smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000000680808 551524279 /nfs/dbraw/zinc/52/42/79/551524279.db2.gz PQWVYJXYDCEGSI-RTWFUWSXSA-N 0 0 522.627 2.294 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000000680810 551524293 /nfs/dbraw/zinc/52/42/93/551524293.db2.gz PQWVYJXYDCEGSI-OFVJEAJMSA-N 0 0 522.627 2.294 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000001096232 551607631 /nfs/dbraw/zinc/60/76/31/551607631.db2.gz GPNLUZDFTRYZFS-FCKOQQNDSA-N 0 0 531.638 2.055 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc4c(c3)n(C)c(=O)n4C)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000001096234 551607619 /nfs/dbraw/zinc/60/76/19/551607619.db2.gz GPNLUZDFTRYZFS-DLBLZJNESA-N 0 0 531.638 2.055 50 10 KECARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000002195174 551791755 /nfs/dbraw/zinc/79/17/55/551791755.db2.gz KTLKZMMXUYUBOH-LVSMMTLPSA-N 0 0 541.655 2.015 50 10 KECARN Cc1c(N2C(=O)/C(=C3\c4ccccc4N(CC(N)=O)C3=O)SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000002278588 551805760 /nfs/dbraw/zinc/80/57/60/551805760.db2.gz KHUKMEVAEJJOSO-ZZEZOPTASA-N 0 0 505.581 2.092 50 10 KECARN COc1cc(N2CN=c3s/c(=C\c4ccc(I)o4)c(=O)n3C2)cc(OC)c1OC ZINC000002321520 552094052 /nfs/dbraw/zinc/09/40/52/552094052.db2.gz BUHUARYZKSVXID-NVNXTCNLSA-N 0 0 527.340 2.017 50 10 KECARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000002348863 552099427 /nfs/dbraw/zinc/09/94/27/552099427.db2.gz LKRSVTNQKHKUDH-ZCWPUFOUSA-N 0 0 541.655 2.015 50 10 KECARN COc1c2c(cc(CCN(C)C(=S)NCc3ccccc3)c1C=C1C(=O)N(C)C(=O)N(C)C1=O)OCO2 ZINC000002376996 552107054 /nfs/dbraw/zinc/10/70/54/552107054.db2.gz YNQKKDQIINVACT-UHFFFAOYSA-N 0 0 524.599 2.407 50 10 KECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(N3CCC(C(N)=O)CC3)nc12 ZINC000002417320 552115145 /nfs/dbraw/zinc/11/51/45/552115145.db2.gz SNAXPFKSEBGKMJ-UWCCDQBKSA-N 0 0 513.645 2.085 50 10 KECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(N3CCC(C(N)=O)CC3)nc12 ZINC000002417322 552115102 /nfs/dbraw/zinc/11/51/02/552115102.db2.gz SNAXPFKSEBGKMJ-JIHKLPAASA-N 0 0 513.645 2.085 50 10 KECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2NCCOCCO)SC(=S)N1Cc1ccc2c(c1)OCO2 ZINC000002712478 552161015 /nfs/dbraw/zinc/16/10/15/552161015.db2.gz JCLODRDPIGGWCF-UNOMPAQXSA-N 0 0 526.596 2.245 50 10 KECARN COc1ccc(N2CC[NH+](CCCNC(=O)CC[C@@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1 ZINC000002965544 552235805 /nfs/dbraw/zinc/23/58/05/552235805.db2.gz GBJKWEULENFOFL-QHCPKHFHSA-N 0 0 520.659 2.472 50 10 KECARN COc1ccc(N2CC[NH+](CCCNC(=O)CC[C@H]3N=C4c5ccccc5[N-]C(=S)N4C3=O)CC2)cc1 ZINC000002965546 552235790 /nfs/dbraw/zinc/23/57/90/552235790.db2.gz GBJKWEULENFOFL-HSZRJFAPSA-N 0 0 520.659 2.472 50 10 KECARN O=C(CN1c2ccccc2/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)C1=O)Nc1ccccc1 ZINC000003304588 1066386523 /nfs/dbraw/zinc/38/65/23/1066386523.db2.gz GVMLZOXOXMBDNT-CVTQAYBASA-N 0 0 513.622 2.430 50 10 KECARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3\SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)C2=O)cc1 ZINC000003304591 1066386503 /nfs/dbraw/zinc/38/65/03/1066386503.db2.gz BHGGNGNGWWGHHE-IWKHNONTSA-N 0 0 543.648 2.439 50 10 KECARN Cc1cc(C(=O)CSc2nnc(C(F)(F)F)n2N)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003309700 552350919 /nfs/dbraw/zinc/35/09/19/552350919.db2.gz MLYOHEJPFGZRBM-UHFFFAOYSA-N 0 0 544.581 2.414 50 10 KECARN Cc1cc(C(=O)CN2C(=O)c3cccc(N)c3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000003312405 552352507 /nfs/dbraw/zinc/35/25/07/552352507.db2.gz XPCMZRITOZNXMC-UHFFFAOYSA-N 0 0 522.583 2.176 50 10 KECARN CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)cc1 ZINC000003365153 552373117 /nfs/dbraw/zinc/37/31/17/552373117.db2.gz DHJUSINVCFVYOA-UHFFFAOYSA-N 0 0 527.555 2.486 50 10 aggregator KECARN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCN(c5ccc(OC)cc5)CC4)ccc3c2=O)cc1 ZINC000004766611 552480534 /nfs/dbraw/zinc/48/05/34/552480534.db2.gz IQAHGRAGIOCHMV-UHFFFAOYSA-N 0 0 543.624 2.307 50 10 KECARN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)c1ccc2c(c1)NC(=O)CO2 ZINC000005942026 552514403 /nfs/dbraw/zinc/51/44/03/552514403.db2.gz JWDUVDJKWLPMNH-UHFFFAOYSA-N 0 0 527.467 2.472 50 10 KECARN CCN(CC)C(=O)CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)N(CC)CC)C2=O)SC1=S ZINC000006142347 552543493 /nfs/dbraw/zinc/54/34/93/552543493.db2.gz ACUDEBWYLXBYKB-FOCLMDBBSA-N 0 0 516.736 2.436 50 10 KECARN COc1cc(/C=C2\SC(=S)N(C)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000006878782 552976129 /nfs/dbraw/zinc/97/61/29/552976129.db2.gz DLGMNPJRXJXFEE-JXAWBTAJSA-N 0 0 530.632 2.177 50 10 KECARN COc1c(I)cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1I ZINC000006878783 552976195 /nfs/dbraw/zinc/97/61/95/552976195.db2.gz NEBFMOMGZBWXFN-UHFFFAOYSA-N 0 0 526.068 2.338 50 10 KECARN COc1c(I)cc(I)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000006878786 552976150 /nfs/dbraw/zinc/97/61/50/552976150.db2.gz HRELIOOKWXWUAN-UHFFFAOYSA-N 0 0 526.068 2.338 50 10 KECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C(=O)OCC)cc2)o1 ZINC000008383796 552987677 /nfs/dbraw/zinc/98/76/77/552987677.db2.gz WSRKHGCYKYRYJY-PXLXIMEGSA-N 0 0 553.568 2.420 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000008445328 553053904 /nfs/dbraw/zinc/05/39/04/553053904.db2.gz PQWVYJXYDCEGSI-MWKGPOOMSA-N 0 0 522.627 2.294 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000008445329 553053907 /nfs/dbraw/zinc/05/39/07/553053907.db2.gz PQWVYJXYDCEGSI-VGBYGFDOSA-N 0 0 522.627 2.294 50 10 KECARN CCn1cc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008596521 553090570 /nfs/dbraw/zinc/09/05/70/553090570.db2.gz MMYIOKCGXZPPAD-UHFFFAOYSA-N 0 0 540.642 2.013 50 10 KECARN CN(C)c1ccc(CNC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 ZINC000008598589 553094823 /nfs/dbraw/zinc/09/48/23/553094823.db2.gz VZPKCOHXMKJYQN-QFIPXVFZSA-N 0 0 508.600 2.404 50 10 KECARN CN(C)c1ccc(CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1 ZINC000008598593 553094786 /nfs/dbraw/zinc/09/47/86/553094786.db2.gz VZPKCOHXMKJYQN-JOCHJYFZSA-N 0 0 508.600 2.404 50 10 KECARN COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc4c(c3)CCN4C(=O)C3CC3)CC2)cc1 ZINC000008600984 553096125 /nfs/dbraw/zinc/09/61/25/553096125.db2.gz WCTPOCKOMRGVPO-UHFFFAOYSA-N 0 0 512.632 2.012 50 10 KECARN COc1ccc(N2CCN(C(=O)CN3C(=O)COc4ccc(S(=O)(=O)N5CCC(C)CC5)cc43)CC2)cc1 ZINC000008604102 553096984 /nfs/dbraw/zinc/09/69/84/553096984.db2.gz JEEHSGMSEDHOEV-UHFFFAOYSA-N 0 0 542.658 2.190 50 10 KECARN COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)N1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000008608188 553099475 /nfs/dbraw/zinc/09/94/75/553099475.db2.gz AHPNRKXYJKHHMO-UHFFFAOYSA-N 0 0 508.575 2.394 50 10 KECARN COc1ccc(N2CCN(C(=O)Cn3cnc4sc(C)c(S(=O)(=O)N5CCCCC5)c4c3=O)CC2)cc1 ZINC000008609376 553100137 /nfs/dbraw/zinc/10/01/37/553100137.db2.gz YKSXYIYESMBQCC-UHFFFAOYSA-N 0 0 545.687 2.298 50 10 KECARN CN1C(=O)/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008777600 553142600 /nfs/dbraw/zinc/14/26/00/553142600.db2.gz JSTUPTFNWLHMLW-BABSMXRMSA-N 0 0 564.664 2.474 50 10 KECARN CN1C(=O)/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008777603 553142589 /nfs/dbraw/zinc/14/25/89/553142589.db2.gz JSTUPTFNWLHMLW-QEMKNDADSA-N 0 0 564.664 2.474 50 10 KECARN COCCCNC(=O)Cn1cc(/C=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c2ccccc21 ZINC000008777965 553143104 /nfs/dbraw/zinc/14/31/04/553143104.db2.gz PLADOZPFXVBDMA-JLPGSUDCSA-N 0 0 552.653 2.332 50 10 KECARN CCc1cccc2c(/C=C3/c4cc(S(=O)(=O)N5CCOCC5)ccc4N(C)C3=O)cn(CC(N)=O)c21 ZINC000008778003 553143315 /nfs/dbraw/zinc/14/33/15/553143315.db2.gz DMVCELPKKLXGPR-XKZIYDEJSA-N 0 0 508.600 2.227 50 10 KECARN CN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778005 553143275 /nfs/dbraw/zinc/14/32/75/553143275.db2.gz QPBSBNTZQNBJIZ-JLPGSUDCSA-N 0 0 550.637 2.038 50 10 KECARN CCN1C(=O)/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778016 553143298 /nfs/dbraw/zinc/14/32/98/553143298.db2.gz RWPIMFXAWTXCDQ-JLPGSUDCSA-N 0 0 552.653 2.332 50 10 KECARN CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008778079 553143756 /nfs/dbraw/zinc/14/37/56/553143756.db2.gz PEZWDQKYIVKLMM-UQQQWYQISA-N 0 0 564.664 2.428 50 10 KECARN COCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000008834859 553161265 /nfs/dbraw/zinc/16/12/65/553161265.db2.gz PDPXDKOZRHDRQH-MNDPQUGUSA-N 0 0 517.677 2.375 50 10 KECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000008858064 553168841 /nfs/dbraw/zinc/16/88/41/553168841.db2.gz PWZVYUGWHQPKRV-CYVLTUHYSA-N 0 0 501.678 2.365 50 10 KECARN CCOC(=O)N1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1 ZINC000008858369 553169080 /nfs/dbraw/zinc/16/90/80/553169080.db2.gz VSCSMMMIBAUBMZ-VKAVYKQESA-N 0 0 517.633 2.129 50 10 KECARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCOC)C2=O)CC1 ZINC000008858376 553169045 /nfs/dbraw/zinc/16/90/45/553169045.db2.gz QMPBRYFVRXXEQL-ICFOKQHNSA-N 0 0 517.633 2.211 50 10 KECARN CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)CC1 ZINC000008872585 553173802 /nfs/dbraw/zinc/17/38/02/553173802.db2.gz OFIZQGAOBHYMFW-VKAVYKQESA-N 0 0 501.634 2.211 50 10 KECARN CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)CC1 ZINC000008872587 553173754 /nfs/dbraw/zinc/17/37/54/553173754.db2.gz VYYWXFWNSALMPK-LGMDPLHJSA-N 0 0 501.634 2.211 50 10 KECARN CCOCCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3ccccn3c2=O)SC1=S ZINC000008892533 553176783 /nfs/dbraw/zinc/17/67/83/553176783.db2.gz GLDPKHXRMKAFLL-VKAVYKQESA-N 0 0 501.634 2.024 50 10 KECARN COc1ccc(N2CCN(C(=O)C[C@@H]3C(=O)NCCN3C(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000009096672 553209533 /nfs/dbraw/zinc/20/95/33/553209533.db2.gz IEORNYFJIXNFRA-OAQYLSRUSA-N 0 0 515.408 2.137 50 10 KECARN COc1ccc(N2CCN(C(=O)C[C@H]3C(=O)NCCN3C(=O)c3ccc(Br)cc3)CC2)cc1 ZINC000009096673 553209567 /nfs/dbraw/zinc/20/95/67/553209567.db2.gz IEORNYFJIXNFRA-NRFANRHFSA-N 0 0 515.408 2.137 50 10 KECARN CCOCCCN1C(=O)/C(=C/c2c(N3CCC(C(N)=O)CC3)nc3c(C)cccn3c2=O)SC1=S ZINC000009109474 553209959 /nfs/dbraw/zinc/20/99/59/553209959.db2.gz STAMUXRPXWKPBZ-JXAWBTAJSA-N 0 0 515.661 2.332 50 10 KECARN CC[C@@H](C)N1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000009252841 553227802 /nfs/dbraw/zinc/22/78/02/553227802.db2.gz AMYJJFOTOORSLI-AOOKUXKSSA-N 0 0 523.615 2.085 50 10 KECARN CC[C@H](C)N1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000009252844 553227745 /nfs/dbraw/zinc/22/77/45/553227745.db2.gz AMYJJFOTOORSLI-ZWTZFDSSSA-N 0 0 523.615 2.085 50 10 KECARN CN(C)c1ccc(/C=C2\C(=N)N3N=C(CC(=O)N4CCOCC4)SC3=NC2=O)cc1Br ZINC000009291438 553234652 /nfs/dbraw/zinc/23/46/52/553234652.db2.gz MIPOILFRNBXDTH-IASXGRABSA-N 0 0 505.398 2.383 50 10 KECARN CCOC(=O)C1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCOC)C2=O)CC1 ZINC000009334895 553243271 /nfs/dbraw/zinc/24/32/71/553243271.db2.gz PXYBGYSBAITYCY-VKAVYKQESA-N 0 0 502.618 2.322 50 10 KECARN CCCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009429225 553260743 /nfs/dbraw/zinc/26/07/43/553260743.db2.gz PMMLCZKYQBUJRT-XEYRCQSKSA-N 0 0 523.615 2.086 50 10 KECARN CCCCN1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C(=O)NC1=S ZINC000009429227 553260727 /nfs/dbraw/zinc/26/07/27/553260727.db2.gz PMMLCZKYQBUJRT-UMEYKSNOSA-N 0 0 523.615 2.086 50 10 KECARN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC5(CCCCC5)OC4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000009430213 553261006 /nfs/dbraw/zinc/26/10/06/553261006.db2.gz VAFZJDVKLFFKJN-HXUWFJFHSA-N 0 0 507.543 2.392 50 10 KECARN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)OC5(CCCCC5)OC4=O)ccc3N3CCC[C@H]32)C1=O ZINC000009430215 553260962 /nfs/dbraw/zinc/26/09/62/553260962.db2.gz VAFZJDVKLFFKJN-FQEVSTJZSA-N 0 0 507.543 2.392 50 10 KECARN CC[C@@H](C)N1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009433817 553263587 /nfs/dbraw/zinc/26/35/87/553263587.db2.gz AMYJJFOTOORSLI-STWLCTNKSA-N 0 0 523.615 2.085 50 10 KECARN CC[C@H](C)N1C(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C(=O)NC1=S ZINC000009433818 553263670 /nfs/dbraw/zinc/26/36/70/553263670.db2.gz AMYJJFOTOORSLI-YBXAONHESA-N 0 0 523.615 2.085 50 10 KECARN CCOC(=O)N1CCC(Nc2nc(N3CCOCC3)nc(N3CCN(c4ccc(OC)cc4)CC3)n2)CC1 ZINC000009490055 553273552 /nfs/dbraw/zinc/27/35/52/553273552.db2.gz AUJSCNFCKSKQBQ-UHFFFAOYSA-N 0 0 526.642 2.076 50 10 KECARN COc1ccc(N2CCN(C(=O)c3ccc4c(c3)[nH]c(=O)n(Cc3ccc5c(c3)OCO5)c4=O)CC2)cc1 ZINC000009529838 553277353 /nfs/dbraw/zinc/27/73/53/553277353.db2.gz JEIQKLRFIIRZAX-UHFFFAOYSA-N 0 0 514.538 2.438 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@H](CC(C)C)NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000009611558 553289225 /nfs/dbraw/zinc/28/92/25/553289225.db2.gz WANILIRSKDQERH-NRFANRHFSA-N 0 0 516.620 2.182 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@@H](CC(C)C)NS(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)cc1 ZINC000009611559 553289239 /nfs/dbraw/zinc/28/92/39/553289239.db2.gz WANILIRSKDQERH-OAQYLSRUSA-N 0 0 516.620 2.182 50 10 KECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3nn(-c4ccc(OC)cc4)c(=O)c4ccccc43)CC2)cc1 ZINC000009779744 553307471 /nfs/dbraw/zinc/30/74/71/553307471.db2.gz RYIBVPRBJPFGGH-UHFFFAOYSA-N 0 0 527.581 2.482 50 10 KECARN Cc1cc(C(=O)OCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(C)n1-c1ccccc1 ZINC000012526651 553384370 /nfs/dbraw/zinc/38/43/70/553384370.db2.gz QQHSNYMMSFEOIK-UHFFFAOYSA-N 0 0 501.543 2.394 50 10 KECARN COc1ccc(N2CCN(C(=O)COC(=O)c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC3)CC2)cc1 ZINC000012528380 553384349 /nfs/dbraw/zinc/38/43/49/553384349.db2.gz DGKVPVBCRGDFAU-UHFFFAOYSA-N 0 0 530.647 2.051 50 10 KECARN CCNc1nc2nnc(SCC(=O)Nc3ccc(C)c(S(=O)(=O)N(CC)CC)c3)n2c(NCC)n1 ZINC000012619210 553403348 /nfs/dbraw/zinc/40/33/48/553403348.db2.gz BFRQJFYWYLUVAL-UHFFFAOYSA-N 0 0 521.673 2.453 50 10 KECARN O=C(COC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000012657559 553410737 /nfs/dbraw/zinc/41/07/37/553410737.db2.gz LSMQGWQRQGYBNN-UHFFFAOYSA-N 0 0 517.450 2.105 50 10 KECARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O)Nc1ccccc1 ZINC000013122660 553449452 /nfs/dbraw/zinc/44/94/52/553449452.db2.gz GVMLZOXOXMBDNT-MVZUJROASA-N 0 0 513.622 2.430 50 10 KECARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)C1=O)Nc1ccccc1 ZINC000013122661 553449517 /nfs/dbraw/zinc/44/95/17/553449517.db2.gz GVMLZOXOXMBDNT-DNTCVELPSA-N 0 0 513.622 2.430 50 10 KECARN CCOCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000013564082 553472047 /nfs/dbraw/zinc/47/20/47/553472047.db2.gz RXIHOQWBNRZFOI-ZPHPHTNESA-N 0 0 517.677 2.457 50 10 KECARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCc3cc(=O)oc4cc(O)c(O)cc34)n2N)c1 ZINC000014358839 553513193 /nfs/dbraw/zinc/51/31/93/553513193.db2.gz WFCZWBNYCYCRIL-UHFFFAOYSA-N 0 0 517.589 2.499 50 10 KECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015240855 553530237 /nfs/dbraw/zinc/53/02/37/553530237.db2.gz XTRNLSPMBZZUTE-WCLQXYBISA-N 0 0 506.296 2.286 50 10 KECARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1O ZINC000015305322 553531353 /nfs/dbraw/zinc/53/13/53/553531353.db2.gz VLWRXMRSGQKWDZ-ZDQHKECQSA-N 0 0 513.572 2.386 50 10 KECARN COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(I)c1O ZINC000015723961 1066426490 /nfs/dbraw/zinc/42/64/90/1066426490.db2.gz RXMDDGWEFOSMMF-AUWJEWJLSA-N 0 0 513.313 2.459 50 10 KECARN Cc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000015913845 553542230 /nfs/dbraw/zinc/54/22/30/553542230.db2.gz WOIDODDHGHTBJI-FGZHOGPDSA-N 0 0 511.600 2.249 50 10 KECARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1 ZINC000015933828 553542442 /nfs/dbraw/zinc/54/24/42/553542442.db2.gz DAKDJSMVEJGCER-XGMUFTHNSA-N 0 0 504.571 2.384 50 10 KECARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)cc3)C(=N)N21 ZINC000015934963 553542862 /nfs/dbraw/zinc/54/28/62/553542862.db2.gz BGXOTYGYVVIYAI-PSPCYXPKSA-N 0 0 504.571 2.466 50 10 KECARN Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1 ZINC000015935562 553542865 /nfs/dbraw/zinc/54/28/65/553542865.db2.gz JZBZKOUPTFIMJA-SUIAZJLOSA-N 0 0 504.571 2.384 50 10 KECARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)cc3)C2=N)S1 ZINC000015936877 553543058 /nfs/dbraw/zinc/54/30/58/553543058.db2.gz QBZQCXGJNIPMOE-PZNVHLGOSA-N 0 0 504.571 2.466 50 10 KECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000016700152 553574287 /nfs/dbraw/zinc/57/42/87/553574287.db2.gz HSFVZZHUJIHUQN-LYRGBEMXSA-N 0 0 521.595 2.408 50 10 KECARN COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(N(C)C)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)c(OC)c1 ZINC000016700154 553574260 /nfs/dbraw/zinc/57/42/60/553574260.db2.gz HSFVZZHUJIHUQN-JGTYQCAFSA-N 0 0 521.595 2.408 50 10 KECARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N([C@@H]4CCS(=O)(=O)C4)C3=O)C2=O)cc1 ZINC000017595966 553598780 /nfs/dbraw/zinc/59/87/80/553598780.db2.gz BHGGNGNGWWGHHE-MSVBSMQLSA-N 0 0 543.648 2.439 50 10 KECARN COc1ccc(NC(=O)CN2c3ccccc3/C(=C3/SC(=S)N([C@H]4CCS(=O)(=O)C4)C3=O)C2=O)cc1 ZINC000017595969 553598756 /nfs/dbraw/zinc/59/87/56/553598756.db2.gz BHGGNGNGWWGHHE-ANNUQZOISA-N 0 0 543.648 2.439 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000017596044 553598773 /nfs/dbraw/zinc/59/87/73/553598773.db2.gz QPSIAEPAQYOOPE-LGDQRBRTSA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000017596046 553598806 /nfs/dbraw/zinc/59/88/06/553598806.db2.gz QPSIAEPAQYOOPE-MFIFFDOXSA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000017596048 553598757 /nfs/dbraw/zinc/59/87/57/553598757.db2.gz QXTSSRWHFBTBAF-PGLQMZEQSA-N 0 0 543.671 2.118 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000017596051 553598743 /nfs/dbraw/zinc/59/87/43/553598743.db2.gz QXTSSRWHFBTBAF-RMFUMNGISA-N 0 0 543.671 2.118 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000017596054 553598759 /nfs/dbraw/zinc/59/87/59/553598759.db2.gz UVOSUWLLKRUOTH-LFXZBHHUSA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@@H](C)CC)C1=O ZINC000017596056 553598794 /nfs/dbraw/zinc/59/87/94/553598794.db2.gz UVOSUWLLKRUOTH-OVGQPCSFSA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000017596060 553598772 /nfs/dbraw/zinc/59/87/72/553598772.db2.gz XFSWQDMQTVRYQO-PBXDPIQXSA-N 0 0 543.671 2.118 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CC(C)C)C1=O ZINC000017596062 553598789 /nfs/dbraw/zinc/59/87/89/553598789.db2.gz XFSWQDMQTVRYQO-LVSMMTLPSA-N 0 0 543.671 2.118 50 10 KECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC(=S)N1CCc1ccccc1 ZINC000019708542 553615808 /nfs/dbraw/zinc/61/58/08/553615808.db2.gz LASMYIXGMIDWCG-UZYVYHOESA-N 0 0 521.668 2.253 50 10 KECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC(=S)N1Cc1ccccc1 ZINC000019939158 553638116 /nfs/dbraw/zinc/63/81/16/553638116.db2.gz OCOHRLCGGJNHKZ-SILNSSARSA-N 0 0 507.641 2.210 50 10 KECARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(=O)n2c1 ZINC000020065382 553675320 /nfs/dbraw/zinc/67/53/20/553675320.db2.gz CPHOZEKCALFWJS-UYRXBGFRSA-N 0 0 511.629 2.112 50 10 KECARN CCOCCCN1C(=O)/C(=C/c2c(NCCN3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020065484 553675491 /nfs/dbraw/zinc/67/54/91/553675491.db2.gz FYXQIDXXVFODNT-VLGSPTGOSA-N 0 0 503.650 2.066 50 10 KECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccco4)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000020080493 553678812 /nfs/dbraw/zinc/67/88/12/553678812.db2.gz XIIHZVPPXHBHEF-RGEXLXHISA-N 0 0 511.629 2.112 50 10 KECARN COCCCN1C(=O)/C(=C/c2c(NCCCN3CCOCC3)nc3ccccn3c2=O)SC1=S ZINC000020101052 553686817 /nfs/dbraw/zinc/68/68/17/553686817.db2.gz YXXCMONWLCQQFS-VLGSPTGOSA-N 0 0 503.650 2.066 50 10 KECARN Cc1ccc2nc(N3CCN(CCO)CC3)c(/C=C3\SC(=S)N(CCC(C)C)C3=O)c(=O)n2c1 ZINC000020103374 553687923 /nfs/dbraw/zinc/68/79/23/553687923.db2.gz WUXYTSKPCIWUTQ-RGEXLXHISA-N 0 0 501.678 2.365 50 10 KECARN COc1ccc(N2CCN(C(=O)CCNC(=O)Cn3cnc4sc5c(c4c3=O)CCCC5)CC2)cc1 ZINC000020103584 553687845 /nfs/dbraw/zinc/68/78/45/553687845.db2.gz YLOORXOGSIYMEJ-UHFFFAOYSA-N 0 0 509.632 2.201 50 10 KECARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)CC(C)C)ccc1OS(C)(=O)=O ZINC000020207074 553608089 /nfs/dbraw/zinc/60/80/89/553608089.db2.gz GUUDXSFWELYSDZ-TUQWILOLSA-N 0 0 514.607 2.071 50 10 KECARN CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC(C)C)SC3=NC2=O)ccc1OS(C)(=O)=O ZINC000020208698 553609594 /nfs/dbraw/zinc/60/95/94/553609594.db2.gz ZYFRYEZHJLIRQY-HOMCDIFHSA-N 0 0 514.607 2.071 50 10 KECARN CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OS(C)(=O)=O)c(Cl)c3)C2=N)S1 ZINC000020208744 553609599 /nfs/dbraw/zinc/60/95/99/553609599.db2.gz YNLKRKKZSCAVJB-KCKSZYKISA-N 0 0 504.999 2.326 50 10 KECARN COc1ccc(N2CCN(C(=O)Nc3snnc3C(=O)N3CCN(c4ccccn4)CC3)CC2)cc1 ZINC000025183990 553805849 /nfs/dbraw/zinc/80/58/49/553805849.db2.gz ZTWPFAREAKPSCE-UHFFFAOYSA-N 0 0 508.608 2.258 50 10 KECARN COCCCN1C(=O)/C(=C\c2c(NCCCN3CCOCC3)nc3c(C)cccn3c2=O)SC1=S ZINC000027017856 553823421 /nfs/dbraw/zinc/82/34/21/553823421.db2.gz PDPXDKOZRHDRQH-KNTRCKAVSA-N 0 0 517.677 2.375 50 10 KECARN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=CNCCN1CCN(C(=S)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000029748057 553849561 /nfs/dbraw/zinc/84/95/61/553849561.db2.gz ADSVAPJSHCYCTI-NKFKGCMQSA-N 0 0 573.720 2.464 50 10 KECARN O=C(NC[C@@]1(N2CCOCC2)CCSC1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032915036 553876406 /nfs/dbraw/zinc/87/64/06/553876406.db2.gz MBOGXINLTZAJLM-QFIPXVFZSA-N 0 0 522.605 2.039 50 10 KECARN O=C(NC[C@]1(N2CCOCC2)CCSC1)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032915039 553876516 /nfs/dbraw/zinc/87/65/16/553876516.db2.gz MBOGXINLTZAJLM-JOCHJYFZSA-N 0 0 522.605 2.039 50 10 KECARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)CO5)CC3)CC2)cc1 ZINC000032958626 553881670 /nfs/dbraw/zinc/88/16/70/553881670.db2.gz JCYVCGNTLNUVSV-UHFFFAOYSA-N 0 0 528.631 2.084 50 10 KECARN CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)cc1 ZINC000032958844 553881767 /nfs/dbraw/zinc/88/17/67/553881767.db2.gz WMUTYRNIDIGSNX-UHFFFAOYSA-N 0 0 507.012 2.454 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)CO5)C3)CC2)cc1 ZINC000035378904 554046306 /nfs/dbraw/zinc/04/63/06/554046306.db2.gz NNRNTYPKAISUDF-IBGZPJMESA-N 0 0 528.631 2.084 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)CO5)C3)CC2)cc1 ZINC000035378905 554046322 /nfs/dbraw/zinc/04/63/22/554046322.db2.gz NNRNTYPKAISUDF-LJQANCHMSA-N 0 0 528.631 2.084 50 10 KECARN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@H](C)C(=O)N2 ZINC000035379222 554046811 /nfs/dbraw/zinc/04/68/11/554046811.db2.gz ZUHCTHGBOJZBLM-MJGOQNOKSA-N 0 0 500.621 2.498 50 10 KECARN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@H](C)C(=O)N2 ZINC000035379223 554046984 /nfs/dbraw/zinc/04/69/84/554046984.db2.gz ZUHCTHGBOJZBLM-IEBWSBKVSA-N 0 0 500.621 2.498 50 10 KECARN COc1ccc(N2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)CCc5ccccc5)CC4)n3)CC2)cc1 ZINC000035926448 554099623 /nfs/dbraw/zinc/09/96/23/554099623.db2.gz PIFQUXYBXXRVGW-UHFFFAOYSA-N 0 0 516.646 2.382 50 10 KECARN COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(Cl)cc1 ZINC000035962889 554111018 /nfs/dbraw/zinc/11/10/18/554111018.db2.gz FEBPSJGJKYQKDK-QHCPKHFHSA-N 0 0 502.015 2.163 50 10 KECARN COCC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000035962891 554110982 /nfs/dbraw/zinc/11/09/82/554110982.db2.gz FEBPSJGJKYQKDK-HSZRJFAPSA-N 0 0 502.015 2.163 50 10 KECARN COc1ccccc1[C@@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)C ZINC000035963537 554111763 /nfs/dbraw/zinc/11/17/63/554111763.db2.gz UOTUKPLAJOBAAD-DEOSSOPVSA-N 0 0 510.639 2.464 50 10 KECARN COc1ccccc1[C@H]1CC(c2cccn2C)=NN1C(=O)CN(CCN1CCOCC1)C(=O)NC(C)C ZINC000035963539 554111760 /nfs/dbraw/zinc/11/17/60/554111760.db2.gz UOTUKPLAJOBAAD-XMMPIXPASA-N 0 0 510.639 2.464 50 10 KECARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccccc1OC ZINC000035963541 554111777 /nfs/dbraw/zinc/11/17/77/554111777.db2.gz BBDWDLDFWRWVTI-DEOSSOPVSA-N 0 0 510.639 2.465 50 10 KECARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccccc1OC ZINC000035963543 554111773 /nfs/dbraw/zinc/11/17/73/554111773.db2.gz BBDWDLDFWRWVTI-XMMPIXPASA-N 0 0 510.639 2.465 50 10 KECARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc2c(c1)OCO2 ZINC000035963576 554112087 /nfs/dbraw/zinc/11/20/87/554112087.db2.gz DPTXEOFTWURQLS-QHCPKHFHSA-N 0 0 524.622 2.184 50 10 KECARN CC(C)NC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000035963580 554111998 /nfs/dbraw/zinc/11/19/98/554111998.db2.gz DPTXEOFTWURQLS-HSZRJFAPSA-N 0 0 524.622 2.184 50 10 KECARN COc1ccc([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1 ZINC000035963994 554112269 /nfs/dbraw/zinc/11/22/69/554112269.db2.gz AZBLBUVEKXHXHE-VWLOTQADSA-N 0 0 510.639 2.464 50 10 KECARN COc1ccc([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)cc1 ZINC000035963996 554112287 /nfs/dbraw/zinc/11/22/87/554112287.db2.gz AZBLBUVEKXHXHE-RUZDIDTESA-N 0 0 510.639 2.464 50 10 KECARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1ccc(OC)cc1 ZINC000035963998 554112262 /nfs/dbraw/zinc/11/22/62/554112262.db2.gz XVDXFPDLPGBMOM-VWLOTQADSA-N 0 0 510.639 2.465 50 10 KECARN CCCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1ccc(OC)cc1 ZINC000035964000 554112244 /nfs/dbraw/zinc/11/22/44/554112244.db2.gz XVDXFPDLPGBMOM-RUZDIDTESA-N 0 0 510.639 2.465 50 10 KECARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@H]1c1cc(OC)ccc1OC ZINC000035964065 554112309 /nfs/dbraw/zinc/11/23/09/554112309.db2.gz JQRJIVLRQNWQGN-DEOSSOPVSA-N 0 0 526.638 2.084 50 10 KECARN CCNC(=O)N(CCN1CCOCC1)CC(=O)N1N=C(c2cccn2C)C[C@@H]1c1cc(OC)ccc1OC ZINC000035964067 554112289 /nfs/dbraw/zinc/11/22/89/554112289.db2.gz JQRJIVLRQNWQGN-XMMPIXPASA-N 0 0 526.638 2.084 50 10 KECARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C(=N)N21 ZINC000038148322 554270565 /nfs/dbraw/zinc/27/05/65/554270565.db2.gz BULPGIOVRUGTLT-AXPJIBDUSA-N 0 0 534.597 2.474 50 10 KECARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000038148323 554270525 /nfs/dbraw/zinc/27/05/25/554270525.db2.gz IHPOLFVNLXYYMN-VRENQZFPSA-N 0 0 520.570 2.084 50 10 KECARN COc1cc(/C=C2\C(=N)N3N=C(S(C)(=O)=O)SC3=NC2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000038148324 554270534 /nfs/dbraw/zinc/27/05/34/554270534.db2.gz HXFMDZSREZEIBE-BXODQFHZSA-N 0 0 534.597 2.393 50 10 KECARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000038148325 554270568 /nfs/dbraw/zinc/27/05/68/554270568.db2.gz PFOZEPVEGHHPNC-QBILMKHKSA-N 0 0 520.570 2.084 50 10 KECARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000038148326 554270562 /nfs/dbraw/zinc/27/05/62/554270562.db2.gz ISTFSEGJCZKEQR-HUHIGAQKSA-N 0 0 534.597 2.393 50 10 KECARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(C)(=O)=O)ccc1OS(=O)(=O)c1ccccc1 ZINC000038148327 554270497 /nfs/dbraw/zinc/27/04/97/554270497.db2.gz IBPXOSLBQOUYTP-AXPJIBDUSA-N 0 0 534.597 2.474 50 10 KECARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccccc4)c(OC)c3)C2=N)S1 ZINC000038148329 554270560 /nfs/dbraw/zinc/27/05/60/554270560.db2.gz OIRRLIDTIFSHMI-AZAZKDLZSA-N 0 0 534.597 2.474 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000038151025 554271493 /nfs/dbraw/zinc/27/14/93/554271493.db2.gz QPSIAEPAQYOOPE-HVVZCKNESA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000038151026 554271695 /nfs/dbraw/zinc/27/16/95/554271695.db2.gz UVOSUWLLKRUOTH-VZKYXMTBSA-N 0 0 543.671 2.261 50 10 KECARN COCCN(C(=O)COC(=O)c1cc(C)n(-c2ccccc2)c1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000038152373 554272845 /nfs/dbraw/zinc/27/28/45/554272845.db2.gz YFUBTKWYGSMGHO-UHFFFAOYSA-N 0 0 545.596 2.411 50 10 KECARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c(C)noc4/C=C/N(C)C)CC3)CC2)cc1 ZINC000049539835 554323406 /nfs/dbraw/zinc/32/34/06/554323406.db2.gz TWKJNAWVNZOIOF-VAWYXSNFSA-N 0 0 517.652 2.273 50 10 KECARN COCCOc1ccc(N2CC[NH+](CCn3ncc4c5nc(-c6ccco6)nn5c(N)nc43)CC2)cc1 ZINC000053006885 554329804 /nfs/dbraw/zinc/32/98/04/554329804.db2.gz DTYWJKSSUANMHD-UHFFFAOYSA-N 0 0 503.567 2.164 50 10 investigational KECARN COc1ccc(N2CCN([C@@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946075 554351369 /nfs/dbraw/zinc/35/13/69/554351369.db2.gz RGJDHAXABFGDHM-QFIPXVFZSA-N 0 0 506.559 2.313 50 10 KECARN COc1ccc(N2CCN([C@H](CNC(=O)C(=O)NCc3ccc4c(c3)OCO4)c3ccco3)CC2)cc1 ZINC000056946076 554351453 /nfs/dbraw/zinc/35/14/53/554351453.db2.gz RGJDHAXABFGDHM-JOCHJYFZSA-N 0 0 506.559 2.313 50 10 KECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccc(Cl)cc3)CC2)cc1 ZINC000057010852 554351603 /nfs/dbraw/zinc/35/16/03/554351603.db2.gz DMJXTYMMAWMDRV-UHFFFAOYSA-N 0 0 509.010 2.466 50 10 KECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cc(C)ccc3C)CC2)cc1 ZINC000057010875 554351630 /nfs/dbraw/zinc/35/16/30/554351630.db2.gz DQMGGBADWPZIAX-UHFFFAOYSA-N 0 0 502.619 2.430 50 10 KECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Cl)c3)CC2)cc1 ZINC000057010913 554351638 /nfs/dbraw/zinc/35/16/38/554351638.db2.gz DNVIASQCOBUSPT-UHFFFAOYSA-N 0 0 509.010 2.466 50 10 KECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3CCCc3ccccc3)CC2)cc1 ZINC000057010976 554351914 /nfs/dbraw/zinc/35/19/14/554351914.db2.gz OLDHDAKUBOXGBH-UHFFFAOYSA-N 0 0 502.619 2.397 50 10 KECARN COc1ccc(N2CCN(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3Cl)CC2)cc1 ZINC000057129033 554352809 /nfs/dbraw/zinc/35/28/09/554352809.db2.gz GPKKCNOGMPCITH-UHFFFAOYSA-N 0 0 509.010 2.466 50 10 KECARN COc1ccc(N2CCN(CCNC(=O)c3ccc4c(c3)[nH]c(=O)n(CCc3ccccc3)c4=O)CC2)cc1 ZINC000063439870 554508886 /nfs/dbraw/zinc/50/88/86/554508886.db2.gz RKIJYECUHXQWGX-UHFFFAOYSA-N 0 0 527.625 2.493 50 10 KECARN COc1ccc(N2CCN(C(=O)CN3N=C(c4nc(-c5ccc6c(c5)OCO6)no4)CCC3=O)CC2)cc1 ZINC000072329740 553648982 /nfs/dbraw/zinc/64/89/82/553648982.db2.gz RPAXOFQEFDAYQP-UHFFFAOYSA-N 0 0 518.530 2.149 50 10 KECARN COc1c(O)c(CN2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192263 553668308 /nfs/dbraw/zinc/66/83/08/553668308.db2.gz KKTNUFPLDSDJOK-DRRFCDCWSA-N 0 0 627.090 2.360 50 10 biogenic KECARN COc1c(O)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000079192267 553668423 /nfs/dbraw/zinc/66/84/23/553668423.db2.gz KKTNUFPLDSDJOK-HYEHNNCJSA-N 0 0 627.090 2.360 50 10 biogenic KECARN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000097946195 553777441 /nfs/dbraw/zinc/77/74/41/553777441.db2.gz YXXWZQKKTRNZCM-HMAPJEAMSA-N 0 0 565.677 2.247 50 10 KECARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)C1=O)NCCc1ccccc1 ZINC000097946553 553780310 /nfs/dbraw/zinc/78/03/10/553780310.db2.gz PERCXBFOORIJMH-KTVWJZFRSA-N 0 0 541.676 2.151 50 10 KECARN O=C(CN1c2ccccc2/C(=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)C1=O)NCCc1ccccc1 ZINC000097946554 553780220 /nfs/dbraw/zinc/78/02/20/553780220.db2.gz PERCXBFOORIJMH-NFFVOIMASA-N 0 0 541.676 2.151 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000097957646 553847086 /nfs/dbraw/zinc/84/70/86/553847086.db2.gz RFVYIJFSMHHNGW-HZQOKBKYSA-N 0 0 563.661 2.354 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O ZINC000097957647 553847089 /nfs/dbraw/zinc/84/70/89/553847089.db2.gz RFVYIJFSMHHNGW-QIYXJHPLSA-N 0 0 563.661 2.354 50 10 KECARN CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1ccc(CNC(=O)C(=O)Nc2ccc(C(=O)OCC)cc2)o1 ZINC000097959134 553861144 /nfs/dbraw/zinc/86/11/44/553861144.db2.gz WSRKHGCYKYRYJY-JCMHNJIXSA-N 0 0 553.568 2.420 50 10 KECARN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)Nc1cc(S(=O)(=O)N(C)C)ccc1C ZINC000097981357 553993504 /nfs/dbraw/zinc/99/35/04/553993504.db2.gz LXCBMFSBFMDFQX-UHFFFAOYSA-N 0 0 544.681 2.498 50 10 KECARN COCCN(C(=O)COC(=O)c1ccc(-n2c(C)ccc2C)cc1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000097982512 554003137 /nfs/dbraw/zinc/00/31/37/554003137.db2.gz XWNRTRJLXZDALO-UHFFFAOYSA-N 0 0 545.596 2.411 50 10 KECARN COc1ccc(CC(=O)N2CCN(CCNC=C3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3C)CC2)cc1OC ZINC000100306559 554294881 /nfs/dbraw/zinc/29/48/81/554294881.db2.gz IYLWIWZDJXCODT-PTGBLXJZSA-N 0 0 536.589 2.195 50 10 KECARN COc1cc(/C=C2/SC(=S)N(C)C2=O)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000100310279 554300297 /nfs/dbraw/zinc/30/02/97/554300297.db2.gz DLGMNPJRXJXFEE-NBVRZTHBSA-N 0 0 530.632 2.177 50 10 KECARN COc1cc(C(=O)N2CCN(CCNC=C3C(=O)N(c4ccc([N+](=O)[O-])cc4)N=C3C)CC2)cc(OC)c1OC ZINC000100317094 554303381 /nfs/dbraw/zinc/30/33/81/554303381.db2.gz JHMZRRFVYOFOGL-OQKWZONESA-N 0 0 552.588 2.275 50 10 KECARN CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000100830266 554482569 /nfs/dbraw/zinc/48/25/69/554482569.db2.gz QPFVBLLKFIZPHU-KMTKGMGQSA-N 0 0 543.671 2.262 50 10 KECARN CCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000100830268 554482614 /nfs/dbraw/zinc/48/26/14/554482614.db2.gz QPFVBLLKFIZPHU-ZCWPUFOUSA-N 0 0 543.671 2.262 50 10 KECARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100837627 554484375 /nfs/dbraw/zinc/48/43/75/554484375.db2.gz JMHKEMYOHAWWGF-SKQHNDAPSA-N 0 0 543.671 2.344 50 10 KECARN CCCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100837630 554484297 /nfs/dbraw/zinc/48/42/97/554484297.db2.gz JMHKEMYOHAWWGF-OLCHLOJWSA-N 0 0 543.671 2.344 50 10 KECARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000100843983 554490594 /nfs/dbraw/zinc/49/05/94/554490594.db2.gz FJDOHGHBBLXRID-XIDKLXSXSA-N 0 0 543.671 2.262 50 10 KECARN CCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000100843987 554490585 /nfs/dbraw/zinc/49/05/85/554490585.db2.gz FJDOHGHBBLXRID-GFWHJHDHSA-N 0 0 543.671 2.262 50 10 KECARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000100853496 554493090 /nfs/dbraw/zinc/49/30/90/554493090.db2.gz TTYXVFNVYCRILX-GFWHJHDHSA-N 0 0 541.655 2.096 50 10 KECARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCCC2)C1=O ZINC000100853500 554493129 /nfs/dbraw/zinc/49/31/29/554493129.db2.gz TTYXVFNVYCRILX-XIDKLXSXSA-N 0 0 541.655 2.096 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100858212 554493962 /nfs/dbraw/zinc/49/39/62/554493962.db2.gz NAEZCFFYAFEXNM-GFWHJHDHSA-N 0 0 543.671 2.200 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100858213 554493991 /nfs/dbraw/zinc/49/39/91/554493991.db2.gz NAEZCFFYAFEXNM-XIDKLXSXSA-N 0 0 543.671 2.200 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OCC)SC1=S ZINC000100860528 554495198 /nfs/dbraw/zinc/49/51/98/554495198.db2.gz LAGMZSIYOUQEDZ-SKQHNDAPSA-N 0 0 543.671 2.344 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCNC(=O)[C@H]2CC(=O)OCC)SC1=S ZINC000100860531 554495190 /nfs/dbraw/zinc/49/51/90/554495190.db2.gz LAGMZSIYOUQEDZ-OLCHLOJWSA-N 0 0 543.671 2.344 50 10 KECARN COc1ccc(CN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000100861784 554495828 /nfs/dbraw/zinc/49/58/28/554495828.db2.gz AEMOMELFPUSMBX-PGMHBOJBSA-N 0 0 537.667 2.219 50 10 KECARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100861867 554495805 /nfs/dbraw/zinc/49/58/05/554495805.db2.gz FVWOVSOROZAGDJ-KMTKGMGQSA-N 0 0 543.671 2.118 50 10 KECARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100861870 554495794 /nfs/dbraw/zinc/49/57/94/554495794.db2.gz FVWOVSOROZAGDJ-ZCWPUFOUSA-N 0 0 543.671 2.118 50 10 KECARN O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CCO)CC2)SC(=S)N1Cc1ccc(F)cc1 ZINC000100862017 554496151 /nfs/dbraw/zinc/49/61/51/554496151.db2.gz SXELVTCNZUFTSR-HKWRFOASSA-N 0 0 525.631 2.349 50 10 KECARN COc1ccc(CCN2C(=O)/C(=C/c3c(=O)n4ccccc4nc3N3CCN(CCO)CC3)SC2=S)cc1 ZINC000100863385 554496476 /nfs/dbraw/zinc/49/64/76/554496476.db2.gz CKSAKBWLHGTSFK-PYCFMQQDSA-N 0 0 551.694 2.261 50 10 KECARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)CC1 ZINC000100863848 554496557 /nfs/dbraw/zinc/49/65/57/554496557.db2.gz OUEYXIXASMIOJM-IYWFSZBXSA-N 0 0 529.644 2.353 50 10 KECARN CCOC(=O)N1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)CC1 ZINC000100863850 554496502 /nfs/dbraw/zinc/49/65/02/554496502.db2.gz OUEYXIXASMIOJM-VVZNPABPSA-N 0 0 529.644 2.353 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100871279 554498712 /nfs/dbraw/zinc/49/87/12/554498712.db2.gz BTSFSKCXRNBBMS-KMTKGMGQSA-N 0 0 543.671 2.262 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100871280 554498770 /nfs/dbraw/zinc/49/87/70/554498770.db2.gz BTSFSKCXRNBBMS-ZCWPUFOUSA-N 0 0 543.671 2.262 50 10 KECARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100871284 554498750 /nfs/dbraw/zinc/49/87/50/554498750.db2.gz AHCXABPDIVXYMZ-PBXDPIQXSA-N 0 0 543.671 2.118 50 10 KECARN COC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCC(C)C)C1=O ZINC000100871286 554498772 /nfs/dbraw/zinc/49/87/72/554498772.db2.gz AHCXABPDIVXYMZ-LVSMMTLPSA-N 0 0 543.671 2.118 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000100887312 554509082 /nfs/dbraw/zinc/50/90/82/554509082.db2.gz XALXBPNMEREDNI-GFWHJHDHSA-N 0 0 541.655 2.096 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000100887316 554509051 /nfs/dbraw/zinc/50/90/51/554509051.db2.gz XALXBPNMEREDNI-XIDKLXSXSA-N 0 0 541.655 2.096 50 10 KECARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000100891813 554512288 /nfs/dbraw/zinc/51/22/88/554512288.db2.gz LKRSVTNQKHKUDH-KMTKGMGQSA-N 0 0 541.655 2.015 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@@H]2CC(=O)OC)SC1=S ZINC000100903836 554515341 /nfs/dbraw/zinc/51/53/41/554515341.db2.gz MXAHZVQGDVBNLG-XIDKLXSXSA-N 0 0 543.671 2.262 50 10 KECARN CCCCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCNC(=O)[C@H]2CC(=O)OC)SC1=S ZINC000100903840 554515308 /nfs/dbraw/zinc/51/53/08/554515308.db2.gz MXAHZVQGDVBNLG-GFWHJHDHSA-N 0 0 543.671 2.262 50 10 KECARN COC(=O)C[C@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(C2CCCC2)C1=O ZINC000100928036 554525378 /nfs/dbraw/zinc/52/53/78/554525378.db2.gz KTLKZMMXUYUBOH-PBXDPIQXSA-N 0 0 541.655 2.015 50 10 KECARN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(Cc4ccc5c(c4)OCO5)C3=O)c(N3CCN(CCO)CC3)nc12 ZINC000101128796 554647065 /nfs/dbraw/zinc/64/70/65/554647065.db2.gz YXXWZQKKTRNZCM-HYARGMPZSA-N 0 0 565.677 2.247 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000101129171 554647851 /nfs/dbraw/zinc/64/78/51/554647851.db2.gz RFVYIJFSMHHNGW-YFQSIASUSA-N 0 0 563.661 2.354 50 10 KECARN CCOC(=O)C[C@H]1C(=O)NCCN1c1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(Cc2ccccc2)C1=O ZINC000101129173 554647856 /nfs/dbraw/zinc/64/78/56/554647856.db2.gz RFVYIJFSMHHNGW-XPFMCRKWSA-N 0 0 563.661 2.354 50 10 KECARN NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C[C@@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1 ZINC000101174802 554662670 /nfs/dbraw/zinc/66/26/70/554662670.db2.gz YCOIMCQXOSPYSG-WTLFBXFSSA-N 0 0 570.674 2.248 50 10 KECARN NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C[C@H](N3C(=O)/C(=C/C=C/c4ccccc4)SC3=S)C2=O)cc1 ZINC000101174806 554662673 /nfs/dbraw/zinc/66/26/73/554662673.db2.gz YCOIMCQXOSPYSG-FGCIGMJBSA-N 0 0 570.674 2.248 50 10 KECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3nn(-c4ccc(OC)cc4OC)c(=O)c4ccccc43)CC2)cc1 ZINC000101187511 554669680 /nfs/dbraw/zinc/66/96/80/554669680.db2.gz ZFKOGVRWMPAIJO-UHFFFAOYSA-N 0 0 557.607 2.490 50 10 KECARN COc1ccc(N2CCN(C(=O)CNC(=O)c3nn(-c4ccc(OC)c(OC)c4)c(=O)c4ccccc43)CC2)cc1 ZINC000101188740 554669788 /nfs/dbraw/zinc/66/97/88/554669788.db2.gz UTLNVLYIGULDGO-UHFFFAOYSA-N 0 0 557.607 2.490 50 10 KECARN COc1ccc(OC)c([C@@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)c1 ZINC000101284111 554705517 /nfs/dbraw/zinc/70/55/17/554705517.db2.gz HAEKJECXYXGEFM-VWLOTQADSA-N 0 0 540.665 2.472 50 10 KECARN COc1ccc(OC)c([C@H]2CC(c3cccn3C)=NN2C(=O)CN(CCN2CCOCC2)C(=O)NC(C)C)c1 ZINC000101284113 554705510 /nfs/dbraw/zinc/70/55/10/554705510.db2.gz HAEKJECXYXGEFM-RUZDIDTESA-N 0 0 540.665 2.472 50 10 KECARN COc1ccc(N2CCN(C(=O)Cn3c4c5ccccc5oc4c(=O)n(CC(=O)NC4CCCC4)c3=O)CC2)cc1 ZINC000101354060 554739153 /nfs/dbraw/zinc/73/91/53/554739153.db2.gz LPKJOJSMQBXLBU-UHFFFAOYSA-N 0 0 559.623 2.326 50 10 KECARN O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000101391599 554754931 /nfs/dbraw/zinc/75/49/31/554754931.db2.gz JVAFDVXUNQGRSG-WRNJSPSRSA-N 0 0 542.386 2.002 50 10 KECARN O=C1Nc2ccc(Br)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000101391602 554754944 /nfs/dbraw/zinc/75/49/44/554754944.db2.gz JVAFDVXUNQGRSG-QJERTUCVSA-N 0 0 542.386 2.002 50 10 KECARN COc1ccc(S(=O)(=O)Oc2ccc(/C=C3/C(=N)N4C(=NC3=O)SN=C4S(C)(=O)=O)cc2)cc1 ZINC000101394182 554756709 /nfs/dbraw/zinc/75/67/09/554756709.db2.gz WYYWGWPMGZIXON-XGMUFTHNSA-N 0 0 520.570 2.084 50 10 KECARN CCS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(OS(=O)(=O)c4ccc(OC)cc4)cc3)C(=N)N21 ZINC000101395343 554757434 /nfs/dbraw/zinc/75/74/34/554757434.db2.gz QZCCUOUOXZFXOF-SABKFZPKSA-N 0 0 534.597 2.474 50 10 KECARN COc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)cc(Cl)c1OS(C)(=O)=O ZINC000101396664 554758252 /nfs/dbraw/zinc/75/82/52/554758252.db2.gz BLIXSYGGAMNYJO-OMBXLXHOSA-N 0 0 520.998 2.087 50 10 KECARN CCOc1cc(/C=C2/C(=N)N3C(=NC2=O)SN=C3S(=O)(=O)C(C)C)cc(Cl)c1OS(C)(=O)=O ZINC000101396672 554758314 /nfs/dbraw/zinc/75/83/14/554758314.db2.gz PGVMEGUSVYTTPP-UJSOKBKESA-N 0 0 535.025 2.477 50 10 KECARN COc1ccc(S(=O)(=O)Oc2ccc(/C=C3\C(=N)N4N=C(S(C)(=O)=O)SC4=NC3=O)cc2)cc1 ZINC000101397485 554758683 /nfs/dbraw/zinc/75/86/83/554758683.db2.gz YXZMSMFLVZPQDA-SUIAZJLOSA-N 0 0 520.570 2.084 50 10 KECARN CCS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc(OS(=O)(=O)c4ccc(OC)cc4)cc3)C2=N)S1 ZINC000101398720 554759538 /nfs/dbraw/zinc/75/95/38/554759538.db2.gz XUGUPWLCEFKMOR-ACUDIFQKSA-N 0 0 534.597 2.474 50 10 KECARN CCOc1cc(/C=C2\C(=N)N3N=C(S(=O)(=O)CC)SC3=NC2=O)cc(Cl)c1OS(C)(=O)=O ZINC000101398741 554759490 /nfs/dbraw/zinc/75/94/90/554759490.db2.gz QEOINCLZMRWIID-MAKGGSPHSA-N 0 0 520.998 2.088 50 10 KECARN COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc5c(cc4Cl)NC(=O)CO5)CC3)CC2)cc1 ZINC000101623393 554810664 /nfs/dbraw/zinc/81/06/64/554810664.db2.gz ZDFBZEMRDJZGRZ-UHFFFAOYSA-N 0 0 549.049 2.429 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)[C@@H](C)O5)C3)CC2)cc1 ZINC000102217538 554898656 /nfs/dbraw/zinc/89/86/56/554898656.db2.gz UCBPDSSYNOHYNF-UXHICEINSA-N 0 0 542.658 2.473 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)[C@@H](C)O5)C3)CC2)cc1 ZINC000102217544 554898669 /nfs/dbraw/zinc/89/86/69/554898669.db2.gz UCBPDSSYNOHYNF-WOJBJXKFSA-N 0 0 542.658 2.473 50 10 KECARN O=C(NCCS(=O)(=O)N1CCc2ccccc21)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102798280 555071947 /nfs/dbraw/zinc/07/19/47/555071947.db2.gz BDDIKCQCWMTFKT-UHFFFAOYSA-N 0 0 546.583 2.224 50 10 KECARN COc1ccc(N2CCN(CCNS(=O)(=O)c3cc4c(cc3Br)CCN4C(C)=O)CC2)cc1 ZINC000102839746 555081033 /nfs/dbraw/zinc/08/10/33/555081033.db2.gz IJEKYHBFOSTELW-UHFFFAOYSA-N 0 0 537.480 2.467 50 10 KECARN NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C[C@@H](N3C(=O)/C(=C/C=C\c4ccccc4)SC3=S)C2=O)cc1 ZINC000102844952 1066385989 /nfs/dbraw/zinc/38/59/89/1066385989.db2.gz YCOIMCQXOSPYSG-WJOZPCIKSA-N 0 0 570.674 2.248 50 10 KECARN O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000102909064 555141960 /nfs/dbraw/zinc/14/19/60/555141960.db2.gz QRSLDKHNKCWSBB-UHFFFAOYSA-N 0 0 554.602 2.269 50 10 KECARN CN1CCN(S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)c2)CC1 ZINC000102911566 555142931 /nfs/dbraw/zinc/14/29/31/555142931.db2.gz KPJYNGPVYGDJQY-UHFFFAOYSA-N 0 0 547.589 2.194 50 10 KECARN COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)OCC(=O)Nc2cccc3c2C(=O)c2ccccc2C3=O)c1OC ZINC000102925553 555149758 /nfs/dbraw/zinc/14/97/58/555149758.db2.gz YGLBWSQDYJPNMN-UHFFFAOYSA-N 0 0 594.598 2.296 50 10 KECARN Cc1cc(C(=O)CN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000102995893 555195196 /nfs/dbraw/zinc/19/51/96/555195196.db2.gz WOIDODDHGHTBJI-SZPZYZBQSA-N 0 0 511.600 2.249 50 10 KECARN Cc1cc(C(=O)CN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c(C)n1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000102995896 555195453 /nfs/dbraw/zinc/19/54/53/555195453.db2.gz WOIDODDHGHTBJI-VXKWHMMOSA-N 0 0 511.600 2.249 50 10 KECARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)CNS(=O)(=O)c3ccccc3)c2C)c1 ZINC000103063277 555243993 /nfs/dbraw/zinc/24/39/93/555243993.db2.gz WPEXFZUPMAUARY-UHFFFAOYSA-N 0 0 542.566 2.372 50 10 KECARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103096840 555274345 /nfs/dbraw/zinc/27/43/45/555274345.db2.gz QYHKMZFZNCORNI-UHFFFAOYSA-N 0 0 552.536 2.418 50 10 KECARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1F)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000103096844 555274327 /nfs/dbraw/zinc/27/43/27/555274327.db2.gz SYOGVIJZVBUNDY-UHFFFAOYSA-N 0 0 552.536 2.418 50 10 KECARN COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2ccc(-n3c(C)ccc3C)cc2)c(N)n(Cc2ccccc2)c1=O ZINC000103115797 555288065 /nfs/dbraw/zinc/28/80/65/555288065.db2.gz ZPZMPECJNGUBAK-UHFFFAOYSA-N 0 0 544.564 2.261 50 10 KECARN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C(=O)COC(=O)Cn3[nH]c(=O)c4ccccc4c3=O)c2C)c1 ZINC000103129081 555297421 /nfs/dbraw/zinc/29/74/21/555297421.db2.gz SEPSXVPDZDVRFB-UHFFFAOYSA-N 0 0 547.520 2.097 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)[C@H](C)O5)C3)CC2)cc1 ZINC000106304140 571411865 /nfs/dbraw/zinc/41/18/65/571411865.db2.gz UCBPDSSYNOHYNF-VQTJNVASSA-N 0 0 542.658 2.473 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)[C@H](C)O5)C3)CC2)cc1 ZINC000106304144 571411884 /nfs/dbraw/zinc/41/18/84/571411884.db2.gz UCBPDSSYNOHYNF-PMACEKPBSA-N 0 0 542.658 2.473 50 10 KECARN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@@H](C)C(=O)N2 ZINC000106304241 571411880 /nfs/dbraw/zinc/41/18/80/571411880.db2.gz ZUHCTHGBOJZBLM-PKOBYXMFSA-N 0 0 500.621 2.498 50 10 KECARN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@@H](C)C(=O)N2 ZINC000106304245 571411916 /nfs/dbraw/zinc/41/19/16/571411916.db2.gz ZUHCTHGBOJZBLM-HKUYNNGSSA-N 0 0 500.621 2.498 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000108548774 562825471 /nfs/dbraw/zinc/82/54/71/562825471.db2.gz QPSIAEPAQYOOPE-BMQZRQAQSA-N 0 0 543.671 2.261 50 10 KECARN CCOC(=O)C[C@@H]1C(=O)NCCN1c1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N([C@H](C)CC)C1=O ZINC000108552478 562825464 /nfs/dbraw/zinc/82/54/64/562825464.db2.gz UVOSUWLLKRUOTH-GIBKEPBISA-N 0 0 543.671 2.261 50 10 KECARN O=C(CN1C(=O)/C(=C\c2ccccc2)SC1=S)NN1C(=O)C/S(=C2\C(=O)Nc3ccccc32)C1=S ZINC000109566457 571429557 /nfs/dbraw/zinc/42/95/57/571429557.db2.gz DXEGDZKRDMBXBG-MHWRWJLKSA-N 0 0 540.673 2.488 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000109603681 1066204666 /nfs/dbraw/zinc/20/46/66/1066204666.db2.gz CNXANHNZKSGQQW-YPKVGQCMSA-N 0 0 535.670 2.209 50 10 KECARN CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(N4CCN(C)CC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000109603684 1066204851 /nfs/dbraw/zinc/20/48/51/1066204851.db2.gz CNXANHNZKSGQQW-BDPRQDHOSA-N 0 0 535.670 2.209 50 10 KECARN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000150413654 571484653 /nfs/dbraw/zinc/48/46/53/571484653.db2.gz GOOFZOQDLIMARN-OWPWEUQPSA-N 0 0 714.765 2.071 50 10 KECARN COc1c(O)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622074 1066355392 /nfs/dbraw/zinc/35/53/92/1066355392.db2.gz KKTNUFPLDSDJOK-BNKUBBHSSA-N 0 0 627.090 2.360 50 10 KECARN COc1c(O)c(CN2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c2c(c1O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000170622077 1066355306 /nfs/dbraw/zinc/35/53/06/1066355306.db2.gz KKTNUFPLDSDJOK-POVCMSBFSA-N 0 0 627.090 2.360 50 10 KECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217510298 1066362899 /nfs/dbraw/zinc/36/28/99/1066362899.db2.gz XTRNLSPMBZZUTE-LHUKNYEISA-N 0 0 506.296 2.286 50 10 KECARN COc1cccc([C@@H]2[NH2+][C@](CCSC)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(NC(C)=O)cc4)C(=O)[C@H]23)c1O ZINC000245236723 572210714 /nfs/dbraw/zinc/21/07/14/572210714.db2.gz VLWRXMRSGQKWDZ-GBWYYYKWSA-N 0 0 513.572 2.386 50 10 KECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000247982062 572251276 /nfs/dbraw/zinc/25/12/76/572251276.db2.gz XTRNLSPMBZZUTE-OPOADAIRSA-N 0 0 506.296 2.286 50 10 KECARN C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000247982066 572251251 /nfs/dbraw/zinc/25/12/51/572251251.db2.gz XTRNLSPMBZZUTE-WOYCLPQFSA-N 0 0 506.296 2.286 50 10 KECARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000252672239 572277609 /nfs/dbraw/zinc/27/76/09/572277609.db2.gz PQWVYJXYDCEGSI-DEOSSOPVSA-N 0 0 522.627 2.294 50 10 KECARN CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(N4CCOCC4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000252672240 572277615 /nfs/dbraw/zinc/27/76/15/572277615.db2.gz PQWVYJXYDCEGSI-XMMPIXPASA-N 0 0 522.627 2.294 50 10 KECARN COC(=O)C[C@@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253400849 572285121 /nfs/dbraw/zinc/28/51/21/572285121.db2.gz FEGOZZSRCBJADM-PMACEKPBSA-N 0 0 559.641 2.384 50 10 KECARN COC(=O)C[C@@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253400851 572285169 /nfs/dbraw/zinc/28/51/69/572285169.db2.gz FEGOZZSRCBJADM-UXHICEINSA-N 0 0 559.641 2.384 50 10 KECARN COC(=O)C[C@H](c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253400853 572285155 /nfs/dbraw/zinc/28/51/55/572285155.db2.gz FEGOZZSRCBJADM-VQTJNVASSA-N 0 0 559.641 2.384 50 10 KECARN COC(=O)C[C@H](c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253400854 572285170 /nfs/dbraw/zinc/28/51/70/572285170.db2.gz FEGOZZSRCBJADM-WOJBJXKFSA-N 0 0 559.641 2.384 50 10 KECARN COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253411988 572287671 /nfs/dbraw/zinc/28/76/71/572287671.db2.gz PNDQETFKSYWZLI-GOSISDBHSA-N 0 0 507.543 2.402 50 10 KECARN COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000253411989 572287654 /nfs/dbraw/zinc/28/76/54/572287654.db2.gz PNDQETFKSYWZLI-SFHVURJKSA-N 0 0 507.543 2.402 50 10 KECARN COC(=O)C[C@@H](c1cnn2cccnc12)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412025 572287667 /nfs/dbraw/zinc/28/76/67/572287667.db2.gz PRHPVWMMRAJJHE-NRFANRHFSA-N 0 0 519.558 2.414 50 10 KECARN COC(=O)C[C@H](c1cnn2cccnc12)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253412026 572287630 /nfs/dbraw/zinc/28/76/30/572287630.db2.gz PRHPVWMMRAJJHE-OAQYLSRUSA-N 0 0 519.558 2.414 50 10 KECARN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487193 572290287 /nfs/dbraw/zinc/29/02/87/572290287.db2.gz GOOFZOQDLIMARN-NFKWAUNYSA-N 0 0 714.765 2.071 50 10 KECARN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487194 572290329 /nfs/dbraw/zinc/29/03/29/572290329.db2.gz GOOFZOQDLIMARN-OWDRAJCWSA-N 0 0 714.765 2.071 50 10 KECARN CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@@H](O)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC(C)(C)C ZINC000253487195 572290370 /nfs/dbraw/zinc/29/03/70/572290370.db2.gz GOOFZOQDLIMARN-WKWDHYKZSA-N 0 0 714.765 2.071 50 10 KECARN O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c([O-])c12 ZINC000253499751 572293938 /nfs/dbraw/zinc/29/39/38/572293938.db2.gz ZKPRSFXPAYNIJS-QMZIYNLUSA-N 0 0 626.703 2.022 50 10 KECARN O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c([O-])c12 ZINC000253499752 572293888 /nfs/dbraw/zinc/29/38/88/572293888.db2.gz ZKPRSFXPAYNIJS-RKFLPCAWSA-N 0 0 626.703 2.022 50 10 KECARN N#CC(C(=O)N1CCOCC1)=c1sc(=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000254306508 1066422034 /nfs/dbraw/zinc/42/20/34/1066422034.db2.gz AAZITEOSCNYCJP-UHFFFAOYSA-N 0 0 545.621 2.159 50 10 KECARN NS(=O)(=O)c1ccc(NC(=O)CCN2C(=O)C[C@H](N3C(=O)/C(=C/C=C\c4ccccc4)SC3=S)C2=O)cc1 ZINC000254435135 1066422662 /nfs/dbraw/zinc/42/26/62/1066422662.db2.gz YCOIMCQXOSPYSG-ISJQEDPPSA-N 0 0 570.674 2.248 50 10 KECARN Cc1ccc(-n2c(=O)c(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2=C(C#N)C(=O)N2CCCC2)cc1 ZINC000254492075 1066422603 /nfs/dbraw/zinc/42/26/03/1066422603.db2.gz BNEGXNFABULRSG-UHFFFAOYSA-N 0 0 545.621 2.078 50 10 KECARN CCc1ccc(-n2c(=O)c(=Cc3ccc(N4CCOCC4)c([N+](=O)[O-])c3)sc2=C(C#N)C(=O)NC(C)C)cc1 ZINC000254494280 1066422506 /nfs/dbraw/zinc/42/25/06/1066422506.db2.gz MMBYEJWCAFGYFS-UHFFFAOYSA-N 0 0 547.637 2.234 50 10 KECARN CCOC(=O)C=c1sc(=Cc2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1CC(=O)N1CCC(C)CC1 ZINC000254826492 1066424669 /nfs/dbraw/zinc/42/46/69/1066424669.db2.gz DAJBAJLIWSYLHS-UHFFFAOYSA-N 0 0 542.658 2.239 50 10 KECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257181146 1066356459 /nfs/dbraw/zinc/35/64/59/1066356459.db2.gz MNYOBHPONUGDST-HSZRJFAPSA-N 0 0 528.675 2.137 50 10 KECARN O=C(NCc1ccc(N2CCOCC2)cc1)[C@H]1CCCN(S(=O)(=O)c2ccccc2)CCC(=O)NCC1 ZINC000257181147 1066356282 /nfs/dbraw/zinc/35/62/82/1066356282.db2.gz MNYOBHPONUGDST-QHCPKHFHSA-N 0 0 528.675 2.137 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccccc4)CCC(=O)NCC3)CC2)cc1 ZINC000257181336 1066216589 /nfs/dbraw/zinc/21/65/89/1066216589.db2.gz MWXYJRPJCJVLGY-JOCHJYFZSA-N 0 0 528.675 2.341 50 10 KECARN COc1ccc(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccccc4)CCC(=O)NCC3)CC2)cc1 ZINC000257181337 1066356168 /nfs/dbraw/zinc/35/61/68/1066356168.db2.gz MWXYJRPJCJVLGY-QFIPXVFZSA-N 0 0 528.675 2.341 50 10 KECARN Cn1cnc(S(=O)(=O)N2CCCN(Cc3cccc(F)c3O)CCNC(=O)C[C@@H]2c2ccccc2)c1 ZINC000257182788 1066217446 /nfs/dbraw/zinc/21/74/46/1066217446.db2.gz GWEFKXHXYLAFAI-JOCHJYFZSA-N 0 0 515.611 2.409 50 10 KECARN Cn1cnc(S(=O)(=O)N2CCCN(Cc3cccc(F)c3O)CCNC(=O)C[C@H]2c2ccccc2)c1 ZINC000257182791 1066217509 /nfs/dbraw/zinc/21/75/09/1066217509.db2.gz GWEFKXHXYLAFAI-QFIPXVFZSA-N 0 0 515.611 2.409 50 10 KECARN COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414643 1066214408 /nfs/dbraw/zinc/21/44/08/1066214408.db2.gz ZICYZKXOHAMODK-GOSISDBHSA-N 0 0 507.543 2.402 50 10 KECARN COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414645 1066207270 /nfs/dbraw/zinc/20/72/70/1066207270.db2.gz ZICYZKXOHAMODK-SFHVURJKSA-N 0 0 507.543 2.402 50 10 KECARN COc1ccc2c3c(n(CCS(=O)(=O)N4CCCN(C)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604405600 1066360794 /nfs/dbraw/zinc/36/07/94/1066360794.db2.gz RQVPUOOIZMBECM-UHFFFAOYSA-N 0 0 511.600 2.197 50 10 KECARN CN(C)S(=O)(=O)CCNC(=O)CCn1c2ccccc2c2c1[C@@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000888090472 1066230467 /nfs/dbraw/zinc/23/04/67/1066230467.db2.gz BKKJTEVPSVVYCT-RUZDIDTESA-N 0 0 509.632 2.186 50 10 KECARN CN(C)S(=O)(=O)CCNC(=O)CCn1c2ccccc2c2c1[C@H]1N(C)c3ccccc3C(=O)N1CC2 ZINC000888090473 1066230186 /nfs/dbraw/zinc/23/01/86/1066230186.db2.gz BKKJTEVPSVVYCT-VWLOTQADSA-N 0 0 509.632 2.186 50 10 KECARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)NCCS(=O)(=O)N4CCSCC4)c3[C@H]12 ZINC000888090837 1066230242 /nfs/dbraw/zinc/23/02/42/1066230242.db2.gz XASMMVZDAJUIOB-AREMUKBSSA-N 0 0 553.710 2.283 50 10 KECARN CN1c2ccccc2C(=O)N2CCc3c4ccccc4n(CC(=O)NCCS(=O)(=O)N4CCSCC4)c3[C@@H]12 ZINC000888090838 1066230307 /nfs/dbraw/zinc/23/03/07/1066230307.db2.gz XASMMVZDAJUIOB-SANMLTNESA-N 0 0 553.710 2.283 50 10 KECARN [N-]=[N+]=NCc1ccc(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCC[C@H]2SC[C@H]3NC(=O)N[C@@H]23)cn1 ZINC001501018239 1066430590 /nfs/dbraw/zinc/43/05/90/1066430590.db2.gz MIIHOWLWUTYJDT-JQYIIUTOSA-N 0 0 622.749 2.129 50 10 KECARN