smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2 ZINC000006758986 132314978 /nfs/dbraw/zinc/31/49/78/132314978.db2.gz APFGWINQLKABMK-UHFFFAOYSA-N 0 0 411.550 1.621 50 30 HDEARN CC(=O)N1CCN(c2ccc(NC(=O)CSc3ncc(C#N)c(N)n3)cc2)CC1 ZINC000007462108 132324597 /nfs/dbraw/zinc/32/45/97/132324597.db2.gz SAPGSXQARIDQGO-UHFFFAOYSA-N 0 0 411.491 1.330 50 30 HDEARN Cc1[nH]c(=O)sc1S(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000012591775 132364764 /nfs/dbraw/zinc/36/47/64/132364764.db2.gz JHFJJJNVAJATON-UHFFFAOYSA-N 0 0 409.449 1.036 50 30 HDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N(C)Cc2cccs2)c1 ZINC000022988815 518290203 /nfs/dbraw/zinc/29/02/03/518290203.db2.gz ONJSVZDDBRZARX-UHFFFAOYSA-N 0 0 406.485 1.475 50 30 HDEARN C#CCOC[C@@H](O)CN(Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)C(C)C ZINC000036207230 518305843 /nfs/dbraw/zinc/30/58/43/518305843.db2.gz IMTFQNMRBXJVDP-AWEZNQCLSA-N 0 0 421.519 1.691 50 30 HDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCOCC3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000035969753 518854221 /nfs/dbraw/zinc/85/42/21/518854221.db2.gz RVCVVQDLHLUYLY-HXUWFJFHSA-N 0 0 410.474 1.202 50 30 HDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C(=O)C1=O ZINC000064835498 518865439 /nfs/dbraw/zinc/86/54/39/518865439.db2.gz CFOHIFBJBIWYAN-UHFFFAOYSA-N 0 0 411.911 1.350 50 30 HDEARN C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(F)cc2)CC1 ZINC000056945423 518880393 /nfs/dbraw/zinc/88/03/93/518880393.db2.gz ZYPPTWZOMCLTDG-GOSISDBHSA-N 0 0 400.454 1.700 50 30 HDEARN C=CCNC(=O)COC(=O)/C=C\c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl ZINC000034805769 518894469 /nfs/dbraw/zinc/89/44/69/518894469.db2.gz XZWCEVZLEXQXIV-RXNFCKPNSA-N 0 0 401.872 1.063 50 30 HDEARN C=CCNC(=O)[C@H](C)OC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000021620472 518924609 /nfs/dbraw/zinc/92/46/09/518924609.db2.gz AXMHTFZFWXITQJ-LNBHZHSHSA-N 0 0 404.507 1.399 50 30 HDEARN C=CCn1c(=O)n(CC=C)c(=O)n(Cc2cc(=O)oc3cc4c(cc23)CCC4)c1=O ZINC000025521787 519165132 /nfs/dbraw/zinc/16/51/32/519165132.db2.gz RIIRTXSKDRVXTF-UHFFFAOYSA-N 0 0 407.426 1.187 50 30 HDEARN COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccccc3)NC2)cc1OC ZINC000022607914 523950601 /nfs/dbraw/zinc/95/06/01/523950601.db2.gz VWTGZDWXCDVZSJ-UHFFFAOYSA-N 0 0 404.492 1.401 50 30 HDEARN COc1ccc(OC)c(S(=O)(=O)N/N=C\c2cn(CC(N)=O)c3ccccc23)c1 ZINC000032575608 524874177 /nfs/dbraw/zinc/87/41/77/524874177.db2.gz GAFUNMBZUCBEET-FBHDLOMBSA-N 0 0 416.459 1.456 50 30 HDEARN Cc1nn(CC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c(C)c1[N+](=O)[O-] ZINC000034863250 526269372 /nfs/dbraw/zinc/26/93/72/526269372.db2.gz NTWCLFGYTGLSBF-UHFFFAOYSA-N 0 0 420.451 1.517 50 30 HDEARN Cn1c(=O)c2cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)cnc2n(C)c1=O ZINC000031082270 527025212 /nfs/dbraw/zinc/02/52/12/527025212.db2.gz PAJCXFIBQXVLOY-UHFFFAOYSA-N 0 0 411.421 1.679 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccco2)c(C)n1 ZINC000102751845 527219170 /nfs/dbraw/zinc/21/91/70/527219170.db2.gz POFLKRURLQXJGH-GHNGSUTGSA-N 0 0 412.446 1.440 50 30 HDEARN O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)N[C@@H]1CCS(=O)(=O)C1 ZINC000013038756 527307693 /nfs/dbraw/zinc/30/76/93/527307693.db2.gz AYCHANSEKNBHOM-CYBMUJFWSA-N 0 0 406.430 1.366 50 30 HDEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccc(-n2cnnn2)c1 ZINC000035362560 527371000 /nfs/dbraw/zinc/37/10/00/527371000.db2.gz UDEYVRKEQGZTAW-UHFFFAOYSA-N 0 0 411.447 1.385 50 30 HDEARN Cc1ccc(Cn2c(N=NCc3ccc(O)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005054409 557631530 /nfs/dbraw/zinc/63/15/30/557631530.db2.gz HPFZTPDGRRFPLI-SSDVNMTOSA-N 0 0 404.430 1.932 50 30 HDEARN Cn1c2nc(N=NCc3ccccc3)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000006622387 557710689 /nfs/dbraw/zinc/71/06/89/557710689.db2.gz NZFNDIBNUHKHKU-HYARGMPZSA-N 0 0 404.430 1.948 50 30 HDEARN NC(=S)NN=C(c1nc2ccc(Cl)cc2[nH]c1=O)[C@H](O)c1ccccc1O ZINC000006694617 557715492 /nfs/dbraw/zinc/71/54/92/557715492.db2.gz OLVHJWCVNWZNKX-VUZLNAKASA-N 0 0 403.851 1.965 50 30 HDEARN N#CCCN(C(=O)CN1CCN(c2nnnn2-c2ccccc2)CC1)c1ccccc1 ZINC000012979531 558492970 /nfs/dbraw/zinc/49/29/70/558492970.db2.gz URVVXJGGXPKNJU-UHFFFAOYSA-N 0 0 416.489 1.731 50 30 HDEARN C[C@@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000012980131 558493197 /nfs/dbraw/zinc/49/31/97/558493197.db2.gz HEFGIYWEVDUIGE-AOMKIAJQSA-N 0 0 423.425 1.688 50 30 HDEARN N#Cc1c(N)/c(=C\c2ccccc2)c2n1C(=O)[C@H](c1ccccc1)SC=2C(N)=O ZINC000004482384 558602600 /nfs/dbraw/zinc/60/26/00/558602600.db2.gz QVWYDJMAYIAUCT-LSSBLYJVSA-N 0 0 400.463 1.493 50 30 HDEARN COc1ccc(/N=C2/S[C@@H](C(=O)N3CCC(C(N)=O)CC3)CC(=O)N2C)cc1 ZINC000083309683 558843733 /nfs/dbraw/zinc/84/37/33/558843733.db2.gz RUVGBRGTXJOZDO-RLBWVDARSA-N 0 0 404.492 1.371 50 30 HDEARN CC(C)NC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1 ZINC000013655108 558850565 /nfs/dbraw/zinc/85/05/65/558850565.db2.gz LKPYNTQZQIZTJF-UHFFFAOYSA-N 0 0 407.474 1.875 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000013735125 558861341 /nfs/dbraw/zinc/86/13/41/558861341.db2.gz BZRYIWJMLANBKU-SFHVURJKSA-N 0 0 411.462 1.332 50 30 HDEARN C=CCOC[C@H](O)Cn1c(N=NC(C)c2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000585158427 559063939 /nfs/dbraw/zinc/06/39/39/559063939.db2.gz FYZHYHRHDROHRH-LJGKHRNASA-N 0 0 412.450 1.235 50 30 HDEARN CCNS(=O)(=O)c1ccc(NC(=O)CSc2nc(N)c(C#N)cc2C#N)cc1 ZINC000098086775 559065083 /nfs/dbraw/zinc/06/50/83/559065083.db2.gz MNNZDAYOMXWPEM-UHFFFAOYSA-N 0 0 416.488 1.436 50 30 HDEARN C=CCn1c(=O)[nH]c2cc(C(=O)NCCc3ccc(OC)c(OC)c3)ccc2c1=O ZINC000004792915 559065686 /nfs/dbraw/zinc/06/56/86/559065686.db2.gz NNEALRHXMSOURO-UHFFFAOYSA-N 0 0 409.442 1.866 50 30 biogenic HDEARN COc1ccc(CN=Nc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1 ZINC000004813117 559069608 /nfs/dbraw/zinc/06/96/08/559069608.db2.gz LQALHJVWAABDHL-YDZHTSKRSA-N 0 0 418.457 1.937 50 30 HDEARN Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004813148 559069611 /nfs/dbraw/zinc/06/96/11/559069611.db2.gz SJWNHNFXXFQFTJ-WSDLNYQXSA-N 0 0 404.430 1.634 50 30 HDEARN COc1cccc(CN2CCC(C)(C#N)CC2)c1OC[C@@H](O)CN1CCOCC1 ZINC000095512502 559084315 /nfs/dbraw/zinc/08/43/15/559084315.db2.gz GHCIZXHMLLQNFD-IBGZPJMESA-N 0 0 403.523 1.893 50 30 HDEARN O=S(=O)(C(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F)C(F)(F)F ZINC000100047182 559129173 /nfs/dbraw/zinc/12/91/73/559129173.db2.gz UQWLFOMXECTXNQ-UHFFFAOYSA-N 0 0 411.221 1.237 50 30 HDEARN CCNC(=S)N1CCN(CCNC=C2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000100306930 559133995 /nfs/dbraw/zinc/13/39/95/559133995.db2.gz LDKFSYCYKPSZQT-UHFFFAOYSA-N 0 0 414.575 1.688 50 30 HDEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2cc(OC)ccc2OC)n(C)c1=O ZINC000004912358 559203824 /nfs/dbraw/zinc/20/38/24/559203824.db2.gz GKIQBQOQYVRNNV-UHFFFAOYSA-N 0 0 409.446 1.959 50 30 HDEARN COc1cc(C=NNc2[nH]c(=O)nnc2C)ccc1OCC(=O)Nc1ccccc1 ZINC000011905647 559266556 /nfs/dbraw/zinc/26/65/56/559266556.db2.gz YEPHVLIWZLFTJT-SRZZPIQSSA-N 0 0 408.418 1.945 50 30 HDEARN C#C[C@@H](NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1)[C@H]1CCOC1 ZINC000225657694 559272203 /nfs/dbraw/zinc/27/22/03/559272203.db2.gz NYZAAPGFWDPUFP-SWLSCSKDSA-N 0 0 404.485 1.294 50 30 HDEARN CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)Nc2cccc(C#N)c2)c1 ZINC000005199648 559292703 /nfs/dbraw/zinc/29/27/03/559292703.db2.gz PLCGTUNADOYSSA-UHFFFAOYSA-N 0 0 414.487 1.897 50 30 HDEARN C=CCN(CC=C)C(=O)COC(=O)[C@@]12CCC(=O)N1c1ccccc1C(=O)N2C1CC1 ZINC000005564873 560615899 /nfs/dbraw/zinc/61/58/99/560615899.db2.gz JPGZCCBKLYPYFI-HSZRJFAPSA-N 0 0 423.469 1.872 50 30 HDEARN Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000008157137 560636219 /nfs/dbraw/zinc/63/62/19/560636219.db2.gz NBOIQCGHZGTMFI-YXBWYFRISA-N 0 0 407.492 1.483 50 30 HDEARN COc1ccc(/C=C/C(=O)N[C@H](C)C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000008036670 560636480 /nfs/dbraw/zinc/63/64/80/560636480.db2.gz OXJSBIKBKNTFOZ-MXTDPFHRSA-N 0 0 401.463 1.811 50 30 HDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)COc1ccccc1 ZINC000100875782 560761661 /nfs/dbraw/zinc/76/16/61/560761661.db2.gz IWVGXKYFFNOITI-ZZEZOPTASA-N 0 0 401.469 1.490 50 30 HDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC ZINC000101307523 560791390 /nfs/dbraw/zinc/79/13/90/560791390.db2.gz QSBDSJZPUKEHMQ-UEUPWSJBSA-N 0 0 404.897 1.596 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000102533094 560813507 /nfs/dbraw/zinc/81/35/07/560813507.db2.gz YDNMMRXVQNNNHG-IBOXJLQUSA-N 0 0 413.342 1.917 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccc2)c(C)n1 ZINC000102742903 560823680 /nfs/dbraw/zinc/82/36/80/560823680.db2.gz CLLCIRNLWCRLED-YDJIHCHBSA-N 0 0 422.485 1.847 50 30 HDEARN C#CCn1c2ccc(OC)cc2s/c1=N/C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000013789659 560827802 /nfs/dbraw/zinc/82/78/02/560827802.db2.gz FIQYYLBEIFFHET-VHEBQXMUSA-N 0 0 407.517 1.444 50 30 HDEARN CCCS(=O)(=O)N1CCC[C@@H](C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1 ZINC000048566975 568443295 /nfs/dbraw/zinc/44/32/95/568443295.db2.gz INQHOSAVHJNSAD-HXUWFJFHSA-N 0 0 418.563 1.654 50 30 HDEARN C=CCOc1ccc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc1OC ZINC000020207843 568594232 /nfs/dbraw/zinc/59/42/32/568594232.db2.gz RWQKOKLHTKQHSG-PKNOWDFQSA-N 0 0 420.472 1.881 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccncc1)c1ccncc1 ZINC000020219569 568594976 /nfs/dbraw/zinc/59/49/76/568594976.db2.gz BLRBJMFDQNSQRG-IBGZPJMESA-N 0 0 408.458 1.777 50 30 HDEARN CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OCC#N)C1=O ZINC000012391280 568695698 /nfs/dbraw/zinc/69/56/98/568695698.db2.gz JFWFZSSWIMLMLI-UHFFFAOYSA-N 0 0 420.491 1.941 50 30 HDEARN COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C(=O)OCc1cc(C#N)ccc1F ZINC000022132302 568764760 /nfs/dbraw/zinc/76/47/60/568764760.db2.gz IAPGYXBVYBFXPW-UHFFFAOYSA-N 0 0 402.378 1.854 50 30 HDEARN CC[C@]1(c2ccccc2)NC(=O)N(CN2CCN(c3cc(C#N)ccn3)CC2)C1=O ZINC000025528433 568772658 /nfs/dbraw/zinc/77/26/58/568772658.db2.gz SCMPZGZZTYQVFB-JOCHJYFZSA-N 0 0 404.474 1.890 50 30 HDEARN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)cc1 ZINC000012507956 568839848 /nfs/dbraw/zinc/83/98/48/568839848.db2.gz PURPVTNXRJHMOJ-UHFFFAOYSA-N 0 0 409.489 1.967 50 30 HDEARN Cc1ccc2nc([C@@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1 ZINC000003186750 568860466 /nfs/dbraw/zinc/86/04/66/568860466.db2.gz FBJDUFUQYYUJQB-JTQLQIEISA-N 0 0 417.834 1.569 50 30 HDEARN NC(=O)C1=CCC(=NC(=O)c2nn([C@H]3CCS(=O)(=O)C3)c3c2CCCC3)C=C1 ZINC000334158117 568862722 /nfs/dbraw/zinc/86/27/22/568862722.db2.gz RHMNBDFHXQYBOE-AWEZNQCLSA-N 0 0 402.476 1.557 50 30 HDEARN CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@]213 ZINC000003624645 568864573 /nfs/dbraw/zinc/86/45/73/568864573.db2.gz KELKDMZGUBJROI-GMAHTHKFSA-N 0 0 407.422 1.374 50 30 HDEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC000030533068 568869964 /nfs/dbraw/zinc/86/99/64/568869964.db2.gz KBUSWLPSTPSQOM-UHFFFAOYSA-N 0 0 424.373 1.225 50 30 HDEARN N#Cc1ccsc1NC(=O)COC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000003362638 568888380 /nfs/dbraw/zinc/88/83/80/568888380.db2.gz IXEPNDXUSPRHAT-UHFFFAOYSA-N 0 0 402.388 1.830 50 30 HDEARN C=CCNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1 ZINC000003395588 568895215 /nfs/dbraw/zinc/89/52/15/568895215.db2.gz VRXLHTLRRJZZGF-UHFFFAOYSA-N 0 0 400.884 1.974 50 30 HDEARN C=CCN1C(=O)[N-]C(=O)C(=CNc2ccc(C(=O)OCC[NH+](CC)CC)cc2)C1=O ZINC000004184481 568928629 /nfs/dbraw/zinc/92/86/29/568928629.db2.gz ONHXKMIDOKASSC-SAPNQHFASA-N 0 0 414.462 1.745 50 30 HDEARN C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1 ZINC000004316522 568962407 /nfs/dbraw/zinc/96/24/07/568962407.db2.gz IWLNYSRLKFHGFS-UHFFFAOYSA-N 0 0 412.469 1.309 50 30 HDEARN CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(Cc3ccc(C#N)cc3)CC1)C2=O ZINC000012863442 569011952 /nfs/dbraw/zinc/01/19/52/569011952.db2.gz YHPAQIFJDOPEIK-UHFFFAOYSA-N 0 0 423.517 1.703 50 30 HDEARN C[C@H](NC(=O)c1ccco1)C(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000012936916 569027282 /nfs/dbraw/zinc/02/72/82/569027282.db2.gz RGQXTQBLPIJBNJ-LBPRGKRZSA-N 0 0 404.448 1.507 50 30 HDEARN O=C(NCC#CCN1CCOCC1)[C@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000090590645 569041416 /nfs/dbraw/zinc/04/14/16/569041416.db2.gz WAPSAAHBYAKQGL-HNNXBMFYSA-N 0 0 420.307 1.254 50 30 HDEARN CCOC(=O)C1=C(CSCC(=O)OCc2ccc(C#N)cc2)NC(=O)N[C@H]1C ZINC000006551021 569065403 /nfs/dbraw/zinc/06/54/03/569065403.db2.gz XKJJNWDYGWEBSZ-LBPRGKRZSA-N 0 0 403.460 1.853 50 30 HDEARN C=CCn1c2ncccc2nc(N2CCN(C(=O)c3ccccc3OC)CC2)c1=O ZINC000064579087 569068297 /nfs/dbraw/zinc/06/82/97/569068297.db2.gz BSFMTHZNNSOOLU-UHFFFAOYSA-N 0 0 405.458 1.949 50 30 HDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1 ZINC000006658945 569083616 /nfs/dbraw/zinc/08/36/16/569083616.db2.gz MXPIHTOQQXTDFM-BVTOWSSGSA-N 0 0 404.897 1.596 50 30 HDEARN CC(=O)c1cccc(N2C(=NC(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000006659837 569084015 /nfs/dbraw/zinc/08/40/15/569084015.db2.gz ZXMDQAFMTFVMSB-DOEIWPLQSA-N 0 0 408.501 1.670 50 30 HDEARN C=CCOC[C@H](O)CN1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679723 569126929 /nfs/dbraw/zinc/12/69/29/569126929.db2.gz CVGYUZNEGPYTQI-NHCUHLMSSA-N 0 0 406.498 1.942 50 30 HDEARN COCCNC(=O)c1ccc(Cl)c(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006918158 569181419 /nfs/dbraw/zinc/18/14/19/569181419.db2.gz BQDOKYRYLXVRIN-CHWSQXEVSA-N 0 0 403.913 1.206 50 30 HDEARN C[C@@H]1C[C@H](C)CN(c2nccn3c2nn(CC(=O)Nc2ccc(C#N)cc2)c3=O)C1 ZINC000065151873 569185857 /nfs/dbraw/zinc/18/58/57/569185857.db2.gz XYRMJOPAYVECQO-GASCZTMLSA-N 0 0 405.462 1.884 50 30 HDEARN Cn1cc(CCN2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)c2cccnc21 ZINC000065164786 569189385 /nfs/dbraw/zinc/18/93/85/569189385.db2.gz VVSUCUIQEHLZQD-UHFFFAOYSA-N 0 0 409.515 1.994 50 30 HDEARN Cc1ccc2c(c1)N(Cc1cccc(C#N)c1)N=C(C(=O)N1CCOCC1)S2(=O)=O ZINC000065183367 569191004 /nfs/dbraw/zinc/19/10/04/569191004.db2.gz KTGUYKRBZOFIMO-UHFFFAOYSA-N 0 0 424.482 1.833 50 30 HDEARN COc1ccc(CCNC(=O)c2ccccc2NC(=O)Cn2cnc(C#N)n2)cc1 ZINC000014143529 569258693 /nfs/dbraw/zinc/25/86/93/569258693.db2.gz BCAOJUAYXOVICD-UHFFFAOYSA-N 0 0 404.430 1.770 50 30 HDEARN N#C[C@@H]1CN(C(=O)c2cnc3ccc(I)cc3c2O)CCO1 ZINC000089807299 569266223 /nfs/dbraw/zinc/26/62/23/569266223.db2.gz VYGSAMPMTBVWHP-SNVBAGLBSA-N 0 0 409.183 1.497 50 30 HDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000017027678 569271975 /nfs/dbraw/zinc/27/19/75/569271975.db2.gz LXFLCLLTFCKKFB-NVYDRDRZSA-N 0 0 408.423 1.953 50 30 HDEARN C/C(Cl)=C/Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C ZINC000071787266 569283288 /nfs/dbraw/zinc/28/32/88/569283288.db2.gz XPWCVNPKXNPAAT-ZKRKXYIJSA-N 0 0 402.842 1.728 50 30 HDEARN CCN(CC)S(=O)(=O)c1cccc(NC(=O)CON=C(C)c2cnn(C)c2)c1 ZINC000252458548 569286602 /nfs/dbraw/zinc/28/66/02/569286602.db2.gz QOJAAXRSCMBMKM-UHFFFAOYSA-N 0 0 407.496 1.830 50 30 HDEARN CCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000007688542 569300868 /nfs/dbraw/zinc/30/08/68/569300868.db2.gz SYMOPLLMLUPURI-UHFFFAOYSA-N 0 0 419.441 1.471 50 30 HDEARN CCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCOCC2)SC1=S ZINC000002256061 569326344 /nfs/dbraw/zinc/32/63/44/569326344.db2.gz XVTADFOCMUWBPW-ZROIWOOFSA-N 0 0 404.517 1.623 50 30 HDEARN CCC1(CC)NC(=O)N(CC(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)C1=O ZINC000013069672 569408500 /nfs/dbraw/zinc/40/85/00/569408500.db2.gz IYOCORWDIQCSGM-UHFFFAOYSA-N 0 0 418.475 1.701 50 30 HDEARN NNC(=NS(=O)(=O)c1ccccc1)NN=c1[nH]cc(C(F)(F)F)cc1Cl ZINC000013397082 569413255 /nfs/dbraw/zinc/41/32/55/569413255.db2.gz QQDNWHJDHXFAOQ-UHFFFAOYSA-N 0 0 408.793 1.879 50 30 HDEARN C=CCN1CCN(CC2=C(C(=O)OCC)[C@H](c3cccc(F)c3)NC(=O)N2)CC1 ZINC000067287286 571064943 /nfs/dbraw/zinc/06/49/43/571064943.db2.gz RUNOYUHBKJLBAG-IBGZPJMESA-N 0 0 402.470 1.800 50 30 HDEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000008667112 571100048 /nfs/dbraw/zinc/10/00/48/571100048.db2.gz GHVZYTMGMOTXHE-INIZCTEOSA-N 0 0 417.399 1.731 50 30 HDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc([C@@]2(C)NC(=O)NC2=O)c1 ZINC000040111116 571169167 /nfs/dbraw/zinc/16/91/67/571169167.db2.gz ZWQSODRHJPJDHK-OAQYLSRUSA-N 0 0 407.430 1.489 50 30 HDEARN Cn1c2nc(N=NCc3ccc(O)cc3O)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000009057724 571216836 /nfs/dbraw/zinc/21/68/36/571216836.db2.gz DVWPXTSVNYEWEQ-SSDVNMTOSA-N 0 0 420.429 1.339 50 30 HDEARN CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000010452766 571303143 /nfs/dbraw/zinc/30/31/43/571303143.db2.gz DJLZZVRAMPCLQQ-UHFFFAOYSA-N 0 0 402.501 1.822 50 30 HDEARN C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000056945981 518881387 /nfs/dbraw/zinc/88/13/87/518881387.db2.gz GNJSZBSZDDPDGC-LJQANCHMSA-N 0 0 412.490 1.570 50 30 HDEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000056945978 518881431 /nfs/dbraw/zinc/88/14/31/518881431.db2.gz GNJSZBSZDDPDGC-IBGZPJMESA-N 0 0 412.490 1.570 50 30 HDEARN COCCCS(=O)(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000096003793 523427225 /nfs/dbraw/zinc/42/72/25/523427225.db2.gz BNSFVCUNKGTHMZ-INIZCTEOSA-N 0 0 416.341 1.998 50 30 HDEARN Cc1ccc(S(=O)(=O)N/N=C2\C3CN4CC2(c2ccccc2)CN(C3)CC4)cc1 ZINC000022938125 525516392 /nfs/dbraw/zinc/51/63/92/525516392.db2.gz UDLXWFKNLSZKMY-XTQSDGFTSA-N 0 0 410.543 1.828 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1)c1ccncc1 ZINC000020219568 527671216 /nfs/dbraw/zinc/67/12/16/527671216.db2.gz BLRBJMFDQNSQRG-LJQANCHMSA-N 0 0 408.458 1.777 50 30 HDEARN CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccncc1 ZINC000004334994 557543323 /nfs/dbraw/zinc/54/33/23/557543323.db2.gz LBVBAUHFALALIX-ZVHZXABRSA-N 0 0 403.446 1.713 50 30 HDEARN CCOc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1O ZINC000004404859 557552314 /nfs/dbraw/zinc/55/23/14/557552314.db2.gz CUGQDQNORQBATD-KGENOOAVSA-N 0 0 413.482 1.859 50 30 HDEARN Cn1c2nc(NN=C3c4ccccc4NC3=O)n(Cc3ccccc3)c2c(=O)[nH]c1=O ZINC000005093007 557634994 /nfs/dbraw/zinc/63/49/94/557634994.db2.gz IURHHINHIHMATC-UHFFFAOYSA-N 0 0 415.413 1.240 50 30 biogenic HDEARN CN(CC(=O)ONC(=N)c1cccnc1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006574669 557708643 /nfs/dbraw/zinc/70/86/43/557708643.db2.gz XXMHSJSCGWLLJU-UHFFFAOYSA-N 0 0 417.274 1.873 50 30 HDEARN CCN(C(=O)[C@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000014246403 558647465 /nfs/dbraw/zinc/64/74/65/558647465.db2.gz IBXQYSWLHRVMBD-BBRMVZONSA-N 0 0 421.475 1.120 50 30 HDEARN CCOC(=O)C=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)CC(=O)OCC ZINC000015109353 558723612 /nfs/dbraw/zinc/72/36/12/558723612.db2.gz CYFGXJOITYQGDL-PDGQHHTCSA-N 0 0 410.339 1.746 50 30 HDEARN Cc1cc(C)nc(NC(NCCc2c[nH]cn2)=[NH+]C(=S)[N-]C[C@H]2CCCO2)n1 ZINC000018054433 558830250 /nfs/dbraw/zinc/83/02/50/558830250.db2.gz UNJLGHATDSOMRQ-OAHLLOKOSA-N 0 0 402.528 1.470 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000013735980 558861497 /nfs/dbraw/zinc/86/14/97/558861497.db2.gz SSWXWIJCWIRGBN-IBGZPJMESA-N 0 0 410.474 1.937 50 30 HDEARN N#Cc1ccc(CN2CCN(C(=O)Cn3cnc4ccc(F)cc4c3=O)CC2)cc1 ZINC000023108156 559009638 /nfs/dbraw/zinc/00/96/38/559009638.db2.gz IDESVOPQDSADFY-UHFFFAOYSA-N 0 0 405.433 1.752 50 30 HDEARN COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000005245497 560550361 /nfs/dbraw/zinc/55/03/61/560550361.db2.gz PISDFKBJTJLVJV-PCXBOJNVSA-N 0 0 410.517 1.711 50 30 HDEARN N#Cc1nccnc1N1CCC(CNC(=O)[C@@H]2CC(=O)N(c3ccccc3)C2)CC1 ZINC000206603426 560584584 /nfs/dbraw/zinc/58/45/84/560584584.db2.gz CFIIJNSCGYJHOF-QGZVFWFLSA-N 0 0 404.474 1.734 50 30 HDEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1 ZINC000101311480 560791356 /nfs/dbraw/zinc/79/13/56/560791356.db2.gz LXFLCLLTFCKKFB-DLUYNBLVSA-N 0 0 408.423 1.953 50 30 HDEARN COc1ccc(OC)c([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102548947 560814712 /nfs/dbraw/zinc/81/47/12/560814712.db2.gz RXFBEAVFCIRKOP-GHNGSUTGSA-N 0 0 417.414 1.727 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)c(C)n1 ZINC000102738053 560824684 /nfs/dbraw/zinc/82/46/84/560824684.db2.gz RBYSAQXZORBJSI-LFVOPCPISA-N 0 0 423.473 1.242 50 30 HDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@H]1CCCO1 ZINC000105347817 560870691 /nfs/dbraw/zinc/87/06/91/560870691.db2.gz HZMYNJNOVVCOKQ-YTBAZRAKSA-N 0 0 410.473 1.196 50 30 HDEARN CCCCCCCCN1C(=O)C(=CN[C@H]2CCS(=O)(=O)C2)C(=O)NC1=S ZINC000105490598 560873513 /nfs/dbraw/zinc/87/35/13/560873513.db2.gz RGORHSJZXKKFEB-UQRISPGASA-N 0 0 401.554 1.251 50 30 HDEARN CC(C)CN(CC(=O)N[C@](C)(C#N)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000048304138 568436258 /nfs/dbraw/zinc/43/62/58/568436258.db2.gz PVNBTHNIXSHOOG-HXUWFJFHSA-N 0 0 404.515 1.046 50 30 HDEARN C[C@]1(c2ccc3ccccc3c2)NC(=O)N(CC(=O)OCC(=O)NCCC#N)C1=O ZINC000005776468 568505460 /nfs/dbraw/zinc/50/54/60/568505460.db2.gz LMNBTKQGYUGHLZ-OAQYLSRUSA-N 0 0 408.414 1.180 50 30 HDEARN C#CC[C@@H](NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1)C(N)=O ZINC000095441684 568610776 /nfs/dbraw/zinc/61/07/76/568610776.db2.gz XHLCCRSMLZBLSE-QGZVFWFLSA-N 0 0 400.456 1.678 50 30 HDEARN N#C[C@H](c1ccc(Br)cc1)N1CCN(CCN2C(=O)CNC2=O)CC1 ZINC000095454667 568616435 /nfs/dbraw/zinc/61/64/35/568616435.db2.gz QNHRLYMCCHXHPD-OAHLLOKOSA-N 0 0 406.284 1.183 50 30 HDEARN N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1 ZINC000020533827 568625774 /nfs/dbraw/zinc/62/57/74/568625774.db2.gz HRVHQFDGEBNQFH-UHFFFAOYSA-N 0 0 416.437 1.984 50 30 HDEARN CC(C)[C@H](C#N)N1CCN(C(=O)CCCN(C)S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000095955880 568669302 /nfs/dbraw/zinc/66/93/02/568669302.db2.gz FHZSKJBAFOBECY-IBGZPJMESA-N 0 0 424.542 1.919 50 30 HDEARN C=CCSc1nnc2c3c(nc(-c4ccc(OC)cc4)n12)n(C)c(=O)n(C)c3=O ZINC000012391877 568695769 /nfs/dbraw/zinc/69/57/69/568695769.db2.gz YQCUCERLYWMQBP-UHFFFAOYSA-N 0 0 410.459 1.629 50 30 HDEARN O=C1c2ccccc2S(=O)(=O)N(CCO)/C1=C/c1ccc(N2CCOCC2)s1 ZINC000012391972 568696410 /nfs/dbraw/zinc/69/64/10/568696410.db2.gz QZVHEXJGZVHUSN-DTQAZKPQSA-N 0 0 420.512 1.805 50 30 HDEARN CCn1nc(C)c(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)c1C ZINC000096323306 568731642 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C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(OCC(N)=O)c(OC)c1)CC(=O)N2 ZINC000021785044 519081920 /nfs/dbraw/zinc/08/19/20/519081920.db2.gz PKROOMLBTCLSCH-LLVKDONJSA-N 0 0 416.459 1.395 50 30 HDEARN C=CCn1c(-c2cc(C)oc2C)cn2cc(C(=O)N[C@@H]3CCN(C)C3=O)nc2c1=O ZINC000072475336 519148388 /nfs/dbraw/zinc/14/83/88/519148388.db2.gz FOOKAAYHFCJWFB-OAHLLOKOSA-N 0 0 409.446 1.519 50 30 HDEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NCc2cccnc2)c1=N ZINC000100627485 519272698 /nfs/dbraw/zinc/27/26/98/519272698.db2.gz HHCGUQYSLIDTEZ-UHFFFAOYSA-N 0 0 400.442 1.948 50 30 HDEARN CC(=O)NCCNC=C1C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O ZINC000020575648 519663024 /nfs/dbraw/zinc/66/30/24/519663024.db2.gz PGSZLJGAODUENK-WJDWOHSUSA-N 0 0 405.501 1.848 50 30 HDEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(OCC)cc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000012657278 521175418 /nfs/dbraw/zinc/17/54/18/521175418.db2.gz QMNAXMQXFDUTGE-XFGYDDDFSA-N 0 0 423.469 1.823 50 30 biogenic HDEARN 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ZINC000102886116 526952884 /nfs/dbraw/zinc/95/28/84/526952884.db2.gz GUDFBNINGRTIND-HVESIFNPSA-N 0 0 413.386 1.420 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccccn1)c1ccc([N+](=O)[O-])cc1 ZINC000102559004 526954007 /nfs/dbraw/zinc/95/40/07/526954007.db2.gz XRXOCKPTTVOCLB-GROYHEBESA-N 0 0 413.386 1.420 50 30 HDEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000056900458 527121645 /nfs/dbraw/zinc/12/16/45/527121645.db2.gz OUOHZOLDXIOCFG-KSEXSDGBSA-N 0 0 422.420 1.773 50 30 HDEARN O=S(=O)(N=C1NCN(C[C@@H]2CCCO2)CN1)c1ccc(Br)cc1 ZINC000022607980 527205729 /nfs/dbraw/zinc/20/57/29/527205729.db2.gz TYHZCDKHHFUGBN-LBPRGKRZSA-N 0 0 403.302 1.083 50 30 HDEARN COCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c(O)c2)c2nc3ccccc3nc21 ZINC000002249587 557331097 /nfs/dbraw/zinc/33/10/97/557331097.db2.gz HVXOUDWPBDFRBZ-BHGWPJFGSA-N 0 0 420.429 1.836 50 30 HDEARN N#Cc1ccc(C(=O)N2CCN(c3ncccc3C(=O)NC[C@@H]3CCCO3)CC2)cc1 ZINC000022647137 557481957 /nfs/dbraw/zinc/48/19/57/557481957.db2.gz IBVVEHVDBLAYQU-IBGZPJMESA-N 0 0 419.485 1.824 50 30 HDEARN Cn1c2nc(N=NCc3cccc(O)c3)n(CCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000005356353 557646713 /nfs/dbraw/zinc/64/67/13/557646713.db2.gz HAZAFVBBDHZLQH-LPYMAVHISA-N 0 0 420.429 1.654 50 30 HDEARN CCC(=O)N[C@H](c1nnc2n1CCN(C(=O)C1=CC(=O)CC(C)(C)O1)CC2)C(C)C ZINC000012211967 558354118 /nfs/dbraw/zinc/35/41/18/558354118.db2.gz XGPBNVWKKIOQHE-SFHVURJKSA-N 0 0 417.510 1.538 50 30 HDEARN COc1ccccc1-c1cc(C(F)F)n2ncc(C(=O)N[C@@H](C#N)C(N)=O)c2n1 ZINC000013644922 558556381 /nfs/dbraw/zinc/55/63/81/558556381.db2.gz SAMPGNJMAFWIIA-LBPRGKRZSA-N 0 0 400.345 1.450 50 30 HDEARN COc1ccc(-c2cc(C(F)(F)F)n3ncc(C(=O)N[C@H](C#N)C(N)=O)c3n2)cc1 ZINC000013644942 558556392 /nfs/dbraw/zinc/55/63/92/558556392.db2.gz PKBOSGQCPXDILH-CYBMUJFWSA-N 0 0 418.335 1.531 50 30 HDEARN O=C(CSc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)N[C@H]1CCS(=O)(=O)C1 ZINC000013878639 558599301 /nfs/dbraw/zinc/59/93/01/558599301.db2.gz KOUQJMHHZIZHFR-NSHDSACASA-N 0 0 419.488 1.757 50 30 HDEARN C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000004554271 558721733 /nfs/dbraw/zinc/72/17/33/558721733.db2.gz DGMXOMXQXDAZEV-HNNXBMFYSA-N 0 0 413.927 1.692 50 30 HDEARN C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000066331828 558769961 /nfs/dbraw/zinc/76/99/61/558769961.db2.gz WXURHACBFYSXBI-BDLZSTISSA-N 0 0 410.457 1.844 50 30 HDEARN C#CCNS(=O)(=O)c1ccc(C(=O)NC[C@H](CO)Cc2ccc(F)cc2)cc1 ZINC000072311515 558787552 /nfs/dbraw/zinc/78/75/52/558787552.db2.gz JOBUEDCEBQPMEE-MRXNPFEDSA-N 0 0 404.463 1.318 50 30 HDEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)CSc1nnnn1C1CC1 ZINC000033023583 558840283 /nfs/dbraw/zinc/84/02/83/558840283.db2.gz SBEUJJYEQGBKLK-UHFFFAOYSA-N 0 0 423.506 1.489 50 30 HDEARN CNS(=O)(=O)C[C@H]1CCCN1C(=O)c1ccc(COc2ccccc2C#N)o1 ZINC000072314235 558842768 /nfs/dbraw/zinc/84/27/68/558842768.db2.gz KDJAESFHLGJNKB-OAHLLOKOSA-N 0 0 403.460 1.884 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000013720498 558858964 /nfs/dbraw/zinc/85/89/64/558858964.db2.gz KTBBTFFBVPGNCI-QGZVFWFLSA-N 0 0 400.435 1.530 50 30 HDEARN CC(C)(C)OC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000071788207 558911997 /nfs/dbraw/zinc/91/19/97/558911997.db2.gz JUMSBOKRGDETHL-AWEZNQCLSA-N 0 0 420.418 1.620 50 30 HDEARN COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(CC#N)CC1 ZINC000058268476 558916029 /nfs/dbraw/zinc/91/60/29/558916029.db2.gz HGECZCWIZALMFQ-UHFFFAOYSA-N 0 0 408.705 1.941 50 30 HDEARN C[C@H](NC(=O)c1ccccc1)c1nnc(SCC(=O)N=C2NCCS2)n1C ZINC000004736561 559036449 /nfs/dbraw/zinc/03/64/49/559036449.db2.gz RMPSYDTWYZIGIZ-NSHDSACASA-N 0 0 404.521 1.617 50 30 HDEARN Cc1ccc(Cn2c(N=NCc3ccccc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000004811660 559069288 /nfs/dbraw/zinc/06/92/88/559069288.db2.gz CFDIKCMEBOZCBH-FSJBWODESA-N 0 0 418.457 1.942 50 30 HDEARN CC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(Cl)cc3)CC2=O)CC1 ZINC000100641912 559137273 /nfs/dbraw/zinc/13/72/73/559137273.db2.gz ZYCGAOWTVJUGEO-UHFFFAOYSA-N 0 0 403.910 1.993 50 30 HDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2c(CO)nc3ccccc32)CC1 ZINC000023508551 559176483 /nfs/dbraw/zinc/17/64/83/559176483.db2.gz DKMQBEAZHMLHSE-UHFFFAOYSA-N 0 0 411.487 1.364 50 30 HDEARN Cc1ccc(Cn2c(N=NCc3cccnc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005054436 559239067 /nfs/dbraw/zinc/23/90/67/559239067.db2.gz VAQJYVHCQJBCHT-FSJBWODESA-N 0 0 403.446 1.631 50 30 HDEARN CC1(C)CC(=O)C(=CNCCN2CCN(CC(=O)Nc3ccccc3)CC2)C(=O)C1 ZINC000100636643 559247950 /nfs/dbraw/zinc/24/79/50/559247950.db2.gz BAWAEBOZIODGBW-UHFFFAOYSA-N 0 0 412.534 1.674 50 30 HDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1 ZINC000005204427 560538554 /nfs/dbraw/zinc/53/85/54/560538554.db2.gz HZMYNJNOVVCOKQ-CDBWGRBASA-N 0 0 410.473 1.196 50 30 HDEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000005358516 560569670 /nfs/dbraw/zinc/56/96/70/560569670.db2.gz WKHTTYLHGQCDSX-UHFFFAOYSA-N 0 0 422.420 1.773 50 30 HDEARN Cn1c2nc(N=NCc3ccc(O)cc3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000005460995 560592851 /nfs/dbraw/zinc/59/28/51/560592851.db2.gz DWRZYASXFCFWBD-LSHDLFTRSA-N 0 0 408.393 1.762 50 30 HDEARN COC(=O)C(C(=O)CSc1nnnn1-c1ccc(O)cc1)=C1Nc2ccccc2N1 ZINC000008825332 560639609 /nfs/dbraw/zinc/63/96/09/560639609.db2.gz IXSUFQZALHUTPU-UHFFFAOYSA-N 0 0 424.442 1.951 50 30 HDEARN CCN(CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301486 560791219 /nfs/dbraw/zinc/79/12/19/560791219.db2.gz TWZKDOXSDLSSDK-RGEMVIMISA-N 0 0 411.549 1.781 50 30 HDEARN COc1ccc(-n2c(=O)[nH]c([O-])c(C=Nc3ccc(N4CCOCC4)cc3)c2=O)cc1 ZINC000102549687 560814777 /nfs/dbraw/zinc/81/47/77/560814777.db2.gz VJBRKVJZLFBHCJ-OEAKJJBVSA-N 0 0 422.441 1.827 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccncc2)c(C)n1 ZINC000102747539 560824184 /nfs/dbraw/zinc/82/41/84/560824184.db2.gz MFPRPHKWIPSGBG-WOOAAIBNSA-N 0 0 423.473 1.242 50 30 HDEARN CC1CCN(S(=O)(=O)c2cccn(CC(=O)Nc3ccccc3C#N)c2=O)CC1 ZINC000049409114 568449544 /nfs/dbraw/zinc/44/95/44/568449544.db2.gz NSGOEDANMFBBSJ-UHFFFAOYSA-N 0 0 414.487 1.779 50 30 HDEARN C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000024843535 568470555 /nfs/dbraw/zinc/47/05/55/568470555.db2.gz HHUKXUHRQNMOFM-STQMWFEESA-N 0 0 419.434 1.935 50 30 HDEARN CCCc1nc(N2CCN(CC(=O)NC[C@@H]3CCCO3)CC2)c(C#N)c2c1CCC2 ZINC000095346268 568599970 /nfs/dbraw/zinc/59/99/70/568599970.db2.gz AQCTXDLNJSQCHA-KRWDZBQOSA-N 0 0 411.550 1.812 50 30 HDEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)oc1NC[C@@H]1CCCO1 ZINC000012421129 568720191 /nfs/dbraw/zinc/72/01/91/568720191.db2.gz UKUWBPUGXONTJZ-HNNXBMFYSA-N 0 0 418.475 1.825 50 30 HDEARN COc1ccc(Br)cc1CN=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000254520461 568722642 /nfs/dbraw/zinc/72/26/42/568722642.db2.gz OCUQRJMLFDUGCS-UHFFFAOYSA-N 0 0 421.255 1.188 50 30 HDEARN CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@H](O)C[C@@]31C ZINC000257358660 568818184 /nfs/dbraw/zinc/81/81/84/568818184.db2.gz VSALOKQOIAOTCW-XQMRFZOBSA-N 0 0 418.486 1.484 50 30 HDEARN N#Cc1ccc(CN2CCN(C(=O)[C@H]3CC(=O)N(Cc4ccccn4)C3)CC2)cc1 ZINC000012545466 568850251 /nfs/dbraw/zinc/85/02/51/568850251.db2.gz PAVLZGNWIHAUAJ-FQEVSTJZSA-N 0 0 403.486 1.646 50 30 HDEARN Cc1ccc2nc([C@H](C#N)C(=O)c3nc(S(C)(=O)=O)ncc3Cl)[nH]c(=O)c2c1 ZINC000003186751 568860433 /nfs/dbraw/zinc/86/04/33/568860433.db2.gz FBJDUFUQYYUJQB-SNVBAGLBSA-N 0 0 417.834 1.569 50 30 HDEARN NS(=O)(=O)c1ccc(CCNC(=O)CN2CCN(c3ccccc3O)CC2)cc1 ZINC000058123647 568888988 /nfs/dbraw/zinc/88/89/88/568888988.db2.gz GENCRVSISOVUAD-UHFFFAOYSA-N 0 0 418.519 1.361 50 30 HDEARN Cc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cc1 ZINC000003419382 568899453 /nfs/dbraw/zinc/89/94/53/568899453.db2.gz HOHSRKSHKKIEOR-UHFFFAOYSA-N 0 0 401.444 1.983 50 30 HDEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)NC[C@@H](O)COC)nc2c1=O ZINC000072448039 568920544 /nfs/dbraw/zinc/92/05/44/568920544.db2.gz GERHMJPKYJPIOH-CYBMUJFWSA-N 0 0 416.865 1.740 50 30 HDEARN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(C#N)cc2)c2c(n(C)c(=O)n(C)c2=O)N1 ZINC000004291701 568959730 /nfs/dbraw/zinc/95/97/30/568959730.db2.gz QYBMQPZBGFDNEK-QGZVFWFLSA-N 0 0 408.458 1.986 50 30 HDEARN C=CCn1c(SCC(=O)N[C@]2(C)CCS(=O)(=O)C2)nc2ccccc2c1=O ZINC000008282302 568987506 /nfs/dbraw/zinc/98/75/06/568987506.db2.gz VYSZZYXOHVRRGT-GOSISDBHSA-N 0 0 407.517 1.368 50 30 HDEARN C=CCNc1nc(C(=O)OCC(=O)NCC(=O)Nc2ccc(F)c(F)c2)cs1 ZINC000014202304 569002076 /nfs/dbraw/zinc/00/20/76/569002076.db2.gz XPHDLKLQQIWUDE-UHFFFAOYSA-N 0 0 410.402 1.931 50 30 HDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)NC2CCCCCCC2)c1 ZINC000016557382 569005383 /nfs/dbraw/zinc/00/53/83/569005383.db2.gz DVSBHOVQVPQKBO-UHFFFAOYSA-N 0 0 406.504 1.984 50 30 HDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](C)c2ccc(-n3cncn3)cc2)c1 ZINC000012916691 569022375 /nfs/dbraw/zinc/02/23/75/569022375.db2.gz CNCDBWJPUPKJAV-OAHLLOKOSA-N 0 0 409.471 1.670 50 30 HDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1 ZINC000012938524 569028023 /nfs/dbraw/zinc/02/80/23/569028023.db2.gz GFYGWCYTHFDKOU-UHFFFAOYSA-N 0 0 410.459 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C=CCNC(=O)COc1coc(CN2CCN(c3ccccc3OC)CC2)cc1=O ZINC000056949943 518895609 /nfs/dbraw/zinc/89/56/09/518895609.db2.gz MRLUWDJZEOFECG-UHFFFAOYSA-N 0 0 413.474 1.652 50 30 HDEARN C=CCNC(=O)[C@@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)C2CC2)CC1 ZINC000036211652 518917751 /nfs/dbraw/zinc/91/77/51/518917751.db2.gz SYMJIRJVRKZAPN-IBGZPJMESA-N 0 0 413.474 1.465 50 30 HDEARN C=CCn1c(SCn2nnc3ccccc3c2=O)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000024509080 519249087 /nfs/dbraw/zinc/24/90/87/519249087.db2.gz XNISIBSDWLMLNC-LBPRGKRZSA-N 0 0 418.504 1.221 50 30 HDEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccc(OC)cc2OC)c(=O)c1=O ZINC000033268755 519263965 /nfs/dbraw/zinc/26/39/65/519263965.db2.gz USXLZQNGWQEGMF-UHFFFAOYSA-N 0 0 409.442 1.683 50 30 HDEARN C=CCn1c2ccccc2n(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c1=O ZINC000033268707 519264874 /nfs/dbraw/zinc/26/48/74/519264874.db2.gz HVCSYHPRYUGVEA-UHFFFAOYSA-N 0 0 405.458 1.093 50 30 HDEARN C=CCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000022712045 519284049 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1.463 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000102752964 526483426 /nfs/dbraw/zinc/48/34/26/526483426.db2.gz RVXGKJCNZMJRHB-SELCWUDQSA-N 0 0 411.462 1.175 50 30 HDEARN N#Cc1ccc(-c2csc(C3=C(N)N(CCCN4CCOCC4)CC3=O)n2)cc1 ZINC000034769725 526583258 /nfs/dbraw/zinc/58/32/58/526583258.db2.gz RHTZZJKKCPSOEH-UHFFFAOYSA-N 0 0 409.515 1.916 50 30 HDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(-c4nnco4)cc3)CC2)cc1 ZINC000032772495 526681212 /nfs/dbraw/zinc/68/12/12/526681212.db2.gz KDXAWOKGVICEHB-UHFFFAOYSA-N 0 0 423.454 1.755 50 30 HDEARN Cc1oc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1S(=O)(=O)N1CCCC1 ZINC000040286908 526752493 /nfs/dbraw/zinc/75/24/93/526752493.db2.gz FOQYDSYBVKMGRD-UHFFFAOYSA-N 0 0 405.480 1.651 50 30 HDEARN O=C(CNC(=O)c1cccs1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036389646 526871424 /nfs/dbraw/zinc/87/14/24/526871424.db2.gz LCQWFLXBEOBOAU-UHFFFAOYSA-N 0 0 406.489 1.587 50 30 HDEARN CC[C@H](C)N1c2nc(N)c3c(N)nc(N4C[C@@H](C)O[C@@H](C)C4)c(C#N)c3c2CC1=O ZINC000012531267 536149198 /nfs/dbraw/zinc/14/91/98/536149198.db2.gz WFIVIQGAUATJEL-SDDRHHMPSA-N 0 0 409.494 1.967 50 30 HDEARN CSCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O ZINC000003874336 557501807 /nfs/dbraw/zinc/50/18/07/557501807.db2.gz RJWLAIMXRBDUMH-ULQDDVLXSA-N 0 0 401.573 1.505 50 30 in-vitro HDEARN N#Cc1c2n(c(=O)n(CC(=O)Nc3cc4c(cc3Cl)OCCCO4)c1=O)CCC2 ZINC000010559636 557547500 /nfs/dbraw/zinc/54/75/00/557547500.db2.gz WASHLMOHMZSIOL-UHFFFAOYSA-N 0 0 416.821 1.281 50 30 HDEARN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)C(=O)N1CCCS ZINC000008737882 557803025 /nfs/dbraw/zinc/80/30/25/557803025.db2.gz JEBMRUPFUNFZPZ-KDOFPFPSSA-N 0 0 404.448 1.504 50 30 HDEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc([N+](=O)[O-])c2)cc1 ZINC000013110950 558515357 /nfs/dbraw/zinc/51/53/57/558515357.db2.gz LQMJDRDGHPWVOK-UHFFFAOYSA-N 0 0 406.420 1.387 50 30 HDEARN Cc1nn(C)c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccco1 ZINC000013691748 558855940 /nfs/dbraw/zinc/85/59/40/558855940.db2.gz TVLSUAWMPFQDHZ-GOSISDBHSA-N 0 0 414.462 1.540 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1 ZINC000013724901 558860246 /nfs/dbraw/zinc/86/02/46/558860246.db2.gz GMUSXUCPMYNTAH-IBGZPJMESA-N 0 0 423.473 1.399 50 30 HDEARN C[C@]1(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)CC1(Cl)Cl ZINC000023156301 559021385 /nfs/dbraw/zinc/02/13/85/559021385.db2.gz WFOZTHPRLFDNHL-OAHLLOKOSA-N 0 0 402.303 1.975 50 30 HDEARN C=CCN1C(=O)c2ccc(C(=O)NCc3cccc(NS(C)(=O)=O)c3)cc2C1=O ZINC000011359726 559060709 /nfs/dbraw/zinc/06/07/09/559060709.db2.gz JSKCTTQQKNYMEH-UHFFFAOYSA-N 0 0 413.455 1.770 50 30 HDEARN CCC(=O)N1CCN(CCNC=C2C(=O)CC(c3ccc(OC)cc3)CC2=O)CC1 ZINC000100424847 559135114 /nfs/dbraw/zinc/13/51/14/559135114.db2.gz UNCHFRDWOPAWPE-UHFFFAOYSA-N 0 0 413.518 1.739 50 30 HDEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3OC(=O)c4ccccc43)CC2)C(=O)C1 ZINC000100428196 559135311 /nfs/dbraw/zinc/13/53/11/559135311.db2.gz KMUKKCYQRFEQAI-NRFANRHFSA-N 0 0 411.502 1.905 50 30 HDEARN O=C(NC1=C(N[C@H]2CCS(=O)(=O)C2)C(=O)c2ccccc2C1=O)c1ccccc1 ZINC000100432619 559200002 /nfs/dbraw/zinc/20/00/02/559200002.db2.gz XXPFGRVEANGYDQ-AWEZNQCLSA-N 0 0 410.451 1.484 50 30 HDEARN CNC(=O)/C(C#N)=c1\s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000005016748 559228498 /nfs/dbraw/zinc/22/84/98/559228498.db2.gz SRPXZIQTQHMBHT-IJKLSFDZSA-N 0 0 406.423 1.056 50 30 HDEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)c2ccccc2)cc1 ZINC000005209169 560538836 /nfs/dbraw/zinc/53/88/36/560538836.db2.gz AGXBFYMSCWRTTB-UXHMZNKVSA-N 0 0 418.457 1.911 50 30 HDEARN CCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)N1CCN(C(C)=O)CC1 ZINC000101451773 560795225 /nfs/dbraw/zinc/79/52/25/560795225.db2.gz WBSWUCBKDIYOOG-SFHVURJKSA-N 0 0 410.559 1.568 50 30 HDEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOCCO)[C@@H]2c2ccccn2)cc1 ZINC000102584960 560817115 /nfs/dbraw/zinc/81/71/15/560817115.db2.gz SCZNUAJCCFDMJO-LFVOPCPISA-N 0 0 412.442 1.911 50 30 HDEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c1 ZINC000102712819 560822961 /nfs/dbraw/zinc/82/29/61/560822961.db2.gz SATNHUMUZPPRDZ-NHFXJNLRSA-N 0 0 423.469 1.844 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccncc2)c(C)n1 ZINC000013692454 560826976 /nfs/dbraw/zinc/82/69/76/560826976.db2.gz MBVMZWMCAMFQFI-LJQANCHMSA-N 0 0 423.473 1.399 50 30 HDEARN CN(C(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)S(=O)(=O)c1cccc(C#N)c1 ZINC000103510254 560842818 /nfs/dbraw/zinc/84/28/18/560842818.db2.gz VVYYPCBNJUDWOO-HZPDHXFCSA-N 0 0 403.460 1.271 50 30 HDEARN N#Cc1cccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000012030858 560887180 /nfs/dbraw/zinc/88/71/80/560887180.db2.gz UBOYBTNCCKEBFC-QGZVFWFLSA-N 0 0 404.469 1.771 50 30 HDEARN COC(=O)[C@H]1CCN(CC(=O)N(C)Cc2cc(C#N)ccc2F)[C@H](C(=O)OC)C1 ZINC000108386202 568418514 /nfs/dbraw/zinc/41/85/14/568418514.db2.gz LNCOTFKEUSYJIK-YOEHRIQHSA-N 0 0 405.426 1.082 50 30 HDEARN C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)C(=O)Nc1ccc(Cl)cn1 ZINC000024766522 568461542 /nfs/dbraw/zinc/46/15/42/568461542.db2.gz SCIZJJSJMZAOCW-LLVKDONJSA-N 0 0 422.850 1.455 50 30 HDEARN CN(C)S(=O)(=O)c1ccc(N2CC(=O)N(C3CCCC3)C2=O)c(OCC#N)c1 ZINC000012322801 568471139 /nfs/dbraw/zinc/47/11/39/568471139.db2.gz DGHDXNGXOHKEFG-UHFFFAOYSA-N 0 0 406.464 1.550 50 30 HDEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(N[C@@H](C)C(N)=O)C[C@H]1C ZINC000604405702 568492647 /nfs/dbraw/zinc/49/26/47/568492647.db2.gz URQIGPIXVKCXMU-MGOSUKFUSA-N 0 0 408.838 1.627 50 30 biogenic HDEARN N#C[C@@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000095455118 568616610 /nfs/dbraw/zinc/61/66/10/568616610.db2.gz SBIPFQHFAVTHEB-GOSISDBHSA-N 0 0 403.446 1.422 50 30 HDEARN CC1(C)Cc2c(C#N)c(N3CCN(C(=O)C(N)=O)CC3)nc(-c3ccccc3)c2CO1 ZINC000020650963 568639212 /nfs/dbraw/zinc/63/92/12/568639212.db2.gz CGRGJDPJYCWSIU-UHFFFAOYSA-N 0 0 419.485 1.605 50 30 HDEARN CN1CCc2c(C#N)c(SCCN3CCOCC3)nc(N3CCOCC3)c2C1 ZINC000020648658 568639223 /nfs/dbraw/zinc/63/92/23/568639223.db2.gz GVKLLQCVZAADPU-UHFFFAOYSA-N 0 0 403.552 1.202 50 30 HDEARN N#CC1(NC(=O)CN2CCN([C@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1 ZINC000095999737 568680757 /nfs/dbraw/zinc/68/07/57/568680757.db2.gz XUQFQUWWVQCDFN-FQEVSTJZSA-N 0 0 409.534 1.752 50 30 HDEARN Cc1cc(C)n(CC(=O)Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2)c(=O)c1C#N ZINC000021354708 568687959 /nfs/dbraw/zinc/68/79/59/568687959.db2.gz JDYUEVXGGZSMND-GOSISDBHSA-N 0 0 408.458 1.884 50 30 HDEARN COC(=O)C1=C(N)n2c(=O)/c(=C/c3ccccc3)sc2=C(C#N)[C@H]1c1ccccc1 ZINC000001057472 568764785 /nfs/dbraw/zinc/76/47/85/568764785.db2.gz YSKCBOLOLWEQPF-XUDLPTGHSA-N 0 0 415.474 1.511 50 30 HDEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)cc2OC)n1 ZINC000002733156 568805150 /nfs/dbraw/zinc/80/51/50/568805150.db2.gz BPKZBPCMFVDIAU-DJKKODMXSA-N 0 0 402.436 1.910 50 30 HDEARN Cc1nn(CC(=O)NCC/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c(C)c1[N+](=O)[O-] ZINC000002733923 568805294 /nfs/dbraw/zinc/80/52/94/568805294.db2.gz OAWVYTAHABYHNU-CNHKJKLMSA-N 0 0 418.366 1.280 50 30 HDEARN C=CCOC[C@H](O)CN1CCO[C@H](CN(CCOC)C(=O)c2cccc(F)c2)C1 ZINC000230150245 568852777 /nfs/dbraw/zinc/85/27/77/568852777.db2.gz SASKVOJWUAQTHE-UXHICEINSA-N 0 0 410.486 1.179 50 30 HDEARN O=C(C1=CCC(=Nc2ncccn2)C=C1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000334159290 568863423 /nfs/dbraw/zinc/86/34/23/568863423.db2.gz VCCQPJZFXFHSBO-QGZVFWFLSA-N 0 0 401.492 1.249 50 30 HDEARN CCCCN1C(=O)C(=O)C2=C(c3ccc(C)cc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624811 568864566 /nfs/dbraw/zinc/86/45/66/568864566.db2.gz ORBWXJYKYKQBOZ-VWNXMTODSA-N 0 0 421.449 1.683 50 30 HDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000003411294 568898126 /nfs/dbraw/zinc/89/81/26/568898126.db2.gz YQQRBJAHGMJESL-UHFFFAOYSA-N 0 0 409.464 1.393 50 30 HDEARN N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1 ZINC000012751718 568940956 /nfs/dbraw/zinc/94/09/56/568940956.db2.gz VQLLJJXAFQBJQK-INIZCTEOSA-N 0 0 419.484 1.276 50 30 HDEARN C[C@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000012810900 568985173 /nfs/dbraw/zinc/98/51/73/568985173.db2.gz WZMARSBXCUVSQC-STQMWFEESA-N 0 0 419.434 1.935 50 30 HDEARN C=CCN1C(=O)c2ccc(C(=O)O[C@@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O ZINC000014253094 569002433 /nfs/dbraw/zinc/00/24/33/569002433.db2.gz YJIMYVNEGIYEIL-LBPRGKRZSA-N 0 0 421.409 1.752 50 30 HDEARN CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(/C=C3/C=CC(=O)C(O)=C3)c(N)n21 ZINC000015952514 569024472 /nfs/dbraw/zinc/02/44/72/569024472.db2.gz WPNXSSIQPFCMBG-TWGQIWQCSA-N 0 0 415.452 1.859 50 30 HDEARN N#Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1 ZINC000035613161 569046405 /nfs/dbraw/zinc/04/64/05/569046405.db2.gz RWBUHXRZPURYTF-FQEVSTJZSA-N 0 0 406.442 1.481 50 30 HDEARN N#Cc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000006526650 569063242 /nfs/dbraw/zinc/06/32/42/569063242.db2.gz OALAQLLTBCSERZ-UHFFFAOYSA-N 0 0 401.444 1.597 50 30 HDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000006560015 569065737 /nfs/dbraw/zinc/06/57/37/569065737.db2.gz 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COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1OC ZINC000013372203 569255310 /nfs/dbraw/zinc/25/53/10/569255310.db2.gz DHBAQSITMOPJCL-KTKRTIGZSA-N 0 0 404.448 1.474 50 30 HDEARN OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=Nc1ccc(/C=C\c2ccnc3ccccc23)cc1 ZINC000252616724 569301393 /nfs/dbraw/zinc/30/13/93/569301393.db2.gz KEHJMTZZVXLHOZ-QIABKUFBSA-N 0 0 408.454 1.543 50 30 HDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCOc3ccccc3)CC2)cc1 ZINC000012993391 569406020 /nfs/dbraw/zinc/40/60/20/569406020.db2.gz XZAQBNGBKLTBGT-UHFFFAOYSA-N 0 0 414.487 1.653 50 30 HDEARN CSc1ccccc1NC(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000013137879 569409726 /nfs/dbraw/zinc/40/97/26/569409726.db2.gz DOZQMJUFCXVBNF-UHFFFAOYSA-N 0 0 419.484 1.740 50 30 HDEARN CS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)OCC(=O)Nc1sccc1C#N ZINC000013148275 569409940 /nfs/dbraw/zinc/40/99/40/569409940.db2.gz LSSBXHFSRMJFLL-OAHLLOKOSA-N 0 0 419.484 1.488 50 30 HDEARN CCc1c(C(=O)N[C@@H](CO)CN2CCOCC2)nnn1-c1ccc(OC(C)C)cc1 ZINC000328591464 569415082 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/nfs/dbraw/zinc/81/34/86/560813486.db2.gz YDNMMRXVQNNNHG-UYTDBDHRSA-N 0 0 413.342 1.917 50 30 HDEARN N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)c1 ZINC000012029999 560887544 /nfs/dbraw/zinc/88/75/44/560887544.db2.gz JKVRYQRPMUXWOR-KRWDZBQOSA-N 0 0 404.469 1.771 50 30 HDEARN N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000012030003 560887559 /nfs/dbraw/zinc/88/75/59/560887559.db2.gz BOPVMZRKXHOAMI-QGZVFWFLSA-N 0 0 404.469 1.771 50 30 HDEARN CCN(Cc1ccc(C#N)cc1F)C(=O)[C@H]1CC(=O)N([C@H]2CCS(=O)(=O)C2)C1 ZINC000048235111 568432684 /nfs/dbraw/zinc/43/26/84/568432684.db2.gz ROSVGLNFDVOTDT-HOTGVXAUSA-N 0 0 407.467 1.081 50 30 HDEARN N#Cc1ccnc(N2CCN(CC(=O)Nc3cccc(C(=O)NC4CC4)c3)CC2)c1 ZINC000024765924 568461575 /nfs/dbraw/zinc/46/15/75/568461575.db2.gz LDEAFERRRYRRIN-UHFFFAOYSA-N 0 0 404.474 1.606 50 30 HDEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@@H](O)c3ccccc3)c2c(=O)[nH]c1=O ZINC000033930333 568524771 /nfs/dbraw/zinc/52/47/71/568524771.db2.gz ZSYHQTHMSXFWOB-LTNVFZTJSA-N 0 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30 HDEARN C=CCOc1nc2c(c(=O)n(Cc3ccc(Br)cc3)c(=O)n2C)n1C ZINC000013778220 569000670 /nfs/dbraw/zinc/00/06/70/569000670.db2.gz LCPUQDFCECAMGN-UHFFFAOYSA-N 0 0 405.252 1.809 50 30 biogenic HDEARN C=CCN1C(=O)/C(=C/c2c(NC[C@@H](C)O)nc3ccccn3c2=O)SC1=S ZINC000016735871 569005459 /nfs/dbraw/zinc/00/54/59/569005459.db2.gz MZLAWANMCHFUGO-NASPGAHYSA-N 0 0 402.501 1.874 50 30 HDEARN C=CCS(=O)(=O)N1CCC[C@@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020997040 569018984 /nfs/dbraw/zinc/01/89/84/569018984.db2.gz GUYMCHNYTIPSRX-GOSISDBHSA-N 0 0 407.536 1.513 50 30 HDEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1ccc(-n2cnnn2)cc1 ZINC000012932543 569025049 /nfs/dbraw/zinc/02/50/49/569025049.db2.gz YQIVKOFLRDZYML-UHFFFAOYSA-N 0 0 411.447 1.385 50 30 HDEARN CCN(CC)S(=O)(=O)c1cccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)c1 ZINC000006428637 569048805 /nfs/dbraw/zinc/04/88/05/569048805.db2.gz MCVWLRKUHCURBF-LJQANCHMSA-N 0 0 409.508 1.928 50 30 HDEARN CC(=O)c1c(C)[nH]c(C(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1C ZINC000006625772 569075873 /nfs/dbraw/zinc/07/58/73/569075873.db2.gz IVSROMBHVHIIMA-UHFFFAOYSA-N 0 0 414.487 1.853 50 30 HDEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NC[C@@H]2CCCO2)c1C ZINC000064813578 569099170 /nfs/dbraw/zinc/09/91/70/569099170.db2.gz KERBKSWADQBUEF-KRWDZBQOSA-N 0 0 407.474 1.890 50 30 HDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3cc(F)ccc3C)CC2)C(=O)C1=O ZINC000064835500 569104379 /nfs/dbraw/zinc/10/43/79/569104379.db2.gz CIKMSNPBQJENFO-UHFFFAOYSA-N 0 0 409.483 1.144 50 30 HDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(CC)cc3)CC2)C(=O)C1=O ZINC000064835492 569104438 /nfs/dbraw/zinc/10/44/38/569104438.db2.gz RCOGKXGWWSTDQL-UHFFFAOYSA-N 0 0 405.520 1.259 50 30 HDEARN O=C(NCc1ccccn1)c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006738974 569105683 /nfs/dbraw/zinc/10/56/83/569105683.db2.gz DQQXNQFSNCBGJB-JKSUJKDBSA-N 0 0 402.501 1.501 50 30 HDEARN C=CCOC[C@@H](O)CN1CCO[C@@H](CN(CC2CC2)C(=O)c2ccc(F)cc2)C1 ZINC000169679722 569126950 /nfs/dbraw/zinc/12/69/50/569126950.db2.gz CVGYUZNEGPYTQI-LEWJYISDSA-N 0 0 406.498 1.942 50 30 HDEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CN2CCN(c3ncccn3)CC2)c1C#N ZINC000036385115 569160006 /nfs/dbraw/zinc/16/00/06/569160006.db2.gz ZILANCBBWKUMCQ-SFHVURJKSA-N 0 0 423.521 1.706 50 30 HDEARN CNC(=O)/C(C#N)=c1/s/c(=C/c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000013777388 569257577 /nfs/dbraw/zinc/25/75/77/569257577.db2.gz SRPXZIQTQHMBHT-BZQOWOKFSA-N 0 0 406.423 1.056 50 30 HDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1 ZINC000017027674 569271997 /nfs/dbraw/zinc/27/19/97/569271997.db2.gz LXFLCLLTFCKKFB-XRNNBIEOSA-N 0 0 408.423 1.953 50 30 HDEARN CCOC(=O)COc1c(Br)cc(C=Nn2nnnc2N)cc1OCC ZINC000252594878 569296274 /nfs/dbraw/zinc/29/62/74/569296274.db2.gz BWOHSMLDSLGXLG-UHFFFAOYSA-N 0 0 413.232 1.241 50 30 HDEARN Cc1c(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cnn1-c1ccc(=O)[nH]n1 ZINC000013012637 569406645 /nfs/dbraw/zinc/40/66/45/569406645.db2.gz GJBXQQAPDKMHRY-UHFFFAOYSA-N 0 0 403.446 1.506 50 30 HDEARN Cn1c(N=NCc2ccncc2)nc2c1c(=O)n(Cc1cccc(F)c1)c(=O)n2C ZINC000008559869 571081267 /nfs/dbraw/zinc/08/12/67/571081267.db2.gz XHKUKGWWCFPZEB-FOKLQQMPSA-N 0 0 407.409 1.462 50 30 HDEARN COCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccncc1 ZINC000008617896 571095691 /nfs/dbraw/zinc/09/56/91/571095691.db2.gz BREYHLYGNRECLR-LGUFXXKBSA-N 0 0 414.425 1.612 50 30 HDEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000008913886 571150300 /nfs/dbraw/zinc/15/03/00/571150300.db2.gz OUOHZOLDXIOCFG-FOKLQQMPSA-N 0 0 422.420 1.773 50 30 HDEARN N#Cc1ccc(N2CCC(C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)nc1 ZINC000040089072 571159089 /nfs/dbraw/zinc/15/90/89/571159089.db2.gz LBHFIXXSBMRSTL-UHFFFAOYSA-N 0 0 405.462 1.140 50 30 HDEARN C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H]3CCS(=O)(=O)C3)c(=O)oc2c1 ZINC000009134809 571229455 /nfs/dbraw/zinc/22/94/55/571229455.db2.gz WKBLNJCXVOINRR-AWEZNQCLSA-N 0 0 405.472 1.902 50 30 HDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2cnn(-c3ccccc3)n2)CC1 ZINC000009223824 571238668 /nfs/dbraw/zinc/23/86/68/571238668.db2.gz GLSLNQLRTNGEHR-UHFFFAOYSA-N 0 0 422.470 1.286 50 30 HDEARN COc1cccc(NC(=O)C[C@H](C[NH+]2CCN(c3ncccc3C#N)CC2)C(=O)[O-])c1 ZINC000071280428 571290633 /nfs/dbraw/zinc/29/06/33/571290633.db2.gz NIAFKXUQNCNCDV-QGZVFWFLSA-N 0 0 423.473 1.813 50 30 HDEARN C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C ZINC000003872623 291190123 /nfs/dbraw/zinc/19/01/23/291190123.db2.gz OHCQJHSOBUTRHG-ZSYKLFOYSA-N 0 0 410.507 1.520 50 30 biogenic,in-man HDEARN N#Cc1cccc(C(=O)N2CCN(c3ncccc3C(=O)NC[C@H]3CCCO3)CC2)c1 ZINC000022648416 132475300 /nfs/dbraw/zinc/47/53/00/132475300.db2.gz UMLBXBXNXIPEJK-LJQANCHMSA-N 0 0 419.485 1.824 50 30 HDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nnc3ccccn32)c1 ZINC000032842979 518290196 /nfs/dbraw/zinc/29/01/96/518290196.db2.gz ANYOYBLOAVMQPM-QGZVFWFLSA-N 0 0 409.471 1.618 50 30 HDEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCOC)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000035965330 518854820 /nfs/dbraw/zinc/85/48/20/518854820.db2.gz WRTDXQLEHNQKDM-SFHVURJKSA-N 0 0 418.881 1.451 50 30 HDEARN C=CCNC(=O)[C@H](NC(=O)c1ccc2c(c1)OCO2)C1CCN(C(=O)CC)CC1 ZINC000036211648 518927636 /nfs/dbraw/zinc/92/76/36/518927636.db2.gz UUYRYDKJDPRNHY-LJQANCHMSA-N 0 0 401.463 1.465 50 30 HDEARN C=CCn1c(=O)c(=O)n(CC(=O)N2CCN(c3ccc(F)cc3)CC2)c2ccccc21 ZINC000033268715 519152405 /nfs/dbraw/zinc/15/24/05/519152405.db2.gz JNYVSPRXQSYOLZ-UHFFFAOYSA-N 0 0 422.460 1.837 50 30 HDEARN C=CCn1c(=O)n(CC=C)c(=O)n(C[C@@H](O)COc2cccc3ccccc32)c1=O ZINC000031584781 519166208 /nfs/dbraw/zinc/16/62/08/519166208.db2.gz YLVCXJKGDNEWIO-QGZVFWFLSA-N 0 0 409.442 1.137 50 30 HDEARN C=CCn1c(SC[C@@H](O)COc2ccccc2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000032751179 519234613 /nfs/dbraw/zinc/23/46/13/519234613.db2.gz HAHQLIKBTIMDJT-GJZGRUSLSA-N 0 0 409.533 1.898 50 30 HDEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CCN(C)CC3)cc2)c(=O)c1=O ZINC000033272737 519265669 /nfs/dbraw/zinc/26/56/69/519265669.db2.gz LCAJNJRFDXWVNR-UHFFFAOYSA-N 0 0 418.497 1.785 50 30 HDEARN C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CCOCC3)cc2)c(=O)c1=O ZINC000033272740 519265721 /nfs/dbraw/zinc/26/57/21/519265721.db2.gz QJBQQZGMZVSRGY-UHFFFAOYSA-N 0 0 405.454 1.870 50 30 HDEARN CN(CC(=O)Nc1ccccc1C#N)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000011625527 522518501 /nfs/dbraw/zinc/51/85/01/522518501.db2.gz IFXMTWYQIRKFRU-UHFFFAOYSA-N 0 0 404.430 1.114 50 30 HDEARN Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)CCc2c(C)[nH]c(=O)[nH]c2=O)c1 ZINC000032871455 524408329 /nfs/dbraw/zinc/40/83/29/524408329.db2.gz UJKAMQLDDMURDN-UHFFFAOYSA-N 0 0 412.446 1.411 50 30 HDEARN C[C@@H]1CN(S(=O)(=O)NCCCc2nn(-c3ccccc3)c(N)c2C#N)C[C@@H](C)O1 ZINC000032810016 525044784 /nfs/dbraw/zinc/04/47/84/525044784.db2.gz DZWFOXRHNQOSNG-HUUCEWRRSA-N 0 0 418.523 1.202 50 30 HDEARN N#Cc1cccc(S(=O)(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)c1 ZINC000021187488 526732271 /nfs/dbraw/zinc/73/22/71/526732271.db2.gz QBVTUBVTPYHJHN-UHFFFAOYSA-N 0 0 404.473 1.830 50 30 HDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2)[C@H]1CCCO1 ZINC000011907159 527661821 /nfs/dbraw/zinc/66/18/21/527661821.db2.gz DSVUHVPGLNEDBD-JOGPMVINSA-N 0 0 424.500 1.238 50 30 HDEARN O=c1[nH]c2ccc(S(=O)(=O)ON3C(=O)c4cccc5cccc(c54)C3=O)cc2[nH]1 ZINC000002858261 557408398 /nfs/dbraw/zinc/40/83/98/557408398.db2.gz IPLIMSQUCMZBBE-UHFFFAOYSA-N 0 0 409.379 1.926 50 30 HDEARN COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000004527929 557563920 /nfs/dbraw/zinc/56/39/20/557563920.db2.gz CDWNIZAKPKFQGO-YDZHTSKRSA-N 0 0 418.457 1.937 50 30 HDEARN Cc1ccc(Cn2c(N=NCc3cccc(O)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005054458 557631556 /nfs/dbraw/zinc/63/15/56/557631556.db2.gz VMCSNAHYDJQAKM-FSJBWODESA-N 0 0 418.457 1.942 50 30 HDEARN CCC(C)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1 ZINC000005295446 557643949 /nfs/dbraw/zinc/64/39/49/557643949.db2.gz ZPBZJZRRWSDAPZ-UMYHVIPVSA-N 0 0 400.439 1.061 50 30 HDEARN COC(=O)c1cc(NC(=O)[C@@H]2CC(=O)NC3=C2C(=O)CCC3)cc(C(=O)OC)c1 ZINC000004487067 558604002 /nfs/dbraw/zinc/60/40/02/558604002.db2.gz 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O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102719185 560823427 /nfs/dbraw/zinc/82/34/27/560823427.db2.gz OCVDXPMLTXNSPI-UYTDBDHRSA-N 0 0 402.359 1.618 50 30 HDEARN N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000012030864 560887179 /nfs/dbraw/zinc/88/71/79/560887179.db2.gz UMQLNELTRYEIRI-QGZVFWFLSA-N 0 0 404.469 1.771 50 30 HDEARN CN(C(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)S(=O)(=O)c1cccc(C#N)c1 ZINC000051763694 568482398 /nfs/dbraw/zinc/48/23/98/568482398.db2.gz VVYYPCBNJUDWOO-HOTGVXAUSA-N 0 0 403.460 1.271 50 30 HDEARN Cc1cc(C(=O)N2CCCCC2)c2c(n1)n(C)c(=O)n(Cc1ccccc1C#N)c2=O ZINC000020345193 568599426 /nfs/dbraw/zinc/59/94/26/568599426.db2.gz KMKLLEPNLXNZHL-UHFFFAOYSA-N 0 0 417.469 1.950 50 30 HDEARN CN(C)C(=O)c1cccc(NC(=O)CN(c2cccc(C#N)c2)S(C)(=O)=O)c1 ZINC000021660058 568734935 /nfs/dbraw/zinc/73/49/35/568734935.db2.gz YLKKMNRRUHWEPF-UHFFFAOYSA-N 0 0 400.460 1.665 50 30 HDEARN N#CCCN(C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000002659263 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C=CCN1C(=O)c2ccc(C(=O)O[C@H](C)C(=O)Nc3ccc(C(N)=O)cc3)cc2C1=O ZINC000014253091 569002429 /nfs/dbraw/zinc/00/24/29/569002429.db2.gz YJIMYVNEGIYEIL-GFCCVEGCSA-N 0 0 421.409 1.752 50 30 HDEARN COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc(C#N)cn3)CC2)cc1 ZINC000090607664 569042164 /nfs/dbraw/zinc/04/21/64/569042164.db2.gz GGBRYTXSAWULDA-UHFFFAOYSA-N 0 0 401.444 1.972 50 30 HDEARN C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O ZINC000006589491 569068116 /nfs/dbraw/zinc/06/81/16/569068116.db2.gz RSXMWLHSVFPMAG-UHFFFAOYSA-N 0 0 419.459 1.021 50 30 HDEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)NCCCOCC)CC2)c1=O ZINC000064579447 569068443 /nfs/dbraw/zinc/06/84/43/569068443.db2.gz MISBYEPZULPZMW-UHFFFAOYSA-N 0 0 414.510 1.672 50 30 HDEARN COc1ccc(CN2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000006658802 569083526 /nfs/dbraw/zinc/08/35/26/569083526.db2.gz KSSVIMBTFJSSEH-NIKAPWSESA-N 0 0 409.489 1.214 50 30 HDEARN CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)CC1 ZINC000006663183 569085831 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HDEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(C[C@H](O)COc2ccc(CC#N)cc2)C1=O ZINC000012980133 558493123 /nfs/dbraw/zinc/49/31/23/558493123.db2.gz HEFGIYWEVDUIGE-KSFYIVLOSA-N 0 0 423.425 1.688 50 30 HDEARN CSc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000004478022 558598741 /nfs/dbraw/zinc/59/87/41/558598741.db2.gz RQMIKKMUSBFJTQ-XSFVSMFZSA-N 0 0 415.523 1.713 50 30 HDEARN COc1cc([C@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1O ZINC000004487888 558601175 /nfs/dbraw/zinc/60/11/75/558601175.db2.gz KRZCZXMTWADUDL-CQSZACIVSA-N 0 0 413.430 1.987 50 30 HDEARN CCN(C(=O)[C@@H](C)OC(=O)c1ccc(NC(=O)CC#N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000014246400 558647424 /nfs/dbraw/zinc/64/74/24/558647424.db2.gz IBXQYSWLHRVMBD-CZUORRHYSA-N 0 0 421.475 1.120 50 30 HDEARN COC(=O)C(C(=O)CSc1nnnn1C[C@H]1CCCO1)=C1Nc2ccccc2N1 ZINC000014676523 558663306 /nfs/dbraw/zinc/66/33/06/558663306.db2.gz JTZNRKYUEQISSI-LLVKDONJSA-N 0 0 416.463 1.436 50 30 HDEARN N#Cc1ccc(Cl)cc1NC(=O)CN1C=NC2=NS(=O)(=O)c3ccccc3N21 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C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2c1c(=O)n(C)c(=O)n2C ZINC000004908488 559201010 /nfs/dbraw/zinc/20/10/10/559201010.db2.gz OTBIBYXBKRJZPS-UHFFFAOYSA-N 0 0 413.503 1.913 50 30 HDEARN Cc1ccc(Cn2c(N=NCc3ccncc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005026810 559230513 /nfs/dbraw/zinc/23/05/13/559230513.db2.gz GLCAXWJIIVJWAB-FSJBWODESA-N 0 0 403.446 1.631 50 30 HDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)c(OC)c2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005266380 560552727 /nfs/dbraw/zinc/55/27/27/560552727.db2.gz HFLKWFOKJKCMQY-PCXBOJNVSA-N 0 0 410.517 1.529 50 30 HDEARN C=CCn1c(SCC(=O)OCC)nc2cc(C(=O)N3CCOCC3)ccc2c1=O ZINC000005598210 560628553 /nfs/dbraw/zinc/62/85/53/560628553.db2.gz YJVKPVVJFAFDBN-UHFFFAOYSA-N 0 0 417.487 1.710 50 30 HDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102548580 560814775 /nfs/dbraw/zinc/81/47/75/560814775.db2.gz AWMHTYCXLRUADA-UYTDBDHRSA-N 0 0 402.359 1.618 50 30 HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccco2)c(C)n1 ZINC000102751847 560825616 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/nfs/dbraw/zinc/48/39/03/526483903.db2.gz RVXGKJCNZMJRHB-GHNGSUTGSA-N 0 0 411.462 1.175 50 30 HDEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2)[C@@H]1CCCO1 ZINC000101343215 527660743 /nfs/dbraw/zinc/66/07/43/527660743.db2.gz AGQLBYKLDDMWLY-FRPFYXIHSA-N 0 0 424.500 1.191 50 30 HDEARN Clc1cccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1 ZINC000004199283 557528157 /nfs/dbraw/zinc/52/81/57/557528157.db2.gz TWNODFWSESWAJD-DEDYPNTBSA-N 0 0 403.874 1.644 50 30 HDEARN C=CCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004285158 557535966 /nfs/dbraw/zinc/53/59/66/557535966.db2.gz HOMIKQAHKYZDDI-GIJQJNRQSA-N 0 0 403.240 1.818 50 30 HDEARN C=C(C)Cn1c(N=NCc2ccc(O)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004812856 557601120 /nfs/dbraw/zinc/60/11/20/557601120.db2.gz WMIXOQQBMYMTOZ-UFFVCSGVSA-N 0 0 412.450 1.560 50 30 biogenic HDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1 ZINC000020149974 558340634 /nfs/dbraw/zinc/34/06/34/558340634.db2.gz JOONYMHXWGXVMU-UHFFFAOYSA-N 0 0 411.896 1.429 50 30 HDEARN COc1nc(N=NCc2cc(Br)ccc2O)nc(N2CCOCC2)n1 ZINC000004491374 558609536 /nfs/dbraw/zinc/60/95/36/558609536.db2.gz UFUOJADAACVKGX-RQZCQDPDSA-N 0 0 409.244 1.631 50 30 HDEARN CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NNC(=N)N)cc2)cc1 ZINC000013981739 558610546 /nfs/dbraw/zinc/61/05/46/558610546.db2.gz HCAQGQIHBFVVIX-LYXAAFRTSA-N 0 0 408.470 1.745 50 30 in-vitro HDEARN Cc1ncc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)c(C)n1 ZINC000013690760 558855729 /nfs/dbraw/zinc/85/57/29/558855729.db2.gz GOPVWALXKBCTAK-IBGZPJMESA-N 0 0 423.473 1.399 50 30 HDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)[C@@H]1CCCO1 ZINC000005204429 560538548 /nfs/dbraw/zinc/53/85/48/560538548.db2.gz HZMYNJNOVVCOKQ-LEGQFMPHSA-N 0 0 410.473 1.196 50 30 HDEARN Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)c2ccccc2)cc1 ZINC000005209168 560538819 /nfs/dbraw/zinc/53/88/19/560538819.db2.gz AGXBFYMSCWRTTB-FZJZADEZSA-N 0 0 418.457 1.911 50 30 HDEARN COc1cccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005240652 560549266 /nfs/dbraw/zinc/54/92/66/560549266.db2.gz PWFODRFQFCSELM-OKBFYLISSA-N 0 0 410.517 1.471 50 30 HDEARN COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000005246541 560550645 /nfs/dbraw/zinc/55/06/45/560550645.db2.gz WWLJGVNUJPDJBF-ZWDLLYHKSA-N 0 0 412.533 1.957 50 30 HDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC ZINC000005270627 560560866 /nfs/dbraw/zinc/56/08/66/560560866.db2.gz QSBDSJZPUKEHMQ-BVTOWSSGSA-N 0 0 404.897 1.596 50 30 HDEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1 ZINC000101312283 560791530 /nfs/dbraw/zinc/79/15/30/560791530.db2.gz KOPHUUDIYQRMQH-DDGKQPTKSA-N 0 0 419.322 1.697 50 30 HDEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)c1 ZINC000102548938 560814725 /nfs/dbraw/zinc/81/47/25/560814725.db2.gz RXFBEAVFCIRKOP-SELCWUDQSA-N 0 0 417.414 1.727 50 30 HDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102891309 560833059 /nfs/dbraw/zinc/83/30/59/560833059.db2.gz VZRPVMWHCJBGIM-UYTDBDHRSA-N 0 0 402.359 1.618 50 30 HDEARN CC(C)CN(CC(=O)N[C@@](C)(C#N)C1CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000048304136 568436206 /nfs/dbraw/zinc/43/62/06/568436206.db2.gz PVNBTHNIXSHOOG-FQEVSTJZSA-N 0 0 404.515 1.046 50 30 HDEARN CC1(C)NC(=O)N(CC(=O)Nc2nnc(SCc3ccc(C#N)cc3)s2)C1=O ZINC000049595328 568452452 /nfs/dbraw/zinc/45/24/52/568452452.db2.gz OFZDYJVARHZEAY-UHFFFAOYSA-N 0 0 416.488 1.971 50 30 HDEARN N#CCC1(CNC(=O)CCNS(=O)(=O)c2cccc(Br)c2)CC1 ZINC000225488863 568642351 /nfs/dbraw/zinc/64/23/51/568642351.db2.gz HWWNZYHNGJDKKD-UHFFFAOYSA-N 0 0 400.298 1.928 50 30 HDEARN Cc1nn(CCC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000021029879 568659291 /nfs/dbraw/zinc/65/92/91/568659291.db2.gz KKSZKUIVGQFHES-UHFFFAOYSA-N 0 0 417.491 1.421 50 30 HDEARN N#CC1(NC(=O)CN2CCN([C@@H]3CCCN(c4ccccc4)C3=O)CC2)CCCC1 ZINC000095999738 568680869 /nfs/dbraw/zinc/68/08/69/568680869.db2.gz XUQFQUWWVQCDFN-HXUWFJFHSA-N 0 0 409.534 1.752 50 30 HDEARN O=C(Cn1ncc2ccccc21)NCC#CCNC(=O)Cn1ncc2ccccc21 ZINC000096011763 568684231 /nfs/dbraw/zinc/68/42/31/568684231.db2.gz ZCSFFBNLXOWZEU-UHFFFAOYSA-N 0 0 400.442 1.322 50 30 HDEARN CN1CCN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)CC1 ZINC000012421180 568720085 /nfs/dbraw/zinc/72/00/85/568720085.db2.gz HPXAFLAUYXRSRN-UHFFFAOYSA-N 0 0 401.492 1.750 50 30 HDEARN C=CCOC(=O)C1=C(N)OC(C)=C(C(=O)OCCOC)[C@@]12c1ccccc1NC2=O ZINC000002490479 568775747 /nfs/dbraw/zinc/77/57/47/568775747.db2.gz KNYSSXZXAHBOCL-NRFANRHFSA-N 0 0 414.414 1.270 50 30 HDEARN Cc1ccc(S(=O)(=O)c2nc(/C=N/NC(N)=S)oc2N2CCCCC2)cc1 ZINC000002890503 568814962 /nfs/dbraw/zinc/81/49/62/568814962.db2.gz HVKIKNYWDMWLOV-YBFXNURJSA-N 0 0 407.521 1.973 50 30 HDEARN Cc1cc(C)n2cc(CN3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nc2n1 ZINC000025571953 568822266 /nfs/dbraw/zinc/82/22/66/568822266.db2.gz RJAPYHBULZMQMD-UHFFFAOYSA-N 0 0 410.503 1.724 50 30 HDEARN N#Cc1cccc(NC(=O)CN2CCN(Cc3cc(=O)n4ccccc4n3)CC2)c1 ZINC000029450288 568825392 /nfs/dbraw/zinc/82/53/92/568825392.db2.gz HXUJAODSXCDDGL-UHFFFAOYSA-N 0 0 402.458 1.322 50 30 HDEARN NC(=O)C1CCN(C(=O)C2=CCC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)CC1 ZINC000334158228 568862970 /nfs/dbraw/zinc/86/29/70/568862970.db2.gz ZRDLWWHXTDFXDK-OAHLLOKOSA-N 0 0 408.480 1.467 50 30 HDEARN COc1ccccc1CN(C)C(=O)CN1C(=O)N[C@](C)(c2cccc(C#N)c2)C1=O ZINC000058195034 568898485 /nfs/dbraw/zinc/89/84/85/568898485.db2.gz LLGGOCXUGRWQNQ-JOCHJYFZSA-N 0 0 406.442 1.992 50 30 HDEARN N#Cc1c(F)cccc1NCCNC(=O)CNS(=O)(=O)c1ccc2c(c1)COC2 ZINC000058297332 568909237 /nfs/dbraw/zinc/90/92/37/568909237.db2.gz BJBVQVHQYWXGFJ-UHFFFAOYSA-N 0 0 418.450 1.234 50 30 HDEARN C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2cccc(Br)c2)C1=O ZINC000003593210 568918294 /nfs/dbraw/zinc/91/82/94/568918294.db2.gz NAXPKUMZTZQXGP-MRXNPFEDSA-N 0 0 409.240 1.228 50 30 HDEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nc4nc(C)cc(C)n4n3)CC2)o1 ZINC000031528929 568927447 /nfs/dbraw/zinc/92/74/47/568927447.db2.gz YVHMRTNAJWKKHS-UHFFFAOYSA-N 0 0 412.479 1.350 50 30 HDEARN N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1 ZINC000012751715 568940891 /nfs/dbraw/zinc/94/08/91/568940891.db2.gz VQLLJJXAFQBJQK-MRXNPFEDSA-N 0 0 419.484 1.276 50 30 HDEARN O=C(c1c(C(F)(F)F)nn(CCO)c1C(F)F)N1CCN(CC(F)F)CC1 ZINC000084544122 568950922 /nfs/dbraw/zinc/95/09/22/568950922.db2.gz RXNBNUVSMSSMHM-UHFFFAOYSA-N 0 0 406.302 1.855 50 30 HDEARN O=C(C=Cc1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000004248567 568953726 /nfs/dbraw/zinc/95/37/26/568953726.db2.gz CWCKUXRPDMCXIF-WUUFJKRQSA-N 0 0 409.442 1.985 50 30 HDEARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1C ZINC000008036642 568969849 /nfs/dbraw/zinc/96/98/49/568969849.db2.gz DJURZWMMGMRFMS-IBGZPJMESA-N 0 0 409.508 1.570 50 30 HDEARN C=CCn1c(CNC(=O)c2ccccc2Br)nnc1SCC(N)=O ZINC000008783762 568983458 /nfs/dbraw/zinc/98/34/58/568983458.db2.gz MOBSWLMLWOIEOO-UHFFFAOYSA-N 0 0 410.297 1.734 50 30 HDEARN Cc1nn(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c(=O)c2ccccc12 ZINC000012909659 569021454 /nfs/dbraw/zinc/02/14/54/569021454.db2.gz YNGYMWRMFKUXLO-UHFFFAOYSA-N 0 0 423.498 1.541 50 30 HDEARN CCn1nnc2cc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)ccc21 ZINC000016000081 569025438 /nfs/dbraw/zinc/02/54/38/569025438.db2.gz JFLSNHCSTXGFJW-UHFFFAOYSA-N 0 0 424.486 1.470 50 30 HDEARN NC(=O)c1ccccc1OCC#CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000090610533 569042736 /nfs/dbraw/zinc/04/27/36/569042736.db2.gz YBQCEZMJLUDWIQ-HNNXBMFYSA-N 0 0 409.417 1.476 50 30 HDEARN C=CCn1c(=O)c2c(nc1SCC(=O)NCCOCCO)sc1c2CCCC1 ZINC000001792981 569053202 /nfs/dbraw/zinc/05/32/02/569053202.db2.gz MTOODMOHEILZRJ-UHFFFAOYSA-N 0 0 423.560 1.740 50 30 HDEARN COc1cc(O)c(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1Cl ZINC000006453570 569053513 /nfs/dbraw/zinc/05/35/13/569053513.db2.gz MTNHLBUSQJDTPL-VXLYETTFSA-N 0 0 409.851 1.832 50 30 HDEARN C=CCn1c(C)cn2c1nc1c2c(=O)n(CC(=O)OCc2ccccc2)c(=O)n1C ZINC000004251036 569071191 /nfs/dbraw/zinc/07/11/91/569071191.db2.gz POOPORGZRRCKEZ-UHFFFAOYSA-N 0 0 407.430 1.387 50 30 HDEARN COc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C3\c4ccccc4NC3=O)S2)cc1 ZINC000013388812 569255325 /nfs/dbraw/zinc/25/53/25/569255325.db2.gz WXESVJVRPVVJNP-PFONDFGASA-N 0 0 415.452 1.966 50 30 HDEARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccco3)sc2=C(C#N)[C@H]1c1ccco1 ZINC000002187476 569293653 /nfs/dbraw/zinc/29/36/53/569293653.db2.gz NDWRTKZCESUJBG-MZLJFPOFSA-N 0 0 409.423 1.087 50 30 HDEARN C=CCN1C(=O)C(=O)N(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCCO3)C1=O ZINC000007779256 569309139 /nfs/dbraw/zinc/30/91/39/569309139.db2.gz LBQMFUOZARDUKM-HNNXBMFYSA-N 0 0 413.430 1.488 50 30 HDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2cccs2)cc1 ZINC000002364754 569387653 /nfs/dbraw/zinc/38/76/53/569387653.db2.gz SLSWTOBWTIMVKK-VMPITWQZSA-N 0 0 409.518 1.237 50 30 HDEARN CN1CC[C@@H](ON=C(N)c2ccc(N3CCN(c4ccc(F)cc4)CC3)nc2)C1=O ZINC000079013808 569423684 /nfs/dbraw/zinc/42/36/84/569423684.db2.gz VXRLNUUHNPWRIM-GOSISDBHSA-N 0 0 412.469 1.415 50 30 HDEARN C=CCN1C(=O)c2ccc(C(=O)N(CCC(N)=O)c3ccccc3OC)cc2C1=O ZINC000069388316 571225854 /nfs/dbraw/zinc/22/58/54/571225854.db2.gz KBTYDDNYGGPZEI-UHFFFAOYSA-N 0 0 407.426 1.999 50 30 HDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2)[C@@H]1CCCO1 ZINC000009447539 571259535 /nfs/dbraw/zinc/25/95/35/571259535.db2.gz DSVUHVPGLNEDBD-ZPDCLGIMSA-N 0 0 424.500 1.238 50 30 HDEARN COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000009492319 571262928 /nfs/dbraw/zinc/26/29/28/571262928.db2.gz BETODDNEJDMIAL-UHFFFAOYSA-N 0 0 421.500 1.262 50 30 HDEARN N#CCCn1c2ccccc2nc1SCC(=O)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000009635231 571275074 /nfs/dbraw/zinc/27/50/74/571275074.db2.gz FMJRZPXNCCPPNB-GFCCVEGCSA-N 0 0 421.504 1.055 50 30 HDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000009884852 571289482 /nfs/dbraw/zinc/28/94/82/571289482.db2.gz AMTXAAHXFOKNII-UHFFFAOYSA-N 0 0 413.441 1.925 50 30 HDEARN C=CCN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCC3)cc2OCC#N)C1=O ZINC000012391519 518835809 /nfs/dbraw/zinc/83/58/09/518835809.db2.gz BOJYXOOQCBUULH-UHFFFAOYSA-N 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ZINC000077355279 568923971 /nfs/dbraw/zinc/92/39/71/568923971.db2.gz WNOQJISRGGKWFC-CIEVZJJWSA-N 0 0 423.513 1.307 50 30 HDEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CC[C@@H](S(N)(=O)=O)C2)c1C#N ZINC000084051686 568933741 /nfs/dbraw/zinc/93/37/41/568933741.db2.gz JRYNJHGIFKVCHS-QGZVFWFLSA-N 0 0 415.519 1.326 50 30 HDEARN CCN(C(=O)[C@H](C)OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000012753937 568942146 /nfs/dbraw/zinc/94/21/46/568942146.db2.gz NGSUXYYJDHUJDT-LZWOXQAQSA-N 0 0 408.476 1.293 50 30 HDEARN CCOC(=O)Cc1csc(NC(=O)c2cccc(S(=O)(=O)NCCC#N)c2)n1 ZINC000012758665 568943706 /nfs/dbraw/zinc/94/37/06/568943706.db2.gz STKBLUNMUOEPAD-UHFFFAOYSA-N 0 0 422.488 1.693 50 30 HDEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(Br)cc2)c1 ZINC000025963864 568967445 /nfs/dbraw/zinc/96/74/45/568967445.db2.gz XSDFOXVLSFYJEK-UHFFFAOYSA-N 0 0 418.247 1.928 50 30 HDEARN C#CCNS(=O)(=O)c1ccc(C(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)cc1 ZINC000012808276 568980581 /nfs/dbraw/zinc/98/05/81/568980581.db2.gz 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COC(=O)c1c(NC(=O)Cn2cc([N+](=O)[O-])cc(C#N)c2=O)sc2c1CCCC2 ZINC000012935871 569026652 /nfs/dbraw/zinc/02/66/52/569026652.db2.gz HFNOSYBCEKILKI-UHFFFAOYSA-N 0 0 416.415 1.994 50 30 HDEARN CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102346719 569039362 /nfs/dbraw/zinc/03/93/62/569039362.db2.gz FQFIYXMZKBXVSF-PHIMTYICSA-N 0 0 419.459 1.597 50 30 HDEARN N#Cc1nc(/C=C2/SC(=S)N(C[C@H]3CCCO3)C2=O)oc1N1CCOCC1 ZINC000026841723 569057126 /nfs/dbraw/zinc/05/71/26/569057126.db2.gz IQHXSPOPTGJIMU-KAQJVSAMSA-N 0 0 406.489 1.763 50 30 HDEARN C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1 ZINC000253530212 569058305 /nfs/dbraw/zinc/05/83/05/569058305.db2.gz ODJLBQGVINUMMR-PWMNKVPJSA-N 0 0 404.503 1.898 50 30 biogenic HDEARN COc1ccc(C(=O)NN2CC(=O)C(c3nc4ccccc4n3C)=C2N)cc1OC ZINC000006566915 569066263 /nfs/dbraw/zinc/06/62/63/569066263.db2.gz OQCUFYBTOAIEJT-UHFFFAOYSA-N 0 0 407.430 1.448 50 30 HDEARN COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccc(C#N)cc2)cn1C ZINC000064818958 569101692 /nfs/dbraw/zinc/10/16/92/569101692.db2.gz GEVUGAHXEVIFGC-INIZCTEOSA-N 0 0 416.459 1.475 50 30 HDEARN C=CCOC[C@H](O)CN1CCO[C@@H](CN(CCOC)C(=O)c2ccc(C)cc2)C1 ZINC000169680635 569127190 /nfs/dbraw/zinc/12/71/90/569127190.db2.gz BWKXYBGTOJLOAI-NHCUHLMSSA-N 0 0 406.523 1.348 50 30 HDEARN C=CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(C(=O)c3ccco3)C[C@@H]12 ZINC000169681659 569127662 /nfs/dbraw/zinc/12/76/62/569127662.db2.gz WRDHXXQTBVFOMS-AEFFLSMTSA-N 0 0 410.430 1.993 50 30 HDEARN N#Cc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCCCC2)c1=O ZINC000065213909 569197519 /nfs/dbraw/zinc/19/75/19/569197519.db2.gz GZVIOKJMCUWHMW-UHFFFAOYSA-N 0 0 414.487 1.923 50 30 HDEARN C#CC(CC)(CC)NC(=O)c1cccc(S(=O)(=O)N2CCN(C(C)=O)CC2)c1 ZINC000010027956 569252930 /nfs/dbraw/zinc/25/29/30/569252930.db2.gz MCYMAYREEULHSC-UHFFFAOYSA-N 0 0 405.520 1.461 50 30 HDEARN COC(=O)C1=C(C)NC(=Cc2ccc(CNC(=O)C(=O)Nc3ccc(C)cc3)o2)C1=O ZINC000013282224 569254851 /nfs/dbraw/zinc/25/48/51/569254851.db2.gz VSQKHZOPAVYLSG-YVLHZVERSA-N 0 0 423.425 1.803 50 30 HDEARN CCOc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000252595830 569296407 /nfs/dbraw/zinc/29/64/07/569296407.db2.gz CDWZPXZBNWWKOQ-UHFFFAOYSA-N 0 0 413.482 1.390 50 30 HDEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1cccc(OC)c1 ZINC000252605148 569297378 /nfs/dbraw/zinc/29/73/78/569297378.db2.gz GGOQCKFQNXGTMI-WEMPKCCASA-N 0 0 409.442 1.433 50 30 HDEARN N#Cc1cccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cc(F)ccc2F)c1 ZINC000007652660 569299007 /nfs/dbraw/zinc/29/90/07/569299007.db2.gz PAFIFOGWKURLME-UHFFFAOYSA-N 0 0 409.370 1.297 50 30 HDEARN C[C@H](O)CN1CCN(S(=O)(=O)c2cc(Br)c(C#N)cc2F)[C@@H](C)C1 ZINC000242346979 569321549 /nfs/dbraw/zinc/32/15/49/569321549.db2.gz ZKUBLRZMJKYZSX-QWRGUYRKSA-N 0 0 420.304 1.535 50 30 HDEARN COC(=O)c1cc(NC(=O)[C@H]2CC(=O)NC3=C2C(=O)CCC3)cc(C(=O)OC)c1 ZINC000002355294 569385351 /nfs/dbraw/zinc/38/53/51/569385351.db2.gz CLLOJAODIBFIQA-ZDUSSCGKSA-N 0 0 400.387 1.342 50 30 HDEARN Cc1nn(CC(=O)NCC(=O)Nc2ccccc2Br)c(=O)c(C#N)c1C ZINC000013005261 569406337 /nfs/dbraw/zinc/40/63/37/569406337.db2.gz UTXQFVSNYVXXPN-UHFFFAOYSA-N 0 0 418.251 1.249 50 30 HDEARN O=C(NCCCn1cccnc1=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000328591737 569415185 /nfs/dbraw/zinc/41/51/85/569415185.db2.gz DBBMARGSQKUMDS-INIZCTEOSA-N 0 0 404.492 1.691 50 30 HDEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nc(N3CCOCC3)ncc2C#N)n1 ZINC000019796948 569429900 /nfs/dbraw/zinc/42/99/00/569429900.db2.gz IMWIPOGCESSILO-UHFFFAOYSA-N 0 0 409.475 1.799 50 30 HDEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2)cc1 ZINC000019879254 569433014 /nfs/dbraw/zinc/43/30/14/569433014.db2.gz YKQPDNDGZWYORT-UHFFFAOYSA-N 0 0 417.473 1.984 50 30 HDEARN CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@H]1CCS(=O)(=O)C1 ZINC000008692042 571102171 /nfs/dbraw/zinc/10/21/71/571102171.db2.gz AHASJIZTACJIMC-HNNXBMFYSA-N 0 0 424.478 1.826 50 30 HDEARN CN(C1=C(NC(=O)c2ccccc2)C(=O)c2ccccc2C1=O)[C@@H]1CCS(=O)(=O)C1 ZINC000008692041 571102320 /nfs/dbraw/zinc/10/23/20/571102320.db2.gz AHASJIZTACJIMC-OAHLLOKOSA-N 0 0 424.478 1.826 50 30 HDEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccc(OC(F)F)cc2)c1 ZINC000040050572 571144266 /nfs/dbraw/zinc/14/42/66/571144266.db2.gz JVELHKLMALOIHY-UHFFFAOYSA-N 0 0 405.357 1.767 50 30 HDEARN Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000040145035 571195060 /nfs/dbraw/zinc/19/50/60/571195060.db2.gz WLVNDNYZABTIAE-UHFFFAOYSA-N 0 0 402.476 1.374 50 30 HDEARN CN(CCC#N)C(=O)COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000009631192 571274685 /nfs/dbraw/zinc/27/46/85/571274685.db2.gz VNCLCOIYEWEHKJ-UHFFFAOYSA-N 0 0 421.365 1.899 50 30 HDEARN Cn1c2nc(N=NCc3ccncc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000009471238 1075092422 /nfs/dbraw/zinc/09/24/22/1075092422.db2.gz CIPNZIKSJDBNKP-FOKLQQMPSA-N 0 0 423.864 1.976 50 30 HDEARN COc1cc(OC)c(C2=CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)c(OC)c1 ZINC000022195666 132474304 /nfs/dbraw/zinc/47/43/04/132474304.db2.gz KKZPJEVEHJAOOL-UHFFFAOYSA-N 0 0 412.446 1.275 50 30 HDEARN C=CCN1C(=O)c2c(C(=O)OC)ncn2C[C@@]1(C)C(=O)NCc1ccccc1OC ZINC000033265996 518848713 /nfs/dbraw/zinc/84/87/13/518848713.db2.gz SEHGFXFBFSCHTQ-NRFANRHFSA-N 0 0 412.446 1.395 50 30 HDEARN C=CCNC(=O)[C@H](C)OC(=O)[C@@H]1C[C@H](O)CN1C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000021620481 518924951 /nfs/dbraw/zinc/92/49/51/518924951.db2.gz AXMHTFZFWXITQJ-VJEJGVHRSA-N 0 0 404.507 1.399 50 30 HDEARN COCc1cc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000008468754 522939255 /nfs/dbraw/zinc/93/92/55/522939255.db2.gz SKYMJVIQJBPWSN-SFHVURJKSA-N 0 0 417.414 1.719 50 30 HDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1 ZINC000102697055 523372789 /nfs/dbraw/zinc/37/27/89/523372789.db2.gz HZJACASCSXONKA-NHFXJNLRSA-N 0 0 423.469 1.844 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1 ZINC000102747714 526482588 /nfs/dbraw/zinc/48/25/88/526482588.db2.gz BMEDSSZKFPFCGQ-HVESIFNPSA-N 0 0 416.503 1.842 50 30 HDEARN N#CCn1c(COC(=O)CCN2C(=O)c3ccccc3C2=O)nc2ccccc2c1=O ZINC000009506759 526487001 /nfs/dbraw/zinc/48/70/01/526487001.db2.gz YLPXOYQDMDSFBP-UHFFFAOYSA-N 0 0 416.393 1.650 50 30 HDEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)[C@@H]1COc2ccccc2O1 ZINC000035728645 527369227 /nfs/dbraw/zinc/36/92/27/527369227.db2.gz JHNUCKFXIRLTMC-KRWDZBQOSA-N 0 0 401.444 1.936 50 30 HDEARN Cc1nn(CC(=N)NOC(=O)c2nn(C)cc2Br)c(C)c1[N+](=O)[O-] ZINC000036612104 527700829 /nfs/dbraw/zinc/70/08/29/527700829.db2.gz IHSGVMCFALMLMZ-UHFFFAOYSA-N 0 0 400.193 1.033 50 30 HDEARN CCCn1c(N)c(N2CCCCC2)c(=O)n(CC(=O)Nc2cccc(C#N)c2)c1=O ZINC000002638532 535592442 /nfs/dbraw/zinc/59/24/42/535592442.db2.gz IOFLWDHXSPUKCU-UHFFFAOYSA-N 0 0 410.478 1.503 50 30 HDEARN CC[C@H](C)N1c2nc(N)c3c(N)nc(N4C[C@H](C)O[C@@H](C)C4)c(C#N)c3c2CC1=O ZINC000012531273 536148439 /nfs/dbraw/zinc/14/84/39/536148439.db2.gz WFIVIQGAUATJEL-SRVKXCTJSA-N 0 0 409.494 1.967 50 30 HDEARN CS(=O)(=O)OC[C@H]1CO[C@@](Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 ZINC000002274717 557333493 /nfs/dbraw/zinc/33/34/93/557333493.db2.gz QIMASXGTWQEFGS-BXUZGUMPSA-N 0 0 408.263 1.830 50 30 HDEARN C/C(Cl)=C/Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005220216 557640463 /nfs/dbraw/zinc/64/04/63/557640463.db2.gz PPTYIGKHTOOGDJ-SYBXNMHVSA-N 0 0 417.813 1.920 50 30 biogenic HDEARN CO/N=C(\c1nonc1N)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000012417236 558402608 /nfs/dbraw/zinc/40/26/08/558402608.db2.gz CXLHHYBURYYJRL-HYARGMPZSA-N 0 0 415.332 1.709 50 30 HDEARN CN(C)c1nc(N=NCc2ccc(Br)cc2)nc(N2CCOCC2)n1 ZINC000004402307 558499489 /nfs/dbraw/zinc/49/94/89/558499489.db2.gz RELNQDJZQDCCCJ-WOJGMQOQSA-N 0 0 406.288 1.983 50 30 HDEARN CCn1cc(C#N)c(=O)n(CC(=O)NC2(c3ccc4c(c3)OCCO4)CCCC2)c1=O ZINC000010855724 558505439 /nfs/dbraw/zinc/50/54/39/558505439.db2.gz ZQCQCYSHEMBGIX-UHFFFAOYSA-N 0 0 424.457 1.258 50 30 HDEARN COc1ccc(-c2csc(C3=C(N)N([C@H]4CCS(=O)(=O)C4)CC3=O)n2)cc1 ZINC000013682375 558567433 /nfs/dbraw/zinc/56/74/33/558567433.db2.gz OENTYGYHDCIPOB-LBPRGKRZSA-N 0 0 405.501 1.518 50 30 HDEARN Cc1c(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)N(C)CCC#N)CC2)c(C)c1C ZINC000014018954 558613945 /nfs/dbraw/zinc/61/39/45/558613945.db2.gz RBJMYIZWPYBHHD-UHFFFAOYSA-N 0 0 420.579 1.907 50 30 HDEARN C=CCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1c(C)cc(C)cc1C ZINC000004554176 558721385 /nfs/dbraw/zinc/72/13/85/558721385.db2.gz RVZBDHGHWFNRJY-GOSISDBHSA-N 0 0 421.563 1.964 50 30 HDEARN C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(F)c(C)c1 ZINC000004554290 558722008 /nfs/dbraw/zinc/72/20/08/558722008.db2.gz KKMABZPWPRUYQD-HNNXBMFYSA-N 0 0 411.499 1.486 50 30 HDEARN COc1ccc(CN2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894456 558761014 /nfs/dbraw/zinc/76/10/14/558761014.db2.gz SBUZTPLJWLNWOQ-OKBFYLISSA-N 0 0 410.517 1.471 50 30 HDEARN CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000015894459 558761255 /nfs/dbraw/zinc/76/12/55/558761255.db2.gz 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COc1ccc(C=C2SC(=O)N(CC(=O)NN3CCN(C)CC3)C2=O)cc1OC ZINC000082055735 559036317 /nfs/dbraw/zinc/03/63/17/559036317.db2.gz DTLWRBYTOFBODM-WJDWOHSUSA-N 0 0 420.491 1.859 50 30 HDEARN Cn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)N=C1NCCS1 ZINC000004736565 559036545 /nfs/dbraw/zinc/03/65/45/559036545.db2.gz GKLOQFQAEGUGCF-UHFFFAOYSA-N 0 0 408.484 1.447 50 30 HDEARN COc1ccc(-c2ccn(CC[C@](C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1 ZINC000072315409 559163294 /nfs/dbraw/zinc/16/32/94/559163294.db2.gz DNVUWHWBCMGQLU-GOSISDBHSA-N 0 0 412.439 1.362 50 30 in-vitro HDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@@]12c1ccccc1N(CC=C)C2=O ZINC000004898540 559199078 /nfs/dbraw/zinc/19/90/78/559199078.db2.gz JYKBDGBQBQCDMU-JOCHJYFZSA-N 0 0 410.426 1.834 50 30 HDEARN COC(=O)C1=C(N)n2c(=O)/c(=C\c3ccccc3)sc2=C(C#N)[C@H]1c1ccccc1 ZINC000005035031 559232881 /nfs/dbraw/zinc/23/28/81/559232881.db2.gz YSKCBOLOLWEQPF-XCMFGDQWSA-N 0 0 415.474 1.511 50 30 HDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)c[nH]3)CC2)cc1 ZINC000024185908 559276447 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HDEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(CCN2C(=O)CNC2=O)CC1 ZINC000095454668 568616467 /nfs/dbraw/zinc/61/64/67/568616467.db2.gz QNHRLYMCCHXHPD-HNNXBMFYSA-N 0 0 406.284 1.183 50 30 HDEARN N#Cc1ccnc(N2CCN(CN3c4cc5c(cc4C(=O)C3=O)OCCO5)CC2)c1 ZINC000025528761 568774615 /nfs/dbraw/zinc/77/46/15/568774615.db2.gz FNYBDBXHVGTAOH-UHFFFAOYSA-N 0 0 405.414 1.033 50 30 HDEARN C#CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(C)OC(N)=C2C(=O)OCC ZINC000002497129 568776346 /nfs/dbraw/zinc/77/63/46/568776346.db2.gz QBIXTHUKSSZDJA-QFIPXVFZSA-N 0 0 410.426 1.505 50 30 HDEARN O=C(Nc1ccccc1F)N1CCN(S(=O)(=O)c2ccc3c(c2)CC(=O)N3)CC1 ZINC000082055878 568819134 /nfs/dbraw/zinc/81/91/34/568819134.db2.gz ZUHQWXGTACLCQP-UHFFFAOYSA-N 0 0 418.450 1.872 50 30 HDEARN CCCCN1C(=O)C(=O)C2=C(c3ccccc3)O[C@@]3(O)c4ccccc4C(O)(O)[C@@]213 ZINC000003624647 568864653 /nfs/dbraw/zinc/86/46/53/568864653.db2.gz KELKDMZGUBJROI-GGAORHGYSA-N 0 0 407.422 1.374 50 30 HDEARN C=CCn1c(N)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000058061047 568881920 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YSKCBOLOLWEQPF-WQJNHMDYSA-N 0 0 415.474 1.511 50 30 HDEARN Cc1csc([C@](O)(CC(=O)OCC(=O)N(CCC#N)CCC#N)C(F)(F)F)n1 ZINC000062580300 559273273 /nfs/dbraw/zinc/27/32/73/559273273.db2.gz QQXDJFFVCQLIJU-OAHLLOKOSA-N 0 0 418.397 1.791 50 30 HDEARN CN(C)c1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005304338 560562926 /nfs/dbraw/zinc/56/29/26/560562926.db2.gz MNDLUCWEZFUGBC-BKBLDBCESA-N 0 0 409.533 1.533 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1)c1ccc(F)cc1 ZINC000005593707 560628453 /nfs/dbraw/zinc/62/84/53/560628453.db2.gz ODZIGACSOZZZTR-WOOAAIBNSA-N 0 0 411.433 1.975 50 30 HDEARN COC(=O)[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H](CC(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000005631625 560634942 /nfs/dbraw/zinc/63/49/42/560634942.db2.gz FFNCCEPTDSCWGF-JEEBJRHZSA-N 0 0 409.442 1.433 50 30 biogenic HDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc([N+](=O)[O-])s1 ZINC000100875600 560761645 /nfs/dbraw/zinc/76/16/45/560761645.db2.gz JWSCOQKDYIBBSA-ICFOKQHNSA-N 0 0 422.469 1.694 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1 ZINC000102752807 560825760 /nfs/dbraw/zinc/82/57/60/560825760.db2.gz HOEKDGIMSQHFRO-WOOAAIBNSA-N 0 0 410.474 1.780 50 30 HDEARN N#Cc1cccc(NC(=O)c2cc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)ccc2F)c1 ZINC000012031517 560887234 /nfs/dbraw/zinc/88/72/34/560887234.db2.gz JSDIITHXLKBVID-HNNXBMFYSA-N 0 0 422.459 1.910 50 30 HDEARN CN(CC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1)c1ccc(C#N)cn1 ZINC000048274152 568434244 /nfs/dbraw/zinc/43/42/44/568434244.db2.gz DOAHRYPICYONEN-UHFFFAOYSA-N 0 0 423.502 1.845 50 30 HDEARN N#Cc1c(F)cccc1NCCNC(=O)c1nc(N2CCOCC2)ncc1Cl ZINC000048289480 568434915 /nfs/dbraw/zinc/43/49/15/568434915.db2.gz DPQWUMKKUYCYKF-UHFFFAOYSA-N 0 0 404.833 1.819 50 30 HDEARN N#C[C@@H](c1ccc(Br)cc1)N1CCN(C(=O)[C@H]2CCNC(=O)C2)CC1 ZINC000095453425 568615900 /nfs/dbraw/zinc/61/59/00/568615900.db2.gz PBNZVJZVGOICED-HOCLYGCPSA-N 0 0 405.296 1.684 50 30 HDEARN N#C[C@H](C(=O)NCc1ccncc1)c1nnc(N2CCOCC2)n1-c1ccccc1 ZINC000095455119 568616635 /nfs/dbraw/zinc/61/66/35/568616635.db2.gz SBIPFQHFAVTHEB-SFHVURJKSA-N 0 0 403.446 1.422 50 30 HDEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC ZINC000095483917 568635079 /nfs/dbraw/zinc/63/50/79/568635079.db2.gz QSBDSJZPUKEHMQ-PQONFGHASA-N 0 0 404.897 1.596 50 30 HDEARN COC(=O)c1cc(S(=O)(=O)NC2(C#N)CC2)ccc1I ZINC000095995787 568678784 /nfs/dbraw/zinc/67/87/84/568678784.db2.gz UCWWJYHURKAQJJ-UHFFFAOYSA-N 0 0 406.201 1.412 50 30 HDEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(c3ccc(Cl)cc3)CN2)cc1 ZINC000002475549 568773954 /nfs/dbraw/zinc/77/39/54/568773954.db2.gz NGNJXDKVJGVVGK-UHFFFAOYSA-N 0 0 407.883 1.958 50 30 HDEARN COC(=O)c1ccn(CSc2nncn2/N=C/c2ccc(OC)c(OC)c2)n1 ZINC000002733109 568805110 /nfs/dbraw/zinc/80/51/10/568805110.db2.gz SDGAXOCCMDFYLE-DJKKODMXSA-N 0 0 402.436 1.910 50 30 HDEARN CC(=O)OCC(=O)[C@@]1(O)C[C@@H]2O[C@@]23[C@@H]2CCC4=CC(=O)CC[C@]4(C)[C@@H]2[C@@H](O)C[C@]31C ZINC000257358658 568818195 /nfs/dbraw/zinc/81/81/95/568818195.db2.gz VSALOKQOIAOTCW-AUMCVZGYSA-N 0 0 418.486 1.484 50 30 HDEARN CN(C)c1ccc(NC(=O)c2ccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000334157965 568862731 /nfs/dbraw/zinc/86/27/31/568862731.db2.gz CJFHFOUHUCIMTC-SFHVURJKSA-O 0 0 423.536 1.279 50 30 HDEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000012618576 568872300 /nfs/dbraw/zinc/87/23/00/568872300.db2.gz LIWIXPOAWODAPT-ZIAGYGMSSA-N 0 0 403.822 1.869 50 30 HDEARN N#Cc1ccc(COC(=O)c2ccc3c(c2)nc(CN2CCOCC2)[nH]c3=O)cc1 ZINC000025777866 568914541 /nfs/dbraw/zinc/91/45/41/568914541.db2.gz PNFTWGKPPWZICS-UHFFFAOYSA-N 0 0 404.426 1.984 50 30 HDEARN C=CCn1c(-c2ccccc2Cl)cn2cc(C(=O)N(C)[C@@H](C)C(N)=O)nc2c1=O ZINC000072422389 568920586 /nfs/dbraw/zinc/92/05/86/568920586.db2.gz ZNEKKZWOJNNVAK-LBPRGKRZSA-N 0 0 413.865 1.948 50 30 HDEARN C=CCOC(=O)[C@@H]1C[C@H](C(=O)OCC=C)[C@H](C(=O)OCC=C)[C@@H]1C(=O)OCC=C ZINC000004578877 568921324 /nfs/dbraw/zinc/92/13/24/568921324.db2.gz QVZPWALKADPJDG-WNKDZCFJSA-N 0 0 406.431 1.772 50 30 HDEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nncn3-c3ccccc3)CC2)o1 ZINC000031529152 568927429 /nfs/dbraw/zinc/92/74/29/568927429.db2.gz RRSFHJXWAHUNEX-UHFFFAOYSA-N 0 0 409.475 1.876 50 30 HDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(N(C)C)cc1 ZINC000004193789 568950998 /nfs/dbraw/zinc/95/09/98/568950998.db2.gz AKPYJSDHLCSJHM-QGZVFWFLSA-N 0 0 410.474 1.711 50 30 HDEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000004249500 568954507 /nfs/dbraw/zinc/95/45/07/568954507.db2.gz HUUBFDRBTNWABB-CYBMUJFWSA-N 0 0 411.462 1.888 50 30 HDEARN C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C ZINC000012427895 568994913 /nfs/dbraw/zinc/99/49/13/568994913.db2.gz QBXIODYEYAHQNX-UHFFFAOYSA-N 0 0 421.429 1.629 50 30 HDEARN C=CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)OC1)[C@H]2c1ccc(Br)cc1 ZINC000013026632 568998159 /nfs/dbraw/zinc/99/81/59/568998159.db2.gz ZZZFNJCZRKGCBN-GFCCVEGCSA-N 0 0 416.231 1.853 50 30 HDEARN C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(OC)c1OCC(=O)OC ZINC000000655862 569005923 /nfs/dbraw/zinc/00/59/23/569005923.db2.gz WLFHPCGGOKOSDR-UHFFFAOYSA-N 0 0 418.471 1.574 50 30 HDEARN N#CCCN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)c1ccc(F)cc1 ZINC000012920163 569022931 /nfs/dbraw/zinc/02/29/31/569022931.db2.gz YBMYTFXQULCJDZ-CALCHBBNSA-N 0 0 413.405 1.567 50 30 HDEARN NC(=O)c1ccccc1OCC#CCNC(=O)CCS(=O)(=O)c1ccccc1 ZINC000090610551 569042793 /nfs/dbraw/zinc/04/27/93/569042793.db2.gz ZJRXJCLODQEQDY-UHFFFAOYSA-N 0 0 400.456 1.148 50 30 HDEARN CN(C)S(=O)(=O)c1ccc(C(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1 ZINC000090730809 569048956 /nfs/dbraw/zinc/04/89/56/569048956.db2.gz CCNDXHRNLVOXGL-UHFFFAOYSA-N 0 0 416.455 1.478 50 30 HDEARN Cc1nn(CC(=O)Nc2cc3c(cc2Br)OCCO3)c(=O)c(C#N)c1C ZINC000012999825 569049194 /nfs/dbraw/zinc/04/91/94/569049194.db2.gz IRCQUMACHXVWRN-UHFFFAOYSA-N 0 0 419.235 1.904 50 30 HDEARN O=S(=O)(/N=C1\C=C2N(CCO)CCO[C@]2(O)c2ccccc21)c1ccc(F)cc1 ZINC000001926201 569059672 /nfs/dbraw/zinc/05/96/72/569059672.db2.gz XBSIFSAFRVJCRF-FCKILEINSA-N 0 0 418.446 1.371 50 30 HDEARN CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(C(=O)Cn3cnc(C#N)n3)CC2)cc1 ZINC000089942367 569269373 /nfs/dbraw/zinc/26/93/73/569269373.db2.gz RGHBKBFSEIKWLE-HNNXBMFYSA-N 0 0 416.507 1.196 50 30 HDEARN NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(F)cc2)cc1 ZINC000002368050 569388265 /nfs/dbraw/zinc/38/82/65/569388265.db2.gz CZCUTNSNXOAOPS-XCVCLJGOSA-N 0 0 421.479 1.314 50 30 HDEARN CSc1c(C#N)c(N)nc2c(/N=N/c3ccc(S(N)(=O)=O)cc3)c(N)nn21 ZINC000008444443 569389755 /nfs/dbraw/zinc/38/97/55/569389755.db2.gz XDMJZQIATFAOII-QZQOTICOSA-N 0 0 403.453 1.550 50 30 HDEARN COC(=O)/C=c1/s/c(=C(\C#N)C(=O)Nc2ccc(C)cc2)n(-c2ccccc2)c1=O ZINC000012492317 569401624 /nfs/dbraw/zinc/40/16/24/569401624.db2.gz LPCXBOCRSDTEEJ-LLPMHIJWSA-N 0 0 419.462 1.474 50 30 HDEARN Cc1c(C)n(Cc2ccccc2)c(NC(=O)CN2CCCN(CC(N)=O)CC2)c1C#N ZINC000079014726 569423634 /nfs/dbraw/zinc/42/36/34/569423634.db2.gz BSVJUILDYXYPHZ-UHFFFAOYSA-N 0 0 422.533 1.456 50 30 HDEARN COCc1cc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)ccc1O ZINC000009374656 571252599 /nfs/dbraw/zinc/25/25/99/571252599.db2.gz SKYMJVIQJBPWSN-GOSISDBHSA-N 0 0 417.414 1.719 50 30 HDEARN COc1ccc(S(=O)(=O)NCCC(=O)NCc2cnc(C)nc2N)cc1OC ZINC000328591991 571310684 /nfs/dbraw/zinc/31/06/84/571310684.db2.gz LETKYLXBMXTUDM-UHFFFAOYSA-N 0 0 409.468 1.210 50 30 HDEARN CN1CCN(S(=O)(=O)c2ccc(N3CCc4c(C#N)c(N)sc4C3)nc2)CC1 ZINC000008705120 132332262 /nfs/dbraw/zinc/33/22/62/132332262.db2.gz DEHOXFHSPJCQMB-UHFFFAOYSA-N 0 0 418.548 1.096 50 30 HDEARN C#CCn1c2ccc(CC)cc2s/c1=N\C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000101125557 518343500 /nfs/dbraw/zinc/34/35/00/518343500.db2.gz LXYHBBIZKOBHKL-MVZUJROASA-N 0 0 405.545 1.997 50 30 HDEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Br ZINC000021463948 518763696 /nfs/dbraw/zinc/76/36/96/518763696.db2.gz OZUONQMZFAPTJJ-UHFFFAOYSA-N 0 0 417.281 1.454 50 30 HDEARN C=CCNC(=O)COc1coc(CN2CCN(c3ccc(F)cc3)CC2)cc1=O ZINC000056949941 518895908 /nfs/dbraw/zinc/89/59/08/518895908.db2.gz YFIDJNYFFDAIMZ-UHFFFAOYSA-N 0 0 401.438 1.782 50 30 HDEARN C=CCn1c(SCN2C(=O)c3ccccc3C2=O)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000025207036 519235536 /nfs/dbraw/zinc/23/55/36/519235536.db2.gz ISMILIACJOUPGI-LBPRGKRZSA-N 0 0 418.500 1.712 50 30 HDEARN C=CCn1c2ccc(C(=O)OCC)cc2s/c1=N\C(=O)CN1C(=O)CCC1=O ZINC000100874163 519261006 /nfs/dbraw/zinc/26/10/06/519261006.db2.gz RIDSOSZRJBZRQQ-VXPUYCOJSA-N 0 0 401.444 1.642 50 30 HDEARN C=CCn1c2ncccc2nc(N2CCN(C(=O)c3cccc(OC)c3)CC2)c1=O ZINC000064579070 519272207 /nfs/dbraw/zinc/27/22/07/519272207.db2.gz RJZCBTOGJYZDEI-UHFFFAOYSA-N 0 0 405.458 1.949 50 30 HDEARN CN(C)S(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)OCC(=O)NCCC#N)c1 ZINC000021578419 521986283 /nfs/dbraw/zinc/98/62/83/521986283.db2.gz WLLYMJJYCPNKRW-UHFFFAOYSA-N 0 0 422.507 1.114 50 30 HDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1 ZINC000096458312 522715711 /nfs/dbraw/zinc/71/57/11/522715711.db2.gz GZVCXLPGRKDZGE-LQTLPLJTSA-N 0 0 419.322 1.697 50 30 HDEARN Cc1ccc(S(=O)(=O)N2CCN(c3ncc([N+](=O)[O-])cc3C#N)CC2)cc1C ZINC000032806241 525547017 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ONHXKMIDOKASSC-VKAVYKQESA-N 0 0 414.462 1.745 50 30 HDEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252052 560551571 /nfs/dbraw/zinc/55/15/71/560551571.db2.gz QGQDAFTYXZOWCF-ZDUSSCGKSA-N 0 0 411.462 1.888 50 30 HDEARN CCN(CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005302009 560562773 /nfs/dbraw/zinc/56/27/73/560562773.db2.gz TWZKDOXSDLSSDK-IEAPLQLESA-N 0 0 411.549 1.781 50 30 HDEARN Cn1c2nc(N=NCc3cccc(O)c3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000005358512 560569690 /nfs/dbraw/zinc/56/96/90/560569690.db2.gz OUOHZOLDXIOCFG-UHFFFAOYSA-N 0 0 422.420 1.773 50 30 HDEARN Cn1c2nc(N=NCc3ccccc3O)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000005458601 560590520 /nfs/dbraw/zinc/59/05/20/560590520.db2.gz VHYFFMYYDRINCN-LSHDLFTRSA-N 0 0 408.393 1.762 50 30 HDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(N(C)C)cc1 ZINC000100875746 560761649 /nfs/dbraw/zinc/76/16/49/560761649.db2.gz FRFHDTMCHLWXGZ-VZCXRCSSSA-N 0 0 414.512 1.791 50 30 HDEARN COC(=O)c1cn(Cc2cccc(C#N)c2)nc1S(=O)(=O)N1CCSCC1 ZINC000049402210 568447976 /nfs/dbraw/zinc/44/79/76/568447976.db2.gz UPDAGNYUPRYTBI-UHFFFAOYSA-N 0 0 406.489 1.327 50 30 HDEARN C[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000024843531 568470637 /nfs/dbraw/zinc/47/06/37/568470637.db2.gz HHUKXUHRQNMOFM-OLZOCXBDSA-N 0 0 419.434 1.935 50 30 HDEARN C=CCc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)cc(OC)c1O ZINC000020207846 568594099 /nfs/dbraw/zinc/59/40/99/568594099.db2.gz KVIALTRVXYIHLH-OOJRFANJSA-N 0 0 420.472 1.751 50 30 HDEARN C#CC[C@H](NC(=O)c1ccc(OS(=O)(=O)c2cc(C)ccc2C)cc1)C(N)=O ZINC000095441683 568610789 /nfs/dbraw/zinc/61/07/89/568610789.db2.gz XHLCCRSMLZBLSE-KRWDZBQOSA-N 0 0 400.456 1.678 50 30 HDEARN N#CC1(C(=O)N2CCN([C@H]3CCCN(C4CCOCC4)C3=O)CC2)CCCCC1 ZINC000095998340 568679599 /nfs/dbraw/zinc/67/95/99/568679599.db2.gz MHGHDVXQOAVHES-IBGZPJMESA-N 0 0 402.539 1.775 50 30 HDEARN Cc1cc(N2CCC[C@H](N3CCN(C(=O)c4ccc(C#N)cc4)CC3)C2=O)n(C)n1 ZINC000096002441 568681636 /nfs/dbraw/zinc/68/16/36/568681636.db2.gz YNWDDUHPIDAFNC-IBGZPJMESA-N 0 0 406.490 1.554 50 30 HDEARN Cc1ncc([N+](=O)[O-])cc1C(=O)NCC#CCNC(=O)c1cc([N+](=O)[O-])cnc1C ZINC000096011759 568684382 /nfs/dbraw/zinc/68/43/82/568684382.db2.gz CTVOZTKNWMQYED-UHFFFAOYSA-N 0 0 412.362 1.073 50 30 HDEARN Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(C(=O)c2ccc(C#N)cc2F)CC1 ZINC000096323289 568731672 /nfs/dbraw/zinc/73/16/72/568731672.db2.gz JKTCIURYWBOQJS-UHFFFAOYSA-N 0 0 405.455 1.194 50 30 HDEARN Cc1ccnc2nc(C(=O)NCCCc3nn(-c4ccc(F)cc4)c(N)c3C#N)nn21 ZINC000025164924 568758683 /nfs/dbraw/zinc/75/86/83/568758683.db2.gz FFUACCMPQKYDNH-UHFFFAOYSA-N 0 0 419.424 1.574 50 30 HDEARN COCCNC(=O)CN(C)CC(=O)Nc1c(C#N)c(C)c(C)n1-c1ccc(F)cc1 ZINC000022190160 568765086 /nfs/dbraw/zinc/76/50/86/568765086.db2.gz UWFICZREPANFJJ-UHFFFAOYSA-N 0 0 415.469 1.738 50 30 HDEARN N#Cc1ccccc1OCC(=O)N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000002656877 568797972 /nfs/dbraw/zinc/79/79/72/568797972.db2.gz FAJNDDJPZIQZPL-UHFFFAOYSA-N 0 0 403.435 1.609 50 30 HDEARN COc1ccc(CN=Nc2nc(OC)nc(N3CCOCC3)n2)cc1Br ZINC000015162333 568818366 /nfs/dbraw/zinc/81/83/66/568818366.db2.gz FBMNUJWJMHEOFK-VCHYOVAHSA-N 0 0 423.271 1.934 50 30 HDEARN O=C(C1=CCC(=Nc2ncccn2)C=C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000334159289 568863267 /nfs/dbraw/zinc/86/32/67/568863267.db2.gz VCCQPJZFXFHSBO-KRWDZBQOSA-N 0 0 401.492 1.249 50 30 HDEARN COc1ccccc1OCC(=O)NN1CC(=O)C(c2nc3ccccc3s2)=C1N ZINC000003236161 568865541 /nfs/dbraw/zinc/86/55/41/568865541.db2.gz IRZDXUGVTHSWBU-UHFFFAOYSA-N 0 0 410.455 1.927 50 30 HDEARN C=CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCOCC2)SC1=S ZINC000001302359 568913381 /nfs/dbraw/zinc/91/33/81/568913381.db2.gz FKRGPBXSPACHGO-OWBHPGMISA-N 0 0 414.512 1.918 50 30 HDEARN C=CCNC(=O)NC(=O)CN1C(=O)N[C@](C)(c2ccc(OC(F)(F)F)cc2)C1=O ZINC000058246267 568928209 /nfs/dbraw/zinc/92/82/09/568928209.db2.gz GVNYBTMONWQUGD-MRXNPFEDSA-N 0 0 414.340 1.364 50 30 HDEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1CCS(=O)(=O)N1CCSCC1 ZINC000218555955 568937401 /nfs/dbraw/zinc/93/74/01/568937401.db2.gz XENAGUSMHNUGIJ-UHFFFAOYSA-N 0 0 424.573 1.187 50 30 HDEARN C[C@@H](OC(=O)CCNS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccccc1C#N ZINC000012766453 568948548 /nfs/dbraw/zinc/94/85/48/568948548.db2.gz YWSQYCIGCXYFMQ-CYBMUJFWSA-N 0 0 419.434 1.936 50 30 HDEARN Cn1c2ccccc2n(CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c1=O ZINC000012785019 568959496 /nfs/dbraw/zinc/95/94/96/568959496.db2.gz YCMSKCOQLIOCIN-UHFFFAOYSA-N 0 0 411.487 1.176 50 30 HDEARN C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)CC1 ZINC000004316504 568962152 /nfs/dbraw/zinc/96/21/52/568962152.db2.gz AZPFSVOGJASOTR-UHFFFAOYSA-N 0 0 408.506 1.478 50 30 HDEARN COc1ccc(/C=N/N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1OC(C)=O ZINC000001461803 568988806 /nfs/dbraw/zinc/98/88/06/568988806.db2.gz PSQUJUPPVBITPG-UDWIEESQSA-N 0 0 417.443 1.398 50 30 HDEARN C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)N1CCOCC1 ZINC000013944985 569001105 /nfs/dbraw/zinc/00/11/05/569001105.db2.gz GBTJLWJNLVEEIO-UHFFFAOYSA-N 0 0 415.519 1.653 50 30 HDEARN Cc1nn(CC(=O)N(C)CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c(C#N)c1C ZINC000012853066 569010609 /nfs/dbraw/zinc/01/06/09/569010609.db2.gz ZGPLEXTUKKGTDI-UHFFFAOYSA-N 0 0 421.379 1.848 50 30 HDEARN C=CCS(=O)(=O)N1CCC[C@H](N2CCN(Cc3ccc4c(c3)OCO4)CC2)C1 ZINC000020997042 569019018 /nfs/dbraw/zinc/01/90/18/569019018.db2.gz GUYMCHNYTIPSRX-SFHVURJKSA-N 0 0 407.536 1.513 50 30 HDEARN CCCCCCn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C ZINC000006187065 569029446 /nfs/dbraw/zinc/02/94/46/569029446.db2.gz ZLJYHDNDMXHXNV-UHFFFAOYSA-N 0 0 409.450 1.772 50 30 HDEARN COc1ccc(CC(=O)Nc2sccc2C#N)cc1S(=O)(=O)N1CCOCC1 ZINC000009172482 569032388 /nfs/dbraw/zinc/03/23/88/569032388.db2.gz JQCNKCBKJYLRQR-UHFFFAOYSA-N 0 0 421.500 1.830 50 30 HDEARN COC(=O)[C@@H]1[C@@H](C)[C@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000006588572 569068134 /nfs/dbraw/zinc/06/81/34/569068134.db2.gz LBINTKZVSNAFLM-AZOIQLNYSA-N 0 0 405.476 1.749 50 30 HDEARN COC(=O)[C@@H]1[C@H](C)[C@]1(C#N)C(=O)Nc1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000006588575 569068143 /nfs/dbraw/zinc/06/81/43/569068143.db2.gz LBINTKZVSNAFLM-AXHNFQJDSA-N 0 0 405.476 1.749 50 30 HDEARN CN(CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1)Cc1ccco1 ZINC000007523155 569245770 /nfs/dbraw/zinc/24/57/70/569245770.db2.gz KNGHAHXDHMDQKB-UHFFFAOYSA-N 0 0 402.476 1.116 50 30 HDEARN CCOc1ccccc1/C=c1/s/c(=C(/C#N)C(=O)NC)n(-c2ccccc2)c1=O ZINC000002411742 569396969 /nfs/dbraw/zinc/39/69/69/569396969.db2.gz FEXUGZYNRXPNLR-FXHHBWITSA-N 0 0 405.479 1.547 50 30 HDEARN C[C@@H](C#N)S(=O)(=O)c1ccc(NC(=O)C(=O)N[C@@H](CO)Cc2ccccc2)cc1 ZINC000328596708 569416123 /nfs/dbraw/zinc/41/61/23/569416123.db2.gz RJWKPSHBEMOUPK-WMLDXEAASA-N 0 0 415.471 1.680 50 30 HDEARN CCOC(=O)c1cc(C#N)c(C)nc1N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000019834460 569430879 /nfs/dbraw/zinc/43/08/79/569430879.db2.gz LHFAVXPJNWELNS-UHFFFAOYSA-N 0 0 414.487 1.949 50 30 HDEARN O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NC[C@H]1CCCO1 ZINC000067341993 571081135 /nfs/dbraw/zinc/08/11/35/571081135.db2.gz CYMCPQSLNSDKJU-OAGGEKHMSA-N 0 0 409.533 1.014 50 30 HDEARN CCCCN(C(=O)COc1ccc(C#N)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000008724202 571107519 /nfs/dbraw/zinc/10/75/19/571107519.db2.gz FGZMKLTXALMNIT-UHFFFAOYSA-N 0 0 413.478 1.859 50 30 HDEARN CC(C)NS(=O)(=O)c1ccc(N(C)CCCc2[nH]nc(N)c2C#N)c([N+](=O)[O-])c1 ZINC000040004968 571137541 /nfs/dbraw/zinc/13/75/41/571137541.db2.gz ODMDDWYRJSMQBA-UHFFFAOYSA-N 0 0 421.483 1.527 50 30 HDEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)N(C)Cc2ccccc2Br)c1 ZINC000040050571 571144271 /nfs/dbraw/zinc/14/42/71/571144271.db2.gz OOPDRBNYKUBLQZ-UHFFFAOYSA-N 0 0 418.247 1.928 50 30 HDEARN C=CCN(C(=O)Cn1cnnn1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 ZINC000009590841 571271638 /nfs/dbraw/zinc/27/16/38/571271638.db2.gz OSGPYUUDARNUHZ-UHFFFAOYSA-N 0 0 404.477 1.419 50 30 HDEARN N#Cc1c2n(c(=O)n(CC(=O)N[C@@H](c3cccs3)c3ccc(F)cc3)c1=O)CCC2 ZINC000009914281 571290143 /nfs/dbraw/zinc/29/01/43/571290143.db2.gz DFIBHJCZSHTULH-LJQANCHMSA-N 0 0 424.457 1.934 50 30 HDEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(c3ccc([N+](=O)[O-])cc3)CN2)cc1 ZINC000015919471 132463376 /nfs/dbraw/zinc/46/33/76/132463376.db2.gz YNKGSRJUIWHFIY-UHFFFAOYSA-N 0 0 418.435 1.212 50 30 HDEARN C#CCNC(=O)CN1CC2=C(C1=O)[C@H](c1ccc(Cl)cc1Cl)NC(=O)N2CC ZINC000034793377 518274394 /nfs/dbraw/zinc/27/43/94/518274394.db2.gz WOZOKLYLQYXETK-KRWDZBQOSA-N 0 0 421.284 1.925 50 30 HDEARN C=C(C)CN(CC)C(=O)CSc1ccc(S(=O)(=O)N2CCN(C)CC2)cn1 ZINC000036384441 518592892 /nfs/dbraw/zinc/59/28/92/518592892.db2.gz ZMHRMNZJTOEFIW-UHFFFAOYSA-N 0 0 412.581 1.534 50 30 HDEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nc(CC(=O)OCC)cs1 ZINC000016474412 519195583 /nfs/dbraw/zinc/19/55/83/519195583.db2.gz GLOJPQZFDDEFIS-UHFFFAOYSA-N 0 0 409.493 1.304 50 30 HDEARN C=CCn1c(S[C@@H](C)C(=O)Nc2cc(C)on2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000023175153 519251804 /nfs/dbraw/zinc/25/18/04/519251804.db2.gz GQQHBRONAMDWPN-NWDGAFQWSA-N 0 0 411.509 1.782 50 30 HDEARN CN(CCC#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)C1 ZINC000009418794 522671758 /nfs/dbraw/zinc/67/17/58/522671758.db2.gz IZZGRUIXIGGFHV-MRXNPFEDSA-N 0 0 418.519 1.586 50 30 HDEARN C[C@@H](C(=O)NC1(C#N)CCCCC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000036384059 524159463 /nfs/dbraw/zinc/15/94/63/524159463.db2.gz IYTTZZBHYOUFHY-SFHVURJKSA-N 0 0 418.563 1.865 50 30 HDEARN COc1ccc(S(=O)(=O)OCC(F)([N+](=O)[O-])[N+](=O)[O-])cc1Br ZINC000019321434 525092068 /nfs/dbraw/zinc/09/20/68/525092068.db2.gz ITWHPXILLGRDTI-UHFFFAOYSA-N 0 0 403.138 1.340 50 30 HDEARN Cc1ccc(NC(=O)[C@@H](C)N2CCN(C)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000033040173 525968606 /nfs/dbraw/zinc/96/86/06/525968606.db2.gz JIQITLAEFHNLCZ-MRXNPFEDSA-N 0 0 410.540 1.240 50 30 HDEARN N#Cc1c(N)n(-c2ccccc2)nc1CCCNC(=O)c1cnc2sccn2c1=O ZINC000032827947 526526832 /nfs/dbraw/zinc/52/68/32/526526832.db2.gz MPCLOFTYQTWXSR-UHFFFAOYSA-N 0 0 419.470 1.758 50 30 HDEARN N#Cc1ccc(OC[C@H](O)CN2CCN(CC(=O)Nc3cccc(F)c3)CC2)cc1 ZINC000032721084 526677169 /nfs/dbraw/zinc/67/71/69/526677169.db2.gz SYAYMLZXKLHENJ-HXUWFJFHSA-N 0 0 412.465 1.693 50 30 HDEARN Cn1c2nc(N=NCc3cccnc3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000033905199 527121632 /nfs/dbraw/zinc/12/16/32/527121632.db2.gz NCUXQXWDOISFNS-KSEXSDGBSA-N 0 0 423.864 1.976 50 30 HDEARN CCn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004596999 557570792 /nfs/dbraw/zinc/57/07/92/557570792.db2.gz MXZOHJITEDHFDY-REZTVBANSA-N 0 0 407.228 1.357 50 30 biogenic HDEARN C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000005752191 557672917 /nfs/dbraw/zinc/67/29/17/557672917.db2.gz WXURHACBFYSXBI-XHIJKXOTSA-N 0 0 410.457 1.844 50 30 fda HDEARN N#Cc1ccsc1NC(=O)COC(=O)c1sccc1S(=O)(=O)NC1CC1 ZINC000010563048 557677696 /nfs/dbraw/zinc/67/76/96/557677696.db2.gz HCMVYVIDKNFJSH-UHFFFAOYSA-N 0 0 411.486 1.917 50 30 HDEARN NC(=O)Cn1cc(/C=N\NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000015933668 558763078 /nfs/dbraw/zinc/76/30/78/558763078.db2.gz LEOBFLFUYMSCNW-OCKHKDLRSA-N 0 0 401.404 1.347 50 30 HDEARN CCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000071782633 558911738 /nfs/dbraw/zinc/91/17/38/558911738.db2.gz WRJGTYQBFQVWME-NVMNQCDNSA-N 0 0 405.256 1.662 50 30 HDEARN CNc1ccc(S(=O)(=O)NC)cc1NS(=O)(=O)Cc1ccc(C#N)cc1F ZINC000097165704 558998522 /nfs/dbraw/zinc/99/85/22/558998522.db2.gz HPRMNMMQSSSYJL-UHFFFAOYSA-N 0 0 412.468 1.589 50 30 HDEARN COC(=O)c1ccc2c(c1)nc(SCC(=O)N(C)CCC#N)n(C[C@H](C)O)c2=O ZINC000014232382 559161158 /nfs/dbraw/zinc/16/11/58/559161158.db2.gz NFRDZNDBJRBSJN-LBPRGKRZSA-N 0 0 418.475 1.028 50 30 HDEARN C=CCN1c2ccccc2[C@@]2(C1=O)c1c(cc(C)n(CC)c1=O)OC(N)=C2C(=O)OC ZINC000004851092 559190910 /nfs/dbraw/zinc/19/09/10/559190910.db2.gz GPBCAHQTTGHFPZ-HSZRJFAPSA-N 0 0 421.453 1.731 50 30 HDEARN CN1CCN(C2=C(NS(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)CC1 ZINC000004974034 559221447 /nfs/dbraw/zinc/22/14/47/559221447.db2.gz CFSBCGUERXGBSU-UHFFFAOYSA-N 0 0 417.512 1.565 50 30 HDEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)N(C)CCC#N)cn2C ZINC000005042306 559235798 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413.455 1.248 50 30 HDEARN N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000102187495 560808479 /nfs/dbraw/zinc/80/84/79/560808479.db2.gz LIWIXPOAWODAPT-OKILXGFUSA-N 0 0 403.822 1.869 50 30 HDEARN Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102747323 560824237 /nfs/dbraw/zinc/82/42/37/560824237.db2.gz ALZLJKPIUUDION-GHNGSUTGSA-N 0 0 411.462 1.175 50 30 HDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1)c1ccc(F)cc1 ZINC000104195237 560849611 /nfs/dbraw/zinc/84/96/11/560849611.db2.gz VXRJVNSRAQFJCD-WOOAAIBNSA-N 0 0 411.433 1.975 50 30 HDEARN N#Cc1ccc(C(=O)N2CCN([C@H]3CCCN(Cc4ccccc4)C3=O)CC2)nc1 ZINC000096001413 568681352 /nfs/dbraw/zinc/68/13/52/568681352.db2.gz NAKYXNNFQACNLB-NRFANRHFSA-N 0 0 403.486 1.902 50 30 HDEARN N#Cc1cccnc1NCCNC(=O)[C@@]1(NC(=O)OCc2ccccc2)CCOC1 ZINC000096003746 568682091 /nfs/dbraw/zinc/68/20/91/568682091.db2.gz RWIHBACDJJYLGL-OAQYLSRUSA-N 0 0 409.446 1.567 50 30 HDEARN N#Cc1ccccc1OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 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415.427 1.560 50 30 HDEARN C[C@H](O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCc1ccc(C#N)cc1 ZINC000004286639 568959175 /nfs/dbraw/zinc/95/91/75/568959175.db2.gz RFFNPGVXVKHSRQ-SJCJKPOMSA-N 0 0 408.863 1.983 50 30 HDEARN Cn1c2nc(N=NCc3cccnc3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000004312649 568961120 /nfs/dbraw/zinc/96/11/20/568961120.db2.gz YGRGTYADOFNRLQ-FOKLQQMPSA-N 0 0 407.409 1.462 50 30 HDEARN C=C(C)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 ZINC000004316540 568962476 /nfs/dbraw/zinc/96/24/76/568962476.db2.gz YEURRRNGTHYCMQ-UHFFFAOYSA-N 0 0 408.506 1.364 50 30 HDEARN C[C@@H](OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1cccc(C#N)c1 ZINC000012808191 568980606 /nfs/dbraw/zinc/98/06/06/568980606.db2.gz RBCJJNWJGGRRJP-QWHCGFSZSA-N 0 0 419.434 1.935 50 30 HDEARN C#CCN(CC=C)C(=O)c1cccc(OC2CCN(S(=O)(=O)N(C)C)CC2)c1 ZINC000015077201 569004478 /nfs/dbraw/zinc/00/44/78/569004478.db2.gz DCXVHOSCKQPTRX-UHFFFAOYSA-N 0 0 405.520 1.598 50 30 HDEARN Cc1ccc(S(=O)(=O)/N=C2/C=C3N(CCO)CCO[C@]3(O)c3ccccc32)cc1 ZINC000016662891 569030480 /nfs/dbraw/zinc/03/04/80/569030480.db2.gz LFGXNWMCCCPHDV-DQVIVYRFSA-N 0 0 414.483 1.540 50 30 HDEARN O=C(NCC#CCN1CCOCC1)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 ZINC000090590643 569041409 /nfs/dbraw/zinc/04/14/09/569041409.db2.gz WAPSAAHBYAKQGL-OAHLLOKOSA-N 0 0 420.307 1.254 50 30 HDEARN Cc1cc(C)n(CC(=O)NCC(=O)Nc2ccccc2Br)c(=O)c1C#N ZINC000013012808 569050621 /nfs/dbraw/zinc/05/06/21/569050621.db2.gz VLDQIDLSFCPTAZ-UHFFFAOYSA-N 0 0 417.263 1.854 50 30 HDEARN COc1ccc(OC)c(CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)c1 ZINC000013015447 569050835 /nfs/dbraw/zinc/05/08/35/569050835.db2.gz MXYQILSVUUYZHZ-UHFFFAOYSA-N 0 0 403.460 1.826 50 30 HDEARN Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1NC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000006739175 569105862 /nfs/dbraw/zinc/10/58/62/569105862.db2.gz RRDUZXUGLRBRPZ-IMJJTQAJSA-N 0 0 409.533 1.393 50 30 HDEARN COCCNC(=O)c1ccc(Cl)c(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006918160 569181400 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COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1 ZINC000009580964 571270910 /nfs/dbraw/zinc/27/09/10/571270910.db2.gz KOPHUUDIYQRMQH-DDVQTAGUSA-N 0 0 419.322 1.697 50 30 HDEARN CC(=O)N1CCN(c2ccc(NC(=O)Cn3c(C)cc(C)c(C#N)c3=O)cc2)CC1 ZINC000006703515 132313290 /nfs/dbraw/zinc/31/32/90/132313290.db2.gz WOEIEPMWBQIHIP-UHFFFAOYSA-N 0 0 407.474 1.644 50 30 HDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCc3ccccc3[C@@H]2C(=O)OC)c1 ZINC000095404779 518290129 /nfs/dbraw/zinc/29/01/29/518290129.db2.gz BFSAUEXAAZUKCX-LJQANCHMSA-N 0 0 412.467 1.511 50 30 HDEARN C#CCn1c2cc(Cl)ccc2cc(CN2CCN(CC(=O)NC(C)C)CC2)c1=O ZINC000020600451 518342163 /nfs/dbraw/zinc/34/21/63/518342163.db2.gz OAMVKGMEOQLLQN-UHFFFAOYSA-N 0 0 414.937 1.930 50 30 HDEARN C=CCN(Cc1ccccc1F)C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000059851690 518786189 /nfs/dbraw/zinc/78/61/89/518786189.db2.gz UOSZJMXSTDMFNN-OAHLLOKOSA-N 0 0 407.467 1.506 50 30 HDEARN C=CCN1C2=C(C(=O)N(CC(=O)NCCOC)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000035965332 518854063 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