smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C1CC1)N1CCN(Cn2nc(-c3ccccc3)[n-]c2=S)CC1 ZINC000023996040 202111220 /nfs/dbraw/zinc/11/12/20/202111220.db2.gz DARXBXXVVWLXDX-UHFFFAOYSA-N -1 3 343.456 2.119 50 0 EEAAHM O=C(NCC[C@H](c1ccco1)c1ccc(F)cc1)c1cncc(=O)[n-]1 ZINC000426640393 241321235 /nfs/dbraw/zinc/32/12/35/241321235.db2.gz MJBIIUYZORCRHN-AWEZNQCLSA-N -1 3 341.342 2.454 50 0 EEAAHM Cc1occc1C(=O)N[C@H]1C[C@@H](c2cc(=O)[n-]c(N3CCCC3)n2)C1 ZINC000253535250 244008918 /nfs/dbraw/zinc/00/89/18/244008918.db2.gz JBKLRDHSLBJWIZ-BETUJISGSA-N -1 3 342.399 2.360 50 0 EEAAHM Cc1cnn(C2(C(=O)[O-])CCN(Cc3cc(CC(C)C)[nH]n3)CC2)c1 ZINC000072473568 203230832 /nfs/dbraw/zinc/23/08/32/203230832.db2.gz YMRSSEYJVSTFMN-UHFFFAOYSA-N -1 3 345.447 2.189 50 0 EEAAHM O=C(NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1)c1c[n-]nn1 ZINC000299781876 258090696 /nfs/dbraw/zinc/09/06/96/258090696.db2.gz SAWZRAMEOMCKSC-HNNXBMFYSA-N 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/nfs/dbraw/zinc/57/65/08/462576508.db2.gz HVGVNYJRZJHYBS-UHFFFAOYSA-N -1 3 345.424 2.295 50 0 in-vitro EEAAHM S=c1[n-]nc(Cn2cccn2)n1-c1cnn(Cc2ccccc2)c1 ZINC000002809271 462603975 /nfs/dbraw/zinc/60/39/75/462603975.db2.gz QUYHTCWJMQZBPB-UHFFFAOYSA-N -1 3 337.412 2.046 50 0 EEAAHM Cc1cc(N2NC(c3cccs3)=C[C@@]2([O-])C(F)(F)F)nc(N)n1 ZINC000004478252 462633175 /nfs/dbraw/zinc/63/31/75/462633175.db2.gz DNSIYBZNDFLDQR-GFCCVEGCSA-N -1 3 343.334 2.294 50 0 EEAAHM CCn1c(C)nc2cc(C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)ccc21 ZINC000005174396 462647256 /nfs/dbraw/zinc/64/72/56/462647256.db2.gz LAIGNHANFHBTTR-CQSZACIVSA-N -1 3 340.305 2.447 50 0 EEAAHM Cc1nn(CCC(=O)N2NC=C[C@@]2([O-])C(F)(F)F)c(C)c1Cl ZINC000006921004 462713266 /nfs/dbraw/zinc/71/32/66/462713266.db2.gz HEBJFBWXKXVCPS-LLVKDONJSA-N -1 3 338.717 2.012 50 0 EEAAHM O=C([O-])[C@@]1(CC2CC2)CCCN(CC(=O)NCc2ccccc2F)C1 ZINC000091637015 462895535 /nfs/dbraw/zinc/89/55/35/462895535.db2.gz RMULJRSVMPMXAB-LJQANCHMSA-N -1 3 348.418 2.409 50 0 EEAAHM CCN1c2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2CC1=O ZINC000017289012 462996878 /nfs/dbraw/zinc/99/68/78/462996878.db2.gz XHAKXCQHEXUHQO-UHFFFAOYSA-N -1 3 346.408 2.405 50 0 EEAAHM COc1cc(OC)c(CN2CCN(C(C)C)[C@@H](C)C2)c(C(=O)[O-])c1 ZINC000097805684 463364292 /nfs/dbraw/zinc/36/42/92/463364292.db2.gz ONQFKCWQGQXADH-ZDUSSCGKSA-N -1 3 336.432 2.317 50 0 EEAAHM O=c1[n-]c(NCc2cc(C(F)(F)F)ccc2F)nc2c1CCNC2 ZINC000082146656 463519391 /nfs/dbraw/zinc/51/93/91/463519391.db2.gz QGFZVRQYKGJOED-UHFFFAOYSA-N -1 3 342.296 2.186 50 0 EEAAHM CC[C@@H](c1ccncc1)N(C)C(=O)CCc1c(C)nc(C)[n-]c1=O ZINC000128386427 1205580914 /nfs/dbraw/zinc/58/09/14/1205580914.db2.gz DUVKGAPNHTVECS-INIZCTEOSA-N -1 3 328.416 2.324 50 0 EEAAHM Cc1cc(N2NC(c3cccs3)=C[C@]2([O-])C(F)(F)F)nc(N)n1 ZINC000004478253 210197652 /nfs/dbraw/zinc/19/76/52/210197652.db2.gz DNSIYBZNDFLDQR-LBPRGKRZSA-N -1 3 343.334 2.294 50 0 EEAAHM Cc1ccc(CN2C[C@H](C(=O)Nc3ncccc3[O-])CC2=O)cc1 ZINC000022261666 202082220 /nfs/dbraw/zinc/08/22/20/202082220.db2.gz 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287271401 /nfs/dbraw/zinc/27/14/01/287271401.db2.gz QMLLJQUDYAYVSG-LLVKDONJSA-N -1 3 347.440 2.288 50 0 EEAAHM O=C(CSc1nnc2n1CCCCC2)[N-]C(=O)c1cccs1 ZINC000006879939 462710140 /nfs/dbraw/zinc/71/01/40/462710140.db2.gz ZFNGECIWSOUTNE-UHFFFAOYSA-N -1 3 336.442 2.115 50 0 EEAAHM Cc1cc(C)[n-]c(=NNS(=O)(=O)c2ccc(F)c(Cl)c2)n1 ZINC000007385641 462733502 /nfs/dbraw/zinc/73/35/02/462733502.db2.gz BDHUQYMAAITDDM-UHFFFAOYSA-N -1 3 330.772 2.191 50 0 EEAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Cn3cncn3)cc2)cc1 ZINC000009874908 462808308 /nfs/dbraw/zinc/80/83/08/462808308.db2.gz IMXNOOKWXCROOS-UHFFFAOYSA-N -1 3 344.396 2.136 50 0 EEAAHM COC(=O)c1c(C)c(C)sc1[N-]C(=O)c1nc2nccc(C)n2n1 ZINC000012786846 462867994 /nfs/dbraw/zinc/86/79/94/462867994.db2.gz ORRUULANMVLZNU-UHFFFAOYSA-N -1 3 345.384 2.150 50 0 EEAAHM O=C(CC[C@@H]1NC(=O)[N-]C1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000012899286 462874101 /nfs/dbraw/zinc/87/41/01/462874101.db2.gz LYEYVRJYCHEWAD-HNNXBMFYSA-N -1 3 339.351 2.406 50 0 EEAAHM CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)ccc1OC ZINC000013680577 462900379 /nfs/dbraw/zinc/90/03/79/462900379.db2.gz CTYMMQVFTYLDPM-UHFFFAOYSA-N -1 3 348.424 2.472 50 0 EEAAHM CC1CCN(CCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)CC1 ZINC000020644362 463029025 /nfs/dbraw/zinc/02/90/25/463029025.db2.gz HSOJTAOVWXJBPA-UHFFFAOYSA-N -1 3 347.440 2.146 50 0 EEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CCc1nc2c(s1)CCCC2 ZINC000195115553 463994276 /nfs/dbraw/zinc/99/42/76/463994276.db2.gz UTJPAHFEKVIFCW-UHFFFAOYSA-N -1 3 341.458 2.148 50 0 EEAAHM CC(C)(C)OC(=O)N1CC2(C1)CN(Cc1ccccc1)C[C@H]2C(=O)[O-] ZINC000310017391 466505534 /nfs/dbraw/zinc/50/55/34/466505534.db2.gz OVYBWRQPZUHUFX-HNNXBMFYSA-N -1 3 346.427 2.440 50 0 EEAAHM C[C@@H](NC(=O)c1ccc2c(c1)ncn2CCO)c1ccc([O-])c(F)c1 ZINC000071745771 1253372754 /nfs/dbraw/zinc/37/27/54/1253372754.db2.gz SKIPWFLOSZRDCF-LLVKDONJSA-N -1 3 343.358 2.364 50 0 EEAAHM Cc1cc([C@H](C(=O)[O-])N2CCN(C3CCOCC3)CC2)ccc1F ZINC001529124926 1121328868 /nfs/dbraw/zinc/32/88/68/1121328868.db2.gz 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O=C(CSc1ncccn1)[N-]c1nc(=O)c2ccccc2s1 ZINC000009361216 462802068 /nfs/dbraw/zinc/80/20/68/462802068.db2.gz FIZXVJZSPGNXFL-UHFFFAOYSA-N -1 3 330.394 2.177 50 0 EEAAHM CC(=O)N1CCc2cc(N[C@H](C)C(=O)[N-]c3cc(C)no3)ccc21 ZINC000010172438 462813689 /nfs/dbraw/zinc/81/36/89/462813689.db2.gz MKNPAQQCBUPQBQ-LLVKDONJSA-N -1 3 328.372 2.331 50 0 EEAAHM CS(=O)(=O)[N-]c1cnn(Cc2ccc(Br)cc2)c1 ZINC000013330478 462890837 /nfs/dbraw/zinc/89/08/37/462890837.db2.gz AMXDRAKXCLQQIJ-UHFFFAOYSA-N -1 3 330.207 2.065 50 0 EEAAHM Cc1cc([N-]C(=O)[C@H](C)N(C)CC(=O)Nc2c(C)cccc2C)on1 ZINC000014094450 462909600 /nfs/dbraw/zinc/90/96/00/462909600.db2.gz SWPLGZUASSTCKJ-AWEZNQCLSA-N -1 3 344.415 2.497 50 0 EEAAHM Cc1ccc(NC(=O)CC[N-]S(=O)(=O)c2ccccc2F)cc1 ZINC000014083616 462909830 /nfs/dbraw/zinc/90/98/30/462909830.db2.gz HKDMHQYUMOFTTF-UHFFFAOYSA-N -1 3 336.388 2.441 50 0 EEAAHM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc4c(c3)CCC4)cc2N1 ZINC000014849799 462933805 /nfs/dbraw/zinc/93/38/05/462933805.db2.gz 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464180222 /nfs/dbraw/zinc/18/02/22/464180222.db2.gz BFGIQPZXRRWTTL-SECBINFHSA-N -1 3 343.166 2.187 50 0 EEAAHM O=C(c1ccc(Cl)c(Cl)c1)N1CC(Cn2c([O-])coc2=O)C1 ZINC000575615487 468149738 /nfs/dbraw/zinc/14/97/38/468149738.db2.gz FOPNEHZAEWYARK-UHFFFAOYSA-N -1 3 343.166 2.044 50 0 EEAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H](O)c1ccsc1 ZINC000062021393 214694413 /nfs/dbraw/zinc/69/44/13/214694413.db2.gz SPQQNWZAOSGIOT-LLVKDONJSA-N -1 3 347.845 2.422 50 0 EEAAHM Cc1nc[n-]c(=O)c1CCC(=O)Nc1nc(-c2cccnc2)cs1 ZINC000032814933 202235912 /nfs/dbraw/zinc/23/59/12/202235912.db2.gz ZFABXRUBNMWUBX-UHFFFAOYSA-N -1 3 341.396 2.168 50 0 EEAAHM CCCn1nc(C(=O)[O-])c2c1CC[C@H](N1CC(N3CCCCC3)C1)C2 ZINC000077407971 203387057 /nfs/dbraw/zinc/38/70/57/203387057.db2.gz CCTMHPWMRSRDAB-AWEZNQCLSA-N -1 3 346.475 2.019 50 0 EEAAHM COc1ccc(F)c(F)c1-c1nccn1CCc1cc(=O)[n-]c(C)n1 ZINC000077459556 203389837 /nfs/dbraw/zinc/38/98/37/203389837.db2.gz XJVJHGVKUKIZAC-UHFFFAOYSA-N -1 3 346.337 2.471 50 0 EEAAHM 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SUEAMYGMXWAXQO-KRWDZBQOSA-N -1 3 332.367 2.326 50 0 EEAAHM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)cc1 ZINC000020904129 212186001 /nfs/dbraw/zinc/18/60/01/212186001.db2.gz VTYJTODGMOXMAA-UHFFFAOYSA-N -1 3 332.381 2.381 50 0 EEAAHM O=C(N[C@@H](c1cccs1)[C@H]1C[C@@H](O)C1)c1ccc2n[n-]nc2c1 ZINC000243885864 243026705 /nfs/dbraw/zinc/02/67/05/243026705.db2.gz ACZNBTNRIDZYSH-JRPNMDOOSA-N -1 3 328.397 2.261 50 0 EEAAHM COc1ccc(O)c(C(=O)OCC(=O)[N-]c2cc(C(C)(C)C)no2)c1 ZINC000020078857 258057398 /nfs/dbraw/zinc/05/73/98/258057398.db2.gz KUSIFZGSOBJABH-UHFFFAOYSA-N -1 3 348.355 2.482 50 0 EEAAHM CCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@H](c1ccccc1)C3 ZINC000019821081 276057839 /nfs/dbraw/zinc/05/78/39/276057839.db2.gz SJWKDEWDRXQHFC-CYBMUJFWSA-N -1 3 349.390 2.408 50 0 EEAAHM COC(=O)[C@H](C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1 ZINC000005729897 462668689 /nfs/dbraw/zinc/66/86/89/462668689.db2.gz HHDZRRPHWHGBMK-QMMMGPOBSA-N -1 3 348.359 2.314 50 0 EEAAHM O=S(=O)(Cc1ccc(F)cc1)[N-]C[C@](O)(c1ccco1)C1CC1 ZINC000075154948 462686956 /nfs/dbraw/zinc/68/69/56/462686956.db2.gz LYXOYPLFTXLGOZ-MRXNPFEDSA-N -1 3 339.388 2.136 50 0 EEAAHM COc1ccc(S(=O)(=O)[N-]c2cc(C)ccc2C)cc1C(N)=O ZINC000006706906 462699782 /nfs/dbraw/zinc/69/97/82/462699782.db2.gz FWVUOZYMLHUQGO-UHFFFAOYSA-N -1 3 334.397 2.212 50 0 EEAAHM CCCc1cc(=O)[n-]c(N2CCN(c3ccccc3OC)CC2)n1 ZINC000007996442 462761291 /nfs/dbraw/zinc/76/12/91/462761291.db2.gz JQTSYJYOPUZSSO-UHFFFAOYSA-N -1 3 328.416 2.058 50 0 EEAAHM COc1ccc(NC(=O)c2ccc(-c3nnn[n-]3)cc2)cc1OC ZINC000008728478 462793185 /nfs/dbraw/zinc/79/31/85/462793185.db2.gz GGCNZLIWCFEZRC-UHFFFAOYSA-N -1 3 325.328 2.136 50 0 EEAAHM COc1ccc(NC(=O)c2ccc(-c3nn[n-]n3)cc2)cc1OC ZINC000008728478 462793195 /nfs/dbraw/zinc/79/31/95/462793195.db2.gz GGCNZLIWCFEZRC-UHFFFAOYSA-N -1 3 325.328 2.136 50 0 EEAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1ccc(F)cc1F ZINC000013937968 462905057 /nfs/dbraw/zinc/90/50/57/462905057.db2.gz ZCJWOTPNLIJJSY-UHFFFAOYSA-N -1 3 327.308 2.172 50 0 EEAAHM Cc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2)c([O-])c1 ZINC000014020127 462907853 /nfs/dbraw/zinc/90/78/53/462907853.db2.gz XPFOZOSFAQPQMD-UHFFFAOYSA-N -1 3 346.408 2.394 50 0 EEAAHM Cc1nc(C)c(CC(=O)N2CC[C@@H](c3ccccc3F)C2)c(=O)[n-]1 ZINC000077536907 463001636 /nfs/dbraw/zinc/00/16/36/463001636.db2.gz VFNHERFKRCWDQJ-CYBMUJFWSA-N -1 3 329.375 2.084 50 0 EEAAHM O=c1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)[n-]1 ZINC000018247537 463008996 /nfs/dbraw/zinc/00/89/96/463008996.db2.gz MRYNZKBJLASZSS-UHFFFAOYSA-N -1 3 333.395 2.159 50 0 EEAAHM Cc1ncc(CO)c(CN(C)C[C@@H]2Cc3ccccc3CN2C)c1[O-] ZINC000067587491 463023045 /nfs/dbraw/zinc/02/30/45/463023045.db2.gz SXCOSCKJKZEUCS-SFHVURJKSA-N -1 3 341.455 2.076 50 0 EEAAHM O=C(NCc1ccccc1Cn1ccnc1)c1ccc2n[n-]nc2c1 ZINC000024437557 463086297 /nfs/dbraw/zinc/08/62/97/463086297.db2.gz CGUKSQBPWADJAV-UHFFFAOYSA-N -1 3 332.367 2.133 50 0 EEAAHM Cc1nc(C)c(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)s1 ZINC000024895011 463101559 /nfs/dbraw/zinc/10/15/59/463101559.db2.gz CDVOMCUPKZEWKY-UHFFFAOYSA-N -1 3 325.415 2.384 50 0 EEAAHM COCCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC ZINC000027530752 463193889 /nfs/dbraw/zinc/19/38/89/463193889.db2.gz CHEYDVSFEGYCCM-UHFFFAOYSA-N -1 3 328.217 2.317 50 0 EEAAHM O=C(Nc1ncccc1[O-])[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 ZINC000028869057 463235415 /nfs/dbraw/zinc/23/54/15/463235415.db2.gz RNZAQHCEHVVODV-SECBINFHSA-N -1 3 333.294 2.057 50 0 EEAAHM O=C(Nc1ncccc1[O-])C1CCN(C(=O)c2ccsc2)CC1 ZINC000030516406 463301446 /nfs/dbraw/zinc/30/14/46/463301446.db2.gz NYBQSAKMWHZUAU-UHFFFAOYSA-N -1 3 331.397 2.340 50 0 EEAAHM Cc1[n-][nH]c(=O)c1CCNC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000101143312 463376880 /nfs/dbraw/zinc/37/68/80/463376880.db2.gz LWWQOMVCXQODIV-NSHDSACASA-N -1 3 328.294 2.339 50 0 EEAAHM O=C(NC[C@@H]1CN2CCC[C@H]2CO1)c1cc2ccccc2cc1[O-] ZINC000108071842 463589638 /nfs/dbraw/zinc/58/96/38/463589638.db2.gz WPVKJHYJBWVMGF-JKSUJKDBSA-N -1 3 326.396 2.138 50 0 EEAAHM O=C([O-])c1sccc1NC(=O)CCN1CCC[C@H](c2cc[nH]n2)C1 ZINC000252478839 464958985 /nfs/dbraw/zinc/95/89/85/464958985.db2.gz AVSNZEJITJJSLH-NSHDSACASA-N -1 3 348.428 2.378 50 0 EEAAHM Cc1cc(C)n([C@H]2CCN(C(=O)Nc3cccc4n[n-]nc43)C2)n1 ZINC000299774307 465886374 /nfs/dbraw/zinc/88/63/74/465886374.db2.gz BSWZEOOXERMMGM-LBPRGKRZSA-N -1 3 325.376 2.250 50 0 EEAAHM CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2cnc3n2CCCC3)cc1 ZINC000067674403 215179018 /nfs/dbraw/zinc/17/90/18/215179018.db2.gz GVMXZXSQSNAXJJ-UHFFFAOYSA-N -1 3 348.428 2.233 50 0 EEAAHM O=C(c1cc(Cl)ccc1[O-])N1CCc2nc(-c3cn[nH]c3)[nH]c2C1 ZINC000215682039 241138967 /nfs/dbraw/zinc/13/89/67/241138967.db2.gz SCKDYSBFOVTGLZ-UHFFFAOYSA-N -1 3 343.774 2.357 50 0 EEAAHM COCCn1nc(C(=O)Nc2cc(C(C)(C)C)ccc2[O-])ccc1=O ZINC000021006828 212199250 /nfs/dbraw/zinc/19/92/50/212199250.db2.gz CQHHKIVFMCBUHO-UHFFFAOYSA-N -1 3 345.399 2.145 50 0 EEAAHM CC(C)NC(=O)c1cc([O-])ccc1N1C(=O)c2ccccc2[C@@H]1O ZINC000020760779 212169813 /nfs/dbraw/zinc/16/98/13/212169813.db2.gz MQPFIVPSEIVCQK-KRWDZBQOSA-N -1 3 326.352 2.182 50 0 biogenic EEAAHM COC(=O)[C@H]1CCCCN1Cc1nc2c3ccccc3oc2c(=O)[n-]1 ZINC000027562009 284325165 /nfs/dbraw/zinc/32/51/65/284325165.db2.gz KZAKSZZZZSYPTH-GFCCVEGCSA-N -1 3 341.367 2.197 50 0 EEAAHM CCOC(=O)c1cc(-c2cccnc2)nc2nc(SC)[n-]c(=O)c12 ZINC000012516610 211396495 /nfs/dbraw/zinc/39/64/95/211396495.db2.gz GGXYAGYDTPZEJP-UHFFFAOYSA-N -1 3 342.380 2.279 50 0 EEAAHM CCC[C@H]1CN(C(C)=O)C[C@@H]1[N-]S(=O)(=O)c1cc(C)ccc1F ZINC000091434690 218004926 /nfs/dbraw/zinc/00/49/26/218004926.db2.gz VWHBNDUAHFYPQL-ZFWWWQNUSA-N -1 3 342.436 2.059 50 0 EEAAHM COCC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012604978 462860179 /nfs/dbraw/zinc/86/01/79/462860179.db2.gz WWQHDNFBDJOYQK-UHFFFAOYSA-N -1 3 338.360 2.211 50 0 EEAAHM COC(=O)c1sc2[n-]c(Cc3csc(C)n3)nc(=O)c2c1C ZINC000012941531 462876747 /nfs/dbraw/zinc/87/67/47/462876747.db2.gz SNVSVUYPWHIPQS-UHFFFAOYSA-N -1 3 335.410 2.435 50 0 EEAAHM CCCc1nnc(NC(=O)c2c(=O)[nH]c3c(c2[O-])CCCC3)s1 ZINC000013127793 462885644 /nfs/dbraw/zinc/88/56/44/462885644.db2.gz YHEMAOCAJNDGGV-UHFFFAOYSA-N -1 3 334.401 2.016 50 0 EEAAHM CN(CC(=O)N1C[C@@H](c2ccccc2)[C@H](C(=O)[O-])C1)C1CCCC1 ZINC000091548467 462887578 /nfs/dbraw/zinc/88/75/78/462887578.db2.gz WCFGUINQVPEXMT-DLBZAZTESA-N -1 3 330.428 2.188 50 0 EEAAHM COc1ccc(C(=O)O[C@H](C)C(=O)[N-]c2cc(C)no2)cc1OC ZINC000014019404 462907886 /nfs/dbraw/zinc/90/78/86/462907886.db2.gz WCYQWFYRDNBJMP-SNVBAGLBSA-N -1 3 334.328 2.184 50 0 EEAAHM Cc1ccccc1[C@@H]1CN(CC(=O)N2CCCCC2)C[C@H]1C(=O)[O-] ZINC000092020939 462921090 /nfs/dbraw/zinc/92/10/90/462921090.db2.gz UIMHZZIOVIFTBA-DLBZAZTESA-N -1 3 330.428 2.108 50 0 EEAAHM C[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCc2ccccc21 ZINC000015830961 462964353 /nfs/dbraw/zinc/96/43/53/462964353.db2.gz OVWVDQTYQNLRLI-NSHDSACASA-N -1 3 336.438 2.004 50 0 EEAAHM CC[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1OC ZINC000016651558 462987310 /nfs/dbraw/zinc/98/73/10/462987310.db2.gz OEEAKKKWVFWDPJ-ZETCQYMHSA-N -1 3 328.217 2.051 50 0 EEAAHM C[C@@H]([N-]S(=O)(=O)c1ccccc1S(C)(=O)=O)c1cccs1 ZINC000024051437 463076995 /nfs/dbraw/zinc/07/69/95/463076995.db2.gz NSAOFWNCWDDYQO-SNVBAGLBSA-N -1 3 345.467 2.191 50 0 EEAAHM COc1ccccc1CC(=O)Nc1ccccc1[N-]S(C)(=O)=O ZINC000024884779 463101142 /nfs/dbraw/zinc/10/11/42/463101142.db2.gz NCMQKRIEAYNAJK-UHFFFAOYSA-N -1 3 334.397 2.248 50 0 EEAAHM COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(C)cc(=O)c1[O-] ZINC000096116132 463180671 /nfs/dbraw/zinc/18/06/71/463180671.db2.gz GLRQRUKIUUCOBD-NSHDSACASA-N -1 3 332.308 2.078 50 0 biogenic EEAAHM Cc1cc([N-]C(=O)c2cc3c(nc4ccccn4c3=O)s2)no1 ZINC000096347268 463236338 /nfs/dbraw/zinc/23/63/38/463236338.db2.gz NXFFONQBXAMMDQ-UHFFFAOYSA-N -1 3 326.337 2.458 50 0 EEAAHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCC[C@H](CCc2ccc(F)cc2)C1 ZINC000071759914 463422764 /nfs/dbraw/zinc/42/27/64/463422764.db2.gz AFHZXUDKEZWCNT-CYBMUJFWSA-N -1 3 345.374 2.100 50 0 EEAAHM Cc1csc(SCC(=O)NCc2cccc(-c3nnn[n-]3)c2)n1 ZINC000223636713 464144847 /nfs/dbraw/zinc/14/48/47/464144847.db2.gz APGFIUAPGNHLCT-UHFFFAOYSA-N -1 3 346.441 2.040 50 0 EEAAHM Cc1csc(SCC(=O)NCc2cccc(-c3nn[n-]n3)c2)n1 ZINC000223636713 464144850 /nfs/dbraw/zinc/14/48/50/464144850.db2.gz APGFIUAPGNHLCT-UHFFFAOYSA-N -1 3 346.441 2.040 50 0 EEAAHM O=S(=O)([N-]CC1CCN(CC(F)(F)F)CC1)c1cccs1 ZINC000188331954 464255534 /nfs/dbraw/zinc/25/55/34/464255534.db2.gz IYVGTUZPKCFOPO-UHFFFAOYSA-N -1 3 342.408 2.301 50 0 EEAAHM O=C1[N-]C(=O)C(=CNc2ccccc2N2CCOCC2)c2ccccc21 ZINC000016719122 681558783 /nfs/dbraw/zinc/55/87/83/681558783.db2.gz KKWRQEWGMBLNPZ-DTQAZKPQSA-N -1 3 349.390 2.246 50 0 EEAAHM Cc1oc(C(=O)[N-]c2cc(F)ccc2F)cc1S(=O)(=O)N(C)C ZINC000038489313 213210949 /nfs/dbraw/zinc/21/09/49/213210949.db2.gz SFECOQOLWWGOFT-UHFFFAOYSA-N -1 3 344.339 2.369 50 0 EEAAHM O=C(CCn1nnc2ccccc2c1=O)Nc1cc(Cl)ccc1[O-] ZINC000036357678 213088478 /nfs/dbraw/zinc/08/84/78/213088478.db2.gz NRBMTQDIXWDIGY-UHFFFAOYSA-N -1 3 344.758 2.179 50 0 EEAAHM C[N@@H+]1CC2(C[C@@H]1C(=O)[O-])CCN(Cc1ccc([O-])c(Cl)c1)CC2 ZINC000072145512 216032618 /nfs/dbraw/zinc/03/26/18/216032618.db2.gz GTCMUQJQLNDKEC-CQSZACIVSA-N -1 3 338.835 2.417 50 0 EEAAHM C[N@H+]1CC2(C[C@@H]1C(=O)[O-])CCN(Cc1ccc([O-])c(Cl)c1)CC2 ZINC000072145512 216032620 /nfs/dbraw/zinc/03/26/20/216032620.db2.gz GTCMUQJQLNDKEC-CQSZACIVSA-N -1 3 338.835 2.417 50 0 EEAAHM Cn1ccnc1[C@@H](O)C1CCN(Cc2ccccc2C(=O)[O-])CC1 ZINC000215139692 241107286 /nfs/dbraw/zinc/10/72/86/241107286.db2.gz CMERMHVCFWIHFT-INIZCTEOSA-N -1 3 329.400 2.064 50 0 EEAAHM O=C([O-])[C@@]1(CC2CC2)CCC[N@H+](Cc2ccc(-c3nnn[n-]3)cc2)C1 ZINC000091793312 218067314 /nfs/dbraw/zinc/06/73/14/218067314.db2.gz QMOHQEYNHJQUFY-GOSISDBHSA-N -1 3 341.415 2.334 50 0 EEAAHM O=C([O-])[C@@]1(CC2CC2)CCC[N@@H+](Cc2ccc(-c3nnn[n-]3)cc2)C1 ZINC000091793312 218067315 /nfs/dbraw/zinc/06/73/15/218067315.db2.gz QMOHQEYNHJQUFY-GOSISDBHSA-N -1 3 341.415 2.334 50 0 EEAAHM O=C([O-])[C@@]1(CC2CC2)CCC[N@H+](Cc2ccc(-c3nn[n-]n3)cc2)C1 ZINC000091793312 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ZINC000299782028 258090659 /nfs/dbraw/zinc/09/06/59/258090659.db2.gz SEUQHMBUGQXJEU-CVEARBPZSA-N -1 3 342.395 2.484 50 0 EEAAHM Cc1ccccc1[C@@H]1CCN(CCNC(=O)CCc2cc(=O)[n-]o2)C1 ZINC000299755758 258074146 /nfs/dbraw/zinc/07/41/46/258074146.db2.gz CMLOCKHZIYDJNT-OAHLLOKOSA-N -1 3 343.427 2.227 50 0 EEAAHM CC1=C[C@@]([O-])(C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2C)N1 ZINC000017070683 281699501 /nfs/dbraw/zinc/69/95/01/281699501.db2.gz KBHYAIYKTYBHBE-GFCCVEGCSA-N -1 3 336.335 2.325 50 0 EEAAHM CN1OC[C@@H](S(=O)(=O)[N-]C2CCCCC2)[C@H]1c1ccccc1F ZINC000037553554 290315886 /nfs/dbraw/zinc/31/58/86/290315886.db2.gz JMKXAVJINUSWPU-HZPDHXFCSA-N -1 3 342.436 2.365 50 0 EEAAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000000479281 462565844 /nfs/dbraw/zinc/56/58/44/462565844.db2.gz FQVGCUFRKOQHKN-UHFFFAOYSA-N -1 3 339.344 2.178 50 0 EEAAHM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1 ZINC000000470364 462565950 /nfs/dbraw/zinc/56/59/50/462565950.db2.gz VWSSQPSSPHZHRT-UHFFFAOYSA-N -1 3 339.344 2.178 50 0 EEAAHM COc1ccccc1NC(=N)Nc1nc(C(F)(F)F)cc(=O)[n-]1 ZINC000000449172 462563437 /nfs/dbraw/zinc/56/34/37/462563437.db2.gz XPBUUPJVSVUKQE-UHFFFAOYSA-N -1 3 327.266 2.256 50 0 EEAAHM O=C(Nc1cc(Br)ccc1[O-])c1cnn2cccnc12 ZINC000001060791 462576635 /nfs/dbraw/zinc/57/66/35/462576635.db2.gz SWPGIORTZKUOAJ-UHFFFAOYSA-N -1 3 333.145 2.450 50 0 EEAAHM CCCC[C@H](CC)CNC(=O)Cn1c(=O)c2cccnc2[n-]c1=S ZINC000002959841 462607577 /nfs/dbraw/zinc/60/75/77/462607577.db2.gz KNWZXDJLYMWVKE-LBPRGKRZSA-N -1 3 348.472 2.413 50 0 EEAAHM O=C(CCN1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O)Nc1ccccc1[O-] ZINC000003628109 462625270 /nfs/dbraw/zinc/62/52/70/462625270.db2.gz GWPVCZBVBBJONV-NWDGAFQWSA-N -1 3 348.786 2.239 50 0 EEAAHM Cc1nc2ccccn2c1C(=O)N1NC(C)=C[C@]1([O-])C(F)(F)F ZINC000005695033 462667772 /nfs/dbraw/zinc/66/77/72/462667772.db2.gz FDMZIZVIXTWUCC-ZDUSSCGKSA-N -1 3 326.278 2.115 50 0 EEAAHM O=S(=O)([N-]c1ccc(-n2cnnn2)cc1)c1cccc(Cl)c1 ZINC000007051827 462719835 /nfs/dbraw/zinc/71/98/35/462719835.db2.gz 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463095820 /nfs/dbraw/zinc/09/58/20/463095820.db2.gz PDJFZCJUVBOQEF-UHFFFAOYSA-N -1 3 342.443 2.395 50 0 EEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](OC)c1ccco1 ZINC000206864536 464099706 /nfs/dbraw/zinc/09/97/06/464099706.db2.gz VEUHAIQCBDZBDL-CYBMUJFWSA-N -1 3 329.349 2.093 50 0 EEAAHM Cc1nc(CCNC(=O)Cc2ccccc2C(F)(F)F)cc(=O)[n-]1 ZINC000222236203 464127540 /nfs/dbraw/zinc/12/75/40/464127540.db2.gz NCJAZVVEKPKYNR-UHFFFAOYSA-N -1 3 339.317 2.411 50 0 EEAAHM Cc1nc([C@@H](C)[N-]S(=O)(=O)c2cccc3nsnc32)cs1 ZINC000594034101 468467987 /nfs/dbraw/zinc/46/79/87/468467987.db2.gz NPJBFMUOMARINP-SSDOTTSWSA-N -1 3 340.455 2.496 50 0 EEAAHM C[C@@](O)(C[N-]S(=O)(=O)c1ccc(Cl)s1)Cc1ccco1 ZINC000206618381 485528134 /nfs/dbraw/zinc/52/81/34/485528134.db2.gz ZSJHPGOWPNGIRP-LBPRGKRZSA-N -1 3 335.834 2.267 50 0 EEAAHM O=C(NCc1cccc(Cn2ccnc2)c1)c1ccc2n[n-]nc2c1 ZINC000024750356 202120987 /nfs/dbraw/zinc/12/09/87/202120987.db2.gz JNAZFONJMSGKIY-UHFFFAOYSA-N -1 3 332.367 2.133 50 0 EEAAHM Cc1ccccc1-n1c(CN)nnc1SCc1cc(=O)[n-]c(C)n1 ZINC000426566774 241310965 /nfs/dbraw/zinc/31/09/65/241310965.db2.gz ATKLYCMWVFLEAQ-UHFFFAOYSA-N -1 3 342.428 2.131 50 0 EEAAHM O=C(N[C@H](c1cccs1)[C@H]1C[C@@H](O)C1)c1ccc2n[n-]nc2c1 ZINC000243885866 243027987 /nfs/dbraw/zinc/02/79/87/243027987.db2.gz ACZNBTNRIDZYSH-RWSFTLGLSA-N -1 3 328.397 2.261 50 0 EEAAHM O=C(c1ccncc1)N1NC(C(F)(F)F)=C[C@]1([O-])C(F)(F)F ZINC000000033282 296272936 /nfs/dbraw/zinc/27/29/36/296272936.db2.gz VWESYDFSCFKICB-VIFPVBQESA-N -1 3 327.184 2.097 50 0 EEAAHM Cc1nc(C)c(CCC(=O)N2CCc3c(F)cc(F)cc3C2)c(=O)[n-]1 ZINC000123376319 222266048 /nfs/dbraw/zinc/26/60/48/222266048.db2.gz PFOBIDJDBDYFNW-UHFFFAOYSA-N -1 3 347.365 2.182 50 0 EEAAHM C[C@H]1CC(=O)Nc2c1c(NC(=O)c1cc(-c3ccco3)[n-]n1)nn2C ZINC000042380640 278322779 /nfs/dbraw/zinc/32/27/79/278322779.db2.gz PDRKJQBRFSHDQZ-QMMMGPOBSA-N -1 3 340.343 2.101 50 0 EEAAHM C[C@H]1CC(=O)Nc2c1c(NC(=O)c1cc(-c3ccco3)n[n-]1)nn2C ZINC000042380640 278322780 /nfs/dbraw/zinc/32/27/80/278322780.db2.gz PDRKJQBRFSHDQZ-QMMMGPOBSA-N -1 3 340.343 2.101 50 0 EEAAHM O=C([N-]c1nc2c(s1)C(=O)NCCC2)c1cc(-c2ccco2)on1 ZINC000211128338 280057010 /nfs/dbraw/zinc/05/70/10/280057010.db2.gz NSUMDCMNOSWLNY-UHFFFAOYSA-N -1 3 344.352 2.319 50 0 EEAAHM COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]Cc1cccs1 ZINC000000114899 462543006 /nfs/dbraw/zinc/54/30/06/462543006.db2.gz YAMOWVOMTRJUMY-UHFFFAOYSA-N -1 3 329.399 2.223 50 0 EEAAHM CCOC(=O)c1c([O-])c(O)c(C(=O)OCC)n1-c1ccc(OC)cc1 ZINC000000132989 462543413 /nfs/dbraw/zinc/54/34/13/462543413.db2.gz FMQVJAPGSVCECP-UHFFFAOYSA-N -1 3 349.339 2.251 50 0 EEAAHM CCSc1nnc([N-]C(=O)c2nn(C)cc2Br)s1 ZINC000002779057 462602107 /nfs/dbraw/zinc/60/21/07/462602107.db2.gz GNKZWTJWNCIVDH-UHFFFAOYSA-N -1 3 348.251 2.398 50 0 EEAAHM CCC(CC)N(CCc1ccccc1)C(=O)CC[C@H]1NC(=O)[N-]C1=O ZINC000063834534 462676054 /nfs/dbraw/zinc/67/60/54/462676054.db2.gz WWIIKPASMNQWLO-MRXNPFEDSA-N -1 3 345.443 2.235 50 0 EEAAHM CC[C@H](C)NS(=O)(=O)c1csc(C(=O)[N-]c2cc(C)on2)c1 ZINC000006681827 462696880 /nfs/dbraw/zinc/69/68/80/462696880.db2.gz DHEYWVVUDYOMCT-QMMMGPOBSA-N -1 3 343.430 2.374 50 0 EEAAHM COC(=O)CSc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[n-]1 ZINC000018168031 463008373 /nfs/dbraw/zinc/00/83/73/463008373.db2.gz WZWCLULSPOYASE-UHFFFAOYSA-N -1 3 330.369 2.095 50 0 EEAAHM O=C([O-])[C@H]1CC=CC[C@H]1C(=O)NC1CCN(Cc2ccccc2)CC1 ZINC000040488456 463456286 /nfs/dbraw/zinc/45/62/86/463456286.db2.gz HTDOVILCGLQXEO-MSOLQXFVSA-N -1 3 342.439 2.434 50 0 EEAAHM Cc1cc2nc(SCC(=O)Nc3ccc(F)cc3)[n-]c(=O)c2[nH]1 ZINC000057520895 463497857 /nfs/dbraw/zinc/49/78/57/463497857.db2.gz SMULWWIRDZMHDO-UHFFFAOYSA-N -1 3 332.360 2.430 50 0 EEAAHM O=S(=O)([N-]C[C@H]1CCCN(c2nccs2)C1)c1cccs1 ZINC000206835672 464099546 /nfs/dbraw/zinc/09/95/46/464099546.db2.gz QGFNMIXUSJYWQL-LLVKDONJSA-N -1 3 343.499 2.400 50 0 EEAAHM Cn1ccc2c1cccc2OCC(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000252483881 464961772 /nfs/dbraw/zinc/96/17/72/464961772.db2.gz FKOPYSOCNFYKRJ-UHFFFAOYSA-N -1 3 339.277 2.333 50 0 EEAAHM Cn1ccc2c1cccc2OCC(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000252483881 464961776 /nfs/dbraw/zinc/96/17/76/464961776.db2.gz FKOPYSOCNFYKRJ-UHFFFAOYSA-N -1 3 339.277 2.333 50 0 EEAAHM COC(=O)C[C@H](C(=O)c1ccc(OC)cc1)c1oc(C)cc(=O)c1[O-] ZINC000524730606 467639698 /nfs/dbraw/zinc/63/96/98/467639698.db2.gz OVLWGCFCVBVRQO-CYBMUJFWSA-N -1 3 346.335 2.192 50 0 biogenic EEAAHM CCc1nccn1CCC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000092037879 676894424 /nfs/dbraw/zinc/89/44/24/676894424.db2.gz GJXRILCUOVSQBF-AWEZNQCLSA-N -1 3 343.431 2.046 50 0 EEAAHM COc1cc(F)c(S(=O)(=O)[N-][C@@H](C)c2ccccn2)cc1OC ZINC000027950320 202163247 /nfs/dbraw/zinc/16/32/47/202163247.db2.gz UFUSJLGYAYQDRQ-JTQLQIEISA-N -1 3 340.376 2.277 50 0 EEAAHM Cc1nc(C)c(CC(=O)Nc2nnc(C3CCCCC3)s2)c(=O)[n-]1 ZINC000031274973 202204168 /nfs/dbraw/zinc/20/41/68/202204168.db2.gz NXGNWJICUXEDLQ-UHFFFAOYSA-N -1 3 347.444 2.467 50 0 EEAAHM O=C(c1ncccc1[O-])N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000072120719 203163811 /nfs/dbraw/zinc/16/38/11/203163811.db2.gz ZETVGYBERXJQJM-QGZVFWFLSA-N -1 3 337.423 2.103 50 0 EEAAHM COCc1ncc(CN2CC[C@@H](Cc3cccc(C(=O)[O-])c3)C2)cn1 ZINC000072156902 203174335 /nfs/dbraw/zinc/17/43/35/203174335.db2.gz DDQFGIMJFMRUDL-HNNXBMFYSA-N -1 3 341.411 2.386 50 0 EEAAHM O=C(COC(=O)c1ccc([O-])cc1)NCCc1c[nH]c2ccccc12 ZINC000007099529 205830660 /nfs/dbraw/zinc/83/06/60/205830660.db2.gz FEESHRIPBSMFLN-UHFFFAOYSA-N -1 3 338.363 2.389 50 0 EEAAHM COCC[C@@]1(CO)CCCN(Cc2ccc(OC)c(C(=O)[O-])c2)C1 ZINC000091452033 218008037 /nfs/dbraw/zinc/00/80/37/218008037.db2.gz UBOHAPPDEJYMFS-SFHVURJKSA-N -1 3 337.416 2.004 50 0 EEAAHM C/C(=C\c1ccco1)CN1CCC2(CC1)[C@H](C(=O)[O-])CC(=O)N2C ZINC000091664932 218044273 /nfs/dbraw/zinc/04/42/73/218044273.db2.gz HOVRPVJQNZIINJ-VOMSXAGXSA-N -1 3 332.400 2.080 50 0 EEAAHM CN1CCN(Cc2nc(=O)c3c(-c4ccccc4)csc3[n-]2)CC1 ZINC000022776739 277109861 /nfs/dbraw/zinc/10/98/61/277109861.db2.gz JOMWUPFSTFMNCU-UHFFFAOYSA-N -1 3 340.452 2.399 50 0 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241112009 /nfs/dbraw/zinc/11/20/09/241112009.db2.gz IEUGEIMTHUHFOW-ZDUSSCGKSA-N -1 3 335.367 2.088 50 0 EEAAHM Cc1cc(C(=O)[N-]c2nc3ccc(S(C)(=O)=O)cc3s2)on1 ZINC000012422400 211376795 /nfs/dbraw/zinc/37/67/95/211376795.db2.gz JGFZFOIAOKJEBY-UHFFFAOYSA-N -1 3 337.382 2.249 50 0 EEAAHM O=C(N[C@@H]1CCc2ccccc2C1)c1ccc(N2CC(=O)[N-]C2=O)cc1 ZINC000091537058 218019418 /nfs/dbraw/zinc/01/94/18/218019418.db2.gz HLZLMGRQGIAVAR-MRXNPFEDSA-N -1 3 349.390 2.030 50 0 EEAAHM Cc1ncc(C(=O)NCC2(c3ccc(F)cc3)CCCC2)c(=O)[n-]1 ZINC000091847044 218075659 /nfs/dbraw/zinc/07/56/59/218075659.db2.gz LBWFONDRDNYTIG-UHFFFAOYSA-N -1 3 329.375 2.459 50 0 EEAAHM COCCn1cncc1CN1C[C@@H](c2ccccc2C)[C@H](C(=O)[O-])C1 ZINC000092046356 218110793 /nfs/dbraw/zinc/11/07/93/218110793.db2.gz BFXDXVNRNYHNNZ-ZWKOTPCHSA-N -1 3 343.427 2.138 50 0 EEAAHM COc1ccccc1OCC[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000010495322 211177703 /nfs/dbraw/zinc/17/77/03/211177703.db2.gz ACMVNPXSLGBDIJ-UHFFFAOYSA-N -1 3 343.351 2.331 50 0 EEAAHM COc1ccc(C(=O)NCc2ccc(N3CCCC3=O)cc2)c([O-])c1 ZINC000010453999 211174633 /nfs/dbraw/zinc/17/46/33/211174633.db2.gz HENKUKNCOPKYIH-UHFFFAOYSA-N -1 3 340.379 2.458 50 0 EEAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1C(N)=O ZINC000004835005 210292419 /nfs/dbraw/zinc/29/24/19/210292419.db2.gz VNIUUHBPHRNTSP-UHFFFAOYSA-N -1 3 326.324 2.173 50 0 EEAAHM COc1cccc(C(=O)N[C@@H]2COCC[C@@H]2OCC=C(C)C)c1[O-] ZINC000221298907 464121343 /nfs/dbraw/zinc/12/13/43/464121343.db2.gz GONCEOGDVOTBLL-CABCVRRESA-N -1 3 335.400 2.271 50 0 EEAAHM O=C(c1ccc(Cl)c(Cl)c1)N1CC[C@@H](n2c([O-])coc2=O)C1 ZINC000225701996 464180576 /nfs/dbraw/zinc/18/05/76/464180576.db2.gz AMHQRLUPGNFRJQ-SECBINFHSA-N -1 3 343.166 2.187 50 0 EEAAHM COC(=O)C[C@@H](C(=O)c1ccc(OC)cc1)c1oc(C)cc(=O)c1[O-] ZINC000524730607 467639264 /nfs/dbraw/zinc/63/92/64/467639264.db2.gz OVLWGCFCVBVRQO-ZDUSSCGKSA-N -1 3 346.335 2.192 50 0 biogenic EEAAHM CNC(=O)C1(NC(=O)N[C@@H](C)c2ccc([O-])c(F)c2)CCCCC1 ZINC000584900497 468960168 /nfs/dbraw/zinc/96/01/68/468960168.db2.gz MXRQVBSOCCXRBT-NSHDSACASA-N -1 3 337.395 2.340 50 0 EEAAHM O=c1cc([C@@H]2CCCN(c3nccc(-c4ccccn4)n3)C2)nc[n-]1 ZINC000097759393 219055755 /nfs/dbraw/zinc/05/57/55/219055755.db2.gz KKJSJIPGYKNGHL-CYBMUJFWSA-N -1 3 334.383 2.006 50 0 EEAAHM COCCOC(=O)c1sc2[n-]c(-c3cccnc3)nc(=O)c2c1C ZINC000003374362 210021527 /nfs/dbraw/zinc/02/15/27/210021527.db2.gz NNVQTDINBWLTON-UHFFFAOYSA-N -1 3 345.380 2.158 50 0 EEAAHM CCn1nc(C(=O)[O-])c2c1CC[C@@H](N(C)Cc1ccnc(C)c1)C2 ZINC000067771177 215207094 /nfs/dbraw/zinc/20/70/94/215207094.db2.gz DKIZBLDIHZEIOM-CQSZACIVSA-N -1 3 328.416 2.294 50 0 EEAAHM O=C(c1csc(S(=O)(=O)[N-]C2CCCC2)c1)N1CCCC1 ZINC000035449076 213029458 /nfs/dbraw/zinc/02/94/58/213029458.db2.gz PDNLPECOSOJLHC-UHFFFAOYSA-N -1 3 328.459 2.205 50 0 EEAAHM Cc1nc(C2CCN(C(=O)c3onc4c3CCCC4)CC2)cc(=O)[n-]1 ZINC000426551007 241309473 /nfs/dbraw/zinc/30/94/73/241309473.db2.gz DAZLQZXUGHDXBR-UHFFFAOYSA-N -1 3 342.399 2.377 50 0 EEAAHM CC[C@H](NC(=O)c1c[n-]c2ccc(OC)cc2c1=O)[C@H]1C[C@@H](O)C1 ZINC000253535107 244006444 /nfs/dbraw/zinc/00/64/44/244006444.db2.gz HPIZTFQHZHDESF-RWSFTLGLSA-N -1 3 330.384 2.228 50 0 EEAAHM Cc1ccc(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C)cc1C ZINC000012462244 211389151 /nfs/dbraw/zinc/38/91/51/211389151.db2.gz DMQJNQLCWDQKSE-UHFFFAOYSA-N -1 3 343.412 2.004 50 0 biogenic,in-vitro EEAAHM O=C(CSc1nnc(-c2ccc([O-])cc2)o1)Nc1nncs1 ZINC000008969429 211024094 /nfs/dbraw/zinc/02/40/94/211024094.db2.gz STDGBORQSWVZIM-UHFFFAOYSA-N -1 3 335.370 2.025 50 0 EEAAHM CC(=O)n1c2ccccc2c([O-])c1N1CCN(c2ccccc2)CC1 ZINC000006902189 277021773 /nfs/dbraw/zinc/02/17/73/277021773.db2.gz HQKUXSRNTJTUEX-FQEVSTJZSA-N -1 3 335.407 2.384 50 0 EEAAHM CN1CCN(c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000000128584 462543459 /nfs/dbraw/zinc/54/34/59/462543459.db2.gz YWCAJJSOOGTLCC-UHFFFAOYSA-N -1 3 349.431 2.378 50 0 EEAAHM CCOC(=O)c1sc2[n-]c(CN3CCCCC3)nc(=O)c2c1C ZINC000006294457 462681953 /nfs/dbraw/zinc/68/19/53/462681953.db2.gz RVHCXTWZSSQJNC-UHFFFAOYSA-N -1 3 335.429 2.456 50 0 EEAAHM CONC(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000013004751 462880845 /nfs/dbraw/zinc/88/08/45/462880845.db2.gz VDBBVPKNTUVTIK-UHFFFAOYSA-N -1 3 340.788 2.432 50 0 EEAAHM CC(=O)Nc1cccc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)c1 ZINC000024882547 463101639 /nfs/dbraw/zinc/10/16/39/463101639.db2.gz MJIRTZRTLNTHPS-UHFFFAOYSA-N -1 3 347.396 2.269 50 0 EEAAHM COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1oc(C)cc(=O)c1[O-] ZINC000096115286 463179886 /nfs/dbraw/zinc/17/98/86/463179886.db2.gz CDRLZKCDMSQUGW-LBPRGKRZSA-N -1 3 346.335 2.120 50 0 biogenic EEAAHM CCc1nnc([N-]C(=O)c2nn(C)c(C)c2Br)s1 ZINC000028227993 463219664 /nfs/dbraw/zinc/21/96/64/463219664.db2.gz RIYFAKAHQXKPBV-UHFFFAOYSA-N -1 3 330.211 2.157 50 0 EEAAHM Cc1noc(C)c1S(=O)(=O)[N-]C[C@@H](C)N1CCc2ccccc2C1 ZINC000028323085 463223259 /nfs/dbraw/zinc/22/32/59/463223259.db2.gz GMFQESGGCBSQOK-GFCCVEGCSA-N -1 3 349.456 2.017 50 0 EEAAHM O=C(NC[C@H]1CN2CCC[C@H]2CO1)c1c([O-])cc(Cl)cc1Cl ZINC000107149732 463559843 /nfs/dbraw/zinc/55/98/43/463559843.db2.gz WCFFIAAOYMYQIU-QWRGUYRKSA-N -1 3 345.226 2.292 50 0 EEAAHM CC(C)(C)c1cc(C(=O)NCCc2nc3ccccc3o2)[n-]c(=O)n1 ZINC000219901378 464111897 /nfs/dbraw/zinc/11/18/97/464111897.db2.gz WRADIQBACJBFCJ-UHFFFAOYSA-N -1 3 340.383 2.181 50 0 EEAAHM O=C(c1ccc(-c2cccs2)cc1)N1CC(n2c([O-])coc2=O)C1 ZINC000225696088 464180851 /nfs/dbraw/zinc/18/08/51/464180851.db2.gz YFOCSHJMZZVKLU-UHFFFAOYSA-N -1 3 342.376 2.218 50 0 EEAAHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)OCc3ccccc3)CC2)n1 ZINC000238923692 464440526 /nfs/dbraw/zinc/44/05/26/464440526.db2.gz UKJDLFZNELLFCL-UHFFFAOYSA-N -1 3 342.399 2.386 50 0 EEAAHM CC(C)(C)OC(=O)N1CC2(C1)CN(Cc1ccccc1)C[C@@H]2C(=O)[O-] ZINC000310017392 466504835 /nfs/dbraw/zinc/50/48/35/466504835.db2.gz OVYBWRQPZUHUFX-OAHLLOKOSA-N -1 3 346.427 2.440 50 0 EEAAHM O=C([O-])[C@@H](CC(=O)Nc1ccccc1Cl)NCc1ccccn1 ZINC000004139337 210131042 /nfs/dbraw/zinc/13/10/42/210131042.db2.gz UAMAZXUZRFKZDN-CQSZACIVSA-N -1 3 333.775 2.307 50 0 EEAAHM CCCn1c(=O)c(C(=O)Nc2ccccn2)c([O-])c2c1CCCC2 ZINC000004092503 210118898 /nfs/dbraw/zinc/11/88/98/210118898.db2.gz WIESOTPYSZENSS-UHFFFAOYSA-N -1 3 327.384 2.490 50 0 EEAAHM Cc1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)c([O-])c1 ZINC000102562733 219210510 /nfs/dbraw/zinc/21/05/10/219210510.db2.gz BQZVPTOCGKOMJT-CHWSQXEVSA-N -1 3 330.384 2.204 50 0 EEAAHM Cc1cc(C)n(C(=O)c2sccc2[N-]C(=O)c2cnccn2)n1 ZINC000067335909 215134651 /nfs/dbraw/zinc/13/46/51/215134651.db2.gz UGFUVDFNHRTKQS-UHFFFAOYSA-N -1 3 327.369 2.292 50 0 EEAAHM Cc1cc(N2CCC(Oc3ccc(F)cc3)(C(=O)[O-])CC2)nc(N)n1 ZINC000072418886 216208001 /nfs/dbraw/zinc/20/80/01/216208001.db2.gz NQXUPXULRNFTTL-UHFFFAOYSA-N -1 3 346.362 2.009 50 0 EEAAHM Cc1nc(CNc2nc(C3CCCC3)nc3c2cnn3C)cc(=O)[n-]1 ZINC000072475437 216252404 /nfs/dbraw/zinc/25/24/04/216252404.db2.gz GQWFHPZXZDLLBQ-UHFFFAOYSA-N -1 3 339.403 2.025 50 0 EEAAHM CCOc1ccccc1N1C[C@@H](C(=O)Nc2ncccc2[O-])CC1=O ZINC000022262105 212286045 /nfs/dbraw/zinc/28/60/45/212286045.db2.gz MGRZLQSBPAZWFS-LBPRGKRZSA-N -1 3 341.367 2.178 50 0 EEAAHM O=C(NCc1cn2c(n1)SCC2)c1c[n-]nc1-c1cccs1 ZINC000426571850 241311694 /nfs/dbraw/zinc/31/16/94/241311694.db2.gz WVOPHBMBDXAPFQ-UHFFFAOYSA-N -1 3 331.426 2.370 50 0 EEAAHM Cc1ccc(-c2cc(C(=O)N[C@H]3C[C@@H](c4cc(=O)[n-]cn4)C3)[nH]n2)o1 ZINC000253535446 244008990 /nfs/dbraw/zinc/00/89/90/244008990.db2.gz QSKJSDRHFRPJNZ-PHIMTYICSA-N -1 3 339.355 2.150 50 0 EEAAHM Cc1cc(NC[C@H](O)CN2CCCC2)nc(-c2ccccc2[O-])n1 ZINC000092081533 218116759 /nfs/dbraw/zinc/11/67/59/218116759.db2.gz ZHDQNLBYMOYVNT-AWEZNQCLSA-N -1 3 328.416 2.026 50 0 EEAAHM O=S(=O)([N-]c1ccc(Cn2cncn2)cc1)c1ccc(F)cc1 ZINC000009875014 211130480 /nfs/dbraw/zinc/13/04/80/211130480.db2.gz VDFRIQMZHSRYJJ-UHFFFAOYSA-N -1 3 332.360 2.266 50 0 EEAAHM Cc1ccc(CN(CCN(C)C)C(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)s1 ZINC000097474966 219028449 /nfs/dbraw/zinc/02/84/49/219028449.db2.gz JFSOSCCMSFSAEV-UONOGXRCSA-N -1 3 338.473 2.448 50 0 EEAAHM CSCc1nc(CNC(=O)c2ccccc2-c2nnn[n-]2)cs1 ZINC000097578940 219036318 /nfs/dbraw/zinc/03/63/18/219036318.db2.gz DUYNAPHCMJVZAZ-UHFFFAOYSA-N -1 3 346.441 2.116 50 0 EEAAHM CSCc1nc(CNC(=O)c2ccccc2-c2nn[n-]n2)cs1 ZINC000097578940 219036321 /nfs/dbraw/zinc/03/63/21/219036321.db2.gz DUYNAPHCMJVZAZ-UHFFFAOYSA-N -1 3 346.441 2.116 50 0 EEAAHM C[C@](O)(CCc1ccccc1)C[N-]S(=O)(=O)c1cccs1 ZINC000061975850 278554095 /nfs/dbraw/zinc/55/40/95/278554095.db2.gz QPIGIBQXYXAPEV-HNNXBMFYSA-N -1 3 325.455 2.410 50 0 EEAAHM CCOc1cc(/C=C2/C(=O)N(C)C(=S)N2C)cc(Cl)c1[O-] ZINC000000473592 462565534 /nfs/dbraw/zinc/56/55/34/462565534.db2.gz HWAKLMYDBISTCJ-POHAHGRESA-N -1 3 326.805 2.474 50 0 EEAAHM Cc1ccc(COC(=O)CC[N-]S(=O)(=O)c2cccs2)cc1 ZINC000005971366 462673211 /nfs/dbraw/zinc/67/32/11/462673211.db2.gz NGJTXKWBWASHGZ-UHFFFAOYSA-N -1 3 339.438 2.468 50 0 EEAAHM CCc1ccc(S(=O)(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)s1 ZINC000006555901 462689637 /nfs/dbraw/zinc/68/96/37/462689637.db2.gz ABOXXHFBAAFVDW-JTQLQIEISA-N -1 3 342.364 2.332 50 0 EEAAHM Cc1cc(=O)n2nc(NCc3ccc(Br)cc3)[n-]c2n1 ZINC000006752693 462703612 /nfs/dbraw/zinc/70/36/12/462703612.db2.gz KQNBVYDDLVQOJC-UHFFFAOYSA-N -1 3 334.177 2.101 50 0 EEAAHM COC[C@@H](C)[N-]S(=O)(=O)c1ccc(Br)cc1Cl ZINC000007376969 462732779 /nfs/dbraw/zinc/73/27/79/462732779.db2.gz VAKQXNZEALWNOG-SSDOTTSWSA-N -1 3 342.642 2.416 50 0 EEAAHM CCCc1c(C)nc(N2CCN(c3ccccc3F)CC2)[n-]c1=O ZINC000013119487 462886181 /nfs/dbraw/zinc/88/61/81/462886181.db2.gz GAGMVBNVXIKREK-UHFFFAOYSA-N -1 3 330.407 2.497 50 0 EEAAHM O=C(C[N-]S(=O)(=O)Cc1ccccc1)Nc1ccc(F)c(F)c1 ZINC000014171127 462915681 /nfs/dbraw/zinc/91/56/81/462915681.db2.gz CRMRQNMBMVIMQR-UHFFFAOYSA-N -1 3 340.351 2.023 50 0 EEAAHM Cc1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@@H]3C)C2=O)c([O-])c1 ZINC000015496926 462953969 /nfs/dbraw/zinc/95/39/69/462953969.db2.gz KYIYIWFYOSNPEN-KPZWWZAWSA-N -1 3 345.399 2.140 50 0 EEAAHM CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1ccccc1-c1nnn[n-]1 ZINC000067724872 463043681 /nfs/dbraw/zinc/04/36/81/463043681.db2.gz JMXHUDFONJCAPA-UHFFFAOYSA-N -1 3 339.403 2.160 50 0 EEAAHM CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)c1ccccc1-c1nn[n-]n1 ZINC000067724872 463043685 /nfs/dbraw/zinc/04/36/85/463043685.db2.gz JMXHUDFONJCAPA-UHFFFAOYSA-N -1 3 339.403 2.160 50 0 EEAAHM Cn1nc(-c2ccccc2)cc1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000095480626 463093357 /nfs/dbraw/zinc/09/33/57/463093357.db2.gz FKTALKADIGIGKR-UHFFFAOYSA-N -1 3 336.277 2.476 50 0 EEAAHM Cn1nc(-c2ccccc2)cc1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000095480626 463093361 /nfs/dbraw/zinc/09/33/61/463093361.db2.gz FKTALKADIGIGKR-UHFFFAOYSA-N -1 3 336.277 2.476 50 0 EEAAHM O=c1[n-]c(NCC2CCOCC2)nc2c1Cc1ccccc1OC2 ZINC000095511138 463099467 /nfs/dbraw/zinc/09/94/67/463099467.db2.gz WXKOKPUDKPAIRB-UHFFFAOYSA-N -1 3 327.384 2.092 50 0 EEAAHM CCOC(=O)N[C@H](C[N-]S(=O)(=O)c1cccs1)CC(C)C ZINC000030366323 463296328 /nfs/dbraw/zinc/29/63/28/463296328.db2.gz CAQPDONQKYAZRU-NSHDSACASA-N -1 3 334.463 2.187 50 0 EEAAHM CC(C)(C)c1ncc(C(=O)Nc2[n-][nH]c(=O)c2-c2ccccc2)s1 ZINC000101043236 463375750 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COc1ccc(CCNc2nc3c(c(=O)[n-]2)CCCC3)cc1OC ZINC000011903439 211264412 /nfs/dbraw/zinc/26/44/12/211264412.db2.gz VCYSADIUWHILAV-UHFFFAOYSA-N -1 3 329.400 2.321 50 0 EEAAHM COc1ccc(C(=O)COC(=O)c2cc(OC)c([O-])c(OC)c2)cc1 ZINC000010386787 211170499 /nfs/dbraw/zinc/17/04/99/211170499.db2.gz KKGCLRSWWRXMFB-UHFFFAOYSA-N -1 3 346.335 2.458 50 0 EEAAHM CCCCCCc1c(O)nc(SCCN2CCOCC2)[n-]c1=O ZINC000009270290 211061171 /nfs/dbraw/zinc/06/11/71/211061171.db2.gz GQTQOTZICHHCMP-UHFFFAOYSA-N -1 3 341.477 2.023 50 0 EEAAHM Cc1ccc(-c2nnc(SCC(=O)[N-]C3=NCCS3)n2C)cc1 ZINC000009263871 211060335 /nfs/dbraw/zinc/06/03/35/211060335.db2.gz AXXZWOPWVHRTQR-UHFFFAOYSA-N -1 3 347.469 2.102 50 0 EEAAHM O=C(NCCCOC1CCCCC1)c1ccccc1-c1nnn[n-]1 ZINC000097334273 219012990 /nfs/dbraw/zinc/01/29/90/219012990.db2.gz ZDUVBTWJOYYPII-UHFFFAOYSA-N -1 3 329.404 2.336 50 0 EEAAHM O=C(NCCCOC1CCCCC1)c1ccccc1-c1nn[n-]n1 ZINC000097334273 219012992 /nfs/dbraw/zinc/01/29/92/219012992.db2.gz ZDUVBTWJOYYPII-UHFFFAOYSA-N -1 3 329.404 2.336 50 0 EEAAHM COCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1 ZINC000000620636 462571917 /nfs/dbraw/zinc/57/19/17/462571917.db2.gz LEGFLBUNSPETHC-UHFFFAOYSA-N -1 3 334.397 2.381 50 0 EEAAHM [O-]c1cc(-n2cnnn2)ccc1-c1nc(C2CC2)nn1-c1ccccc1 ZINC000065396300 462763740 /nfs/dbraw/zinc/76/37/40/462763740.db2.gz VBJXELIIDDEHKG-UHFFFAOYSA-N -1 3 345.366 2.493 50 0 EEAAHM Cc1nc(-c2cccc(NC(=O)CC[C@@H]3NC(=O)[N-]C3=O)c2)cs1 ZINC000008232750 462773537 /nfs/dbraw/zinc/77/35/37/462773537.db2.gz QTLPZJPQVPZHBP-LBPRGKRZSA-N -1 3 344.396 2.045 50 0 EEAAHM CCCCc1nc(Cl)c(CN2CCc3nc(C)[n-]c(=O)c3CC2)[nH]1 ZINC000065498175 462782176 /nfs/dbraw/zinc/78/21/76/462782176.db2.gz UIGPQPZWGIHESN-UHFFFAOYSA-N -1 3 349.866 2.398 50 0 EEAAHM CC(=O)c1c(F)cccc1NCC[N-]S(=O)(=O)c1cccs1 ZINC000120006871 462951111 /nfs/dbraw/zinc/95/11/11/462951111.db2.gz XOUVTKICIAZPBT-UHFFFAOYSA-N -1 3 342.417 2.480 50 0 EEAAHM COCc1nnc([N-]C(=O)c2n[nH]c3c2CCc2ccccc2-3)s1 ZINC000095474387 463091440 /nfs/dbraw/zinc/09/14/40/463091440.db2.gz 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215220962 /nfs/dbraw/zinc/22/09/62/215220962.db2.gz MAEKPVZSYSJJCA-HXUWFJFHSA-N -1 3 348.406 2.285 50 0 EEAAHM O=C(Nc1nncs1)c1cc(=O)c(OCc2ccccc2)c[n-]1 ZINC000049551575 214018970 /nfs/dbraw/zinc/01/89/70/214018970.db2.gz QVJUQCZYHVOIJN-UHFFFAOYSA-N -1 3 328.353 2.470 50 0 EEAAHM COc1cc(C(=O)[N-]c2nnc([C@@H]3CCCO3)o2)cc(OC)c1OC ZINC000010970484 211197453 /nfs/dbraw/zinc/19/74/53/211197453.db2.gz RPOFTOUXBAWXQA-JTQLQIEISA-N -1 3 349.343 2.199 50 0 EEAAHM CS(=O)(=O)[N-]c1ccc(C(=O)NCCc2ccccc2F)cc1 ZINC000010390153 211170273 /nfs/dbraw/zinc/17/02/73/211170273.db2.gz LDKGBPLQXRDQTD-UHFFFAOYSA-N -1 3 336.388 2.170 50 0 EEAAHM O=C(Nc1cccc(F)c1)[C@H]1C=C([O-])NC(Nc2ccccc2)=N1 ZINC000009355692 211073882 /nfs/dbraw/zinc/07/38/82/211073882.db2.gz WXDBKUSTDKVASK-CQSZACIVSA-N -1 3 326.331 2.121 50 0 EEAAHM Cc1nccn1[C@@H](C)CC(=O)N1CCC(c2cc(=O)[n-]c(C)n2)CC1 ZINC000299791268 258097057 /nfs/dbraw/zinc/09/70/57/258097057.db2.gz CFWPOVMGCRTZIV-LBPRGKRZSA-N -1 3 343.431 2.353 50 0 EEAAHM O=C(NCc1cc(=O)[n-]cn1)N1CCCC[C@H]1CCc1ccccn1 ZINC000534647180 468269831 /nfs/dbraw/zinc/26/98/31/468269831.db2.gz CHXXPGCIRWXLNN-INIZCTEOSA-N -1 3 341.415 2.274 50 0 EEAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(N)=O)c2)cc1 ZINC000001164508 462577201 /nfs/dbraw/zinc/57/72/01/462577201.db2.gz PJEJRCVIMHBDHA-UHFFFAOYSA-N -1 3 334.397 2.293 50 0 EEAAHM Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)[N-]C1=NCCS1 ZINC000002778855 462601448 /nfs/dbraw/zinc/60/14/48/462601448.db2.gz SPUJCHXFJLQLSE-UHFFFAOYSA-N -1 3 340.758 2.473 50 0 EEAAHM CCCc1cc(C(=O)N2CCC(c3cc(=O)[n-]c(C)n3)CC2)no1 ZINC000077386508 462977530 /nfs/dbraw/zinc/97/75/30/462977530.db2.gz JYIAZIMNAUGQAU-UHFFFAOYSA-N -1 3 330.388 2.039 50 0 EEAAHM COc1ccccc1-c1nc(NC(=O)CCc2c(C)n[nH]c2C)n[n-]1 ZINC000095476426 463091683 /nfs/dbraw/zinc/09/16/83/463091683.db2.gz UMKLZZPMGDXVET-UHFFFAOYSA-N -1 3 340.387 2.392 50 0 EEAAHM Cc1cc([N-]C(=O)COC(=O)c2ccc(OC(F)F)cc2)on1 ZINC000032903110 463400722 /nfs/dbraw/zinc/40/07/22/463400722.db2.gz 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800319716 /nfs/dbraw/zinc/31/97/16/800319716.db2.gz RTGZQLFFSUQMNY-UHFFFAOYSA-N -1 3 326.400 2.198 50 0 EEAAHM Cc1nc(CCNC(=O)CC23CC4CC(CC(C4)C2)C3)cc(=O)[n-]1 ZINC000055283333 214301384 /nfs/dbraw/zinc/30/13/84/214301384.db2.gz FSUVWWORRNJTDZ-UHFFFAOYSA-N -1 3 329.444 2.344 50 0 EEAAHM CC(=O)C(SC1=NN1C(=O)c1sc(=S)n(C)c1C)=C(C)[O-] ZINC000101509630 219129692 /nfs/dbraw/zinc/12/96/92/219129692.db2.gz WNOJROLBYJJLCS-UHFFFAOYSA-N -1 3 343.455 2.131 50 0 EEAAHM CCOC(=O)c1sc([N-]C(=O)c2nc3nccc(C)n3n2)cc1C ZINC000003333210 210010927 /nfs/dbraw/zinc/01/09/27/210010927.db2.gz OJSKVXOMATTXJB-UHFFFAOYSA-N -1 3 345.384 2.232 50 0 EEAAHM O=C([N-]n1ccc2c(cnc3ccnn32)c1=O)c1ccccc1Cl ZINC000040387598 213295869 /nfs/dbraw/zinc/29/58/69/213295869.db2.gz HBJXFRSAGJDHNM-UHFFFAOYSA-N -1 3 339.742 2.082 50 0 EEAAHM CCN1C[C@]2(CCCN(C(=O)c3ccc([O-])c(OC)c3)C2)CCC1=O ZINC000072479280 216259219 /nfs/dbraw/zinc/25/92/19/216259219.db2.gz KZIUFIDMCGHDMN-IBGZPJMESA-N -1 3 346.427 2.266 50 0 EEAAHM Cc1cc([N-]C(=O)[C@H](C)N2CCN(Cc3ccsc3)CC2)on1 ZINC000022911791 212332886 /nfs/dbraw/zinc/33/28/86/212332886.db2.gz LJVQKJVYKZIHHY-ZDUSSCGKSA-N -1 3 334.445 2.189 50 0 EEAAHM Cc1[nH]c(C(=O)[O-])c(C)c1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000215416446 241125583 /nfs/dbraw/zinc/12/55/83/241125583.db2.gz CXBXERDRWICNLV-HNNXBMFYSA-N -1 3 341.411 2.334 50 0 EEAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccco3)c2)no1 ZINC000021701681 212240453 /nfs/dbraw/zinc/24/04/53/212240453.db2.gz HOTUQYRGAYZHLG-UHFFFAOYSA-N -1 3 325.371 2.178 50 0 EEAAHM COc1ccc([C@@H](NC(=O)c2cc(C)ccc2[O-])[C@H]2C[C@@H](O)C2)cn1 ZINC000244601860 243044373 /nfs/dbraw/zinc/04/43/73/243044373.db2.gz DSZZPKHMPRDKFU-QWQRMKEZSA-N -1 3 342.395 2.346 50 0 EEAAHM CC(C)NC(=O)c1cc([O-])ccc1N1C(=O)c2ccccc2[C@H]1O ZINC000020760783 212170004 /nfs/dbraw/zinc/17/00/04/212170004.db2.gz MQPFIVPSEIVCQK-QGZVFWFLSA-N -1 3 326.352 2.182 50 0 biogenic EEAAHM O=C(N[C@H](Cc1ncc[nH]1)c1ccccc1)c1ccc2n[n-]nc2c1 ZINC000012507528 211394420 /nfs/dbraw/zinc/39/44/20/211394420.db2.gz JTKGWPNVPNDXCQ-OAHLLOKOSA-N -1 3 332.367 2.395 50 0 EEAAHM Cc1ccc(C)c(NC(=O)CSc2nc3c(nc[n-]c3=O)n2C)c1 ZINC000012447254 211385378 /nfs/dbraw/zinc/38/53/78/211385378.db2.gz JICVQXRGWUXWMP-UHFFFAOYSA-N -1 3 343.412 2.004 50 0 biogenic,in-vitro EEAAHM COc1ccc(F)cc1S(=O)(=O)[N-]C[C@@H](c1ccco1)N(C)C ZINC000010089127 211147184 /nfs/dbraw/zinc/14/71/84/211147184.db2.gz MXQXPWCKVNWTCE-LBPRGKRZSA-N -1 3 342.392 2.009 50 0 EEAAHM CSc1ccccc1CN1CCC2(CC1)[C@H](C(=O)[O-])CC(=O)N2C ZINC000095357579 218290107 /nfs/dbraw/zinc/29/01/07/218290107.db2.gz LZSIYKDCXBJYET-AWEZNQCLSA-N -1 3 348.468 2.306 50 0 EEAAHM O=C1OCC[C@H]1Sc1n[n-]c(COc2ccc(Cl)cc2)n1 ZINC000008877332 211013733 /nfs/dbraw/zinc/01/37/33/211013733.db2.gz NRXMEUXCPJCRGS-SNVBAGLBSA-N -1 3 325.777 2.445 50 0 EEAAHM CCN(C(=O)COC(=O)c1ccc([O-])cc1O)c1ccc(F)cc1 ZINC000005086698 210387197 /nfs/dbraw/zinc/38/71/97/210387197.db2.gz IHCVVHFMISLOLV-UHFFFAOYSA-N -1 3 333.315 2.447 50 0 EEAAHM CCOC(=O)c1c([N-]C(=O)C(F)(F)F)sc2c1CCN(C)C2 ZINC000004813563 210284986 /nfs/dbraw/zinc/28/49/86/210284986.db2.gz IVDUWEPIYGPFJK-UHFFFAOYSA-N -1 3 336.335 2.414 50 0 EEAAHM CC(=O)N1Cc2ccccc2C[C@H]1C(=O)Nc1ccc([O-])cc1F ZINC000119389106 221309225 /nfs/dbraw/zinc/30/92/25/221309225.db2.gz WSFLFOQSAZQPIZ-KRWDZBQOSA-N -1 3 328.343 2.443 50 0 EEAAHM Cc1c(C(=O)N2C[C@H](N(C)C)C[C@H]2C(=O)[O-])[nH]c2c1c(C)ccc2C ZINC000067934890 300935701 /nfs/dbraw/zinc/93/57/01/300935701.db2.gz YRQVBRYKUQZYOA-KGLIPLIRSA-N -1 3 343.427 2.322 50 0 EEAAHM O=C(NCc1ccc(N2CCCC2)nc1)c1cc2c(cc1[O-])OCO2 ZINC000044976728 462548411 /nfs/dbraw/zinc/54/84/11/462548411.db2.gz COZGGPBHTLDFDV-UHFFFAOYSA-N -1 3 341.367 2.046 50 0 EEAAHM Cc1ccc(C)c(CSc2nc3c(cnn3CCO)c(=O)[n-]2)c1 ZINC000007418030 462734963 /nfs/dbraw/zinc/73/49/63/462734963.db2.gz GIOIQSJWGOFIED-UHFFFAOYSA-N -1 3 330.413 2.021 50 0 EEAAHM C/C(=C\c1cc(Cl)ccc1[O-])C[N@@H+]1CC[C@H](O)C[C@@H]1C(=O)[O-] ZINC000065488409 462780016 /nfs/dbraw/zinc/78/00/16/462780016.db2.gz GIDLPCCUUAXIFM-FLEJHELKSA-N -1 3 325.792 2.359 50 0 EEAAHM C/C(=C\c1cc(Cl)ccc1[O-])C[N@H+]1CC[C@H](O)C[C@@H]1C(=O)[O-] ZINC000065488409 462780021 /nfs/dbraw/zinc/78/00/21/462780021.db2.gz GIDLPCCUUAXIFM-FLEJHELKSA-N -1 3 325.792 2.359 50 0 EEAAHM CCCc1c(C)nc(N2CCN(c3ccccc3OC)CC2)[n-]c1=O ZINC000013119486 462885350 /nfs/dbraw/zinc/88/53/50/462885350.db2.gz VKSYZBKLOBUZFX-UHFFFAOYSA-N -1 3 342.443 2.366 50 0 EEAAHM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)cc(OC)c1 ZINC000015823302 462964774 /nfs/dbraw/zinc/96/47/74/462964774.db2.gz GJZRQVCLRQFHBV-UHFFFAOYSA-N -1 3 334.397 2.473 50 0 EEAAHM Cn1nc(-c2ccccc2)cc1C(=O)Nc1n[n-]c([C@H]2CCCO2)n1 ZINC000095472407 463091593 /nfs/dbraw/zinc/09/15/93/463091593.db2.gz WOBURPOBICIPSQ-CQSZACIVSA-N -1 3 338.371 2.309 50 0 EEAAHM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1 ZINC000028776294 463232323 /nfs/dbraw/zinc/23/23/23/463232323.db2.gz YUIPRRGEPHQLKF-UHFFFAOYSA-N -1 3 340.351 2.402 50 0 EEAAHM Cc1ccc2[n-]cc(C(=O)N3CCO[C@H](C(F)(F)F)C3)c(=O)c2c1 ZINC000071762400 463423173 /nfs/dbraw/zinc/42/31/73/463423173.db2.gz YYMDBRAEPMIONV-ZDUSSCGKSA-N -1 3 340.301 2.240 50 0 EEAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC[C@H](CCO)c1cccs1 ZINC000575605448 468145542 /nfs/dbraw/zinc/14/55/42/468145542.db2.gz ABKRNWPYQXAVKD-GFCCVEGCSA-N -1 3 344.458 2.188 50 0 EEAAHM COc1ccc([C@H](NC(=O)c2cc([O-])ccc2F)[C@H]2C[C@@H](O)C2)cn1 ZINC000243901588 536928008 /nfs/dbraw/zinc/92/80/08/536928008.db2.gz BCXTXHKKPKOWCI-PPHDSNJXSA-N -1 3 346.358 2.177 50 0 EEAAHM CCCOc1ccccc1-c1nnc(NCCCc2nnn[n-]2)o1 ZINC001772711317 1179305177 /nfs/dbraw/zinc/30/51/77/1179305177.db2.gz SMUNSFYCABJPFI-UHFFFAOYSA-N -1 3 329.364 2.083 50 0 EEAAHM CCCOc1ccccc1-c1nnc(NCCCc2nn[n-]n2)o1 ZINC001772711317 1179305184 /nfs/dbraw/zinc/30/51/84/1179305184.db2.gz SMUNSFYCABJPFI-UHFFFAOYSA-N -1 3 329.364 2.083 50 0 EEAAHM Cc1cccn2cc(CC[N-]S(=O)(=O)c3ccccc3F)nc12 ZINC000004248522 210151217 /nfs/dbraw/zinc/15/12/17/210151217.db2.gz 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Cc1ncc(CC(=O)N2CCC(CCc3ccccc3)CC2)c(=O)[n-]1 ZINC000077408020 462981105 /nfs/dbraw/zinc/98/11/05/462981105.db2.gz VHTNJMPCYZTHCR-UHFFFAOYSA-N -1 3 339.439 2.492 50 0 EEAAHM CN(CCOc1ccc(F)cc1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000032788844 463395335 /nfs/dbraw/zinc/39/53/35/463395335.db2.gz DYTIOJMNIIYRSL-UHFFFAOYSA-N -1 3 341.346 2.157 50 0 EEAAHM CN(CCOc1ccc(F)cc1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000032788844 463395339 /nfs/dbraw/zinc/39/53/39/463395339.db2.gz DYTIOJMNIIYRSL-UHFFFAOYSA-N -1 3 341.346 2.157 50 0 EEAAHM CC(C)N1CCN(c2nccc(-c3cc(C(=O)[O-])ccn3)n2)C[C@@H]1C ZINC000072418847 463510004 /nfs/dbraw/zinc/51/00/04/463510004.db2.gz YBEVTERYBSBAJK-ZDUSSCGKSA-N -1 3 341.415 2.156 50 0 EEAAHM CN(Cc1cccc(-c2nnn[n-]2)c1)C[C@H]1COc2ccccc2O1 ZINC000244646988 536475717 /nfs/dbraw/zinc/47/57/17/536475717.db2.gz GSZHWYGYRODDFK-HNNXBMFYSA-N -1 3 337.383 2.139 50 0 EEAAHM COC(=O)[C@H](C)Sc1nc2c(cnn2Cc2ccccc2)c(=O)[n-]1 ZINC000036712358 213112201 /nfs/dbraw/zinc/11/22/01/213112201.db2.gz FJBLLJXJVGBHCY-JTQLQIEISA-N -1 3 344.396 2.234 50 0 EEAAHM COC(=O)C1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(F)ccc32)CC1 ZINC000020732433 283761170 /nfs/dbraw/zinc/76/11/70/283761170.db2.gz FIGANOSGQQMRCS-OAHLLOKOSA-N -1 3 334.347 2.318 50 0 EEAAHM CCCCc1ccc(NC(=O)C[C@H](C(=O)[O-])N2CCN(C)CC2)cc1 ZINC000022584889 212307728 /nfs/dbraw/zinc/30/77/28/212307728.db2.gz KKAIRCYFWKVUNT-QGZVFWFLSA-N -1 3 347.459 2.058 50 0 EEAAHM C[C@@H]1Cc2cc(C(=O)NCc3nnc(C(F)(F)F)[n-]3)ccc2O1 ZINC000426667616 241322864 /nfs/dbraw/zinc/32/28/64/241322864.db2.gz REHOUGNADMNVNN-SSDOTTSWSA-N -1 3 326.278 2.077 50 0 EEAAHM C[C@@H]1Cc2cc(C(=O)NCc3n[n-]c(C(F)(F)F)n3)ccc2O1 ZINC000426667616 241322869 /nfs/dbraw/zinc/32/28/69/241322869.db2.gz REHOUGNADMNVNN-SSDOTTSWSA-N -1 3 326.278 2.077 50 0 EEAAHM C[C@@H]1Cc2cc(C(=O)NCc3nc(C(F)(F)F)n[n-]3)ccc2O1 ZINC000426667616 241322872 /nfs/dbraw/zinc/32/28/72/241322872.db2.gz REHOUGNADMNVNN-SSDOTTSWSA-N -1 3 326.278 2.077 50 0 EEAAHM CC[C@@H](NC(=O)c1c[n-]c2ccc(OC)cc2c1=O)[C@H]1C[C@@H](O)C1 ZINC000253535104 244005964 /nfs/dbraw/zinc/00/59/64/244005964.db2.gz HPIZTFQHZHDESF-JRPNMDOOSA-N -1 3 330.384 2.228 50 0 EEAAHM CCN(C)[C@@H](C)C(=O)N1CCC(Oc2ccccc2C)(C(=O)[O-])CC1 ZINC000072411768 284368108 /nfs/dbraw/zinc/36/81/08/284368108.db2.gz XGZMJHBMJDXQJR-HNNXBMFYSA-N -1 3 348.443 2.160 50 0 EEAAHM Cc1cc(CNC(=O)c2cnc(C3CC3)[n-]c2=O)c(C(F)(F)F)o1 ZINC000091645198 218039044 /nfs/dbraw/zinc/03/90/44/218039044.db2.gz GWNAMYLDOITLQC-UHFFFAOYSA-N -1 3 341.289 2.498 50 0 EEAAHM Cc1cc(NC[C@@H](O)CN2CCCC2)nc(-c2ccccc2[O-])n1 ZINC000092081534 218117316 /nfs/dbraw/zinc/11/73/16/218117316.db2.gz ZHDQNLBYMOYVNT-CQSZACIVSA-N -1 3 328.416 2.026 50 0 EEAAHM Cc1cccn2c(=O)c(C(=O)NCCCc3ccccc3)c([O-])nc12 ZINC000009830133 211125104 /nfs/dbraw/zinc/12/51/04/211125104.db2.gz HYGBAGUJYSIIAE-UHFFFAOYSA-N -1 3 337.379 2.071 50 0 EEAAHM COc1cc(C)cc(OC)c1[C@@H](C(=O)[O-])N(C)CCc1cnn(C)c1 ZINC000095361326 218294208 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ZINC000077379071 462975491 /nfs/dbraw/zinc/97/54/91/462975491.db2.gz KNFHZZIAHVBGRN-ZDUSSCGKSA-N -1 3 326.360 2.442 50 0 EEAAHM COc1ccccc1N1CCN(C(=O)c2c([O-])cccc2O)[C@H](C)C1 ZINC000067742605 463046201 /nfs/dbraw/zinc/04/62/01/463046201.db2.gz ICXBBIGFGOATCI-CYBMUJFWSA-N -1 3 342.395 2.457 50 0 EEAAHM COc1cc(F)c(S(=O)(=O)[N-][C@H](C)c2cccnc2)cc1OC ZINC000027957533 463210755 /nfs/dbraw/zinc/21/07/55/463210755.db2.gz TZGITIUIXPNIAX-SNVBAGLBSA-N -1 3 340.376 2.277 50 0 EEAAHM CCOC(=O)N[C@@H](C[N-]S(=O)(=O)c1ccccc1F)CC(C)C ZINC000030366487 463296352 /nfs/dbraw/zinc/29/63/52/463296352.db2.gz OMXXPNQTQLZETD-GFCCVEGCSA-N -1 3 346.424 2.265 50 0 EEAAHM Cc1[nH]nc2c1[C@@H](c1ccc(F)c(Cl)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000036359626 463435652 /nfs/dbraw/zinc/43/56/52/463435652.db2.gz IDFQLMWFPFQACK-SNVBAGLBSA-N -1 3 347.737 2.124 50 0 EEAAHM Cc1cc2nc(SCC(=O)Nc3cccc(F)c3)[n-]c(=O)c2[nH]1 ZINC000057521060 463498121 /nfs/dbraw/zinc/49/81/21/463498121.db2.gz ZPTVVDGWIVVNTQ-UHFFFAOYSA-N -1 3 332.360 2.430 50 0 EEAAHM CC(C)c1noc(C2CCN(C(=O)c3ccc4n[n-]nc4c3)CC2)n1 ZINC000220614933 464118830 /nfs/dbraw/zinc/11/88/30/464118830.db2.gz AITDLSMARMTHHM-UHFFFAOYSA-N -1 3 340.387 2.484 50 0 EEAAHM Cn1ccc2cc([C@H](O)C[N-]S(=O)(=O)c3ccccc3F)ccc21 ZINC000245015209 464467162 /nfs/dbraw/zinc/46/71/62/464467162.db2.gz LREHSFVJRNPDCT-MRXNPFEDSA-N -1 3 348.399 2.329 50 0 EEAAHM O=C(CCn1cccc1)Nc1n[n-]c([C@@H]2COc3ccccc3O2)n1 ZINC000409414723 466687666 /nfs/dbraw/zinc/68/76/66/466687666.db2.gz VMFMRZCBHQMKOT-AWEZNQCLSA-N -1 3 339.355 2.148 50 0 EEAAHM Cc1c([O-])ccc2c(C)c(CC(=O)NCc3ccccn3)c(=O)oc12 ZINC000004000362 210099256 /nfs/dbraw/zinc/09/92/56/210099256.db2.gz HPYKHKVYESHPDY-UHFFFAOYSA-N -1 3 338.363 2.369 50 0 biogenic EEAAHM CCc1cc(N2CCC(c3cc(=O)[n-]c(C)n3)CC2)n2nccc2n1 ZINC000072410526 216202863 /nfs/dbraw/zinc/20/28/63/216202863.db2.gz IKAVQZCZLBQWKK-UHFFFAOYSA-N -1 3 338.415 2.067 50 0 EEAAHM CC(=O)c1sc2[n-]c(CN3C[C@H](C)O[C@@H](C)C3)nc(=O)c2c1C ZINC000023653277 212388892 /nfs/dbraw/zinc/38/88/92/212388892.db2.gz IYICLHLDUAUQOZ-IUCAKERBSA-N -1 3 335.429 2.105 50 0 EEAAHM Cc1[nH]c(=O)[n-]c(=O)c1-c1ccc(C(=O)NCCCOC(C)C)cc1 ZINC000426408869 241278819 /nfs/dbraw/zinc/27/88/19/241278819.db2.gz AIHJEGJLIQNHOG-UHFFFAOYSA-N -1 3 345.399 2.408 50 0 EEAAHM Cc1ccc([C@]2(C(=O)NCCc3nc(N)cc(=O)[n-]3)CC2(C)C)cc1 ZINC000426707401 241331038 /nfs/dbraw/zinc/33/10/38/241331038.db2.gz KFAXPCWGXYTAMX-IBGZPJMESA-N -1 3 340.427 2.099 50 0 EEAAHM O=C(N[C@H]1CCc2ccccc2C1)c1ccc(N2CC(=O)[N-]C2=O)cc1 ZINC000091537056 218018859 /nfs/dbraw/zinc/01/88/59/218018859.db2.gz HLZLMGRQGIAVAR-INIZCTEOSA-N -1 3 349.390 2.030 50 0 EEAAHM Cc1nn(C(C)C)c(C)c1CNC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000299784268 258092076 /nfs/dbraw/zinc/09/20/76/258092076.db2.gz NNQSNORPEXBFKS-UHFFFAOYSA-N -1 3 331.420 2.052 50 0 EEAAHM COCCOC1CCN([C@@H](C(=O)[O-])c2cccc(C)c2F)CC1 ZINC000095504609 292569225 /nfs/dbraw/zinc/56/92/25/292569225.db2.gz LGJAISVXYNAVDR-MRXNPFEDSA-N -1 3 325.380 2.387 50 0 EEAAHM CCCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@@H](c1ccco1)C3 ZINC000019821271 276057811 /nfs/dbraw/zinc/05/78/11/276057811.db2.gz XCSIAOZUHOXTHE-JTQLQIEISA-N -1 3 339.351 2.001 50 0 EEAAHM COc1cc(OC)cc(C(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)c1 ZINC000004178950 277835436 /nfs/dbraw/zinc/83/54/36/277835436.db2.gz XUDHIRNONZZLHS-CYBMUJFWSA-N -1 3 332.278 2.177 50 0 EEAAHM COc1ccc2c(c1OC)C(=O)N1c3ccc([O-])cc3C(=O)O[C@H]21 ZINC000012296786 277997433 /nfs/dbraw/zinc/99/74/33/277997433.db2.gz INISISOMHPJMDE-MRXNPFEDSA-N -1 3 327.292 2.239 50 0 biogenic EEAAHM O=S(=O)([N-]c1ccc(N2CCOCC2)cc1)c1ccc(F)cc1 ZINC000000279932 462552284 /nfs/dbraw/zinc/55/22/84/462552284.db2.gz NIBMUZSDEZLQBT-UHFFFAOYSA-N -1 3 336.388 2.463 50 0 EEAAHM CC(C)(C)c1cc([N-]C(=O)c2nnn(-c3ccc(F)cc3)n2)on1 ZINC000075163519 462689669 /nfs/dbraw/zinc/68/96/69/462689669.db2.gz RYCUSHJCXVCJKM-UHFFFAOYSA-N -1 3 330.323 2.339 50 0 EEAAHM COCc1nnc(NC(=O)c2[n-]nc3c2COc2ccccc2-3)s1 ZINC000096224007 463218858 /nfs/dbraw/zinc/21/88/58/463218858.db2.gz NQGDEQCJVINPBN-UHFFFAOYSA-N -1 3 343.368 2.219 50 0 EEAAHM COCc1nnc(NC(=O)c2n[n-]c3c2COc2ccccc2-3)s1 ZINC000096224007 463218865 /nfs/dbraw/zinc/21/88/65/463218865.db2.gz NQGDEQCJVINPBN-UHFFFAOYSA-N -1 3 343.368 2.219 50 0 EEAAHM C[N-]S(=O)(=O)c1cc(C(=O)N2C[C@H](C)C[C@@H](C)C2)ccc1Cl ZINC000030862693 463314900 /nfs/dbraw/zinc/31/49/00/463314900.db2.gz XRDQMMZWIXHFDV-GHMZBOCLSA-N -1 3 344.864 2.366 50 0 EEAAHM Cc1nc(C)c(CC(=O)N2CCC[C@H]2c2cc(C(C)C)on2)c(=O)[n-]1 ZINC000223653407 464145654 /nfs/dbraw/zinc/14/56/54/464145654.db2.gz CICGGHRKYMXRSD-HNNXBMFYSA-N -1 3 344.415 2.404 50 0 EEAAHM O=C([O-])[C@H]1COCCN(Cc2ccc(OCc3ccccn3)cc2)C1 ZINC001772809497 1410370566 /nfs/dbraw/zinc/37/05/66/1410370566.db2.gz CDZMCVVUZDBGMQ-MRXNPFEDSA-N -1 3 342.395 2.194 50 0 EEAAHM O=C(N[C@H](CO)C1CCCCC1)c1c[n-]c2c(F)cccc2c1=O ZINC000097831124 219058712 /nfs/dbraw/zinc/05/87/12/219058712.db2.gz RWCRPDOCCTVKFQ-OAHLLOKOSA-N -1 3 332.375 2.338 50 0 EEAAHM CC(=O)C(Sc1nc(Oc2ccccc2)nc(N(C)C)n1)=C(C)[O-] ZINC000101403268 219126012 /nfs/dbraw/zinc/12/60/12/219126012.db2.gz VWZNCSGBBDQLKT-UHFFFAOYSA-N -1 3 346.412 2.369 50 0 EEAAHM CCOc1ccc(NC(=O)C[C@H](NCc2cccnc2)C(=O)[O-])cc1 ZINC000004189756 210142831 /nfs/dbraw/zinc/14/28/31/210142831.db2.gz QNSJZLOUPLSJRW-INIZCTEOSA-N -1 3 343.383 2.052 50 0 EEAAHM CSc1cccc(NC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c1 ZINC000003429498 210037874 /nfs/dbraw/zinc/03/78/74/210037874.db2.gz FUAKOBAVJSHVNJ-UHFFFAOYSA-N -1 3 341.392 2.050 50 0 EEAAHM COC(=O)C1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OC)cc32)CC1 ZINC000020729681 290947359 /nfs/dbraw/zinc/94/73/59/290947359.db2.gz GRHLHPDJPKBUCO-MRXNPFEDSA-N -1 3 346.383 2.187 50 0 EEAAHM O=S(=O)([N-]CC1(O)CCCC1)c1ccc(Br)s1 ZINC000036110535 213070121 /nfs/dbraw/zinc/07/01/21/213070121.db2.gz CTYBLPWPDOWKRE-UHFFFAOYSA-N -1 3 340.264 2.094 50 0 EEAAHM CC(C)(C)c1ccc(NC(=O)N2CCc3c(nc(N)[n-]c3=O)C2)cc1 ZINC000072164779 216054712 /nfs/dbraw/zinc/05/47/12/216054712.db2.gz BIVQBRMHEBFYQA-UHFFFAOYSA-N -1 3 341.415 2.240 50 0 EEAAHM [O-]c1ccc(Cl)c(CN2C[C@H](O)[C@@H](N3CCCC3)C2)c1Cl ZINC000214993420 241100861 /nfs/dbraw/zinc/10/08/61/241100861.db2.gz OGKLVLMVQGNYIB-JSGCOSHPSA-N -1 3 331.243 2.340 50 0 EEAAHM CCn1c(SCC(=O)N(C)C2CCCCC2)nc2c1nc[n-]c2=O ZINC000012413701 211373393 /nfs/dbraw/zinc/37/33/93/211373393.db2.gz RONOSKSJIKMFEI-UHFFFAOYSA-N -1 3 349.460 2.023 50 0 EEAAHM Cc1noc(C)c1CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])C1 ZINC000091792800 218066866 /nfs/dbraw/zinc/06/68/66/218066866.db2.gz DYEDYIBVGSREJE-LSDHHAIUSA-N -1 3 344.367 2.320 50 0 EEAAHM O=c1[n-]n(C2CCOCC2)c2c1[C@H](c1ccncc1)SCC(=O)N2 ZINC000096117468 296342106 /nfs/dbraw/zinc/34/21/06/296342106.db2.gz HPIBRAFLYIDNDL-AWEZNQCLSA-N -1 3 346.412 2.110 50 0 EEAAHM COC(=O)[C@@H]1CC(=O)N(N=c2[n-]cc(C(F)(F)F)cc2Cl)C1 ZINC000003134686 277343635 /nfs/dbraw/zinc/34/36/35/277343635.db2.gz GOSYPMZETYDDCS-ZCFIWIBFSA-N -1 3 337.685 2.102 50 0 EEAAHM Cn1c2nc(-c3ccccc3)c(-c3ccccc3)nc2c(=O)[n-]c1=O ZINC000000339613 279322163 /nfs/dbraw/zinc/32/21/63/279322163.db2.gz JJLIMGNICCMQHD-UHFFFAOYSA-N -1 3 330.347 2.351 50 0 EEAAHM CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)CCc2ccc3c(c2)OCO3)N1 ZINC000000814203 462573224 /nfs/dbraw/zinc/57/32/24/462573224.db2.gz KAARXXHMFMEOLE-AWEZNQCLSA-N -1 3 344.289 2.207 50 0 EEAAHM Cc1c(C(=O)[N-]c2nnc(C3CC3)s2)sc2[nH]cnc(=O)c12 ZINC000061721753 462597016 /nfs/dbraw/zinc/59/70/16/462597016.db2.gz KISVXHKBMFBZGM-UHFFFAOYSA-N -1 3 333.398 2.274 50 0 EEAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(-n3cnnn3)c2)c(C)c1 ZINC000005452247 462659918 /nfs/dbraw/zinc/65/99/18/462659918.db2.gz BKNRBQABYAQMLW-UHFFFAOYSA-N -1 3 343.412 2.388 50 0 EEAAHM C[C@H](NC(=O)CCc1n[n-]c(=S)[nH]c1=O)c1ccc(F)cc1F ZINC000012923026 462876333 /nfs/dbraw/zinc/87/63/33/462876333.db2.gz FCNOKRSNKDDTSW-ZETCQYMHSA-N -1 3 340.355 2.328 50 0 EEAAHM CCc1ccccc1NC(=O)C[N-]S(=O)(=O)Cc1ccccc1 ZINC000014019989 462907341 /nfs/dbraw/zinc/90/73/41/462907341.db2.gz HTLWHQZQDRBGFN-UHFFFAOYSA-N -1 3 332.425 2.307 50 0 EEAAHM CC(C)CCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 ZINC000019818771 463022298 /nfs/dbraw/zinc/02/22/98/463022298.db2.gz UPZUFIXDAYIYHS-UHFFFAOYSA-N -1 3 329.400 2.286 50 0 biogenic EEAAHM CCOc1ncccc1C[N-]S(=O)(=O)c1ccc(F)cc1F ZINC000028041809 463215091 /nfs/dbraw/zinc/21/50/91/463215091.db2.gz GXVUNWHHAYSCHC-UHFFFAOYSA-N -1 3 328.340 2.237 50 0 EEAAHM CC(C)n1[n-]c(=O)c2c1NC(=O)C[C@@]21c2cc(F)ccc2N(C)C1=O ZINC000071279222 463412342 /nfs/dbraw/zinc/41/23/42/463412342.db2.gz YEVDMCXYQOVYTB-QGZVFWFLSA-N -1 3 344.346 2.151 50 0 EEAAHM Cc1ncsc1CCC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000082106382 463514697 /nfs/dbraw/zinc/51/46/97/463514697.db2.gz PXSLJHYCFONIHC-ZDUSSCGKSA-N -1 3 346.456 2.182 50 0 EEAAHM Cc1nc([C@@H]2CCCN(C(=O)c3cccc(N(C)C)c3)C2)cc(=O)[n-]1 ZINC000082109042 463515378 /nfs/dbraw/zinc/51/53/78/463515378.db2.gz NGHQLBGYFWRECO-OAHLLOKOSA-N -1 3 340.427 2.164 50 0 EEAAHM CCCn1nc(C)c(C(=O)Nc2ccc(-c3nnn[n-]3)cc2)c1C ZINC000125450938 463544704 /nfs/dbraw/zinc/54/47/04/463544704.db2.gz HLEDHLRRJDZWAV-UHFFFAOYSA-N -1 3 325.376 2.342 50 0 EEAAHM CCCn1nc(C)c(C(=O)Nc2ccc(-c3nn[n-]n3)cc2)c1C ZINC000125450938 463544709 /nfs/dbraw/zinc/54/47/09/463544709.db2.gz HLEDHLRRJDZWAV-UHFFFAOYSA-N -1 3 325.376 2.342 50 0 EEAAHM O=C(CNC(=O)c1cc(F)cc(F)c1)N1CCCc2cccc([O-])c21 ZINC000126678623 463656315 /nfs/dbraw/zinc/65/63/15/463656315.db2.gz GUANNJHPSAFLEZ-UHFFFAOYSA-N -1 3 346.333 2.380 50 0 EEAAHM COc1ccc(C2(CNC(=O)c3cc(=O)[n-]c(=O)[nH]3)CCCC2)cc1 ZINC000584902310 468959388 /nfs/dbraw/zinc/95/93/88/468959388.db2.gz LQJBBUGBWLMWRA-UHFFFAOYSA-N -1 3 343.383 2.138 50 0 EEAAHM CC(C)Cc1cc(C(=O)NC[C@H]2OCCc3ccccc32)[n-]c(=O)n1 ZINC000215301573 535335395 /nfs/dbraw/zinc/33/53/95/535335395.db2.gz ZOBYSHUEHGSZOL-QGZVFWFLSA-N -1 3 341.411 2.012 50 0 EEAAHM CC[C@H](C)c1ccccc1OCC(=O)NCCc1cc(=O)[n-]c(C)n1 ZINC000055282827 214301608 /nfs/dbraw/zinc/30/16/08/214301608.db2.gz FZTUGMSKNIVQBF-ZDUSSCGKSA-N -1 3 343.427 2.330 50 0 EEAAHM 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