 2.353 10 10 BECERN N[C@@H](c1cccc(F)c1O)C(F)(F)F ZINC000072194719 518197685 /nfs/dbraw/zinc/19/76/85/518197685.db2.gz VUSXSGMPZYMMLZ-ZETCQYMHSA-N 0 0 209.142 2.093 10 10 BECERN C[C@H](O)[C@H](C)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000309932864 632683205 /nfs/dbraw/zinc/68/32/05/632683205.db2.gz YTYCBNKGIYGPFP-BQBZGAKWSA-N 0 0 247.697 2.044 10 10 BECERN CC[N@H+](Cc1cccc(F)c1[O-])[C@H]1CCOC1 ZINC000310524656 632754251 /nfs/dbraw/zinc/75/42/51/632754251.db2.gz MTLMRMYWHKMFOP-NSHDSACASA-N 0 0 239.290 2.142 10 10 BECERN C[C@@H]1CCC[C@H]1C(=O)NCc1ccccc1O ZINC000230175025 641032191 /nfs/dbraw/zinc/03/21/91/641032191.db2.gz ZZQREVFHHYIBGZ-ZYHUDNBSSA-N 0 0 233.311 2.445 10 10 BECERN CC1(C)COC[C@H]1[NH2+]Cc1cccc(F)c1[O-] ZINC000313031237 641529885 /nfs/dbraw/zinc/52/98/85/641529885.db2.gz YDFWCCYQWYZVBY-LLVKDONJSA-N 0 0 239.290 2.046 10 10 BECERN COC(C)(C)[C@@H](C)[NH2+]Cc1cccc(F)c1[O-] ZINC000720155336 712828156 /nfs/dbraw/zinc/82/81/56/712828156.db2.gz FGOHUVGNTIGKCO-SECBINFHSA-N 0 0 241.306 2.434 10 10 BECERN Cc1cc(Cl)cc(C[N@@H+](C)C[C@@H](C)O)c1O ZINC000130690594 178063177 /nfs/dbraw/zinc/06/31/77/178063177.db2.gz XPAWTJZMRODCBE-SECBINFHSA-N 0 0 243.734 2.167 10 10 BECERN Cc1cc(NCCc2ccc(N)cc2)nc(C)n1 ZINC000040675840 178163187 /nfs/dbraw/zinc/16/31/87/178163187.db2.gz SPIAHCFLCDHDLN-UHFFFAOYSA-N 0 0 242.326 2.330 10 10 BECERN Cc1cc(Nc2ccc(N)cc2)nc(C)n1 ZINC000037756802 178191951 /nfs/dbraw/zinc/19/19/51/178191951.db2.gz LOWOUFBDTUWSDT-UHFFFAOYSA-N 0 0 214.272 2.419 10 10 BECERN CC(=O)N1CCc2cc3c(ccn3C)cc21 ZINC000036460002 343005388 /nfs/dbraw/zinc/00/53/88/343005388.db2.gz PIYQYCJTNUQLAB-UHFFFAOYSA-N 0 0 214.268 2.087 10 10 BECERN O=c1c2cc(O)ccc2oc2c(O)c(O)ccc12 ZINC000014822061 343131613 /nfs/dbraw/zinc/13/16/13/343131613.db2.gz OFPXJNOLPRCFAJ-UHFFFAOYSA-N 0 0 244.202 2.063 10 10 BECERN O=c1c2cccc(O)c2oc2c(O)c(O)ccc12 ZINC000014822078 343131710 /nfs/dbraw/zinc/13/17/10/343131710.db2.gz GYXLJFKBGTVCHD-UHFFFAOYSA-N 0 0 244.202 2.063 10 10 BECERN Nc1ccnc(Sc2nccs2)c1 ZINC000043569746 343179710 /nfs/dbraw/zinc/17/97/10/343179710.db2.gz LIPTVHWKLRLTPG-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN CCC[C@@H]([NH3+])c1cc(C(=O)[O-])cc(F)c1O ZINC000309345344 343302856 /nfs/dbraw/zinc/30/28/56/343302856.db2.gz JWSOYUQACFMTQP-SECBINFHSA-N 0 0 227.235 2.029 10 10 BECERN CCC[C@@H]1CN(c2ccc(N)cc2)CC[C@H]1O ZINC000409434424 343831548 /nfs/dbraw/zinc/83/15/48/343831548.db2.gz PDCHSBOFFCIHEA-BXUZGUMPSA-N 0 0 234.343 2.256 10 10 BECERN [N-]=[N+]=NCc1c[nH]nc1-c1cccnc1 ZINC000409442236 343857746 /nfs/dbraw/zinc/85/77/46/343857746.db2.gz XXHDUIYYHBEPOE-UHFFFAOYSA-N 0 0 200.205 2.282 10 10 BECERN [NH3+][C@H](CF)c1cccc(Br)c1[O-] ZINC000238685257 345108840 /nfs/dbraw/zinc/10/88/40/345108840.db2.gz PXQLMLQEYIATDL-SSDOTTSWSA-N 0 0 234.068 2.124 10 10 BECERN COc1cc2c(c([N+](=O)[O-])c1)N(C)CC=C2 ZINC000032137559 345726188 /nfs/dbraw/zinc/72/61/88/345726188.db2.gz XDUIAMBNJSOUFU-UHFFFAOYSA-N 0 0 220.228 2.066 10 10 BECERN Cc1cccc(C[N@H+]2C[C@@H](C)[C@@H](N(C)C)C2)c1O ZINC000226379611 179082362 /nfs/dbraw/zinc/08/23/62/179082362.db2.gz RHNPZSVRRYSPRG-OCCSQVGLSA-N 0 0 248.370 2.083 10 10 BECERN Nc1ccc(-n2ccc(Br)n2)cc1 ZINC000725247535 538014076 /nfs/dbraw/zinc/01/40/76/538014076.db2.gz PLGPANSAGYWJFV-UHFFFAOYSA-N 0 0 238.088 2.217 10 10 BECERN Cc1ncn(CCc2ccc(N)cc2)c1C ZINC000051925977 180287325 /nfs/dbraw/zinc/28/73/25/180287325.db2.gz UPMFOQGGAZOGBW-UHFFFAOYSA-N 0 0 215.300 2.325 10 10 BECERN FC(F)(F)O[C@H]1CNc2ccccc2N1 ZINC000616680115 351247158 /nfs/dbraw/zinc/24/71/58/351247158.db2.gz KKDYAQNYYHWIFB-QMMMGPOBSA-N 0 0 218.178 2.387 10 10 BECERN Nc1ncccc1[C@H]1CNc2ccccc2N1 ZINC000616680548 351247991 /nfs/dbraw/zinc/24/79/91/351247991.db2.gz LXISGNWRCGGOGJ-GFCCVEGCSA-N 0 0 226.283 2.243 10 10 BECERN c1nocc1[C@H]1CNc2ccccc2N1 ZINC000616681067 351248301 /nfs/dbraw/zinc/24/83/01/351248301.db2.gz RYHRADBNSLWNJX-LLVKDONJSA-N 0 0 201.229 2.253 10 10 BECERN COc1cc(Nc2ccc(N)cn2)cc(OC)c1 ZINC000034964508 351366690 /nfs/dbraw/zinc/36/66/90/351366690.db2.gz QXQWSLISMXGBGJ-UHFFFAOYSA-N 0 0 245.282 2.425 10 10 BECERN CN(C)c1ccc(OC2CC2)cc1[N+](=O)[O-] ZINC000095723797 188146474 /nfs/dbraw/zinc/14/64/74/188146474.db2.gz PYYVSHWPXQWJSM-UHFFFAOYSA-N 0 0 222.244 2.202 10 10 BECERN NC(=O)c1cccc2c(N)c3ccccc3[nH+]c12 ZINC000006117623 355883618 /nfs/dbraw/zinc/88/36/18/355883618.db2.gz XQQAEEYIUMQDHR-UHFFFAOYSA-N 0 0 237.262 2.069 10 10 BECERN O=C1CC(=O)c2c1ccc1c2CCCC1 ZINC000584616987 358281560 /nfs/dbraw/zinc/28/15/60/358281560.db2.gz CIAVSFFBZQZAGD-UHFFFAOYSA-N 0 0 200.237 2.335 10 10 BECERN Cc1ccc2c(c1)C(=O)c1occc1C2=O ZINC000584640301 358326328 /nfs/dbraw/zinc/32/63/28/358326328.db2.gz LOPJGEVLTLMYTF-UHFFFAOYSA-N 0 0 212.204 2.363 10 10 BECERN [O-]c1c(Br)cccc1C[NH+]1CCC1 ZINC000306446945 360021368 /nfs/dbraw/zinc/02/13/68/360021368.db2.gz SXGCVAVYCBUPSM-UHFFFAOYSA-N 0 0 242.116 2.360 10 10 BECERN Nc1cccnc1Sc1nccs1 ZINC000041663861 181759315 /nfs/dbraw/zinc/75/93/15/181759315.db2.gz SKIYOZZWWAUSOX-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN Oc1ccc(CNc2cccnc2)c(O)c1 ZINC000019884220 183272380 /nfs/dbraw/zinc/27/23/80/183272380.db2.gz WIHQYKAGWBMMRH-UHFFFAOYSA-N 0 0 216.240 2.105 10 10 BECERN Oc1cccc(CNc2cccnc2)c1O ZINC000041049380 183290748 /nfs/dbraw/zinc/29/07/48/183290748.db2.gz PBDJVCRXMMIGBA-UHFFFAOYSA-N 0 0 216.240 2.105 10 10 BECERN O=c1oc2ccc(Cl)cc2nc1Cl ZINC000039286806 384112128 /nfs/dbraw/zinc/11/21/28/384112128.db2.gz DXIKLNIARBDPTH-UHFFFAOYSA-N 0 0 216.023 2.495 10 10 BECERN Cc1ccc(O)c(C[N@H+](C)C[C@@H]2CCCO2)c1 ZINC000132952825 384264723 /nfs/dbraw/zinc/26/47/23/384264723.db2.gz CCEUUMMTSSVISD-ZDUSSCGKSA-N 0 0 235.327 2.311 10 10 BECERN CCC(O)(CC)C[NH2+]Cc1cccc(F)c1[O-] ZINC000158789964 384267792 /nfs/dbraw/zinc/26/77/92/384267792.db2.gz QFUCDIRKKBRXRA-UHFFFAOYSA-N 0 0 241.306 2.172 10 10 BECERN Nc1ccc(OCC2CCOCC2)cc1 ZINC000052146349 384723018 /nfs/dbraw/zinc/72/30/18/384723018.db2.gz VGQWFBBLLKGMTM-UHFFFAOYSA-N 0 0 207.273 2.074 10 10 BECERN CCC1(NC(=O)c2cccc(O)c2O)CCC1 ZINC000126552002 384808820 /nfs/dbraw/zinc/80/88/20/384808820.db2.gz YITYBVNNIRUVEV-UHFFFAOYSA-N 0 0 235.283 2.160 10 10 BECERN CCC[C@](C)(O)C[NH2+]Cc1cccc(F)c1[O-] ZINC000226608131 386345017 /nfs/dbraw/zinc/34/50/17/386345017.db2.gz PYMVYCWNSOKBTO-ZDUSSCGKSA-N 0 0 241.306 2.172 10 10 BECERN CC(C)OCCOCc1ccc(N)cc1 ZINC000019404761 167249430 /nfs/dbraw/zinc/24/94/30/167249430.db2.gz GIBICTXHMLYFGN-UHFFFAOYSA-N 0 0 209.289 2.210 10 10 BECERN CC(C)OCC[NH2+]Cc1cccc(F)c1[O-] ZINC000134126773 167241066 /nfs/dbraw/zinc/24/10/66/167241066.db2.gz FDKIRMQTRQMDEK-UHFFFAOYSA-N 0 0 227.279 2.046 10 10 BECERN CCN(Cc1ccc(N)cc1)C(=O)C(C)C ZINC000035361020 169906686 /nfs/dbraw/zinc/90/66/86/169906686.db2.gz HURKDYHEQWCFFG-UHFFFAOYSA-N 0 0 220.316 2.273 10 10 BECERN CN(C(=O)CC(F)(F)F)c1ccc(N)cc1 ZINC000034939045 172302353 /nfs/dbraw/zinc/30/23/53/172302353.db2.gz INXSJGYTMDBLLI-UHFFFAOYSA-N 0 0 232.205 2.184 10 10 BECERN COc1ccc(Cl)cc1C(=O)C(C)=O ZINC000057496807 175120053 /nfs/dbraw/zinc/12/00/53/175120053.db2.gz UCRSDOWTJGZRHC-UHFFFAOYSA-N 0 0 212.632 2.120 10 10 BECERN COc1ccc(N2CCS[C@H]2C(C)=O)cc1 ZINC000000053589 175139301 /nfs/dbraw/zinc/13/93/01/175139301.db2.gz QLTZMRKDBFXBTE-LBPRGKRZSA-N 0 0 237.324 2.164 10 10 BECERN COc1ccc([C@H](C)Nc2cnn(C)c2)c(O)c1 ZINC000035737481 175190198 /nfs/dbraw/zinc/19/01/98/175190198.db2.gz GXXRCVSLVDKFEI-VIFPVBQESA-N 0 0 247.298 2.307 10 10 BECERN COc1ccc([C@H](C)Nc2cn[nH]c2)c(O)c1 ZINC000035763613 175190401 /nfs/dbraw/zinc/19/04/01/175190401.db2.gz DJBCTYLKJLIDAC-QMMMGPOBSA-N 0 0 233.271 2.297 10 10 BECERN COc1ccc2c(c1)NCC[C@H]1CCCN21 ZINC000082368154 175211586 /nfs/dbraw/zinc/21/15/86/175211586.db2.gz AXHFTNHSXPEUOK-SNVBAGLBSA-N 0 0 218.300 2.480 10 10 BECERN COc1cccc(CNc2c(C)n[nH]c2C)c1O ZINC000036736062 175267995 /nfs/dbraw/zinc/26/79/95/175267995.db2.gz CRMNHJNGWKVSJH-UHFFFAOYSA-N 0 0 247.298 2.353 10 10 BECERN COc1cccc(NCc2ccccc2O)n1 ZINC000083357268 175278929 /nfs/dbraw/zinc/27/89/29/175278929.db2.gz YUWDTNBBTAXOQI-UHFFFAOYSA-N 0 0 230.267 2.408 10 10 BECERN C[C@@H](C(=O)Nc1ccc(N)cc1)[N@@H+]1CCC[C@@H]1C ZINC000037909698 177111792 /nfs/dbraw/zinc/11/17/92/177111792.db2.gz HFDCYCBXDYJSDB-QWRGUYRKSA-N 0 0 247.342 2.080 10 10 BECERN C[C@H]1COC[C@H](C)[NH+]1Cc1ccc(N(C)C)cc1 ZINC000093606552 177300011 /nfs/dbraw/zinc/30/00/11/177300011.db2.gz DKFCUYFJDMIVMH-STQMWFEESA-N 0 0 248.370 2.362 10 10 BECERN C[C@H]1C[C@@H]1C(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035081108 177340195 /nfs/dbraw/zinc/34/01/95/177340195.db2.gz VJLZUPYRWCYDJZ-HZMBPMFUSA-N 0 0 244.338 2.416 10 10 BECERN Cc1c(Cl)cc(Cl)c([O-])c1C[NH3+] ZINC000029221249 177596531 /nfs/dbraw/zinc/59/65/31/177596531.db2.gz MNDYVUHHRSMKHE-UHFFFAOYSA-N 0 0 206.072 2.466 10 10 BECERN CCCN1CCCc2cc(O)c(O)cc21 ZINC000039096601 534915325 /nfs/dbraw/zinc/91/53/25/534915325.db2.gz OVVPKOGWOWNLHB-UHFFFAOYSA-N 0 0 207.273 2.260 10 10 BECERN COc1ccc(N2CCC(=O)[C@H](C)C2)cc1OC ZINC000049693468 536667869 /nfs/dbraw/zinc/66/78/69/536667869.db2.gz PFPWCXRCXSYPEU-SNVBAGLBSA-N 0 0 249.310 2.119 10 10 BECERN COc1ccc(N2CCC(=O)C[C@@H]2C)c(OC)c1 ZINC000049708147 536668290 /nfs/dbraw/zinc/66/82/90/536668290.db2.gz JIUYUFAOTFZSIF-JTQLQIEISA-N 0 0 249.310 2.262 10 10 BECERN Nc1ccccc1-c1cccc(O)c1O ZINC000000897377 560179101 /nfs/dbraw/zinc/17/91/01/560179101.db2.gz WPDDFIBFWKUENN-UHFFFAOYSA-N 0 0 201.225 2.347 10 10 in-vitro BECERN C[C@H]1C[C@H]1C[NH2+]Cc1cccc(F)c1[O-] ZINC000163168958 636082155 /nfs/dbraw/zinc/08/21/55/636082155.db2.gz GDZRXPXWMJLRBA-WPRPVWTQSA-N 0 0 209.264 2.277 10 10 BECERN C[C@@H](O)[C@H](C)[NH2+]Cc1c([O-])ccc(Cl)c1F ZINC000309932865 633955456 /nfs/dbraw/zinc/95/54/56/633955456.db2.gz YTYCBNKGIYGPFP-NKWVEPMBSA-N 0 0 247.697 2.044 10 10 BECERN [O-]c1c(F)cccc1C[NH2+]CCc1ccccn1 ZINC000161607461 635165877 /nfs/dbraw/zinc/16/58/77/635165877.db2.gz KQXRBIRYFQIRAO-UHFFFAOYSA-N 0 0 246.285 2.259 10 10 BECERN C[C@]1([NH2+]Cc2cccc(F)c2[O-])CCCOC1 ZINC000226626091 640784724 /nfs/dbraw/zinc/78/47/24/640784724.db2.gz HRINMPFBSQURTN-ZDUSSCGKSA-N 0 0 239.290 2.190 10 10 BECERN C[C@H]1CCC[C@H]1C(=O)NCc1ccccc1O ZINC000230175031 641032284 /nfs/dbraw/zinc/03/22/84/641032284.db2.gz ZZQREVFHHYIBGZ-CMPLNLGQSA-N 0 0 233.311 2.445 10 10 BECERN CN(C(=O)[C@@H]1C[C@H]2C[C@H]2C1)c1ccc(N)cc1 ZINC000250236998 644749920 /nfs/dbraw/zinc/74/99/20/644749920.db2.gz OOUVEJVLKHPFRX-JGPRNRPPSA-N 0 0 230.311 2.278 10 10 BECERN CO[C@H]1C[C@H](C[NH2+]Cc2cccc(F)c2[O-])C1 ZINC000714615581 712488916 /nfs/dbraw/zinc/48/89/16/712488916.db2.gz XRZGEVVTGGEWTR-HOMQSWHASA-N 0 0 239.290 2.046 10 10 BECERN CCC(CC)(CO)[NH2+]Cc1cccc(F)c1[O-] ZINC000158755764 168329309 /nfs/dbraw/zinc/32/93/09/168329309.db2.gz XTWXSMGVEJBYGV-UHFFFAOYSA-N 0 0 241.306 2.172 10 10 BECERN Cc1cc(CNc2ccc(N)cc2)no1 ZINC000044690691 178043715 /nfs/dbraw/zinc/04/37/15/178043715.db2.gz UMVOUNYCJQVIMU-UHFFFAOYSA-N 0 0 203.245 2.177 10 10 BECERN Cc1cc(NC(=O)CCc2ccc(N)cc2)on1 ZINC000038051643 178128411 /nfs/dbraw/zinc/12/84/11/178128411.db2.gz RVUBYHDCTUEJMZ-UHFFFAOYSA-N 0 0 245.282 2.137 10 10 BECERN Cc1ccc(N=Nc2c(C)[nH]c(=O)[nH]c2=O)cc1 ZINC000101044021 178360433 /nfs/dbraw/zinc/36/04/33/178360433.db2.gz LTDLDMPSFMJSOY-FOCLMDBBSA-N 0 0 244.254 2.095 10 10 BECERN CCCC[C@@H](NO)c1ccc(O)c(O)c1 ZINC000308759335 346910254 /nfs/dbraw/zinc/91/02/54/346910254.db2.gz HJJPDOYFOZSMNC-SECBINFHSA-N 0 0 211.261 2.308 10 10 BECERN Nc1cccc2c1C(=O)C(=O)c1ccccc1-2 ZINC000013862816 343107439 /nfs/dbraw/zinc/10/74/39/343107439.db2.gz IPCICROLQBDSRE-UHFFFAOYSA-N 0 0 223.231 2.315 10 10 BECERN CCc1cc(C)nn1-c1ccc(N)cc1 ZINC000039100725 343383885 /nfs/dbraw/zinc/38/38/85/343383885.db2.gz LAVBGRFHIWCGIQ-UHFFFAOYSA-N 0 0 201.273 2.325 10 10 BECERN CCOc1cccc([C@H](CC)NO)c1O ZINC000308967805 346944051 /nfs/dbraw/zinc/94/40/51/346944051.db2.gz NQIRFOXHOXSKAO-VIFPVBQESA-N 0 0 211.261 2.221 10 10 BECERN Nc1ccc(Oc2ccccc2N)nc1 ZINC000045817194 343534962 /nfs/dbraw/zinc/53/49/62/343534962.db2.gz JROGUUGXNXYEQL-UHFFFAOYSA-N 0 0 201.229 2.038 10 10 BECERN CCOC[C@H]1CCN(c2ccc(N)cc2)C1 ZINC000409426460 343797912 /nfs/dbraw/zinc/79/79/12/343797912.db2.gz IDKSNSMHZNMVTF-NSHDSACASA-N 0 0 220.316 2.132 10 10 BECERN COC[C@H]1CN(c2ccc(N)cc2)CC1(C)C ZINC000409429677 343806034 /nfs/dbraw/zinc/80/60/34/343806034.db2.gz HVHKPZQOQCVQJI-LLVKDONJSA-N 0 0 234.343 2.378 10 10 BECERN COC[C@@H]1CC(F)(F)CN1c1ccc(N)cc1 ZINC000409431096 343809805 /nfs/dbraw/zinc/80/98/05/343809805.db2.gz JJGWXESCIBASCV-NSHDSACASA-N 0 0 242.269 2.129 10 10 BECERN COC[C@H]1CCCCN1c1ccc(N)cc1 ZINC000396013009 343811017 /nfs/dbraw/zinc/81/10/17/343811017.db2.gz RWQQOLPNVZMIBV-CYBMUJFWSA-N 0 0 220.316 2.274 10 10 BECERN Cc1ccc(C(=O)C(=O)C(F)(F)F)cc1 ZINC000138431597 345769572 /nfs/dbraw/zinc/76/95/72/345769572.db2.gz PKJSWEOFUNPGGN-UHFFFAOYSA-N 0 0 216.158 2.309 10 10 BECERN COC(=O)c1cccc(Oc2ccc(N)cn2)c1 ZINC000141122753 345859488 /nfs/dbraw/zinc/85/94/88/345859488.db2.gz XAMLKVBUITVDBL-UHFFFAOYSA-N 0 0 244.250 2.243 10 10 BECERN Cc1cccc([C@H](N)C(F)(F)F)c1O ZINC000072194646 179200690 /nfs/dbraw/zinc/20/06/90/179200690.db2.gz RATNSRRORCKLHF-QMMMGPOBSA-N 0 0 205.179 2.263 10 10 BECERN COC(=O)c1ccc(Oc2ccc(N)cc2)cn1 ZINC000201030244 347866830 /nfs/dbraw/zinc/86/68/30/347866830.db2.gz KYMNBFIAWXIYEP-UHFFFAOYSA-N 0 0 244.250 2.243 10 10 BECERN Oc1ccccc1[C@@H]1CC(c2ccncc2)=NN1 ZINC000032500969 187392288 /nfs/dbraw/zinc/39/22/88/187392288.db2.gz ZNKMHMQCDPFGBQ-ZDUSSCGKSA-N 0 0 239.278 2.226 10 10 BECERN Cc1csc(=O)n1CCc1ccc(N)cc1 ZINC000035677266 179763660 /nfs/dbraw/zinc/76/36/60/179763660.db2.gz LQXQWZVCXHHVKC-UHFFFAOYSA-N 0 0 234.324 2.043 10 10 BECERN Cc1n[nH]c(C)c1NCc1ccc(O)cc1O ZINC000036736113 179828848 /nfs/dbraw/zinc/82/88/48/179828848.db2.gz XIJNKCNZLXUKBD-UHFFFAOYSA-N 0 0 233.271 2.050 10 10 BECERN Cc1nccc(Oc2ccc(N)cc2)n1 ZINC000054936618 180207696 /nfs/dbraw/zinc/20/76/96/180207696.db2.gz UKGCHZCUVIVICY-UHFFFAOYSA-N 0 0 201.229 2.160 10 10 BECERN CCOC[C@@H]1CCCN1c1ccc(N)cc1 ZINC000409425042 350475869 /nfs/dbraw/zinc/47/58/69/350475869.db2.gz DUKWQSUIJAYQMQ-ZDUSSCGKSA-N 0 0 220.316 2.274 10 10 BECERN COc1ccc(Cl)c([O-])c1[C@@H]([NH3+])CF ZINC000306678746 350833334 /nfs/dbraw/zinc/83/33/34/350833334.db2.gz HBGIJTBSRDQBJE-LURJTMIESA-N 0 0 219.643 2.024 10 10 BECERN c1cc([C@H]2CNc3ccccc3N2)on1 ZINC000616679955 351246946 /nfs/dbraw/zinc/24/69/46/351246946.db2.gz HYOJKFJHJKGOMF-SNVBAGLBSA-N 0 0 201.229 2.253 10 10 BECERN c1ccc2c(c1)NC[C@H](c1cccnn1)N2 ZINC000616680010 351247177 /nfs/dbraw/zinc/24/71/77/351247177.db2.gz JEVMMISNSRSADW-GFCCVEGCSA-N 0 0 212.256 2.055 10 10 BECERN c1cc([C@H]2CNc3ccccc3N2)no1 ZINC000616679372 351250494 /nfs/dbraw/zinc/25/04/94/351250494.db2.gz FITCMLZRWNAXGT-LLVKDONJSA-N 0 0 201.229 2.253 10 10 BECERN [O-]c1c(F)c(Br)ccc1[C@@H]1CC[NH2+]1 ZINC000307128875 351492683 /nfs/dbraw/zinc/49/26/83/351492683.db2.gz PHXWUEVLVXJXFV-ZETCQYMHSA-N 0 0 246.079 2.328 10 10 BECERN CS[C@H]1CCN(c2ccc(N)cc2)C1 ZINC000307205598 351608575 /nfs/dbraw/zinc/60/85/75/351608575.db2.gz GSNAHOOAMNSQMS-NSHDSACASA-N 0 0 208.330 2.211 10 10 BECERN CC(=O)[C@]1(/N=N/c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000103186837 188150545 /nfs/dbraw/zinc/15/05/45/188150545.db2.gz SHMNJXDBFGZEHF-JKJHPVACSA-N 0 0 246.226 2.438 10 10 BECERN CC(=O)c1c[nH]c(-c2ccc(N(C)C)cc2)n1 ZINC000041251266 188475750 /nfs/dbraw/zinc/47/57/50/188475750.db2.gz CTGQAPRFYGQGHV-UHFFFAOYSA-N 0 0 229.283 2.345 10 10 BECERN CCCCC(=O)C(=O)c1ccc(N)cc1 ZINC000584613375 358277526 /nfs/dbraw/zinc/27/75/26/358277526.db2.gz MOQDMTYFHYFELF-UHFFFAOYSA-N 0 0 205.257 2.211 10 10 BECERN CCOC(=O)C(=O)C(=O)CCC1CCCCC1 ZINC000584601263 358258181 /nfs/dbraw/zinc/25/81/81/358258181.db2.gz HCZFOKHTOILCHU-UHFFFAOYSA-N 0 0 240.299 2.048 10 10 BECERN CCOC(=O)C(C=O)c1ccccc1OC ZINC000584604587 358263884 /nfs/dbraw/zinc/26/38/84/358263884.db2.gz XRAQUXUCJIBDFZ-CSKARUKUSA-N 0 0 222.240 2.157 10 10 BECERN O=C1CCCN1Cc1ccc(N2CCCC2)cc1 ZINC000003634895 359647908 /nfs/dbraw/zinc/64/79/08/359647908.db2.gz SPRFNYJIQJCXOH-UHFFFAOYSA-N 0 0 244.338 2.409 10 10 BECERN CC(C)c1nnc(Cc2ccc(N)cc2)[nH]1 ZINC000041058541 361219345 /nfs/dbraw/zinc/21/93/45/361219345.db2.gz NZGBEDRRLFPABK-UHFFFAOYSA-N 0 0 216.288 2.101 10 10 BECERN CCCCCC(=O)C1=C(O)C(=O)CCC1 ZINC000122642816 541392973 /nfs/dbraw/zinc/39/29/73/541392973.db2.gz IARCQBFQIYFNHF-SECBINFHSA-N 0 0 210.273 2.074 10 10 BECERN c1ccc2c(c1)NC[C@@H](c1cncnc1)N2 ZINC000616690526 369112303 /nfs/dbraw/zinc/11/23/03/369112303.db2.gz OYNRXDYBBSVLHJ-LBPRGKRZSA-N 0 0 212.256 2.055 10 10 BECERN O[C@H]1CCCN(c2ccc(-c3ncco3)cc2)C1 ZINC000208792643 370573366 /nfs/dbraw/zinc/57/33/66/370573366.db2.gz GABWSJTUGPGPPD-ZDUSSCGKSA-N 0 0 244.294 2.303 10 10 BECERN Nc1cnc(Sc2ccccn2)s1 ZINC000226767606 371739695 /nfs/dbraw/zinc/73/96/95/371739695.db2.gz CZSUOAYJXQNKMF-UHFFFAOYSA-N 0 0 209.299 2.272 10 10 BECERN [O-]c1c(Cl)ccc(F)c1[C@@H]1CC[NH2+]1 ZINC000306720775 372059347 /nfs/dbraw/zinc/05/93/47/372059347.db2.gz NWYXBMYSLPAVIY-ZETCQYMHSA-N 0 0 201.628 2.219 10 10 BECERN O=C(Nc1ccc(O)cc1)c1ccc(O)c(O)c1 ZINC000096932421 182361325 /nfs/dbraw/zinc/36/13/25/182361325.db2.gz WTSADWZDULAMFW-UHFFFAOYSA-N 0 0 245.234 2.056 10 10 BECERN Oc1ccc(C2=CSC3=NCCCN23)cc1O ZINC000105650549 183268106 /nfs/dbraw/zinc/26/81/06/183268106.db2.gz UJPIDCUCNVZJAQ-UHFFFAOYSA-N 0 0 248.307 2.205 10 10 BECERN Oc1ccc2[nH]c(-c3ccc(O)c(O)c3)nc2c1 ZINC000096906812 183278156 /nfs/dbraw/zinc/27/81/56/183278156.db2.gz LRGCDDCXCDYUPZ-UHFFFAOYSA-N 0 0 242.234 2.347 10 10 BECERN Oc1ccccc1Cn1cc[nH]c1=S ZINC000013776286 183303633 /nfs/dbraw/zinc/30/36/33/183303633.db2.gz LFVJGRJVXXWZSR-UHFFFAOYSA-N 0 0 206.270 2.300 10 10 BECERN CCC[C@@H](C)C(=O)NCc1cc(N)ccc1O ZINC000036737443 169350881 /nfs/dbraw/zinc/35/08/81/169350881.db2.gz OYRCGMUIFMELIC-SECBINFHSA-N 0 0 236.315 2.027 10 10 BECERN Cc1cc(C)c2c(n1)C(=O)c1ccccc1C2=O ZINC000001603239 383913405 /nfs/dbraw/zinc/91/34/05/383913405.db2.gz MAPSYFBBZXFEPL-UHFFFAOYSA-N 0 0 237.258 2.474 10 10 BECERN C[C@H]([NH2+]Cc1cccc(F)c1[O-])[C@H]1CCCO1 ZINC000158682615 384257978 /nfs/dbraw/zinc/25/79/78/384257978.db2.gz XZDYMRVGSCRTBO-JOYOIKCWSA-N 0 0 239.290 2.188 10 10 BECERN C[N@@H+](Cc1cccc(F)c1[O-])C[C@@H]1CCCO1 ZINC000160213067 384392687 /nfs/dbraw/zinc/39/26/87/384392687.db2.gz ZNOLIBPQXNKUSH-NSHDSACASA-N 0 0 239.290 2.142 10 10 BECERN CC[C@@H](COC)[NH2+]Cc1cccc(F)c1[O-] ZINC000165166033 385076116 /nfs/dbraw/zinc/07/61/16/385076116.db2.gz COASGGLTZLMQDZ-JTQLQIEISA-N 0 0 227.279 2.046 10 10 BECERN C[C@@H]([NH2+][C@H]1CCCOC1)c1ccc(F)cc1[O-] ZINC000109546034 385174741 /nfs/dbraw/zinc/17/47/41/385174741.db2.gz QBICLXFCBCYULK-KOLCDFICSA-N 0 0 239.290 2.361 10 10 BECERN Fc1nccc(Sc2nccs2)n1 ZINC000575463558 387043371 /nfs/dbraw/zinc/04/33/71/387043371.db2.gz VHDKLKQKWSYCFY-UHFFFAOYSA-N 0 0 213.262 2.223 10 10 BECERN [NH3+][C@H](CCF)c1cc(Cl)ccc1O ZINC000575438995 387121767 /nfs/dbraw/zinc/12/17/67/387121767.db2.gz PVIUJLIMUOMDKF-MRVPVSSYSA-N 0 0 203.644 2.405 10 10 BECERN CCC[C@@H]1C[C@@H]1NC(=O)c1cccc(O)c1O ZINC000229412995 387168476 /nfs/dbraw/zinc/16/84/76/387168476.db2.gz OIJGYGVJUIMPKN-SCZZXKLOSA-N 0 0 235.283 2.016 10 10 BECERN C[C@H]1CN(c2ccc(N)cc2)CC(C)(C)O1 ZINC000045687111 132354772 /nfs/dbraw/zinc/35/47/72/132354772.db2.gz DHFSNVNXVMUKRV-JTQLQIEISA-N 0 0 220.316 2.273 10 10 BECERN Cc1cccc(C[NH2+][C@H]2CCO[C@H]2C2CC2)c1O ZINC000224929184 134352488 /nfs/dbraw/zinc/35/24/88/134352488.db2.gz HHSHYSCFQPLPJZ-ZFWWWQNUSA-N 0 0 247.338 2.358 10 10 BECERN O=C1c2ccccc2Cc2c(O)c(O)ccc21 ZINC000013606495 397986730 /nfs/dbraw/zinc/98/67/30/397986730.db2.gz KBOKOYAHHLPGSJ-UHFFFAOYSA-N 0 0 226.231 2.233 10 10 in-vivo BECERN CC(C)O[C@H](C)C(=O)Nc1ccc(N)cc1 ZINC000054036087 167282689 /nfs/dbraw/zinc/28/26/89/167282689.db2.gz CWTBBUVYUXJSKK-SECBINFHSA-N 0 0 222.288 2.021 10 10 BECERN CCC(C)(C)OCC(=O)Nc1ccc(N)cc1 ZINC000020507782 168302900 /nfs/dbraw/zinc/30/29/00/168302900.db2.gz AQFZGOABBFZVAM-UHFFFAOYSA-N 0 0 236.315 2.413 10 10 BECERN CC[C@@](C)(CCO)[NH2+]Cc1cccc(F)c1[O-] ZINC000226615503 171165824 /nfs/dbraw/zinc/16/58/24/171165824.db2.gz QDGAPPPDGDVJPB-ZDUSSCGKSA-N 0 0 241.306 2.172 10 10 BECERN CCc1nccn1CCc1ccc(N)cc1 ZINC000042419598 172024585 /nfs/dbraw/zinc/02/45/85/172024585.db2.gz QBOHRNWCGUNRIV-UHFFFAOYSA-N 0 0 215.300 2.270 10 10 BECERN CCn1ccnc1COc1ccc(N)cc1 ZINC000054743869 172225212 /nfs/dbraw/zinc/22/52/12/172225212.db2.gz PTTBFCMDHBDKCB-UHFFFAOYSA-N 0 0 217.272 2.064 10 10 BECERN CCn1ccnc1Oc1ccc(N)cc1 ZINC000050614325 172228386 /nfs/dbraw/zinc/22/83/86/172228386.db2.gz KAIYNZYXNNVEQX-UHFFFAOYSA-N 0 0 203.245 2.278 10 10 BECERN CN(C(=O)Cc1ccccc1)c1ccc(N)cc1 ZINC000020373846 172315052 /nfs/dbraw/zinc/31/50/52/172315052.db2.gz ODQXNWNXVXSLFA-UHFFFAOYSA-N 0 0 240.306 2.474 10 10 BECERN COc1cc2c(cc1OC)N1CCC[C@H]1CCN2 ZINC000076692618 175024855 /nfs/dbraw/zinc/02/48/55/175024855.db2.gz ZTLTXZCNKWEONJ-JTQLQIEISA-N 0 0 248.326 2.488 10 10 BECERN COc1ccc(C(=O)C(C)=O)c(Cl)c1 ZINC000071518576 175053074 /nfs/dbraw/zinc/05/30/74/175053074.db2.gz CJKOWIAJFKJALT-UHFFFAOYSA-N 0 0 212.632 2.120 10 10 BECERN COc1ccc(N(C)C)cc1OC1CC1 ZINC000095728639 175136110 /nfs/dbraw/zinc/13/61/10/175136110.db2.gz FKKZQPWKTQATDL-UHFFFAOYSA-N 0 0 207.273 2.302 10 10 BECERN COc1ccc(Nc2ccc(N)cn2)cc1OC ZINC000019951311 175156149 /nfs/dbraw/zinc/15/61/49/175156149.db2.gz PUWQLPSGUVPHGZ-UHFFFAOYSA-N 0 0 245.282 2.425 10 10 BECERN COc1ccc(O)c([C@@H](C)Nc2ccn(C)n2)c1 ZINC000037560943 175159790 /nfs/dbraw/zinc/15/97/90/175159790.db2.gz ZINXXYYDPKQWDK-SECBINFHSA-N 0 0 247.298 2.307 10 10 BECERN C[C@@H]([NH2+]Cc1c(O)ccc2ccccc21)C(=O)[O-] ZINC000039193039 175895192 /nfs/dbraw/zinc/89/51/92/175895192.db2.gz MKBMTJOOGHVIKT-SECBINFHSA-N 0 0 245.278 2.108 10 10 BECERN C[C@@H]1CCCN1c1cc2c(cc1N)OCCO2 ZINC000037910233 176111601 /nfs/dbraw/zinc/11/16/01/176111601.db2.gz IQTSJROZXGJTFU-SECBINFHSA-N 0 0 234.299 2.029 10 10 BECERN C[C@@H]1C[C@@H]1CN(C)c1cc2c(cc1N)OCCO2 ZINC000104406650 176392457 /nfs/dbraw/zinc/39/24/57/176392457.db2.gz PEMPVRAUMBQMDP-NXEZZACHSA-N 0 0 248.326 2.132 10 10 BECERN C[C@@H]1C[C@H]([NH2+]Cc2cccc(F)c2[O-])CCO1 ZINC000226617617 176422224 /nfs/dbraw/zinc/42/22/24/176422224.db2.gz ACONUDNYVZHPOD-MWLCHTKSSA-N 0 0 239.290 2.188 10 10 BECERN C[C@H](NC(=O)Cc1ccc(N)cc1)c1ccco1 ZINC000035738272 176795300 /nfs/dbraw/zinc/79/53/00/176795300.db2.gz DOZNDQUNLFIDCC-JTQLQIEISA-N 0 0 244.294 2.282 10 10 BECERN C[C@H](NCC(F)(F)F)c1ccc(O)cc1O ZINC000019505456 176834670 /nfs/dbraw/zinc/83/46/70/176834670.db2.gz LCCOHHZLMKBQFB-LURJTMIESA-N 0 0 235.205 2.311 10 10 BECERN C[C@H](O)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000006030303 177016810 /nfs/dbraw/zinc/01/68/10/177016810.db2.gz SAXKEWRSGLPYPB-ZETCQYMHSA-N 0 0 242.230 2.108 10 10 BECERN C[C@H]1C[C@H]1C(=O)N(Cc1ccc(N)cc1)C1CC1 ZINC000035081110 177376185 /nfs/dbraw/zinc/37/61/85/177376185.db2.gz VJLZUPYRWCYDJZ-IINYFYTJSA-N 0 0 244.338 2.416 10 10 BECERN CC(=O)N(c1ccc(N)cc1)[C@H]1C[C@@H]1C ZINC000238853158 519471758 /nfs/dbraw/zinc/47/17/58/519471758.db2.gz ILXBGNIHEIOXEL-UFBFGSQYSA-N 0 0 204.273 2.030 10 10 BECERN CCO[C@H]1CCCN(c2ccc(N)cc2)C1 ZINC000058950022 535621796 /nfs/dbraw/zinc/62/17/96/535621796.db2.gz KXRBYJBEXKHCIS-ZDUSSCGKSA-N 0 0 220.316 2.274 10 10 BECERN COc1ccc(N2CCC(=O)C[C@@H]2C)cc1F ZINC000049710986 536668542 /nfs/dbraw/zinc/66/85/42/536668542.db2.gz HXNYAQWOHJBDRS-VIFPVBQESA-N 0 0 237.274 2.392 10 10 BECERN COc1ccc(N2CCC(=O)C[C@H]2C)cc1F ZINC000049710984 536668680 /nfs/dbraw/zinc/66/86/80/536668680.db2.gz HXNYAQWOHJBDRS-SECBINFHSA-N 0 0 237.274 2.392 10 10 BECERN COc1ccc(N2CCC3(CC2)OCCO3)cc1 ZINC000090547803 536669239 /nfs/dbraw/zinc/66/92/39/536669239.db2.gz LZXSGMCHHKIONV-UHFFFAOYSA-N 0 0 249.310 2.039 10 10 BECERN Nc1ccc(NC(=O)CCOCC2CC2)cc1 ZINC000019870569 590023501 /nfs/dbraw/zinc/02/35/01/590023501.db2.gz FYDBQAVOZLNXNB-UHFFFAOYSA-N 0 0 234.299 2.024 10 10 BECERN COc1ccc2c(c1)CCN2Cc1cncnc1 ZINC000127701739 590756864 /nfs/dbraw/zinc/75/68/64/590756864.db2.gz HHBODDZHUZLINX-UHFFFAOYSA-N 0 0 241.294 2.048 10 10 BECERN COC1CC([NH2+][C@@H](C)c2ccc(F)cc2[O-])C1 ZINC000230673187 641080996 /nfs/dbraw/zinc/08/09/96/641080996.db2.gz FTAUZNQHTQEXGB-PUSIOWJLSA-N 0 0 239.290 2.359 10 10 BECERN