smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)(CCO)[NH2+]Cc1ccn[nH]1 ZINC000283009068 168321538 /nfs/dbraw/zinc/32/15/38/168321538.db2.gz ONTZEIDTEIERTA-UHFFFAOYSA-N 0 1 211.309 1.441 50 0 BDAAMN Cc1cc(O)c(SC(=S)N(C)C)c(=O)o1 ZINC000006556530 178196852 /nfs/dbraw/zinc/19/68/52/178196852.db2.gz DFULJTJOIBZIFH-UHFFFAOYSA-N 0 1 245.325 1.592 50 0 BDAAMN Cc1cc(=O)[n-]c(C[NH+]2C[C@@H](C)C[C@H](C)C2)n1 ZINC000008764064 178202388 /nfs/dbraw/zinc/20/23/88/178202388.db2.gz LGGCXDXBASLRDT-UWVGGRQHSA-N 0 1 235.331 1.969 50 0 BDAAMN CC(C)(C)[C@H](NCc1ccsc1)C(N)=O ZINC000170603140 361788203 /nfs/dbraw/zinc/78/82/03/361788203.db2.gz YTOHWQQOIMKKRR-SECBINFHSA-N 0 1 226.345 1.738 50 0 BDAAMN CC(C)(C)[C@@H](NCc1ccsc1)C(N)=O ZINC000170603141 361788735 /nfs/dbraw/zinc/78/87/35/361788735.db2.gz YTOHWQQOIMKKRR-VIFPVBQESA-N 0 1 226.345 1.738 50 0 BDAAMN Cc1ccc(-n2c(N)c(N)c(=O)[nH]c2=S)cc1 ZINC000012462098 178346144 /nfs/dbraw/zinc/34/61/44/178346144.db2.gz RXBNZGVWEBOKDE-UHFFFAOYSA-N 0 1 248.311 1.368 50 0 BDAAMN COc1cc(C(F)(F)F)c(-c2nc[nH]n2)cn1 ZINC000000123879 342675683 /nfs/dbraw/zinc/67/56/83/342675683.db2.gz FEYTZFWKBBBGRN-UHFFFAOYSA-N 0 1 244.176 1.894 50 0 BDAAMN C[C@@H](CCN1CCN(C=O)CC1)c1ccccc1 ZINC000000214581 342680341 /nfs/dbraw/zinc/68/03/41/342680341.db2.gz ZBYBXGSMTGUTOA-AWEZNQCLSA-N 0 1 246.354 1.954 50 0 BDAAMN O=S(=O)(Nc1ncccn1)c1ccccc1 ZINC000000029133 342670050 /nfs/dbraw/zinc/67/00/50/342670050.db2.gz HLBLNLYCFFWMFF-UHFFFAOYSA-N 0 1 235.268 1.277 50 0 BDAAMN O=C1CC[C@@H]2CCCC[C@]23c2[nH]cnc2CCN13 ZINC000096027940 342699494 /nfs/dbraw/zinc/69/94/94/342699494.db2.gz GBLISLUUELRPAG-IINYFYTJSA-N 0 1 245.326 1.974 50 0 BDAAMN CC[C@@H](C(=O)[O-])[N@@H+](C)Cc1ccccc1 ZINC000001726744 342711400 /nfs/dbraw/zinc/71/14/00/342711400.db2.gz DZCZECKTQMMTSB-NSHDSACASA-N 0 1 207.273 1.982 50 0 BDAAMN O=C([O-])[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000003747876 342737319 /nfs/dbraw/zinc/73/73/19/342737319.db2.gz HUJIRQKJJFAXHV-NSHDSACASA-N 0 1 223.247 1.875 50 0 BDAAMN CCN(CC)CC(=O)Nc1ccccc1OC ZINC000004993561 342756022 /nfs/dbraw/zinc/75/60/22/342756022.db2.gz MULDTYNOXOMLNF-UHFFFAOYSA-N 0 1 236.315 1.976 50 0 BDAAMN CC(=O)N1CCN([C@@H]2CCc3ccccc32)CC1 ZINC000049719852 539009610 /nfs/dbraw/zinc/00/96/10/539009610.db2.gz DZHRQJKNAGNSMD-OAHLLOKOSA-N 0 1 244.338 1.838 50 0 BDAAMN O=C1C[C@@H](c2ccco2)Cc2[nH]ncc21 ZINC000012374904 342850435 /nfs/dbraw/zinc/85/04/35/342850435.db2.gz SXIFZWAPWBKYOJ-ZETCQYMHSA-N 0 1 202.213 1.915 50 0 BDAAMN O=C1CSC(Nc2ccc(F)cc2)=N1 ZINC000012399156 342851365 /nfs/dbraw/zinc/85/13/65/342851365.db2.gz ABBIJUYBGHHPFV-UHFFFAOYSA-N 0 1 210.233 1.867 50 0 BDAAMN O=c1[nH]c2ccccc2c(O)c1SCCO ZINC000013555251 342867589 /nfs/dbraw/zinc/86/75/89/342867589.db2.gz YKAYEPQKBSVVBC-UHFFFAOYSA-N 0 1 237.280 1.318 50 0 BDAAMN CCO[C@H]1C[C@H]([N@@H+](C)CCCC(=O)[O-])C1(C)C ZINC000133132706 398310508 /nfs/dbraw/zinc/31/05/08/398310508.db2.gz LDPZSWAHOYYVIN-QWRGUYRKSA-N 0 1 243.347 1.987 50 0 BDAAMN O=C(CCc1ccccc1F)N1CCNCC1 ZINC000019684114 342953602 /nfs/dbraw/zinc/95/36/02/342953602.db2.gz MXNMDMBGSMOTDE-UHFFFAOYSA-N 0 1 236.290 1.190 50 0 BDAAMN COc1ccc(CC[N@H+]2CCC[C@@H]2C(=O)[O-])cc1 ZINC000035301313 187208156 /nfs/dbraw/zinc/20/81/56/187208156.db2.gz RANNEZKRLUWSSL-CYBMUJFWSA-N 0 1 249.310 1.787 50 0 BDAAMN CCOc1ccccc1C(=O)N1CCNCC1 ZINC000021952010 343029067 /nfs/dbraw/zinc/02/90/67/343029067.db2.gz WPWMCYXQEOHPMU-UHFFFAOYSA-N 0 1 234.299 1.131 50 0 BDAAMN O=C(c1cc(F)cc(F)c1)N1CCNCC1 ZINC000021953285 343029723 /nfs/dbraw/zinc/02/97/23/343029723.db2.gz VAPNINRCIQNTDD-UHFFFAOYSA-N 0 1 226.226 1.010 50 0 BDAAMN CC(C)c1cc(C2N=NC(=S)O2)[nH]n1 ZINC000022503907 343050504 /nfs/dbraw/zinc/05/05/04/343050504.db2.gz PUXZHBZBLOEQGW-UHFFFAOYSA-N 0 1 210.262 1.872 50 0 BDAAMN COc1ccc(CNCc2c(C)n[nH]c2C)cn1 ZINC000036864761 187229744 /nfs/dbraw/zinc/22/97/44/187229744.db2.gz MMHCDLPESDZXHG-UHFFFAOYSA-N 0 1 246.314 1.720 50 0 BDAAMN O=S1(=O)Nc2ccccc2N1C1CCC1 ZINC000584880102 343080204 /nfs/dbraw/zinc/08/02/04/343080204.db2.gz VCSOYRIXZOJWIK-UHFFFAOYSA-N 0 1 224.285 1.716 50 0 BDAAMN C[C@H]1CN(C)CC[C@@]1(O)C(=O)c1ccccc1 ZINC000013757330 343103223 /nfs/dbraw/zinc/10/32/23/343103223.db2.gz FVSPEICUIGLILX-FZMZJTMJSA-N 0 1 233.311 1.572 50 0 BDAAMN CC(C)(C)[C@H](O)C[C@H](CO)NCc1ccco1 ZINC000283840567 187241257 /nfs/dbraw/zinc/24/12/57/187241257.db2.gz FNHHTAVDDHQMHA-ZYHUDNBSSA-N 0 1 241.331 1.527 50 0 BDAAMN COc1ccc(Cc2n[nH]c(=O)o2)cc1OC ZINC000004323870 187247349 /nfs/dbraw/zinc/24/73/49/187247349.db2.gz XVOFMHUGNUEKLL-UHFFFAOYSA-N 0 1 236.227 1.383 50 0 BDAAMN Nc1ccc2[nH]c(CCC(=O)[O-])[nH+]c2c1 ZINC000005448562 187248107 /nfs/dbraw/zinc/24/81/07/187248107.db2.gz XBFRVNBBCXFFBI-UHFFFAOYSA-N 0 1 205.217 1.162 50 0 BDAAMN Cn1cc(C(=O)N2CCNCC2)c2ccccc21 ZINC000032500290 343236682 /nfs/dbraw/zinc/23/66/82/343236682.db2.gz XFVIMJKDYOLRBO-UHFFFAOYSA-N 0 1 243.310 1.224 50 0 BDAAMN O=C1C[N@H+]2CC[C@H]1[C@H](c1ccccc1)C2 ZINC000006475804 343273948 /nfs/dbraw/zinc/27/39/48/343273948.db2.gz YPNBQPYSEMXOHR-RYUDHWBXSA-N 0 1 201.269 1.675 50 0 BDAAMN O=C1CN2CC[C@H]1[C@H](c1ccccc1)C2 ZINC000006475804 343273952 /nfs/dbraw/zinc/27/39/52/343273952.db2.gz YPNBQPYSEMXOHR-RYUDHWBXSA-N 0 1 201.269 1.675 50 0 BDAAMN COC(=O)C[C@@H](N)c1ccc(Cl)s1 ZINC000036906849 343327708 /nfs/dbraw/zinc/32/77/08/343327708.db2.gz YKYWSBSBRGBNAJ-RXMQYKEDSA-N 0 1 219.693 1.964 50 0 BDAAMN Cc1ccc(C)n1C1CCN([C@H](C)C(N)=O)CC1 ZINC000058331127 178511332 /nfs/dbraw/zinc/51/13/32/178511332.db2.gz BDDNSSDNWLNNDW-GFCCVEGCSA-N 0 1 249.358 1.616 50 0 BDAAMN C[C@@H](C[N@H+]1CCc2ccccc2C1)C(=O)[O-] ZINC000035759448 343303829 /nfs/dbraw/zinc/30/38/29/343303829.db2.gz FBFXKPZBHPXTBD-JTQLQIEISA-N 0 1 219.284 1.765 50 0 BDAAMN Cc1ccc(C(=O)N2C[C@@H](C)N[C@H](C)C2)cn1 ZINC000070075985 187258094 /nfs/dbraw/zinc/25/80/94/187258094.db2.gz NPGIXBYVPUPUHW-GHMZBOCLSA-N 0 1 233.315 1.212 50 0 BDAAMN Cc1nc(Nc2ccc(C(=O)[O-])cc2)cc(N)[nH+]1 ZINC000040162971 343397440 /nfs/dbraw/zinc/39/74/40/343397440.db2.gz YJPLTPJWODOCDP-UHFFFAOYSA-N 0 1 244.254 1.809 50 0 BDAAMN COCc1n[nH]c(-c2ccccc2N)n1 ZINC000040175765 343397941 /nfs/dbraw/zinc/39/79/41/343397941.db2.gz FZFGPMXYEBEEQG-UHFFFAOYSA-N 0 1 204.233 1.200 50 0 BDAAMN N[C@H](C(=O)Nc1cc[nH]n1)c1ccccc1 ZINC000042414788 343436532 /nfs/dbraw/zinc/43/65/32/343436532.db2.gz UTNCBGXZYDIMMH-JTQLQIEISA-N 0 1 216.244 1.048 50 0 BDAAMN CCN(Cc1ccccc1F)C[C@@H](O)CO ZINC000065384331 343778847 /nfs/dbraw/zinc/77/88/47/343778847.db2.gz SSLKHNWPDDUWOB-LLVKDONJSA-N 0 1 227.279 1.001 50 0 BDAAMN CC(C)=CC[N@@H+]1CCC[C@H]1C(=O)N(C)C ZINC000065622604 187273861 /nfs/dbraw/zinc/27/38/61/187273861.db2.gz OQMHJQMPEFEYPB-NSHDSACASA-N 0 1 210.321 1.505 50 0 BDAAMN Cc1cc(=O)[n-]c(C2([NH3+])CCCCC2)n1 ZINC000068577014 187275182 /nfs/dbraw/zinc/27/51/82/187275182.db2.gz JVTCPBJGNNVLCI-UHFFFAOYSA-N 0 1 207.277 1.196 50 0 BDAAMN CC(C)(C)c1cc(=O)[n-]c(C2([NH3+])CCCC2)n1 ZINC000071398221 187275503 /nfs/dbraw/zinc/27/55/03/187275503.db2.gz LTOFXYATIKLNBT-UHFFFAOYSA-N 0 1 235.331 1.795 50 0 BDAAMN CCN1CCN(Cc2ccncc2F)CC1 ZINC000334605811 343894122 /nfs/dbraw/zinc/89/41/22/343894122.db2.gz KYFQAOVLSUMCRC-UHFFFAOYSA-N 0 1 223.295 1.358 50 0 BDAAMN CN1CCC[C@H]1C(=O)N1CCC=C(F)C1 ZINC000334606395 343894414 /nfs/dbraw/zinc/89/44/14/343894414.db2.gz RMWVOHVGPGUFPD-JTQLQIEISA-N 0 1 212.268 1.166 50 0 BDAAMN CC(C)Cc1nc(NC(=O)c2cccnc2)n[nH]1 ZINC000095476885 187288147 /nfs/dbraw/zinc/28/81/47/187288147.db2.gz SXRGKIVKQVZKST-UHFFFAOYSA-N 0 1 245.286 1.651 50 0 BDAAMN CC(C)Cc1n[nH]c(NC(=O)c2cccnc2)n1 ZINC000095476885 187288148 /nfs/dbraw/zinc/28/81/48/187288148.db2.gz SXRGKIVKQVZKST-UHFFFAOYSA-N 0 1 245.286 1.651 50 0 BDAAMN C[C@@H]1[C@H](C)OCCN1C(=O)[C@H](N)c1ccccc1 ZINC000157530934 344191425 /nfs/dbraw/zinc/19/14/25/344191425.db2.gz UUAVANWXXWCDMM-NTZNESFSSA-N 0 1 248.326 1.322 50 0 BDAAMN CN(C)c1ccnc2sc3c([nH]cnc3=O)c21 ZINC000005081716 344936319 /nfs/dbraw/zinc/93/63/19/344936319.db2.gz ZKEYHEBYOUWRQZ-UHFFFAOYSA-N 0 1 246.295 1.599 50 0 BDAAMN Cc1cnc(C)n1CCNC(=O)C1CCCC1 ZINC000409420992 344968900 /nfs/dbraw/zinc/96/89/00/344968900.db2.gz SWOCCVJIXUHYBG-UHFFFAOYSA-N 0 1 235.331 1.806 50 0 BDAAMN CC(C)(O)[C@@H]1CCCN1Cc1nccs1 ZINC000095978836 345687021 /nfs/dbraw/zinc/68/70/21/345687021.db2.gz UKMVNXMCWCKWRV-VIFPVBQESA-N 0 1 226.345 1.878 50 0 BDAAMN Cc1cccc(CCC(=O)N2CCNC[C@H]2C)c1 ZINC000054369380 179052746 /nfs/dbraw/zinc/05/27/46/179052746.db2.gz UJQHTOQJCZOFEK-CYBMUJFWSA-N 0 1 246.354 1.748 50 0 BDAAMN Cc1cccc(NCCC[S@](C)=O)n1 ZINC000097162583 179143367 /nfs/dbraw/zinc/14/33/67/179143367.db2.gz PVJUIWDZKXJRAO-CQSZACIVSA-N 0 1 212.318 1.571 50 0 BDAAMN CC(C)[C@H](C(=O)Nc1ccncc1[O-])[NH+](C)C ZINC000195557078 347641259 /nfs/dbraw/zinc/64/12/59/347641259.db2.gz HQADLSLUZSXRKW-LLVKDONJSA-N 0 1 237.303 1.312 50 0 BDAAMN Cc1ccc(CN[C@H](C(N)=O)C(C)(C)C)nc1 ZINC000195573591 347648005 /nfs/dbraw/zinc/64/80/05/347648005.db2.gz JBASBJQLIWSLFN-LLVKDONJSA-N 0 1 235.331 1.380 50 0 BDAAMN CS(=O)(=O)Nc1ccc(-c2ccccc2)nn1 ZINC000195576970 347648514 /nfs/dbraw/zinc/64/85/14/347648514.db2.gz NBISYZSOWUREIW-UHFFFAOYSA-N 0 1 249.295 1.515 50 0 BDAAMN C[C@H]1CN(CC2=CCCOC2)C(C)(C)CO1 ZINC000184797198 349314086 /nfs/dbraw/zinc/31/40/86/349314086.db2.gz YQVHVIZVBBDOSO-NSHDSACASA-N 0 1 225.332 1.832 50 0 BDAAMN Cc1[nH+]ccn1Cc1ccc(C(=O)[O-])o1 ZINC000095854720 180269029 /nfs/dbraw/zinc/26/90/29/180269029.db2.gz GQNJZXWAYAGYQI-UHFFFAOYSA-N 0 1 206.201 1.531 50 0 BDAAMN CC[C@](C)(NC)c1nnnn1-c1ccccc1 ZINC000020198710 366076610 /nfs/dbraw/zinc/07/66/10/366076610.db2.gz DBVMUJRSWFIKSF-LBPRGKRZSA-N 0 1 231.303 1.507 50 0 BDAAMN CC(=O)NCC(C)(C)N1C[C@H](C)O[C@@H](C)C1 ZINC000041911138 187909335 /nfs/dbraw/zinc/90/93/35/187909335.db2.gz WVPRPUBFNTYSTC-UWVGGRQHSA-N 0 1 228.336 1.010 50 0 BDAAMN CC(=O)[C@](C)(O)CN(C)Cc1cccc(F)c1 ZINC000241316956 188018995 /nfs/dbraw/zinc/01/89/95/188018995.db2.gz LWKNHECUJPITCG-CYBMUJFWSA-N 0 1 239.290 1.598 50 0 BDAAMN CC(C)N(CC(N)=O)C[C@H]1CCC[N@H+]1C ZINC000328599670 188051459 /nfs/dbraw/zinc/05/14/59/188051459.db2.gz SUGSVKWGXYRJGW-SNVBAGLBSA-N 0 1 213.325 1.326 50 0 BDAAMN O=S1(=O)CC[C@H](N2CCCCCC2)C1 ZINC000004159073 353179131 /nfs/dbraw/zinc/17/91/31/353179131.db2.gz QEYOUGUMHAVMSV-JTQLQIEISA-N 0 1 217.334 1.050 50 0 BDAAMN N=C1NC(=O)C(Cc2ccccc2)S1 ZINC000018209140 181207613 /nfs/dbraw/zinc/20/76/13/181207613.db2.gz ROFCBCGLJWSTNB-QMMMGPOBSA-N 0 1 206.270 1.395 50 0 BDAAMN N[C@@H]1Cc2cc(Br)ccc2NC1=O ZINC000034368792 355834346 /nfs/dbraw/zinc/83/43/46/355834346.db2.gz ILOFLTSKJUDRAP-SSDOTTSWSA-N 0 1 241.088 1.271 50 0 BDAAMN NC(=O)C1(NCc2coc3ccccc23)CC1 ZINC000191486267 181215132 /nfs/dbraw/zinc/21/51/32/181215132.db2.gz DTSJCLJEXWRRSH-UHFFFAOYSA-N 0 1 230.267 1.540 50 0 BDAAMN CC[C@]1(O)CCCN(Cc2cnc(C)nc2)C1 ZINC000639385755 355981351 /nfs/dbraw/zinc/98/13/51/355981351.db2.gz VKISALNJOCVBAA-ZDUSSCGKSA-N 0 1 235.331 1.522 50 0 BDAAMN CN1CCN(c2nc3cnccc3s2)CC1 ZINC000618255575 356471287 /nfs/dbraw/zinc/47/12/87/356471287.db2.gz FSQDYSUTHDDYJY-UHFFFAOYSA-N 0 1 234.328 1.443 50 0 BDAAMN CCOc1ccc(NC(=O)[C@H](C)N(C)C)cc1 ZINC000075105315 356836435 /nfs/dbraw/zinc/83/64/35/356836435.db2.gz YWICYWDBBRZBKZ-JTQLQIEISA-N 0 1 236.315 1.974 50 0 BDAAMN C[C@@H]1N=C2c3ccccc3NC(=S)N2C1=O ZINC000006795588 360856877 /nfs/dbraw/zinc/85/68/77/360856877.db2.gz ATVYTAIFDKXCIU-LURJTMIESA-N 0 1 231.280 1.374 50 0 BDAAMN CCSCCN[C@H](C)c1nnc(C)[nH]1 ZINC000379585935 361108508 /nfs/dbraw/zinc/10/85/08/361108508.db2.gz QEDPNDIWDOJTKE-SSDOTTSWSA-N 0 1 214.338 1.517 50 0 BDAAMN NC1(c2noc(C(F)(F)F)n2)CCCC1 ZINC000036764927 181336615 /nfs/dbraw/zinc/33/66/15/181336615.db2.gz ZDATVPLGZZSXRW-UHFFFAOYSA-N 0 1 221.182 1.816 50 0 BDAAMN CCC[C@](C)(N)c1nc(C[C@@H]2CCCO2)no1 ZINC000036865022 361571565 /nfs/dbraw/zinc/57/15/65/361571565.db2.gz FGBMNGOWFVLSLK-CABZTGNLSA-N 0 1 239.319 1.765 50 0 BDAAMN [NH3+]CC(=O)[N-]C(=O)c1ccc(Cl)c(Cl)c1 ZINC000000395837 181349435 /nfs/dbraw/zinc/34/94/35/181349435.db2.gz GCEAYBXYMPCUKR-UHFFFAOYSA-N 0 1 247.081 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/nfs/dbraw/zinc/06/05/53/974060553.db2.gz HPZFWXFGLBSVHR-UHFFFAOYSA-N 0 1 237.332 1.998 50 0 BDAAMN C/C(=C\C(=O)N1CCNCC1)c1ccccc1F ZINC000585086614 972123253 /nfs/dbraw/zinc/12/32/53/972123253.db2.gz BWMWUFVKSWVUDI-ZHACJKMWSA-N 0 1 248.301 1.661 50 0 BDAAMN OCc1cccc(CNCc2cncnc2)c1 ZINC000222109361 972339438 /nfs/dbraw/zinc/33/94/38/972339438.db2.gz QKVDVIBGJKDGMG-UHFFFAOYSA-N 0 1 229.283 1.259 50 0 BDAAMN Cc1nc(CCN(C)Cc2cccnc2N)no1 ZINC000823714991 968556976 /nfs/dbraw/zinc/55/69/76/968556976.db2.gz CTERMKLLYAEAAE-UHFFFAOYSA-N 0 1 247.302 1.030 50 0 BDAAMN Cc1csc(O[C@@H]2CN3CCC2CC3)n1 ZINC000585652639 973918063 /nfs/dbraw/zinc/91/80/63/973918063.db2.gz QSQDJDNEMOBUQF-SNVBAGLBSA-N 0 1 224.329 1.925 50 0 BDAAMN Cc1nncn1CCN(C)Cc1cccc(O)c1 ZINC001506410512 988778808 /nfs/dbraw/zinc/77/88/08/988778808.db2.gz UKXOOGSEQFQBAI-UHFFFAOYSA-N 0 1 246.314 1.424 50 0 BDAAMN CCn1cc(CN(C)CCn2nccc2C)cn1 ZINC001506414175 988780940 /nfs/dbraw/zinc/78/09/40/988780940.db2.gz PBQULTUMELPDDL-UHFFFAOYSA-N 0 1 247.346 1.540 50 0 BDAAMN CCc1c(C)nc([C@@](C)([NH3+])CC)[n-]c1=O ZINC000070948770 398141901 /nfs/dbraw/zinc/14/19/01/398141901.db2.gz SKCJYXKKFAZHCF-NSHDSACASA-N 0 1 209.293 1.225 50 0 BDAAMN Cc1cc(CN[C@@H](C)C(N)=O)c(C)s1 ZINC000032593279 178028889 /nfs/dbraw/zinc/02/88/89/178028889.db2.gz MTCQZFYAWUBFLS-ZETCQYMHSA-N 0 1 212.318 1.328 50 0 BDAAMN Cc1cc(C(=O)N2CC(c3ccncc3)C2)n[nH]1 ZINC000072156100 398179026 /nfs/dbraw/zinc/17/90/26/398179026.db2.gz LJUQNHUDSZCBRV-UHFFFAOYSA-N 0 1 242.282 1.353 50 0 BDAAMN Cc1cc(F)ccc1C(=O)N1CCN[C@H](C)C1 ZINC000126946565 178081708 /nfs/dbraw/zinc/08/17/08/178081708.db2.gz GNJHYOHJGTYRTO-SNVBAGLBSA-N 0 1 236.290 1.568 50 0 BDAAMN O=C(CCCc1c[nH]nn1)Nc1cccc(F)c1 ZINC000170607893 361798381 /nfs/dbraw/zinc/79/83/81/361798381.db2.gz AODREKWLNOZJLA-UHFFFAOYSA-N 0 1 248.261 1.905 50 0 BDAAMN O=C(CCCc1cnn[nH]1)Nc1cccc(F)c1 ZINC000170607893 361798388 /nfs/dbraw/zinc/79/83/88/361798388.db2.gz AODREKWLNOZJLA-UHFFFAOYSA-N 0 1 248.261 1.905 50 0 BDAAMN Cc1nc(COc2ccccc2O)n[nH]1 ZINC000078506819 398259318 /nfs/dbraw/zinc/25/93/18/398259318.db2.gz QQXVJARQNALLBH-UHFFFAOYSA-N 0 1 205.217 1.398 50 0 BDAAMN Cc1ccc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)n1C ZINC000070076536 178399589 /nfs/dbraw/zinc/39/95/89/178399589.db2.gz IVEFZAOIRNPYBZ-AOOOYVTPSA-N 0 1 235.331 1.156 50 0 BDAAMN Cc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)n1C ZINC000070076538 178399894 /nfs/dbraw/zinc/39/98/94/178399894.db2.gz IVEFZAOIRNPYBZ-UWVGGRQHSA-N 0 1 235.331 1.156 50 0 BDAAMN C[C@H](O)CCc1nc2cc(N)ccc2[nH]1 ZINC000000333227 342683574 /nfs/dbraw/zinc/68/35/74/342683574.db2.gz PKDKOMSASKISIZ-ZETCQYMHSA-N 0 1 205.261 1.459 50 0 BDAAMN Cc1ccc([C@H]2NCCc3nc[nH]c32)cc1 ZINC000004637218 342749680 /nfs/dbraw/zinc/74/96/80/342749680.db2.gz SVKCSYVDFSFJPN-GFCCVEGCSA-N 0 1 213.284 1.953 50 0 BDAAMN COc1ccc(C[N@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000003749267 342737396 /nfs/dbraw/zinc/73/73/96/342737396.db2.gz FWJFSBIRBWEAJH-GFCCVEGCSA-N 0 1 249.310 1.992 50 0 BDAAMN O=c1[n-]c(=S)[nH]cc1C[NH+]1CCCCC1 ZINC000005116934 342758471 /nfs/dbraw/zinc/75/84/71/342758471.db2.gz HVNGXJJCRHNOQC-UHFFFAOYSA-N 0 1 225.317 1.045 50 0 BDAAMN CN1CCC[C@@H](C(=O)c2ccncc2)C1=O ZINC000006658269 342780669 /nfs/dbraw/zinc/78/06/69/342780669.db2.gz CTTORJWIIBULRF-JTQLQIEISA-N 0 1 218.256 1.133 50 0 BDAAMN Cc1ccc(Nc2nc(N)cc(=O)[nH]2)cc1 ZINC000007495889 342791747 /nfs/dbraw/zinc/79/17/47/342791747.db2.gz ZEASXONFDKRFFE-UHFFFAOYSA-N 0 1 216.244 1.404 50 0 BDAAMN c1nc2c([nH]1)[C@@H](c1ccc3c(c1)OCO3)NCC2 ZINC000008791942 342804801 /nfs/dbraw/zinc/80/48/01/342804801.db2.gz UIXFLQKJUPTGRF-GFCCVEGCSA-N 0 1 243.266 1.374 50 0 biogenic BDAAMN Cc1ccc(C(C)(C)CN(C)CC(N)=O)cc1 ZINC000075861725 178451056 /nfs/dbraw/zinc/45/10/56/178451056.db2.gz JDMIDNSLBBTABU-UHFFFAOYSA-N 0 1 234.343 1.690 50 0 BDAAMN C[C@H](C(=O)[O-])[N@H+]1CCc2ccccc2C1 ZINC000011797923 342843449 /nfs/dbraw/zinc/84/34/49/342843449.db2.gz WBBXROBGMOSNAC-SECBINFHSA-N 0 1 205.257 1.518 50 0 BDAAMN Fc1ccc2nc(Cn3cncn3)[nH]c2c1 ZINC000013143668 342864074 /nfs/dbraw/zinc/86/40/74/342864074.db2.gz PZFMICVTXGSQCF-UHFFFAOYSA-N 0 1 217.207 1.342 50 0 BDAAMN CCc1cc(CNC(=O)c2cc(C)no2)n[nH]1 ZINC000078669388 398313212 /nfs/dbraw/zinc/31/32/12/398313212.db2.gz UDWQPXGHRBIQMA-UHFFFAOYSA-N 0 1 234.259 1.199 50 0 BDAAMN O=C([O-])c1cc[nH+]c(NC[C@H]2CCCO2)c1 ZINC000019845276 342959984 /nfs/dbraw/zinc/95/99/84/342959984.db2.gz CRDJTFDOELBGNW-SECBINFHSA-N 0 1 222.244 1.371 50 0 BDAAMN COC(=O)Cc1c(C)[nH]n(-c2ccccc2)c1=O ZINC000020153762 342972094 /nfs/dbraw/zinc/97/20/94/342972094.db2.gz XNVYDOIXJOVBJN-LLVKDONJSA-N 0 1 246.266 1.588 50 0 BDAAMN CSc1nccc(Sc2c[nH]nn2)n1 ZINC000020031512 342966776 /nfs/dbraw/zinc/96/67/76/342966776.db2.gz GFTUIJFTYHHQHL-UHFFFAOYSA-N 0 1 225.302 1.468 50 0 BDAAMN NCC(=O)C1CCC(C(F)(F)F)CC1 ZINC000127163749 343075550 /nfs/dbraw/zinc/07/55/50/343075550.db2.gz SXNUJYPWWPQYPT-UHFFFAOYSA-N 0 1 209.211 1.883 50 0 BDAAMN Nc1ccc2[nH]cc3c(=O)[nH]nc-3c2c1 ZINC000032501659 343236704 /nfs/dbraw/zinc/23/67/04/343236704.db2.gz HFNQBHLJFYSGMN-UHFFFAOYSA-N 0 1 200.201 1.399 50 0 BDAAMN O=C(CN1CCCCC1)N1CCCCC1 ZINC000032751250 343241613 /nfs/dbraw/zinc/24/16/13/343241613.db2.gz WESZEIYOWWULAD-UHFFFAOYSA-N 0 1 210.321 1.485 50 0 BDAAMN Cc1nc(Cl)c(Br)c(=O)[nH]1 ZINC000032911341 343244323 /nfs/dbraw/zinc/24/43/23/343244323.db2.gz DKYJKLCIGBWGMF-UHFFFAOYSA-N 0 1 223.457 1.907 50 0 BDAAMN CCCC[C@@]1(C)NCCN2C(=O)CS[C@@H]21 ZINC000055502002 343274237 /nfs/dbraw/zinc/27/42/37/343274237.db2.gz IQFCOMPTRVPQIV-GHMZBOCLSA-N 0 1 228.361 1.440 50 0 biogenic BDAAMN CC(C)(C)NC(=O)[C@H]1Cc2ccccc2CN1 ZINC000034651177 343276634 /nfs/dbraw/zinc/27/66/34/343276634.db2.gz DMJXRYSGXCLCFP-GFCCVEGCSA-N 0 1 232.327 1.616 50 0 BDAAMN O=C([C@@H]1C[C@H]1c1ccc(F)cc1)N1CCNCC1 ZINC000038478387 343375495 /nfs/dbraw/zinc/37/54/95/343375495.db2.gz UBUQVJPGLZRQIQ-QWHCGFSZSA-N 0 1 248.301 1.361 50 0 BDAAMN Cn1cccc1CN1CCCO[C@H](CF)C1 ZINC000335640843 136308565 /nfs/dbraw/zinc/30/85/65/136308565.db2.gz AZSALESWBDYPBD-GFCCVEGCSA-N 0 1 226.295 1.586 50 0 BDAAMN C[C@H](O)CCCc1nc2cc(N)ccc2[nH]1 ZINC000040165610 343397813 /nfs/dbraw/zinc/39/78/13/343397813.db2.gz FPBDOTJZROIZOG-QMMMGPOBSA-N 0 1 219.288 1.849 50 0 BDAAMN CCSc1nc(Br)n[nH]1 ZINC000042383977 343435655 /nfs/dbraw/zinc/43/56/55/343435655.db2.gz LDCYJBHMHVANSU-UHFFFAOYSA-N 0 1 208.084 1.679 50 0 BDAAMN CCOc1nc2cccc(C(=O)OC)c2[nH]1 ZINC000044136285 343493114 /nfs/dbraw/zinc/49/31/14/343493114.db2.gz MOPLKVMMSFGZIR-UHFFFAOYSA-N 0 1 220.228 1.748 50 0 in-vitro BDAAMN CC(C)COCCCNc1ncnc2[nH]cnc21 ZINC000044915569 187268188 /nfs/dbraw/zinc/26/81/88/187268188.db2.gz ZWQWTGQGFCCYGF-UHFFFAOYSA-N 0 1 249.318 1.828 50 0 BDAAMN C[N@H+]1CCC[C@@H]1CNC(=O)CC(F)(F)F ZINC000065516627 187274344 /nfs/dbraw/zinc/27/43/44/187274344.db2.gz VAGYHHDLERIVKB-SSDOTTSWSA-N 0 1 224.226 1.149 50 0 BDAAMN OC[C@@H]1C[C@H](F)CN1CC1CC(F)(F)C1 ZINC000334650106 343900064 /nfs/dbraw/zinc/90/00/64/343900064.db2.gz DLICTSWFFVASEU-IUCAKERBSA-N 0 1 223.238 1.436 50 0 BDAAMN CC(C)=C[C@H]1[C@H](C(=O)NCc2c[nH]nn2)C1(C)C ZINC000097011255 187289334 /nfs/dbraw/zinc/28/93/34/187289334.db2.gz BOGYLNNCEJOBKP-WDEREUQCSA-N 0 1 248.330 1.659 50 0 BDAAMN CCOC(=O)c1cc(CN(CC)C2CC2)on1 ZINC000600840565 344382382 /nfs/dbraw/zinc/38/23/82/344382382.db2.gz ISAXMRZBHYGKON-UHFFFAOYSA-N 0 1 238.287 1.836 50 0 BDAAMN CCCn1c(=[NH2+])n(CC(=O)[O-])c2ccccc21 ZINC000000274826 344673536 /nfs/dbraw/zinc/67/35/36/344673536.db2.gz KDYGYWQAKAIKPR-UHFFFAOYSA-N 0 1 233.271 1.417 50 0 BDAAMN Cc1nnc(CN2CCC[C@@H]3CCC[C@H]32)n1C ZINC000248120760 345044739 /nfs/dbraw/zinc/04/47/39/345044739.db2.gz JZORZJKLJOHLGW-NWDGAFQWSA-N 0 1 234.347 1.888 50 0 BDAAMN COCCC[N@H+]1CCOC[C@H]1CC(C)C ZINC000072978675 345794232 /nfs/dbraw/zinc/79/42/32/345794232.db2.gz JXWWYOINWKVEMV-GFCCVEGCSA-N 0 1 215.337 1.770 50 0 BDAAMN CC(C)(C)OC(=O)C1(C(=N)NO)CC1 ZINC000669371760 537948904 /nfs/dbraw/zinc/94/89/04/537948904.db2.gz YZDNTXOAJWJLBL-UHFFFAOYSA-N 0 1 200.238 1.064 50 0 BDAAMN CCN1CCN(Cc2ccccc2F)CC1 ZINC000019536516 347338162 /nfs/dbraw/zinc/33/81/62/347338162.db2.gz IRECEWRCYUGKPY-UHFFFAOYSA-N 0 1 222.307 1.963 50 0 BDAAMN CCc1nnc(CN(C(C)C)C(C)C)n1C ZINC000195553396 347641742 /nfs/dbraw/zinc/64/17/42/347641742.db2.gz KMGVHYBVQLTEND-UHFFFAOYSA-N 0 1 224.352 1.996 50 0 BDAAMN COC(=O)[C@@H](C)Sc1n[nH]c(=S)s1 ZINC000004141436 347666425 /nfs/dbraw/zinc/66/64/25/347666425.db2.gz OVFVNXZKMPNLJV-GSVOUGTGSA-N 0 1 236.343 1.480 50 0 BDAAMN Cc1ccccc1[C@@H]1C[C@@H]1C(=O)N1CCNCC1 ZINC000237631643 179329461 /nfs/dbraw/zinc/32/94/61/179329461.db2.gz UDSLUGDATQIYHR-KBPBESRZSA-N 0 1 244.338 1.530 50 0 BDAAMN CCn1cncc1CN1C[C@@H](O)CC[C@@H]1C ZINC000399250619 323201826 /nfs/dbraw/zinc/20/18/26/323201826.db2.gz MJTVQCUOPGUHNE-JQWIXIFHSA-N 0 1 223.320 1.248 50 0 BDAAMN C(=CN=Nc1nn[n-]n1)Cc1ccccc1 ZINC000002771351 350082714 /nfs/dbraw/zinc/08/27/14/350082714.db2.gz QBWXSGSAMQGELO-MPXNMPGESA-N 0 1 214.232 1.311 50 0 BDAAMN Cc1nnc(NC(=O)c2ccccc2C)[nH]1 ZINC000069742320 180014429 /nfs/dbraw/zinc/01/44/29/180014429.db2.gz AHESJDLNPWIOFS-UHFFFAOYSA-N 0 1 216.244 1.674 50 0 BDAAMN Cc1n[nH]c(NC(=O)c2ccccc2C)n1 ZINC000069742320 180014431 /nfs/dbraw/zinc/01/44/31/180014431.db2.gz AHESJDLNPWIOFS-UHFFFAOYSA-N 0 1 216.244 1.674 50 0 BDAAMN Cc1nc(=O)c2sc3ncccc3c2[nH]1 ZINC000021774842 180074325 /nfs/dbraw/zinc/07/43/25/180074325.db2.gz VNYGKGVVYRQCCL-UHFFFAOYSA-N 0 1 217.253 1.841 50 0 BDAAMN Cc1nc2c([nH]1)CC[C@H](C(=O)Nc1ccon1)C2 ZINC000165491420 180068669 /nfs/dbraw/zinc/06/86/69/180068669.db2.gz FSCXRTAYJKXCRE-QMMMGPOBSA-N 0 1 246.270 1.450 50 0 BDAAMN Cc1[nH+]ccn1Cc1ccccc1C(=O)[O-] ZINC000019735637 180269397 /nfs/dbraw/zinc/26/93/97/180269397.db2.gz XNOSBUCGOSKJTR-UHFFFAOYSA-N 0 1 216.240 1.938 50 0 BDAAMN CN(CC(N)=O)[C@H]1CCCc2ccccc21 ZINC000007583028 350835482 /nfs/dbraw/zinc/83/54/82/350835482.db2.gz LINVJKNWUDXGGT-LBPRGKRZSA-N 0 1 218.300 1.481 50 0 BDAAMN Cc1n[nH]c(C(=O)NC2(C(F)F)CC2)c1C ZINC000334201590 352293364 /nfs/dbraw/zinc/29/33/64/352293364.db2.gz OJEWYUOUUKUTGF-UHFFFAOYSA-N 0 1 229.230 1.554 50 0 BDAAMN Cn1cc(CN2CCC(C(F)F)CC2)cn1 ZINC000334218651 352820153 /nfs/dbraw/zinc/82/01/53/352820153.db2.gz YHYPGHOMIRLRSM-UHFFFAOYSA-N 0 1 229.274 1.897 50 0 BDAAMN CN(C1CCS(=O)(=O)CC1)[C@H]1C=CCCC1 ZINC000079469697 538110581 /nfs/dbraw/zinc/11/05/81/538110581.db2.gz OFOJBGZVJPJGAL-NSHDSACASA-N 0 1 243.372 1.604 50 0 BDAAMN Fc1cccc([C@H]2NCCc3nc[nH]c32)c1 ZINC000005928269 181003404 /nfs/dbraw/zinc/00/34/04/181003404.db2.gz BEHWECGZOPAKRV-LLVKDONJSA-N 0 1 217.247 1.784 50 0 BDAAMN N[C@H](CO)C(=O)Nc1ccc2ccccc2c1 ZINC000005273800 355729255 /nfs/dbraw/zinc/72/92/55/355729255.db2.gz JOPLDMLMXHNTAX-GFCCVEGCSA-N 0 1 230.267 1.098 50 0 biogenic,in-vitro BDAAMN NC(=O)CN1CCC(CCc2ccccc2)CC1 ZINC000011154916 181230982 /nfs/dbraw/zinc/23/09/82/181230982.db2.gz BUKKHEZEQVRMQB-UHFFFAOYSA-N 0 1 246.354 1.817 50 0 BDAAMN C[C@@H]1CCN(Cc2ccncc2F)[C@@H]1CO ZINC000336217512 134137738 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/nfs/dbraw/zinc/10/65/94/166106594.db2.gz NLPNISKHBHOVIL-SECBINFHSA-N 0 1 243.104 1.505 50 0 BDAAMN CC(C)CN1CCN(c2nccs2)CC1 ZINC000058005431 166972850 /nfs/dbraw/zinc/97/28/50/166972850.db2.gz QINBNKKHWIFYPO-UHFFFAOYSA-N 0 1 225.361 1.921 50 0 BDAAMN CC/C=C(\C)C(=O)N1CCN(C(C)C)CC1 ZINC000096256091 167831737 /nfs/dbraw/zinc/83/17/37/167831737.db2.gz WHPILNZMFZEPCN-WUXMJOGZSA-N 0 1 224.348 1.895 50 0 BDAAMN CCC(=O)Nc1nc(-c2ccncc2)n[nH]1 ZINC000006461950 168246522 /nfs/dbraw/zinc/24/65/22/168246522.db2.gz YIIAXEQZLSCTHR-UHFFFAOYSA-N 0 1 217.232 1.215 50 0 BDAAMN CCC(=O)Nc1nn2c(nc(C(C)C)cc2=O)[nH]1 ZINC000010013897 168247794 /nfs/dbraw/zinc/24/77/94/168247794.db2.gz DZPKAXQVQZCOFW-UHFFFAOYSA-N 0 1 249.274 1.302 50 0 BDAAMN CCNCc1nc2ccccc2c(=O)[nH]1 ZINC000019229928 170131464 /nfs/dbraw/zinc/13/14/64/170131464.db2.gz DDJPQVGLVUJLSQ-UHFFFAOYSA-N 0 1 203.245 1.033 50 0 BDAAMN CCOC(=O)C1=C(N)Nc2ccccc2N=C1 ZINC000005499643 170192042 /nfs/dbraw/zinc/19/20/42/170192042.db2.gz 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COc1cccc(C[N@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000006677729 175258866 /nfs/dbraw/zinc/25/88/66/175258866.db2.gz GAVWJLAMGCSUFS-GFCCVEGCSA-N 0 1 235.283 1.744 50 0 BDAAMN COc1ccccc1C(=O)O[C@@H]1CCCN(C)C1 ZINC000004803323 175318689 /nfs/dbraw/zinc/31/86/89/175318689.db2.gz FOXBUUKKUYZFBW-LLVKDONJSA-N 0 1 249.310 1.946 50 0 BDAAMN COc1ccccc1[C@H]1CC[N@H+]([C@@H](C)C(=O)[O-])C1 ZINC000262413591 175354937 /nfs/dbraw/zinc/35/49/37/175354937.db2.gz YKJAYSLUDHTAAO-QWRGUYRKSA-N 0 1 249.310 1.958 50 0 BDAAMN C[C@@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1 ZINC000019473273 176067439 /nfs/dbraw/zinc/06/74/39/176067439.db2.gz UGNDVMGUDTUVJF-OCCSQVGLSA-N 0 1 246.354 1.957 50 0 BDAAMN C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 ZINC000004241155 176252908 /nfs/dbraw/zinc/25/29/08/176252908.db2.gz FMLPQHJYUZTHQS-MRVPVSSYSA-N 0 1 200.282 1.215 50 0 BDAAMN C[C@@H]1CN(C(=O)c2coc3ccccc23)CCN1 ZINC000088058888 176265391 /nfs/dbraw/zinc/26/53/91/176265391.db2.gz QRBVNBMNLGDSRX-SNVBAGLBSA-N 0 1 244.294 1.867 50 0 BDAAMN 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/nfs/dbraw/zinc/39/28/50/178392850.db2.gz HYBUAYDKCHZAGB-UHFFFAOYSA-N 0 1 210.302 1.102 50 0 BDAAMN CCn1ccnc1CN[C@H](C)[C@H](C)n1cccn1 ZINC000071882022 342670631 /nfs/dbraw/zinc/67/06/31/342670631.db2.gz UHVYLMDTSSZQQK-NEPJUHHUSA-N 0 1 247.346 1.839 50 0 BDAAMN O=c1c2ccccc2[nH]c(=S)n1CCO ZINC000000619557 342691040 /nfs/dbraw/zinc/69/10/40/342691040.db2.gz IHCXUWLMVZCHML-UHFFFAOYSA-N 0 1 222.269 1.051 50 0 BDAAMN Cc1csc(CNC[C@H]2CCCO2)n1 ZINC000004298840 342746217 /nfs/dbraw/zinc/74/62/17/342746217.db2.gz LYSRGWCTNHIBCS-SECBINFHSA-N 0 1 212.318 1.720 50 0 BDAAMN O=C1NC(=O)/C(=C/c2ccccc2Cl)N1 ZINC000002954569 342728805 /nfs/dbraw/zinc/72/88/05/342728805.db2.gz CVCARONLQOISKW-YVMONPNESA-N 0 1 222.631 1.520 50 0 BDAAMN CCCC[C@H](CC)CNC(=O)c1ncn[nH]1 ZINC000005869069 342770962 /nfs/dbraw/zinc/77/09/62/342770962.db2.gz ALUJDKSOXSVEFQ-VIFPVBQESA-N 0 1 224.308 1.751 50 0 BDAAMN CCCC[C@H](CC)CNC(=O)c1nc[nH]n1 ZINC000005869069 342770964 /nfs/dbraw/zinc/77/09/64/342770964.db2.gz 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0 BDAAMN Nc1ccc([NH+]2CCCC2)cc1C(=O)[O-] ZINC000037930131 343361203 /nfs/dbraw/zinc/36/12/03/343361203.db2.gz PXDJWGTVWILAIK-UHFFFAOYSA-N 0 1 206.245 1.567 50 0 BDAAMN Cc1nc([C@H](C)N2CCC[C@@](C)(F)C2)n[nH]1 ZINC000334646795 343900107 /nfs/dbraw/zinc/90/01/07/343900107.db2.gz NNQIAKBQXGBZIH-GZMMTYOYSA-N 0 1 226.299 1.998 50 0 BDAAMN CCc1nc(N)nc(NCc2[nH]cnc2C)c1C ZINC000095388400 344335848 /nfs/dbraw/zinc/33/58/48/344335848.db2.gz UQZHGVFNCREWJC-UHFFFAOYSA-N 0 1 246.318 1.573 50 0 BDAAMN COC(=O)CN1CC[C@H]2CCCC[C@H]2C1 ZINC000247857461 344566755 /nfs/dbraw/zinc/56/67/55/344566755.db2.gz UWQDGTPKIBAHGW-MNOVXSKESA-N 0 1 211.305 1.672 50 0 BDAAMN CCN1CCN(C(=O)/C=C\c2ccco2)CC1 ZINC000033722327 344920120 /nfs/dbraw/zinc/92/01/20/344920120.db2.gz RXPVDGJAPAEJJW-WAYWQWQTSA-N 0 1 234.299 1.457 50 0 BDAAMN CC(=O)N1CC[C@H](Cn2c(C)cnc2C2CC2)C1 ZINC000409421014 344968525 /nfs/dbraw/zinc/96/85/25/344968525.db2.gz WYRBAVULKXPBNA-LBPRGKRZSA-N 0 1 247.342 1.937 50 0 BDAAMN Cc1nnc(-c2ccc(Br)cn2)[nH]1 ZINC000061863439 345961152 /nfs/dbraw/zinc/96/11/52/345961152.db2.gz JXIMENQPNOTKHN-UHFFFAOYSA-N 0 1 239.076 1.938 50 0 BDAAMN Cc1n[nH]c(-c2ccc(Br)cn2)n1 ZINC000061863439 345961154 /nfs/dbraw/zinc/96/11/54/345961154.db2.gz JXIMENQPNOTKHN-UHFFFAOYSA-N 0 1 239.076 1.938 50 0 BDAAMN Cc1cccc(C(=O)N2CCNC[C@@H]2C)c1C ZINC000054370662 179009686 /nfs/dbraw/zinc/00/96/86/179009686.db2.gz DBJNMUQVHJCAIB-NSHDSACASA-N 0 1 232.327 1.737 50 0 BDAAMN Cc1cccc(OCC[N@H+]2CCC[C@@H]2C(=O)[O-])c1 ZINC000035302176 179165658 /nfs/dbraw/zinc/16/56/58/179165658.db2.gz UBNGNCKEVBZRHC-CYBMUJFWSA-N 0 1 249.310 1.923 50 0 BDAAMN O=C(CN1CCCC1)Nc1ccccc1 ZINC000016361943 347170403 /nfs/dbraw/zinc/17/04/03/347170403.db2.gz CIOIRYLEIVBXJB-UHFFFAOYSA-N 0 1 204.273 1.721 50 0 BDAAMN Cc1ccccc1CC(=O)N1CCN[C@@H](C)C1 ZINC000084516188 179257524 /nfs/dbraw/zinc/25/75/24/179257524.db2.gz BEYWEEMJBYQYIB-LBPRGKRZSA-N 0 1 232.327 1.358 50 0 BDAAMN CN(CC(N)=O)[C@@H]1CCCc2ccccc21 ZINC000007583022 350835720 /nfs/dbraw/zinc/83/57/20/350835720.db2.gz LINVJKNWUDXGGT-GFCCVEGCSA-N 0 1 218.300 1.481 50 0 BDAAMN CC(C)N(Cc1ccccn1)C(=O)c1ccn[nH]1 ZINC000058264383 187613398 /nfs/dbraw/zinc/61/33/98/187613398.db2.gz QZTYESDAVWZMCC-UHFFFAOYSA-N 0 1 244.298 1.856 50 0 BDAAMN CC(C)CN1CCO[C@@H](CNC(=O)C(C)C)C1 ZINC000054463253 363181515 /nfs/dbraw/zinc/18/15/15/363181515.db2.gz LERVSSGOJVKUHL-LBPRGKRZSA-N 0 1 242.363 1.115 50 0 BDAAMN CCN(CC)CC(=O)Nc1ccc(OC)cc1 ZINC000003683384 352345411 /nfs/dbraw/zinc/34/54/11/352345411.db2.gz BPSOWZDYRZLSLU-UHFFFAOYSA-N 0 1 236.315 1.976 50 0 BDAAMN CC(C)=C[C@@H]1[C@@H](C(=O)NCc2c[nH]nn2)C1(C)C ZINC000097011259 188321949 /nfs/dbraw/zinc/32/19/49/188321949.db2.gz BOGYLNNCEJOBKP-MNOVXSKESA-N 0 1 248.330 1.659 50 0 BDAAMN CC(=O)NCCc1nc2ccc(F)cc2[nH]1 ZINC000012251335 188333436 /nfs/dbraw/zinc/33/34/36/188333436.db2.gz ALRVDOVQQFJFAH-UHFFFAOYSA-N 0 1 221.235 1.381 50 0 BDAAMN CC1(C)[C@@H](O)C[C@@H]1NCc1ccncc1F ZINC000334735939 354537037 /nfs/dbraw/zinc/53/70/37/354537037.db2.gz XLFRCRPCQIZEIN-QWRGUYRKSA-N 0 1 224.279 1.470 50 0 BDAAMN CN(CC(N)=O)[C@@H]1CCc2ccccc21 ZINC000012921938 356617752 /nfs/dbraw/zinc/61/77/52/356617752.db2.gz DQDSARJIMWCDMJ-LLVKDONJSA-N 0 1 204.273 1.091 50 0 BDAAMN CC[C@H]1CCCCN1C(=O)CN1CCCC1 ZINC000048313919 358628343 /nfs/dbraw/zinc/62/83/43/358628343.db2.gz WDSICBLAYBAFJW-LBPRGKRZSA-N 0 1 224.348 1.873 50 0 BDAAMN CCn1cc(CN2CCSCC2)ccc1=O ZINC000065285959 361374806 /nfs/dbraw/zinc/37/48/06/361374806.db2.gz UOBWITUOWXRLMZ-UHFFFAOYSA-N 0 1 238.356 1.417 50 0 BDAAMN [NH3+]C1(CC(=O)[O-])CCN(Cc2ccccc2)CC1 ZINC000096896432 181331159 /nfs/dbraw/zinc/33/11/59/181331159.db2.gz PXJMSJNGOCHGJS-UHFFFAOYSA-N 0 1 248.326 1.455 50 0 BDAAMN NCC(=O)Nc1cnc2ccccc2c1 ZINC000037020264 181356665 /nfs/dbraw/zinc/35/66/65/181356665.db2.gz SPBWTYUYAUPBAO-UHFFFAOYSA-N 0 1 201.229 1.132 50 0 BDAAMN Cc1cc(=O)[n-]c(C[N@H+]2C[C@H](C)C[C@H](C)C2)n1 ZINC000012667080 370930731 /nfs/dbraw/zinc/93/07/31/370930731.db2.gz LGGCXDXBASLRDT-AOOOYVTPSA-N 0 1 235.331 1.556 50 0 BDAAMN Cc1cc(=O)[n-]c(C[N@@H+]2C[C@H](C)C[C@H](C)C2)n1 ZINC000012667080 370930735 /nfs/dbraw/zinc/93/07/35/370930735.db2.gz LGGCXDXBASLRDT-AOOOYVTPSA-N 0 1 235.331 1.556 50 0 BDAAMN CC(C)O[C@H]1CN(Cc2ccsc2)C[C@@H]1O ZINC000584888306 369035930 /nfs/dbraw/zinc/03/59/30/369035930.db2.gz VFLQJWFTSZTELK-RYUDHWBXSA-N 0 1 241.356 1.718 50 0 BDAAMN CN(C)Cc1ccc(Br)cn1 ZINC000132990693 371964028 /nfs/dbraw/zinc/96/40/28/371964028.db2.gz HGRJHRRQFVHPLJ-UHFFFAOYSA-N 0 1 215.094 1.906 50 0 BDAAMN O=C(NC1CC1)c1n[nH]c2ccccc21 ZINC000001425356 182101936 /nfs/dbraw/zinc/10/19/36/182101936.db2.gz BWDCVCREASIZKJ-UHFFFAOYSA-N 0 1 201.229 1.455 50 0 BDAAMN O=C(NC1CCCCCCC1)c1cnn[nH]1 ZINC000048889157 182115485 /nfs/dbraw/zinc/11/54/85/182115485.db2.gz IQKSXDHAZKKXFM-UHFFFAOYSA-N 0 1 222.292 1.647 50 0 BDAAMN CCCOCCNC(=O)c1[nH]nc(C)c1Cl ZINC000426556077 206050827 /nfs/dbraw/zinc/05/08/27/206050827.db2.gz XFJSKWGVPBOBRK-UHFFFAOYSA-N 0 1 245.710 1.528 50 0 BDAAMN O=C(Nc1cccc(F)c1)N1CCNCC1 ZINC000038076173 182369154 /nfs/dbraw/zinc/36/91/54/182369154.db2.gz JTJKURXIRVVZNY-UHFFFAOYSA-N 0 1 223.251 1.263 50 0 BDAAMN O=C(Nc1nc(C2CCC2)n[nH]1)C1CCC1 ZINC000097376659 182397158 /nfs/dbraw/zinc/39/71/58/182397158.db2.gz QTYLJQUYUKPPAP-UHFFFAOYSA-N 0 1 220.276 1.811 50 0 BDAAMN O=C(Nc1n[nH]c(C2CCC2)n1)C1CCC1 ZINC000097376659 182397162 /nfs/dbraw/zinc/39/71/62/182397162.db2.gz QTYLJQUYUKPPAP-UHFFFAOYSA-N 0 1 220.276 1.811 50 0 BDAAMN OC[C@H]1CCCN(Cc2cncc(F)c2)C1 ZINC000231888851 183149565 /nfs/dbraw/zinc/14/95/65/183149565.db2.gz OPENWPOZSKOQFV-JTQLQIEISA-N 0 1 224.279 1.425 50 0 BDAAMN Oc1cccc(CNc2ncnc3[nH]cnc32)c1 ZINC000013308089 183291184 /nfs/dbraw/zinc/29/11/84/183291184.db2.gz BUDWTFCZGZYQHZ-UHFFFAOYSA-N 0 1 241.254 1.671 50 0 in-vitro BDAAMN CCCN1Cc2ccccc2C[C@@H]1C(=O)NC ZINC000047851585 169211336 /nfs/dbraw/zinc/21/13/36/169211336.db2.gz XSBDXKDGYCEIEQ-CYBMUJFWSA-N 0 1 232.327 1.569 50 0 BDAAMN CCCO[C@H]1CCCN(C(=O)c2ccn[nH]2)C1 ZINC000049411852 169311726 /nfs/dbraw/zinc/31/17/26/169311726.db2.gz ZIWHTAPSYRZNGJ-JTQLQIEISA-N 0 1 237.303 1.441 50 0 BDAAMN CCCOc1ccc(CN[C@@H](C)C(N)=O)cc1 ZINC000035148813 169318388 /nfs/dbraw/zinc/31/83/88/169318388.db2.gz NAGRBZXDQGPRAG-JTQLQIEISA-N 0 1 236.315 1.439 50 0 BDAAMN c1ccc2c(c1)nnn2CN1CCCC1 ZINC000000349517 383857063 /nfs/dbraw/zinc/85/70/63/383857063.db2.gz URXUWDKSGHWDFQ-UHFFFAOYSA-N 0 1 202.261 1.485 50 0 BDAAMN S=c1[nH]nc2c(=S)[nH]c3ccccc3n12 ZINC000100203348 383902411 /nfs/dbraw/zinc/90/24/11/383902411.db2.gz FYTBEPMFYXFJKF-UHFFFAOYSA-N 0 1 234.309 1.855 50 0 BDAAMN C[C@H](C[S@](C)=O)N(C)Cc1ccccc1 ZINC000158573276 384020417 /nfs/dbraw/zinc/02/04/17/384020417.db2.gz QNVFOUAMZDXEEL-IAQYHMDHSA-N 0 1 225.357 1.885 50 0 BDAAMN CC(C)c1n[nH]c(NC(=O)[C@@H](C)n2cccc2)n1 ZINC000127999996 384073591 /nfs/dbraw/zinc/07/35/91/384073591.db2.gz LLJIKEHWLCGGSJ-SECBINFHSA-N 0 1 247.302 1.929 50 0 BDAAMN CC(C)c1nc(NC(=O)[C@@H](C)n2cccc2)n[nH]1 ZINC000127999996 384073593 /nfs/dbraw/zinc/07/35/93/384073593.db2.gz LLJIKEHWLCGGSJ-SECBINFHSA-N 0 1 247.302 1.929 50 0 BDAAMN CC[C@]1(CO)CCCN(Cc2cnc(C)cn2)C1 ZINC000091932690 384154861 /nfs/dbraw/zinc/15/48/61/384154861.db2.gz NJRDUZRICFJCQT-AWEZNQCLSA-N 0 1 249.358 1.770 50 0 BDAAMN CC(=O)N1CCN([C@H](C)c2ccccc2)CC1 ZINC000071805249 384181624 /nfs/dbraw/zinc/18/16/24/384181624.db2.gz CSPVADJKOUWDHR-GFCCVEGCSA-N 0 1 232.327 1.912 50 0 BDAAMN FC(F)(F)c1csc(NCc2c[nH]nn2)n1 ZINC000097020038 384285525 /nfs/dbraw/zinc/28/55/25/384285525.db2.gz UXETYFMAGLNMBK-UHFFFAOYSA-N 0 1 249.221 1.892 50 0 BDAAMN CC(=O)c1cc(-c2nc([C@H]3CCOC3)no2)[nH]n1 ZINC000096161041 384439034 /nfs/dbraw/zinc/43/90/34/384439034.db2.gz HINWDYMSLRUJMS-ZETCQYMHSA-N 0 1 248.242 1.166 50 0 BDAAMN O=C([O-])C[N@@H+]1CCC[C@@H](N2CCCCCC2)C1 ZINC000238159147 384517432 /nfs/dbraw/zinc/51/74/32/384517432.db2.gz OQTMSKXVMHVHPK-GFCCVEGCSA-N 0 1 240.347 1.411 50 0 BDAAMN O=C([O-])C[N@H+]1CCC[C@@H](N2CCCCCC2)C1 ZINC000238159147 384517438 /nfs/dbraw/zinc/51/74/38/384517438.db2.gz OQTMSKXVMHVHPK-GFCCVEGCSA-N 0 1 240.347 1.411 50 0 BDAAMN C[C@@H]1c2c(F)cccc2CC[N@@H+]1CC(=O)[O-] ZINC000095399532 384521586 /nfs/dbraw/zinc/52/15/86/384521586.db2.gz DFRQHENAEICHIU-MRVPVSSYSA-N 0 1 223.247 1.829 50 0 BDAAMN C[C@H](N[C@@H]1CC(=O)N(C)C1=O)c1ccccc1 ZINC000019881564 384549543 /nfs/dbraw/zinc/54/95/43/384549543.db2.gz OTIMFDDQWBRHNR-GXSJLCMTSA-N 0 1 232.283 1.095 50 0 BDAAMN C[C@@H](C[C@@H](O)c1ccco1)NCc1ncc[nH]1 ZINC000095448847 384619886 /nfs/dbraw/zinc/61/98/86/384619886.db2.gz XUHKVBLMBKXSIK-VHSXEESVSA-N 0 1 235.287 1.605 50 0 BDAAMN O=C([O-])[C@@H]1C[N@H+](Cc2ccccc2)CCC1=O ZINC000100236173 384626079 /nfs/dbraw/zinc/62/60/79/384626079.db2.gz VCQNFTHBRZIIOF-LLVKDONJSA-N 0 1 233.267 1.162 50 0 BDAAMN O=C([O-])[C@@H]1C[N@@H+](Cc2ccccc2)CCC1=O ZINC000100236173 384626084 /nfs/dbraw/zinc/62/60/84/384626084.db2.gz VCQNFTHBRZIIOF-LLVKDONJSA-N 0 1 233.267 1.162 50 0 BDAAMN O=NN1CCN(Cc2ccccc2)CC1 ZINC000022051026 384727547 /nfs/dbraw/zinc/72/75/47/384727547.db2.gz PZNHQMMDZKTYDZ-UHFFFAOYSA-N 0 1 205.261 1.486 50 0 in-vitro BDAAMN O=C([O-])C[N@@H+](C1CC1)C1Cc2ccccc2C1 ZINC000083663396 384756675 /nfs/dbraw/zinc/75/66/75/384756675.db2.gz JEBFESKGTANDNW-UHFFFAOYSA-N 0 1 231.295 1.703 50 0 BDAAMN Cc1ccc2c(c1)[C@@H](C(N)=O)NCC2(C)C ZINC000218778252 384780130 /nfs/dbraw/zinc/78/01/30/384780130.db2.gz QKCYNHLHEBPQLR-NSHDSACASA-N 0 1 218.300 1.402 50 0 BDAAMN CO[C@H]1CN(Cc2cncnc2)CC[C@@H]1C ZINC000188297655 384888627 /nfs/dbraw/zinc/88/86/27/384888627.db2.gz JDULLGWROWRSSQ-JQWIXIFHSA-N 0 1 221.304 1.333 50 0 BDAAMN COC[C@@H](O)CN[C@H](C)c1ncc(C)s1 ZINC000126123762 385210349 /nfs/dbraw/zinc/21/03/49/385210349.db2.gz BOIQJFPLRXJGRH-BDAKNGLRSA-N 0 1 230.333 1.109 50 0 BDAAMN CC(C)Cc1nc([C@@H](C)n2cncn2)n[nH]1 ZINC000065383187 385304151 /nfs/dbraw/zinc/30/41/51/385304151.db2.gz DZVPOBFEWZQWMJ-MRVPVSSYSA-N 0 1 220.280 1.204 50 0 BDAAMN Cc1ncc(C(=O)N2CCC=C(F)C2)[nH]1 ZINC000272130356 385272979 /nfs/dbraw/zinc/27/29/79/385272979.db2.gz SCKAQLILBITAQB-UHFFFAOYSA-N 0 1 209.224 1.417 50 0 BDAAMN COc1c(C)cc(C)cc1C[N@@H+]1CC[C@H]1C(=O)[O-] ZINC000215832649 385851662 /nfs/dbraw/zinc/85/16/62/385851662.db2.gz IHZVICUZHYJTJR-LBPRGKRZSA-N 0 1 249.310 1.971 50 0 BDAAMN COc1c(C)cc(C)cc1C[N@H+]1CC[C@H]1C(=O)[O-] ZINC000215832649 385851664 /nfs/dbraw/zinc/85/16/64/385851664.db2.gz IHZVICUZHYJTJR-LBPRGKRZSA-N 0 1 249.310 1.971 50 0 BDAAMN c1ncnc(NCc2n[nH]c3c2CCCCC3)n1 ZINC000219029560 385914530 /nfs/dbraw/zinc/91/45/30/385914530.db2.gz ACWXOUOMHVGZLH-UHFFFAOYSA-N 0 1 244.302 1.476 50 0 BDAAMN Cc1nc(C)c(C(=O)N2C[C@H](C)N[C@@H](C)C2)o1 ZINC000132724196 386251215 /nfs/dbraw/zinc/25/12/15/386251215.db2.gz VTBBSXADTAJVPJ-YUMQZZPRSA-N 0 1 237.303 1.114 50 0 BDAAMN CN(CCc1nccs1)Cc1cn[nH]c1 ZINC000225535604 386199994 /nfs/dbraw/zinc/19/99/94/386199994.db2.gz MLQWERHTBQENLU-UHFFFAOYSA-N 0 1 222.317 1.541 50 0 BDAAMN FC[C@H]1C[N@@H+](C[C@H]2CCSC2)CCO1 ZINC000334860313 386913081 /nfs/dbraw/zinc/91/30/81/386913081.db2.gz XMFAEQHEIHZQIG-ZJUUUORDSA-N 0 1 219.325 1.410 50 0 BDAAMN FC[C@H]1CN(C[C@H]2CCSC2)CCO1 ZINC000334860313 386913085 /nfs/dbraw/zinc/91/30/85/386913085.db2.gz XMFAEQHEIHZQIG-ZJUUUORDSA-N 0 1 219.325 1.410 50 0 BDAAMN C[C@@H](Sc1cn[nH]n1)C1CCOCC1 ZINC000521394950 387501734 /nfs/dbraw/zinc/50/17/34/387501734.db2.gz DXZPPJDWTBBQMF-SSDOTTSWSA-N 0 1 213.306 1.712 50 0 BDAAMN COC[C@H](O)CN(C)[C@H](C)c1ccccc1F ZINC000108301166 387477983 /nfs/dbraw/zinc/47/79/83/387477983.db2.gz XPQVLDFQGLIDLT-GHMZBOCLSA-N 0 1 241.306 1.826 50 0 BDAAMN Cc1ccc(-c2nc(C(=O)N(C)C)n[nH]2)c(F)c1 ZINC000426465484 387571471 /nfs/dbraw/zinc/57/14/71/387571471.db2.gz QIFUTPYORKHEAB-UHFFFAOYSA-N 0 1 248.261 1.621 50 0 BDAAMN CCC(=O)Nc1ccc2nc(CO)[nH]c2c1 ZINC000065006420 388008732 /nfs/dbraw/zinc/00/87/32/388008732.db2.gz YFJFGEVNYAUCLY-UHFFFAOYSA-N 0 1 219.244 1.404 50 0 BDAAMN c1nc2c([nH]1)[C@@H](COCc1ccccc1)NCC2 ZINC000065491799 388016510 /nfs/dbraw/zinc/01/65/10/388016510.db2.gz 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/nfs/dbraw/zinc/31/03/56/170310356.db2.gz QTEVXQPTSXEHKQ-UHFFFAOYSA-N 0 1 238.268 1.470 50 0 BDAAMN Cc1cccc(Nc2nc(=NN)cc(C)[nH]2)c1 ZINC000044845881 411711394 /nfs/dbraw/zinc/71/13/94/411711394.db2.gz MGCYQNIMHFEIMS-UHFFFAOYSA-N 0 1 229.287 2.123 50 0 BDAAMN CC[C@H](C)N(C)CC(=O)Nc1nnc(C)s1 ZINC000069738257 171305062 /nfs/dbraw/zinc/30/50/62/171305062.db2.gz MVUDOKOCSYXFIE-ZETCQYMHSA-N 0 1 242.348 1.515 50 0 BDAAMN CCn1ccnc1CN1CCN(C)C[C@@H]1C ZINC000069702792 172220345 /nfs/dbraw/zinc/22/03/45/172220345.db2.gz QYPCDYOKZCTECP-NSHDSACASA-N 0 1 222.336 1.039 50 0 BDAAMN CN1CCC[C@H](C(=O)c2ccncc2)C1=O ZINC000006658268 173040181 /nfs/dbraw/zinc/04/01/81/173040181.db2.gz CTTORJWIIBULRF-SNVBAGLBSA-N 0 1 218.256 1.133 50 0 BDAAMN CN(Cc1cccc(C(=O)[O-])c1)[C@@H]1CC[N@@H+](C)C1 ZINC000220537889 173119742 /nfs/dbraw/zinc/11/97/42/173119742.db2.gz PCJQAPGYOORZIV-CYBMUJFWSA-N 0 1 248.326 1.521 50 0 BDAAMN CN1CC[C@@H]([N@H+](C)Cc2cccc(C(=O)[O-])c2)C1 ZINC000220537889 173119743 /nfs/dbraw/zinc/11/97/43/173119743.db2.gz PCJQAPGYOORZIV-CYBMUJFWSA-N 0 1 248.326 1.521 50 0 BDAAMN CN1CC[C@@H]([N@@H+](C)Cc2cccc(C(=O)[O-])c2)C1 ZINC000220537889 173119746 /nfs/dbraw/zinc/11/97/46/173119746.db2.gz PCJQAPGYOORZIV-CYBMUJFWSA-N 0 1 248.326 1.521 50 0 BDAAMN CN1CC[C@@H](OC(=O)c2ccccc2)C1 ZINC000071773754 173128602 /nfs/dbraw/zinc/12/86/02/173128602.db2.gz CRGMQKXGMWUBIG-LLVKDONJSA-N 0 1 205.257 1.548 50 0 BDAAMN CN1CC[C@H](N[C@@H]2CCc3ccc(F)cc32)C1=O ZINC000097212529 173154988 /nfs/dbraw/zinc/15/49/88/173154988.db2.gz LAZWSECFEGSKIR-OLZOCXBDSA-N 0 1 248.301 1.633 50 0 BDAAMN CNC(=O)CSc1nc2ccc(C)cc2[nH]1 ZINC000012971005 173280183 /nfs/dbraw/zinc/28/01/83/173280183.db2.gz OYQUTKZPALWBAD-UHFFFAOYSA-N 0 1 235.312 1.709 50 0 BDAAMN CNC(=O)[C@H](NC)c1ccc(Cl)cc1 ZINC000034781293 173305202 /nfs/dbraw/zinc/30/52/02/173305202.db2.gz ODSUDGUYWWIADP-SECBINFHSA-N 0 1 212.680 1.347 50 0 BDAAMN CNC(=O)c1[nH]nc2c1C[C@H](C(C)(C)C)CC2 ZINC000075337266 173313964 /nfs/dbraw/zinc/31/39/64/173313964.db2.gz SHGGTCLXTHBEDY-MRVPVSSYSA-N 0 1 235.331 1.920 50 0 BDAAMN CNCc1nncn1-c1ccc(Cl)cc1 ZINC000061957978 173398744 /nfs/dbraw/zinc/39/87/44/173398744.db2.gz FXUIMRMOJTYABA-UHFFFAOYSA-N 0 1 222.679 1.640 50 0 BDAAMN COCCCCC(=O)N1[C@H](C)CN(C)C[C@@H]1C ZINC000095440463 174170429 /nfs/dbraw/zinc/17/04/29/174170429.db2.gz NFQLFRGXBWBSPX-TXEJJXNPSA-N 0 1 242.363 1.354 50 0 BDAAMN COCCCNC(=O)c1n[nH]c2ccccc21 ZINC000012519969 174246110 /nfs/dbraw/zinc/24/61/10/174246110.db2.gz DGFGQZTXIFJISV-UHFFFAOYSA-N 0 1 233.271 1.329 50 0 BDAAMN COc1ccc(C(=S)N2CCNCC2)cc1 ZINC000004318422 175067222 /nfs/dbraw/zinc/06/72/22/175067222.db2.gz FPEZNMUNQZAXNM-UHFFFAOYSA-N 0 1 236.340 1.276 50 0 BDAAMN COc1ccc(CNCc2cccn2C)cn1 ZINC000020520779 175108833 /nfs/dbraw/zinc/10/88/33/175108833.db2.gz KBXMCAACGYJTMJ-UHFFFAOYSA-N 0 1 231.299 1.719 50 0 BDAAMN COc1ccc([C@H]2C[C@@H](C)[N@@H+](CC(=O)[O-])C2)cc1 ZINC000237278045 175197114 /nfs/dbraw/zinc/19/71/14/175197114.db2.gz PIALFXJFPRGVIF-PWSUYJOCSA-N 0 1 249.310 1.958 50 0 BDAAMN COc1cccc(C=O)c1OCCN(C)C ZINC000006681931 175249140 /nfs/dbraw/zinc/24/91/40/175249140.db2.gz RSBAQYRFUAYLDM-UHFFFAOYSA-N 0 1 223.272 1.448 50 0 BDAAMN COc1cccc(CN2CCN(C)CC2)c1 ZINC000019536649 175259058 /nfs/dbraw/zinc/25/90/58/175259058.db2.gz VZRVGYGKOWCUPU-UHFFFAOYSA-N 0 1 220.316 1.443 50 0 BDAAMN COc1ccccc1[C@H]1CC[N@H+]([C@H](C)C(=O)[O-])C1 ZINC000262413590 175355062 /nfs/dbraw/zinc/35/50/62/175355062.db2.gz YKJAYSLUDHTAAO-MNOVXSKESA-N 0 1 249.310 1.958 50 0 BDAAMN C[C@@H](N[C@H]1CC(=O)N(C)C1=O)c1ccccc1 ZINC000004837767 175923306 /nfs/dbraw/zinc/92/33/06/175923306.db2.gz OTIMFDDQWBRHNR-KOLCDFICSA-N 0 1 232.283 1.095 50 0 BDAAMN C[C@@H]1CCCC[C@@H]1NC(=O)CN1CCCC1 ZINC000032668113 176078978 /nfs/dbraw/zinc/07/89/78/176078978.db2.gz ALDKSOPRCFWEIR-NEPJUHHUSA-N 0 1 224.348 1.777 50 0 BDAAMN C[C@@H]1CC[N@@H+](CC(=O)[O-])[C@H]2CCCC[C@@H]12 ZINC000241774022 176168218 /nfs/dbraw/zinc/16/82/18/176168218.db2.gz RMJCYTRHIVJWJV-VWYCJHECSA-N 0 1 211.305 1.972 50 0 BDAAMN C[C@@H]1CC[C@@H]2[C@@H](CCC[N@H+]2CC(=O)[O-])C1 ZINC000230273725 176217482 /nfs/dbraw/zinc/21/74/82/176217482.db2.gz LHKUHVNVIRULBI-OUAUKWLOSA-N 0 1 211.305 1.972 50 0 BDAAMN C[C@@H](C(=O)N1C[C@@H](C)N[C@H](C)C1)c1cccnc1 ZINC000252656644 176257030 /nfs/dbraw/zinc/25/70/30/176257030.db2.gz KNJLQMMFNWMUBW-IJLUTSLNSA-N 0 1 247.342 1.394 50 0 BDAAMN C[C@@H]1CN(C(=O)c2cccc3cc[nH]c32)CCN1 ZINC000088732432 176262191 /nfs/dbraw/zinc/26/21/91/176262191.db2.gz CYEGQMSSJSSRKF-SNVBAGLBSA-N 0 1 243.310 1.602 50 0 BDAAMN C[C@@H]1CN(C)c2ccccc2N(C(=O)CN)C1 ZINC000237499816 176280309 /nfs/dbraw/zinc/28/03/09/176280309.db2.gz RDLLMTDVQMOOKW-SNVBAGLBSA-N 0 1 233.315 1.064 50 0 BDAAMN C[C@H](c1ccccc1)N1CC(CO)(CO)C1 ZINC000075172900 177039152 /nfs/dbraw/zinc/03/91/52/177039152.db2.gz JELLGOQTZIVOHW-LLVKDONJSA-N 0 1 221.300 1.034 50 0 BDAAMN C[C@H]1CN(Cc2cnc[nH]2)CCC1(F)F ZINC000289772770 177260262 /nfs/dbraw/zinc/26/02/62/177260262.db2.gz LISGVILWWVUZNE-QMMMGPOBSA-N 0 1 215.247 1.887 50 0 BDAAMN C[C@@H]1CN(CCc2ccncc2)[C@@H](C)CO1 ZINC000225216292 177301882 /nfs/dbraw/zinc/30/18/82/177301882.db2.gz FJNHWCPRAHWMHH-NWDGAFQWSA-N 0 1 220.316 1.733 50 0 BDAAMN Cc1ccccc1/C=C\C(=O)N1CCN[C@@H](C)C1 ZINC000255516042 322932880 /nfs/dbraw/zinc/93/28/80/322932880.db2.gz RUGQYRJXOLOQBX-WSROAFLRSA-N 0 1 244.338 1.829 50 0 BDAAMN CC(=O)N1CCN[C@@H](Cc2ccccc2)C1 ZINC000062608769 262723996 /nfs/dbraw/zinc/72/39/96/262723996.db2.gz ZHUDHDBBTAHJBN-ZDUSSCGKSA-N 0 1 218.300 1.049 50 0 BDAAMN Cc1ccnc(NC[C@@H](CO)[C@H]2CCOC2)c1 ZINC000684601896 487945100 /nfs/dbraw/zinc/94/51/00/487945100.db2.gz JIZYWIPXJSTKCP-RYUDHWBXSA-N 0 1 236.315 1.447 50 0 BDAAMN Cc1ccc2c(c1)c(CN[C@@H]1CCOC1)nn2C ZINC000534583423 323154019 /nfs/dbraw/zinc/15/40/19/323154019.db2.gz OEXQMEHMKXONDR-LLVKDONJSA-N 0 1 245.326 1.760 50 0 BDAAMN Cc1nc2c([nH]1)C[N@@H+](CC1(C)CCOCC1)CC2 ZINC000670453090 487506934 /nfs/dbraw/zinc/50/69/34/487506934.db2.gz OKUXBAXASUOAGI-UHFFFAOYSA-N 0 1 249.358 1.893 50 0 BDAAMN CC(=O)c1ccc(NC2=NC(=O)CS2)cc1 ZINC000018080947 519082595 /nfs/dbraw/zinc/08/25/95/519082595.db2.gz JFAQMPUQYZVFGP-UHFFFAOYSA-N 0 1 234.280 1.931 50 0 BDAAMN CCc1noc(C)c1C(=O)NCCc1cnc[nH]1 ZINC000078723432 522829063 /nfs/dbraw/zinc/82/90/63/522829063.db2.gz NWBPJFNIKZUWCE-UHFFFAOYSA-N 0 1 248.286 1.241 50 0 BDAAMN Cc1ccoc1CN[C@H](C)Cn1cncn1 ZINC000089701975 525806939 /nfs/dbraw/zinc/80/69/39/525806939.db2.gz FURSTOJDNDFBHX-SNVBAGLBSA-N 0 1 220.276 1.358 50 0 BDAAMN COC(=O)N1CCN(C[C@H]2C[C@H]2C2CC2)CC1 ZINC000888096029 635367496 /nfs/dbraw/zinc/36/74/96/635367496.db2.gz HQWDURVFTIHMEY-NEPJUHHUSA-N 0 1 238.331 1.417 50 0 BDAAMN C[N@H+]1CC[C@@](C(=O)[O-])(c2ccccc2)C1 ZINC000114380365 642951942 /nfs/dbraw/zinc/95/19/42/642951942.db2.gz BLGSAZLPQQGVEH-LBPRGKRZSA-N 0 1 205.257 1.345 50 0 BDAAMN CC[C@@H]1CCC(=O)C[C@H]1N1CCOCC1 ZINC000725363208 711664373 /nfs/dbraw/zinc/66/43/73/711664373.db2.gz ZICJAIVIOZVCNY-ZYHUDNBSSA-N 0 1 211.305 1.466 50 0 BDAAMN Cc1nnc(OC[C@@H]2CCCCN2C)s1 ZINC000585651906 973919777 /nfs/dbraw/zinc/91/97/77/973919777.db2.gz ITCIPMYKHZAMDK-VIFPVBQESA-N 0 1 227.333 1.710 50 0 BDAAMN CC(C)(O)CC(=O)NOc1ccc(F)cc1 ZINC000585129986 961861238 /nfs/dbraw/zinc/86/12/38/961861238.db2.gz DKSACZAIBANVQH-UHFFFAOYSA-N 0 1 227.235 1.397 50 0 BDAAMN Cc1[nH]ncc1CN(C)C(=O)[C@H](C)n1cccc1 ZINC000952867567 974064750 /nfs/dbraw/zinc/06/47/50/974064750.db2.gz PGKNFLICMUBIRM-NSHDSACASA-N 0 1 246.314 1.739 50 0 BDAAMN Cc1cccc(OC2C[NH+](CCC(=O)[O-])C2)c1 ZINC001529187175 990335922 /nfs/dbraw/zinc/33/59/22/990335922.db2.gz OZFGIRKERYYSCI-UHFFFAOYSA-N 0 1 235.283 1.533 50 0 BDAAMN Cc1cc(NCCO)nc(-c2ccccc2O)n1 ZINC000001748427 178160942 /nfs/dbraw/zinc/16/09/42/178160942.db2.gz BAOVYPNHRHSNEZ-UHFFFAOYSA-N 0 1 245.282 1.562 50 0 BDAAMN Cc1ccc(C(=O)N2CCNC[C@@H]2C)c(C)c1 ZINC000054370392 178391676 /nfs/dbraw/zinc/39/16/76/178391676.db2.gz VHNBPSRDGBXFNC-LBPRGKRZSA-N 0 1 232.327 1.737 50 0 BDAAMN CN(CCc1ccccc1)CC(=O)N1CCCC1 ZINC000053150305 398270056 /nfs/dbraw/zinc/27/00/56/398270056.db2.gz ADTKWFDZOXGLHS-UHFFFAOYSA-N 0 1 246.354 1.783 50 0 BDAAMN Cc1ccc(C(=O)N2C[C@H](C)N[C@@H](C)C2)cn1 ZINC000070075986 178399927 /nfs/dbraw/zinc/39/99/27/178399927.db2.gz NPGIXBYVPUPUHW-QWRGUYRKSA-N 0 1 233.315 1.212 50 0 BDAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccccc1 ZINC000000139543 342676583 /nfs/dbraw/zinc/67/65/83/342676583.db2.gz XNROFTAJEGCDCT-LLVKDONJSA-N 0 1 205.257 1.736 50 0 BDAAMN c1coc(CNc2ncnc3[nH]cnc32)c1 ZINC000000001601 342669291 /nfs/dbraw/zinc/66/92/91/342669291.db2.gz QANMHLXAZMSUEX-UHFFFAOYSA-N 0 1 215.216 1.558 50 0 endogenous,world BDAAMN O=C1NC(=O)[C@@H](Nc2ccccc2)S1 ZINC000001201501 342698384 /nfs/dbraw/zinc/69/83/84/342698384.db2.gz CZKJOYVNKGANKU-QMMMGPOBSA-N 0 1 208.242 1.408 50 0 BDAAMN O=C([O-])[C@H]1CCC[N@@H+](CCc2ccccn2)C1 ZINC000004245538 342745324 /nfs/dbraw/zinc/74/53/24/342745324.db2.gz UTWQWIWCQBYOAD-NSHDSACASA-N 0 1 234.299 1.421 50 0 BDAAMN Cc1[nH]cnc1I ZINC000004352766 342747081 /nfs/dbraw/zinc/74/70/81/342747081.db2.gz YKQGANWRJDKVAD-UHFFFAOYSA-N 0 1 208.002 1.323 50 0 BDAAMN O=C([O-])[C@H]1CCC[N@H+]1Cc1cccc(F)c1 ZINC000004384281 342747472 /nfs/dbraw/zinc/74/74/72/342747472.db2.gz WYGYNDJPCNHNRS-LLVKDONJSA-N 0 1 223.247 1.875 50 0 BDAAMN O=C([O-])[C@H]1CCCC[N@H+]1Cc1ccccn1 ZINC000008699120 342802175 /nfs/dbraw/zinc/80/21/75/342802175.db2.gz IAFCDOYHRSJFAY-LLVKDONJSA-N 0 1 220.272 1.521 50 0 BDAAMN O=C([O-])c1ccc(C[NH2+]Cc2cccnc2)o1 ZINC000008702266 342802721 /nfs/dbraw/zinc/80/27/21/342802721.db2.gz VJKZJRSOKVCZNU-UHFFFAOYSA-N 0 1 232.239 1.663 50 0 BDAAMN CCOc1cc(C=O)ccc1OCCN(C)C ZINC000009237704 342810949 /nfs/dbraw/zinc/81/09/49/342810949.db2.gz DXVVPLONEXQGLR-UHFFFAOYSA-N 0 1 237.299 1.838 50 0 BDAAMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CC1 ZINC000011754551 342843033 /nfs/dbraw/zinc/84/30/33/342843033.db2.gz OPAAJZHHPZVQGC-LBPRGKRZSA-N 0 1 243.310 1.316 50 0 BDAAMN C[N@@H+](CCCC(=O)[O-])Cc1ccccc1 ZINC000011952046 342844870 /nfs/dbraw/zinc/84/48/70/342844870.db2.gz IRLUUHAUSAMJSR-UHFFFAOYSA-N 0 1 207.273 1.983 50 0 BDAAMN O=C([C@H]1Cc2ccccc2CN1)N1CCCC1 ZINC000012505328 342852697 /nfs/dbraw/zinc/85/26/97/342852697.db2.gz QCVANXRMOVLNQK-CYBMUJFWSA-N 0 1 230.311 1.323 50 0 BDAAMN CC[C@@H]1C(C)=NN(c2nc(C)cc(C)n2)C1=O ZINC000018244390 342935596 /nfs/dbraw/zinc/93/55/96/342935596.db2.gz UIHHDMDYUYLVLQ-SNVBAGLBSA-N 0 1 232.287 1.842 50 0 BDAAMN N[C@@H](C(=O)NCc1ccco1)c1ccccc1 ZINC000019507135 342949851 /nfs/dbraw/zinc/94/98/51/342949851.db2.gz SAEIUCCJXSRABA-GFCCVEGCSA-N 0 1 230.267 1.596 50 0 BDAAMN O=C(CCc1ccccc1)N1CCNCC1 ZINC000019679892 342953634 /nfs/dbraw/zinc/95/36/34/342953634.db2.gz VBXKDEVTVQJYTD-UHFFFAOYSA-N 0 1 218.300 1.051 50 0 BDAAMN Cc1ccc(NC(=O)N2CCNCC2)cc1 ZINC000020284259 342980398 /nfs/dbraw/zinc/98/03/98/342980398.db2.gz CQLSOBHHDIYRAO-UHFFFAOYSA-N 0 1 219.288 1.432 50 0 BDAAMN Cc1nc(C[NH2+][C@H](C)C(=O)[O-])cs1 ZINC000021951754 343029291 /nfs/dbraw/zinc/02/92/91/343029291.db2.gz DQBGNVNMHNJJHS-RXMQYKEDSA-N 0 1 200.263 1.014 50 0 BDAAMN CCN1CCN(C(=O)/C=C/c2ccco2)CC1 ZINC000072273034 343127709 /nfs/dbraw/zinc/12/77/09/343127709.db2.gz RXPVDGJAPAEJJW-AATRIKPKSA-N 0 1 234.299 1.457 50 0 BDAAMN Cc1ccsc1CN1CCN(CCO)CC1 ZINC000019606903 343271399 /nfs/dbraw/zinc/27/13/99/343271399.db2.gz CMTNWTDDQNGNDX-UHFFFAOYSA-N 0 1 240.372 1.166 50 0 BDAAMN C[C@H](C(N)=O)N(C)CCc1ccccc1 ZINC000048577532 343370919 /nfs/dbraw/zinc/37/09/19/343370919.db2.gz BQWAPJMKJXPEOZ-SNVBAGLBSA-N 0 1 206.289 1.035 50 0 BDAAMN C[NH+](C)[C@H](C(=O)[O-])c1c(F)cccc1F ZINC000037358259 343343914 /nfs/dbraw/zinc/34/39/14/343343914.db2.gz JZGLXYSGNXGPCJ-VIFPVBQESA-N 0 1 215.199 1.652 50 0 biogenic BDAAMN Cc1ccc(CN2CCN(C)[C@H](CCO)C2)o1 ZINC000039413500 343390102 /nfs/dbraw/zinc/39/01/02/343390102.db2.gz YYMGKCIHRLHNCI-GFCCVEGCSA-N 0 1 238.331 1.086 50 0 BDAAMN CC[C@@H]1CCCC[N@H+]1CC(=O)N1CCCC1 ZINC000058874040 343703278 /nfs/dbraw/zinc/70/32/78/343703278.db2.gz DUGNIVSCRZXNSK-GFCCVEGCSA-N 0 1 224.348 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/nfs/dbraw/zinc/37/23/22/388372322.db2.gz NDPDBKFLBMZLTK-JTQLQIEISA-N 0 1 249.314 1.538 50 0 BDAAMN Cc1cnn(CCNCc2cc(C)no2)c1 ZINC000071872091 388447406 /nfs/dbraw/zinc/44/74/06/388447406.db2.gz MBSULUGLMVXYOS-UHFFFAOYSA-N 0 1 220.276 1.278 50 0 BDAAMN Cc1cc(CN2CCC[C@@H]2Cn2cccn2)on1 ZINC000071875569 388447657 /nfs/dbraw/zinc/44/76/57/388447657.db2.gz SXGPLJJFXSFSIA-GFCCVEGCSA-N 0 1 246.314 1.844 50 0 BDAAMN CSc1cccc(C[N@@H+](C)CC(=O)[O-])c1 ZINC000067770808 388407198 /nfs/dbraw/zinc/40/71/98/388407198.db2.gz UUQRFRFTTBBGDU-UHFFFAOYSA-N 0 1 225.313 1.925 50 0 BDAAMN CNc1[nH]nc(N)c1C(=O)Nc1ccccc1 ZINC000066087658 388586419 /nfs/dbraw/zinc/58/64/19/388586419.db2.gz UIXQAQYJTFHOII-UHFFFAOYSA-N 0 1 231.259 1.286 50 0 BDAAMN CC(C)CCO[C@@H]1CC[N@@H+](CCC(=O)[O-])C1 ZINC000225454652 388701813 /nfs/dbraw/zinc/70/18/13/388701813.db2.gz VDXLYSYPXCUONR-LLVKDONJSA-N 0 1 229.320 1.598 50 0 BDAAMN C[C@@H](C(N)=O)N1CCC(c2ccccc2)CC1 ZINC000012867371 388724616 /nfs/dbraw/zinc/72/46/16/388724616.db2.gz 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0 BDAAMN Cc1ccc2c(c1)CCCN2C(=O)CN ZINC000019479079 132325522 /nfs/dbraw/zinc/32/55/22/132325522.db2.gz UECQPQKMCIIWIN-UHFFFAOYSA-N 0 1 204.273 1.233 50 0 BDAAMN C[C@@H](O)c1ccccc1N1CCN(C)CC1 ZINC000035650418 132338831 /nfs/dbraw/zinc/33/88/31/132338831.db2.gz JTKYBOZDZPRTSB-LLVKDONJSA-N 0 1 220.316 1.492 50 0 BDAAMN O=C(c1cc2[nH]cnc2cc1F)N1CCC1 ZINC000335596331 136105152 /nfs/dbraw/zinc/10/51/52/136105152.db2.gz MDAALMGNZFKICB-UHFFFAOYSA-N 0 1 219.219 1.548 50 0 BDAAMN Cc1ccc(CNCCn2cccn2)o1 ZINC000042351707 398014038 /nfs/dbraw/zinc/01/40/38/398014038.db2.gz HCEPLAVWRQMCDT-UHFFFAOYSA-N 0 1 205.261 1.574 50 0 BDAAMN CN(Cc1ccccc1)C(=O)N1CCNCC1 ZINC000022143963 397972385 /nfs/dbraw/zinc/97/23/85/397972385.db2.gz JDIKOLJCDVKAKO-UHFFFAOYSA-N 0 1 233.315 1.144 50 0 BDAAMN CCc1nsc(N(C)Cc2cn[nH]c2C)n1 ZINC000585092143 487577130 /nfs/dbraw/zinc/57/71/30/487577130.db2.gz GTUADUGPUBKFGO-UHFFFAOYSA-N 0 1 237.332 1.768 50 0 BDAAMN C[N@@H+](Cc1cccc(C(=O)[O-])c1)CC1(C)COC1 ZINC000534644767 487604447 /nfs/dbraw/zinc/60/44/47/487604447.db2.gz AWCIMZOMNWLDRD-UHFFFAOYSA-N 0 1 249.310 1.853 50 0 BDAAMN Brc1nc(-c2cccnc2)n[nH]1 ZINC000040162920 166107536 /nfs/dbraw/zinc/10/75/36/166107536.db2.gz SKNKBPWBMOKIQC-UHFFFAOYSA-N 0 1 225.049 1.629 50 0 BDAAMN CCOc1ccc(Nc2c(O)c(=O)c2=O)cc1 ZINC000101570751 410776440 /nfs/dbraw/zinc/77/64/40/410776440.db2.gz MKJKVNWVZOAENH-UHFFFAOYSA-N 0 1 233.223 1.131 50 0 BDAAMN COC(=O)CCN(Cc1ccco1)C1CC1 ZINC000045915136 411150014 /nfs/dbraw/zinc/15/00/14/411150014.db2.gz VGUYUYNGKGNJPV-UHFFFAOYSA-N 0 1 223.272 1.807 50 0 BDAAMN CC(=O)c1cccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000047240293 411118300 /nfs/dbraw/zinc/11/83/00/411118300.db2.gz LDONAKYWXMBVBA-GHMZBOCLSA-N 0 1 248.238 1.493 50 0 BDAAMN CC1=NNC(=O)[C@@H]1Cc1cccc(C)c1 ZINC000100127813 168137056 /nfs/dbraw/zinc/13/70/56/168137056.db2.gz QTCCPVGNTDVCCQ-LLVKDONJSA-N 0 1 202.257 1.659 50 0 BDAAMN CCC(C)(C)NCc1nnnn1C1CC1 ZINC000060857118 168299618 /nfs/dbraw/zinc/29/96/18/168299618.db2.gz BPCOHOSOQHGDIM-UHFFFAOYSA-N 0 1 209.297 1.286 50 0 BDAAMN CCN1C[C@@H](c2ccccc2)[C@@](F)(CO)C1 ZINC000336256413 170031929 /nfs/dbraw/zinc/03/19/29/170031929.db2.gz AGUMVWMAWYHFHF-STQMWFEESA-N 0 1 223.291 1.806 50 0 BDAAMN CCOC(=O)N1CCN(C(C)C)CC1 ZINC000005856194 170239780 /nfs/dbraw/zinc/23/97/80/170239780.db2.gz HRMZRPQIFGCXML-UHFFFAOYSA-N 0 1 200.282 1.169 50 0 BDAAMN CCOC(=O)[C@@]1(C)CCCN1CCCOC ZINC000089978196 170262401 /nfs/dbraw/zinc/26/24/01/170262401.db2.gz OFOIBSMRLSBDAL-GFCCVEGCSA-N 0 1 229.320 1.441 50 0 BDAAMN CCOC(=O)c1cccc2nc(N)[nH]c21 ZINC000075947215 170299326 /nfs/dbraw/zinc/29/93/26/170299326.db2.gz NFAQZLYBYSMEPE-UHFFFAOYSA-N 0 1 205.217 1.322 50 0 BDAAMN CCOCCN(C)Cc1cccnc1C ZINC000097051125 170390561 /nfs/dbraw/zinc/39/05/61/170390561.db2.gz NSRAJURCTDDGPC-UHFFFAOYSA-N 0 1 208.305 1.858 50 0 BDAAMN COc1ccc(-c2cc(=O)[nH]c(NC#N)n2)cc1 ZINC000020249764 411712680 /nfs/dbraw/zinc/71/26/80/411712680.db2.gz DXXNSGQXXSNMTL-UHFFFAOYSA-N 0 1 242.238 1.751 50 0 BDAAMN Cc1cc(=NN)nc(Nc2ccc(F)cc2)[nH]1 ZINC000044845921 411654734 /nfs/dbraw/zinc/65/47/34/411654734.db2.gz WSEREEXTFGBXQN-UHFFFAOYSA-N 0 1 233.250 1.953 50 0 BDAAMN CCn1c(=S)[n-]nc1C1CC[NH2+]CC1 ZINC000020214097 172143500 /nfs/dbraw/zinc/14/35/00/172143500.db2.gz KWMGWFOLDARAPH-UHFFFAOYSA-N 0 1 212.322 1.428 50 0 BDAAMN CCn1cc(CN2CCCSCC2)cn1 ZINC000097058718 172163180 /nfs/dbraw/zinc/16/31/80/172163180.db2.gz HWTWECHTTYRCAP-UHFFFAOYSA-N 0 1 225.361 1.842 50 0 BDAAMN CCn1nccc1CN(C)CCc1ccncc1 ZINC000183758689 172264941 /nfs/dbraw/zinc/26/49/41/172264941.db2.gz CYJVTYULLOWULE-UHFFFAOYSA-N 0 1 244.342 1.973 50 0 BDAAMN CN(C(=O)[C@H](N)c1ccccc1)C1CC1 ZINC000087297977 172331813 /nfs/dbraw/zinc/33/18/13/172331813.db2.gz LAHNUGWJJBCUNK-LLVKDONJSA-N 0 1 204.273 1.307 50 0 BDAAMN C[N@H+]1CCC[C@@]1(CCCc1cccnc1)C(=O)[O-] ZINC000072344197 173039892 /nfs/dbraw/zinc/03/98/92/173039892.db2.gz KOBKRQZIIZGCBI-AWEZNQCLSA-N 0 1 248.326 1.953 50 0 BDAAMN C[N@H+]1CCC[C@]1(CCCc1ccccn1)C(=O)[O-] ZINC000072343766 173063094 /nfs/dbraw/zinc/06/30/94/173063094.db2.gz QZQZLYTZLQHUHD-CQSZACIVSA-N 0 1 248.326 1.953 50 0 BDAAMN CNC(=O)c1[nH]nc2c1C[C@@H](C(C)(C)C)CC2 ZINC000075337268 173313758 /nfs/dbraw/zinc/31/37/58/173313758.db2.gz SHGGTCLXTHBEDY-QMMMGPOBSA-N 0 1 235.331 1.920 50 0 BDAAMN COCCN1CCN(Cc2ccccn2)C[C@@H]1C ZINC000069840645 174309392 /nfs/dbraw/zinc/30/93/92/174309392.db2.gz KFPYGNRSUDYDSO-ZDUSSCGKSA-N 0 1 249.358 1.234 50 0 BDAAMN COCCN1CCc2ccc(OC)cc2C1 ZINC000170593046 174315476 /nfs/dbraw/zinc/31/54/76/174315476.db2.gz DLAQPRGVZLGSHS-UHFFFAOYSA-N 0 1 221.300 1.700 50 0 BDAAMN COc1ccc(/C=C2\NC(=O)NC2=O)c(C)c1 ZINC000033348117 175048483 /nfs/dbraw/zinc/04/84/83/175048483.db2.gz SWRWCPIZEXVDKC-POHAHGRESA-N 0 1 232.239 1.184 50 0 BDAAMN COc1ccc(C[N@H+]2CC[C@@H](C(=O)[O-])C2)cc1 ZINC000020357921 175101539 /nfs/dbraw/zinc/10/15/39/175101539.db2.gz WSTCPBQWRCQFKL-LLVKDONJSA-N 0 1 235.283 1.602 50 0 BDAAMN COc1ccc([C@@H]2[C@@H](CO)CC[N@H+]2C)cc1 ZINC000101398079 175186013 /nfs/dbraw/zinc/18/60/13/175186013.db2.gz BNBDNQGLPMOONQ-DGCLKSJQSA-N 0 1 221.300 1.680 50 0 BDAAMN COc1cccc(C(=O)N2CCCN(C)CC2)c1 ZINC000006742027 175243398 /nfs/dbraw/zinc/24/33/98/175243398.db2.gz LLCWHPWNQXUJGL-UHFFFAOYSA-N 0 1 248.326 1.473 50 0 BDAAMN COc1cccc([C@@H](N)c2nccn2C)c1 ZINC000007738531 175288927 /nfs/dbraw/zinc/28/89/27/175288927.db2.gz RDRPMEIUVQBCHF-LLVKDONJSA-N 0 1 217.272 1.477 50 0 BDAAMN COc1cccc([C@@H]2CCC[N@H+]2CC(=O)[O-])c1 ZINC000237319286 175289681 /nfs/dbraw/zinc/28/96/81/175289681.db2.gz NBCQQSMVTRHXHN-LBPRGKRZSA-N 0 1 235.283 1.917 50 0 BDAAMN COc1ccccc1C(=O)NCc1n[nH]c(C)n1 ZINC000071882346 175318513 /nfs/dbraw/zinc/31/85/13/175318513.db2.gz AXUXRLNSEGWCPL-UHFFFAOYSA-N 0 1 246.270 1.052 50 0 BDAAMN COc1ccccc1C(=O)O[C@H]1CCCN(C)C1 ZINC000004803318 175319215 /nfs/dbraw/zinc/31/92/15/175319215.db2.gz FOXBUUKKUYZFBW-NSHDSACASA-N 0 1 249.310 1.946 50 0 BDAAMN COc1ccccc1[C@@H]1CC[N@H+]([C@H](C)C(=O)[O-])C1 ZINC000262413588 175349112 /nfs/dbraw/zinc/34/91/12/175349112.db2.gz YKJAYSLUDHTAAO-GHMZBOCLSA-N 0 1 249.310 1.958 50 0 BDAAMN C[C@@H](C1CCCCC1)n1c(CN)n[nH]c1=O ZINC000065380501 175637337 /nfs/dbraw/zinc/63/73/37/175637337.db2.gz LZFIDTNDRXFOQW-QMMMGPOBSA-N 0 1 224.308 1.171 50 0 BDAAMN C[C@@H]1CCCN(CC(=O)NCc2ccco2)C1 ZINC000014193732 176096091 /nfs/dbraw/zinc/09/60/91/176096091.db2.gz KAZUEJVJKUDNMB-LLVKDONJSA-N 0 1 236.315 1.628 50 0 BDAAMN C[C@@H]1CN(C(=O)[C@@H]2CNCCO2)c2ccccc21 ZINC000237451305 176255876 /nfs/dbraw/zinc/25/58/76/176255876.db2.gz VIJGAVOZHNBSJC-MFKMUULPSA-N 0 1 246.310 1.125 50 0 BDAAMN C[C@@H]1CO[C@H](c2ccccc2)C[N@H+]1CCC(=O)[O-] ZINC000265291360 176347992 /nfs/dbraw/zinc/34/79/92/176347992.db2.gz ZQZXGWUMKGAXPI-YPMHNXCESA-N 0 1 249.310 1.923 50 0 BDAAMN C[C@H]1CCCCN1C(=O)[C@@H](N)Cc1ccccc1 ZINC000019473275 177073291 /nfs/dbraw/zinc/07/32/91/177073291.db2.gz UGNDVMGUDTUVJF-JSGCOSHPSA-N 0 1 246.354 1.957 50 0 BDAAMN C[C@H]1CN(C(=O)CCc2ccncc2)C[C@H](C)N1 ZINC000132719517 177215894 /nfs/dbraw/zinc/21/58/94/177215894.db2.gz ANKXBIRNLBMBKD-RYUDHWBXSA-N 0 1 247.342 1.223 50 0 BDAAMN C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1 ZINC000034781539 177221981 /nfs/dbraw/zinc/22/19/81/177221981.db2.gz NUZXPHIQZUYMOR-IUCAKERBSA-N 0 1 214.309 1.604 50 0 BDAAMN C[C@H]1CN(C)C[C@H](C)N1C(=O)Cc1cccnc1 ZINC000095440455 177235534 /nfs/dbraw/zinc/23/55/34/177235534.db2.gz HBWVXUKWEFNEHD-RYUDHWBXSA-N 0 1 247.342 1.175 50 0 BDAAMN C[C@H]1CN(C)c2ccccc2C[N@H+]1CC(=O)[O-] ZINC000237662260 177241382 /nfs/dbraw/zinc/24/13/82/177241382.db2.gz RCDORLOCZVTPQM-JTQLQIEISA-N 0 1 234.299 1.412 50 0 BDAAMN O=C(c1cccc2c[nH]nc21)N1CCC[C@H]1CO ZINC000133394555 325293381 /nfs/dbraw/zinc/29/33/81/325293381.db2.gz UJHIOKKVRGQNEZ-JTQLQIEISA-N 0 1 245.282 1.160 50 0 BDAAMN CC1(C)CN(Cc2cncnc2)C[C@]1(C)O ZINC000091462432 488053781 /nfs/dbraw/zinc/05/37/81/488053781.db2.gz CRNAZCSUICAFTQ-LBPRGKRZSA-N 0 1 221.304 1.069 50 0 BDAAMN COc1cc(F)ccc1CN1CC[C@H](CO)C1 ZINC000670435003 487486564 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