smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000409415438 1070929431 /nfs/dbraw/zinc/92/94/31/1070929431.db2.gz IKAOQOGHUWJHLJ-VWLOTQADSA-N 0 2 571.025 6.283 50 0 KKAALN Cc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)oc3C(F)(F)F)cc2)s1 ZINC000685940267 1070936086 /nfs/dbraw/zinc/93/60/86/1070936086.db2.gz BFHXNAKWQKCKBX-UHFFFAOYSA-N 0 2 542.948 5.832 50 0 KKAALN CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000575443646 1071143836 /nfs/dbraw/zinc/14/38/36/1071143836.db2.gz GAVVOLNLGWZEES-HFTWOUSFSA-N 0 2 522.605 5.053 50 0 KKAALN Cc1cccn2c(=O)c(C=NNC(=O)c3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)c(Nc3ccc(SC(F)F)cc3)nc12 ZINC000254295209 1072844701 /nfs/dbraw/zinc/84/47/01/1072844701.db2.gz MIZRPEFDJZXPQQ-UHFFFAOYSA-N 0 2 714.132 6.188 50 0 KKAALN CN1c2ccccc2C(C)(C)C1C=CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000254501494 1072859541 /nfs/dbraw/zinc/85/95/41/1072859541.db2.gz MSGARHUDLMEHOG-ADJLMTTMSA-N 0 2 526.018 5.758 50 0 KKAALN Cc1cc2ccccn2c1C(=O)c1ccc(N=NCc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 ZINC000254572896 1072864921 /nfs/dbraw/zinc/86/49/21/1072864921.db2.gz LCRZWJNXUNYGNU-UHFFFAOYSA-N 0 2 572.213 6.064 50 0 KKAALN O=C(C[C@@H]1SC(=NN=Cc2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000254698067 1072869916 /nfs/dbraw/zinc/86/99/16/1072869916.db2.gz KVVJBHCZWDXPFH-NRFANRHFSA-N 0 2 523.412 5.022 50 0 KKAALN O=C(C[C@H]1SC(=NN=Cc2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 ZINC000254698068 1072870405 /nfs/dbraw/zinc/87/04/05/1072870405.db2.gz KVVJBHCZWDXPFH-OAQYLSRUSA-N 0 2 523.412 5.022 50 0 KKAALN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc(OC(F)F)cc1 ZINC000254741542 1072874920 /nfs/dbraw/zinc/87/49/20/1072874920.db2.gz ZRQREPVGJXZRIP-UHFFFAOYSA-N 0 2 510.906 5.487 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2)nc(OC)n1 ZINC000000942391 551587846 /nfs/dbraw/zinc/58/78/46/551587846.db2.gz MGXOQAMCUFZUGU-UHFFFAOYSA-N 0 2 558.538 5.233 50 0 KKAALN Cc1ccccc1-c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2ccccc2n1 ZINC000000994501 551594218 /nfs/dbraw/zinc/59/42/18/551594218.db2.gz XFZNFZHTHGZIHC-UHFFFAOYSA-N 0 2 500.605 5.720 50 0 KKAALN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000996487 551594829 /nfs/dbraw/zinc/59/48/29/551594829.db2.gz IBPSKUCZHPVVMH-AWEZNQCLSA-N 0 2 517.394 5.143 50 0 aggregator KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404633 551661694 /nfs/dbraw/zinc/66/16/94/551661694.db2.gz XXUNLIARTXNKPG-RUZDIDTESA-N 0 2 504.384 5.996 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ccccc21)c1ccc(Br)cc1 ZINC000001786862 551700899 /nfs/dbraw/zinc/70/08/99/551700899.db2.gz XOFSWAQROOMZRT-UHFFFAOYSA-N 0 2 505.397 6.090 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001898126 551729192 /nfs/dbraw/zinc/72/91/92/551729192.db2.gz DPELFOMTUWSSNV-UHFFFAOYSA-N 0 2 555.081 5.672 50 0 KKAALN O=C(Nc1cc(C(=O)c2ccc(Cl)cc2)c(Cl)cc1Cl)c1cc(Cl)cc(Br)c1O ZINC000001920188 551734471 /nfs/dbraw/zinc/73/44/71/551734471.db2.gz OIIXBWRPTLAVNR-UHFFFAOYSA-N 0 2 534.020 7.252 50 0 KKAALN Oc1c(Br)cc(C(=C(Cl)Cl)c2cc(Br)c(O)c(Br)c2)cc1Br ZINC000002066616 551745531 /nfs/dbraw/zinc/74/55/31/551745531.db2.gz VFVQBJRXXCJYIK-UHFFFAOYSA-N 0 2 596.722 7.342 50 0 KKAALN CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(I)c(O)c(Cl)c21 ZINC000002074907 551749667 /nfs/dbraw/zinc/74/96/67/551749667.db2.gz JNIQAVPJSSTIMJ-UHFFFAOYSA-N 0 2 501.773 5.611 50 0 KKAALN CCCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002084453 551754120 /nfs/dbraw/zinc/75/41/20/551754120.db2.gz YPGXSBHVYHHPMW-IBGZPJMESA-N 0 2 552.292 6.555 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2OCCCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002171774 551782250 /nfs/dbraw/zinc/78/22/50/551782250.db2.gz KZNSHWZXHMACCL-UHFFFAOYSA-N 0 2 566.701 5.753 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(C(F)(F)F)c1)c1ccc(Br)cc1 ZINC000002259343 551803708 /nfs/dbraw/zinc/80/37/08/551803708.db2.gz SLUDYFNSOTYWCC-UHFFFAOYSA-N 0 2 523.334 5.956 50 0 KKAALN CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000002350497 552099781 /nfs/dbraw/zinc/09/97/81/552099781.db2.gz WVUSBOWODGDBPC-UHFFFAOYSA-N 0 2 527.444 6.116 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(c4cccc(Cl)c4)C(=O)c4ccccc43)cc2)no1 ZINC000002637145 552141276 /nfs/dbraw/zinc/14/12/76/552141276.db2.gz WFPYJXFQVQBCHP-HZHRSRAPSA-N 0 2 534.981 5.077 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(SCc4ccc(Cl)cc4)s3)cc2)nc(C)n1 ZINC000002865699 552205246 /nfs/dbraw/zinc/20/52/46/552205246.db2.gz QZXNTOWYRMKFGA-UHFFFAOYSA-N 0 2 593.181 5.422 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N(C)Cc4ccccc4)cc3)c(=O)c2cc1OCC ZINC000003010299 552256452 /nfs/dbraw/zinc/25/64/52/552256452.db2.gz SHKMVEIJSPGABF-UHFFFAOYSA-N 0 2 503.624 5.177 50 0 KKAALN Cc1cccc(NC(=O)c2ccc(OC(=S)Nc3ccc(I)cc3)cc2)c1C ZINC000003089272 552286407 /nfs/dbraw/zinc/28/64/07/552286407.db2.gz AHSIHWHKDOZYNK-UHFFFAOYSA-N 0 2 502.377 5.936 50 0 KKAALN Cc1ccccc1Cn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl ZINC000003133199 552292694 /nfs/dbraw/zinc/29/26/94/552292694.db2.gz PBMCLEBCZSYGJJ-UHFFFAOYSA-N 0 2 508.858 6.771 50 0 KKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)c1 ZINC000003133085 552292813 /nfs/dbraw/zinc/29/28/13/552292813.db2.gz ZMCJLFIFDDWWIY-UHFFFAOYSA-N 0 2 508.858 6.771 50 0 KKAALN O=C(Nc1cc(C(=O)c2ccc(O)c(NC(=O)c3cccc4ccccc43)c2)ccc1O)c1cccc2ccccc21 ZINC000003142715 552294830 /nfs/dbraw/zinc/29/48/30/552294830.db2.gz OTADGXGGNIAKDM-UHFFFAOYSA-N 0 2 552.586 7.140 50 0 KKAALN CCOc1ccccc1NC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(Cl)cc1Cl ZINC000003226177 552312762 /nfs/dbraw/zinc/31/27/62/552312762.db2.gz PKMTWSIMSIXCAZ-UHFFFAOYSA-N 0 2 559.855 6.116 50 0 KKAALN CCOC(=O)c1c(-c2cccs2)csc1[N-]C(=O)c1c(S)n(-c2ccccc2C)c2ccc(C)c[n+]21 ZINC000003342689 552363680 /nfs/dbraw/zinc/36/36/80/552363680.db2.gz VGUCMQRIYLVBHN-UHFFFAOYSA-O 0 2 534.708 6.341 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)ccc2OCCOCCOc2ccc(C(C)(C)C)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991726 552424820 /nfs/dbraw/zinc/42/48/20/552424820.db2.gz LMIAYXBSNYSSQC-UHFFFAOYSA-N 0 2 708.943 7.974 50 0 KKAALN O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000004397251 552458758 /nfs/dbraw/zinc/45/87/58/552458758.db2.gz VGULMFYVEGUGSD-CPNJWEJPSA-N 0 2 511.968 5.202 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2I)ccc1Cl ZINC000005941313 552513618 /nfs/dbraw/zinc/51/36/18/552513618.db2.gz WUMWUKMAYMXCGG-UHFFFAOYSA-N 0 2 542.782 5.006 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000006139817 552542716 /nfs/dbraw/zinc/54/27/16/552542716.db2.gz IQTBBRRZFWIGTE-LYHRCORUSA-N 0 2 538.504 6.266 50 0 KKAALN COc1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000006141883 552542937 /nfs/dbraw/zinc/54/29/37/552542937.db2.gz PIHGOYCYJTVKIQ-DEOSSOPVSA-N 0 2 522.604 5.094 50 0 aggregator KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000008397784 552997861 /nfs/dbraw/zinc/99/78/61/552997861.db2.gz HHYZZKXVLINSFV-UHFFFAOYSA-N 0 2 586.692 7.244 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(-c2cccc(Br)c2)nc2ccccc21 ZINC000008432427 553026102 /nfs/dbraw/zinc/02/61/02/553026102.db2.gz DTDNMSUEJBZXCU-UHFFFAOYSA-N 0 2 610.493 6.661 50 0 KKAALN O=C(CSc1ccccc1NC(=S)Nc1ccc(Cl)c(Cl)c1)Nc1ccc(Cl)c(Cl)c1 ZINC000008629744 553105023 /nfs/dbraw/zinc/10/50/23/553105023.db2.gz UUPBZUSNMBCXGR-UHFFFAOYSA-N 0 2 531.317 7.840 50 0 KKAALN COC(=O)c1sccc1NC(=O)CSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000008654403 553108226 /nfs/dbraw/zinc/10/82/26/553108226.db2.gz XXDPWZQXXSIJTE-UHFFFAOYSA-N 0 2 531.464 5.373 50 0 aggregator KKAALN CCOc1ccccc1NC(=O)[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000008686552 553115613 /nfs/dbraw/zinc/11/56/13/553115613.db2.gz OMGALUNBQPTYIT-RUZDIDTESA-N 0 2 536.631 5.484 50 0 aggregator KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1Cl)Nc1ccccc1Cl ZINC000008757707 553136867 /nfs/dbraw/zinc/13/68/67/553136867.db2.gz PFWSMJYWPMTKGG-MRCUWXFGSA-N 0 2 560.235 5.452 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(Nc3ccccc3OC)=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)c2c1 ZINC000008777956 553143130 /nfs/dbraw/zinc/14/31/30/553143130.db2.gz HBKIUFIRZZXOLL-ZIADKAODSA-N 0 2 569.637 5.397 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000009432156 553261346 /nfs/dbraw/zinc/26/13/46/553261346.db2.gz FSGMRYCZFQJSBK-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432189 553261647 /nfs/dbraw/zinc/26/16/47/553261647.db2.gz MBRKDKZRVJJSIC-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432242 553261882 /nfs/dbraw/zinc/26/18/82/553261882.db2.gz AYVSUAMNGBHYJI-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432245 553261963 /nfs/dbraw/zinc/26/19/63/553261963.db2.gz UJJIFHBNIVCKAX-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000009432210 553261975 /nfs/dbraw/zinc/26/19/75/553261975.db2.gz VGCWLYRJLYVDIN-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432247 553262163 /nfs/dbraw/zinc/26/21/63/553262163.db2.gz UJJIFHBNIVCKAX-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000009432272 553262213 /nfs/dbraw/zinc/26/22/13/553262213.db2.gz CEABVFOEOKXODR-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432281 553262323 /nfs/dbraw/zinc/26/23/23/553262323.db2.gz YSSRFQWHBWHQNR-DQEYMECFSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432287 553262385 /nfs/dbraw/zinc/26/23/85/553262385.db2.gz UVROHKZUUBWYOY-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)cc1 ZINC000009597255 553283520 /nfs/dbraw/zinc/28/35/20/553283520.db2.gz VJAPDTLSTWSHGJ-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009597375 553283756 /nfs/dbraw/zinc/28/37/56/553283756.db2.gz DSZXWLFSRIZUAJ-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679230 553296079 /nfs/dbraw/zinc/29/60/79/553296079.db2.gz AHTUUZZUFCMWOK-XMMPIXPASA-N 0 2 502.368 5.766 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009679427 553296253 /nfs/dbraw/zinc/29/62/53/553296253.db2.gz AEKVUQJTZUIHFH-GDLZYMKVSA-N 0 2 509.606 6.525 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679436 553296399 /nfs/dbraw/zinc/29/63/99/553296399.db2.gz JJIDUAUQXOGPJF-MHZLTWQESA-N 0 2 525.561 5.189 50 0 KKAALN CCOc1ccccc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112522 553351440 /nfs/dbraw/zinc/35/14/40/553351440.db2.gz SOOSWUVJYCEWCL-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112522 553351441 /nfs/dbraw/zinc/35/14/41/553351441.db2.gz SOOSWUVJYCEWCL-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(C)c(Cl)c3)[nH]2)cc1 ZINC000012112503 553351473 /nfs/dbraw/zinc/35/14/73/553351473.db2.gz IXGVNWIAYNDCFM-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)c(Cl)c3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112503 553351474 /nfs/dbraw/zinc/35/14/74/553351474.db2.gz IXGVNWIAYNDCFM-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cc2coc3ccc4ccccc4c23)ccc1Cl ZINC000013137718 553453239 /nfs/dbraw/zinc/45/32/39/553453239.db2.gz PMSVJSWXEULOFK-UHFFFAOYSA-N 0 2 520.994 6.230 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1Cl ZINC000013525041 553468820 /nfs/dbraw/zinc/46/88/20/553468820.db2.gz JCUBXIRAFPNDFE-UHFFFAOYSA-N 0 2 500.791 6.100 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(C)cc2Cl)cc1 ZINC000015838077 553537622 /nfs/dbraw/zinc/53/76/22/553537622.db2.gz OJVHKDPTUIGMNA-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(C)cc2Cl)cc1 ZINC000015838077 553537624 /nfs/dbraw/zinc/53/76/24/553537624.db2.gz OJVHKDPTUIGMNA-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000016534122 553567486 /nfs/dbraw/zinc/56/74/86/553567486.db2.gz UPLOBQDZKLODSG-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000016534122 553567487 /nfs/dbraw/zinc/56/74/87/553567487.db2.gz UPLOBQDZKLODSG-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000020134597 553592973 /nfs/dbraw/zinc/59/29/73/553592973.db2.gz UYBBNNSNAGZWNZ-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000070680695 553604610 /nfs/dbraw/zinc/60/46/10/553604610.db2.gz BNDJSXGDRHCEBG-RRSLNQCHSA-N 0 2 590.845 10.739 50 0 biogenic KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490618 553661177 /nfs/dbraw/zinc/66/11/77/553661177.db2.gz YBXCZETZKRUQLK-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490596 553661212 /nfs/dbraw/zinc/66/12/12/553661212.db2.gz JWFIYBHWKDMLJS-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490660 553661458 /nfs/dbraw/zinc/66/14/58/553661458.db2.gz QLGBZFPCVVDHDX-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490684 553661474 /nfs/dbraw/zinc/66/14/74/553661474.db2.gz JPCYLEYOLHUXDK-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490733 553662079 /nfs/dbraw/zinc/66/20/79/553662079.db2.gz LSHIPAVOHBIASB-JWQCQUIFSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490817 553662379 /nfs/dbraw/zinc/66/23/79/553662379.db2.gz SEPSGLHSFPZEHY-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490893 553662754 /nfs/dbraw/zinc/66/27/54/553662754.db2.gz JMMMNCCXCNTVFD-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490883 553662807 /nfs/dbraw/zinc/66/28/07/553662807.db2.gz VRFQNEOTZLZMDN-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490873 553662919 /nfs/dbraw/zinc/66/29/19/553662919.db2.gz VULILGZLUPSZMA-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490956 553663363 /nfs/dbraw/zinc/66/33/63/553663363.db2.gz SLMAMSLHSSUSTE-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020491002 553663547 /nfs/dbraw/zinc/66/35/47/553663547.db2.gz CPCVBPZVICWZLZ-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020491008 553663557 /nfs/dbraw/zinc/66/35/57/553663557.db2.gz YBFNYKWBWBMTPN-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020491122 553664102 /nfs/dbraw/zinc/66/41/02/553664102.db2.gz ZUJCNGGHVVHLTL-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491230 553664727 /nfs/dbraw/zinc/66/47/27/553664727.db2.gz INLNTDZCGZSFMV-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491272 553664801 /nfs/dbraw/zinc/66/48/01/553664801.db2.gz AIOLWGDDVBJHAS-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491394 553665097 /nfs/dbraw/zinc/66/50/97/553665097.db2.gz NDCYAVFIWPMLDO-UIOOFZCWSA-N 0 2 512.635 5.572 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491330 553665124 /nfs/dbraw/zinc/66/51/24/553665124.db2.gz CGYCADBPENOALF-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491346 553665261 /nfs/dbraw/zinc/66/52/61/553665261.db2.gz FMRYOJNSRJFZRC-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN CSc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020849970 553699352 /nfs/dbraw/zinc/69/93/52/553699352.db2.gz ZDSWVBOHRMYAMF-DQEYMECFSA-N 0 2 514.676 5.895 50 0 KKAALN CSc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020849967 553699392 /nfs/dbraw/zinc/69/93/92/553699392.db2.gz ZDSWVBOHRMYAMF-JWQCQUIFSA-N 0 2 514.676 5.895 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020903629 553701501 /nfs/dbraw/zinc/70/15/01/553701501.db2.gz OLFOAYFMZKDEGJ-LADGPHEKSA-N 0 2 502.571 5.012 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903602 553701510 /nfs/dbraw/zinc/70/15/10/553701510.db2.gz ILKNOVDXFYCUSC-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903576 553701525 /nfs/dbraw/zinc/70/15/25/553701525.db2.gz JQJLCIYTJJYTDV-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903569 553701610 /nfs/dbraw/zinc/70/16/10/553701610.db2.gz FWBOECHMLJFCPK-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000020903690 553701885 /nfs/dbraw/zinc/70/18/85/553701885.db2.gz DHKXZEYAHNJODV-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903987 553703252 /nfs/dbraw/zinc/70/32/52/553703252.db2.gz MGEBLRLXNNWZFO-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903982 553703309 /nfs/dbraw/zinc/70/33/09/553703309.db2.gz BIWPETDRZUVURN-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904105 553703637 /nfs/dbraw/zinc/70/36/37/553703637.db2.gz URRGQFPBEXVIME-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000095704545 553708912 /nfs/dbraw/zinc/70/89/12/553708912.db2.gz QOGALVBODCFLHX-UHFFFAOYSA-N 0 2 528.552 6.449 50 0 KKAALN O=C(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000022795648 553750796 /nfs/dbraw/zinc/75/07/96/553750796.db2.gz JJLHIZVCSBHZRN-UHFFFAOYSA-N 0 2 558.509 6.570 50 0 KKAALN CC(C)CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000097940437 553765089 /nfs/dbraw/zinc/76/50/89/553765089.db2.gz YYSNFAUZRNZXBV-UHFFFAOYSA-N 0 2 524.462 5.384 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1F ZINC000097947890 553789445 /nfs/dbraw/zinc/78/94/45/553789445.db2.gz YBECOKWGCHABRQ-UHFFFAOYSA-N 0 2 545.405 5.323 50 0 KKAALN CCc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)c3ccc(Cl)c(C)c3n2)cc1 ZINC000097948931 553797897 /nfs/dbraw/zinc/79/78/97/553797897.db2.gz UBHXRJXDOVCLOJ-UHFFFAOYSA-N 0 2 618.115 6.286 50 0 KKAALN O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)c1cc(I)cc(I)c1O ZINC000029492431 553845809 /nfs/dbraw/zinc/84/58/09/553845809.db2.gz FYEYHDOOAYIROF-UHFFFAOYSA-N 0 2 674.081 5.993 50 0 KKAALN Cc1ccc(C)c(C(=O)c2cc(NC(=O)c3cc(Br)cc(Br)c3O)ccc2Oc2ccc(Cl)cc2)c1 ZINC000033353868 553927241 /nfs/dbraw/zinc/92/72/41/553927241.db2.gz JQTVADHPYHXVJZ-UHFFFAOYSA-N 0 2 629.732 8.463 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000033357640 553949735 /nfs/dbraw/zinc/94/97/35/553949735.db2.gz YVYRRNWMJXMDSZ-GOTSBHOMSA-N 0 2 551.441 5.766 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(CC)cc3)=NC2=O)cc1 ZINC000033357691 553950443 /nfs/dbraw/zinc/95/04/43/553950443.db2.gz RXLTZJWIMYHFFZ-SXOMAYOGSA-N 0 2 554.672 5.604 50 0 KKAALN COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971862 553963434 /nfs/dbraw/zinc/96/34/34/553963434.db2.gz KFWLXJJGSKLGFA-QHCPKHFHSA-N 0 2 539.584 5.537 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971991 553964855 /nfs/dbraw/zinc/96/48/55/553964855.db2.gz KGPXNPNRDRIQJV-VWLOTQADSA-N 0 2 596.632 6.205 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971991 553964858 /nfs/dbraw/zinc/96/48/58/553964858.db2.gz KGPXNPNRDRIQJV-VWLOTQADSA-N 0 2 596.632 6.205 50 0 biogenic KKAALN CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@H](C)c1ccccc1 ZINC000097976913 553973464 /nfs/dbraw/zinc/97/34/64/553973464.db2.gz QJOAVJWTWWZDQF-VXGBXAGGSA-N 0 2 675.086 5.652 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000097978630 553975209 /nfs/dbraw/zinc/97/52/09/553975209.db2.gz XCHXBXKBTKKHFD-IZZNHLLZSA-N 0 2 528.703 6.149 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1cc(I)cc(I)c1O ZINC000097996960 554038875 /nfs/dbraw/zinc/03/88/75/554038875.db2.gz PKEHAAHLZSGILJ-UHFFFAOYSA-N 0 2 720.526 8.215 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(CC)CC)C(=O)N(c2cc(C)ccc2OC)C1=O ZINC000098012498 554091521 /nfs/dbraw/zinc/09/15/21/554091521.db2.gz FADZEWYKEXIJAC-UHFFFAOYSA-N 0 2 543.451 5.390 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCC4CC4)o3)n2)cc1OC ZINC000098015044 554095150 /nfs/dbraw/zinc/09/51/50/554095150.db2.gz WPZMFFXXGQRHTM-UHFFFAOYSA-N 0 2 538.714 5.495 50 0 KKAALN CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(C(C)(C)C)n3)o2)C1 ZINC000098015049 554095194 /nfs/dbraw/zinc/09/51/94/554095194.db2.gz YBVJGWUNQWFKOF-HXUWFJFHSA-N 0 2 542.746 5.844 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NC[C@@H]4CCCO4)o3)n2)cc1OC ZINC000098015042 554095214 /nfs/dbraw/zinc/09/52/14/554095214.db2.gz WXCRNEMNESOVLN-NRFANRHFSA-N 0 2 568.740 5.264 50 0 KKAALN Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)COc1c(C)cc(Br)cc1Br ZINC000098044638 554129230 /nfs/dbraw/zinc/12/92/30/554129230.db2.gz WIHAYWGCOKEWGS-UHFFFAOYSA-N 0 2 546.284 7.123 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000100040354 554191856 /nfs/dbraw/zinc/19/18/56/554191856.db2.gz STJMUQLACPMZOQ-UHFFFAOYSA-N 0 2 577.084 7.499 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl ZINC000100168065 554237659 /nfs/dbraw/zinc/23/76/59/554237659.db2.gz JMOKDHJYVGRQLB-UHFFFAOYSA-N 0 2 575.887 6.227 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000040485273 554286942 /nfs/dbraw/zinc/28/69/42/554286942.db2.gz ZWZYRSZVZBEQLB-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000040484970 554286994 /nfs/dbraw/zinc/28/69/94/554286994.db2.gz KCKXPHAUOKMGQA-UIOOFZCWSA-N 0 2 514.626 5.874 50 0 KKAALN CCOc1cc(C(c2c(=O)[nH][nH]c2-c2ccccc2)c2c(=O)[nH][nH]c2-c2ccccc2)ccc1OCC(=O)Nc1ccccc1OC ZINC000100391355 554367086 /nfs/dbraw/zinc/36/70/86/554367086.db2.gz IAHDCNFOGNVWOM-UHFFFAOYSA-N 0 2 631.689 6.483 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500011 554405531 /nfs/dbraw/zinc/40/55/31/554405531.db2.gz BCHFFEHODCIQEY-XRKRLSELSA-N 0 2 527.068 6.944 50 0 KKAALN COc1c(Cl)cc(Cl)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100554783 554416002 /nfs/dbraw/zinc/41/60/02/554416002.db2.gz PNRXXEVOLJPIHF-ZEQRLZLVSA-N 0 2 535.431 6.163 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000100617216 554433021 /nfs/dbraw/zinc/43/30/21/554433021.db2.gz JTFJEQHGRYLERN-UHFFFAOYSA-N 0 2 612.730 7.783 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100705584 554452786 /nfs/dbraw/zinc/45/27/86/554452786.db2.gz FDHCXSKDFCEKTC-UHFFFAOYSA-N 0 2 505.405 6.573 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(C)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100865775 554497144 /nfs/dbraw/zinc/49/71/44/554497144.db2.gz XOIHQAUABBIKKP-XMMPIXPASA-N 0 2 535.029 5.055 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101010715 554557661 /nfs/dbraw/zinc/55/76/61/554557661.db2.gz FBNNYUKDYGPPKY-HSZRJFAPSA-N 0 2 508.003 5.105 50 0 KKAALN CCCSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000101018596 554561286 /nfs/dbraw/zinc/56/12/86/554561286.db2.gz WARRGBRHGDXAJR-QGZVFWFLSA-N 0 2 603.134 6.537 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000101289956 554707380 /nfs/dbraw/zinc/70/73/80/554707380.db2.gz BFLVVILVZAIFCP-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101290299 554707778 /nfs/dbraw/zinc/70/77/78/554707778.db2.gz YPCBDRVGXHKODS-IZZNHLLZSA-N 0 2 563.079 5.925 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1F ZINC000101291665 554708706 /nfs/dbraw/zinc/70/87/06/554708706.db2.gz MIIOEIUEMQKQSP-BJKOFHAPSA-N 0 2 539.007 6.105 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101294177 554710560 /nfs/dbraw/zinc/71/05/60/554710560.db2.gz YLHYPNWUGFATRM-DNQXCXABSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101294218 554710916 /nfs/dbraw/zinc/71/09/16/554710916.db2.gz WSVPDDWHYMXBEP-ZEQRLZLVSA-N 0 2 555.006 5.805 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101294266 554711127 /nfs/dbraw/zinc/71/11/27/554711127.db2.gz PHDUETBORYNFOJ-FTJBHMTQSA-N 0 2 563.079 5.925 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000101294716 554711532 /nfs/dbraw/zinc/71/15/32/554711532.db2.gz LTPDFAAPIOOMGI-FTJBHMTQSA-N 0 2 544.702 5.903 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(Cl)c3)S2)cc1 ZINC000101295322 554711931 /nfs/dbraw/zinc/71/19/31/554711931.db2.gz GTGJCSJAAWYZBU-AZGAKELHSA-N 0 2 547.080 6.089 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101295436 554711934 /nfs/dbraw/zinc/71/19/34/554711934.db2.gz BGIWRPRSZRIGDV-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000101295403 554711975 /nfs/dbraw/zinc/71/19/75/554711975.db2.gz VQUOJSBYKPCSNN-AHWVRZQESA-N 0 2 528.634 5.190 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101295389 554712069 /nfs/dbraw/zinc/71/20/69/554712069.db2.gz GGTFMWKOCGVXAN-CLJLJLNGSA-N 0 2 540.645 5.350 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccccc3)=C3C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2c1 ZINC000101380817 554748012 /nfs/dbraw/zinc/74/80/12/554748012.db2.gz JESHZPCAHLYUQC-ZQHSETAFSA-N 0 2 536.632 5.346 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2c1 ZINC000101380719 554748064 /nfs/dbraw/zinc/74/80/64/554748064.db2.gz UJJCOYQMPTVLGR-ZIADKAODSA-N 0 2 555.078 6.299 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(N(CC)CC)cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405180 554761546 /nfs/dbraw/zinc/76/15/46/554761546.db2.gz JKDKOMCVBCEZBF-UHFFFAOYSA-N 0 2 536.101 6.563 50 0 KKAALN O=C(CSc1nnc(-c2ccco2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101407568 554762440 /nfs/dbraw/zinc/76/24/40/554762440.db2.gz SYORXLYFHIHMIK-UHFFFAOYSA-N 0 2 573.081 5.169 50 0 KKAALN COc1ccc(CN2C(=O)c3c(-n4cccc4)c4cc(F)ccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000101579397 554799864 /nfs/dbraw/zinc/79/98/64/554799864.db2.gz PBVISYRAOWIOTE-YTTGMZPUSA-N 0 2 542.655 5.833 50 0 KKAALN Cc1ccc(CN(Cc2cn(-c3ccccc3)nc2-c2cccs2)C(=O)Nc2cccc(Br)c2)cc1 ZINC000101579727 554799869 /nfs/dbraw/zinc/79/98/69/554799869.db2.gz QHLZYHZWAJCBSK-UHFFFAOYSA-N 0 2 557.517 7.906 50 0 KKAALN CC(=O)Oc1c(Br)cc([C@@H]2OC(c3cc(-c4ccccc4)nc4ccccc43)=NN2C(C)=O)cc1Br ZINC000101580746 554799878 /nfs/dbraw/zinc/79/98/78/554799878.db2.gz UUCTUIFSTUWWOL-MHZLTWQESA-N 0 2 609.274 6.591 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc(C)cc2)nn1-c1ccc(C)cc1 ZINC000101582902 554800744 /nfs/dbraw/zinc/80/07/44/554800744.db2.gz KTPYNXGAHRJXPZ-UHFFFAOYSA-N 0 2 536.031 7.654 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1 ZINC000101582736 554800773 /nfs/dbraw/zinc/80/07/73/554800773.db2.gz PHFJUXWANFEBMO-UHFFFAOYSA-N 0 2 553.521 6.391 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101638000 554813852 /nfs/dbraw/zinc/81/38/52/554813852.db2.gz AJKOFWAIJCKAGC-ZCYQVOJMSA-N 0 2 574.295 7.671 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c(Cl)cc1OC(C)C ZINC000101926040 554851873 /nfs/dbraw/zinc/85/18/73/554851873.db2.gz LWIAUUWNRSSKQJ-GDLZYMKVSA-N 0 2 559.066 6.303 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969466 554855060 /nfs/dbraw/zinc/85/50/60/554855060.db2.gz BNMGNNMWEYNDHQ-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969405 554855071 /nfs/dbraw/zinc/85/50/71/554855071.db2.gz HDVWWAGAIOXZIR-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969472 554855086 /nfs/dbraw/zinc/85/50/86/554855086.db2.gz MCCMHWJIUNUHHY-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969627 554855336 /nfs/dbraw/zinc/85/53/36/554855336.db2.gz DYZFYUWULPZQHX-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969600 554855346 /nfs/dbraw/zinc/85/53/46/554855346.db2.gz RQFARRUFUCJHBJ-NOZRDPDXSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969870 554855976 /nfs/dbraw/zinc/85/59/76/554855976.db2.gz LENJIMNNGGNCAF-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969981 554856113 /nfs/dbraw/zinc/85/61/13/554856113.db2.gz SAEQXDNGNCNBBQ-SVBPBHIXSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101970024 554856473 /nfs/dbraw/zinc/85/64/73/554856473.db2.gz DQNIRWDQVVDXFW-AHWVRZQESA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970126 554856485 /nfs/dbraw/zinc/85/64/85/554856485.db2.gz BEMALAIIJYNXAI-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970179 554856603 /nfs/dbraw/zinc/85/66/03/554856603.db2.gz XQTIVIIRMYMTQX-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101970200 554856814 /nfs/dbraw/zinc/85/68/14/554856814.db2.gz TVRCJLOOMDUYMD-ISKFKSNPSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970237 554856823 /nfs/dbraw/zinc/85/68/23/554856823.db2.gz VAJWDAYRXLRPPL-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970434 554857390 /nfs/dbraw/zinc/85/73/90/554857390.db2.gz XMRFMBMHUIXGCS-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101970605 554857719 /nfs/dbraw/zinc/85/77/19/554857719.db2.gz CERRIMQBTNOZEG-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000101970739 554858006 /nfs/dbraw/zinc/85/80/06/554858006.db2.gz JFHLJJGBSNPWMI-LADGPHEKSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970858 554858280 /nfs/dbraw/zinc/85/82/80/554858280.db2.gz VGUMZMJKPKWGDG-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3cccc(F)c3)C2)c1 ZINC000101971026 554858609 /nfs/dbraw/zinc/85/86/09/554858609.db2.gz IMNJQXNXSFMACN-AZGAKELHSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000101970985 554858654 /nfs/dbraw/zinc/85/86/54/554858654.db2.gz AONUDCBAFBPMDW-ZCYQVOJMSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc(OC)c1 ZINC000101971391 554859143 /nfs/dbraw/zinc/85/91/43/554859143.db2.gz JHZLBCRCRULECL-CLJLJLNGSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101971469 554859218 /nfs/dbraw/zinc/85/92/18/554859218.db2.gz SJHNQVJVEUYNMI-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971490 554859257 /nfs/dbraw/zinc/85/92/57/554859257.db2.gz ZTEJRTNBLKJYBB-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972059 554859845 /nfs/dbraw/zinc/85/98/45/554859845.db2.gz VOUDDNJPKMXAMR-OZXSUGGESA-N 0 2 526.618 5.156 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101972126 554860048 /nfs/dbraw/zinc/86/00/48/554860048.db2.gz NBLVUHBTXJKVQZ-CLJLJLNGSA-N 0 2 531.081 6.389 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101972230 554860060 /nfs/dbraw/zinc/86/00/60/554860060.db2.gz LORQVQLZWUFAEN-IZZNHLLZSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972326 554860289 /nfs/dbraw/zinc/86/02/89/554860289.db2.gz CHOQWVILCDAQMJ-KAYWLYCHSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972420 554860366 /nfs/dbraw/zinc/86/03/66/554860366.db2.gz KQJYWWKMNQCTHH-RPBOFIJWSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972457 554860651 /nfs/dbraw/zinc/86/06/51/554860651.db2.gz UFWDDRBVNKJMGK-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101972667 554861072 /nfs/dbraw/zinc/86/10/72/554861072.db2.gz MAJOGCJQXBKICW-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101972920 554861181 /nfs/dbraw/zinc/86/11/81/554861181.db2.gz OOFDGLONQKMQMH-UIOOFZCWSA-N 0 2 530.625 5.711 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972885 554861403 /nfs/dbraw/zinc/86/14/03/554861403.db2.gz JECXYYWWAGTLLY-RCZVLFRGSA-N 0 2 530.581 5.041 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000101973114 554861711 /nfs/dbraw/zinc/86/17/11/554861711.db2.gz UDEGBRZOSDWXSA-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)c1 ZINC000101973191 554861935 /nfs/dbraw/zinc/86/19/35/554861935.db2.gz BQVAQLXYBQXKFE-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cccc(C)c2)=NC1=O ZINC000101973295 554861951 /nfs/dbraw/zinc/86/19/51/554861951.db2.gz CHCHUPPQHKUGGD-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2cccc(C)c2)=NC1=O ZINC000101973292 554861986 /nfs/dbraw/zinc/86/19/86/554861986.db2.gz CHCHUPPQHKUGGD-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101973489 554862318 /nfs/dbraw/zinc/86/23/18/554862318.db2.gz AKSBMUZPEGOFFP-JWQCQUIFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101973481 554862364 /nfs/dbraw/zinc/86/23/64/554862364.db2.gz AKSBMUZPEGOFFP-LOSJGSFVSA-N 0 2 534.588 5.460 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(N(C)C(=S)N(C)C(=O)c3sc4ccccc4c3Cl)cc2)no1 ZINC000102031511 554867915 /nfs/dbraw/zinc/86/79/15/554867915.db2.gz SOVOGYGNQAKWGP-UHFFFAOYSA-N 0 2 535.072 5.145 50 0 KKAALN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102091940 554877874 /nfs/dbraw/zinc/87/78/74/554877874.db2.gz XLWCHVBAZFNCPR-YYSFKGJASA-N 0 2 607.206 7.711 50 0 KKAALN COc1cccc(CC(=O)N2CCN(C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102144319 554889033 /nfs/dbraw/zinc/88/90/33/554889033.db2.gz RLKZOJXGRLQSRY-MHZLTWQESA-N 0 2 547.017 6.012 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1)c1ccc2ccccc2c1 ZINC000102436519 554928295 /nfs/dbraw/zinc/92/82/95/554928295.db2.gz QHZKQRJZFRIHAP-UHFFFAOYSA-N 0 2 604.713 6.420 50 0 KKAALN CCCCOCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000102446007 554930451 /nfs/dbraw/zinc/93/04/51/554930451.db2.gz QDBCZLPSTTYHMT-UHFFFAOYSA-N 0 2 627.188 6.387 50 0 KKAALN COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c21 ZINC000102606999 554979787 /nfs/dbraw/zinc/97/97/87/554979787.db2.gz UCQRBEFBWFAUEE-NDEPHWFRSA-N 0 2 552.594 6.439 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccc(Cl)cc1 ZINC000102637467 554990559 /nfs/dbraw/zinc/99/05/59/554990559.db2.gz WGDGHERLCQMWLZ-UHFFFAOYSA-N 0 2 577.084 7.499 50 0 KKAALN O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000102731002 555023730 /nfs/dbraw/zinc/02/37/30/555023730.db2.gz NELJTRPYBMMPAT-UHFFFAOYSA-N 0 2 525.461 5.377 50 0 KKAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc(C(=O)NC3CCCCCCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000102770119 555057697 /nfs/dbraw/zinc/05/76/97/555057697.db2.gz QWDHGRNVUWXZET-NOZRDPDXSA-N 0 2 634.799 5.133 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810372 555074559 /nfs/dbraw/zinc/07/45/59/555074559.db2.gz SNQNIDUPIQIZKR-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810439 555074674 /nfs/dbraw/zinc/07/46/74/555074674.db2.gz AFAOYCFSQAVDSQ-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810541 555074702 /nfs/dbraw/zinc/07/47/02/555074702.db2.gz CFPPSDJENQZNDT-DNQXCXABSA-N 0 2 537.472 6.480 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810536 555074720 /nfs/dbraw/zinc/07/47/20/555074720.db2.gz CFPPSDJENQZNDT-BJKOFHAPSA-N 0 2 537.472 6.480 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000102926454 555150801 /nfs/dbraw/zinc/15/08/01/555150801.db2.gz OUHNJTNJKHWWFU-UHFFFAOYSA-N 0 2 631.780 6.590 50 0 KKAALN Cc1[nH]n(-c2ccccc2Cl)c(=O)c1C(c1ccsc1)c1c(C)[nH]n(-c2ccccc2Cl)c1=O ZINC000102934671 555161803 /nfs/dbraw/zinc/16/18/03/555161803.db2.gz FDNSDCUEESKUIA-UHFFFAOYSA-N 0 2 511.434 6.635 50 0 KKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)C1 ZINC000102970210 555181127 /nfs/dbraw/zinc/18/11/27/555181127.db2.gz CGCOXUOANBQLRO-QNGOZBTKSA-N 0 2 553.615 5.344 50 0 KKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)C1 ZINC000102970210 555181131 /nfs/dbraw/zinc/18/11/31/555181131.db2.gz CGCOXUOANBQLRO-QNGOZBTKSA-N 0 2 553.615 5.344 50 0 KKAALN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)c1 ZINC000102972805 555182856 /nfs/dbraw/zinc/18/28/56/555182856.db2.gz UBTQPWDQSIEEEE-UHFFFAOYSA-N 0 2 535.288 5.799 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2F)sc2c1CC[C@H](C)C2 ZINC000102975213 555185103 /nfs/dbraw/zinc/18/51/03/555185103.db2.gz DAWVBLPBBQPFSK-JKSUJKDBSA-N 0 2 606.669 5.313 50 0 KKAALN COc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000102993982 555194079 /nfs/dbraw/zinc/19/40/79/555194079.db2.gz KLMUCQHDBSYTJX-UHFFFAOYSA-N 0 2 612.538 5.917 50 0 KKAALN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000103001058 555200973 /nfs/dbraw/zinc/20/09/73/555200973.db2.gz CMWJTNOYPYLFFY-UHFFFAOYSA-N 0 2 529.437 6.356 50 0 KKAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1 ZINC000103077556 555256103 /nfs/dbraw/zinc/25/61/03/555256103.db2.gz QAFTVBZYOBFYCY-LJAQVGFWSA-N 0 2 595.702 6.237 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1ccccc1Cl ZINC000103122565 555291118 /nfs/dbraw/zinc/29/11/18/555291118.db2.gz FBSKKOBYBAOYCX-UKILVPOCSA-N 0 2 539.850 7.017 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OS(=O)(=O)c1ccccc1 ZINC000103563072 555449760 /nfs/dbraw/zinc/44/97/60/555449760.db2.gz JRRBFKVDYHIMBF-UHFFFAOYSA-N 0 2 592.677 6.034 50 0 KKAALN COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)Cn2nc(C(F)(F)F)cc2C)[C@H]3c2ccc(OC)cc2)cc1 ZINC000103770773 555474834 /nfs/dbraw/zinc/47/48/34/555474834.db2.gz FDRUPKQLTHUXBZ-ZPHIMHRKSA-N 0 2 538.570 6.051 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1ccc(Br)cc1)NC(=O)c1cccs1 ZINC000103874682 571368406 /nfs/dbraw/zinc/36/84/06/571368406.db2.gz QGVIRZPKFUEIAN-RGEXLXHISA-N 0 2 589.518 5.178 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3cc(C)cc(C)c3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000104323554 571379130 /nfs/dbraw/zinc/37/91/30/571379130.db2.gz OPBCWQYINWCPMH-UHFFFAOYSA-N 0 2 600.697 6.272 50 0 KKAALN O=S(=O)(Nc1nc2ccc(-c3ccc4nc(NS(=O)(=O)c5ccccc5)sc4c3)cc2s1)c1ccccc1 ZINC000135653038 571448789 /nfs/dbraw/zinc/44/87/89/571448789.db2.gz XMTQQGNTIXJGGR-UHFFFAOYSA-N 0 2 578.722 6.175 50 0 KKAALN CCCCCOc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000150346716 571460610 /nfs/dbraw/zinc/46/06/10/571460610.db2.gz SAHGDHMPBKOVTM-UHFFFAOYSA-N 0 2 646.791 9.552 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccccc2Cl)cc1 ZINC000150406126 571479687 /nfs/dbraw/zinc/47/96/87/571479687.db2.gz LXTPGWZKNSLWRK-UHFFFAOYSA-N 0 2 650.186 5.925 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)N4CCC(Cc5ccccc5)CC4)c3)cc2)nc(C)n1 ZINC000150417451 571486351 /nfs/dbraw/zinc/48/63/51/571486351.db2.gz QJVNRGYSDMJLTR-UHFFFAOYSA-N 0 2 654.214 5.443 50 0 KKAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1Cl ZINC000150445489 571500343 /nfs/dbraw/zinc/50/03/43/571500343.db2.gz PBFNDSQWWALYSX-UHFFFAOYSA-N 0 2 733.517 7.465 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150445934 571500932 /nfs/dbraw/zinc/50/09/32/571500932.db2.gz IMLNQZLYCNTCRP-LJAQVGFWSA-N 0 2 711.910 6.195 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150445934 571500933 /nfs/dbraw/zinc/50/09/33/571500933.db2.gz IMLNQZLYCNTCRP-LJAQVGFWSA-N 0 2 711.910 6.195 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccc(F)cc4)c(Cl)cc3Cl)ccc2OC)cc1 ZINC000150452386 571503165 /nfs/dbraw/zinc/50/31/65/571503165.db2.gz KBDUEUGYWMIJNN-UHFFFAOYSA-N 0 2 654.525 6.004 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[NH+]1CCCC1 ZINC000150453841 571503731 /nfs/dbraw/zinc/50/37/31/571503731.db2.gz LNAHXWRTBFVNPE-VWLOTQADSA-N 0 2 677.755 5.616 50 0 KKAALN COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150454447 571503971 /nfs/dbraw/zinc/50/39/71/571503971.db2.gz LPHPRRNSVNRWIA-GDLZYMKVSA-N 0 2 801.778 8.133 50 0 KKAALN COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@@H+]4CCCC[C@@H]4c4cccnc4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[nH]c2=S)c1 ZINC000150470124 571509228 /nfs/dbraw/zinc/50/92/28/571509228.db2.gz DDDLKIJMGURBAE-WJOKGBTCSA-N 0 2 792.940 6.843 50 0 KKAALN COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@H+]4CCCC[C@@H]4c4cccnc4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[nH]c2=S)c1 ZINC000150470124 571509229 /nfs/dbraw/zinc/50/92/29/571509229.db2.gz DDDLKIJMGURBAE-WJOKGBTCSA-N 0 2 792.940 6.843 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150646821 571525191 /nfs/dbraw/zinc/52/51/91/571525191.db2.gz KRFQUBAXBXCNAE-CQTOTRCISA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150646821 571525195 /nfs/dbraw/zinc/52/51/95/571525195.db2.gz KRFQUBAXBXCNAE-CQTOTRCISA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661367 571527401 /nfs/dbraw/zinc/52/74/01/571527401.db2.gz NRGJJSBXVDCEOG-DHIFEGFHSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661367 571527402 /nfs/dbraw/zinc/52/74/02/571527402.db2.gz NRGJJSBXVDCEOG-DHIFEGFHSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc(C(=O)N/C(=C/c2ccc(Br)cc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000208435616 571574459 /nfs/dbraw/zinc/57/44/59/571574459.db2.gz MBHHRCQEGUUHHW-XQNSMLJCSA-N 0 2 613.515 5.125 50 0 KKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3coc5ccc(Cl)cc5c3=O)CC(=O)O4)c2=O)cc1OC ZINC000263585000 572116449 /nfs/dbraw/zinc/11/64/49/572116449.db2.gz CYOZNVDGDVQMSZ-OAHLLOKOSA-N 0 2 546.915 5.384 50 0 KKAALN COc1ccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)cc1 ZINC000229627970 572157832 /nfs/dbraw/zinc/15/78/32/572157832.db2.gz PPUSSIGHBALZGZ-RJISQBBCSA-N 0 2 570.645 5.950 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000229898498 572167449 /nfs/dbraw/zinc/16/74/49/572167449.db2.gz YJUDNCXMAMUTNM-DCMQHHMNSA-N 0 2 589.489 6.695 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000245310113 572228230 /nfs/dbraw/zinc/22/82/30/572228230.db2.gz HWNDGFQPGNFMEN-OAJQQGRKSA-N 0 2 531.637 5.698 50 0 KKAALN O=C(NC[C@H]1CCCO1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=S)Nc2ccc(Cl)cc2Cl)c1 ZINC000245326666 572232937 /nfs/dbraw/zinc/23/29/37/572232937.db2.gz GUCKEZNCJJNHCW-KAGYGMCKSA-N 0 2 612.583 5.497 50 0 KKAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCCO2 ZINC000253397888 572284257 /nfs/dbraw/zinc/28/42/57/572284257.db2.gz BQXCRGMFSCPDOG-INIZCTEOSA-N 0 2 506.894 5.040 50 0 KKAALN O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253403673 572285663 /nfs/dbraw/zinc/28/56/63/572285663.db2.gz HHRDZJBMHZDDFF-HXUWFJFHSA-N 0 2 513.546 5.134 50 0 KKAALN O=C(C[C@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253403673 572285664 /nfs/dbraw/zinc/28/56/64/572285664.db2.gz HHRDZJBMHZDDFF-HXUWFJFHSA-N 0 2 513.546 5.134 50 0 KKAALN O=C(C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253404689 572286115 /nfs/dbraw/zinc/28/61/15/572286115.db2.gz HXQWJRUCDYGXJS-SFHVURJKSA-N 0 2 523.507 5.823 50 0 KKAALN O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253405440 572286306 /nfs/dbraw/zinc/28/63/06/572286306.db2.gz IHAXXEBRVKASDS-HSZRJFAPSA-N 0 2 523.585 5.833 50 0 KKAALN O=C(C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253405440 572286307 /nfs/dbraw/zinc/28/63/07/572286307.db2.gz IHAXXEBRVKASDS-HSZRJFAPSA-N 0 2 523.585 5.833 50 0 KKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccc(OCCc3ccc4c(c3)CCO4)cc1)CC(=O)O2 ZINC000253406337 572286435 /nfs/dbraw/zinc/28/64/35/572286435.db2.gz IVHDZXGRUBNAAU-SANMLTNESA-N 0 2 506.554 5.621 50 0 KKAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1OC ZINC000253413469 572288531 /nfs/dbraw/zinc/28/85/31/572288531.db2.gz UVYZOFJZRXIVHO-MRXNPFEDSA-N 0 2 508.910 5.286 50 0 KKAALN CCCCCCN1C(=O)c2ccccc2[C@H](CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1c1ccccn1 ZINC000575443636 1071143787 /nfs/dbraw/zinc/14/37/87/1071143787.db2.gz XHTYYEWEJWBBBN-JPOXOTSHSA-N 0 2 579.701 5.398 50 0 KKAALN Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C)cc1C ZINC000254504697 1072860117 /nfs/dbraw/zinc/86/01/17/1072860117.db2.gz ZFPMFMBNJBYUSF-UHFFFAOYSA-N 0 2 557.007 5.745 50 0 KKAALN C[C@@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000682320 551524733 /nfs/dbraw/zinc/52/47/33/551524733.db2.gz ZEZGNSKLXAVYCT-SNVBAGLBSA-N 0 2 506.820 5.310 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1I)c1ccc(Cl)cc1 ZINC000000874653 551554271 /nfs/dbraw/zinc/55/42/71/551554271.db2.gz LWPDRJGPXVEAPF-UHFFFAOYSA-N 0 2 536.782 5.432 50 0 KKAALN COc1ccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)cc1 ZINC000001391897 551660986 /nfs/dbraw/zinc/66/09/86/551660986.db2.gz NFLAHMPYKQDAPL-UHFFFAOYSA-N 0 2 524.857 6.471 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(C(=O)OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404653 551661540 /nfs/dbraw/zinc/66/15/40/551661540.db2.gz GXQQGWNGYKOVHQ-VWLOTQADSA-N 0 2 532.394 5.774 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404666 551661568 /nfs/dbraw/zinc/66/15/68/551661568.db2.gz VMZKVRJBVGZVQB-SANMLTNESA-N 0 2 534.410 6.005 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404663 551661579 /nfs/dbraw/zinc/66/15/79/551661579.db2.gz BHKXKWJVOXOZNI-AREMUKBSSA-N 0 2 534.410 6.005 50 0 KKAALN O=C(Nc1cc(S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl)c1cc(Cl)cc(I)c1O ZINC000001874575 551721240 /nfs/dbraw/zinc/72/12/40/551721240.db2.gz XGTQWEPDCQCNBF-UHFFFAOYSA-N 0 2 582.630 6.042 50 0 KKAALN Cc1ccc2sc([N-]C(NC(=O)c3ccc(Cl)cc3Cl)(C(F)(F)F)C(F)(F)F)[nH+]c2c1C ZINC000002259529 551803781 /nfs/dbraw/zinc/80/37/81/551803781.db2.gz RGWYUSFHODSBRX-UHFFFAOYSA-N 0 2 516.294 6.883 50 0 KKAALN CCOC(=O)c1c(-c2ccccc2)csc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1C ZINC000002255516 552083578 /nfs/dbraw/zinc/08/35/78/552083578.db2.gz SDFKFFCWWLFSLS-UHFFFAOYSA-N 0 2 544.658 6.388 50 0 KKAALN CCCCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000002314764 552092442 /nfs/dbraw/zinc/09/24/42/552092442.db2.gz WQEXWOXCPQBAES-UHFFFAOYSA-N 0 2 505.600 5.312 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002405736 552112249 /nfs/dbraw/zinc/11/22/49/552112249.db2.gz AFIZXHOQEVQTLG-UHFFFAOYSA-N 0 2 548.690 5.717 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccc(Br)cc2)nc2ccccc21 ZINC000002741624 552171933 /nfs/dbraw/zinc/17/19/33/552171933.db2.gz CQXUBUCZGMQRON-UHFFFAOYSA-N 0 2 565.474 6.174 50 0 KKAALN O=S(=O)(CCSc1ccccc1NC(=S)Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000003045777 552275871 /nfs/dbraw/zinc/27/58/71/552275871.db2.gz LYEBVXBTICGTOY-UHFFFAOYSA-N 0 2 531.046 6.734 50 0 KKAALN O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCCc3ccccc32)c1)N1CCCc2ccccc21 ZINC000003215787 552307313 /nfs/dbraw/zinc/30/73/13/552307313.db2.gz DXKHAXGECHFIRZ-UHFFFAOYSA-N 0 2 586.113 6.327 50 0 KKAALN O=C(c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)N2CCc3ccccc32)c1)N1CCc2ccccc21 ZINC000003215942 552307445 /nfs/dbraw/zinc/30/74/45/552307445.db2.gz KWQWVXORPOEINW-UHFFFAOYSA-N 0 2 558.059 5.547 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCO2 ZINC000003282904 552336366 /nfs/dbraw/zinc/33/63/66/552336366.db2.gz HGJBPOKUZQZSOA-UHFFFAOYSA-N 0 2 503.367 5.252 50 0 KKAALN O=C(Nc1cccc(Br)c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000003286711 552337888 /nfs/dbraw/zinc/33/78/88/552337888.db2.gz OBAMQYNIBJWIPU-UHFFFAOYSA-N 0 2 516.236 5.326 50 0 KKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000003338845 552362159 /nfs/dbraw/zinc/36/21/59/552362159.db2.gz SIIZXLXWUMGVHH-GOSISDBHSA-N 0 2 506.605 5.400 50 0 KKAALN O=C(NCc1ccc(Cl)cc1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632199 552397684 /nfs/dbraw/zinc/39/76/84/552397684.db2.gz SCJBDHQZIDWOGA-UHFFFAOYSA-N 0 2 514.832 5.079 50 0 KKAALN O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632226 552397766 /nfs/dbraw/zinc/39/77/66/552397766.db2.gz PJIDJMCDVKAMME-UHFFFAOYSA-N 0 2 558.457 6.914 50 0 KKAALN COc1ccccc1NC(=O)c1c(C)c(-c2ccccc2)sc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003672006 552412485 /nfs/dbraw/zinc/41/24/85/552412485.db2.gz HQACCCWPINWHTN-UHFFFAOYSA-N 0 2 535.647 5.744 50 0 KKAALN O=C1OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21 ZINC000004284467 552456213 /nfs/dbraw/zinc/45/62/13/552456213.db2.gz OBRGVMYQZVQHGO-UHFFFAOYSA-N 0 2 633.912 6.610 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@H](C)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000006023847 552520650 /nfs/dbraw/zinc/52/06/50/552520650.db2.gz AQPNZMHYGDKXNX-JOCHJYFZSA-N 0 2 582.707 6.136 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n([C@@H](C)c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000006116216 552534897 /nfs/dbraw/zinc/53/48/97/552534897.db2.gz UKSVRQHJYVLTNY-IBGZPJMESA-N 0 2 514.607 5.480 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1 ZINC000006142947 552544593 /nfs/dbraw/zinc/54/45/93/552544593.db2.gz MNVRMGWNFWNFPM-UHFFFAOYSA-N 0 2 535.647 5.241 50 0 KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC ZINC000008397864 552997816 /nfs/dbraw/zinc/99/78/16/552997816.db2.gz RRGQVCDYKCICLJ-UHFFFAOYSA-N 0 2 510.594 5.674 50 0 KKAALN COc1cccc2ccc(/C=C/c3cc(I)c(O)c(I)c3)nc21 ZINC000008397915 552997832 /nfs/dbraw/zinc/99/78/32/552997832.db2.gz IZEFANBHJPOQCO-FNORWQNLSA-N 0 2 529.115 5.329 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008595717 553089167 /nfs/dbraw/zinc/08/91/67/553089167.db2.gz VXUSDLOKSZMEIH-NDEPHWFRSA-N 0 2 527.577 5.419 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008771889 553141226 /nfs/dbraw/zinc/14/12/26/553141226.db2.gz WEYALOPGFBMHQL-DEOSSOPVSA-N 0 2 508.803 6.641 50 0 KKAALN Cc1[nH]c2c(cccc2C(F)(F)F)c1CCNC(Nc1ccc(C)cc1)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000008777877 553143135 /nfs/dbraw/zinc/14/31/35/553143135.db2.gz VNIYIOHONHXTGW-LCUIJRPUSA-N 0 2 579.554 5.681 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432190 553261633 /nfs/dbraw/zinc/26/16/33/553261633.db2.gz MBRKDKZRVJJSIC-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432211 553261951 /nfs/dbraw/zinc/26/19/51/553261951.db2.gz ZWHPNWDDSDDYRV-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000009432271 553262186 /nfs/dbraw/zinc/26/21/86/553262186.db2.gz CEABVFOEOKXODR-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432255 553262228 /nfs/dbraw/zinc/26/22/28/553262228.db2.gz INMHOLSOUSTYBB-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000009432293 553262350 /nfs/dbraw/zinc/26/23/50/553262350.db2.gz SGEPEDFJPZLHSC-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432301 553262467 /nfs/dbraw/zinc/26/24/67/553262467.db2.gz GQKRCCDFGBUSHB-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432288 553262476 /nfs/dbraw/zinc/26/24/76/553262476.db2.gz UVROHKZUUBWYOY-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000009597364 553283782 /nfs/dbraw/zinc/28/37/82/553283782.db2.gz NKDZKOJRVYSLCJ-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN CCOc1cc([C@@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O ZINC000009679066 553296054 /nfs/dbraw/zinc/29/60/54/553296054.db2.gz WLRBRPGZPSWIET-RUZDIDTESA-N 0 2 520.383 5.702 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679083 553296068 /nfs/dbraw/zinc/29/60/68/553296068.db2.gz AMGUFBQVVLNPJB-VWLOTQADSA-N 0 2 520.383 5.702 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679610 553296276 /nfs/dbraw/zinc/29/62/76/553296276.db2.gz BAGKKUJVVLSRHI-QFIPXVFZSA-N 0 2 508.397 5.827 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679441 553296430 /nfs/dbraw/zinc/29/64/30/553296430.db2.gz VCAGZWLAFITYBJ-MHZLTWQESA-N 0 2 513.550 5.116 50 0 KKAALN O=C([O-])c1cc([NH2+]Cc2cc(Br)ccc2OCc2ccccc2F)ccc1N1CCOCC1 ZINC000009906126 553315521 /nfs/dbraw/zinc/31/55/21/553315521.db2.gz SUOWLJJPPUFJJI-UHFFFAOYSA-N 0 2 515.379 5.314 50 0 KKAALN CCCC[C@@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c(O)c1 ZINC000011677890 553340176 /nfs/dbraw/zinc/34/01/76/553340176.db2.gz XVAMCHGMPYWHNL-MKPDMIMOSA-N 0 2 627.826 9.483 50 0 world KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(OC(F)F)cc2)ccc1Cl ZINC000015980907 553548663 /nfs/dbraw/zinc/54/86/63/553548663.db2.gz GNZOWVVRCDKQON-UHFFFAOYSA-N 0 2 513.975 5.560 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1Oc1ccc(C(F)(F)F)cc1N ZINC000016214990 553556783 /nfs/dbraw/zinc/55/67/83/553556783.db2.gz UEHYUHKEPITMFF-UHFFFAOYSA-N 0 2 517.504 5.235 50 0 KKAALN CCOC(=O)c1ccc(Nc2nc3cc(C)c(C)cc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016687881 553572723 /nfs/dbraw/zinc/57/27/23/553572723.db2.gz FYVUFELXAOOEJJ-UHFFFAOYSA-N 0 2 511.003 5.621 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020135134 553593240 /nfs/dbraw/zinc/59/32/40/553593240.db2.gz DHSXOTHNKPFALJ-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000020135566 553593524 /nfs/dbraw/zinc/59/35/24/553593524.db2.gz OSGHVCHTVZHCBR-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490590 553660702 /nfs/dbraw/zinc/66/07/02/553660702.db2.gz SFROHCJSYFUVCY-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490582 553660771 /nfs/dbraw/zinc/66/07/71/553660771.db2.gz OSPOSOQUQVFKEM-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490580 553660795 /nfs/dbraw/zinc/66/07/95/553660795.db2.gz OSPOSOQUQVFKEM-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490564 553660807 /nfs/dbraw/zinc/66/08/07/553660807.db2.gz XMPLHIXGFUECHQ-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490598 553661143 /nfs/dbraw/zinc/66/11/43/553661143.db2.gz JWFIYBHWKDMLJS-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1 ZINC000020490652 553661155 /nfs/dbraw/zinc/66/11/55/553661155.db2.gz YUAPJFXHQIUYKS-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020490650 553661199 /nfs/dbraw/zinc/66/11/99/553661199.db2.gz SFXFKDCTIODRTN-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490737 553661900 /nfs/dbraw/zinc/66/19/00/553661900.db2.gz LSHIPAVOHBIASB-LOSJGSFVSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020490723 553661929 /nfs/dbraw/zinc/66/19/29/553661929.db2.gz ZYNFNFCPACVEDF-LADGPHEKSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490865 553662872 /nfs/dbraw/zinc/66/28/72/553662872.db2.gz APFGQZCEVKLPJB-SVBPBHIXSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490859 553662953 /nfs/dbraw/zinc/66/29/53/553662953.db2.gz WGDFYHIRPMGLPK-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490932 553663377 /nfs/dbraw/zinc/66/33/77/553663377.db2.gz YKMMZLAVIHGLEM-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020491014 553663667 /nfs/dbraw/zinc/66/36/67/553663667.db2.gz MDKGUXZPXLFGRR-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000020491177 553664408 /nfs/dbraw/zinc/66/44/08/553664408.db2.gz YMDKYNSIBWCEDO-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020849979 553699366 /nfs/dbraw/zinc/69/93/66/553699366.db2.gz VPUNHHDTKNXPIA-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000020903612 553701489 /nfs/dbraw/zinc/70/14/89/553701489.db2.gz ZPYLKQAXITUTBB-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903565 553701520 /nfs/dbraw/zinc/70/15/20/553701520.db2.gz FWBOECHMLJFCPK-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020903756 553702173 /nfs/dbraw/zinc/70/21/73/553702173.db2.gz GFYHTSIAAUXIQT-SVBPBHIXSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020903718 553702258 /nfs/dbraw/zinc/70/22/58/553702258.db2.gz BNURSXRXULOLHR-LOSJGSFVSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020903801 553702582 /nfs/dbraw/zinc/70/25/82/553702582.db2.gz QEPKZKSSNHUSPH-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903948 553702932 /nfs/dbraw/zinc/70/29/32/553702932.db2.gz ZQOUHGJPEHYKGQ-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903929 553702945 /nfs/dbraw/zinc/70/29/45/553702945.db2.gz GVJSPWQIAYAKHP-JTHBVZDNSA-N 0 2 504.637 5.325 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903980 553703198 /nfs/dbraw/zinc/70/31/98/553703198.db2.gz BIWPETDRZUVURN-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020904002 553703271 /nfs/dbraw/zinc/70/32/71/553703271.db2.gz SIEFSQLMHKXBQS-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904101 553703702 /nfs/dbraw/zinc/70/37/02/553703702.db2.gz URRGQFPBEXVIME-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN COC(=O)C[C@H](c1ccc(OC)c(OC(C)C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114253 553725073 /nfs/dbraw/zinc/72/50/73/553725073.db2.gz XHEOIOMNIWDMFY-OAQYLSRUSA-N 0 2 504.535 5.362 50 0 biogenic KKAALN COC(=O)C[C@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115187 553725669 /nfs/dbraw/zinc/72/56/69/553725669.db2.gz JRAZFLUTTVOOOC-GOSISDBHSA-N 0 2 518.905 5.326 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116238 553726919 /nfs/dbraw/zinc/72/69/19/553726919.db2.gz HQEROINPMXLZCG-OAQYLSRUSA-N 0 2 504.535 5.362 50 0 biogenic KKAALN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022790678 553750585 /nfs/dbraw/zinc/75/05/85/553750585.db2.gz ZTAMFMMZHULSBR-XRKRLSELSA-N 0 2 518.057 5.168 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccc(F)cc1 ZINC000097948252 553792222 /nfs/dbraw/zinc/79/22/22/553792222.db2.gz AZJMEHYXZJJDPA-UHFFFAOYSA-N 0 2 559.432 5.713 50 0 KKAALN O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000029493111 553846080 /nfs/dbraw/zinc/84/60/80/553846080.db2.gz LMCCGTBRVLLOFZ-UHFFFAOYSA-N 0 2 672.251 5.057 50 0 KKAALN O=C(c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCN(Cc3ccccc3)CC2)c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000029493111 553846084 /nfs/dbraw/zinc/84/60/84/553846084.db2.gz LMCCGTBRVLLOFZ-UHFFFAOYSA-N 0 2 672.251 5.057 50 0 KKAALN O=S(=O)(Nc1ccc(Cn2cnc(-c3nc(-c4ccc(Cl)cc4)no3)c2)cc1)c1ccccc1F ZINC000033254932 553914230 /nfs/dbraw/zinc/91/42/30/553914230.db2.gz QIQNCBDNKMGPOM-UHFFFAOYSA-N 0 2 509.950 5.242 50 0 KKAALN Cc1ccc(C(C)C)c(Oc2ccccc2NC(=O)c2cc(I)cc(I)c2O)c1 ZINC000033353761 553926785 /nfs/dbraw/zinc/92/67/85/553926785.db2.gz SILILJCSSRGVLK-UHFFFAOYSA-N 0 2 613.233 7.078 50 0 KKAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 ZINC000033355674 553936043 /nfs/dbraw/zinc/93/60/43/553936043.db2.gz JCXZJWQEMCNRSG-UHFFFAOYSA-N 0 2 528.453 5.403 50 0 KKAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1 ZINC000033355674 553936047 /nfs/dbraw/zinc/93/60/47/553936047.db2.gz JCXZJWQEMCNRSG-UHFFFAOYSA-N 0 2 528.453 5.403 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000033357664 553949952 /nfs/dbraw/zinc/94/99/52/553949952.db2.gz BTWQNTNQAXRYOM-XUZZJYLKSA-N 0 2 550.999 5.386 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(CC)cc3)=NC2=O)cc1 ZINC000033357694 553950325 /nfs/dbraw/zinc/95/03/25/553950325.db2.gz RXLTZJWIMYHFFZ-RRPNLBNLSA-N 0 2 554.672 5.604 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971995 553965113 /nfs/dbraw/zinc/96/51/13/553965113.db2.gz YJQZUVGMACEXRA-SANMLTNESA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971995 553965117 /nfs/dbraw/zinc/96/51/17/553965117.db2.gz YJQZUVGMACEXRA-SANMLTNESA-N 0 2 566.606 6.196 50 0 biogenic KKAALN CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@H](C)c1ccccc1 ZINC000097976912 553973455 /nfs/dbraw/zinc/97/34/55/553973455.db2.gz QJOAVJWTWWZDQF-NEPJUHHUSA-N 0 2 675.086 5.652 50 0 KKAALN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1OC ZINC000098000385 554050545 /nfs/dbraw/zinc/05/05/45/554050545.db2.gz ORBFLPYQDXLPKA-MUUNZHRXSA-N 0 2 567.609 6.137 50 0 KKAALN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1nonc1NC(=O)c1c(C)onc1-c1c(Cl)cccc1Cl ZINC000098005189 554057445 /nfs/dbraw/zinc/05/74/45/554057445.db2.gz VOPDFLAJHWAXFU-UHFFFAOYSA-N 0 2 608.225 7.115 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)N4CCCC4)o3)n2)cc1OC ZINC000098015045 554095216 /nfs/dbraw/zinc/09/52/16/554095216.db2.gz UIWMZBKNYMZDDU-UHFFFAOYSA-N 0 2 538.714 5.592 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 ZINC000040485258 554286910 /nfs/dbraw/zinc/28/69/10/554286910.db2.gz BAEYWRQTLUNWQN-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000040485279 554286926 /nfs/dbraw/zinc/28/69/26/554286926.db2.gz ZWZYRSZVZBEQLB-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000040484956 554286973 /nfs/dbraw/zinc/28/69/73/554286973.db2.gz XWGDYRGPZWFLEK-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN O=C(c1cc(Cl)c(Cl)n1-c1c(Cl)c(Cl)[nH]c1C(=O)c1ccccc1O)c1ccccc1O ZINC000043207346 554298113 /nfs/dbraw/zinc/29/81/13/554298113.db2.gz QYPJBTMRYKRTFG-UHFFFAOYSA-N 0 2 510.160 6.292 50 0 in-vitro KKAALN CCn1c2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)c(Sc3ccccc3)cc2n(CC)c1=O ZINC000045941055 554316384 /nfs/dbraw/zinc/31/63/84/554316384.db2.gz LDGYLUVRIFMYLC-UHFFFAOYSA-N 0 2 518.060 5.457 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C)cc1 ZINC000100430169 554390964 /nfs/dbraw/zinc/39/09/64/554390964.db2.gz SPFUCXABRSQAOZ-UHFFFAOYSA-N 0 2 530.592 5.327 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C)c(C)c3)c3cccc4c3c2NC4=O)cc1C ZINC000059504227 554400530 /nfs/dbraw/zinc/40/05/30/554400530.db2.gz KQRDJSUQTAPXKL-UHFFFAOYSA-N 0 2 535.647 5.241 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500007 554405509 /nfs/dbraw/zinc/40/55/09/554405509.db2.gz BCHFFEHODCIQEY-PXJZQJOASA-N 0 2 527.068 6.944 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Cl)cc(Cl)c1O ZINC000100502550 554406376 /nfs/dbraw/zinc/40/63/76/554406376.db2.gz UCHHWZXNKIAJTC-UHFFFAOYSA-N 0 2 521.404 6.279 50 0 KKAALN CCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 ZINC000100504382 554407317 /nfs/dbraw/zinc/40/73/17/554407317.db2.gz HCSXFXZXCJXURF-UHFFFAOYSA-N 0 2 512.429 6.036 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C/c1cccc(Br)c1)NC(=O)c1ccccc1 ZINC000100542603 554413387 /nfs/dbraw/zinc/41/33/87/554413387.db2.gz YFNQLBRSAMQXAK-JWGURIENSA-N 0 2 583.489 5.116 50 0 KKAALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000100547418 554414396 /nfs/dbraw/zinc/41/43/96/554414396.db2.gz RTZRBGIMGZBUQT-NSOVKSMOSA-N 0 2 508.622 5.787 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1Cl ZINC000100617208 554432964 /nfs/dbraw/zinc/43/29/64/554432964.db2.gz BQBCBKDKDJSCPL-UHFFFAOYSA-N 0 2 607.110 7.507 50 0 KKAALN CCOc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000100702173 554452291 /nfs/dbraw/zinc/45/22/91/554452291.db2.gz WGTVOCAPLRKMNW-DAFNUICNSA-N 0 2 530.722 6.026 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101010194 554557409 /nfs/dbraw/zinc/55/74/09/554557409.db2.gz GJQYATKXQARDBG-OAQYLSRUSA-N 0 2 516.385 5.581 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000101207929 554677371 /nfs/dbraw/zinc/67/73/71/554677371.db2.gz CKXIUWLCPFUSTG-ANOKCIKSSA-N 0 2 536.678 6.364 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289680 554707139 /nfs/dbraw/zinc/70/71/39/554707139.db2.gz FUDBPMBBZUCBEX-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000101289561 554707256 /nfs/dbraw/zinc/70/72/56/554707256.db2.gz FIQXLMRBKZELMK-JYFHCDHNSA-N 0 2 528.634 5.190 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101289914 554707405 /nfs/dbraw/zinc/70/74/05/554707405.db2.gz GEKURBNZFBEVIG-GOTSBHOMSA-N 0 2 523.445 6.171 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101289907 554707498 /nfs/dbraw/zinc/70/74/98/554707498.db2.gz IMDRRPBWIPIFPL-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101290309 554707769 /nfs/dbraw/zinc/70/77/69/554707769.db2.gz YPCBDRVGXHKODS-FTJBHMTQSA-N 0 2 563.079 5.925 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000101291695 554708540 /nfs/dbraw/zinc/70/85/40/554708540.db2.gz UABLZPMDTBAPGO-PKTZIBPZSA-N 0 2 541.435 6.310 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c(C)c1 ZINC000101291643 554708551 /nfs/dbraw/zinc/70/85/51/554708551.db2.gz UGIDRQUESZCQGS-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(Br)cc3)[nH]2)cc1 ZINC000101291216 554708655 /nfs/dbraw/zinc/70/86/55/554708655.db2.gz FYOZOOFTYPKFGY-UHFFFAOYSA-N 0 2 542.480 5.711 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(Br)cc3)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000101291216 554708656 /nfs/dbraw/zinc/70/86/56/554708656.db2.gz FYOZOOFTYPKFGY-UHFFFAOYSA-N 0 2 542.480 5.711 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101291714 554708683 /nfs/dbraw/zinc/70/86/83/554708683.db2.gz VQVIDJQLNDFBRO-JWQCQUIFSA-N 0 2 551.043 6.056 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000101291702 554708688 /nfs/dbraw/zinc/70/86/88/554708688.db2.gz UABLZPMDTBAPGO-DHIUTWEWSA-N 0 2 541.435 6.310 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101292845 554709450 /nfs/dbraw/zinc/70/94/50/554709450.db2.gz FZGXEXVSKDRDTN-ZEQRLZLVSA-N 0 2 555.006 5.805 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(Br)c4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101292600 554709466 /nfs/dbraw/zinc/70/94/66/554709466.db2.gz CIGXNPFGBQBYGI-RPWUZVMVSA-N 0 2 565.468 6.075 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1OC ZINC000101292930 554709588 /nfs/dbraw/zinc/70/95/88/554709588.db2.gz VQSAHIXOYIKBJM-RPLLCQBOSA-N 0 2 560.651 5.638 50 0 KKAALN Cc1ccc(C)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101292911 554709634 /nfs/dbraw/zinc/70/96/34/554709634.db2.gz KCQBCZGLFKXDPE-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292897 554709670 /nfs/dbraw/zinc/70/96/70/554709670.db2.gz WACZCPCIOXGTFU-XZOQPEGZSA-N 0 2 587.421 6.044 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1OC ZINC000101293120 554709859 /nfs/dbraw/zinc/70/98/59/554709859.db2.gz IPXIODQXOAPILR-OZXSUGGESA-N 0 2 546.624 5.329 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000101293397 554710077 /nfs/dbraw/zinc/71/00/77/554710077.db2.gz AXYCOIVCORFPAX-BJKOFHAPSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101294156 554710675 /nfs/dbraw/zinc/71/06/75/554710675.db2.gz HFXGHFLGFDHHFA-DNQXCXABSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(OC)cc(OC)c3)S2)cc1 ZINC000101294236 554710968 /nfs/dbraw/zinc/71/09/68/554710968.db2.gz RUFIAPQFHROTRI-UIOOFZCWSA-N 0 2 579.078 5.544 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101294813 554711583 /nfs/dbraw/zinc/71/15/83/554711583.db2.gz BZTQOTYLQTYJFR-RPLLCQBOSA-N 0 2 558.660 5.199 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101295355 554711952 /nfs/dbraw/zinc/71/19/52/554711952.db2.gz HALYCKBYTJHWQT-RPLLCQBOSA-N 0 2 542.661 5.444 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101295392 554711958 /nfs/dbraw/zinc/71/19/58/554711958.db2.gz GGTFMWKOCGVXAN-FTJBHMTQSA-N 0 2 540.645 5.350 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101295352 554712001 /nfs/dbraw/zinc/71/20/01/554712001.db2.gz HALYCKBYTJHWQT-SQHAQQRYSA-N 0 2 542.661 5.444 50 0 KKAALN O=C(NCCc1ccccc1)C1CCC(Cn2c(=O)c3ccccc3n(Cc3c(F)cccc3Cl)c2=O)CC1 ZINC000101331614 554732448 /nfs/dbraw/zinc/73/24/48/554732448.db2.gz XOPKDMZRZFAUJY-UHFFFAOYSA-N 0 2 548.058 5.169 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)cc1 ZINC000101380770 554748027 /nfs/dbraw/zinc/74/80/27/554748027.db2.gz XIIUGWSDVXSRDP-WCWDXBQESA-N 0 2 563.839 5.410 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]c2ccc(F)cc12)c1ccc(Cl)cc1 ZINC000101380787 554748076 /nfs/dbraw/zinc/74/80/76/554748076.db2.gz JIXBLBDCPRYLFQ-WCWDXBQESA-N 0 2 581.829 5.549 50 0 KKAALN Cc1[nH]c2ccc(Br)cc2c1CCNC(c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101380896 554748358 /nfs/dbraw/zinc/74/83/58/554748358.db2.gz KAXOJRYQZXCBLM-OCEACIFDSA-N 0 2 557.448 5.374 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(Br)cc43)c3ccc(C)cc3)C2=O)cc1 ZINC000101380851 554748373 /nfs/dbraw/zinc/74/83/73/554748373.db2.gz HLGJGDRGRQCLAA-CYYJNZCTSA-N 0 2 587.474 5.382 50 0 KKAALN COc1ccc(NC(=O)c2csc(COc3ccc4c(c3)[C@@H](c3ccc(F)cc3)N(C(C)=O)CC4)n2)cc1 ZINC000101450935 554775448 /nfs/dbraw/zinc/77/54/48/554775448.db2.gz KHSZKIHVKZARTN-MUUNZHRXSA-N 0 2 531.609 5.616 50 0 KKAALN CC(C)(C)c1ccc(-c2nc3cc(NC(=O)/C=C\c4ccc(-c5ccc(Cl)cc5Cl)o4)ccc3o2)cc1 ZINC000101450304 554775451 /nfs/dbraw/zinc/77/54/51/554775451.db2.gz NXIFPONVAVFHMT-PTNGSMBKSA-N 0 2 531.439 9.011 50 0 KKAALN CC(=O)Oc1c(Br)cc(C2=NN(C(C)=O)[C@@H](c3cccc(Br)c3)O2)cc1Br ZINC000101580731 554799809 /nfs/dbraw/zinc/79/98/09/554799809.db2.gz VCZKIBRQPSSASU-GOSISDBHSA-N 0 2 561.024 5.139 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccccc2F)nn1-c1cccc(C)c1C ZINC000101582875 554800778 /nfs/dbraw/zinc/80/07/78/554800778.db2.gz OBXZCRKZBKRGQC-UHFFFAOYSA-N 0 2 533.603 7.448 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(F)cc1 ZINC000101616362 554806145 /nfs/dbraw/zinc/80/61/45/554806145.db2.gz ZOOQAXXNISEIJV-UHFFFAOYSA-N 0 2 604.638 6.633 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101969354 554854729 /nfs/dbraw/zinc/85/47/29/554854729.db2.gz LSKCJZNYUZMMJZ-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101969351 554854840 /nfs/dbraw/zinc/85/48/40/554854840.db2.gz LSKCJZNYUZMMJZ-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969270 554854887 /nfs/dbraw/zinc/85/48/87/554854887.db2.gz KSXFNVUGUHMKDZ-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969283 554854898 /nfs/dbraw/zinc/85/48/98/554854898.db2.gz GIXXUUBSDCOMCP-RSXGOPAZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969410 554854998 /nfs/dbraw/zinc/85/49/98/554854998.db2.gz HDVWWAGAIOXZIR-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969458 554855019 /nfs/dbraw/zinc/85/50/19/554855019.db2.gz BNMGNNMWEYNDHQ-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969561 554855363 /nfs/dbraw/zinc/85/53/63/554855363.db2.gz KOUZXTFINNESJE-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969789 554855627 /nfs/dbraw/zinc/85/56/27/554855627.db2.gz UFFRIQSKMCZCFW-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969669 554855650 /nfs/dbraw/zinc/85/56/50/554855650.db2.gz OXZPLGYQBLTDFE-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969666 554855665 /nfs/dbraw/zinc/85/56/65/554855665.db2.gz OXZPLGYQBLTDFE-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969940 554856104 /nfs/dbraw/zinc/85/61/04/554856104.db2.gz FEFXKZVJFBJRDL-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101970070 554856539 /nfs/dbraw/zinc/85/65/39/554856539.db2.gz UXXVIPYFAAZONH-CLJLJLNGSA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970138 554856548 /nfs/dbraw/zinc/85/65/48/554856548.db2.gz BEMALAIIJYNXAI-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970190 554856582 /nfs/dbraw/zinc/85/65/82/554856582.db2.gz XQTIVIIRMYMTQX-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970372 554856844 /nfs/dbraw/zinc/85/68/44/554856844.db2.gz FBVZQYQROFJTOC-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101970309 554857006 /nfs/dbraw/zinc/85/70/06/554857006.db2.gz OBYPRLXECXKBTO-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1C ZINC000101970425 554857299 /nfs/dbraw/zinc/85/72/99/554857299.db2.gz MHEGWZIVQWGGHK-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101970517 554857310 /nfs/dbraw/zinc/85/73/10/554857310.db2.gz ZTSOOVRLQIWOJI-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1F ZINC000101970500 554857348 /nfs/dbraw/zinc/85/73/48/554857348.db2.gz OSMYIMGJOPAEGX-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970544 554857670 /nfs/dbraw/zinc/85/76/70/554857670.db2.gz PHKSWHKLTNTDDX-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000101970751 554857922 /nfs/dbraw/zinc/85/79/22/554857922.db2.gz JFHLJJGBSNPWMI-VWNXMTODSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970899 554858230 /nfs/dbraw/zinc/85/82/30/554858230.db2.gz VBSIOQWTDPIAIE-AHWVRZQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970911 554858403 /nfs/dbraw/zinc/85/84/03/554858403.db2.gz VBSIOQWTDPIAIE-AOYPEHQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)c1 ZINC000101971052 554858525 /nfs/dbraw/zinc/85/85/25/554858525.db2.gz SYPNORSLCICOSW-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000101971005 554858544 /nfs/dbraw/zinc/85/85/44/554858544.db2.gz AONUDCBAFBPMDW-ILBGXUMGSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101971273 554859015 /nfs/dbraw/zinc/85/90/15/554859015.db2.gz NYDXUDWSHSCWBW-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc(OC)c1 ZINC000101971380 554859231 /nfs/dbraw/zinc/85/92/31/554859231.db2.gz JHZLBCRCRULECL-FTJBHMTQSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101971667 554859535 /nfs/dbraw/zinc/85/95/35/554859535.db2.gz PJNQTXWOWDZIQB-AZGAKELHSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101971671 554859547 /nfs/dbraw/zinc/85/95/47/554859547.db2.gz PJNQTXWOWDZIQB-AOYPEHQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971698 554859767 /nfs/dbraw/zinc/85/97/67/554859767.db2.gz SMOQTZODTDEYRZ-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971730 554859784 /nfs/dbraw/zinc/85/97/84/554859784.db2.gz QDXMUTAPWUSBME-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972270 554860066 /nfs/dbraw/zinc/86/00/66/554860066.db2.gz OXVVRSQYHCBNEG-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101972241 554860075 /nfs/dbraw/zinc/86/00/75/554860075.db2.gz LORQVQLZWUFAEN-FTJBHMTQSA-N 0 2 528.634 5.272 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101972118 554860110 /nfs/dbraw/zinc/86/01/10/554860110.db2.gz NBLVUHBTXJKVQZ-FTJBHMTQSA-N 0 2 531.081 6.389 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101972366 554860341 /nfs/dbraw/zinc/86/03/41/554860341.db2.gz DUWUBMMXWPYYMY-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972699 554861005 /nfs/dbraw/zinc/86/10/05/554861005.db2.gz FWODGPONXMSNCE-DQEYMECFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101972659 554861081 /nfs/dbraw/zinc/86/10/81/554861081.db2.gz MAJOGCJQXBKICW-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101972927 554861233 /nfs/dbraw/zinc/86/12/33/554861233.db2.gz OOFDGLONQKMQMH-FTJBHMTQSA-N 0 2 530.625 5.711 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101972991 554861627 /nfs/dbraw/zinc/86/16/27/554861627.db2.gz DXUOVWNBCLQVNN-XZOQPEGZSA-N 0 2 542.970 5.935 50 0 KKAALN Cc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973304 554862059 /nfs/dbraw/zinc/86/20/59/554862059.db2.gz XEELEVNGLPCRFK-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2cccc(C)c2)=NC1=O ZINC000101973298 554862067 /nfs/dbraw/zinc/86/20/67/554862067.db2.gz CHCHUPPQHKUGGD-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN CC(C)CNC(=O)c1cc2cc(NS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc2n1Cc1ccc(F)cc1 ZINC000102144668 554889022 /nfs/dbraw/zinc/88/90/22/554889022.db2.gz MZGGNCRWPNIPKO-UHFFFAOYSA-N 0 2 547.574 6.034 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102424762 554925580 /nfs/dbraw/zinc/92/55/80/554925580.db2.gz ZGDFIDOUROUGJN-NRFANRHFSA-N 0 2 600.697 6.275 50 0 KKAALN CCOc1ccc(-c2nsc(NC(=O)c3ccc(S(=O)(=O)c4ccc(Br)cc4)o3)n2)cc1 ZINC000102436107 554928279 /nfs/dbraw/zinc/92/82/79/554928279.db2.gz PRKCMZZTPMKFSV-UHFFFAOYSA-N 0 2 534.413 5.044 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102438057 554928894 /nfs/dbraw/zinc/92/88/94/554928894.db2.gz CVSFUPNKWMILJX-NRFANRHFSA-N 0 2 617.152 6.789 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc(OC)c1 ZINC000102810987 555074796 /nfs/dbraw/zinc/07/47/96/555074796.db2.gz ZRLNGDSPGUQMEA-IZZNHLLZSA-N 0 2 563.079 5.844 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3Cl)=NC2=O)c1 ZINC000102810584 555074805 /nfs/dbraw/zinc/07/48/05/555074805.db2.gz DMIKSPDQMOBWHC-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)c1 ZINC000102926451 555150910 /nfs/dbraw/zinc/15/09/10/555150910.db2.gz DTMMUPWSAWXHMS-UHFFFAOYSA-N 0 2 593.662 5.431 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1ccc(OCc2ccccc2)cc1 ZINC000102937169 555165218 /nfs/dbraw/zinc/16/52/18/555165218.db2.gz SNBIBWWTBJJFMS-UHFFFAOYSA-N 0 2 601.500 5.686 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1F ZINC000102973362 555183282 /nfs/dbraw/zinc/18/32/82/555183282.db2.gz AZOHANADAZJYGC-UHFFFAOYSA-N 0 2 590.655 6.993 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)N3CCCCC3)c(Cl)cc2Cl)cc1Cl ZINC000102975357 555185500 /nfs/dbraw/zinc/18/55/00/555185500.db2.gz WAKYCUPWFPNKAT-CYBMUJFWSA-N 0 2 579.886 5.023 50 0 KKAALN O=C(NCc1ccncc1)c1csc(COc2ccc3c(c2)[C@H](c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1 ZINC000102977531 555186834 /nfs/dbraw/zinc/18/68/34/555186834.db2.gz YCYGLUAKCOAGSE-NDEPHWFRSA-N 0 2 542.636 5.070 50 0 KKAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N1N=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1 ZINC000103077561 555256113 /nfs/dbraw/zinc/25/61/13/555256113.db2.gz QAFTVBZYOBFYCY-GDLZYMKVSA-N 0 2 595.702 6.237 50 0 KKAALN CCOC(=O)Nc1ccc2c(COC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)cc(=O)oc2c1 ZINC000103105644 555282676 /nfs/dbraw/zinc/28/26/76/555282676.db2.gz MZKXCQYTOJZZKM-UHFFFAOYSA-N 0 2 591.425 5.826 50 0 KKAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000103174105 555326777 /nfs/dbraw/zinc/32/67/77/555326777.db2.gz MUYNTSPHTINIKT-VIICAESSSA-N 0 2 578.444 5.339 50 0 KKAALN COc1ccc(/C=C2/CCC[C@@H]3C2=NN(C(=O)Cn2nc(C(F)(F)F)cc2C)[C@@H]3c2ccc(OC)cc2)cc1 ZINC000103770766 555474787 /nfs/dbraw/zinc/47/47/87/555474787.db2.gz FDRUPKQLTHUXBZ-QJSZAAJMSA-N 0 2 538.570 6.051 50 0 KKAALN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@H+]21 ZINC000049649936 571360769 /nfs/dbraw/zinc/36/07/69/571360769.db2.gz PVORPPZFOCAFCM-NCRFVDKVSA-N 0 2 511.021 6.054 50 0 KKAALN CCCCCOC1=CC[C@@H](C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)C=C1 ZINC000135740179 571448923 /nfs/dbraw/zinc/44/89/23/571448923.db2.gz TWDZBNIGWDYNEY-DEOSSOPVSA-N 0 2 524.665 6.885 50 0 KKAALN Cc1[nH]c2ccc(Br)cc2c1CCNC(c1ccc(Cl)cc1)=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000150349402 571461419 /nfs/dbraw/zinc/46/14/19/571461419.db2.gz XOWDKJCIPYCBJJ-OCOZRVBESA-N 0 2 656.762 6.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392208 571474444 /nfs/dbraw/zinc/47/44/44/571474444.db2.gz NRGJJSBXVDCEOG-JTSJOTPCSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392208 571474446 /nfs/dbraw/zinc/47/44/46/571474446.db2.gz NRGJJSBXVDCEOG-JTSJOTPCSA-N 0 2 801.778 8.171 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Br)cc(Br)c1O ZINC000150397176 571476841 /nfs/dbraw/zinc/47/68/41/571476841.db2.gz CMSGPAZNAQJWTB-UHFFFAOYSA-N 0 2 636.123 8.500 50 0 KKAALN COc1ccc(Cn2c3nc4ccccc4nc3c(S(=O)(=O)c3ccccc3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000150424865 571489519 /nfs/dbraw/zinc/48/95/19/571489519.db2.gz YBHWTDZEPGTLRA-UHFFFAOYSA-N 0 2 634.739 6.428 50 0 KKAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2cccc(F)c2)CC1 ZINC000150430865 571493347 /nfs/dbraw/zinc/49/33/47/571493347.db2.gz GMFCUVJBTFXCEM-UHFFFAOYSA-N 0 2 675.661 5.408 50 0 KKAALN CCOc1cc(C(c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c(Cl)cc1O ZINC000150431772 571493670 /nfs/dbraw/zinc/49/36/70/571493670.db2.gz CZDHWGCUCKUAQM-MGBGTMOVSA-N 0 2 724.044 9.636 50 0 KKAALN CCn1c2ccccc2c2cc(NC(=O)c3ccc(Cl)c(S(=O)(=O)Nc4ccccc4C(=O)Nc4ccc5c(c4)c4ccccc4n5CC)c3)ccc21 ZINC000150435593 571495470 /nfs/dbraw/zinc/49/54/70/571495470.db2.gz RYDAQGQBFINZFQ-UHFFFAOYSA-N 0 2 740.285 9.901 50 0 KKAALN O=C(c1cc(S(=O)(=O)Nc2ccc(F)cc2)c(Cl)cc1Cl)N1CCN(C(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)c(Cl)cc2Cl)CC1 ZINC000150451231 571502843 /nfs/dbraw/zinc/50/28/43/571502843.db2.gz HHSPNAHPLFBHPA-UHFFFAOYSA-N 0 2 778.470 6.778 50 0 KKAALN CCN(CC)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1S(=O)(=O)Nc1ccccc1OC ZINC000150451426 571502908 /nfs/dbraw/zinc/50/29/08/571502908.db2.gz JGWVHXDRNKZBEI-UHFFFAOYSA-N 0 2 678.877 7.001 50 0 KKAALN Cc1nn(-c2ccccc2)c(Oc2ccc(-c3ccccc3)cc2)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000150481316 571512592 /nfs/dbraw/zinc/51/25/92/571512592.db2.gz YWMFKCALLDBZDY-UHFFFAOYSA-N 0 2 684.800 9.220 50 0 KKAALN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)c1 ZINC000226856889 572143967 /nfs/dbraw/zinc/14/39/67/572143967.db2.gz KSEFCHOPRDBGJY-CTMYTVLESA-N 0 2 541.607 5.336 50 0 KKAALN COc1ccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)cc1 ZINC000230011255 572178574 /nfs/dbraw/zinc/17/85/74/572178574.db2.gz PPUSSIGHBALZGZ-BSYZOHBLSA-N 0 2 570.645 5.950 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000245309384 572227466 /nfs/dbraw/zinc/22/74/66/572227466.db2.gz CKXIUWLCPFUSTG-ALBQUZEBSA-N 0 2 536.678 6.364 50 0 KKAALN CC(C)CN(C[C@H]1C[N@@H+](Cc2cccc(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326661 572233034 /nfs/dbraw/zinc/23/30/34/572233034.db2.gz GSVGNCIRFXJYSG-YWEHKCAJSA-N 0 2 530.581 6.998 50 0 KKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000248068317 572253127 /nfs/dbraw/zinc/25/31/27/572253127.db2.gz XVVLDQBZPZZEGV-LNWKWYTESA-N 0 2 610.306 6.079 50 0 KKAALN COc1ccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000248337252 572258296 /nfs/dbraw/zinc/25/82/96/572258296.db2.gz PPUSSIGHBALZGZ-HXBWQCRLSA-N 0 2 570.645 5.950 50 0 KKAALN O=C1C[C@@H](c2ccccc2OCc2ccccn2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412639 572288087 /nfs/dbraw/zinc/28/80/87/572288087.db2.gz RPGGGJSIMJHOAB-NRFANRHFSA-N 0 2 525.944 6.234 50 0 KKAALN COc1cc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000253414382 572288816 /nfs/dbraw/zinc/28/88/16/572288816.db2.gz XHFKVCPLDKGMLH-FQEVSTJZSA-N 0 2 515.562 5.120 50 0 KKAALN COc1cc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000253414382 572288818 /nfs/dbraw/zinc/28/88/18/572288818.db2.gz XHFKVCPLDKGMLH-FQEVSTJZSA-N 0 2 515.562 5.120 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000253501439 572294630 /nfs/dbraw/zinc/29/46/30/572294630.db2.gz IQTBBRRZFWIGTE-HFJQGTKSSA-N 0 2 538.504 6.266 50 0 KKAALN O=C1C[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253623782 572301733 /nfs/dbraw/zinc/30/17/33/572301733.db2.gz LLHJXODPYGGYCJ-HNNXBMFYSA-N 0 2 529.888 5.243 50 0 KKAALN COc1ccc2cc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)c(=O)[nH]c2c1 ZINC000253623843 572301803 /nfs/dbraw/zinc/30/18/03/572301803.db2.gz QACIDWKQFYUGDF-QGZVFWFLSA-N 0 2 515.905 5.522 50 0 KKAALN CC(C)(C)c1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(C(C)(C)C)c1O ZINC000409415356 1069808240 /nfs/dbraw/zinc/80/82/40/1069808240.db2.gz CGRPJCCAXXCPKL-HXUWFJFHSA-N 0 2 507.026 7.018 50 0 KKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000524731579 1069833147 /nfs/dbraw/zinc/83/31/47/1069833147.db2.gz CPTFDHVTMURPGD-VWLOTQADSA-N 0 2 540.999 6.274 50 0 KKAALN CCCCCCN1C(=O)c2ccccc2[C@@H](CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1c1ccccn1 ZINC000575443638 1071143748 /nfs/dbraw/zinc/14/37/48/1071143748.db2.gz XHTYYEWEJWBBBN-PLRUBSJASA-N 0 2 579.701 5.398 50 0 KKAALN O=C1c2ccccc2/C(=C\NCCCCN/C=C2/C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)C(=O)N1c1ccccc1C(F)(F)F ZINC000150649812 1071176411 /nfs/dbraw/zinc/17/64/11/1071176411.db2.gz CNJFFNHEYHKIOL-GPAWKIAZSA-N 0 2 718.654 7.440 50 0 KKAALN O=C1c2ccccc2/C(=C/NCCCCN/C=C2\C(=O)N(c3ccccc3C(F)(F)F)C(=O)c3ccccc32)C(=O)N1c1ccccc1C(F)(F)F ZINC000150649810 1071176510 /nfs/dbraw/zinc/17/65/10/1071176510.db2.gz CNJFFNHEYHKIOL-ZDSKVHJSSA-N 0 2 718.654 7.440 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(Cl)c(Cl)c2)cc1 ZINC000254384257 1072850516 /nfs/dbraw/zinc/85/05/16/1072850516.db2.gz LVHSNKUFTPKDSR-UHFFFAOYSA-N 0 2 509.371 5.547 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NN=C(C#N)C(=O)c2cc(C)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2C)ccc1Cl ZINC000254708355 1072871859 /nfs/dbraw/zinc/87/18/59/1072871859.db2.gz CRPCZVNKSHOCKE-UHFFFAOYSA-N 0 2 672.167 5.529 50 0 KKAALN O=C(C[C@H](c1ccccc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O)c1ccccc1 ZINC000000646875 551507845 /nfs/dbraw/zinc/50/78/45/551507845.db2.gz FXOXYUBAAPEPTB-AREMUKBSSA-N 0 2 504.611 6.024 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c3ccccc3n2)cc1 ZINC000000670647 551518949 /nfs/dbraw/zinc/51/89/49/551518949.db2.gz UMZJJNKQLSLGOL-UHFFFAOYSA-N 0 2 539.617 5.370 50 0 KKAALN Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c(C(C)C)cc1Br ZINC000000674728 551521326 /nfs/dbraw/zinc/52/13/26/551521326.db2.gz FPBQUICJBPEBMP-UHFFFAOYSA-N 0 2 524.462 5.156 50 0 KKAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1 ZINC000001044994 551599006 /nfs/dbraw/zinc/59/90/06/551599006.db2.gz GBNJROVGXNRUIE-UHFFFAOYSA-N 0 2 524.464 5.326 50 0 KKAALN O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(I)cc1)c1cccc(F)c1 ZINC000001047093 551599407 /nfs/dbraw/zinc/59/94/07/551599407.db2.gz NZUDRRXHTGPLON-UHFFFAOYSA-N 0 2 525.368 5.145 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4C)nc4ccccc43)cc2)nc(C)n1 ZINC000001069250 551602556 /nfs/dbraw/zinc/60/25/56/551602556.db2.gz YMWIKFKITJVLTG-UHFFFAOYSA-N 0 2 523.618 5.670 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1)c1ccccc1 ZINC000001272646 551635320 /nfs/dbraw/zinc/63/53/20/551635320.db2.gz COQKDRHFNCKJQR-UHFFFAOYSA-N 0 2 554.653 5.266 50 0 KKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)cc1 ZINC000001391896 551660944 /nfs/dbraw/zinc/66/09/44/551660944.db2.gz UFPINMQJQJDUAL-UHFFFAOYSA-N 0 2 524.857 6.471 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404672 551661665 /nfs/dbraw/zinc/66/16/65/551661665.db2.gz VMZKVRJBVGZVQB-AREMUKBSSA-N 0 2 534.410 6.005 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)c(OCC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404682 551661726 /nfs/dbraw/zinc/66/17/26/551661726.db2.gz NLOLQQDSUDQYSY-AREMUKBSSA-N 0 2 534.410 6.092 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001872117 551719927 /nfs/dbraw/zinc/71/99/27/551719927.db2.gz QJKXFFQIAZXUSE-UHFFFAOYSA-N 0 2 569.108 5.980 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001903271 551731694 /nfs/dbraw/zinc/73/16/94/551731694.db2.gz SBUNWTUXZOCIGZ-UHFFFAOYSA-N 0 2 532.015 7.269 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(Br)c1O ZINC000001920031 551734554 /nfs/dbraw/zinc/73/45/54/551734554.db2.gz UICKPIYIRFGAGL-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1NC(=O)c1cc(Cl)cc(Br)c1O ZINC000001920183 551734600 /nfs/dbraw/zinc/73/46/00/551734600.db2.gz LVXLOVNBYZYMEW-UHFFFAOYSA-N 0 2 509.227 7.938 50 0 KKAALN CCSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000001948271 551735142 /nfs/dbraw/zinc/73/51/42/551735142.db2.gz DOZPBKPNNVFGLJ-MRXNPFEDSA-N 0 2 589.107 6.147 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2cccc(Cl)c2)CC1)c1ccc(Cl)cc1 ZINC000002219996 551795818 /nfs/dbraw/zinc/79/58/18/551795818.db2.gz JRJRKFMIAZHKGC-UHFFFAOYSA-N 0 2 514.438 5.064 50 0 KKAALN COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000002252574 551801687 /nfs/dbraw/zinc/80/16/87/551801687.db2.gz SQTXDTPVCUDMPD-UHFFFAOYSA-N 0 2 508.625 5.210 50 0 KKAALN CCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Br)cc3)cs2)c(O)c2ccccc21 ZINC000002274963 552086411 /nfs/dbraw/zinc/08/64/11/552086411.db2.gz RNERDBUGVHWVLG-UHFFFAOYSA-N 0 2 526.456 6.426 50 0 KKAALN CCOC(=O)c1ccc2nc(N[C@@](NC(=O)c3ccc(Cl)cc3Cl)(C(=O)OC)C(F)(F)F)sc2c1 ZINC000002352605 552100257 /nfs/dbraw/zinc/10/02/57/552100257.db2.gz HAVAYMOGLTWHGS-FQEVSTJZSA-N 0 2 550.342 5.053 50 0 KKAALN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccc(Br)cc3)C2=C1O ZINC000002419543 552115487 /nfs/dbraw/zinc/11/54/87/552115487.db2.gz YNWQZIVVYMLXNM-IFMALSPDSA-N 0 2 522.786 5.028 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1oc2ccccc2c1CSCc1ccccc1 ZINC000002657495 552149691 /nfs/dbraw/zinc/14/96/91/552149691.db2.gz LXZKXYNTNRMXLC-UHFFFAOYSA-N 0 2 535.672 6.376 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccc(Cl)s2)nc2ccccc21 ZINC000002736297 552170246 /nfs/dbraw/zinc/17/02/46/552170246.db2.gz YOJKLVISLGZHLQ-UHFFFAOYSA-N 0 2 527.052 6.126 50 0 KKAALN Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Br)cc(Br)c2O)c1 ZINC000002819926 552196894 /nfs/dbraw/zinc/19/68/94/552196894.db2.gz JWDGZOIZBLDPOE-UHFFFAOYSA-N 0 2 553.678 8.047 50 0 KKAALN CCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002917250 552217938 /nfs/dbraw/zinc/21/79/38/552217938.db2.gz RKSISEWSJBPOGJ-GOSISDBHSA-N 0 2 538.265 6.165 50 0 KKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000003133399 552292686 /nfs/dbraw/zinc/29/26/86/552292686.db2.gz LQZDORKFWFFASB-UHFFFAOYSA-N 0 2 524.857 6.471 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2OCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003144334 552296659 /nfs/dbraw/zinc/29/66/59/552296659.db2.gz QTTQKBQEYLVYIK-UHFFFAOYSA-N 0 2 538.647 5.320 50 0 KKAALN CCn1c2ccccc2c2c1cccc2Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003169362 552298840 /nfs/dbraw/zinc/29/88/40/552298840.db2.gz SIGKRMLAEKUENG-UHFFFAOYSA-N 0 2 528.037 6.955 50 0 KKAALN CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Br)cc3)ccc21 ZINC000003187941 552301588 /nfs/dbraw/zinc/30/15/88/552301588.db2.gz FKEFOJCFRZKRDV-UHFFFAOYSA-N 0 2 572.488 7.065 50 0 KKAALN CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1Nc1nc(S(=O)(=O)c2ccc(Cl)cc2)c(Cl)s1 ZINC000003192864 552302601 /nfs/dbraw/zinc/30/26/01/552302601.db2.gz KFKDITRHPRUACW-UHFFFAOYSA-N 0 2 573.932 7.585 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)Nc1ccccc1C(F)(F)F ZINC000003248542 552321487 /nfs/dbraw/zinc/32/14/87/552321487.db2.gz XPHCDNZWTVCTOX-UHFFFAOYSA-N 0 2 518.922 5.017 50 0 KKAALN COCCOc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(Br)ccc1Br ZINC000003329113 552358460 /nfs/dbraw/zinc/35/84/60/552358460.db2.gz XWOYRVXMSNQSOM-UHFFFAOYSA-N 0 2 533.160 5.056 50 0 KKAALN Cc1[nH]c2ccccc2c1CCNC(c1ccc(Cl)cc1)=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000003767873 552415179 /nfs/dbraw/zinc/41/51/79/552415179.db2.gz UJLCACWLDVOCNM-OCOZRVBESA-N 0 2 577.866 5.719 50 0 KKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)N1c2ccccc2C[C@H]1C ZINC000006144391 552546445 /nfs/dbraw/zinc/54/64/45/552546445.db2.gz ANVFPWBXMSPVKR-KGLIPLIRSA-N 0 2 539.462 5.379 50 0 KKAALN COc1cc(-c2cc(C(=O)Nc3ccccc3NS(=O)(=O)c3cccs3)c3ccccc3n2)cc(OC)c1OC ZINC000006146384 552547964 /nfs/dbraw/zinc/54/79/64/552547964.db2.gz VUMDMEZYXXNCSM-UHFFFAOYSA-N 0 2 575.668 6.042 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccnc4)nc4ccc(Cl)cc43)cc2)no1 ZINC000006229238 552571816 /nfs/dbraw/zinc/57/18/16/552571816.db2.gz MIJCRCMHBAOOKE-UHFFFAOYSA-N 0 2 519.970 5.300 50 0 KKAALN Cc1ccc(C(=O)N/C(=C/c2ccccc2Cl)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006328123 552581528 /nfs/dbraw/zinc/58/15/28/552581528.db2.gz GANGHBIEEYOPOA-XQNSMLJCSA-N 0 2 553.065 5.315 50 0 KKAALN CCCCCSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000008432024 553024890 /nfs/dbraw/zinc/02/48/90/553024890.db2.gz FDCDFNKOWJCIJW-LJQANCHMSA-N 0 2 631.188 7.317 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(Cl)cc2Cl)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000008439657 553035984 /nfs/dbraw/zinc/03/59/84/553035984.db2.gz GQODRKSFSSJKQK-UHFFFAOYSA-N 0 2 571.464 7.833 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccc(Br)cc43)cc2)ncn1 ZINC000008442285 553043173 /nfs/dbraw/zinc/04/31/73/553043173.db2.gz BILRRJYOGLUKTH-UHFFFAOYSA-N 0 2 604.486 5.824 50 0 KKAALN CCCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000008456316 553074483 /nfs/dbraw/zinc/07/44/83/553074483.db2.gz QYJAHFXGEUELAC-SFHVURJKSA-N 0 2 617.161 6.927 50 0 KKAALN CCOc1cc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000008595515 553088882 /nfs/dbraw/zinc/08/88/82/553088882.db2.gz FUTOZTYQOAOWBK-DEOSSOPVSA-N 0 2 524.802 6.347 50 0 aggregator KKAALN O=S(=O)(Nc1ccc(Oc2ncnc3cc(Cl)ccc32)nc1)c1ccc(S(=O)(=O)c2ccccc2)s1 ZINC000008636684 553105227 /nfs/dbraw/zinc/10/52/27/553105227.db2.gz NJSUOLZNZYUVFK-UHFFFAOYSA-N 0 2 559.050 5.166 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4c3cccc4C(F)(F)F)Nc3ccccc3)C2=O)cc1 ZINC000008777871 553143143 /nfs/dbraw/zinc/14/31/43/553143143.db2.gz UNGSKNVASUCBAE-LCUIJRPUSA-N 0 2 577.563 5.243 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000009432168 553261412 /nfs/dbraw/zinc/26/14/12/553261412.db2.gz BBTSFMAGBNGGOZ-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432188 553261614 /nfs/dbraw/zinc/26/16/14/553261614.db2.gz MBRKDKZRVJJSIC-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000009432230 553261948 /nfs/dbraw/zinc/26/19/48/553261948.db2.gz NIGNENWNVWHACY-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000009432226 553261966 /nfs/dbraw/zinc/26/19/66/553261966.db2.gz JBSIVDFEKBINSF-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432275 553262146 /nfs/dbraw/zinc/26/21/46/553262146.db2.gz RCBWELSPPJSFCM-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432249 553262223 /nfs/dbraw/zinc/26/22/23/553262223.db2.gz DSOHYDFDZFFFGQ-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432253 553262271 /nfs/dbraw/zinc/26/22/71/553262271.db2.gz INMHOLSOUSTYBB-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432250 553262309 /nfs/dbraw/zinc/26/23/09/553262309.db2.gz DSOHYDFDZFFFGQ-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432273 553262316 /nfs/dbraw/zinc/26/23/16/553262316.db2.gz RCBWELSPPJSFCM-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1F ZINC000009432308 553262338 /nfs/dbraw/zinc/26/23/38/553262338.db2.gz GAUNNRZYPQPBMW-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000009432315 553262672 /nfs/dbraw/zinc/26/26/72/553262672.db2.gz ALPAYZTXJCMBRV-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009597269 553283562 /nfs/dbraw/zinc/28/35/62/553283562.db2.gz FLCLEAFVYWEHHM-RRPNLBNLSA-N 0 2 526.662 5.880 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679082 553295975 /nfs/dbraw/zinc/29/59/75/553295975.db2.gz AMGUFBQVVLNPJB-RUZDIDTESA-N 0 2 520.383 5.702 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679081 553296083 /nfs/dbraw/zinc/29/60/83/553296083.db2.gz RUUVYLPIECKMRW-VWLOTQADSA-N 0 2 504.384 5.996 50 0 KKAALN COC(=O)c1ccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679185 553296091 /nfs/dbraw/zinc/29/60/91/553296091.db2.gz VQWXKMXFCKBNMN-XMMPIXPASA-N 0 2 502.368 5.684 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679274 553296123 /nfs/dbraw/zinc/29/61/23/553296123.db2.gz IFIGFXCQGIDRPJ-VWLOTQADSA-N 0 2 516.395 6.074 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679359 553296311 /nfs/dbraw/zinc/29/63/11/553296311.db2.gz YSKNKTYHIUFWBP-HHHXNRCGSA-N 0 2 513.550 5.116 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(C(C)C)cc2)cc1 ZINC000009679429 553296324 /nfs/dbraw/zinc/29/63/24/553296324.db2.gz AEKVUQJTZUIHFH-LJAQVGFWSA-N 0 2 509.606 6.525 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679584 553296346 /nfs/dbraw/zinc/29/63/46/553296346.db2.gz XLSQGSNCWHFQOI-QFIPXVFZSA-N 0 2 508.397 5.827 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679313 553296370 /nfs/dbraw/zinc/29/63/70/553296370.db2.gz VDMWHSFQQCMILN-VWLOTQADSA-N 0 2 516.395 6.074 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679310 553296375 /nfs/dbraw/zinc/29/63/75/553296375.db2.gz VDMWHSFQQCMILN-RUZDIDTESA-N 0 2 516.395 6.074 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000009679346 553296393 /nfs/dbraw/zinc/29/63/93/553296393.db2.gz SHDQTOBEEIWHEU-HHHXNRCGSA-N 0 2 513.550 5.029 50 0 KKAALN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OCC ZINC000009925870 553316973 /nfs/dbraw/zinc/31/69/73/553316973.db2.gz OVGFDXOXYLDTOI-UHFFFAOYSA-N 0 2 524.621 6.064 50 0 KKAALN COc1ccc(-c2nnc(S[C@@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)[nH]c2=O)cc1 ZINC000012947644 553428108 /nfs/dbraw/zinc/42/81/08/553428108.db2.gz YSHFHLNUXLWZPY-OAQYLSRUSA-N 0 2 513.406 6.032 50 0 KKAALN O=C(CSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)Nc1ccc(Cl)cc1Cl ZINC000012959271 553430310 /nfs/dbraw/zinc/43/03/10/553430310.db2.gz GIWPLHJVTUQGKQ-UHFFFAOYSA-N 0 2 536.289 6.832 50 0 KKAALN Cc1cc(C)c2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000013773730 553489577 /nfs/dbraw/zinc/48/95/77/553489577.db2.gz MCHNQZHPGITYQS-DAFNUICNSA-N 0 2 514.723 6.244 50 0 KKAALN O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1 ZINC000016052818 553555103 /nfs/dbraw/zinc/55/51/03/553555103.db2.gz LMXYVLFTZRPNRV-KMKOMSMNSA-N 0 2 520.946 5.015 50 0 aggregator,in-vivo KKAALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1ccccc1Cl ZINC000016534184 553567524 /nfs/dbraw/zinc/56/75/24/553567524.db2.gz RCUSPHWNLUQEIO-STZFKDTASA-N 0 2 505.361 5.645 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1ccccc1Cl ZINC000016534184 553567526 /nfs/dbraw/zinc/56/75/26/553567526.db2.gz RCUSPHWNLUQEIO-STZFKDTASA-N 0 2 505.361 5.645 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490522 553660429 /nfs/dbraw/zinc/66/04/29/553660429.db2.gz JZXNGQCCHVHDFK-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490520 553660465 /nfs/dbraw/zinc/66/04/65/553660465.db2.gz JZXNGQCCHVHDFK-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490540 553660693 /nfs/dbraw/zinc/66/06/93/553660693.db2.gz NXLSZPDVDTUEMK-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490606 553661166 /nfs/dbraw/zinc/66/11/66/553661166.db2.gz NVCGDBMRMCIVKL-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020490648 553661171 /nfs/dbraw/zinc/66/11/71/553661171.db2.gz SFXFKDCTIODRTN-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1 ZINC000020490751 553661909 /nfs/dbraw/zinc/66/19/09/553661909.db2.gz JAFWQXFPRRPQSM-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490791 553662443 /nfs/dbraw/zinc/66/24/43/553662443.db2.gz ADUMCNZFXDWZJV-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000020490851 553662821 /nfs/dbraw/zinc/66/28/21/553662821.db2.gz DYHSCVCSYNGMJZ-AZGAKELHSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490901 553662970 /nfs/dbraw/zinc/66/29/70/553662970.db2.gz QNNTUXFSZAQWNF-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490954 553663284 /nfs/dbraw/zinc/66/32/84/553663284.db2.gz SLMAMSLHSSUSTE-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020490982 553663616 /nfs/dbraw/zinc/66/36/16/553663616.db2.gz GCDUNJJSKSNRPQ-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020491124 553663973 /nfs/dbraw/zinc/66/39/73/553663973.db2.gz ZUJCNGGHVVHLTL-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491033 553664077 /nfs/dbraw/zinc/66/40/77/553664077.db2.gz UFTDCDJMMCDHKB-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491167 553664458 /nfs/dbraw/zinc/66/44/58/553664458.db2.gz VPFYQGZVLJLHBK-CLJLJLNGSA-N 0 2 512.635 5.572 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491236 553664704 /nfs/dbraw/zinc/66/47/04/553664704.db2.gz INLNTDZCGZSFMV-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491284 553665186 /nfs/dbraw/zinc/66/51/86/553665186.db2.gz WDTBQIKFJOOCLC-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020903541 553701305 /nfs/dbraw/zinc/70/13/05/553701305.db2.gz XLHUGCIKYZNQDF-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020903551 553701321 /nfs/dbraw/zinc/70/13/21/553701321.db2.gz FSGMRYCZFQJSBK-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903574 553701470 /nfs/dbraw/zinc/70/14/70/553701470.db2.gz JQJLCIYTJJYTDV-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c(C)c1 ZINC000020903653 553701888 /nfs/dbraw/zinc/70/18/88/553701888.db2.gz BUROTVNHWWEMOV-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000020903716 553702323 /nfs/dbraw/zinc/70/23/23/553702323.db2.gz DZBZNCAPDSJWOW-FTJBHMTQSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020903783 553702523 /nfs/dbraw/zinc/70/25/23/553702523.db2.gz CMGWRYVSSXMSRR-LOSJGSFVSA-N 0 2 518.589 5.705 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903770 553702685 /nfs/dbraw/zinc/70/26/85/553702685.db2.gz PGTIRROQRYQBAT-KAYWLYCHSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904080 553703696 /nfs/dbraw/zinc/70/36/96/553703696.db2.gz NTDHYMJLBZESFT-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Br)cc1)C[C@H](C)CC2 ZINC000096022170 553719897 /nfs/dbraw/zinc/71/98/97/553719897.db2.gz CJFTXMKWODFABS-OAHLLOKOSA-N 0 2 601.548 6.300 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1F ZINC000097948251 553792214 /nfs/dbraw/zinc/79/22/14/553792214.db2.gz VXHIZJWPWKNXOX-UHFFFAOYSA-N 0 2 559.432 5.713 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccc(Br)cc43)cc2)ncn1 ZINC000097948982 553798159 /nfs/dbraw/zinc/79/81/59/553798159.db2.gz CTQWAUPATAXRNT-UHFFFAOYSA-N 0 2 624.904 6.169 50 0 KKAALN Cc1ccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4C)N=C3c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000097955941 553835268 /nfs/dbraw/zinc/83/52/68/553835268.db2.gz CYZRGEYGQPLYCO-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN Cc1ccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4C)[nH]c3-c3ccc(Cl)cc3Cl)C2=O)cc1 ZINC000097955941 553835269 /nfs/dbraw/zinc/83/52/69/553835269.db2.gz CYZRGEYGQPLYCO-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000097956000 553835451 /nfs/dbraw/zinc/83/54/51/553835451.db2.gz PZWZBRRSKLULDS-HAHDFKILSA-N 0 2 548.521 5.674 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(C(F)(F)F)cc2)C1=O ZINC000097956000 553835454 /nfs/dbraw/zinc/83/54/54/553835454.db2.gz PZWZBRRSKLULDS-HAHDFKILSA-N 0 2 548.521 5.674 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2Cl)C(C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)C1=O ZINC000097956046 553835713 /nfs/dbraw/zinc/83/57/13/553835713.db2.gz GRKNRWALNUJQOH-XKZIYDEJSA-N 0 2 537.378 6.092 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2Cl)c(C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)c1=O ZINC000097956046 553835715 /nfs/dbraw/zinc/83/57/15/553835715.db2.gz GRKNRWALNUJQOH-XKZIYDEJSA-N 0 2 537.378 6.092 50 0 KKAALN COc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000097958322 553853143 /nfs/dbraw/zinc/85/31/43/553853143.db2.gz LSTVMPLONPOJFZ-UHFFFAOYSA-N 0 2 657.822 6.179 50 0 KKAALN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000097965532 553905116 /nfs/dbraw/zinc/90/51/16/553905116.db2.gz YENGDYPTUNSUKR-FNUHDPNESA-N 0 2 600.357 5.611 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000033353753 553926778 /nfs/dbraw/zinc/92/67/78/553926778.db2.gz ROTULEBYCWKEDI-UHFFFAOYSA-N 0 2 676.075 8.106 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000033353859 553927258 /nfs/dbraw/zinc/92/72/58/553927258.db2.gz VGDRSYGLPGRLMN-UHFFFAOYSA-N 0 2 626.526 8.531 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000033357634 553949727 /nfs/dbraw/zinc/94/97/27/553949727.db2.gz RVTUWLRLFOIAMS-DNQXCXABSA-N 0 2 563.477 5.636 50 0 KKAALN CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)Nc1ccccc1C(F)(F)F ZINC000097976911 553973474 /nfs/dbraw/zinc/97/34/74/553973474.db2.gz LRXFUIZUOXIWIP-SECBINFHSA-N 0 2 715.029 6.432 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000035829438 554079579 /nfs/dbraw/zinc/07/95/79/554079579.db2.gz CUCNAXWSYQTGBD-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000035829438 554079581 /nfs/dbraw/zinc/07/95/81/554079581.db2.gz CUCNAXWSYQTGBD-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2cccc(C)c2)C1=O ZINC000035829463 554079598 /nfs/dbraw/zinc/07/95/98/554079598.db2.gz IYZDLLLSTTWYKV-JLPGSUDCSA-N 0 2 508.578 5.272 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2cccc(C)c2)C1=O ZINC000035829463 554079601 /nfs/dbraw/zinc/07/96/01/554079601.db2.gz IYZDLLLSTTWYKV-JLPGSUDCSA-N 0 2 508.578 5.272 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(CC)CC)C(=O)N(c2ccc(F)cc2)C1=O ZINC000035961240 554109599 /nfs/dbraw/zinc/10/95/99/554109599.db2.gz CAFFXYWJEKBHBS-UHFFFAOYSA-N 0 2 517.388 5.213 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(CC)CC)C(=O)N(c2ccccc2F)C1=O ZINC000035961241 554109719 /nfs/dbraw/zinc/10/97/19/554109719.db2.gz IBBRLOJRABASIM-UHFFFAOYSA-N 0 2 517.388 5.213 50 0 KKAALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(S(=O)(=O)c4ccc(C)cc4)[C@@H]3c3ccc(Cl)cc3)s2)cc1 ZINC000098047914 554157628 /nfs/dbraw/zinc/15/76/28/554157628.db2.gz MNXNWRPHGZACEP-QFIPXVFZSA-N 0 2 584.144 6.432 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(C)cc2)cc1 ZINC000100065345 554199424 /nfs/dbraw/zinc/19/94/24/554199424.db2.gz NQVHPQNNMADWPB-UHFFFAOYSA-N 0 2 570.649 6.794 50 0 KKAALN COc1ccc(C(c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100065790 554199850 /nfs/dbraw/zinc/19/98/50/554199850.db2.gz MGPNBTGRMCHNRA-UHFFFAOYSA-N 0 2 620.709 8.001 50 0 KKAALN CCc1ccc(-n2[nH]c(C)c(C(c3c(C)[nH]n(-c4ccc(CC)cc4)c3=O)c3ccccc3O)c2=O)cc1 ZINC000100088485 554210019 /nfs/dbraw/zinc/21/00/19/554210019.db2.gz IIFUDFZIFJUYME-UHFFFAOYSA-N 0 2 508.622 6.097 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000040484948 554287101 /nfs/dbraw/zinc/28/71/01/554287101.db2.gz SNILAEDHFMHLOL-DQEYMECFSA-N 0 2 518.589 5.760 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 ZINC000100617207 554432853 /nfs/dbraw/zinc/43/28/53/554432853.db2.gz CQAQRHAZDXSJIY-UHFFFAOYSA-N 0 2 572.665 6.854 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OC(=O)c1ccc(Cl)cc1 ZINC000100617302 554432880 /nfs/dbraw/zinc/43/28/80/554432880.db2.gz UEWOTJYYTWJLFD-UHFFFAOYSA-N 0 2 591.067 7.139 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1C(F)(F)F ZINC000100617215 554432891 /nfs/dbraw/zinc/43/28/91/554432891.db2.gz RJIVGDNWMOFMDQ-UHFFFAOYSA-N 0 2 504.512 6.285 50 0 KKAALN Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2 ZINC000064527743 554511694 /nfs/dbraw/zinc/51/16/94/554511694.db2.gz LGUUETDTMQTHML-UHFFFAOYSA-N 0 2 548.112 5.452 50 0 in-vivo KKAALN CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000100982811 554547888 /nfs/dbraw/zinc/54/78/88/554547888.db2.gz JWVLJHMKVOZWMC-KXQOOQHDSA-N 0 2 633.748 7.600 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101008765 554556714 /nfs/dbraw/zinc/55/67/14/554556714.db2.gz BDQUXKYOTGZTQQ-OAQYLSRUSA-N 0 2 532.840 6.095 50 0 KKAALN CCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000101018594 554561321 /nfs/dbraw/zinc/56/13/21/554561321.db2.gz WARRGBRHGDXAJR-KRWDZBQOSA-N 0 2 603.134 6.537 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000101194107 554671505 /nfs/dbraw/zinc/67/15/05/554671505.db2.gz TZKKNIYAEZJSNX-ANOKCIKSSA-N 0 2 537.040 6.258 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000101203013 554673448 /nfs/dbraw/zinc/67/34/48/554673448.db2.gz HWNDGFQPGNFMEN-QODLHPCFSA-N 0 2 531.637 5.698 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289772 554707279 /nfs/dbraw/zinc/70/72/79/554707279.db2.gz PRYQXODTZYFFOR-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101289994 554707481 /nfs/dbraw/zinc/70/74/81/554707481.db2.gz MTASDKGEWMLXGR-JWQCQUIFSA-N 0 2 551.043 5.974 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101290185 554707697 /nfs/dbraw/zinc/70/76/97/554707697.db2.gz HEPKBOKQFUFVDX-DQEYMECFSA-N 0 2 533.053 5.917 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290209 554707720 /nfs/dbraw/zinc/70/77/20/554707720.db2.gz IWVXXYRKBVWSRK-RRPNLBNLSA-N 0 2 542.661 5.580 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290571 554708039 /nfs/dbraw/zinc/70/80/39/554708039.db2.gz AVWVHAJHJGIQTO-UIOOFZCWSA-N 0 2 547.080 6.225 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101291704 554708610 /nfs/dbraw/zinc/70/86/10/554708610.db2.gz VQVIDJQLNDFBRO-LOSJGSFVSA-N 0 2 551.043 6.056 50 0 KKAALN Cc1ccc(C)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101292914 554709650 /nfs/dbraw/zinc/70/96/50/554709650.db2.gz KCQBCZGLFKXDPE-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101294164 554710657 /nfs/dbraw/zinc/71/06/57/554710657.db2.gz YLHYPNWUGFATRM-ZEQRLZLVSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101294210 554710841 /nfs/dbraw/zinc/71/08/41/554710841.db2.gz ONPGTSBTLYCDDT-JWQCQUIFSA-N 0 2 551.043 5.974 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1OC ZINC000101294671 554711227 /nfs/dbraw/zinc/71/12/27/554711227.db2.gz MTOKBBPLAYXZMX-JYFHCDHNSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101294808 554711544 /nfs/dbraw/zinc/71/15/44/554711544.db2.gz BZTQOTYLQTYJFR-SQHAQQRYSA-N 0 2 558.660 5.199 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(SC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101294711 554711554 /nfs/dbraw/zinc/71/15/54/554711554.db2.gz LDTOQJNNKGDOSB-JWQCQUIFSA-N 0 2 530.675 5.595 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(SC)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101294701 554711563 /nfs/dbraw/zinc/71/15/63/554711563.db2.gz LDTOQJNNKGDOSB-RPBOFIJWSA-N 0 2 530.675 5.595 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cc(C(F)(F)F)ccc3Cl)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405149 554761536 /nfs/dbraw/zinc/76/15/36/554761536.db2.gz RBNQRYBEQFMSQC-UHFFFAOYSA-N 0 2 567.420 7.389 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3C)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405216 554761563 /nfs/dbraw/zinc/76/15/63/554761563.db2.gz NFODNXIDHRDHQE-UHFFFAOYSA-N 0 2 557.901 6.788 50 0 KKAALN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000101405109 554761573 /nfs/dbraw/zinc/76/15/73/554761573.db2.gz GBQDKJMNFOTEGV-CLYVBNDRSA-N 0 2 556.968 7.470 50 0 KKAALN O=C(CSc1nnc(SCc2cccc3ccccc32)s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101408172 554762919 /nfs/dbraw/zinc/76/29/19/554762919.db2.gz HWAGBYPJVVDBLJ-UHFFFAOYSA-N 0 2 585.783 5.972 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2ccccc2F)nn1-c1ccccc1C ZINC000101582777 554800844 /nfs/dbraw/zinc/80/08/44/554800844.db2.gz VVATWZSFJIYCDJ-UHFFFAOYSA-N 0 2 523.539 6.971 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(C)cc1C ZINC000101582746 554800856 /nfs/dbraw/zinc/80/08/56/554800856.db2.gz JRQUOKAXZYMHJR-UHFFFAOYSA-N 0 2 562.645 7.206 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1F ZINC000101616358 554806123 /nfs/dbraw/zinc/80/61/23/554806123.db2.gz VQRWNPZFCOEXRS-UHFFFAOYSA-N 0 2 604.638 6.633 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc(C)c1 ZINC000101616375 554806128 /nfs/dbraw/zinc/80/61/28/554806128.db2.gz VUPSPZGOTMZWKA-UHFFFAOYSA-N 0 2 600.675 6.802 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2Cl)cc1 ZINC000101616436 554806214 /nfs/dbraw/zinc/80/62/14/554806214.db2.gz HJAOLYLZOYNXOI-UHFFFAOYSA-N 0 2 591.067 7.139 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101638002 554813930 /nfs/dbraw/zinc/81/39/30/554813930.db2.gz AJKOFWAIJCKAGC-ILBGXUMGSA-N 0 2 574.295 7.671 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101969204 554854546 /nfs/dbraw/zinc/85/45/46/554854546.db2.gz UAIWNNGNGKIUEH-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969234 554854565 /nfs/dbraw/zinc/85/45/65/554854565.db2.gz XLGYOYIMKQPLNJ-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969426 554855035 /nfs/dbraw/zinc/85/50/35/554855035.db2.gz PDHYTTLTUYPLOP-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969550 554855326 /nfs/dbraw/zinc/85/53/26/554855326.db2.gz KOUZXTFINNESJE-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969558 554855367 /nfs/dbraw/zinc/85/53/67/554855367.db2.gz KOUZXTFINNESJE-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969604 554855387 /nfs/dbraw/zinc/85/53/87/554855387.db2.gz RQFARRUFUCJHBJ-UKILVPOCSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969727 554855579 /nfs/dbraw/zinc/85/55/79/554855579.db2.gz QIPYTPWFLKIGJO-NOZRDPDXSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969803 554855939 /nfs/dbraw/zinc/85/59/39/554855939.db2.gz UEBNWDMAIORZJJ-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969942 554856176 /nfs/dbraw/zinc/85/61/76/554856176.db2.gz FEFXKZVJFBJRDL-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101970153 554856447 /nfs/dbraw/zinc/85/64/47/554856447.db2.gz SCHWHVQLZZVHIK-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101970032 554856557 /nfs/dbraw/zinc/85/65/57/554856557.db2.gz DQNIRWDQVVDXFW-AOYPEHQESA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101970301 554856873 /nfs/dbraw/zinc/85/68/73/554856873.db2.gz OBYPRLXECXKBTO-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970233 554856878 /nfs/dbraw/zinc/85/68/78/554856878.db2.gz VAJWDAYRXLRPPL-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101970405 554857164 /nfs/dbraw/zinc/85/71/64/554857164.db2.gz SBYVOZUQPMQWGV-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970533 554857197 /nfs/dbraw/zinc/85/71/97/554857197.db2.gz PHKSWHKLTNTDDX-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970535 554857690 /nfs/dbraw/zinc/85/76/90/554857690.db2.gz PHKSWHKLTNTDDX-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970959 554858622 /nfs/dbraw/zinc/85/86/22/554858622.db2.gz SUMRMHUYBBBBGY-AZGAKELHSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101971295 554859135 /nfs/dbraw/zinc/85/91/35/554859135.db2.gz UHIDQCPXWCPHQP-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc(OC)c1 ZINC000101971375 554859249 /nfs/dbraw/zinc/85/92/49/554859249.db2.gz JHZLBCRCRULECL-UIOOFZCWSA-N 0 2 546.624 5.329 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971579 554859512 /nfs/dbraw/zinc/85/95/12/554859512.db2.gz BHMNMOJCOFOZRE-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971573 554859582 /nfs/dbraw/zinc/85/95/82/554859582.db2.gz BHMNMOJCOFOZRE-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101971657 554859650 /nfs/dbraw/zinc/85/96/50/554859650.db2.gz IVUCVDPPGUASIB-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972065 554860032 /nfs/dbraw/zinc/86/00/32/554860032.db2.gz VOUDDNJPKMXAMR-JYFHCDHNSA-N 0 2 526.618 5.156 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972286 554860057 /nfs/dbraw/zinc/86/00/57/554860057.db2.gz UGQZBGRTUUDXMX-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972431 554860493 /nfs/dbraw/zinc/86/04/93/554860493.db2.gz CNCLWJWPIKNDLC-RPWUZVMVSA-N 0 2 538.551 5.290 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000101972941 554861312 /nfs/dbraw/zinc/86/13/12/554861312.db2.gz KLFIORCHWRKOSF-BJKOFHAPSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972849 554861368 /nfs/dbraw/zinc/86/13/68/554861368.db2.gz COEUBSGLPNJJLL-BJKOFHAPSA-N 0 2 539.007 6.105 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972813 554861377 /nfs/dbraw/zinc/86/13/77/554861377.db2.gz ZVXCKPAFIDYZPR-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972874 554861435 /nfs/dbraw/zinc/86/14/35/554861435.db2.gz JECXYYWWAGTLLY-DHLKQENFSA-N 0 2 530.581 5.041 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)c1 ZINC000101973242 554861979 /nfs/dbraw/zinc/86/19/79/554861979.db2.gz UPUHOXRZJOOEBE-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)c1 ZINC000101973251 554862021 /nfs/dbraw/zinc/86/20/21/554862021.db2.gz UPUHOXRZJOOEBE-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101973465 554862298 /nfs/dbraw/zinc/86/22/98/554862298.db2.gz BDVDSHYZXIFYFN-RDGATRHJSA-N 0 2 530.581 5.041 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101973458 554862325 /nfs/dbraw/zinc/86/23/25/554862325.db2.gz BDVDSHYZXIFYFN-DHLKQENFSA-N 0 2 530.581 5.041 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101973485 554862343 /nfs/dbraw/zinc/86/23/43/554862343.db2.gz AKSBMUZPEGOFFP-DQEYMECFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(Cn2c3nc4ccccc4nc3c(S(=O)(=O)c3ccccc3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102437478 554928702 /nfs/dbraw/zinc/92/87/02/554928702.db2.gz JZNNPTDMRAZBNX-UHFFFAOYSA-N 0 2 602.669 5.414 50 0 KKAALN CCCCOCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000102440360 554929522 /nfs/dbraw/zinc/92/95/22/554929522.db2.gz CMNFXTZJGFOSKK-UHFFFAOYSA-N 0 2 610.733 5.872 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102559239 554966539 /nfs/dbraw/zinc/96/65/39/554966539.db2.gz VSOFPIDYBZBJCZ-BYBRNZAOSA-N 0 2 555.030 6.397 50 0 KKAALN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)cc(Cl)c1OC ZINC000102641726 554990717 /nfs/dbraw/zinc/99/07/17/554990717.db2.gz AFFBCIDICBZFGZ-AREMUKBSSA-N 0 2 515.481 8.375 50 0 KKAALN COc1ccc([C@@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000102640628 554990756 /nfs/dbraw/zinc/99/07/56/554990756.db2.gz WBWBVCDANWMVSI-WWOZWPLTSA-N 0 2 590.532 9.319 50 0 KKAALN COc1ccc([C@@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000102640628 554990757 /nfs/dbraw/zinc/99/07/57/554990757.db2.gz WBWBVCDANWMVSI-WWOZWPLTSA-N 0 2 590.532 9.319 50 0 KKAALN CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCC(C)CC2)C(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000102683429 555006688 /nfs/dbraw/zinc/00/66/88/555006688.db2.gz JFGROGYSNYTIJO-UHFFFAOYSA-N 0 2 549.027 5.100 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810374 555074456 /nfs/dbraw/zinc/07/44/56/555074456.db2.gz SNQNIDUPIQIZKR-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810375 555074576 /nfs/dbraw/zinc/07/45/76/555074576.db2.gz SNQNIDUPIQIZKR-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3Cl)=NC2=O)c1 ZINC000102810587 555074666 /nfs/dbraw/zinc/07/46/66/555074666.db2.gz DMIKSPDQMOBWHC-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810649 555074712 /nfs/dbraw/zinc/07/47/12/555074712.db2.gz LVZRSAVRIUJDJA-DQEYMECFSA-N 0 2 551.043 5.974 50 0 KKAALN COc1ccc(S(=O)(=O)Nc2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1 ZINC000102926557 555151162 /nfs/dbraw/zinc/15/11/62/555151162.db2.gz UKTMBUXFUJXQAO-UHFFFAOYSA-N 0 2 631.780 6.590 50 0 KKAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)N(C)C3CCCCC3)c1)oc1ccccc12 ZINC000102975156 555184585 /nfs/dbraw/zinc/18/45/85/555184585.db2.gz BCBCWGRSEOEZQH-IBGZPJMESA-N 0 2 564.660 5.732 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1ccccc1Cl ZINC000103122558 555291164 /nfs/dbraw/zinc/29/11/64/555291164.db2.gz FBSKKOBYBAOYCX-ZCYQVOJMSA-N 0 2 539.850 7.017 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1ccccc1Cl ZINC000103122555 555291178 /nfs/dbraw/zinc/29/11/78/555291178.db2.gz FBSKKOBYBAOYCX-NOZRDPDXSA-N 0 2 539.850 7.017 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N2CCC(C)CC2)C(=O)N(c2ccccc2F)C1=O ZINC000103407169 555393149 /nfs/dbraw/zinc/39/31/49/555393149.db2.gz NDJKZARFYGNDAP-UHFFFAOYSA-N 0 2 543.426 5.603 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Br)c1)c1cc(Br)cc(Br)c1O ZINC000072119084 562723821 /nfs/dbraw/zinc/72/38/21/562723821.db2.gz FWMPROYARROAKG-UHFFFAOYSA-N 0 2 627.514 7.926 50 0 KKAALN O=C(Nc1ccc(I)cc1)c1cccc(OC(=S)Nc2ccc3ccccc3c2)c1 ZINC000136510041 571449302 /nfs/dbraw/zinc/44/93/02/571449302.db2.gz NSZBTJTYHNOULS-UHFFFAOYSA-N 0 2 524.383 6.473 50 0 KKAALN Cc1ccc(C(NCCc2c[nH]c3ccc(Br)cc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000150349409 571461423 /nfs/dbraw/zinc/46/14/23/571461423.db2.gz NIKJCGUXFQFNRT-OCOZRVBESA-N 0 2 622.317 5.828 50 0 KKAALN CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@@H](C)c1ccccc1 ZINC000150390893 571473249 /nfs/dbraw/zinc/47/32/49/571473249.db2.gz QJOAVJWTWWZDQF-RYUDHWBXSA-N 0 2 675.086 5.652 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3Cl)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000150419572 571486937 /nfs/dbraw/zinc/48/69/37/571486937.db2.gz CLXPSJMEFKEXRQ-UHFFFAOYSA-N 0 2 637.570 6.882 50 0 KKAALN CCN(c1ccccc1)S(=O)(=O)c1cc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)ccc1Cl ZINC000150446444 571500971 /nfs/dbraw/zinc/50/09/71/571500971.db2.gz GDVCCOUMYWNTIH-UHFFFAOYSA-N 0 2 733.479 7.586 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[NH+]1CCCC1 ZINC000150448343 571501488 /nfs/dbraw/zinc/50/14/88/571501488.db2.gz BQQOBYMDYZDALW-VWLOTQADSA-N 0 2 641.775 5.338 50 0 KKAALN Nc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)c(Cl)c3)cc(-c3cc(-c4ccc(Cl)c(Cl)c4)nc(NS(=O)(=O)c4ccc(N)cc4)n3)n2)cc1 ZINC000150577087 571521750 /nfs/dbraw/zinc/52/17/50/571521750.db2.gz BLKZQWHYOHQLQD-UHFFFAOYSA-N 0 2 788.526 7.647 50 0 KKAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000169691133 571558409 /nfs/dbraw/zinc/55/84/09/571558409.db2.gz MUYNTSPHTINIKT-KJOQGJGQSA-N 0 2 578.444 5.339 50 0 KKAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3coc5ccc(Cl)cc5c3=O)CC(=O)O4)c2=O)cc1OC ZINC000263584999 572115791 /nfs/dbraw/zinc/11/57/91/572115791.db2.gz CYOZNVDGDVQMSZ-HNNXBMFYSA-N 0 2 546.915 5.384 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000227003324 572146960 /nfs/dbraw/zinc/14/69/60/572146960.db2.gz KEBIBSSDDGZMSF-VEEOACQBSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000227003324 572146965 /nfs/dbraw/zinc/14/69/65/572146965.db2.gz KEBIBSSDDGZMSF-VEEOACQBSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000230087509 572183346 /nfs/dbraw/zinc/18/33/46/572183346.db2.gz WLEBREWOBQQEJZ-CQTOTRCISA-N 0 2 760.942 7.481 50 0 KKAALN CC(C)N(C[C@@H]1C[N@@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326633 572232935 /nfs/dbraw/zinc/23/29/35/572232935.db2.gz GPYPMTXZOSLUGD-DHLKQENFSA-N 0 2 534.544 6.889 50 0 KKAALN COc1c(Cl)cc(Cl)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000253387601 572282556 /nfs/dbraw/zinc/28/25/56/572282556.db2.gz PNRXXEVOLJPIHF-LNWKWYTESA-N 0 2 535.431 6.163 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000253395951 572283880 /nfs/dbraw/zinc/28/38/80/572283880.db2.gz AROWLHUJXSZMTN-NRFANRHFSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000253395951 572283881 /nfs/dbraw/zinc/28/38/81/572283881.db2.gz AROWLHUJXSZMTN-NRFANRHFSA-N 0 2 529.589 5.423 50 0 KKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccc(OCCc3ccc4c(c3)CCO4)cc1)CC(=O)O2 ZINC000253406335 572286456 /nfs/dbraw/zinc/28/64/56/572286456.db2.gz IVHDZXGRUBNAAU-AREMUKBSSA-N 0 2 506.554 5.621 50 0 KKAALN COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c(N3CCCCC3)nc2c1 ZINC000253411102 572287581 /nfs/dbraw/zinc/28/75/81/572287581.db2.gz OEXJHBCKFWBUNZ-HHHXNRCGSA-N 0 2 633.745 6.953 50 0 KKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000253413788 572288642 /nfs/dbraw/zinc/28/86/42/572288642.db2.gz VQWUXHDTKDJVJE-VWLOTQADSA-N 0 2 506.554 5.621 50 0 KKAALN O=C(/C=C\c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N(C(=O)/C=C\c2ccc(Cl)cc2Cl)c2cccc(Cl)c2)ccc1Cl ZINC000150646996 1071176498 /nfs/dbraw/zinc/17/64/98/1071176498.db2.gz NKVKBDIDBRZLEO-QXFGSWAMSA-N 0 2 715.269 9.694 50 0 KKAALN O=C(COc1ccc(OCc2ccccc2)cc1)NN=Cc1cc(Br)c(O)c(Br)c1 ZINC000254750549 1072876176 /nfs/dbraw/zinc/87/61/76/1072876176.db2.gz CSGCCJUEVKWHLB-UHFFFAOYSA-N 0 2 534.204 5.025 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2cccc(Br)c2)cc1 ZINC000254845449 1072884545 /nfs/dbraw/zinc/88/45/45/1072884545.db2.gz CYVYRMWNCCOBBJ-UHFFFAOYSA-N 0 2 519.377 5.003 50 0 KKAALN O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1ccc(Cl)cc1)c1ccc(Br)o1 ZINC000000671500 551519175 /nfs/dbraw/zinc/51/91/75/551519175.db2.gz SJISJSSOHYAFJL-KRWDZBQOSA-N 0 2 525.584 5.370 50 0 KKAALN COc1cc(Cc2ccc(NS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000000826907 551545240 /nfs/dbraw/zinc/54/52/40/551545240.db2.gz HKVLTTLFRLKBTG-UHFFFAOYSA-N 0 2 566.701 5.513 50 0 KKAALN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(C)c1 ZINC000001200294 551623323 /nfs/dbraw/zinc/62/33/23/551623323.db2.gz BZRLSZPXWKJEHX-UHFFFAOYSA-N 0 2 514.632 6.028 50 0 aggregator KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(F)cc1 ZINC000001271793 551635012 /nfs/dbraw/zinc/63/50/12/551635012.db2.gz XMFDPJMUEMJARP-UHFFFAOYSA-N 0 2 572.643 5.406 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccc(OC)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001292322 551637015 /nfs/dbraw/zinc/63/70/15/551637015.db2.gz YWSSWUZDANJDKV-UHFFFAOYSA-N 0 2 565.051 5.467 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001778765 551697914 /nfs/dbraw/zinc/69/79/14/551697914.db2.gz UGILYHKBKKMSFG-UHFFFAOYSA-N 0 2 569.108 6.062 50 0 KKAALN O=C(Nc1cc(Cl)c(Oc2cccc3cccnc32)c(Cl)c1)c1cc(Cl)cc(Br)c1O ZINC000001919965 551734319 /nfs/dbraw/zinc/73/43/19/551734319.db2.gz PRDUPMIJXZRSKN-UHFFFAOYSA-N 0 2 538.612 7.708 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1cc(Cl)cc(Cl)c1O ZINC000001919954 551734340 /nfs/dbraw/zinc/73/43/40/551734340.db2.gz QMQDSWIXLJMKFO-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN CC(C)(C)C(=O)NC(Sc1nccc(S[C@@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)=C(Cl)Cl ZINC000002067543 551745650 /nfs/dbraw/zinc/74/56/50/551745650.db2.gz YUWPQWXDRUBBAZ-CQSZACIVSA-N 0 2 568.807 6.286 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(-c4ccc5nc(NS(=O)(=O)c6ccc(C)cc6)oc5c4)cc3o2)cc1 ZINC000002179603 551784672 /nfs/dbraw/zinc/78/46/72/551784672.db2.gz MTLHVBSDSZQBBR-UHFFFAOYSA-N 0 2 574.640 5.854 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1Cl)c1ccc(Br)cc1 ZINC000002273246 551805332 /nfs/dbraw/zinc/80/53/32/551805332.db2.gz DBJNWSDMGVPJFX-UHFFFAOYSA-N 0 2 524.227 6.244 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc3c(-c4ccccc4)ccnc23)cc1 ZINC000002260573 552084188 /nfs/dbraw/zinc/08/41/88/552084188.db2.gz XQFNIWBJQOKIFQ-UHFFFAOYSA-N 0 2 517.614 6.698 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)cc(Br)c1O ZINC000002336099 552097066 /nfs/dbraw/zinc/09/70/66/552097066.db2.gz QJKFQCJPHIGNEM-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1 ZINC000002373832 552105914 /nfs/dbraw/zinc/10/59/14/552105914.db2.gz NTDYNLZYJKGNRZ-UHFFFAOYSA-N 0 2 500.577 5.168 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCC(C)C)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002605823 552136254 /nfs/dbraw/zinc/13/62/54/552136254.db2.gz GKIYZADNICUTGH-UHFFFAOYSA-N 0 2 583.135 6.226 50 0 KKAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2cccs2)cc1 ZINC000002865812 552205412 /nfs/dbraw/zinc/20/54/12/552205412.db2.gz GZUIVJKUMAPURK-UHFFFAOYSA-N 0 2 568.731 5.292 50 0 KKAALN CCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002912683 552215056 /nfs/dbraw/zinc/21/50/56/552215056.db2.gz NHSGPTYKNJKXQS-KRWDZBQOSA-N 0 2 524.238 5.774 50 0 KKAALN CCN(CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)c1ccccc1 ZINC000002973420 552245015 /nfs/dbraw/zinc/24/50/15/552245015.db2.gz YYJFEIFDBCGKPR-UHFFFAOYSA-N 0 2 507.059 5.033 50 0 KKAALN O=C(Nc1ccc(Br)cc1)c1ccc(OC(=S)Nc2ccc(Br)cc2)cc1 ZINC000003112278 552289608 /nfs/dbraw/zinc/28/96/08/552289608.db2.gz MNCRTRJCDFIQEL-UHFFFAOYSA-N 0 2 506.219 6.240 50 0 KKAALN Oc1c(Br)cc(Br)cc1Cc1cc(Br)cc(Br)c1O ZINC000003159249 552297696 /nfs/dbraw/zinc/29/76/96/552297696.db2.gz FHTRYIHBMTYTQT-UHFFFAOYSA-N 0 2 515.821 5.739 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1c(Cl)cccc1Cl ZINC000003225229 552312303 /nfs/dbraw/zinc/31/23/03/552312303.db2.gz UEFZGBPKGQUKRM-UHFFFAOYSA-N 0 2 564.266 5.414 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1cc(Cl)ccc1Cl ZINC000003225250 552312318 /nfs/dbraw/zinc/31/23/18/552312318.db2.gz USPMQIDAWYAOFJ-UHFFFAOYSA-N 0 2 564.266 5.414 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)cc3Cl)c(Cl)cc2Cl)cc1Cl ZINC000003226163 552312843 /nfs/dbraw/zinc/31/28/43/552312843.db2.gz YRWYBELTSOSDEY-UHFFFAOYSA-N 0 2 568.237 6.510 50 0 KKAALN CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000003261043 552326310 /nfs/dbraw/zinc/32/63/10/552326310.db2.gz QUFHAQQMAMKUFI-UHFFFAOYSA-N 0 2 528.037 6.955 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(I)c1)c1ccc(Cl)cc1 ZINC000003261108 552326322 /nfs/dbraw/zinc/32/63/22/552326322.db2.gz LZULHYUJZZPSMU-UHFFFAOYSA-N 0 2 536.782 5.432 50 0 KKAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)N1c2ccccc2Sc2ccccc21 ZINC000003269169 552331336 /nfs/dbraw/zinc/33/13/36/552331336.db2.gz RJPRXVKMGNCMKH-UHFFFAOYSA-N 0 2 522.629 5.535 50 0 KKAALN O=C(NCCSCc1ccccc1)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632218 552397680 /nfs/dbraw/zinc/39/76/80/552397680.db2.gz KJBYKJIVTOWEMC-UHFFFAOYSA-N 0 2 540.508 5.159 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OCCCCOc2ccc(Cl)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004015259 552426471 /nfs/dbraw/zinc/42/64/71/552426471.db2.gz NEBXIZLSAHOBDV-UHFFFAOYSA-N 0 2 649.618 7.450 50 0 KKAALN Cc1[nH]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1ccc(Br)cc1 ZINC000004180065 552446638 /nfs/dbraw/zinc/44/66/38/552446638.db2.gz VSNPDFZAUWDDMG-UHFFFAOYSA-N 0 2 713.639 7.687 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1C)C[C@@H](C)CC2 ZINC000006115888 552534819 /nfs/dbraw/zinc/53/48/19/552534819.db2.gz VBFXJCSZOKMKMR-INIZCTEOSA-N 0 2 536.679 5.846 50 0 KKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000006144671 552546972 /nfs/dbraw/zinc/54/69/72/552546972.db2.gz RRGSQMIETVNWTM-CYBMUJFWSA-N 0 2 543.673 5.493 50 0 KKAALN CCOC(=O)c1cc(CC)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000006146065 552547625 /nfs/dbraw/zinc/54/76/25/552547625.db2.gz YKHCHJVWCZVDSW-UHFFFAOYSA-N 0 2 517.032 5.628 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Br)cc1)CCCC2 ZINC000006146099 552547683 /nfs/dbraw/zinc/54/76/83/552547683.db2.gz JCSUFZCCABNADN-UHFFFAOYSA-N 0 2 587.521 6.054 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(-c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000006147238 552548841 /nfs/dbraw/zinc/54/88/41/552548841.db2.gz BCYHJGYRPXWTAS-UHFFFAOYSA-N 0 2 506.971 5.205 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)sc2c1CCCC2 ZINC000006152775 552551746 /nfs/dbraw/zinc/55/17/46/552551746.db2.gz GEARXGWCZGWGHE-AWEZNQCLSA-N 0 2 597.136 5.503 50 0 KKAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc3cccc4ccccc43)c1)oc1ccccc12 ZINC000006244410 552573314 /nfs/dbraw/zinc/57/33/14/552573314.db2.gz WWWIINBPRXPFEF-HXUWFJFHSA-N 0 2 594.645 6.733 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1cc2ccccc2cc1Br)c1cc(I)cc(I)c1O ZINC000008386253 552991914 /nfs/dbraw/zinc/99/19/14/552991914.db2.gz MBPKICBRUYNDGQ-UHFFFAOYSA-N 0 2 720.526 8.215 50 0 KKAALN Cc1ccc(-n2c(O)c([C@@H]3c4ccccc4O[C@@H]4[C@H]3C(=O)N(c3ccc(C)cc3)C(=S)N4c3ccc(C)cc3)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000008437592 553031975 /nfs/dbraw/zinc/03/19/75/553031975.db2.gz GTLYIJILWSWQNP-MRURGDIWSA-N 0 2 736.919 8.158 50 0 KKAALN CCOC(=O)c1cc(Br)ccc1-c1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)o1 ZINC000008443305 553045862 /nfs/dbraw/zinc/04/58/62/553045862.db2.gz XSLLWDKATVOCPF-UHFFFAOYSA-N 0 2 653.533 7.465 50 0 KKAALN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1N=CC1C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)N=C1C ZINC000008443428 553046548 /nfs/dbraw/zinc/04/65/48/553046548.db2.gz BKCQARYXSLYCIR-ZCTHSVRISA-N 0 2 533.720 7.292 50 0 KKAALN Cc1ccc2c(c1)NC(C)(C)c1ss/c(=N\c3ccc(S(=O)(=O)Nc4nccs4)cc3)c1-2 ZINC000008951480 553193779 /nfs/dbraw/zinc/19/37/79/553193779.db2.gz LNRLHCBEAXQKDE-GFMRDNFCSA-N 0 2 500.696 5.935 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000009432172 553261338 /nfs/dbraw/zinc/26/13/38/553261338.db2.gz ADNYJDXIDPZVNO-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000009432176 553261585 /nfs/dbraw/zinc/26/15/85/553261585.db2.gz BAWMNCLPBFPZRQ-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432184 553261679 /nfs/dbraw/zinc/26/16/79/553261679.db2.gz BPCMKJATVPZIDI-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432266 553262113 /nfs/dbraw/zinc/26/21/13/553262113.db2.gz OMWATHXHDDRULR-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009432300 553262400 /nfs/dbraw/zinc/26/24/00/553262400.db2.gz MTJVMNJNJOEMJG-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000009597252 553283514 /nfs/dbraw/zinc/28/35/14/553283514.db2.gz VGLAOZZZHNBDEF-LADGPHEKSA-N 0 2 519.026 5.527 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000009597260 553283525 /nfs/dbraw/zinc/28/35/25/553283525.db2.gz IYXVJHFBFHFPAF-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000009597258 553283579 /nfs/dbraw/zinc/28/35/79/553283579.db2.gz IYXVJHFBFHFPAF-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009597378 553283735 /nfs/dbraw/zinc/28/37/35/553283735.db2.gz DSZXWLFSRIZUAJ-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679582 553296389 /nfs/dbraw/zinc/29/63/89/553296389.db2.gz XLSQGSNCWHFQOI-JOCHJYFZSA-N 0 2 508.397 5.827 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000009892675 553315149 /nfs/dbraw/zinc/31/51/49/553315149.db2.gz LPIUJYYKTJEWJM-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1Cl ZINC000009892676 553315153 /nfs/dbraw/zinc/31/51/53/553315153.db2.gz BUSSQOKITIIXQV-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)NCc3ccccc3Cl)[nH]2)cc1 ZINC000012112511 553351478 /nfs/dbraw/zinc/35/14/78/553351478.db2.gz XMMZRFXOGQWMNI-UHFFFAOYSA-N 0 2 512.056 5.280 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)NCc3ccccc3Cl)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112511 553351479 /nfs/dbraw/zinc/35/14/79/553351479.db2.gz XMMZRFXOGQWMNI-UHFFFAOYSA-N 0 2 512.056 5.280 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2cccc(Cl)c2C)cc1 ZINC000012252385 553355704 /nfs/dbraw/zinc/35/57/04/553355704.db2.gz QJCHXLNESUHRGK-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2cccc(Cl)c2C)cc1 ZINC000012252385 553355706 /nfs/dbraw/zinc/35/57/06/553355706.db2.gz QJCHXLNESUHRGK-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1ccc(C)cc1 ZINC000012311220 553357196 /nfs/dbraw/zinc/35/71/96/553357196.db2.gz MCOYFAMQKVBLKV-UHFFFAOYSA-N 0 2 519.432 6.881 50 0 KKAALN O=C(Nc1ccc(C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1)c1c(O)c2cccc3c2n(c1=O)CCC3 ZINC000012959599 553430291 /nfs/dbraw/zinc/43/02/91/553430291.db2.gz DDEYAIQXQUSLEV-UHFFFAOYSA-N 0 2 562.669 7.288 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2cc(Cl)ccc2C)cc1 ZINC000015838076 553537673 /nfs/dbraw/zinc/53/76/73/553537673.db2.gz MBDKXZSIMWMEOP-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2cc(Cl)ccc2C)cc1 ZINC000015838076 553537674 /nfs/dbraw/zinc/53/76/74/553537674.db2.gz MBDKXZSIMWMEOP-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1 ZINC000015911169 553541114 /nfs/dbraw/zinc/54/11/14/553541114.db2.gz MLAARQBQJWQQHO-UHFFFAOYSA-N 0 2 515.466 7.087 50 0 KKAALN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O ZINC000016312183 553560010 /nfs/dbraw/zinc/56/00/10/553560010.db2.gz DJMRQFQARHPSNO-ULJHMMPZSA-N 0 2 508.603 5.486 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000020134639 553592919 /nfs/dbraw/zinc/59/29/19/553592919.db2.gz VAEJEMKZFYBGCK-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020135122 553593215 /nfs/dbraw/zinc/59/32/15/553593215.db2.gz DHSXOTHNKPFALJ-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C(=O)c2cc(NC(=O)c3cc(I)cc(I)c3O)ccc2Cl)cc1 ZINC000072119086 553640628 /nfs/dbraw/zinc/64/06/28/553640628.db2.gz WQCUPNFAUQDVHR-UHFFFAOYSA-N 0 2 617.608 6.047 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490508 553660459 /nfs/dbraw/zinc/66/04/59/553660459.db2.gz DIARCSKNTKSRMF-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490562 553660633 /nfs/dbraw/zinc/66/06/33/553660633.db2.gz JMFBYYCWIZEXNI-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490544 553660673 /nfs/dbraw/zinc/66/06/73/553660673.db2.gz SEPNIRJRMNYOTF-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490588 553660777 /nfs/dbraw/zinc/66/07/77/553660777.db2.gz SFROHCJSYFUVCY-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490614 553661104 /nfs/dbraw/zinc/66/11/04/553661104.db2.gz YBXCZETZKRUQLK-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490612 553661218 /nfs/dbraw/zinc/66/12/18/553661218.db2.gz YBXCZETZKRUQLK-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490712 553661688 /nfs/dbraw/zinc/66/16/88/553661688.db2.gz SENQOYBAHGIOGU-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000020490725 553661920 /nfs/dbraw/zinc/66/19/20/553661920.db2.gz HSJWZLIWPHMEET-XZOQPEGZSA-N 0 2 508.525 5.282 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020490739 553662092 /nfs/dbraw/zinc/66/20/92/553662092.db2.gz YQRQUBLMJMPKLT-XZOQPEGZSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490877 553662731 /nfs/dbraw/zinc/66/27/31/553662731.db2.gz VRFQNEOTZLZMDN-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020490964 553663250 /nfs/dbraw/zinc/66/32/50/553663250.db2.gz QIWOJPPUVCUHNC-UKILVPOCSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020491000 553663571 /nfs/dbraw/zinc/66/35/71/553663571.db2.gz CPCVBPZVICWZLZ-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020491044 553664002 /nfs/dbraw/zinc/66/40/02/553664002.db2.gz JHRMQBKGLBLMCH-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020491043 553664031 /nfs/dbraw/zinc/66/40/31/553664031.db2.gz JHRMQBKGLBLMCH-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020491120 553664040 /nfs/dbraw/zinc/66/40/40/553664040.db2.gz ZUJCNGGHVVHLTL-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020491088 553664115 /nfs/dbraw/zinc/66/41/15/553664115.db2.gz NRTDNCXOJQFSDS-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491214 553664415 /nfs/dbraw/zinc/66/44/15/553664415.db2.gz GAOBVNDDBUTYPI-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491332 553665243 /nfs/dbraw/zinc/66/52/43/553665243.db2.gz CGYCADBPENOALF-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@@H]4C)cc3)c(=O)c2cc1OCC ZINC000020644622 553684679 /nfs/dbraw/zinc/68/46/79/553684679.db2.gz ZAAVXIMSLIQOMW-NPPFBWRTSA-N 0 2 509.672 5.459 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3C)S2)cc1 ZINC000020850103 553699735 /nfs/dbraw/zinc/69/97/35/553699735.db2.gz FTHDGKJFTNYXTI-SVBPBHIXSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000020903694 553701819 /nfs/dbraw/zinc/70/18/19/553701819.db2.gz KSTJXKIXKSLFIP-IZZNHLLZSA-N 0 2 512.635 5.436 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903676 553701850 /nfs/dbraw/zinc/70/18/50/553701850.db2.gz UUDFFBRMYLXAHP-LOSJGSFVSA-N 0 2 516.598 5.402 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000020903686 553701922 /nfs/dbraw/zinc/70/19/22/553701922.db2.gz DHKXZEYAHNJODV-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903664 553701928 /nfs/dbraw/zinc/70/19/28/553701928.db2.gz ODFYAKRZXCGTSE-DHIUTWEWSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000020903678 553701984 /nfs/dbraw/zinc/70/19/84/553701984.db2.gz GAQGYJYKSKOBCN-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020903730 553702214 /nfs/dbraw/zinc/70/22/14/553702214.db2.gz IWNYRWXEYKZBHA-DQEYMECFSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020903732 553702247 /nfs/dbraw/zinc/70/22/47/553702247.db2.gz IWNYRWXEYKZBHA-RPBOFIJWSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903734 553702286 /nfs/dbraw/zinc/70/22/86/553702286.db2.gz RLSNRDIVUZMRSQ-IZZNHLLZSA-N 0 2 514.626 5.874 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903737 553702314 /nfs/dbraw/zinc/70/23/14/553702314.db2.gz RLSNRDIVUZMRSQ-CLJLJLNGSA-N 0 2 514.626 5.874 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020903787 553702699 /nfs/dbraw/zinc/70/26/99/553702699.db2.gz CMGWRYVSSXMSRR-DQEYMECFSA-N 0 2 518.589 5.705 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904089 553703724 /nfs/dbraw/zinc/70/37/24/553703724.db2.gz NIDZTYRXNHLWLQ-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NS(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)s2)cc1C ZINC000095704569 553709223 /nfs/dbraw/zinc/70/92/23/553709223.db2.gz GUOAZTODHCHNFR-UHFFFAOYSA-N 0 2 628.576 7.591 50 0 KKAALN CCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000024193015 553790339 /nfs/dbraw/zinc/79/03/39/553790339.db2.gz OSQTZYSYTKNZMM-QGZVFWFLSA-N 0 2 510.424 5.129 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Nc2ccccc2)cc1)c1ccc(Br)cc1 ZINC000097949558 553802237 /nfs/dbraw/zinc/80/22/37/553802237.db2.gz RYFKAQAJEBEFMF-UHFFFAOYSA-N 0 2 546.450 6.680 50 0 KKAALN O=C(NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1ccccc1I ZINC000097951696 553810827 /nfs/dbraw/zinc/81/08/27/553810827.db2.gz ZGNPFLJBDCOVQC-UHFFFAOYSA-N 0 2 523.602 5.002 50 0 KKAALN O=C(NC([N-]c1ccc(Cl)c[nH+]1)(C(F)(F)F)C(F)(F)F)c1ccccc1I ZINC000097951696 553810830 /nfs/dbraw/zinc/81/08/30/553810830.db2.gz ZGNPFLJBDCOVQC-UHFFFAOYSA-N 0 2 523.602 5.002 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000097956484 553839379 /nfs/dbraw/zinc/83/93/79/553839379.db2.gz KXYNPXMEWFRIFO-HAHDFKILSA-N 0 2 548.521 5.674 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000097956484 553839380 /nfs/dbraw/zinc/83/93/80/553839380.db2.gz KXYNPXMEWFRIFO-HAHDFKILSA-N 0 2 548.521 5.674 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)[C@@H]4c2ccco2)cc1OC ZINC000097956618 553840123 /nfs/dbraw/zinc/84/01/23/553840123.db2.gz XGZMKTHHRMBIFI-QHCPKHFHSA-N 0 2 540.967 5.835 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC ZINC000097956618 553840127 /nfs/dbraw/zinc/84/01/27/553840127.db2.gz XGZMKTHHRMBIFI-QHCPKHFHSA-N 0 2 540.967 5.835 50 0 KKAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 ZINC000097958319 553853149 /nfs/dbraw/zinc/85/31/49/553853149.db2.gz HYMNULOZCPGFCT-UHFFFAOYSA-N 0 2 641.823 6.479 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000033357639 553949768 /nfs/dbraw/zinc/94/97/68/553949768.db2.gz YVYRRNWMJXMDSZ-DHIUTWEWSA-N 0 2 551.441 5.766 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000033357638 553949807 /nfs/dbraw/zinc/94/98/07/553949807.db2.gz YVYRRNWMJXMDSZ-XZOQPEGZSA-N 0 2 551.441 5.766 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971984 553964591 /nfs/dbraw/zinc/96/45/91/553964591.db2.gz XLKSAPJVRLGWLI-NDEPHWFRSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971990 553964983 /nfs/dbraw/zinc/96/49/83/553964983.db2.gz KGPXNPNRDRIQJV-RUZDIDTESA-N 0 2 596.632 6.205 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971990 553964984 /nfs/dbraw/zinc/96/49/84/553964984.db2.gz KGPXNPNRDRIQJV-RUZDIDTESA-N 0 2 596.632 6.205 50 0 biogenic KKAALN COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972036 553965401 /nfs/dbraw/zinc/96/54/01/553965401.db2.gz DLVHITFJMFXZBQ-QFIPXVFZSA-N 0 2 569.610 5.546 50 0 biogenic KKAALN COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972036 553965404 /nfs/dbraw/zinc/96/54/04/553965404.db2.gz DLVHITFJMFXZBQ-QFIPXVFZSA-N 0 2 569.610 5.546 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972060 553965646 /nfs/dbraw/zinc/96/56/46/553965646.db2.gz AWPFXFXZBNXLCC-AREMUKBSSA-N 0 2 609.631 6.112 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972060 553965650 /nfs/dbraw/zinc/96/56/50/553965650.db2.gz AWPFXFXZBNXLCC-AREMUKBSSA-N 0 2 609.631 6.112 50 0 biogenic KKAALN O=C(Nc1ccc(Oc2cc(Cl)cc(Cl)c2Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000097977007 553973677 /nfs/dbraw/zinc/97/36/77/553973677.db2.gz XNRPBVOSQPMFHU-UHFFFAOYSA-N 0 2 512.003 8.357 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000097978631 553975239 /nfs/dbraw/zinc/97/52/39/553975239.db2.gz XCHXBXKBTKKHFD-CLJLJLNGSA-N 0 2 528.703 6.149 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)c1 ZINC000097980489 553988920 /nfs/dbraw/zinc/98/89/20/553988920.db2.gz JQMHFJIETBAFIQ-MWAVMZGNSA-N 0 2 710.794 5.344 50 0 KKAALN COC(=O)c1cc(Br)ccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)s1 ZINC000097982937 554006596 /nfs/dbraw/zinc/00/65/96/554006596.db2.gz DUGNVHBHXKFHKW-UHFFFAOYSA-N 0 2 529.821 5.004 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)ccc1Cl ZINC000097983931 554013207 /nfs/dbraw/zinc/01/32/07/554013207.db2.gz FUUZQJAYAOLUOQ-UHFFFAOYSA-N 0 2 579.014 7.867 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4ccco4)o3)n2)cc1OC ZINC000098015039 554095168 /nfs/dbraw/zinc/09/51/68/554095168.db2.gz WKQQMGQBHRCXPC-UHFFFAOYSA-N 0 2 564.708 5.879 50 0 KKAALN CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3ccccn3)c2)n1 ZINC000098015051 554095220 /nfs/dbraw/zinc/09/52/20/554095220.db2.gz LTDICCOPSGPGDX-UHFFFAOYSA-N 0 2 542.684 5.122 50 0 KKAALN Cc1ccc(N2C(=O)C(c3c(=O)n(-c4ccc(Cl)cc4)[nH]c3C(C)C)=C(N3CCC(C)CC3)C2=O)cc1 ZINC000035960876 554108859 /nfs/dbraw/zinc/10/88/59/554108859.db2.gz PDUCDIQHRTYPHH-UHFFFAOYSA-N 0 2 519.045 5.680 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(CC)CC)C(=O)N(c2ccc(C)cc2)C1=O ZINC000035961242 554109732 /nfs/dbraw/zinc/10/97/32/554109732.db2.gz UMRABTPXDOPTBB-UHFFFAOYSA-N 0 2 513.425 5.382 50 0 KKAALN O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@H](c2ccc(Br)cc2)N1c1nnc(SCc2ccccc2F)s1 ZINC000098047910 554157369 /nfs/dbraw/zinc/15/73/69/554157369.db2.gz XESPKLUUGSCLAB-FQEVSTJZSA-N 0 2 652.976 6.717 50 0 KKAALN CCCCCCOc1ccc([C@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC ZINC000098047942 554158144 /nfs/dbraw/zinc/15/81/44/554158144.db2.gz OIDUJYPEBNZMEX-DEOSSOPVSA-N 0 2 614.742 5.846 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1Cl ZINC000100168006 554237741 /nfs/dbraw/zinc/23/77/41/554237741.db2.gz GMJYPLLPCUILIX-UHFFFAOYSA-N 0 2 561.860 5.837 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000059103227 554378973 /nfs/dbraw/zinc/37/89/73/554378973.db2.gz YTHMWGGEQAVZGV-SANMLTNESA-N 0 2 546.421 6.164 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(Br)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000059103031 554379128 /nfs/dbraw/zinc/37/91/28/554379128.db2.gz SZJSKDWAVGVNHA-QHCPKHFHSA-N 0 2 539.227 6.360 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Cl)cc(I)c1O ZINC000100484783 554402434 /nfs/dbraw/zinc/40/24/34/554402434.db2.gz WBBRWXSMKSSCLM-UHFFFAOYSA-N 0 2 584.624 8.155 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499764 554405269 /nfs/dbraw/zinc/40/52/69/554405269.db2.gz AXBYLMLWDGHBKK-NOZRDPDXSA-N 0 2 539.850 7.017 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499762 554405296 /nfs/dbraw/zinc/40/52/96/554405296.db2.gz AXBYLMLWDGHBKK-UKILVPOCSA-N 0 2 539.850 7.017 50 0 KKAALN CCc1cccc(C(C)C)c1NC(=O)C(O)=C(c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl ZINC000100742087 554463183 /nfs/dbraw/zinc/46/31/83/554463183.db2.gz AODQLJHZTSXMHX-SANMLTNESA-N 0 2 532.489 6.543 50 0 KKAALN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)OCc1ccccc1 ZINC000101174348 554662398 /nfs/dbraw/zinc/66/23/98/554662398.db2.gz FPKLLLWMALGTOD-PMERELPUSA-N 0 2 531.612 5.645 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1OC ZINC000101289811 554707420 /nfs/dbraw/zinc/70/74/20/554707420.db2.gz ORLZBKYMHZYZHG-BVAGGSTKSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000101289878 554707469 /nfs/dbraw/zinc/70/74/69/554707469.db2.gz NCAFUCPLMYBKIO-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101290010 554707687 /nfs/dbraw/zinc/70/76/87/554707687.db2.gz FGMMZSYLQINCLQ-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101290306 554707694 /nfs/dbraw/zinc/70/76/94/554707694.db2.gz YPCBDRVGXHKODS-CLJLJLNGSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101290303 554707748 /nfs/dbraw/zinc/70/77/48/554707748.db2.gz YPCBDRVGXHKODS-UIOOFZCWSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290575 554708082 /nfs/dbraw/zinc/70/80/82/554708082.db2.gz AVWVHAJHJGIQTO-CLJLJLNGSA-N 0 2 547.080 6.225 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1F ZINC000101291675 554708589 /nfs/dbraw/zinc/70/85/89/554708589.db2.gz MIIOEIUEMQKQSP-DNQXCXABSA-N 0 2 539.007 6.105 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292841 554709456 /nfs/dbraw/zinc/70/94/56/554709456.db2.gz MDYWGJUUYREVGN-DHIUTWEWSA-N 0 2 542.970 5.935 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292831 554709459 /nfs/dbraw/zinc/70/94/59/554709459.db2.gz MDYWGJUUYREVGN-GOTSBHOMSA-N 0 2 542.970 5.935 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292836 554709473 /nfs/dbraw/zinc/70/94/73/554709473.db2.gz MDYWGJUUYREVGN-PKTZIBPZSA-N 0 2 542.970 5.935 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293359 554709893 /nfs/dbraw/zinc/70/98/93/554709893.db2.gz LRWJQLXTKOEIOI-SQHAQQRYSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293407 554710025 /nfs/dbraw/zinc/71/00/25/554710025.db2.gz JTSYKCPHUCGHCJ-IZZNHLLZSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(OC)cc(OC)c3)S2)cc1 ZINC000101294241 554710850 /nfs/dbraw/zinc/71/08/50/554710850.db2.gz RUFIAPQFHROTRI-FTJBHMTQSA-N 0 2 579.078 5.544 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1OC ZINC000101294667 554711242 /nfs/dbraw/zinc/71/12/42/554711242.db2.gz MTOKBBPLAYXZMX-BVAGGSTKSA-N 0 2 528.634 5.190 50 0 KKAALN Cc1ccc(C(NCCc2c[nH]c3ccc(F)cc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000101380763 554748004 /nfs/dbraw/zinc/74/80/04/554748004.db2.gz OSVIALDJGWBBCP-OCOZRVBESA-N 0 2 561.411 5.204 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(Br)cc43)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380881 554748388 /nfs/dbraw/zinc/74/83/88/554748388.db2.gz OWEHNKSKTNYYHG-OCEACIFDSA-N 0 2 607.892 5.727 50 0 KKAALN COc1ccc([C@@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6F)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000101405240 554761586 /nfs/dbraw/zinc/76/15/86/554761586.db2.gz NDRVJMNLDRJHTD-BNUCFEHPSA-N 0 2 627.741 6.478 50 0 KKAALN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2Cl)cc1 ZINC000101470744 554781757 /nfs/dbraw/zinc/78/17/57/554781757.db2.gz FKCFVIXGPYKDFV-WGDIFIGCSA-N 0 2 526.942 7.461 50 0 KKAALN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccccc3Cl)C2)cc1 ZINC000101470744 554781760 /nfs/dbraw/zinc/78/17/60/554781760.db2.gz FKCFVIXGPYKDFV-WGDIFIGCSA-N 0 2 526.942 7.461 50 0 KKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534515 554795467 /nfs/dbraw/zinc/79/54/67/554795467.db2.gz DEWHZKYFQSFFFT-NOZRDPDXSA-N 0 2 506.940 5.989 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(C)cc1C ZINC000101582852 554800758 /nfs/dbraw/zinc/80/07/58/554800758.db2.gz LOYJONAGSHCURF-UHFFFAOYSA-N 0 2 558.682 7.375 50 0 KKAALN O=C(c1ccc(CSc2nc3ccncc3n2Cc2ccc(F)cc2)cc1)N1CCN(c2ccccc2)CC1 ZINC000101582834 554800848 /nfs/dbraw/zinc/80/08/48/554800848.db2.gz JWBZBDQMNVQWNC-UHFFFAOYSA-N 0 2 537.664 5.873 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2cccc(C)c2)nn1-c1cc(C)ccc1C ZINC000101582893 554800867 /nfs/dbraw/zinc/80/08/67/554800867.db2.gz IXANOYCSMPQMMN-UHFFFAOYSA-N 0 2 550.058 7.963 50 0 KKAALN Cc1cccc(C)c1NC(=O)CSc1nc2c([nH]c3sc4c(c23)CCCC4)c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000101589660 554801599 /nfs/dbraw/zinc/80/15/99/554801599.db2.gz FFILEWKTXUISHB-UHFFFAOYSA-N 0 2 567.111 6.947 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101637997 554813919 /nfs/dbraw/zinc/81/39/19/554813919.db2.gz AJKOFWAIJCKAGC-NOZRDPDXSA-N 0 2 574.295 7.671 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC ZINC000101671383 554824797 /nfs/dbraw/zinc/82/47/97/554824797.db2.gz QYSMGRNYOSBSSE-VWLOTQADSA-N 0 2 554.994 5.759 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)[C@@H]4c2ccco2)cc1OC ZINC000101671383 554824800 /nfs/dbraw/zinc/82/48/00/554824800.db2.gz QYSMGRNYOSBSSE-VWLOTQADSA-N 0 2 554.994 5.759 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101969364 554854738 /nfs/dbraw/zinc/85/47/38/554854738.db2.gz LSKCJZNYUZMMJZ-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969344 554854906 /nfs/dbraw/zinc/85/49/06/554854906.db2.gz BFSGBVDMLFPSNZ-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969462 554855099 /nfs/dbraw/zinc/85/50/99/554855099.db2.gz BNMGNNMWEYNDHQ-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969389 554855115 /nfs/dbraw/zinc/85/51/15/554855115.db2.gz XXYYDKNUKHNYCJ-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969754 554855591 /nfs/dbraw/zinc/85/55/91/554855591.db2.gz MEXXTCVXAHWIGC-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969859 554855814 /nfs/dbraw/zinc/85/58/14/554855814.db2.gz XRUYBOCNLRRRKL-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969806 554855895 /nfs/dbraw/zinc/85/58/95/554855895.db2.gz UEBNWDMAIORZJJ-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969886 554855903 /nfs/dbraw/zinc/85/59/03/554855903.db2.gz ZHAKMGNDXCJQMS-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969872 554855910 /nfs/dbraw/zinc/85/59/10/554855910.db2.gz LENJIMNNGGNCAF-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969949 554856182 /nfs/dbraw/zinc/85/61/82/554856182.db2.gz FEFXKZVJFBJRDL-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969992 554856189 /nfs/dbraw/zinc/85/61/89/554856189.db2.gz YRFHBVJHWHRHLB-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970130 554856470 /nfs/dbraw/zinc/85/64/70/554856470.db2.gz BEMALAIIJYNXAI-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000101970209 554856862 /nfs/dbraw/zinc/85/68/62/554856862.db2.gz NXUWYGXUNGMXRS-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970626 554857567 /nfs/dbraw/zinc/85/75/67/554857567.db2.gz ZNHLXQHXHHBMFC-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101970727 554858012 /nfs/dbraw/zinc/85/80/12/554858012.db2.gz VVDJODOZUYQODX-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)c1 ZINC000101970968 554858677 /nfs/dbraw/zinc/85/86/77/554858677.db2.gz RYSGOGRPSHTAMJ-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971249 554858886 /nfs/dbraw/zinc/85/88/86/554858886.db2.gz JDONOMXDAMBQBX-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101971146 554858935 /nfs/dbraw/zinc/85/89/35/554858935.db2.gz AVUJQYGRMVABTB-SVBPBHIXSA-N 0 2 542.661 5.499 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101971164 554858959 /nfs/dbraw/zinc/85/89/59/554858959.db2.gz AVUJQYGRMVABTB-KAYWLYCHSA-N 0 2 542.661 5.499 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971496 554859263 /nfs/dbraw/zinc/85/92/63/554859263.db2.gz ZTEJRTNBLKJYBB-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101971647 554859559 /nfs/dbraw/zinc/85/95/59/554859559.db2.gz IVUCVDPPGUASIB-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971688 554859621 /nfs/dbraw/zinc/85/96/21/554859621.db2.gz SMOQTZODTDEYRZ-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O ZINC000101971542 554859633 /nfs/dbraw/zinc/85/96/33/554859633.db2.gz ZXZONAMRQRSPIY-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971732 554859809 /nfs/dbraw/zinc/85/98/09/554859809.db2.gz QDXMUTAPWUSBME-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972435 554860455 /nfs/dbraw/zinc/86/04/55/554860455.db2.gz CNCLWJWPIKNDLC-BJKOFHAPSA-N 0 2 538.551 5.290 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101972350 554860487 /nfs/dbraw/zinc/86/04/87/554860487.db2.gz DUWUBMMXWPYYMY-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1F ZINC000101972978 554861589 /nfs/dbraw/zinc/86/15/89/554861589.db2.gz ROTJNFVJCYNRCG-RPWUZVMVSA-N 0 2 539.007 6.105 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000101973141 554861597 /nfs/dbraw/zinc/86/15/97/554861597.db2.gz VOFFOHVIBOPBTJ-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000101973121 554861668 /nfs/dbraw/zinc/86/16/68/554861668.db2.gz UDEGBRZOSDWXSA-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973234 554862044 /nfs/dbraw/zinc/86/20/44/554862044.db2.gz IETPDRQVNPKEQU-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101973468 554862368 /nfs/dbraw/zinc/86/23/68/554862368.db2.gz BDVDSHYZXIFYFN-WIOPSUGQSA-N 0 2 530.581 5.041 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101973588 554862682 /nfs/dbraw/zinc/86/26/82/554862682.db2.gz ASTDXYDNUJTRTG-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(CC(=O)N2CCN(C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102144300 554889062 /nfs/dbraw/zinc/88/90/62/554889062.db2.gz XKFLZEWHPGSBIZ-MHZLTWQESA-N 0 2 547.017 6.012 50 0 KKAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000102230278 554899910 /nfs/dbraw/zinc/89/99/10/554899910.db2.gz AVWASFFAHDXSHV-UHFFFAOYSA-N 0 2 527.400 5.113 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102436137 554928272 /nfs/dbraw/zinc/92/82/72/554928272.db2.gz FVFFBYJSJDCIOK-UHFFFAOYSA-N 0 2 617.152 6.423 50 0 KKAALN COc1ccc(Cn2c3nc4ccccc4nc3c(S(=O)(=O)c3ccccc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102437004 554928476 /nfs/dbraw/zinc/92/84/76/554928476.db2.gz NOUWGMZISRYGPP-UHFFFAOYSA-N 0 2 619.124 5.928 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000102447964 554930780 /nfs/dbraw/zinc/93/07/80/554930780.db2.gz NSZGYKMLAABYPX-XMMPIXPASA-N 0 2 612.733 5.859 50 0 KKAALN CCCCOCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000102448758 554931052 /nfs/dbraw/zinc/93/10/52/554931052.db2.gz CQMNJSZLYBGQPY-UHFFFAOYSA-N 0 2 606.770 6.042 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102559242 554966429 /nfs/dbraw/zinc/96/64/29/554966429.db2.gz VSOFPIDYBZBJCZ-MFUXGYHDSA-N 0 2 555.030 6.397 50 0 KKAALN Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1[C@@H](c1[nH]n(-c2ccccc2)c(=O)c1C)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000102694692 555009645 /nfs/dbraw/zinc/00/96/45/555009645.db2.gz BMSUETPYNCWBPY-XIFFEERXSA-N 0 2 608.702 7.553 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810432 555074502 /nfs/dbraw/zinc/07/45/02/555074502.db2.gz AFAOYCFSQAVDSQ-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1 ZINC000102884018 555112616 /nfs/dbraw/zinc/11/26/16/555112616.db2.gz WEIMJCRLMAMEIH-HHHXNRCGSA-N 0 2 552.594 6.439 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 ZINC000102926469 555150765 /nfs/dbraw/zinc/15/07/65/555150765.db2.gz RNKJPLIKCCZRGJ-UHFFFAOYSA-N 0 2 575.672 5.292 50 0 KKAALN CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3cc(C(C)(C)C)ccc3C)ccc21 ZINC000102926528 555151131 /nfs/dbraw/zinc/15/11/31/555151131.db2.gz HFARGXOXPIPMMN-UHFFFAOYSA-N 0 2 563.727 7.908 50 0 KKAALN CCOc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(Cl)cc1Cl ZINC000102934242 555161477 /nfs/dbraw/zinc/16/14/77/555161477.db2.gz BZVOFWFRNLSNOV-UHFFFAOYSA-N 0 2 617.891 5.659 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)n2nc3c4c2cccc4C(=O)c2ccccc2-3)ccc1Cl ZINC000102935524 555162909 /nfs/dbraw/zinc/16/29/09/555162909.db2.gz LDJBYQLJVDQSTQ-UHFFFAOYSA-N 0 2 543.988 5.399 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102968383 555180697 /nfs/dbraw/zinc/18/06/97/555180697.db2.gz GCMHPLVLLJLKBL-UHFFFAOYSA-N 0 2 574.295 7.880 50 0 KKAALN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@](C)(CCC[C@@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000102973516 555183246 /nfs/dbraw/zinc/18/32/46/555183246.db2.gz BNDJSXGDRHCEBG-KGNWFRAISA-N 0 2 590.845 10.739 50 0 KKAALN COc1cccc(-c2nnc(NC(=O)[C@H]3CCCN3C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)c1 ZINC000102977515 555186805 /nfs/dbraw/zinc/18/68/05/555186805.db2.gz JFGFOXKVFFUZMX-QGZVFWFLSA-N 0 2 544.477 5.495 50 0 KKAALN Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)Nc3ccc(C)c(S(=O)(=O)Nc4cccc(Cl)c4)c3)cc12 ZINC000102977538 555186946 /nfs/dbraw/zinc/18/69/46/555186946.db2.gz LSDFYJSSZQSDSI-UHFFFAOYSA-N 0 2 555.056 6.549 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cc(Cl)ccc2OC)c1=O ZINC000102988319 555191597 /nfs/dbraw/zinc/19/15/97/555191597.db2.gz OKEJYAFYZPYFAO-UHFFFAOYSA-N 0 2 618.267 6.113 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccc(OCc3ccccc3)cc2)ccc1Cl ZINC000102999715 555199415 /nfs/dbraw/zinc/19/94/15/555199415.db2.gz MURDNQRPGHHZPJ-UHFFFAOYSA-N 0 2 553.036 5.746 50 0 KKAALN CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 ZINC000103105635 555282761 /nfs/dbraw/zinc/28/27/61/555282761.db2.gz RXSRTGDFUZYCTR-GOSISDBHSA-N 0 2 610.519 7.106 50 0 KKAALN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000250915642 562881664 /nfs/dbraw/zinc/88/16/64/562881664.db2.gz IHIUGIVXARLYHP-YBXDKENTSA-N 0 2 638.657 7.104 50 0 investigational KKAALN Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCC[N@H+]2C[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000250915642 562881665 /nfs/dbraw/zinc/88/16/65/562881665.db2.gz IHIUGIVXARLYHP-YBXDKENTSA-N 0 2 638.657 7.104 50 0 investigational KKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(Br)cc2)c1=O ZINC000136835941 571449775 /nfs/dbraw/zinc/44/97/75/571449775.db2.gz DLYLQUXTZMVJJR-UHFFFAOYSA-N 0 2 531.539 6.386 50 0 KKAALN O=C1C([C@H](c2cn(-c3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccccc2)c2ccc(O)cc2)C(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 ZINC000150361414 571463843 /nfs/dbraw/zinc/46/38/43/571463843.db2.gz NVRXKDKBNIZTKG-QNGWXLTQSA-N 0 2 795.777 11.537 50 0 KKAALN O=c1c([C@H](c2cn(-c3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000150361414 571463844 /nfs/dbraw/zinc/46/38/44/571463844.db2.gz NVRXKDKBNIZTKG-QNGWXLTQSA-N 0 2 795.777 11.537 50 0 KKAALN O=C1C([C@@H](c2cn(-c3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccccc2)c2ccc(O)cc2)C(c2ccccc2)=NN1c1nc(-c2ccc(Cl)cc2)cs1 ZINC000150361412 571463846 /nfs/dbraw/zinc/46/38/46/571463846.db2.gz NVRXKDKBNIZTKG-DIPNUNPCSA-N 0 2 795.777 11.537 50 0 KKAALN O=c1c([C@@H](c2cn(-c3nc(-c4ccc(Cl)cc4)cs3)nc2-c2ccccc2)c2ccc(O)cc2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC000150361412 571463847 /nfs/dbraw/zinc/46/38/47/571463847.db2.gz NVRXKDKBNIZTKG-DIPNUNPCSA-N 0 2 795.777 11.537 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000150419663 571487101 /nfs/dbraw/zinc/48/71/01/571487101.db2.gz LOFKDZNXNKOELD-UHFFFAOYSA-N 0 2 632.767 6.922 50 0 KKAALN O=C(Nc1ccc(Sc2ccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc43)cc2)cc1)c1cc(-c2ccc(F)cc2)nc2ccccc21 ZINC000150440985 571498193 /nfs/dbraw/zinc/49/81/93/571498193.db2.gz YVRQWXVFOIDNGC-UHFFFAOYSA-N 0 2 714.797 11.051 50 0 KKAALN COc1ccccc1Cn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(Cl)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000150473093 571510091 /nfs/dbraw/zinc/51/00/91/571510091.db2.gz IYIWNSDSHMFMDP-UHFFFAOYSA-N 0 2 653.569 6.582 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150661366 571527328 /nfs/dbraw/zinc/52/73/28/571527328.db2.gz NRGJJSBXVDCEOG-JOMNFKBKSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150661366 571527329 /nfs/dbraw/zinc/52/73/29/571527329.db2.gz NRGJJSBXVDCEOG-JOMNFKBKSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccccc1N1CC[NH+]([C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2CCC(=O)NCc2ccccc2Cl)CC1 ZINC000299759611 572134881 /nfs/dbraw/zinc/13/48/81/572134881.db2.gz NLPJWDAPDLOKGC-MFMCTBQISA-N 0 2 561.170 5.458 50 0 KKAALN COc1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@H]23)C1O ZINC000245326839 572232825 /nfs/dbraw/zinc/23/28/25/572232825.db2.gz MATJMIKCYLFSEE-OCFYOKIWSA-N 0 2 563.835 5.384 50 0 KKAALN O=C(C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253402466 572285555 /nfs/dbraw/zinc/28/55/55/572285555.db2.gz GKJCDGRWGHCELM-NRFANRHFSA-N 0 2 537.568 5.512 50 0 KKAALN O=C(C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253402466 572285556 /nfs/dbraw/zinc/28/55/56/572285556.db2.gz GKJCDGRWGHCELM-NRFANRHFSA-N 0 2 537.568 5.512 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414818 572288980 /nfs/dbraw/zinc/28/89/80/572288980.db2.gz YSCZDKNKHOLVKJ-LJAQVGFWSA-N 0 2 661.751 6.971 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414818 572288981 /nfs/dbraw/zinc/28/89/81/572288981.db2.gz YSCZDKNKHOLVKJ-LJAQVGFWSA-N 0 2 661.751 6.971 50 0 KKAALN O=C(C[C@@H](c1ccc(O)c(Cl)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253415014 572289207 /nfs/dbraw/zinc/28/92/07/572289207.db2.gz ZJLXFTGNPWLMQV-IBGZPJMESA-N 0 2 519.981 5.765 50 0 KKAALN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000253486902 572289976 /nfs/dbraw/zinc/28/99/76/572289976.db2.gz AWXCJJFOEIFUIY-LFMLTOHYSA-N 0 2 632.716 7.001 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)cc2c1 ZINC000253623720 572301713 /nfs/dbraw/zinc/30/17/13/572301713.db2.gz IUOVOAJPVOWNCJ-QGZVFWFLSA-N 0 2 515.905 5.522 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)cc2c1 ZINC000253623719 572301724 /nfs/dbraw/zinc/30/17/24/572301724.db2.gz IUOVOAJPVOWNCJ-KRWDZBQOSA-N 0 2 515.905 5.522 50 0 KKAALN COc1ccc2cc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c(=O)[nH]c2c1 ZINC000253623918 572301786 /nfs/dbraw/zinc/30/17/86/572301786.db2.gz SUOBLYRLFMAAMK-QFIPXVFZSA-N 0 2 566.610 5.668 50 0 KKAALN COc1ccc2cc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000253623918 572301787 /nfs/dbraw/zinc/30/17/87/572301787.db2.gz SUOBLYRLFMAAMK-QFIPXVFZSA-N 0 2 566.610 5.668 50 0 KKAALN COc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OCCc1ccc2c(c1)CCO2 ZINC000409415437 1069812648 /nfs/dbraw/zinc/81/26/48/1069812648.db2.gz IKAOQOGHUWJHLJ-RUZDIDTESA-N 0 2 571.025 6.283 50 0 KKAALN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=C[N@@H+]21 ZINC000248270230 1069850928 /nfs/dbraw/zinc/85/09/28/1069850928.db2.gz PVORPPZFOCAFCM-RQJGXFNESA-N 0 2 511.021 6.054 50 0 KKAALN O=C(/C=C\c1ccc(Br)o1)Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000102994366 1071081553 /nfs/dbraw/zinc/08/15/53/1071081553.db2.gz XMGZONCOTPBUIN-TWGQIWQCSA-N 0 2 533.297 5.653 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(-c2ccccc2)cc1 ZINC000101176825 1071157833 /nfs/dbraw/zinc/15/78/33/1071157833.db2.gz WTXVMRBKRSBKJG-UHFFFAOYSA-N 0 2 512.613 6.933 50 0 KKAALN O=C(NCCCCNC(=O)/C(=C\c1ccc(OC(F)F)cc1)c1ccccc1)/C(=C\c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000150648262 1071176448 /nfs/dbraw/zinc/17/64/48/1071176448.db2.gz AJMJSRCYPLLTSL-PUHRYQSPSA-N 0 2 632.654 7.683 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000263596263 1071299033 /nfs/dbraw/zinc/29/90/33/1071299033.db2.gz FLDBNMYJUMAXDQ-UHFFFAOYSA-N 0 2 519.648 5.656 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC(C)c2ccc(Cl)cc2Cl)c(C)c1 ZINC000254301577 1072845387 /nfs/dbraw/zinc/84/53/87/1072845387.db2.gz UTTHYQFZEZKQML-UHFFFAOYSA-N 0 2 507.399 6.155 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000254494109 1072859246 /nfs/dbraw/zinc/85/92/46/1072859246.db2.gz XCXBZMQZXKZSPX-UHFFFAOYSA-N 0 2 519.377 5.003 50 0 KKAALN O=C(N=C1N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000254499233 1072859695 /nfs/dbraw/zinc/85/96/95/1072859695.db2.gz YIMOBYNFMRGPBN-UHFFFAOYSA-N 0 2 582.425 5.500 50 0 KKAALN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccccc1OC(F)F ZINC000254568426 1072864310 /nfs/dbraw/zinc/86/43/10/1072864310.db2.gz CKEDYJDTKXAJHG-UHFFFAOYSA-N 0 2 510.906 5.487 50 0 KKAALN C=CCN=c1scc(-c2ccc(OC)cc2)n1N=Cc1cc(Br)c(O)c(Br)c1 ZINC000254722205 1072872773 /nfs/dbraw/zinc/87/27/73/1072872773.db2.gz NUOLUSIMZBTBJN-UHFFFAOYSA-N 0 2 523.250 5.425 50 0 KKAALN O=C(N=C1N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000254876640 1072888334 /nfs/dbraw/zinc/88/83/34/1072888334.db2.gz MMECIRZFAFFKGW-UHFFFAOYSA-N 0 2 626.876 5.656 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)c1ccc(COc2cccc(Cl)c2)o1 ZINC000000679913 551523777 /nfs/dbraw/zinc/52/37/77/551523777.db2.gz JTHGNSMVECPPAB-UHFFFAOYSA-N 0 2 519.366 5.009 50 0 KKAALN CC(C)(C)CC(C)(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000000846625 551549230 /nfs/dbraw/zinc/54/92/30/551549230.db2.gz LHNFICBHIFLVHF-UHFFFAOYSA-N 0 2 501.674 5.675 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccn4)nc4c(C)cc(C)cc34)cc2)no1 ZINC000001074052 551603183 /nfs/dbraw/zinc/60/31/83/551603183.db2.gz NYYDIRAMLLWGJX-UHFFFAOYSA-N 0 2 513.579 5.263 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1)c1ccccc1 ZINC000001271282 551635024 /nfs/dbraw/zinc/63/50/24/551635024.db2.gz NFNCZDNXGOPUHP-UHFFFAOYSA-N 0 2 568.680 5.461 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404634 551661750 /nfs/dbraw/zinc/66/17/50/551661750.db2.gz HDJMAJLMZBNLAZ-VWLOTQADSA-N 0 2 504.384 5.996 50 0 KKAALN CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000001689786 551689406 /nfs/dbraw/zinc/68/94/06/551689406.db2.gz VEORPZCZECFIRK-UHFFFAOYSA-N 0 2 543.875 6.474 50 0 in-vitro KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Cl)cc(I)c1O ZINC000001764013 551694721 /nfs/dbraw/zinc/69/47/21/551694721.db2.gz LTYWKFXPHISZIB-UHFFFAOYSA-N 0 2 584.624 8.155 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Cl)cc(I)c1O ZINC000001871215 551719735 /nfs/dbraw/zinc/71/97/35/551719735.db2.gz KEIDTVQZXUJWCH-UHFFFAOYSA-N 0 2 584.624 8.155 50 0 KKAALN Cc1ccc(-n2c3nc4ccccc4nc3c(S(=O)(=O)c3ccc(C)cc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001873300 551720327 /nfs/dbraw/zinc/72/03/27/551720327.db2.gz RWOAFLQZUYTGGM-UHFFFAOYSA-N 0 2 568.680 5.824 50 0 KKAALN COc1ccc(NC(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)cc1 ZINC000001876427 551722573 /nfs/dbraw/zinc/72/25/73/551722573.db2.gz HLIRYSRZBJWGRI-UHFFFAOYSA-N 0 2 582.642 5.394 50 0 KKAALN O=C(Nc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1Cl)c1cc(Br)cc(Br)c1O ZINC000001877482 551723186 /nfs/dbraw/zinc/72/31/86/551723186.db2.gz FWHXCBMHSNBTOS-UHFFFAOYSA-N 0 2 578.471 7.361 50 0 KKAALN O=C(Nc1ccc(Oc2cc3ccccc3cc2Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001884532 551725281 /nfs/dbraw/zinc/72/52/81/551725281.db2.gz LRFNYVJZVSWRBD-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN O=C(Nc1ccc(Cl)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1cc(Br)cc(Br)c1O ZINC000001954753 551735622 /nfs/dbraw/zinc/73/56/22/551735622.db2.gz VWMZUTJGDKVRMC-UHFFFAOYSA-N 0 2 580.081 6.309 50 0 KKAALN CC(C)(C)c1ccc(C(=O)Nc2ccc3c(c2)S(=O)(=O)c2cc(NC(=O)c4ccc(C(C)(C)C)cc4)ccc2-3)cc1 ZINC000002067893 551745631 /nfs/dbraw/zinc/74/56/31/551745631.db2.gz FNLHIJBVMCOQPI-UHFFFAOYSA-N 0 2 566.723 7.599 50 0 KKAALN COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1C)CCCC2 ZINC000002244476 551799351 /nfs/dbraw/zinc/79/93/51/551799351.db2.gz JJCKIYHNCNWHOY-UHFFFAOYSA-N 0 2 508.625 5.210 50 0 KKAALN COC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002330524 551809417 /nfs/dbraw/zinc/80/94/17/551809417.db2.gz VXFCKBQKWFJPEM-UHFFFAOYSA-N 0 2 503.005 5.293 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1C1CCCCC1)c1ccccc1 ZINC000002320117 552093937 /nfs/dbraw/zinc/09/39/37/552093937.db2.gz LJYSHLYMYQNADO-UHFFFAOYSA-N 0 2 546.674 5.723 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2ncccc21)c1ccc(Br)cc1 ZINC000002420147 552115558 /nfs/dbraw/zinc/11/55/58/552115558.db2.gz QMHNEXYNDSGQSJ-UHFFFAOYSA-N 0 2 506.385 5.485 50 0 KKAALN O=S(=O)(Nc1nc(-c2cccnc2)nc2sc3c(c21)CCCC3)c1ccc(Br)cc1 ZINC000002624772 552138728 /nfs/dbraw/zinc/13/87/28/552138728.db2.gz JTQOAGCZHBFBKZ-UHFFFAOYSA-N 0 2 501.431 5.195 50 0 KKAALN O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000002636387 552140989 /nfs/dbraw/zinc/14/09/89/552140989.db2.gz PNBQHABEFVGKGX-UHFFFAOYSA-N 0 2 545.564 6.072 50 0 KKAALN Cc1cc(=O)oc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)ccc12 ZINC000002655312 552148620 /nfs/dbraw/zinc/14/86/20/552148620.db2.gz YKYQTZBAEWUHHG-UHFFFAOYSA-N 0 2 509.392 5.523 50 0 KKAALN CCOc1ccccc1-c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c2ccccc2n1 ZINC000002737985 552170753 /nfs/dbraw/zinc/17/07/53/552170753.db2.gz PFJNMQSOZPXZFH-UHFFFAOYSA-N 0 2 555.616 5.152 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2ccccc2c1)c1ccc(Br)cc1 ZINC000003001629 552252256 /nfs/dbraw/zinc/25/22/56/552252256.db2.gz QVMORVGLCRAUPP-UHFFFAOYSA-N 0 2 505.397 6.090 50 0 KKAALN O=C(Nc1cccc(Br)c1)c1cccc(OC(=S)Nc2cccc(Br)c2)c1 ZINC000003082039 552285501 /nfs/dbraw/zinc/28/55/01/552285501.db2.gz BJCIDUWYXMDMJL-UHFFFAOYSA-N 0 2 506.219 6.240 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(Br)cc(I)c1O ZINC000003082281 552285593 /nfs/dbraw/zinc/28/55/93/552285593.db2.gz WFQVZCHIQNOKGE-UHFFFAOYSA-N 0 2 579.015 7.111 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3c(F)cccc3F)c(Cl)cc2Cl)cc1Cl ZINC000003226339 552313119 /nfs/dbraw/zinc/31/31/19/552313119.db2.gz JJNCFJZXEJPWOA-UHFFFAOYSA-N 0 2 551.782 5.995 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCCc3ccccc3)c(Cl)cc2Cl)cc1Cl ZINC000003270267 552331773 /nfs/dbraw/zinc/33/17/73/552331773.db2.gz PMJHSJAEKMVMEL-UHFFFAOYSA-N 0 2 543.856 5.437 50 0 KKAALN Cc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc1Cl ZINC000003632196 552397721 /nfs/dbraw/zinc/39/77/21/552397721.db2.gz JNEOEVOEBWLKRK-UHFFFAOYSA-N 0 2 514.832 5.710 50 0 KKAALN O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(I)cc(I)c1O ZINC000004014253 552426268 /nfs/dbraw/zinc/42/62/68/552426268.db2.gz WGHVUSHFKJAHIP-UHFFFAOYSA-N 0 2 533.918 5.161 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2OCCOCCOc2ccc(Cl)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004015260 552426561 /nfs/dbraw/zinc/42/65/61/552426561.db2.gz PDXRNPVJPZHUEO-UHFFFAOYSA-N 0 2 665.617 6.686 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n([C@H](C)c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000006116217 552534891 /nfs/dbraw/zinc/53/48/91/552534891.db2.gz UKSVRQHJYVLTNY-LJQANCHMSA-N 0 2 514.607 5.480 50 0 KKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000006144390 552546374 /nfs/dbraw/zinc/54/63/74/552546374.db2.gz ANVFPWBXMSPVKR-UONOGXRCSA-N 0 2 539.462 5.379 50 0 KKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)N1c2ccccc2C[C@@H]1C ZINC000006144393 552546400 /nfs/dbraw/zinc/54/64/00/552546400.db2.gz ANVFPWBXMSPVKR-KBPBESRZSA-N 0 2 539.462 5.379 50 0 KKAALN O=C1OC(c2cc(I)c(O)c(I)c2)(c2cc(I)c(O)c(I)c2)c2ccccc21 ZINC000008214582 552984440 /nfs/dbraw/zinc/98/44/40/552984440.db2.gz FWQKRBDABCRWKV-UHFFFAOYSA-N 0 2 821.912 5.979 50 0 in-man KKAALN O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12 ZINC000008214556 552984462 /nfs/dbraw/zinc/98/44/62/552984462.db2.gz OALHHIHQOFIMEF-UHFFFAOYSA-N 0 2 835.895 6.084 50 0 endogenous,in-man KKAALN COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008387394 552993945 /nfs/dbraw/zinc/99/39/45/552993945.db2.gz FYILFCXQVLWWEC-CJLVFECKSA-N 0 2 613.515 5.125 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 ZINC000008425737 553016566 /nfs/dbraw/zinc/01/65/66/553016566.db2.gz WLEJAVSKEMNOJK-UHFFFAOYSA-N 0 2 591.067 7.139 50 0 KKAALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000008439944 553036283 /nfs/dbraw/zinc/03/62/83/553036283.db2.gz XVXHPJCEBGEEKA-HXUWFJFHSA-N 0 2 547.283 6.159 50 0 KKAALN O=C1OC(c2ccccc2Cl)=N/C1=C\c1ccc(-c2ccc(S(=O)(=O)Nc3nccs3)cc2)o1 ZINC000008443432 553046589 /nfs/dbraw/zinc/04/65/89/553046589.db2.gz VGULMFYVEGUGSD-UYRXBGFRSA-N 0 2 511.968 5.202 50 0 KKAALN COC(=O)c1cccc(-c2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)o2)c1 ZINC000008497105 553077331 /nfs/dbraw/zinc/07/73/31/553077331.db2.gz NYBYHLDEDYWTQC-UHFFFAOYSA-N 0 2 560.610 6.313 50 0 KKAALN COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1cc(C)c(Cl)cc1Cl ZINC000008618130 553102714 /nfs/dbraw/zinc/10/27/14/553102714.db2.gz MVQOLCKYGYESST-UHFFFAOYSA-N 0 2 540.368 6.762 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000009432157 553261281 /nfs/dbraw/zinc/26/12/81/553261281.db2.gz TURBAZZNERXBTP-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000009432171 553261292 /nfs/dbraw/zinc/26/12/92/553261292.db2.gz BHPVRAVNUOOEAD-UKILVPOCSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000009432166 553261318 /nfs/dbraw/zinc/26/13/18/553261318.db2.gz BBTSFMAGBNGGOZ-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000009432169 553261370 /nfs/dbraw/zinc/26/13/70/553261370.db2.gz BHPVRAVNUOOEAD-ZCYQVOJMSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000009432167 553261451 /nfs/dbraw/zinc/26/14/51/553261451.db2.gz BBTSFMAGBNGGOZ-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)c1 ZINC000009432233 553261930 /nfs/dbraw/zinc/26/19/30/553261930.db2.gz ACJGLYFWHOCXCI-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 ZINC000009432240 553261996 /nfs/dbraw/zinc/26/19/96/553261996.db2.gz NLEBESCCERWJSL-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432274 553262262 /nfs/dbraw/zinc/26/22/62/553262262.db2.gz RCBWELSPPJSFCM-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432296 553262345 /nfs/dbraw/zinc/26/23/45/553262345.db2.gz LVWKWKAJSMWLEI-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432284 553262390 /nfs/dbraw/zinc/26/23/90/553262390.db2.gz YSSRFQWHBWHQNR-JWQCQUIFSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432302 553262409 /nfs/dbraw/zinc/26/24/09/553262409.db2.gz GQKRCCDFGBUSHB-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1 ZINC000009432312 553262655 /nfs/dbraw/zinc/26/26/55/553262655.db2.gz XPCHFEWGWAJSTF-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1 ZINC000009432311 553262660 /nfs/dbraw/zinc/26/26/60/553262660.db2.gz XPCHFEWGWAJSTF-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(-c4cc5ccccc5cc4O)nn3cnc1O2 ZINC000009446706 553265711 /nfs/dbraw/zinc/26/57/11/553265711.db2.gz JIVQULUKVKXFFI-RUZDIDTESA-N 0 2 512.529 6.023 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679065 553295980 /nfs/dbraw/zinc/29/59/80/553295980.db2.gz AGQBRSUMWMIXLV-DEOSSOPVSA-N 0 2 506.356 5.312 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(OCC)cc2)cc1 ZINC000009679447 553296279 /nfs/dbraw/zinc/29/62/79/553296279.db2.gz CXNZHIHQIGJOES-MUUNZHRXSA-N 0 2 511.578 5.801 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009679403 553296411 /nfs/dbraw/zinc/29/64/11/553296411.db2.gz XVMHAYGXBFESSC-AREMUKBSSA-N 0 2 501.970 6.055 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(Cl)cc1Cl ZINC000009892661 553315132 /nfs/dbraw/zinc/31/51/32/553315132.db2.gz DHHLOKZEMVEMME-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(F)cc1Cl ZINC000009892689 553315294 /nfs/dbraw/zinc/31/52/94/553315294.db2.gz FQYOWFBLACYTGX-UHFFFAOYSA-N 0 2 500.954 5.214 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1F ZINC000009892678 553315345 /nfs/dbraw/zinc/31/53/45/553315345.db2.gz JNSVQCAUWIPDBJ-UHFFFAOYSA-N 0 2 500.954 5.214 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cc(Cl)ccc3C)[nH]2)cc1 ZINC000012112529 553351487 /nfs/dbraw/zinc/35/14/87/553351487.db2.gz IZYPBIJGXTWCIJ-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3cc(Cl)ccc3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112529 553351488 /nfs/dbraw/zinc/35/14/88/553351488.db2.gz IZYPBIJGXTWCIJ-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@H](C)C3)c(Cl)cc2Cl)cc1Cl ZINC000014361317 553514525 /nfs/dbraw/zinc/51/45/25/553514525.db2.gz OJAPEABSNWJRJS-LBPRGKRZSA-N 0 2 521.850 5.337 50 0 KKAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1Cl ZINC000015911186 553541122 /nfs/dbraw/zinc/54/11/22/553541122.db2.gz BRAMDENELLBAJG-UHFFFAOYSA-N 0 2 511.047 6.442 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000020134648 553592900 /nfs/dbraw/zinc/59/29/00/553592900.db2.gz VAEJEMKZFYBGCK-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000020134591 553592911 /nfs/dbraw/zinc/59/29/11/553592911.db2.gz UYBBNNSNAGZWNZ-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000020134995 553593145 /nfs/dbraw/zinc/59/31/45/553593145.db2.gz SHJASDJNRCZYIE-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000020135323 553593449 /nfs/dbraw/zinc/59/34/49/553593449.db2.gz ZYTGUKVOUUUWPS-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN O=C([O-])[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788087 553637478 /nfs/dbraw/zinc/63/74/78/553637478.db2.gz XXMYDXUIZKNHDT-QNGWXLTQSA-N 0 2 619.721 7.258 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(I)cc(I)c1O ZINC000072113992 553640373 /nfs/dbraw/zinc/64/03/73/553640373.db2.gz ZTSOCMPHOSIHFE-UHFFFAOYSA-N 0 2 638.026 6.392 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490528 553660270 /nfs/dbraw/zinc/66/02/70/553660270.db2.gz NWSRZZYVUFWCMS-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490530 553660365 /nfs/dbraw/zinc/66/03/65/553660365.db2.gz NWSRZZYVUFWCMS-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490572 553660747 /nfs/dbraw/zinc/66/07/47/553660747.db2.gz AMQARNOOQLZPGV-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020490646 553661097 /nfs/dbraw/zinc/66/10/97/553661097.db2.gz SFXFKDCTIODRTN-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020490644 553661137 /nfs/dbraw/zinc/66/11/37/553661137.db2.gz SFXFKDCTIODRTN-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490624 553661258 /nfs/dbraw/zinc/66/12/58/553661258.db2.gz WRPSQSXOMZCPMS-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490666 553661508 /nfs/dbraw/zinc/66/15/08/553661508.db2.gz QLGBZFPCVVDHDX-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490706 553661553 /nfs/dbraw/zinc/66/15/53/553661553.db2.gz BTEUHYGAXQQNFL-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020490716 553661599 /nfs/dbraw/zinc/66/15/99/553661599.db2.gz ZYNFNFCPACVEDF-VWNXMTODSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000020490670 553661710 /nfs/dbraw/zinc/66/17/10/553661710.db2.gz GMSBZAXTEGUXJC-DHIUTWEWSA-N 0 2 508.525 5.282 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020490741 553661985 /nfs/dbraw/zinc/66/19/85/553661985.db2.gz YQRQUBLMJMPKLT-DHIUTWEWSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000020490771 553662072 /nfs/dbraw/zinc/66/20/72/553662072.db2.gz BPCMKJATVPZIDI-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490821 553662370 /nfs/dbraw/zinc/66/23/70/553662370.db2.gz YBIRRHGVVMGIIA-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490797 553662541 /nfs/dbraw/zinc/66/25/41/553662541.db2.gz SZJYVLDUBHCXLT-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490871 553662958 /nfs/dbraw/zinc/66/29/58/553662958.db2.gz VULILGZLUPSZMA-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490867 553662964 /nfs/dbraw/zinc/66/29/64/553662964.db2.gz APFGQZCEVKLPJB-SXOMAYOGSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020490994 553663579 /nfs/dbraw/zinc/66/35/79/553663579.db2.gz RRHXIYFNPQWTTG-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491031 553664136 /nfs/dbraw/zinc/66/41/36/553664136.db2.gz UFTDCDJMMCDHKB-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020491185 553664498 /nfs/dbraw/zinc/66/44/98/553664498.db2.gz FXLPAJXCOHUXBN-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491254 553664734 /nfs/dbraw/zinc/66/47/34/553664734.db2.gz PSRFLZCKOQKCOR-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020903627 553701461 /nfs/dbraw/zinc/70/14/61/553701461.db2.gz OLFOAYFMZKDEGJ-UPVQGACJSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903567 553701479 /nfs/dbraw/zinc/70/14/79/553701479.db2.gz FWBOECHMLJFCPK-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000020903553 553701577 /nfs/dbraw/zinc/70/15/77/553701577.db2.gz BHPVRAVNUOOEAD-ILBGXUMGSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020903625 553701621 /nfs/dbraw/zinc/70/16/21/553701621.db2.gz OLFOAYFMZKDEGJ-ISKFKSNPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903645 553701868 /nfs/dbraw/zinc/70/18/68/553701868.db2.gz CNRBTTQPSPNVQX-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903670 553701904 /nfs/dbraw/zinc/70/19/04/553701904.db2.gz UUDFFBRMYLXAHP-RPBOFIJWSA-N 0 2 516.598 5.402 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020903635 553701942 /nfs/dbraw/zinc/70/19/42/553701942.db2.gz YPYGLDUMZZFPMD-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020903758 553702182 /nfs/dbraw/zinc/70/21/82/553702182.db2.gz GFYHTSIAAUXIQT-SXOMAYOGSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000020903746 553702251 /nfs/dbraw/zinc/70/22/51/553702251.db2.gz ZBFFXJTUQSIJNZ-AOYPEHQESA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020903708 553702282 /nfs/dbraw/zinc/70/22/82/553702282.db2.gz ADBJFJPESHZPRY-RPBOFIJWSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020903789 553702558 /nfs/dbraw/zinc/70/25/58/553702558.db2.gz CMGWRYVSSXMSRR-RPBOFIJWSA-N 0 2 518.589 5.705 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903766 553702652 /nfs/dbraw/zinc/70/26/52/553702652.db2.gz SWEHSUBPUWDPSY-SXOMAYOGSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903813 553702674 /nfs/dbraw/zinc/70/26/74/553702674.db2.gz OAGSRGVJQKZFMG-LOSJGSFVSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903954 553702875 /nfs/dbraw/zinc/70/28/75/553702875.db2.gz ZQOUHGJPEHYKGQ-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903819 553702969 /nfs/dbraw/zinc/70/29/69/553702969.db2.gz OAGSRGVJQKZFMG-RPBOFIJWSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020903972 553703012 /nfs/dbraw/zinc/70/30/12/553703012.db2.gz UTSTUAWRZPKSMQ-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020904008 553703298 /nfs/dbraw/zinc/70/32/98/553703298.db2.gz SIEFSQLMHKXBQS-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020904006 553703344 /nfs/dbraw/zinc/70/33/44/553703344.db2.gz SIEFSQLMHKXBQS-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903993 553703365 /nfs/dbraw/zinc/70/33/65/553703365.db2.gz MGEBLRLXNNWZFO-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(NS(=O)(=O)c3cc(Br)c(Cl)s3)cc2)n1 ZINC000095704612 553709239 /nfs/dbraw/zinc/70/92/39/553709239.db2.gz LSLVNJUIZQMKGS-UHFFFAOYSA-N 0 2 530.941 6.746 50 0 KKAALN O=C(Nc1ccc(F)cc1)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccc(F)cc2)c1=O ZINC000096022042 553719121 /nfs/dbraw/zinc/71/91/21/553719121.db2.gz ZWSJSYJZAGSOBA-UHFFFAOYSA-N 0 2 525.305 5.067 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1 ZINC000097946044 553776163 /nfs/dbraw/zinc/77/61/63/553776163.db2.gz LSWNCQAJLBBAQN-UHFFFAOYSA-N 0 2 541.442 5.574 50 0 KKAALN O=C(Cc1ccc(Cl)c(Cl)c1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000024828581 553792478 /nfs/dbraw/zinc/79/24/78/553792478.db2.gz AWTRDTHSVMCEIF-UHFFFAOYSA-N 0 2 504.222 6.282 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2)C(C=C2NC(=O)N(Cc3ccc(F)cc3F)C2=O)C1=O ZINC000097956176 553836717 /nfs/dbraw/zinc/83/67/17/553836717.db2.gz DFLWLLHVNCDFGI-XKZIYDEJSA-N 0 2 520.923 5.578 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)c(C=C2NC(=O)N(Cc3ccc(F)cc3F)C2=O)c1=O ZINC000097956176 553836719 /nfs/dbraw/zinc/83/67/19/553836719.db2.gz DFLWLLHVNCDFGI-XKZIYDEJSA-N 0 2 520.923 5.578 50 0 KKAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1cccc3ccccc31)cc2S(=O)(=O)Nc1cccc2ccccc21 ZINC000029747849 553849109 /nfs/dbraw/zinc/84/91/09/553849109.db2.gz RVBOEODYPAXPPN-UHFFFAOYSA-N 0 2 579.659 6.314 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cc3ccc(NC(=O)c4ccccc4NS(=O)(=O)c4ccc(C)cc4)cc3)cc2)cc1 ZINC000097961248 553876321 /nfs/dbraw/zinc/87/63/21/553876321.db2.gz KEIQBOHEMJRSTA-UHFFFAOYSA-N 0 2 744.895 8.000 50 0 KKAALN Cc1ccccc1CSC1=N[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000033357591 553949288 /nfs/dbraw/zinc/94/92/88/553949288.db2.gz MCQJRJIMEMIHAD-SZPZYZBQSA-N 0 2 553.471 6.170 50 0 KKAALN Cc1ccccc1CSC1=N[C@@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@H](c2ccc(Cl)cc2)N1 ZINC000033357594 553949333 /nfs/dbraw/zinc/94/93/33/553949333.db2.gz MCQJRJIMEMIHAD-VXKWHMMOSA-N 0 2 553.471 6.170 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000033357636 553949743 /nfs/dbraw/zinc/94/97/43/553949743.db2.gz RVTUWLRLFOIAMS-BJKOFHAPSA-N 0 2 563.477 5.636 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357632 553949815 /nfs/dbraw/zinc/94/98/15/553949815.db2.gz PEKCLHBZMYJWHX-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000033357665 553949934 /nfs/dbraw/zinc/94/99/34/553949934.db2.gz BTWQNTNQAXRYOM-URXFXBBRSA-N 0 2 550.999 5.386 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000033357662 553950129 /nfs/dbraw/zinc/95/01/29/553950129.db2.gz BTWQNTNQAXRYOM-ZJSXRUAMSA-N 0 2 550.999 5.386 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(CC)cc3)=NC2=O)cc1 ZINC000033357692 553950421 /nfs/dbraw/zinc/95/04/21/553950421.db2.gz RXLTZJWIMYHFFZ-KAYWLYCHSA-N 0 2 554.672 5.604 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971996 553965137 /nfs/dbraw/zinc/96/51/37/553965137.db2.gz JCFLIHIWMWPXOJ-VWLOTQADSA-N 0 2 536.580 6.188 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971996 553965140 /nfs/dbraw/zinc/96/51/40/553965140.db2.gz JCFLIHIWMWPXOJ-VWLOTQADSA-N 0 2 536.580 6.188 50 0 biogenic KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)ccc1Cl ZINC000097982870 554005694 /nfs/dbraw/zinc/00/56/94/554005694.db2.gz SZOGFLMKXAMVDE-UHFFFAOYSA-N 0 2 590.054 5.342 50 0 KKAALN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000097994879 554032598 /nfs/dbraw/zinc/03/25/98/554032598.db2.gz LQLNYCCGDWNBSU-RBHXEPJQSA-N 0 2 593.179 7.321 50 0 KKAALN CC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000097994881 554032610 /nfs/dbraw/zinc/03/26/10/554032610.db2.gz LQLNYCCGDWNBSU-CQLKUDPESA-N 0 2 593.179 7.321 50 0 KKAALN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000097994882 554032632 /nfs/dbraw/zinc/03/26/32/554032632.db2.gz LQLNYCCGDWNBSU-WNWIJWBNSA-N 0 2 593.179 7.321 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(I)cc(I)c1O ZINC000097996961 554038898 /nfs/dbraw/zinc/03/88/98/554038898.db2.gz LDQIOTVAGVLPFZ-UHFFFAOYSA-N 0 2 676.075 8.106 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(CC)CC)C(=O)N(c2ccc(OC)cc2)C1=O ZINC000098012497 554091448 /nfs/dbraw/zinc/09/14/48/554091448.db2.gz WHVVTUIISVASPX-UHFFFAOYSA-N 0 2 529.424 5.082 50 0 KKAALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(S(=O)(=O)c4ccc(Cl)cc4)[C@@H]3c3ccc(Cl)cc3)s2)cc1 ZINC000098047902 554157249 /nfs/dbraw/zinc/15/72/49/554157249.db2.gz AOEILILZXDYBSK-NRFANRHFSA-N 0 2 604.562 6.777 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1nc(SCc2ccc(F)cc2)ncc1Cl ZINC000098047882 554157383 /nfs/dbraw/zinc/15/73/83/554157383.db2.gz BBEZKLMFODEMPU-UHFFFAOYSA-N 0 2 536.035 5.071 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(Cl)cccc1Cl ZINC000100040546 554191984 /nfs/dbraw/zinc/19/19/84/554191984.db2.gz HNUMYKPPCPQTGT-UHFFFAOYSA-N 0 2 505.405 6.573 50 0 KKAALN Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484936 554287089 /nfs/dbraw/zinc/28/70/89/554287089.db2.gz GSMIDCYYHGAIAX-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484938 554287178 /nfs/dbraw/zinc/28/71/78/554287178.db2.gz GSMIDCYYHGAIAX-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccccc1 ZINC000100617275 554432976 /nfs/dbraw/zinc/43/29/76/554432976.db2.gz XMLGQIBYBSJVQA-UHFFFAOYSA-N 0 2 542.639 6.845 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100999639 554552047 /nfs/dbraw/zinc/55/20/47/554552047.db2.gz YIDGQPFXMWUYTF-QFIPXVFZSA-N 0 2 512.422 5.750 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1 ZINC000101017330 554560848 /nfs/dbraw/zinc/56/08/48/554560848.db2.gz FCEIKFLTONDWAZ-JOCHJYFZSA-N 0 2 528.421 5.450 50 0 KKAALN Cc1ccc(-c2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2-c2ccccc2)cc1 ZINC000101036712 554565818 /nfs/dbraw/zinc/56/58/18/554565818.db2.gz BJEADRVGODJPEO-UHFFFAOYSA-N 0 2 585.715 5.181 50 0 KKAALN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@](O)(CC(=O)C3=C(O)c4ccccc4CC3)C2=O)c1 ZINC000101091147 554582166 /nfs/dbraw/zinc/58/21/66/554582166.db2.gz WSOZPASTTBPAHE-MUAVYFROSA-N 0 2 532.434 5.205 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289712 554707235 /nfs/dbraw/zinc/70/72/35/554707235.db2.gz YPOSZTJSFKBACK-DQEYMECFSA-N 0 2 567.042 5.674 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101290004 554707390 /nfs/dbraw/zinc/70/73/90/554707390.db2.gz FGMMZSYLQINCLQ-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101289998 554707476 /nfs/dbraw/zinc/70/74/76/554707476.db2.gz FGMMZSYLQINCLQ-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290362 554707802 /nfs/dbraw/zinc/70/78/02/554707802.db2.gz VPYJETUFFLWKMW-IZZNHLLZSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101290936 554708244 /nfs/dbraw/zinc/70/82/44/554708244.db2.gz DPYSVRWDOJSSRC-CLJLJLNGSA-N 0 2 546.624 5.411 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101290933 554708320 /nfs/dbraw/zinc/70/83/20/554708320.db2.gz DPYSVRWDOJSSRC-IZZNHLLZSA-N 0 2 546.624 5.411 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1F ZINC000101291670 554708628 /nfs/dbraw/zinc/70/86/28/554708628.db2.gz MIIOEIUEMQKQSP-ZEQRLZLVSA-N 0 2 539.007 6.105 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(Br)cc2)cc1 ZINC000101291367 554708709 /nfs/dbraw/zinc/70/87/09/554708709.db2.gz MLCTWEGZBQPZTD-UHFFFAOYSA-N 0 2 542.480 5.711 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(Br)cc2)cc1 ZINC000101291367 554708710 /nfs/dbraw/zinc/70/87/10/554708710.db2.gz MLCTWEGZBQPZTD-UHFFFAOYSA-N 0 2 542.480 5.711 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293366 554709887 /nfs/dbraw/zinc/70/98/87/554709887.db2.gz LRWJQLXTKOEIOI-SHQCIBLASA-N 0 2 542.661 5.499 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000101293403 554710107 /nfs/dbraw/zinc/71/01/07/554710107.db2.gz AXYCOIVCORFPAX-DNQXCXABSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101294167 554710614 /nfs/dbraw/zinc/71/06/14/554710614.db2.gz YLHYPNWUGFATRM-RPWUZVMVSA-N 0 2 553.471 6.180 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101294253 554710823 /nfs/dbraw/zinc/71/08/23/554710823.db2.gz PHDUETBORYNFOJ-IZZNHLLZSA-N 0 2 563.079 5.925 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000101294713 554711506 /nfs/dbraw/zinc/71/15/06/554711506.db2.gz LTPDFAAPIOOMGI-UIOOFZCWSA-N 0 2 544.702 5.903 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3OC)S2)cc1 ZINC000101295338 554711926 /nfs/dbraw/zinc/71/19/26/554711926.db2.gz BOFCHTQOBUMHAD-AZGAKELHSA-N 0 2 547.080 6.089 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(Cl)c3)S2)cc1 ZINC000101295318 554711985 /nfs/dbraw/zinc/71/19/85/554711985.db2.gz GTGJCSJAAWYZBU-RSXGOPAZSA-N 0 2 547.080 6.089 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(Cl)c3)S2)cc1 ZINC000101295327 554712079 /nfs/dbraw/zinc/71/20/79/554712079.db2.gz GTGJCSJAAWYZBU-AOYPEHQESA-N 0 2 547.080 6.089 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4c3cccc4C(F)(F)F)Nc3ccccc3Cl)C2=O)cc1 ZINC000101378188 554747338 /nfs/dbraw/zinc/74/73/38/554747338.db2.gz YRSWPQAZZJGBOO-LCUIJRPUSA-N 0 2 612.008 5.896 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380756 554748001 /nfs/dbraw/zinc/74/80/01/554748001.db2.gz GUYHLIOSZVJXGU-ZQHSETAFSA-N 0 2 599.529 6.408 50 0 KKAALN COc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)NC(=O)N(c4ccccc4C(F)(F)F)C3=O)c2c1 ZINC000101380742 554748016 /nfs/dbraw/zinc/74/80/16/554748016.db2.gz WERFWZJEQGNEOI-OCEACIFDSA-N 0 2 562.548 5.330 50 0 KKAALN COc1ccc2[nH]c(C)c(CCNC(c3ccc(C)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380759 554748097 /nfs/dbraw/zinc/74/80/97/554748097.db2.gz NMHFTDOEPZKHCK-CYYJNZCTSA-N 0 2 587.474 5.382 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OCc4ccccc4)cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405167 554761552 /nfs/dbraw/zinc/76/15/52/554761552.db2.gz RXAPAGQUYVIPMB-UHFFFAOYSA-N 0 2 571.102 7.296 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccccc2Cl)CC(c2ccc(C)cc2)=N3)cc1 ZINC000101513440 554793337 /nfs/dbraw/zinc/79/33/37/554793337.db2.gz XOHOFXJTCQRWGI-XMMPIXPASA-N 0 2 535.029 5.055 50 0 KKAALN COc1ccccc1[C@@H]1CC(c2ccc(Br)cc2)=Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nn21 ZINC000101521882 554794028 /nfs/dbraw/zinc/79/40/28/554794028.db2.gz QJWAIHYLDUSCRS-QFIPXVFZSA-N 0 2 552.454 5.214 50 0 KKAALN COc1ccc(CN2C(=O)c3c(-n4cccc4)c4cc(F)ccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000101579392 554799827 /nfs/dbraw/zinc/79/98/27/554799827.db2.gz PBVISYRAOWIOTE-JGCGQSQUSA-N 0 2 542.655 5.833 50 0 KKAALN Cc1cccc(CSc2nnc(NC(=O)CSc3nnc(NC(=O)CCc4ccccc4)s3)s2)c1 ZINC000101579265 554799871 /nfs/dbraw/zinc/79/98/71/554799871.db2.gz MYZOOAAPVACQCJ-UHFFFAOYSA-N 0 2 542.737 5.292 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2cccc(C)c2)nn1-c1ccc(F)cc1 ZINC000101582944 554800865 /nfs/dbraw/zinc/80/08/65/554800865.db2.gz NEJWUEILFCYQLW-UHFFFAOYSA-N 0 2 539.994 7.485 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1C ZINC000101616384 554806066 /nfs/dbraw/zinc/80/60/66/554806066.db2.gz MHHNDWGSDWVTOU-UHFFFAOYSA-N 0 2 600.675 6.802 50 0 KKAALN COc1ccccc1[C@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccc5ccccc5c4O)nc3c21 ZINC000101670893 554824137 /nfs/dbraw/zinc/82/41/37/554824137.db2.gz UTWWMECQTZZFQC-MHZLTWQESA-N 0 2 552.594 6.439 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101969212 554854556 /nfs/dbraw/zinc/85/45/56/554854556.db2.gz UAIWNNGNGKIUEH-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969314 554854785 /nfs/dbraw/zinc/85/47/85/554854785.db2.gz JBEUIJZXIBZWPM-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969272 554854807 /nfs/dbraw/zinc/85/48/07/554854807.db2.gz KSXFNVUGUHMKDZ-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969454 554855014 /nfs/dbraw/zinc/85/50/14/554855014.db2.gz IMMPRSQPOFUWDA-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969800 554855930 /nfs/dbraw/zinc/85/59/30/554855930.db2.gz UEBNWDMAIORZJJ-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969930 554856259 /nfs/dbraw/zinc/85/62/59/554856259.db2.gz MKMMWOGSAGNWCA-KAYWLYCHSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101970027 554856443 /nfs/dbraw/zinc/85/64/43/554856443.db2.gz DQNIRWDQVVDXFW-RSXGOPAZSA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000101970213 554856886 /nfs/dbraw/zinc/85/68/86/554856886.db2.gz NXUWYGXUNGMXRS-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000101970207 554856893 /nfs/dbraw/zinc/85/68/93/554856893.db2.gz NXUWYGXUNGMXRS-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970381 554856908 /nfs/dbraw/zinc/85/69/08/554856908.db2.gz FBVZQYQROFJTOC-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1cccc(F)c1 ZINC000101970464 554857187 /nfs/dbraw/zinc/85/71/87/554857187.db2.gz JBBNWDOUANRZKM-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1cccc(F)c1 ZINC000101970466 554857291 /nfs/dbraw/zinc/85/72/91/554857291.db2.gz JBBNWDOUANRZKM-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970539 554857552 /nfs/dbraw/zinc/85/75/52/554857552.db2.gz PHKSWHKLTNTDDX-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970672 554857617 /nfs/dbraw/zinc/85/76/17/554857617.db2.gz VVIRWRCIEQOSDZ-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101970818 554858037 /nfs/dbraw/zinc/85/80/37/554858037.db2.gz WEHUZGZTLFZWDJ-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000101970867 554858202 /nfs/dbraw/zinc/85/82/02/554858202.db2.gz ZSOBBXBAIMVJPK-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970919 554858314 /nfs/dbraw/zinc/85/83/14/554858314.db2.gz JIGNNDKZQCLNME-RSXGOPAZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970944 554858343 /nfs/dbraw/zinc/85/83/43/554858343.db2.gz FNTNPYNXFVNEJR-AHKZPQOWSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970863 554858431 /nfs/dbraw/zinc/85/84/31/554858431.db2.gz VGUMZMJKPKWGDG-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101971110 554858478 /nfs/dbraw/zinc/85/84/78/554858478.db2.gz ZISBBZZCOXOFLP-AHKZPQOWSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3cccc(F)c3)C2)c1 ZINC000101971032 554858687 /nfs/dbraw/zinc/85/86/87/554858687.db2.gz IMNJQXNXSFMACN-AHWVRZQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)c1 ZINC000101970979 554858701 /nfs/dbraw/zinc/85/87/01/554858701.db2.gz RYSGOGRPSHTAMJ-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101971279 554858949 /nfs/dbraw/zinc/85/89/49/554858949.db2.gz NYDXUDWSHSCWBW-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101971192 554859007 /nfs/dbraw/zinc/85/90/07/554859007.db2.gz ZDBUKUZWTGWBBW-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101971292 554859309 /nfs/dbraw/zinc/85/93/09/554859309.db2.gz UHIDQCPXWCPHQP-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc(OC)c1 ZINC000101971386 554859325 /nfs/dbraw/zinc/85/93/25/554859325.db2.gz JHZLBCRCRULECL-IZZNHLLZSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971694 554859495 /nfs/dbraw/zinc/85/94/95/554859495.db2.gz SMOQTZODTDEYRZ-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972478 554860659 /nfs/dbraw/zinc/86/06/59/554860659.db2.gz GWNNUHUHDXVZIW-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101972723 554860938 /nfs/dbraw/zinc/86/09/38/554860938.db2.gz VUPNUZRKOARYND-SVBPBHIXSA-N 0 2 542.661 5.580 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972836 554861192 /nfs/dbraw/zinc/86/11/92/554861192.db2.gz JNJGVFDPNGCQAD-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972820 554861428 /nfs/dbraw/zinc/86/14/28/554861428.db2.gz JNJGVFDPNGCQAD-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(OC)c3)=NC2=O)c1 ZINC000101973186 554861992 /nfs/dbraw/zinc/86/19/92/554861992.db2.gz AYFQFXIAUFCWPR-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc5c(c4)OCO5)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101973473 554862351 /nfs/dbraw/zinc/86/23/51/554862351.db2.gz BDVDSHYZXIFYFN-RCZVLFRGSA-N 0 2 530.581 5.041 50 0 KKAALN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102092881 554878459 /nfs/dbraw/zinc/87/84/59/554878459.db2.gz KDGUWCBESITPSQ-OAHLLOKOSA-N 0 2 610.122 5.685 50 0 KKAALN COc1cccc(CC(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102144325 554889047 /nfs/dbraw/zinc/88/90/47/554889047.db2.gz RLKZOJXGRLQSRY-HHHXNRCGSA-N 0 2 547.017 6.012 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102429321 554926562 /nfs/dbraw/zinc/92/65/62/554926562.db2.gz LMFNDRYENQPXBT-UHFFFAOYSA-N 0 2 600.697 5.908 50 0 KKAALN CCCCCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)cc(Cl)c1OC ZINC000102641724 554990745 /nfs/dbraw/zinc/99/07/45/554990745.db2.gz AFFBCIDICBZFGZ-SANMLTNESA-N 0 2 515.481 8.375 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000102739069 555027606 /nfs/dbraw/zinc/02/76/06/555027606.db2.gz XCHPYQVONCRMQI-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000102739063 555027762 /nfs/dbraw/zinc/02/77/62/555027762.db2.gz XCHPYQVONCRMQI-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810364 555074529 /nfs/dbraw/zinc/07/45/29/555074529.db2.gz BNVWSFZPBRAMKV-DNQXCXABSA-N 0 2 555.462 6.619 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)cc(Cl)c1OC ZINC000102836021 555080240 /nfs/dbraw/zinc/08/02/40/555080240.db2.gz OLSUWMKZWPFNFV-SANMLTNESA-N 0 2 599.902 6.831 50 0 KKAALN COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000102860424 555090590 /nfs/dbraw/zinc/09/05/90/555090590.db2.gz FFPOFFWKSHSDKU-SXWKCWPCSA-N 0 2 540.947 5.093 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Cl)cc1)C[C@@H](C)CC2 ZINC000102929668 555155619 /nfs/dbraw/zinc/15/56/19/555155619.db2.gz XXDZXYWJLIMCBL-HNNXBMFYSA-N 0 2 557.097 6.191 50 0 KKAALN Cc1nn(-c2ccccc2)c(Cl)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O ZINC000102934620 555161775 /nfs/dbraw/zinc/16/17/75/555161775.db2.gz HLAIVEONVKBYEO-UHFFFAOYSA-N 0 2 619.940 7.721 50 0 KKAALN CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccncc4)cs3)cc2[C@@H]1c1cccc(F)c1 ZINC000102977475 555186883 /nfs/dbraw/zinc/18/68/83/555186883.db2.gz RACLJHLONSJQCL-NDEPHWFRSA-N 0 2 544.652 5.316 50 0 KKAALN COC(=O)c1ccc(C)c(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)c1 ZINC000102993478 555193687 /nfs/dbraw/zinc/19/36/87/555193687.db2.gz YLYZBXXHGJEUDG-UHFFFAOYSA-N 0 2 587.865 5.812 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCN2c3ccccc3Sc3ccccc32)ccc1Cl ZINC000102999666 555199543 /nfs/dbraw/zinc/19/95/43/555199543.db2.gz FFPZYXOCJUITRH-UHFFFAOYSA-N 0 2 566.104 6.781 50 0 KKAALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000103077607 555256326 /nfs/dbraw/zinc/25/63/26/555256326.db2.gz BNCJWRXJZLBUPK-CYBMUJFWSA-N 0 2 582.512 6.163 50 0 KKAALN CCn1c2ccccc2c2cc(NC(=O)[C@H](C)OC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)ccc21 ZINC000103105640 555282727 /nfs/dbraw/zinc/28/27/27/555282727.db2.gz RXSRTGDFUZYCTR-SFHVURJKSA-N 0 2 610.519 7.106 50 0 KKAALN COc1ccc(C(=O)N/C(=C\c2ccc(Br)cc2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000135707278 571448715 /nfs/dbraw/zinc/44/87/15/571448715.db2.gz MBHHRCQEGUUHHW-KQWNVCNZSA-N 0 2 613.515 5.125 50 0 KKAALN COc1ccc(C(NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000150349400 571461390 /nfs/dbraw/zinc/46/13/90/571461390.db2.gz GBEWAUIBSPDOIX-QNEJGDQOSA-N 0 2 665.544 6.344 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(OCc5ccccc5)cc43)c3ccc(Cl)cc3)C2=O)cc1 ZINC000150349411 571461488 /nfs/dbraw/zinc/46/14/88/571461488.db2.gz BXNJHEMLWINCGI-ULIFNZDWSA-N 0 2 635.120 6.544 50 0 KKAALN Nc1ccc2c(c1)C1(OC2=O)c2cc(I)c(O)c(I)c2Oc2c(I)c(O)c(I)cc21 ZINC000150353206 571462632 /nfs/dbraw/zinc/46/26/32/571462632.db2.gz XSCPSRAAPMXOLS-UHFFFAOYSA-N 0 2 850.910 5.666 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(NS(=O)(=O)c2cccc3c2N=S=N3)ccc1Cl ZINC000150391169 571473434 /nfs/dbraw/zinc/47/34/34/571473434.db2.gz HPAZLKRTUJDFNN-UHFFFAOYSA-N 0 2 655.972 9.372 50 0 KKAALN CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2scc(-c3ccccc3)c2C(=O)OCC)c1 ZINC000150422441 571488544 /nfs/dbraw/zinc/48/85/44/571488544.db2.gz OCRISWQOQVYEOG-UHFFFAOYSA-N 0 2 814.363 9.456 50 0 KKAALN COc1cc(C(c2c(-c3ccccc3)[nH]n(-c3ccc(C)cc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccc(C)cc3)c2=O)ccc1O ZINC000150427479 571491641 /nfs/dbraw/zinc/49/16/41/571491641.db2.gz ASFVYDDFDLEOQG-UMSFTDKQSA-N 0 2 634.736 7.902 50 0 KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1Cl ZINC000150436643 571496460 /nfs/dbraw/zinc/49/64/60/571496460.db2.gz FCKFGPVYXXOYCC-UHFFFAOYSA-N 0 2 635.120 7.538 50 0 KKAALN O=C(c1ccc(Cl)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000150440833 571498167 /nfs/dbraw/zinc/49/81/67/571498167.db2.gz VZVVJJSRQOSYKU-HHHXNRCGSA-N 0 2 661.781 8.777 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[NH+]1CCCCC1 ZINC000150441991 571498843 /nfs/dbraw/zinc/49/88/43/571498843.db2.gz KNKIGBXISNRJQT-AREMUKBSSA-N 0 2 724.692 7.035 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150447467 571501308 /nfs/dbraw/zinc/50/13/08/571501308.db2.gz WLEBREWOBQQEJZ-ZQWAWDFXSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[NH+]1CCCC1 ZINC000150451730 571502936 /nfs/dbraw/zinc/50/29/36/571502936.db2.gz ITDHSGORESQCPY-HHHXNRCGSA-N 0 2 669.829 5.168 50 0 KKAALN COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3cc(F)ccc3C)c2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000150453274 571503412 /nfs/dbraw/zinc/50/34/12/571503412.db2.gz IPTVWORVOWYKQG-UHFFFAOYSA-N 0 2 638.526 6.303 50 0 KKAALN COc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000150453252 571503443 /nfs/dbraw/zinc/50/34/43/571503443.db2.gz ZPCMEPGJMIUHNI-UHFFFAOYSA-N 0 2 640.954 6.509 50 0 KKAALN CCCCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000150662320 571527700 /nfs/dbraw/zinc/52/77/00/571527700.db2.gz IIWCFRQTGQZEEW-UHFFFAOYSA-N 0 2 692.036 8.285 50 0 KKAALN O=c1c(C(c2cccc(Br)c2)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c(O)c2ccccc2n1-c1ccccc1 ZINC000150664656 571528614 /nfs/dbraw/zinc/52/86/14/571528614.db2.gz PRYRIAJEJZIQGE-UHFFFAOYSA-N 0 2 641.521 7.649 50 0 KKAALN COc1ccc(-c2cc(O)c3c(=O)cc(OC)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4O)c-3o2)cc1 ZINC000238773237 572188140 /nfs/dbraw/zinc/18/81/40/572188140.db2.gz BZHLYSWNQTVRDR-MHZLTWQESA-N 0 2 582.561 5.976 50 0 KKAALN COc1ccccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(Br)cc3)N3c4cc(Cl)ccc4C=C[C@@H]23)C1O ZINC000245326840 572232813 /nfs/dbraw/zinc/23/28/13/572232813.db2.gz MATJMIKCYLFSEE-VDVKDMFPSA-N 0 2 563.835 5.384 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245329229 572235579 /nfs/dbraw/zinc/23/55/79/572235579.db2.gz YJUDNCXMAMUTNM-CTMYTVLESA-N 0 2 589.489 6.695 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000248053081 572252984 /nfs/dbraw/zinc/25/29/84/572252984.db2.gz SZSNTVMYLNIJEH-LNWKWYTESA-N 0 2 515.411 5.611 50 0 KKAALN COc1cccc2c1NC(C)(C)c1ssc(=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c1-2 ZINC000252676056 572279722 /nfs/dbraw/zinc/27/97/22/572279722.db2.gz VVZRSZPWASVULT-UHFFFAOYSA-N 0 2 516.695 5.636 50 0 KKAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCCO2 ZINC000253397895 572284326 /nfs/dbraw/zinc/28/43/26/572284326.db2.gz BQXCRGMFSCPDOG-MRXNPFEDSA-N 0 2 506.894 5.040 50 0 KKAALN COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 ZINC000253408546 572287022 /nfs/dbraw/zinc/28/70/22/572287022.db2.gz KVLGIWVMRWRSNE-XMMPIXPASA-N 0 2 599.035 6.899 50 0 KKAALN O=C(C[C@@H](c1cc2ccccc2nc1N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412974 572288240 /nfs/dbraw/zinc/28/82/40/572288240.db2.gz SPYNDRKUZKJOIL-SANMLTNESA-N 0 2 603.719 6.944 50 0 KKAALN COc1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000253414105 572288651 /nfs/dbraw/zinc/28/86/51/572288651.db2.gz WMJRKISVVNRLOO-VWLOTQADSA-N 0 2 536.580 5.629 50 0 KKAALN CC(C)(C)C(=O)[C@@H]1C(=C(O)c2ccc(Cl)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000248270229 1069850774 /nfs/dbraw/zinc/85/07/74/1069850774.db2.gz PVORPPZFOCAFCM-JWLWIDMJSA-N 0 2 511.021 6.054 50 0 KKAALN CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000575443930 1071144462 /nfs/dbraw/zinc/14/44/62/1071144462.db2.gz YEMJOZPRQICIHL-DIBXZPPDSA-N 0 2 543.023 5.398 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3c(NS(=O)(=O)c4ccc(C)cc4)ccc4ccccc43)o2)cc1 ZINC000825181534 1071286661 /nfs/dbraw/zinc/28/66/61/1071286661.db2.gz AVMDQVWREQUXAS-UHFFFAOYSA-N 0 2 610.717 6.775 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(N=NCc2c3ccccc3c(Cl)c3ccccc32)c([N+](=O)[O-])c1 ZINC000254813327 1072880371 /nfs/dbraw/zinc/88/03/71/1072880371.db2.gz GUTUDXTVEKYVCG-UHFFFAOYSA-N 0 2 561.019 6.810 50 0 KKAALN Cc1cccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c3ccccc3n2)c1 ZINC000000669542 551518583 /nfs/dbraw/zinc/51/85/83/551518583.db2.gz LRSCIGKVEFBWAD-UHFFFAOYSA-N 0 2 523.618 5.670 50 0 KKAALN CC(C)(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000944943 551588455 /nfs/dbraw/zinc/58/84/55/551588455.db2.gz ANKSNHUWHVWYCJ-UHFFFAOYSA-N 0 2 524.462 5.021 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000001270399 551634649 /nfs/dbraw/zinc/63/46/49/551634649.db2.gz RGCNFJYWNDHKIS-HSZRJFAPSA-N 0 2 555.447 5.400 50 0 KKAALN Cc1c2ccc(OCC(=O)OCC(=O)c3ccc(Cl)cc3)cc2oc(=O)c1Cc1c(Cl)cccc1Cl ZINC000001550782 551684027 /nfs/dbraw/zinc/68/40/27/551684027.db2.gz RPAVSHXRRPIVFG-UHFFFAOYSA-N 0 2 545.802 6.457 50 0 KKAALN CCCCCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000001751692 551693406 /nfs/dbraw/zinc/69/34/06/551693406.db2.gz MPWOHXWQCOPRGY-UHFFFAOYSA-N 0 2 556.688 6.283 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000001847805 551714921 /nfs/dbraw/zinc/71/49/21/551714921.db2.gz QXTQGKOSOVGJMW-UHFFFAOYSA-N 0 2 598.750 6.870 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2CCc2ccccc2)cc1 ZINC000001864914 551717784 /nfs/dbraw/zinc/71/77/84/551717784.db2.gz WDIXMRZCERLBRG-UHFFFAOYSA-N 0 2 596.734 6.078 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc3n2Cc2ccccc2)cc1 ZINC000001873877 551720776 /nfs/dbraw/zinc/72/07/76/551720776.db2.gz FBGOCMFFZNTSLQ-UHFFFAOYSA-N 0 2 568.680 5.575 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2CCC(C)C)cc1 ZINC000001881287 551724252 /nfs/dbraw/zinc/72/42/52/551724252.db2.gz JHUPVVRSTDDORX-UHFFFAOYSA-N 0 2 562.717 5.881 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Br)c3ccccc23)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000001951057 551735124 /nfs/dbraw/zinc/73/51/24/551735124.db2.gz QNMFKVAGJFBJCK-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)c(OC)c1 ZINC000002082004 551752001 /nfs/dbraw/zinc/75/20/01/551752001.db2.gz WMCAUUZZUFVROD-UHFFFAOYSA-N 0 2 546.630 5.429 50 0 KKAALN COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(F)cc1)CCCC2 ZINC000002199485 551792455 /nfs/dbraw/zinc/79/24/55/551792455.db2.gz UBIZYIRPHHAERC-UHFFFAOYSA-N 0 2 512.588 5.040 50 0 KKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cc(Br)ccc3O)C2)c(=O)o1 ZINC000002217958 551795333 /nfs/dbraw/zinc/79/53/33/551795333.db2.gz DNDLCAWBHCZRID-LJQANCHMSA-N 0 2 526.330 6.499 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCC(C)C)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000002266062 552085460 /nfs/dbraw/zinc/08/54/60/552085460.db2.gz ROTGRGFQNFNHIL-UHFFFAOYSA-N 0 2 548.690 5.573 50 0 KKAALN CC(C)(C)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc(C(C)(C)C)c1O ZINC000002404187 552112012 /nfs/dbraw/zinc/11/20/12/552112012.db2.gz KWBXFEGXMRICCG-UHFFFAOYSA-N 0 2 504.656 6.475 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)c(C)c4)nc4ccccc43)cc2)ncn1 ZINC000002738096 552170676 /nfs/dbraw/zinc/17/06/76/552170676.db2.gz FDABMJZUSCXXFH-UHFFFAOYSA-N 0 2 539.617 5.370 50 0 KKAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)nc4ccccc43)cc2)s1 ZINC000002751250 552175697 /nfs/dbraw/zinc/17/56/97/552175697.db2.gz PGRBTCWLTDUYHF-UHFFFAOYSA-N 0 2 515.620 5.369 50 0 KKAALN O=S(=O)(Nc1cccc2ccccc21)c1cccc2c1cccc2S(=O)(=O)Nc1cccc2ccccc21 ZINC000003090138 552286736 /nfs/dbraw/zinc/28/67/36/552286736.db2.gz INPJBXSTEZNYEG-UHFFFAOYSA-N 0 2 538.650 6.748 50 0 KKAALN COc1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1 ZINC000003112461 552289591 /nfs/dbraw/zinc/28/95/91/552289591.db2.gz FOCBOCKTMOPQGF-UHFFFAOYSA-N 0 2 504.349 5.328 50 0 KKAALN Cc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)c1 ZINC000003133083 552292737 /nfs/dbraw/zinc/29/27/37/552292737.db2.gz JGPIMAFJPOPQQB-UHFFFAOYSA-N 0 2 508.858 6.771 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3)c(Cl)cc2Cl)cc1Cl ZINC000003226181 552312892 /nfs/dbraw/zinc/31/28/92/552312892.db2.gz SFCWZQNYKKQMAF-UHFFFAOYSA-N 0 2 551.782 5.995 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3nc4ccccc4s3)c(Cl)cc2Cl)cc1Cl ZINC000003229519 552314826 /nfs/dbraw/zinc/31/48/26/552314826.db2.gz RZLGCFOJYARIGK-UHFFFAOYSA-N 0 2 572.879 6.327 50 0 KKAALN CCOc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3c(F)c(F)c(F)c(F)c3F)c(Cl)cc2Cl)cc1 ZINC000003233385 552316034 /nfs/dbraw/zinc/31/60/34/552316034.db2.gz FBUNAUNLVDTGCX-UHFFFAOYSA-N 0 2 555.308 6.141 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 ZINC000003268649 552330796 /nfs/dbraw/zinc/33/07/96/552330796.db2.gz KYBPPQZXQZKXBI-UHFFFAOYSA-N 0 2 502.983 6.620 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCCC3)c(Cl)cc2Cl)cc1Cl ZINC000003336612 552361337 /nfs/dbraw/zinc/36/13/37/552361337.db2.gz IKJJFXCTQNYDGQ-UHFFFAOYSA-N 0 2 507.823 5.091 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1SCc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000003339221 552362273 /nfs/dbraw/zinc/36/22/73/552362273.db2.gz VMMITFCFQVMLPO-UHFFFAOYSA-N 0 2 500.001 5.148 50 0 KKAALN O=C(NCc1ccccc1Cl)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003630307 552397302 /nfs/dbraw/zinc/39/73/02/552397302.db2.gz ARSGQNBVAKGJCN-UHFFFAOYSA-N 0 2 514.832 5.079 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2OCCOCCOCCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991725 552424770 /nfs/dbraw/zinc/42/47/70/552424770.db2.gz HHHGSJBJTPSCIP-UHFFFAOYSA-N 0 2 640.780 5.396 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2Br)cc1 ZINC000006142864 552544136 /nfs/dbraw/zinc/54/41/36/552544136.db2.gz DEAORGVWNBSBLA-UHFFFAOYSA-N 0 2 548.260 6.008 50 0 KKAALN Cc1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3)c3cccc4c3c2SC4=O)c1 ZINC000006142951 552544505 /nfs/dbraw/zinc/54/45/05/552544505.db2.gz RXOKTDHKFJSQGM-UHFFFAOYSA-N 0 2 524.645 5.304 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CC[C@H](C)C2 ZINC000006144342 552546048 /nfs/dbraw/zinc/54/60/48/552546048.db2.gz VZOBAZIYOBMZGM-HOTGVXAUSA-N 0 2 576.718 5.096 50 0 KKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000006461772 552590497 /nfs/dbraw/zinc/59/04/97/552590497.db2.gz XVVLDQBZPZZEGV-XMGLRAKGSA-N 0 2 610.306 6.079 50 0 KKAALN COc1cccc2c1NC(C)(C)c1ss/c(=N\c3ccc(S(=O)(=O)Nc4nccs4)cc3)c1-2 ZINC000008432146 553025150 /nfs/dbraw/zinc/02/51/50/553025150.db2.gz VVZRSZPWASVULT-GFMRDNFCSA-N 0 2 516.695 5.636 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)ccc1O ZINC000008442327 553043310 /nfs/dbraw/zinc/04/33/10/553043310.db2.gz JJEXBIHDXUVUGL-UHFFFAOYSA-N 0 2 531.410 5.734 50 0 KKAALN COC(=O)c1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000008595511 553088943 /nfs/dbraw/zinc/08/89/43/553088943.db2.gz YJUSXTIHESTBMD-HSZRJFAPSA-N 0 2 522.786 6.029 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)cc1 ZINC000008694794 553120669 /nfs/dbraw/zinc/12/06/69/553120669.db2.gz JNQCGFSLEVQTPC-UHFFFAOYSA-N 0 2 585.114 7.139 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2Cl)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008771895 553141265 /nfs/dbraw/zinc/14/12/65/553141265.db2.gz CVLHDHRPCBRYFP-DEOSSOPVSA-N 0 2 508.803 6.641 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009432164 553261444 /nfs/dbraw/zinc/26/14/44/553261444.db2.gz VELHCAJHHHCWLD-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432191 553261629 /nfs/dbraw/zinc/26/16/29/553261629.db2.gz QFHWJXCLJSDMIK-SVBPBHIXSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432206 553261705 /nfs/dbraw/zinc/26/17/05/553261705.db2.gz RJGJOHBJMDGYOD-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000009432221 553261918 /nfs/dbraw/zinc/26/19/18/553261918.db2.gz CKUJVHJRCRENBT-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000009432232 553261990 /nfs/dbraw/zinc/26/19/90/553261990.db2.gz NIGNENWNVWHACY-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432279 553262301 /nfs/dbraw/zinc/26/23/01/553262301.db2.gz CGDXLLWJNXKQLS-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1F ZINC000009432307 553262415 /nfs/dbraw/zinc/26/24/15/553262415.db2.gz GAUNNRZYPQPBMW-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000009432289 553262436 /nfs/dbraw/zinc/26/24/36/553262436.db2.gz QEPKZKSSNHUSPH-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432304 553262459 /nfs/dbraw/zinc/26/24/59/553262459.db2.gz GQKRCCDFGBUSHB-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1F ZINC000009432305 553262485 /nfs/dbraw/zinc/26/24/85/553262485.db2.gz GAUNNRZYPQPBMW-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COC(=O)c1ccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1 ZINC000009679186 553295959 /nfs/dbraw/zinc/29/59/59/553295959.db2.gz VQWXKMXFCKBNMN-DEOSSOPVSA-N 0 2 502.368 5.684 50 0 KKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009679188 553296008 /nfs/dbraw/zinc/29/60/08/553296008.db2.gz ZDOQVLWWDOLIAO-VWLOTQADSA-N 0 2 504.384 5.915 50 0 KKAALN CCOc1cc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O ZINC000009679190 553296061 /nfs/dbraw/zinc/29/60/61/553296061.db2.gz MWFIXOPQCOCNBK-VWLOTQADSA-N 0 2 504.384 6.002 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009679405 553296303 /nfs/dbraw/zinc/29/63/03/553296303.db2.gz XVMHAYGXBFESSC-SANMLTNESA-N 0 2 501.970 6.055 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(C(=O)OC)cc2)cc1 ZINC000009679432 553296350 /nfs/dbraw/zinc/29/63/50/553296350.db2.gz JJIDUAUQXOGPJF-HHHXNRCGSA-N 0 2 525.561 5.189 50 0 KKAALN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(S(=O)(=O)Nc2cc(Cl)ccc2C)c2cccc3c2c1NC3=O ZINC000011852751 553345701 /nfs/dbraw/zinc/34/57/01/553345701.db2.gz UUSYZGSDAVIDDL-UHFFFAOYSA-N 0 2 576.483 5.931 50 0 KKAALN CC(=O)c1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252893 553355917 /nfs/dbraw/zinc/35/59/17/553355917.db2.gz IJOORXNNYBWTNF-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252893 553355918 /nfs/dbraw/zinc/35/59/18/553355918.db2.gz IJOORXNNYBWTNF-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN CCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000012463508 553367286 /nfs/dbraw/zinc/36/72/86/553367286.db2.gz RJRKUZASKJDNHQ-UHFFFAOYSA-N 0 2 522.649 6.835 50 0 KKAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1 ZINC000070471842 553594441 /nfs/dbraw/zinc/59/44/41/553594441.db2.gz HJSSPYJVWLTYHG-UHFFFAOYSA-N 0 2 599.669 5.761 50 0 in-vitro KKAALN COc1ccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000070681013 553604898 /nfs/dbraw/zinc/60/48/98/553604898.db2.gz PPUSSIGHBALZGZ-RCFASBGUSA-N 0 2 570.645 5.950 50 0 biogenic KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000072119087 553640553 /nfs/dbraw/zinc/64/05/53/553640553.db2.gz YRBPUSAZSOXBMT-UHFFFAOYSA-N 0 2 676.075 8.106 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490524 553660330 /nfs/dbraw/zinc/66/03/30/553660330.db2.gz JZXNGQCCHVHDFK-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490578 553660754 /nfs/dbraw/zinc/66/07/54/553660754.db2.gz AMQARNOOQLZPGV-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490584 553660800 /nfs/dbraw/zinc/66/08/00/553660800.db2.gz OSPOSOQUQVFKEM-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490765 553661944 /nfs/dbraw/zinc/66/19/44/553661944.db2.gz JPTWZPRSYHWESN-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020490836 553662422 /nfs/dbraw/zinc/66/24/22/553662422.db2.gz DXXYOBFZJITUIW-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490825 553662508 /nfs/dbraw/zinc/66/25/08/553662508.db2.gz YBIRRHGVVMGIIA-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490789 553662533 /nfs/dbraw/zinc/66/25/33/553662533.db2.gz ADUMCNZFXDWZJV-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490899 553662798 /nfs/dbraw/zinc/66/27/98/553662798.db2.gz JMMMNCCXCNTVFD-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490968 553663178 /nfs/dbraw/zinc/66/31/78/553663178.db2.gz URGKPIKEVZIJCN-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020490960 553663356 /nfs/dbraw/zinc/66/33/56/553663356.db2.gz QIWOJPPUVCUHNC-ILBGXUMGSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490978 553663552 /nfs/dbraw/zinc/66/35/52/553663552.db2.gz BDWDECTYOXTUTC-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020490986 553663639 /nfs/dbraw/zinc/66/36/39/553663639.db2.gz GCDUNJJSKSNRPQ-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020491041 553664088 /nfs/dbraw/zinc/66/40/88/553664088.db2.gz JHRMQBKGLBLMCH-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020491187 553664399 /nfs/dbraw/zinc/66/43/99/553664399.db2.gz FXLPAJXCOHUXBN-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491204 553664439 /nfs/dbraw/zinc/66/44/39/553664439.db2.gz DPEICHWLFIRBHE-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491260 553664694 /nfs/dbraw/zinc/66/46/94/553664694.db2.gz PSRFLZCKOQKCOR-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491234 553664813 /nfs/dbraw/zinc/66/48/13/553664813.db2.gz INLNTDZCGZSFMV-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491258 553664915 /nfs/dbraw/zinc/66/49/15/553664915.db2.gz PSRFLZCKOQKCOR-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491398 553665138 /nfs/dbraw/zinc/66/51/38/553665138.db2.gz CXVIXKPUQSBGAD-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491400 553665231 /nfs/dbraw/zinc/66/52/31/553665231.db2.gz CXVIXKPUQSBGAD-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491410 553665253 /nfs/dbraw/zinc/66/52/53/553665253.db2.gz PMYYDFJUWLWKIW-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3C)S2)cc1 ZINC000020850100 553699643 /nfs/dbraw/zinc/69/96/43/553699643.db2.gz FTHDGKJFTNYXTI-KAYWLYCHSA-N 0 2 510.663 6.044 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020855087 553700164 /nfs/dbraw/zinc/70/01/64/553700164.db2.gz ZJWLNMUMHBGGSE-MUUNZHRXSA-N 0 2 509.606 6.309 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020903545 553701327 /nfs/dbraw/zinc/70/13/27/553701327.db2.gz DMPDWJBYQOLIJC-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903580 553701453 /nfs/dbraw/zinc/70/14/53/553701453.db2.gz JQJLCIYTJJYTDV-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020903573 553701495 /nfs/dbraw/zinc/70/14/95/553701495.db2.gz JBSIVDFEKBINSF-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903563 553701560 /nfs/dbraw/zinc/70/15/60/553701560.db2.gz FWBOECHMLJFCPK-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903666 553701908 /nfs/dbraw/zinc/70/19/08/553701908.db2.gz ODFYAKRZXCGTSE-GOTSBHOMSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020903633 553701948 /nfs/dbraw/zinc/70/19/48/553701948.db2.gz YPYGLDUMZZFPMD-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000020903700 553702304 /nfs/dbraw/zinc/70/23/04/553702304.db2.gz KSTJXKIXKSLFIP-FTJBHMTQSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020903726 553702333 /nfs/dbraw/zinc/70/23/33/553702333.db2.gz IWNYRWXEYKZBHA-LOSJGSFVSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903772 553702528 /nfs/dbraw/zinc/70/25/28/553702528.db2.gz PGTIRROQRYQBAT-SVBPBHIXSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O ZINC000020903970 553703017 /nfs/dbraw/zinc/70/30/17/553703017.db2.gz MXBYVFRZOLVLRC-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020904004 553703234 /nfs/dbraw/zinc/70/32/34/553703234.db2.gz SIEFSQLMHKXBQS-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904032 553703288 /nfs/dbraw/zinc/70/32/88/553703288.db2.gz FJCHWJCMNXVEMS-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904020 553703374 /nfs/dbraw/zinc/70/33/74/553703374.db2.gz JNSYLBRMPKFHDG-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000020904056 553703556 /nfs/dbraw/zinc/70/35/56/553703556.db2.gz UCMAUUMULGYTCJ-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904085 553703600 /nfs/dbraw/zinc/70/36/00/553703600.db2.gz NIDZTYRXNHLWLQ-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2ccc(F)cc2F)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 ZINC000096021981 553718718 /nfs/dbraw/zinc/71/87/18/553718718.db2.gz SPZOGCDWEHJPRF-UHFFFAOYSA-N 0 2 520.551 5.190 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3c(Cl)cc(Br)cc3Cl)N=C2c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1F ZINC000097955939 553835241 /nfs/dbraw/zinc/83/52/41/553835241.db2.gz KTDKMVXVQYXOQS-NHDPSOOVSA-N 0 2 636.692 7.200 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3c(Cl)cc(Br)cc3Cl)[nH]c2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1F ZINC000097955939 553835243 /nfs/dbraw/zinc/83/52/43/553835243.db2.gz KTDKMVXVQYXOQS-NHDPSOOVSA-N 0 2 636.692 7.200 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2)C(C=C2NC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)C1=O ZINC000097956479 553839138 /nfs/dbraw/zinc/83/91/38/553839138.db2.gz UQLQWTLNZVZMBN-HMAPJEAMSA-N 0 2 552.940 6.318 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)c(C=C2NC(=O)N(Cc3ccc(C(F)(F)F)cc3)C2=O)c1=O ZINC000097956479 553839140 /nfs/dbraw/zinc/83/91/40/553839140.db2.gz UQLQWTLNZVZMBN-HMAPJEAMSA-N 0 2 552.940 6.318 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccccc4Cl)n3-c3ccccc3)cc2)nc(C)n1 ZINC000097958342 553853290 /nfs/dbraw/zinc/85/32/90/553853290.db2.gz BEBIAEUHMFDTML-UHFFFAOYSA-N 0 2 606.133 5.526 50 0 KKAALN Cc1ccccc1CSC1=N[C@@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc(Br)c2)N1 ZINC000033357608 553949232 /nfs/dbraw/zinc/94/92/32/553949232.db2.gz ZGAYXYKGKIICMC-VXKWHMMOSA-N 0 2 642.373 6.388 50 0 KKAALN Cc1ccccc1CSC1=N[C@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@H](c2cccc(Br)c2)N1 ZINC000033357606 553949380 /nfs/dbraw/zinc/94/93/80/553949380.db2.gz ZGAYXYKGKIICMC-SZPZYZBQSA-N 0 2 642.373 6.388 50 0 KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971853 553963102 /nfs/dbraw/zinc/96/31/02/553963102.db2.gz JGNDYJJIQPEBFD-AREMUKBSSA-N 0 2 578.617 6.123 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971853 553963104 /nfs/dbraw/zinc/96/31/04/553963104.db2.gz JGNDYJJIQPEBFD-AREMUKBSSA-N 0 2 578.617 6.123 50 0 biogenic KKAALN COc1ccc(CCOc2cccc([C@@H](CC(=O)N3CCOCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c2)cc1 ZINC000097971925 553964304 /nfs/dbraw/zinc/96/43/04/553964304.db2.gz JFZVCQKUYHJMKO-GDLZYMKVSA-N 0 2 621.686 5.882 50 0 biogenic KKAALN COc1ccc(CCOc2cccc([C@@H](CC(=O)N3CCOCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)c2)cc1 ZINC000097971925 553964307 /nfs/dbraw/zinc/96/43/07/553964307.db2.gz JFZVCQKUYHJMKO-GDLZYMKVSA-N 0 2 621.686 5.882 50 0 biogenic KKAALN COC(=O)C[C@@H](c1cc2cc(C)ccc2n(CC(C)C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971964 553964688 /nfs/dbraw/zinc/96/46/88/553964688.db2.gz KSBGHUMFWWYABO-DEOSSOPVSA-N 0 2 553.611 5.846 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097972100 553965981 /nfs/dbraw/zinc/96/59/81/553965981.db2.gz VIHHSAPXXCGTFM-MUUNZHRXSA-N 0 2 594.660 7.277 50 0 biogenic KKAALN CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)Nc1ccccc1C(F)(F)F ZINC000097976910 553973447 /nfs/dbraw/zinc/97/34/47/553973447.db2.gz LRXFUIZUOXIWIP-VIFPVBQESA-N 0 2 715.029 6.432 50 0 KKAALN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccc6ccccc65)nc4c32)cc1OC ZINC000098000061 554048388 /nfs/dbraw/zinc/04/83/88/554048388.db2.gz HQCUNUBYGBUMRQ-GDLZYMKVSA-N 0 2 566.621 6.742 50 0 KKAALN O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 ZINC000098001606 554052780 /nfs/dbraw/zinc/05/27/80/554052780.db2.gz YOSSEPQNVYHUMP-UHFFFAOYSA-N 0 2 600.219 5.924 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2)C(C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)C1=O ZINC000035829490 554079608 /nfs/dbraw/zinc/07/96/08/554079608.db2.gz SAFZSNMBGOAOMF-HMAPJEAMSA-N 0 2 502.933 5.439 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)c(C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)c1=O ZINC000035829490 554079610 /nfs/dbraw/zinc/07/96/10/554079610.db2.gz SAFZSNMBGOAOMF-HMAPJEAMSA-N 0 2 502.933 5.439 50 0 KKAALN CCOC(=O)[C@H]1CCCN(C(=O)c2ccc(CSc3nc(N(C)C4CCCCC4)cc(C(C)(C)C)n3)o2)C1 ZINC000098015050 554095179 /nfs/dbraw/zinc/09/51/79/554095179.db2.gz YBVJGWUNQWFKOF-FQEVSTJZSA-N 0 2 542.746 5.844 50 0 KKAALN CCc1cc(N2CCN(c3ccccc3Cl)CC2)nc(SCc2ccc(C(=O)NCc3ccccc3)cc2)n1 ZINC000098015024 554095185 /nfs/dbraw/zinc/09/51/85/554095185.db2.gz ORIAPIQCHRWGTE-UHFFFAOYSA-N 0 2 558.151 6.241 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NC[C@H]4CCCO4)o3)n2)cc1OC ZINC000098015043 554095212 /nfs/dbraw/zinc/09/52/12/554095212.db2.gz WXCRNEMNESOVLN-OAQYLSRUSA-N 0 2 568.740 5.264 50 0 KKAALN CCOC(=O)c1cnc([N-]c2nc3ccccc3s2)nc1CSC(=S)N1CC[NH+](Cc2ccccc2)CC1 ZINC000100123400 554224740 /nfs/dbraw/zinc/22/47/40/554224740.db2.gz KNAPXFVVJTYORN-UHFFFAOYSA-N 0 2 564.762 5.343 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 ZINC000040485261 554287143 /nfs/dbraw/zinc/28/71/43/554287143.db2.gz BAEYWRQTLUNWQN-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(Cl)cc1 ZINC000100430161 554390924 /nfs/dbraw/zinc/39/09/24/554390924.db2.gz JNQWVBXMNCYQGW-UHFFFAOYSA-N 0 2 551.010 5.672 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500830 554405806 /nfs/dbraw/zinc/40/58/06/554405806.db2.gz OWGYAFOQDOZLGK-XRKRLSELSA-N 0 2 508.622 5.996 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500826 554405818 /nfs/dbraw/zinc/40/58/18/554405818.db2.gz OWGYAFOQDOZLGK-LMSSTIIKSA-N 0 2 508.622 5.996 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535576 554412064 /nfs/dbraw/zinc/41/20/64/554412064.db2.gz RKMCCXCTCNYJFO-UKILVPOCSA-N 0 2 505.405 6.364 50 0 KKAALN Cc1c(Cl)cccc1N1C(=O)[C@H]2C(C(=O)c3ccccc3)=NN(c3ccc(Br)cc3)C2=C1O ZINC000100893607 554513256 /nfs/dbraw/zinc/51/32/56/554513256.db2.gz YNWQZIVVYMLXNM-RBBKRZOGSA-N 0 2 522.786 5.028 50 0 KKAALN CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c(O)c5c(C)c(cc6[nH+]c(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)[O-])[C@H]3C ZINC000101077929 554578060 /nfs/dbraw/zinc/57/80/60/554578060.db2.gz OXZGBKMYWHOOCY-CCSNXWMJSA-N 0 2 592.696 6.928 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290215 554707725 /nfs/dbraw/zinc/70/77/25/554707725.db2.gz IWVXXYRKBVWSRK-SXOMAYOGSA-N 0 2 542.661 5.580 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290205 554707735 /nfs/dbraw/zinc/70/77/35/554707735.db2.gz CMUFZOYIKSPTBS-FTJBHMTQSA-N 0 2 547.080 6.225 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c(C)c1 ZINC000101291659 554708564 /nfs/dbraw/zinc/70/85/64/554708564.db2.gz UGIDRQUESZCQGS-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000101291246 554708661 /nfs/dbraw/zinc/70/86/61/554708661.db2.gz LNQHWXGALOEKJC-UHFFFAOYSA-N 0 2 528.055 5.611 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000101291246 554708663 /nfs/dbraw/zinc/70/86/63/554708663.db2.gz LNQHWXGALOEKJC-UHFFFAOYSA-N 0 2 528.055 5.611 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(Br)c4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101292594 554709404 /nfs/dbraw/zinc/70/94/04/554709404.db2.gz CIGXNPFGBQBYGI-ZEQRLZLVSA-N 0 2 565.468 6.075 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101292852 554709430 /nfs/dbraw/zinc/70/94/30/554709430.db2.gz FZGXEXVSKDRDTN-DNQXCXABSA-N 0 2 555.006 5.805 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292839 554709442 /nfs/dbraw/zinc/70/94/42/554709442.db2.gz MDYWGJUUYREVGN-XZOQPEGZSA-N 0 2 542.970 5.935 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3cccc(Br)c3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292887 554709661 /nfs/dbraw/zinc/70/96/61/554709661.db2.gz WACZCPCIOXGTFU-GOTSBHOMSA-N 0 2 587.421 6.044 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293434 554710052 /nfs/dbraw/zinc/71/00/52/554710052.db2.gz NIIOBXFOWNUIQE-LOSJGSFVSA-N 0 2 550.587 5.160 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(OC)cc(OC)c3)S2)cc1 ZINC000101294248 554710952 /nfs/dbraw/zinc/71/09/52/554710952.db2.gz RUFIAPQFHROTRI-CLJLJLNGSA-N 0 2 579.078 5.544 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(SC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101294705 554711541 /nfs/dbraw/zinc/71/15/41/554711541.db2.gz LDTOQJNNKGDOSB-LOSJGSFVSA-N 0 2 530.675 5.595 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101294821 554711560 /nfs/dbraw/zinc/71/15/60/554711560.db2.gz BZTQOTYLQTYJFR-SHQCIBLASA-N 0 2 558.660 5.199 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(Cl)c3)S2)cc1 ZINC000101295315 554711964 /nfs/dbraw/zinc/71/19/64/554711964.db2.gz GTGJCSJAAWYZBU-AHWVRZQESA-N 0 2 547.080 6.089 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000101295458 554711969 /nfs/dbraw/zinc/71/19/69/554711969.db2.gz YGZSWJJNARQUML-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3OC)S2)cc1 ZINC000101295331 554712063 /nfs/dbraw/zinc/71/20/63/554712063.db2.gz BOFCHTQOBUMHAD-AHWVRZQESA-N 0 2 547.080 6.089 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000101295408 554712096 /nfs/dbraw/zinc/71/20/96/554712096.db2.gz VQUOJSBYKPCSNN-RSXGOPAZSA-N 0 2 528.634 5.190 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000101359443 554741551 /nfs/dbraw/zinc/74/15/51/554741551.db2.gz HWNDGFQPGNFMEN-CKXMCULTSA-N 0 2 531.637 5.698 50 0 KKAALN Cc1[nH]c2ccc(Br)cc2c1CCNC(c1ccc(Cl)cc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101380715 554748049 /nfs/dbraw/zinc/74/80/49/554748049.db2.gz UPXLDNUQJBUZMJ-QPLCGJKRSA-N 0 2 591.893 6.027 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c3ccc(C)cc3)C2=O)cc1 ZINC000101380833 554748112 /nfs/dbraw/zinc/74/81/12/554748112.db2.gz VXWANJWCCVHIEQ-ULIFNZDWSA-N 0 2 600.675 5.890 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2c1 ZINC000101380868 554748382 /nfs/dbraw/zinc/74/83/82/554748382.db2.gz NQMKRSVPTIQBPX-ZQHSETAFSA-N 0 2 571.077 5.999 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405224 554761494 /nfs/dbraw/zinc/76/14/94/554761494.db2.gz CUPLIXIKYJHKSU-UHFFFAOYSA-N 0 2 543.874 6.480 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Br)c(C)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405242 554761527 /nfs/dbraw/zinc/76/15/27/554761527.db2.gz PDFPBPONPWLKJN-UHFFFAOYSA-N 0 2 557.901 6.788 50 0 KKAALN COc1ccc([C@H]2C3=C(N=c4s/c(=C\c5cn(Cc6ccccc6F)c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1OC ZINC000101405244 554761582 /nfs/dbraw/zinc/76/15/82/554761582.db2.gz NDRVJMNLDRJHTD-NVZOQZRCSA-N 0 2 627.741 6.478 50 0 KKAALN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)C(F)(F)F)[C@@H]3c2ccccc2Cl)cc1 ZINC000101470740 554781696 /nfs/dbraw/zinc/78/16/96/554781696.db2.gz FKCFVIXGPYKDFV-MRDQGFSESA-N 0 2 526.942 7.461 50 0 KKAALN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccccc3Cl)C2)cc1 ZINC000101470740 554781698 /nfs/dbraw/zinc/78/16/98/554781698.db2.gz FKCFVIXGPYKDFV-MRDQGFSESA-N 0 2 526.942 7.461 50 0 KKAALN O=C(c1cnn2c1nc(-c1ccccc1)cc2C(F)(F)F)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101579774 554799854 /nfs/dbraw/zinc/79/98/54/554799854.db2.gz GNLQPICASNCTOL-UHFFFAOYSA-N 0 2 519.449 5.396 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2C)cc1 ZINC000101616381 554806223 /nfs/dbraw/zinc/80/62/23/554806223.db2.gz LPWAOQUUUZGVOO-UHFFFAOYSA-N 0 2 570.649 6.794 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c(Cl)cc1OC(C)C ZINC000101926046 554851884 /nfs/dbraw/zinc/85/18/84/554851884.db2.gz LWIAUUWNRSSKQJ-LJAQVGFWSA-N 0 2 559.066 6.303 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101969221 554854639 /nfs/dbraw/zinc/85/46/39/554854639.db2.gz UAIWNNGNGKIUEH-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969969 554856149 /nfs/dbraw/zinc/85/61/49/554856149.db2.gz QBGLZXXJHZKNJE-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969921 554856223 /nfs/dbraw/zinc/85/62/23/554856223.db2.gz MKMMWOGSAGNWCA-RRPNLBNLSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969967 554856252 /nfs/dbraw/zinc/85/62/52/554856252.db2.gz QBGLZXXJHZKNJE-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101970067 554856564 /nfs/dbraw/zinc/85/65/64/554856564.db2.gz UXXVIPYFAAZONH-IZZNHLLZSA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101970313 554856996 /nfs/dbraw/zinc/85/69/96/554856996.db2.gz OBYPRLXECXKBTO-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1C ZINC000101970414 554857259 /nfs/dbraw/zinc/85/72/59/554857259.db2.gz MHEGWZIVQWGGHK-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O ZINC000101970456 554857328 /nfs/dbraw/zinc/85/73/28/554857328.db2.gz WNZUHSUPILMKCA-VWNXMTODSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101970833 554857877 /nfs/dbraw/zinc/85/78/77/554857877.db2.gz YGXHXMDXLNXAFO-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970782 554857930 /nfs/dbraw/zinc/85/79/30/554857930.db2.gz FVHJDBCQMOOJIU-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000101970891 554858220 /nfs/dbraw/zinc/85/82/20/554858220.db2.gz MJJOVMOOBUGYJL-BJKOFHAPSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000101970840 554858324 /nfs/dbraw/zinc/85/83/24/554858324.db2.gz PYDRHTYKOOMQJW-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000101970848 554858380 /nfs/dbraw/zinc/85/83/80/554858380.db2.gz PYDRHTYKOOMQJW-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000101970888 554858418 /nfs/dbraw/zinc/85/84/18/554858418.db2.gz MJJOVMOOBUGYJL-RPWUZVMVSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970953 554858436 /nfs/dbraw/zinc/85/84/36/554858436.db2.gz SUMRMHUYBBBBGY-AHWVRZQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101971099 554858494 /nfs/dbraw/zinc/85/84/94/554858494.db2.gz ZISBBZZCOXOFLP-BDYUSTAISA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)c1 ZINC000101971064 554858553 /nfs/dbraw/zinc/85/85/53/554858553.db2.gz SYPNORSLCICOSW-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000101970992 554858586 /nfs/dbraw/zinc/85/85/86/554858586.db2.gz AONUDCBAFBPMDW-NOZRDPDXSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101971282 554858900 /nfs/dbraw/zinc/85/89/00/554858900.db2.gz NYDXUDWSHSCWBW-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101971479 554859177 /nfs/dbraw/zinc/85/91/77/554859177.db2.gz SJHNQVJVEUYNMI-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101971416 554859287 /nfs/dbraw/zinc/85/92/87/554859287.db2.gz NKJJVHHGTYEZFD-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O ZINC000101971555 554859501 /nfs/dbraw/zinc/85/95/01/554859501.db2.gz ZXZONAMRQRSPIY-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972282 554860037 /nfs/dbraw/zinc/86/00/37/554860037.db2.gz OXVVRSQYHCBNEG-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101972250 554860054 /nfs/dbraw/zinc/86/00/54/554860054.db2.gz ZMLAWWTYZRTLGN-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101972637 554860589 /nfs/dbraw/zinc/86/05/89/554860589.db2.gz SOUVLAYRZCYUOU-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972845 554861276 /nfs/dbraw/zinc/86/12/76/554861276.db2.gz COEUBSGLPNJJLL-RPWUZVMVSA-N 0 2 539.007 6.105 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972852 554861394 /nfs/dbraw/zinc/86/13/94/554861394.db2.gz COEUBSGLPNJJLL-DNQXCXABSA-N 0 2 539.007 6.105 50 0 KKAALN Cc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973306 554862004 /nfs/dbraw/zinc/86/20/04/554862004.db2.gz XEELEVNGLPCRFK-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000101973318 554862301 /nfs/dbraw/zinc/86/23/01/554862301.db2.gz YXMOOYHEBCYXTQ-IZZNHLLZSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc([C@H]2CC(c3cccc(OC)c3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101973565 554862671 /nfs/dbraw/zinc/86/26/71/554862671.db2.gz VCYODCHUTWZXRL-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102091936 554877908 /nfs/dbraw/zinc/87/79/08/554877908.db2.gz XLWCHVBAZFNCPR-LZVRBXCZSA-N 0 2 607.206 7.711 50 0 KKAALN CCOC(=O)N1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102092878 554878503 /nfs/dbraw/zinc/87/85/03/554878503.db2.gz KDGUWCBESITPSQ-HNNXBMFYSA-N 0 2 610.122 5.685 50 0 KKAALN O=C(COCc1ccccc1)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102144404 554889015 /nfs/dbraw/zinc/88/90/15/554889015.db2.gz VPUMCPFWHDXHMU-HHHXNRCGSA-N 0 2 547.017 5.978 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(-n3nc(C)cc3C)cc1)CCCC2 ZINC000102186393 554893824 /nfs/dbraw/zinc/89/38/24/554893824.db2.gz QBCPJWTXYQGAFW-UHFFFAOYSA-N 0 2 602.742 6.094 50 0 KKAALN O=S(=O)(Nc1ccccc1Cl)c1ccc(N2CCCC2)c(NC(=S)NC2CC3CCC2C3)c1 ZINC000102257156 554904737 /nfs/dbraw/zinc/90/47/37/554904737.db2.gz GNVBDDWXUCKQIV-XGHQBKJUSA-N 0 2 505.109 5.216 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102440041 554929228 /nfs/dbraw/zinc/92/92/28/554929228.db2.gz MDZBLBTXYUXLRJ-UHFFFAOYSA-N 0 2 603.125 6.228 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102444766 554930264 /nfs/dbraw/zinc/93/02/64/554930264.db2.gz ROJAWIBCOWKABC-FQEVSTJZSA-N 0 2 597.118 5.359 50 0 KKAALN O=C([C@@H]1C[C@H](Sc2ccccn2)C[N@H+]1Cc1cccc(Cl)c1)N1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000102447907 554930797 /nfs/dbraw/zinc/93/07/97/554930797.db2.gz LMIASSKUWJOEOH-XICOSQGGSA-N 0 2 551.200 5.439 50 0 KKAALN COc1ccc([C@H]2C3C(=O)C[C@@H](c4cccs4)CC3=Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000102640631 554990705 /nfs/dbraw/zinc/99/07/05/554990705.db2.gz WBWBVCDANWMVSI-ADSBAMQRSA-N 0 2 590.532 9.319 50 0 KKAALN COc1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3ccccc3N2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000102640631 554990707 /nfs/dbraw/zinc/99/07/07/554990707.db2.gz WBWBVCDANWMVSI-ADSBAMQRSA-N 0 2 590.532 9.319 50 0 KKAALN C[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000102787400 555068050 /nfs/dbraw/zinc/06/80/50/555068050.db2.gz IQGSLXAQJQRQTL-GAQQMNMRSA-N 0 2 542.223 6.232 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3Cl)=NC2=O)c1 ZINC000102810581 555074685 /nfs/dbraw/zinc/07/46/85/555074685.db2.gz DMIKSPDQMOBWHC-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000102810947 555074731 /nfs/dbraw/zinc/07/47/31/555074731.db2.gz FFPFTWNYRGBWPC-CLJLJLNGSA-N 0 2 547.080 6.225 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc(OC)c1 ZINC000102810989 555074737 /nfs/dbraw/zinc/07/47/37/555074737.db2.gz ZRLNGDSPGUQMEA-CLJLJLNGSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810746 555074853 /nfs/dbraw/zinc/07/48/53/555074853.db2.gz LFVFZLGGRORNQB-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1)Nc1c(Cl)cc(Cl)cc1Cl ZINC000102936173 555163685 /nfs/dbraw/zinc/16/36/85/555163685.db2.gz PLNJSFGBMHUVSR-UHFFFAOYSA-N 0 2 598.711 6.067 50 0 KKAALN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2Cl)c1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000102999639 555199401 /nfs/dbraw/zinc/19/94/01/555199401.db2.gz CKMFQJZPLGZCPU-UHFFFAOYSA-N 0 2 582.512 5.909 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(OCc3c(C)noc3C)c2)ccc1Cl ZINC000102999683 555199450 /nfs/dbraw/zinc/19/94/50/555199450.db2.gz NUJLTBSNVNCVRN-UHFFFAOYSA-N 0 2 542.013 5.586 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1ccccc1Cl ZINC000103122560 555291160 /nfs/dbraw/zinc/29/11/60/555291160.db2.gz FBSKKOBYBAOYCX-ILBGXUMGSA-N 0 2 539.850 7.017 50 0 KKAALN COc1cc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000103174111 555326769 /nfs/dbraw/zinc/32/67/69/555326769.db2.gz JOACHICAIRKNJZ-MHLNXUHPSA-N 0 2 608.470 5.347 50 0 KKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@@H](c3cccc(I)c3)C2)c(=O)o1 ZINC000103548517 555442409 /nfs/dbraw/zinc/44/24/09/555442409.db2.gz KOMNPSAZKRDYTL-LJQANCHMSA-N 0 2 557.331 6.635 50 0 KKAALN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)C(C)(C)C)[N@@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)c1 ZINC000101014000 571361229 /nfs/dbraw/zinc/36/12/29/571361229.db2.gz GAPOJNWYNKHEIR-CKHSQSCFSA-N 0 2 506.602 5.409 50 0 KKAALN S=C(Nc1ccc(NC(=S)SCc2nc3ccccc3[nH]2)cc1)SCc1nc2ccccc2[nH]1 ZINC000136562582 571449478 /nfs/dbraw/zinc/44/94/78/571449478.db2.gz GFTAMBMYBBSKKR-UHFFFAOYSA-N 0 2 520.734 6.700 50 0 KKAALN CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)CNC(=O)OC(C)(C)C)C(=O)[O-] ZINC000150370464 571465681 /nfs/dbraw/zinc/46/56/81/571465681.db2.gz ORYNRHSQATZCNR-PXLJZGITSA-N 0 2 782.939 5.540 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCCCC3)c(S(=O)(=O)Nc3ccccc3OC)c2)ccc1Cl ZINC000150448381 571501569 /nfs/dbraw/zinc/50/15/69/571501569.db2.gz GGQXAZCRTKVQRG-UHFFFAOYSA-N 0 2 685.224 6.201 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150449269 571501911 /nfs/dbraw/zinc/50/19/11/571501911.db2.gz NSRJGOZXOIHXPE-MHZLTWQESA-N 0 2 683.856 5.578 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150449269 571501914 /nfs/dbraw/zinc/50/19/14/571501914.db2.gz NSRJGOZXOIHXPE-MHZLTWQESA-N 0 2 683.856 5.578 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[NH+]1CCCC1 ZINC000150449667 571502165 /nfs/dbraw/zinc/50/21/65/571502165.db2.gz IVJUMZRJPWRPFJ-VWLOTQADSA-N 0 2 710.665 5.858 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3nc4ccc(SC(F)F)cc4s3)c(Cl)cc2Cl)cc1Cl ZINC000150451197 571502820 /nfs/dbraw/zinc/50/28/20/571502820.db2.gz MEGQPGLRLNXYHT-UHFFFAOYSA-N 0 2 654.953 7.642 50 0 KKAALN O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000150451627 571502981 /nfs/dbraw/zinc/50/29/81/571502981.db2.gz QEPYTMCZZGYNCJ-UHFFFAOYSA-N 0 2 854.621 9.997 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000150454702 571504177 /nfs/dbraw/zinc/50/41/77/571504177.db2.gz BMJPRRVCZXSVKZ-UHFFFAOYSA-N 0 2 636.730 6.351 50 0 KKAALN CCCCOCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000150477074 571511207 /nfs/dbraw/zinc/51/12/07/571511207.db2.gz XVEOLYNNXOEOIM-UHFFFAOYSA-N 0 2 642.803 6.887 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)NC34CC5CC(CC(C5)C3)C4)c(Cl)cc2Cl)cc1Cl ZINC000150481247 571512453 /nfs/dbraw/zinc/51/24/53/571512453.db2.gz UDDNRZHXLSMLTD-UHFFFAOYSA-N 0 2 631.962 5.707 50 0 KKAALN COC(=O)c1c(Cc2ccc3c(c2)OCO3)c(C)sc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000150483154 571513826 /nfs/dbraw/zinc/51/38/26/571513826.db2.gz LPSGBRUPGNPSDG-UHFFFAOYSA-N 0 2 687.148 5.421 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150661162 571527368 /nfs/dbraw/zinc/52/73/68/571527368.db2.gz UXGISVCLVIAHNS-VEEOACQBSA-N 0 2 732.888 6.864 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150661162 571527369 /nfs/dbraw/zinc/52/73/69/571527369.db2.gz UXGISVCLVIAHNS-VEEOACQBSA-N 0 2 732.888 6.864 50 0 KKAALN CCC(=O)N1CCc2cc(Br)c(S(=O)(=O)N3CCC[C@@H](C(=O)N4CC[NH+]([C@H](c5ccccc5)c5ccc(Cl)cc5)CC4)C3)cc21 ZINC000150661831 571527391 /nfs/dbraw/zinc/52/73/91/571527391.db2.gz MMBCTEJXFJCRFX-ZORMNXRFSA-N 0 2 714.126 5.736 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000229818154 572160011 /nfs/dbraw/zinc/16/00/11/572160011.db2.gz YIGCJHOLNCICAT-VCTRWQRLSA-N 0 2 792.940 6.881 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000229818154 572160018 /nfs/dbraw/zinc/16/00/18/572160018.db2.gz YIGCJHOLNCICAT-VCTRWQRLSA-N 0 2 792.940 6.881 50 0 KKAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(OC)c(C)c3)cc2)cc(OC)c1 ZINC000232321289 572187876 /nfs/dbraw/zinc/18/78/76/572187876.db2.gz QUEZWGNEUJXWNN-UHFFFAOYSA-N 0 2 599.669 5.761 50 0 KKAALN O=C1[C@@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247543 572220816 /nfs/dbraw/zinc/22/08/16/572220816.db2.gz VIRDWPWYSQXOLX-NXUCNJKMSA-N 0 2 655.494 5.050 50 0 KKAALN O=C1[C@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247543 572220818 /nfs/dbraw/zinc/22/08/18/572220818.db2.gz VIRDWPWYSQXOLX-NXUCNJKMSA-N 0 2 655.494 5.050 50 0 KKAALN CC(C)Cc1ccc(C(=O)[C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245326866 572233079 /nfs/dbraw/zinc/23/30/79/572233079.db2.gz MPWDKUJVRNPSBG-DQGIEBHESA-N 0 2 587.119 7.395 50 0 KKAALN CC(C)Cc1ccc(C(O)=C2[C@H](C(=O)c3ccccc3)N3c4ccc(Cl)cc4C=C[C@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000245326866 572233083 /nfs/dbraw/zinc/23/30/83/572233083.db2.gz MPWDKUJVRNPSBG-DQGIEBHESA-N 0 2 587.119 7.395 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OC ZINC000253395954 572283946 /nfs/dbraw/zinc/28/39/46/572283946.db2.gz AROWLHUJXSZMTN-OAQYLSRUSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OC ZINC000253395954 572283947 /nfs/dbraw/zinc/28/39/47/572283947.db2.gz AROWLHUJXSZMTN-OAQYLSRUSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000253404087 572285911 /nfs/dbraw/zinc/28/59/11/572285911.db2.gz HQQXFCCWGHJWBJ-FQEVSTJZSA-N 0 2 515.562 5.120 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000253404087 572285912 /nfs/dbraw/zinc/28/59/12/572285912.db2.gz HQQXFCCWGHJWBJ-FQEVSTJZSA-N 0 2 515.562 5.120 50 0 KKAALN O=C(C[C@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253410586 572287353 /nfs/dbraw/zinc/28/73/53/572287353.db2.gz NLVQBUPLGCGKGG-HSZRJFAPSA-N 0 2 520.585 5.954 50 0 KKAALN COc1cc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC ZINC000253413047 572288358 /nfs/dbraw/zinc/28/83/58/572288358.db2.gz SVYZBSPULHNCLQ-MRXNPFEDSA-N 0 2 508.910 5.286 50 0 KKAALN O=C(C[C@@H](c1ccnc2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253414504 572288834 /nfs/dbraw/zinc/28/88/34/572288834.db2.gz XRLFRFLFTKNHGE-QHCPKHFHSA-N 0 2 520.585 5.954 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000253501445 572294645 /nfs/dbraw/zinc/29/46/45/572294645.db2.gz IQTBBRRZFWIGTE-WCAVRKLYSA-N 0 2 538.504 6.266 50 0 KKAALN O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253623850 572301831 /nfs/dbraw/zinc/30/18/31/572301831.db2.gz QJMOVHYLVPNMPA-NRFANRHFSA-N 0 2 536.584 5.660 50 0 KKAALN O=C(C[C@@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253623850 572301832 /nfs/dbraw/zinc/30/18/32/572301832.db2.gz QJMOVHYLVPNMPA-NRFANRHFSA-N 0 2 536.584 5.660 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Cl)c1)c1cc(Cl)cc(I)c1O ZINC000001920172 1071157229 /nfs/dbraw/zinc/15/72/29/1071157229.db2.gz WZZBWHKZUFEUOC-UHFFFAOYSA-N 0 2 585.612 7.550 50 0 KKAALN O=C(Nc1ccc(NC(=O)/C(=C\c2ccc(OC(F)F)cc2)c2ccccc2)cc1)/C(=C\c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000150647318 1071176472 /nfs/dbraw/zinc/17/64/72/1071176472.db2.gz DVKYMYSOTMLKBI-DQWRGTGXSA-N 0 2 652.644 9.248 50 0 KKAALN CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)cc1 ZINC000150652162 1071176515 /nfs/dbraw/zinc/17/65/15/1071176515.db2.gz QYNPZPYYZAEDDP-UNOMPAQXSA-N 0 2 637.556 5.527 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2Br)c(C)c1 ZINC000254306645 1072846608 /nfs/dbraw/zinc/84/66/08/1072846608.db2.gz CEDCYIKEKINCQY-UHFFFAOYSA-N 0 2 503.378 5.221 50 0 KKAALN Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 ZINC000001517358 1072890924 /nfs/dbraw/zinc/89/09/24/1072890924.db2.gz HNIWHAKACZOGJS-UHFFFAOYSA-N 0 2 503.356 5.216 50 0 KKAALN Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccc(Br)cc2C(=O)c2ccccc2)cc1 ZINC000001517358 1072890943 /nfs/dbraw/zinc/89/09/43/1072890943.db2.gz HNIWHAKACZOGJS-UHFFFAOYSA-N 0 2 503.356 5.216 50 0 KKAALN CCOc1cccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)ncn4)cc3)c3ccccc3n2)c1 ZINC000000650821 551512280 /nfs/dbraw/zinc/51/22/80/551512280.db2.gz NKBJFVNNQDKYIU-UHFFFAOYSA-N 0 2 555.616 5.152 50 0 KKAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)c1cccc(C(F)(F)F)c1 ZINC000001044993 551599056 /nfs/dbraw/zinc/59/90/56/551599056.db2.gz TVMSUVQPHCOQJB-UHFFFAOYSA-N 0 2 524.464 5.326 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001758294 551693853 /nfs/dbraw/zinc/69/38/53/551693853.db2.gz VSEBXJYRHDMNTC-UHFFFAOYSA-N 0 2 583.135 6.370 50 0 KKAALN Cc1cccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cccc(C)c3C)c3cccc4c3c2SC4=O)c1C ZINC000001795825 551702668 /nfs/dbraw/zinc/70/26/68/551702668.db2.gz IVZHHNZEUSKJDH-UHFFFAOYSA-N 0 2 552.699 5.921 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCC(C)C)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001868057 551718556 /nfs/dbraw/zinc/71/85/56/551718556.db2.gz LANWLBOGAOUTNG-UHFFFAOYSA-N 0 2 598.750 6.726 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc2c(-c3ccccc3)ccnc12)c1ccc(Br)cc1 ZINC000001884187 551725026 /nfs/dbraw/zinc/72/50/26/551725026.db2.gz WOZYDUQPIHHFAS-UHFFFAOYSA-N 0 2 582.483 7.152 50 0 KKAALN CCCCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002084452 551754158 /nfs/dbraw/zinc/75/41/58/551754158.db2.gz YPGXSBHVYHHPMW-LJQANCHMSA-N 0 2 552.292 6.555 50 0 KKAALN O=C(Nc1cc(Oc2ccc3ccccc3c2Cl)ccc1Cl)c1cc(Cl)cc(Br)c1O ZINC000002317094 552092981 /nfs/dbraw/zinc/09/29/81/552092981.db2.gz FPIZVZXHMZPHHO-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000002406247 552112512 /nfs/dbraw/zinc/11/25/12/552112512.db2.gz CCNIXIUBKWIAFY-UHFFFAOYSA-N 0 2 534.663 5.408 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000002604431 552135245 /nfs/dbraw/zinc/13/52/45/552135245.db2.gz OJPXQCHONGTHIX-UHFFFAOYSA-N 0 2 566.680 5.856 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000002621780 552138057 /nfs/dbraw/zinc/13/80/57/552138057.db2.gz LOBYOBJJZXMXPA-UHFFFAOYSA-N 0 2 529.776 6.780 50 0 KKAALN Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000002741463 552171981 /nfs/dbraw/zinc/17/19/81/552171981.db2.gz RJZGCKSUJYPTKA-UHFFFAOYSA-N 0 2 511.003 5.190 50 0 KKAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2)nc2ccccc21 ZINC000002795208 552192412 /nfs/dbraw/zinc/19/24/12/552192412.db2.gz MMJWQOPISCGLQR-UHFFFAOYSA-N 0 2 545.671 5.286 50 0 KKAALN Cc1cc(S(=O)(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c(Cl)cc1Cl ZINC000003118338 552290618 /nfs/dbraw/zinc/29/06/18/552290618.db2.gz UWTJGQFLIUMYCS-UHFFFAOYSA-N 0 2 516.450 7.117 50 0 KKAALN COC(=O)c1sc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1NS(=O)(=O)c1ccc(C)cc1 ZINC000003126538 552291608 /nfs/dbraw/zinc/29/16/08/552291608.db2.gz WNLZJPWMWDXGNF-UHFFFAOYSA-N 0 2 523.476 6.349 50 0 KKAALN CCCCCN(CCCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000003267650 552330303 /nfs/dbraw/zinc/33/03/03/552330303.db2.gz GKMFBLXAHVGGKN-UHFFFAOYSA-N 0 2 519.509 6.380 50 0 KKAALN Cc1ccc(Oc2ccc(NC(=O)c3ccc(NS(=O)(=O)c4cc(Cl)sc4Cl)cc3)cc2)cc1 ZINC000003309998 552351464 /nfs/dbraw/zinc/35/14/64/552351464.db2.gz YSVKGFFSAXYJGH-UHFFFAOYSA-N 0 2 533.458 7.209 50 0 KKAALN O=C([O-])c1cc(Cl)cc(Cl)c1NC(=O)CSc1nnc(C[NH+]2CCCCC2)n1Cc1ccccc1 ZINC000003325208 552356876 /nfs/dbraw/zinc/35/68/76/552356876.db2.gz GCPHXOPFOAGJPS-UHFFFAOYSA-N 0 2 534.469 5.048 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1 ZINC000003361669 552371394 /nfs/dbraw/zinc/37/13/94/552371394.db2.gz HJJMKPQQEPYYEZ-UHFFFAOYSA-N 0 2 509.809 5.554 50 0 KKAALN CCCCCCN(CCCCCC)c1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000003833010 552419615 /nfs/dbraw/zinc/41/96/15/552419615.db2.gz ARADVULJFNWQSY-UHFFFAOYSA-N 0 2 525.719 6.356 50 0 KKAALN O=C(Nc1ccc(Cl)cc1Cl)c1cc(I)cc(I)c1O ZINC000004181894 552446689 /nfs/dbraw/zinc/44/66/89/552446689.db2.gz BWNRWGWCXZUYCS-UHFFFAOYSA-N 0 2 533.918 5.161 50 0 KKAALN C[C@@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000006024087 552520681 /nfs/dbraw/zinc/52/06/81/552520681.db2.gz RGCAHAAENHXZIK-NRFANRHFSA-N 0 2 568.680 5.827 50 0 KKAALN CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@H](C)C3)c(NS(=O)(=O)c3cc(OC)ccc3OC)c2)cc1 ZINC000006235155 552572111 /nfs/dbraw/zinc/57/21/11/552572111.db2.gz ARCDRNBHRCGOBZ-OYRHEFFESA-N 0 2 551.709 5.802 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)cc1)c1cc(Br)cc(Br)c1O ZINC000006457104 552590077 /nfs/dbraw/zinc/59/00/77/552590077.db2.gz KAPTWKPATIIVIN-UHFFFAOYSA-N 0 2 548.618 7.163 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc(-c2ccc(Br)cc2)o1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000008439463 553035800 /nfs/dbraw/zinc/03/58/00/553035800.db2.gz RMYVKKVJJARJOX-UHFFFAOYSA-N 0 2 581.470 7.289 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(Cl)c(Cl)c1 ZINC000008443989 553048826 /nfs/dbraw/zinc/04/88/26/553048826.db2.gz FVPSJRHGGJSAKJ-UHFFFAOYSA-N 0 2 619.559 7.792 50 0 KKAALN CCCCSc1nnc2c(n1)O[C@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000008456317 553074490 /nfs/dbraw/zinc/07/44/90/553074490.db2.gz QYJAHFXGEUELAC-GOSISDBHSA-N 0 2 617.161 6.927 50 0 KKAALN COc1ccc(OC)c([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 ZINC000008595513 553088860 /nfs/dbraw/zinc/08/88/60/553088860.db2.gz DPODYPQPTDQRSR-DEOSSOPVSA-N 0 2 524.802 6.260 50 0 KKAALN O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)c2ncc(C(F)(F)F)cc2Cl)s1 ZINC000008648399 553107049 /nfs/dbraw/zinc/10/70/49/553107049.db2.gz KYZGBCAASVBLGY-UHFFFAOYSA-N 0 2 550.911 5.468 50 0 KKAALN COc1ccc(NC(=O)C2=C(NC(=O)c3ccccc3Cl)S[C@H]3CCCCCCCCCC[C@@H]23)cc1 ZINC000008969855 553195052 /nfs/dbraw/zinc/19/50/52/553195052.db2.gz MHHUVPQWODTAFS-NOZRDPDXSA-N 0 2 527.130 7.575 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000009432173 553261361 /nfs/dbraw/zinc/26/13/61/553261361.db2.gz BSSDRFNMFZSUTC-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009432163 553261405 /nfs/dbraw/zinc/26/14/05/553261405.db2.gz VELHCAJHHHCWLD-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432187 553261573 /nfs/dbraw/zinc/26/15/73/553261573.db2.gz MBRKDKZRVJJSIC-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432193 553261576 /nfs/dbraw/zinc/26/15/76/553261576.db2.gz QFHWJXCLJSDMIK-RRPNLBNLSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432186 553261642 /nfs/dbraw/zinc/26/16/42/553261642.db2.gz BPCMKJATVPZIDI-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000009432220 553261945 /nfs/dbraw/zinc/26/19/45/553261945.db2.gz CKUJVHJRCRENBT-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)c1 ZINC000009432236 553261978 /nfs/dbraw/zinc/26/19/78/553261978.db2.gz ACJGLYFWHOCXCI-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000009432228 553261993 /nfs/dbraw/zinc/26/19/93/553261993.db2.gz JBSIVDFEKBINSF-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432265 553262200 /nfs/dbraw/zinc/26/22/00/553262200.db2.gz OMWATHXHDDRULR-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000009432269 553262293 /nfs/dbraw/zinc/26/22/93/553262293.db2.gz CEABVFOEOKXODR-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)cc1 ZINC000009597256 553283509 /nfs/dbraw/zinc/28/35/09/553283509.db2.gz VJAPDTLSTWSHGJ-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000009597261 553283517 /nfs/dbraw/zinc/28/35/17/553283517.db2.gz IYXVJHFBFHFPAF-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000009597363 553283729 /nfs/dbraw/zinc/28/37/29/553283729.db2.gz NKDZKOJRVYSLCJ-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000009597362 553283741 /nfs/dbraw/zinc/28/37/41/553283741.db2.gz NKDZKOJRVYSLCJ-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009597271 553283793 /nfs/dbraw/zinc/28/37/93/553283793.db2.gz FLCLEAFVYWEHHM-SXOMAYOGSA-N 0 2 526.662 5.880 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C(C)C)cc4)cs3)cc2)nc(OC)n1 ZINC000009601660 553286784 /nfs/dbraw/zinc/28/67/84/553286784.db2.gz OQOOXWUMYXURPI-UHFFFAOYSA-N 0 2 511.629 5.285 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2c(OC)cccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679062 553296013 /nfs/dbraw/zinc/29/60/13/553296013.db2.gz JFCXMNXAFPWZDX-VWLOTQADSA-N 0 2 520.383 5.615 50 0 KKAALN CCOc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252423 553355629 /nfs/dbraw/zinc/35/56/29/553355629.db2.gz SPWAWALDPVCSDS-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CCOc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252423 553355631 /nfs/dbraw/zinc/35/56/31/553355631.db2.gz SPWAWALDPVCSDS-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CC(=O)c1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012252181 553355677 /nfs/dbraw/zinc/35/56/77/553355677.db2.gz QTFOLKXIDBMJHV-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN CC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012252181 553355680 /nfs/dbraw/zinc/35/56/80/553355680.db2.gz QTFOLKXIDBMJHV-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCc2ccc(Cl)cc2)c(Cl)cc1Cl ZINC000012649106 553409351 /nfs/dbraw/zinc/40/93/51/553409351.db2.gz UPYBLVJEPSOZMN-UHFFFAOYSA-N 0 2 513.830 5.429 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1OC ZINC000013811701 553492717 /nfs/dbraw/zinc/49/27/17/553492717.db2.gz QWHVEMBVDHXOQP-HSZRJFAPSA-N 0 2 506.522 5.182 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC ZINC000013811701 553492718 /nfs/dbraw/zinc/49/27/18/553492718.db2.gz QWHVEMBVDHXOQP-HSZRJFAPSA-N 0 2 506.522 5.182 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@H]4c2ccco2)cc1OC ZINC000013817310 553492869 /nfs/dbraw/zinc/49/28/69/553492869.db2.gz UISYOUYIHCFZTE-RUZDIDTESA-N 0 2 520.549 5.105 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC ZINC000013817310 553492873 /nfs/dbraw/zinc/49/28/73/553492873.db2.gz UISYOUYIHCFZTE-RUZDIDTESA-N 0 2 520.549 5.105 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2)C(C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)C1=O ZINC000016534142 553567503 /nfs/dbraw/zinc/56/75/03/553567503.db2.gz KSDSFSUTQCTSAV-HMAPJEAMSA-N 0 2 519.388 5.953 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)c(C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)c1=O ZINC000016534142 553567505 /nfs/dbraw/zinc/56/75/05/553567505.db2.gz KSDSFSUTQCTSAV-HMAPJEAMSA-N 0 2 519.388 5.953 50 0 KKAALN CCC(=O)Nc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000016609889 553569364 /nfs/dbraw/zinc/56/93/64/553569364.db2.gz GLLRTMBHNJVXRO-UHFFFAOYSA-N 0 2 516.410 5.830 50 0 KKAALN O=C1N[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000016734232 553578535 /nfs/dbraw/zinc/57/85/35/553578535.db2.gz FOUTVWKATLFSRS-GPMSIDNRSA-N 0 2 504.408 5.131 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000020135558 553593434 /nfs/dbraw/zinc/59/34/34/553593434.db2.gz OSGHVCHTVZHCBR-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000020135309 553593467 /nfs/dbraw/zinc/59/34/67/553593467.db2.gz ZYTGUKVOUUUWPS-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN CCc1cc2c(cc1O)oc([C@@H](Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)c(-c1nc(C)cs1)c2=O ZINC000070669773 553598559 /nfs/dbraw/zinc/59/85/59/553598559.db2.gz HYIFRACVEJBYNH-HSZRJFAPSA-N 0 2 622.740 7.615 50 0 biogenic KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490586 553660741 /nfs/dbraw/zinc/66/07/41/553660741.db2.gz OSPOSOQUQVFKEM-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490568 553660762 /nfs/dbraw/zinc/66/07/62/553660762.db2.gz XMPLHIXGFUECHQ-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1 ZINC000020490654 553661091 /nfs/dbraw/zinc/66/10/91/553661091.db2.gz YUAPJFXHQIUYKS-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490608 553661205 /nfs/dbraw/zinc/66/12/05/553661205.db2.gz NVCGDBMRMCIVKL-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000020490672 553661646 /nfs/dbraw/zinc/66/16/46/553661646.db2.gz GMSBZAXTEGUXJC-GOTSBHOMSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020490698 553661701 /nfs/dbraw/zinc/66/17/01/553661701.db2.gz QFHNDUXDOSABRO-LOSJGSFVSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490773 553662016 /nfs/dbraw/zinc/66/20/16/553662016.db2.gz UEPYKASWMPPSOD-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000020490728 553662029 /nfs/dbraw/zinc/66/20/29/553662029.db2.gz HSJWZLIWPHMEET-GOTSBHOMSA-N 0 2 508.525 5.282 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1 ZINC000020490749 553662048 /nfs/dbraw/zinc/66/20/48/553662048.db2.gz JAFWQXFPRRPQSM-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000020490757 553662062 /nfs/dbraw/zinc/66/20/62/553662062.db2.gz BAWMNCLPBFPZRQ-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020490840 553662353 /nfs/dbraw/zinc/66/23/53/553662353.db2.gz DXXYOBFZJITUIW-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000020490847 553662387 /nfs/dbraw/zinc/66/23/87/553662387.db2.gz DYHSCVCSYNGMJZ-AOYPEHQESA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490887 553662763 /nfs/dbraw/zinc/66/27/63/553662763.db2.gz PMGOROWVTCHDKS-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490934 553663211 /nfs/dbraw/zinc/66/32/11/553663211.db2.gz DHDYUENTGHLPTM-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490930 553663224 /nfs/dbraw/zinc/66/32/24/553663224.db2.gz YKMMZLAVIHGLEM-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490950 553663393 /nfs/dbraw/zinc/66/33/93/553663393.db2.gz SLMAMSLHSSUSTE-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490974 553663719 /nfs/dbraw/zinc/66/37/19/553663719.db2.gz BDWDECTYOXTUTC-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020491118 553664095 /nfs/dbraw/zinc/66/40/95/553664095.db2.gz ZUJCNGGHVVHLTL-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491202 553664297 /nfs/dbraw/zinc/66/42/97/553664297.db2.gz DPEICHWLFIRBHE-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000020491179 553664423 /nfs/dbraw/zinc/66/44/23/553664423.db2.gz YMDKYNSIBWCEDO-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020491181 553664489 /nfs/dbraw/zinc/66/44/89/553664489.db2.gz FXLPAJXCOHUXBN-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3C)S2)cc1 ZINC000020850106 553699723 /nfs/dbraw/zinc/69/97/23/553699723.db2.gz FTHDGKJFTNYXTI-SXOMAYOGSA-N 0 2 510.663 6.044 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020903543 553701312 /nfs/dbraw/zinc/70/13/12/553701312.db2.gz DMPDWJBYQOLIJC-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903559 553701535 /nfs/dbraw/zinc/70/15/35/553701535.db2.gz ADNYJDXIDPZVNO-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903641 553701882 /nfs/dbraw/zinc/70/18/82/553701882.db2.gz CNRBTTQPSPNVQX-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000020903743 553702221 /nfs/dbraw/zinc/70/22/21/553702221.db2.gz ZBFFXJTUQSIJNZ-AZGAKELHSA-N 0 2 512.635 5.436 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020903805 553702617 /nfs/dbraw/zinc/70/26/17/553702617.db2.gz FGWWFKDRHWCBSO-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903774 553702636 /nfs/dbraw/zinc/70/26/36/553702636.db2.gz PGTIRROQRYQBAT-SXOMAYOGSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903956 553702888 /nfs/dbraw/zinc/70/28/88/553702888.db2.gz MNKXAFWYIFSSDZ-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903991 553703260 /nfs/dbraw/zinc/70/32/60/553703260.db2.gz MGEBLRLXNNWZFO-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903997 553703282 /nfs/dbraw/zinc/70/32/82/553703282.db2.gz BYOWRYZAYRGSKB-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904022 553703315 /nfs/dbraw/zinc/70/33/15/553703315.db2.gz JNSYLBRMPKFHDG-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN CCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904042 553703356 /nfs/dbraw/zinc/70/33/56/553703356.db2.gz XLLBTVBWQGMWMW-RPBOFIJWSA-N 0 2 517.054 6.080 50 0 KKAALN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cc(Cl)c(Cl)cc1Cl ZINC000097945255 553770907 /nfs/dbraw/zinc/77/09/07/553770907.db2.gz HVNPCXMIZRYMDX-UHFFFAOYSA-N 0 2 517.843 5.199 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccc(F)cc1 ZINC000097947891 553789511 /nfs/dbraw/zinc/78/95/11/553789511.db2.gz VSJPMTRTMOBYEJ-UHFFFAOYSA-N 0 2 545.405 5.323 50 0 KKAALN CCCOc1cccc([C@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1 ZINC000024193210 553790473 /nfs/dbraw/zinc/79/04/73/553790473.db2.gz LDSGAMYJONZMDX-QFIPXVFZSA-N 0 2 518.418 6.114 50 0 KKAALN CCOc1cccc([C@@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(Cl)c2)c1 ZINC000024334768 553790833 /nfs/dbraw/zinc/79/08/33/553790833.db2.gz UIICRRJSVZKATM-OAQYLSRUSA-N 0 2 504.391 5.724 50 0 KKAALN O=S(=O)(Nc1cc(-c2cccs2)nn1-c1ccc(F)cc1)c1ccc(-c2cc(C(F)(F)F)on2)s1 ZINC000034717659 553995873 /nfs/dbraw/zinc/99/58/73/553995873.db2.gz AQBWKNOCZBYHHS-UHFFFAOYSA-N 0 2 540.545 6.276 50 0 KKAALN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000097982892 554006235 /nfs/dbraw/zinc/00/62/35/554006235.db2.gz PFKLSBADLAVVCU-UHFFFAOYSA-N 0 2 594.473 5.986 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NS(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000097983828 554011929 /nfs/dbraw/zinc/01/19/29/554011929.db2.gz RMEIWOQWZXTFSH-UHFFFAOYSA-N 0 2 661.603 6.532 50 0 KKAALN O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000097996973 554038917 /nfs/dbraw/zinc/03/89/17/554038917.db2.gz FASSCXXVMIZKFY-UHFFFAOYSA-N 0 2 664.715 7.268 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O ZINC000035829471 554079699 /nfs/dbraw/zinc/07/96/99/554079699.db2.gz BYABUKVRXXNXHS-HAHDFKILSA-N 0 2 514.969 5.308 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(Cl)c2)C1=O ZINC000035829471 554079702 /nfs/dbraw/zinc/07/97/02/554079702.db2.gz BYABUKVRXXNXHS-HAHDFKILSA-N 0 2 514.969 5.308 50 0 KKAALN Cc1nn(-c2ccc(Cl)cc2)c2nc(-c3ccc(OCc4ccccc4Cl)cc3)cc(C(F)(F)F)c12 ZINC000098044702 554129209 /nfs/dbraw/zinc/12/92/09/554129209.db2.gz AMVXJAOGJIOFLS-UHFFFAOYSA-N 0 2 528.361 8.301 50 0 KKAALN COc1cc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000098047132 554147048 /nfs/dbraw/zinc/14/70/48/554147048.db2.gz JOACHICAIRKNJZ-VLUSQRCCSA-N 0 2 608.470 5.347 50 0 KKAALN COCc1cc(C)nc2sc3c(c21)N[C@H](c1ccc(-c2c(Cl)cc(Cl)c(Cl)c2O)o1)NC3=O ZINC000098048355 554161656 /nfs/dbraw/zinc/16/16/56/554161656.db2.gz OVYXPJXWMVUDFA-FQEVSTJZSA-N 0 2 524.813 6.531 50 0 KKAALN CCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000040484977 554287155 /nfs/dbraw/zinc/28/71/55/554287155.db2.gz KCKXPHAUOKMGQA-FTJBHMTQSA-N 0 2 514.626 5.874 50 0 KKAALN CCc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000040484967 554287170 /nfs/dbraw/zinc/28/71/70/554287170.db2.gz KCKXPHAUOKMGQA-IZZNHLLZSA-N 0 2 514.626 5.874 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(Br)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000059103033 554379117 /nfs/dbraw/zinc/37/91/17/554379117.db2.gz DSLKNRDVBBRHNN-HSZRJFAPSA-N 0 2 539.227 6.360 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccc(Br)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000059103035 554379148 /nfs/dbraw/zinc/37/91/48/554379148.db2.gz DSLKNRDVBBRHNN-QHCPKHFHSA-N 0 2 539.227 6.360 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000100500001 554405463 /nfs/dbraw/zinc/40/54/63/554405463.db2.gz BCHFFEHODCIQEY-LMSSTIIKSA-N 0 2 527.068 6.944 50 0 KKAALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000100547424 554414407 /nfs/dbraw/zinc/41/44/07/554414407.db2.gz RTZRBGIMGZBUQT-VSGBNLITSA-N 0 2 508.622 5.787 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2Cl)cc1 ZINC000100617278 554432906 /nfs/dbraw/zinc/43/29/06/554432906.db2.gz KFHYDSBFNDKCLH-UHFFFAOYSA-N 0 2 577.084 7.499 50 0 KKAALN CCc1cccc(C(C)C)c1NC(=O)C(O)=C(c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl ZINC000100742090 554463154 /nfs/dbraw/zinc/46/31/54/554463154.db2.gz AODQLJHZTSXMHX-AREMUKBSSA-N 0 2 532.489 6.543 50 0 KKAALN Cc1cc(C2C(=O)N(c3nc(-c4sccc4Cl)cs3)N=C2C)n(-c2ccc(Cl)cc2Cl)n1 ZINC000100912121 554517984 /nfs/dbraw/zinc/51/79/84/554517984.db2.gz YMPYXNLDOMFMGA-UHFFFAOYSA-N 0 2 522.870 7.193 50 0 KKAALN Cc1cc(-c2c(C)[nH]n(-c3nc(-c4sccc4Cl)cs3)c2=O)n(-c2ccc(Cl)cc2Cl)n1 ZINC000100912121 554517988 /nfs/dbraw/zinc/51/79/88/554517988.db2.gz YMPYXNLDOMFMGA-UHFFFAOYSA-N 0 2 522.870 7.193 50 0 KKAALN COc1ccc(C(c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c(OC)c1 ZINC000101007989 554556124 /nfs/dbraw/zinc/55/61/24/554556124.db2.gz SHWHOLPFWZLKKD-UHFFFAOYSA-N 0 2 610.721 6.503 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101010190 554557423 /nfs/dbraw/zinc/55/74/23/554557423.db2.gz GJQYATKXQARDBG-NRFANRHFSA-N 0 2 516.385 5.581 50 0 KKAALN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000101211411 554679570 /nfs/dbraw/zinc/67/95/70/554679570.db2.gz KSEFCHOPRDBGJY-WFPUBZAHSA-N 0 2 541.607 5.336 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289723 554707127 /nfs/dbraw/zinc/70/71/27/554707127.db2.gz YPOSZTJSFKBACK-JWQCQUIFSA-N 0 2 567.042 5.674 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289767 554707193 /nfs/dbraw/zinc/70/71/93/554707193.db2.gz PRYQXODTZYFFOR-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000101289549 554707241 /nfs/dbraw/zinc/70/72/41/554707241.db2.gz FIQXLMRBKZELMK-OZXSUGGESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000101289873 554707372 /nfs/dbraw/zinc/70/73/72/554707372.db2.gz NCAFUCPLMYBKIO-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101289901 554707444 /nfs/dbraw/zinc/70/74/44/554707444.db2.gz IMDRRPBWIPIFPL-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101289896 554707530 /nfs/dbraw/zinc/70/75/30/554707530.db2.gz IMDRRPBWIPIFPL-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101290183 554707704 /nfs/dbraw/zinc/70/77/04/554707704.db2.gz HEPKBOKQFUFVDX-LOSJGSFVSA-N 0 2 533.053 5.917 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290366 554707715 /nfs/dbraw/zinc/70/77/15/554707715.db2.gz VPYJETUFFLWKMW-UIOOFZCWSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101290748 554707990 /nfs/dbraw/zinc/70/79/90/554707990.db2.gz LOOSGHXXNYMLLR-IZZNHLLZSA-N 0 2 530.625 5.711 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c(C)c1 ZINC000101291650 554708581 /nfs/dbraw/zinc/70/85/81/554708581.db2.gz UGIDRQUESZCQGS-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(C)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101292917 554709577 /nfs/dbraw/zinc/70/95/77/554709577.db2.gz KCQBCZGLFKXDPE-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293371 554709847 /nfs/dbraw/zinc/70/98/47/554709847.db2.gz ZQNKCGCKJSIUQJ-JYFHCDHNSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1OC ZINC000101293137 554709898 /nfs/dbraw/zinc/70/98/98/554709898.db2.gz IPXIODQXOAPILR-ZEQKJWHPSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(OC)cc(OC)c3)S2)cc1 ZINC000101294244 554710957 /nfs/dbraw/zinc/71/09/57/554710957.db2.gz RUFIAPQFHROTRI-IZZNHLLZSA-N 0 2 579.078 5.544 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101295347 554712088 /nfs/dbraw/zinc/71/20/88/554712088.db2.gz HALYCKBYTJHWQT-IGKIAQTJSA-N 0 2 542.661 5.444 50 0 KKAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)Nc3ccc(Cl)cc3)C2=O)cc1 ZINC000101378201 554747320 /nfs/dbraw/zinc/74/73/20/554747320.db2.gz XPLZZUWSTUOVSS-MVJHLKBCSA-N 0 2 620.109 6.448 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(OC)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380795 554748020 /nfs/dbraw/zinc/74/80/20/554748020.db2.gz BCEGWTPIQANSJP-ZQHSETAFSA-N 0 2 615.528 6.108 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)CSc2nnc(-c3cccc(Cl)c3)n2-c2ccc(OCC)cc2)cc1 ZINC000101405202 554761532 /nfs/dbraw/zinc/76/15/32/554761532.db2.gz QGIMARXRFLQXQU-UHFFFAOYSA-N 0 2 537.041 5.894 50 0 KKAALN COc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000101405111 554761539 /nfs/dbraw/zinc/76/15/39/554761539.db2.gz GBQDKJMNFOTEGV-XRHLQHRESA-N 0 2 556.968 7.470 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(OC)c(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405170 554761570 /nfs/dbraw/zinc/76/15/70/554761570.db2.gz YHVJEWBUJZYJNJ-UHFFFAOYSA-N 0 2 529.449 6.379 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)cc(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405235 554761588 /nfs/dbraw/zinc/76/15/88/554761588.db2.gz MFUDXDJMQVUSLY-UHFFFAOYSA-N 0 2 533.868 7.024 50 0 KKAALN Cc1ccc([C@@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000101449876 554775472 /nfs/dbraw/zinc/77/54/72/554775472.db2.gz DDHLRMZGZISLRC-ZOYWYXQUSA-N 0 2 502.589 7.998 50 0 KKAALN Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc(F)c2)cc1 ZINC000101449876 554775474 /nfs/dbraw/zinc/77/54/74/554775474.db2.gz DDHLRMZGZISLRC-ZOYWYXQUSA-N 0 2 502.589 7.998 50 0 KKAALN Cc1ccc2c(c1)c(-n1cccc1)c1n2C[C@](C)(C(=O)NC2CCC(C)CC2)N(Cc2ccccc2Cl)C1=O ZINC000101579271 554799851 /nfs/dbraw/zinc/79/98/51/554799851.db2.gz FMJJOOJQQLENDV-GHKWNDBASA-N 0 2 543.111 6.503 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc(F)cc2)nn1-c1ccc(F)cc1 ZINC000101582928 554800750 /nfs/dbraw/zinc/80/07/50/554800750.db2.gz LOZOHXPVFPOGSG-UHFFFAOYSA-N 0 2 543.957 7.316 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(C)cc1C ZINC000101582956 554800800 /nfs/dbraw/zinc/80/08/00/554800800.db2.gz HGGDVFGHHZWERD-UHFFFAOYSA-N 0 2 579.100 7.720 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3C)cc2)c(-c2ccccc2F)nn1-c1ccc(C)cc1C ZINC000101582862 554800821 /nfs/dbraw/zinc/80/08/21/554800821.db2.gz MHYRPTYXRSXBHA-UHFFFAOYSA-N 0 2 533.603 7.448 50 0 KKAALN COc1ccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[N@H+]3C=Cc4ccccc4[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1F ZINC000101669945 554823302 /nfs/dbraw/zinc/82/33/02/554823302.db2.gz LMOZLHGQLLMZBV-GGKJBDKJSA-N 0 2 579.027 6.469 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969239 554854599 /nfs/dbraw/zinc/85/45/99/554854599.db2.gz XLGYOYIMKQPLNJ-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101969209 554854620 /nfs/dbraw/zinc/85/46/20/554854620.db2.gz UAIWNNGNGKIUEH-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969327 554854700 /nfs/dbraw/zinc/85/47/00/554854700.db2.gz JBEUIJZXIBZWPM-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969336 554854893 /nfs/dbraw/zinc/85/48/93/554854893.db2.gz BFSGBVDMLFPSNZ-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969450 554855006 /nfs/dbraw/zinc/85/50/06/554855006.db2.gz IMMPRSQPOFUWDA-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969489 554855054 /nfs/dbraw/zinc/85/50/54/554855054.db2.gz MCCMHWJIUNUHHY-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101969647 554855308 /nfs/dbraw/zinc/85/53/08/554855308.db2.gz KQVXJPIFWLDAKN-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969630 554855356 /nfs/dbraw/zinc/85/53/56/554855356.db2.gz DYZFYUWULPZQHX-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969718 554855619 /nfs/dbraw/zinc/85/56/19/554855619.db2.gz UREJJXNRGWLPDH-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969676 554855680 /nfs/dbraw/zinc/85/56/80/554855680.db2.gz LRHVMSMWDIBOJA-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969723 554855686 /nfs/dbraw/zinc/85/56/86/554855686.db2.gz QIPYTPWFLKIGJO-ZCYQVOJMSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969813 554855823 /nfs/dbraw/zinc/85/58/23/554855823.db2.gz GPQQKHLBLRXODM-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969817 554855947 /nfs/dbraw/zinc/85/59/47/554855947.db2.gz GPQQKHLBLRXODM-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969809 554855981 /nfs/dbraw/zinc/85/59/81/554855981.db2.gz GPQQKHLBLRXODM-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969997 554856126 /nfs/dbraw/zinc/85/61/26/554856126.db2.gz YRFHBVJHWHRHLB-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101970004 554856203 /nfs/dbraw/zinc/85/62/03/554856203.db2.gz YRFHBVJHWHRHLB-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101970001 554856296 /nfs/dbraw/zinc/85/62/96/554856296.db2.gz YRFHBVJHWHRHLB-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969946 554856317 /nfs/dbraw/zinc/85/63/17/554856317.db2.gz FEFXKZVJFBJRDL-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000101970159 554856592 /nfs/dbraw/zinc/85/65/92/554856592.db2.gz GQGMJNONMWRHDS-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101970394 554856857 /nfs/dbraw/zinc/85/68/57/554856857.db2.gz SBYVOZUQPMQWGV-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000101970358 554856926 /nfs/dbraw/zinc/85/69/26/554856926.db2.gz REYGPDAXXHNKNK-ZEQRLZLVSA-N 0 2 539.007 6.105 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1F ZINC000101970251 554857025 /nfs/dbraw/zinc/85/70/25/554857025.db2.gz FYKNQZIKFAMLOG-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O ZINC000101970451 554857216 /nfs/dbraw/zinc/85/72/16/554857216.db2.gz WNZUHSUPILMKCA-UPVQGACJSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970561 554857540 /nfs/dbraw/zinc/85/75/40/554857540.db2.gz HTGBTXCGPOYUGU-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000101970757 554857855 /nfs/dbraw/zinc/85/78/55/554857855.db2.gz HMLHMQVCMHXYKQ-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101970824 554857884 /nfs/dbraw/zinc/85/78/84/554857884.db2.gz YGXHXMDXLNXAFO-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970923 554858193 /nfs/dbraw/zinc/85/81/93/554858193.db2.gz JIGNNDKZQCLNME-AZGAKELHSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000101970845 554858212 /nfs/dbraw/zinc/85/82/12/554858212.db2.gz PYDRHTYKOOMQJW-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101971114 554858486 /nfs/dbraw/zinc/85/84/86/554858486.db2.gz ZISBBZZCOXOFLP-XNMGPUDCSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101971242 554858971 /nfs/dbraw/zinc/85/89/71/554858971.db2.gz GCVJHGHIPVSJPA-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101971240 554858978 /nfs/dbraw/zinc/85/89/78/554858978.db2.gz GCVJHGHIPVSJPA-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101971204 554858984 /nfs/dbraw/zinc/85/89/84/554858984.db2.gz ZDBUKUZWTGWBBW-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971724 554859826 /nfs/dbraw/zinc/85/98/26/554859826.db2.gz QDXMUTAPWUSBME-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972312 554860120 /nfs/dbraw/zinc/86/01/20/554860120.db2.gz XDPSRVAQCZFMPU-FTJBHMTQSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972438 554860281 /nfs/dbraw/zinc/86/02/81/554860281.db2.gz CNCLWJWPIKNDLC-DNQXCXABSA-N 0 2 538.551 5.290 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101972374 554860386 /nfs/dbraw/zinc/86/03/86/554860386.db2.gz SDWDXGUDNWHUPA-RPBOFIJWSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972443 554860624 /nfs/dbraw/zinc/86/06/24/554860624.db2.gz UFWDDRBVNKJMGK-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972801 554861214 /nfs/dbraw/zinc/86/12/14/554861214.db2.gz ZVXCKPAFIDYZPR-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972782 554861265 /nfs/dbraw/zinc/86/12/65/554861265.db2.gz CBZNJFSLALCPLU-RPWUZVMVSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972897 554861285 /nfs/dbraw/zinc/86/12/85/554861285.db2.gz IPVZHIXAACNXML-ZEQRLZLVSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972906 554861295 /nfs/dbraw/zinc/86/12/95/554861295.db2.gz IPVZHIXAACNXML-BJKOFHAPSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1F ZINC000101972968 554861604 /nfs/dbraw/zinc/86/16/04/554861604.db2.gz ROTJNFVJCYNRCG-ZEQRLZLVSA-N 0 2 539.007 6.105 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101972995 554861722 /nfs/dbraw/zinc/86/17/22/554861722.db2.gz DXUOVWNBCLQVNN-DHIUTWEWSA-N 0 2 542.970 5.935 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)c1 ZINC000101973201 554861957 /nfs/dbraw/zinc/86/19/57/554861957.db2.gz BQVAQLXYBQXKFE-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN CCCOc1ccccc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)C1c1ccccc1 ZINC000102098678 554880447 /nfs/dbraw/zinc/88/04/47/554880447.db2.gz QMHLBPPEIBQGIS-VHXBLQGFSA-N 0 2 617.745 7.621 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3cc(C)cc(C)c3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102454795 554934064 /nfs/dbraw/zinc/93/40/64/554934064.db2.gz ZMMQIXCLPKGAPN-UHFFFAOYSA-N 0 2 617.152 6.786 50 0 KKAALN COc1cc(Cl)c(C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000102754550 555046314 /nfs/dbraw/zinc/04/63/14/555046314.db2.gz XUHMZHWVWXAJTL-HHHXNRCGSA-N 0 2 566.992 5.803 50 0 KKAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)c2cc1OCC ZINC000102756747 555049793 /nfs/dbraw/zinc/04/97/93/555049793.db2.gz UHACRNXKCHJGFW-UHFFFAOYSA-N 0 2 545.105 5.029 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810749 555074756 /nfs/dbraw/zinc/07/47/56/555074756.db2.gz LFVFZLGGRORNQB-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810653 555074815 /nfs/dbraw/zinc/07/48/15/555074815.db2.gz LVZRSAVRIUJDJA-RPBOFIJWSA-N 0 2 551.043 5.974 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Cl)cc1)C[C@H](C)CC2 ZINC000102929665 555155577 /nfs/dbraw/zinc/15/55/77/555155577.db2.gz XXDZXYWJLIMCBL-OAHLLOKOSA-N 0 2 557.097 6.191 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Br)c(O)c(Br)c1)c1c(=O)oc3ccccc3c1N2 ZINC000102935531 555162874 /nfs/dbraw/zinc/16/28/74/555162874.db2.gz HELWXLWSXLUIQG-OAQYLSRUSA-N 0 2 579.248 6.755 50 0 KKAALN Cc1[nH]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Cl)c1=O)c1ccc(-c2ccccc2)cc1 ZINC000102948758 555172203 /nfs/dbraw/zinc/17/22/03/555172203.db2.gz TYAKEQNLWYJFGW-UHFFFAOYSA-N 0 2 581.503 8.240 50 0 KKAALN COc1cc(/C=C2/C[N@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc(Br)c1O ZINC000102970663 555181395 /nfs/dbraw/zinc/18/13/95/555181395.db2.gz WZABQXFESSGPMO-ODLFYWEKSA-N 0 2 531.406 5.966 50 0 KKAALN COc1cc(/C=C2/C[N@@H+](Cc3ccccc3)Cc3c2nc2ccccc2c3C(=O)[O-])cc(Br)c1O ZINC000102970663 555181397 /nfs/dbraw/zinc/18/13/97/555181397.db2.gz WZABQXFESSGPMO-ODLFYWEKSA-N 0 2 531.406 5.966 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2N2CCCCC2)cc1 ZINC000102972562 555182514 /nfs/dbraw/zinc/18/25/14/555182514.db2.gz WSRMWWQIXIUWQN-UHFFFAOYSA-N 0 2 542.104 5.002 50 0 KKAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)N(C)C3CCCCC3)c1)oc1ccccc12 ZINC000102975159 555184565 /nfs/dbraw/zinc/18/45/65/555184565.db2.gz BCBCWGRSEOEZQH-LJQANCHMSA-N 0 2 564.660 5.732 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2F)sc2c1CC[C@@H](C)C2 ZINC000102975209 555185030 /nfs/dbraw/zinc/18/50/30/555185030.db2.gz DAWVBLPBBQPFSK-CVEARBPZSA-N 0 2 606.669 5.313 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2F)sc2c1CC[C@H](C)C2 ZINC000102975217 555185040 /nfs/dbraw/zinc/18/50/40/555185040.db2.gz DAWVBLPBBQPFSK-HOTGVXAUSA-N 0 2 606.669 5.313 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1Cl ZINC000102998812 555198001 /nfs/dbraw/zinc/19/80/01/555198001.db2.gz RVXPKYGHUKYBIF-UHFFFAOYSA-N 0 2 604.006 6.673 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(Cl)c(S(=O)(=O)Nc4ccccc4OC)c3)c3ccccc3n2)cc1 ZINC000102999686 555199443 /nfs/dbraw/zinc/19/94/43/555199443.db2.gz KJKVNYUVRHETAB-UHFFFAOYSA-N 0 2 574.058 6.626 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cccc(Cl)c3)ccc2OC)cc1Cl ZINC000103133616 555303222 /nfs/dbraw/zinc/30/32/22/555303222.db2.gz BBUUCOGOSACGQU-CQSZACIVSA-N 0 2 583.446 5.004 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000103527348 555429024 /nfs/dbraw/zinc/42/90/24/555429024.db2.gz TZKKNIYAEZJSNX-OVDFTCDZSA-N 0 2 537.040 6.258 50 0 KKAALN CC(C)(C)c1ccc(C(=O)N/C(=C\c2ccco2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000103874492 571368377 /nfs/dbraw/zinc/36/83/77/571368377.db2.gz IUHJOZQOARQNLV-QJOMJCCJSA-N 0 2 550.662 5.244 50 0 KKAALN O=C(COc1ccc2c(c1)oc(=O)cc2C(F)(F)F)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000106098785 571411355 /nfs/dbraw/zinc/41/13/55/571411355.db2.gz CTHKWPKZOPUXDN-BQQUOAEZSA-N 0 2 535.946 5.739 50 0 biogenic KKAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2-n2ccc(=NC(=O)c3ccc(Cl)cc3)cc2)cc1 ZINC000136057817 571449185 /nfs/dbraw/zinc/44/91/85/571449185.db2.gz ZFRLFDKFJWLLBT-UHFFFAOYSA-N 0 2 560.035 5.015 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[NH+]1CCCC1 ZINC000150390865 571473151 /nfs/dbraw/zinc/47/31/51/571473151.db2.gz LIAKPENGWLTLDD-MHZLTWQESA-N 0 2 669.829 5.168 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000150398526 571477230 /nfs/dbraw/zinc/47/72/30/571477230.db2.gz QIGBHZZBZNYMMM-UHFFFAOYSA-N 0 2 720.526 8.215 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OC(=O)c1ccc(Br)cc1 ZINC000150409145 571481346 /nfs/dbraw/zinc/48/13/46/571481346.db2.gz XVMGHSKLQSAGLO-UHFFFAOYSA-N 0 2 635.518 7.248 50 0 KKAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ccc(I)cc1)cc2S(=O)(=O)Nc1ccc(I)cc1 ZINC000150422593 571488404 /nfs/dbraw/zinc/48/84/04/571488404.db2.gz CLMUGVKZVMCNAG-UHFFFAOYSA-N 0 2 731.331 5.216 50 0 KKAALN O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccc(Cl)c(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1 ZINC000150422568 571488505 /nfs/dbraw/zinc/48/85/05/571488505.db2.gz VBQDHVWXJLGJNW-UHFFFAOYSA-N 0 2 808.245 9.664 50 0 KKAALN C[C@]1(c2cc3ccccc3o2)C(=O)N(Cc2cc3c(cc2Br)OCCO3)C(=O)N1Cc1cc2c(cc1Br)OCCO2 ZINC000150441003 571498215 /nfs/dbraw/zinc/49/82/15/571498215.db2.gz WBVNHRRVDPGFPF-PMERELPUSA-N 0 2 684.337 6.380 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150445937 571500936 /nfs/dbraw/zinc/50/09/36/571500936.db2.gz IMLNQZLYCNTCRP-GDLZYMKVSA-N 0 2 711.910 6.195 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150445937 571500937 /nfs/dbraw/zinc/50/09/37/571500937.db2.gz IMLNQZLYCNTCRP-GDLZYMKVSA-N 0 2 711.910 6.195 50 0 KKAALN CCN(CC)S(=O)(=O)c1cccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)c1 ZINC000150446689 571501139 /nfs/dbraw/zinc/50/11/39/571501139.db2.gz QQDJJYJYNGBMRI-UHFFFAOYSA-N 0 2 650.990 5.748 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)N(C)c3c(C)n(C)n(-c4ccccc4)c3=O)c2)ccc1Cl ZINC000150448990 571501662 /nfs/dbraw/zinc/50/16/62/571501662.db2.gz AXPOVBLRHGNPTG-UHFFFAOYSA-N 0 2 696.207 5.025 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)c2)ccc1N1CCOCC1 ZINC000150449540 571501974 /nfs/dbraw/zinc/50/19/74/571501974.db2.gz NRSDHICUWYIPEK-UHFFFAOYSA-N 0 2 691.615 5.693 50 0 KKAALN O=C(Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1N1CCOCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000150449687 571502228 /nfs/dbraw/zinc/50/22/28/571502228.db2.gz SJXGZICDWBFFSY-UHFFFAOYSA-N 0 2 633.173 5.092 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1Cl ZINC000150467962 571508289 /nfs/dbraw/zinc/50/82/89/571508289.db2.gz OUKVMRCQSWVASA-CYBMUJFWSA-N 0 2 651.443 6.023 50 0 KKAALN COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@@H+]4CCCC[C@H]4c4cccnc4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[nH]c2=S)c1 ZINC000150654742 571526491 /nfs/dbraw/zinc/52/64/91/571526491.db2.gz DDDLKIJMGURBAE-HKBQPEDESA-N 0 2 792.940 6.843 50 0 KKAALN COc1cccc(-n2c(O)c(C(c3ccc(OC)c(C[N@H+]4CCCC[C@H]4c4cccnc4)c3)c3c([O-])[nH]c(=S)n(-c4cccc(OC)c4)c3=O)c(=O)[nH]c2=S)c1 ZINC000150654742 571526492 /nfs/dbraw/zinc/52/64/92/571526492.db2.gz DDDLKIJMGURBAE-HKBQPEDESA-N 0 2 792.940 6.843 50 0 KKAALN CCCOc1ccc(N2C(=O)[C@@H]3ON(c4ccccc4)[C@@H](c4sc(=O)n(-c5ccccc5)c4Cl)[C@H]3C2=O)cc1 ZINC000245326507 572232953 /nfs/dbraw/zinc/23/29/53/572232953.db2.gz KYLSEIXLSCTXTH-WXFUMESZSA-N 0 2 562.047 5.392 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245329231 572235547 /nfs/dbraw/zinc/23/55/47/572235547.db2.gz YJUDNCXMAMUTNM-YUAOJYLXSA-N 0 2 589.489 6.695 50 0 KKAALN COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1OCCc1ccc2c(c1)CCO2 ZINC000253412231 572287920 /nfs/dbraw/zinc/28/79/20/572287920.db2.gz QHGWHGIVPAPRJT-DEOSSOPVSA-N 0 2 611.046 6.825 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000253412501 572288029 /nfs/dbraw/zinc/28/80/29/572288029.db2.gz REJMMWSVCGMJTG-QFIPXVFZSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc([C@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)c(OC)c1 ZINC000253412501 572288030 /nfs/dbraw/zinc/28/80/30/572288030.db2.gz REJMMWSVCGMJTG-QFIPXVFZSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000253623877 572301836 /nfs/dbraw/zinc/30/18/36/572301836.db2.gz RRMHHQDSSLGUQE-JOCHJYFZSA-N 0 2 566.610 5.668 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000253623877 572301837 /nfs/dbraw/zinc/30/18/37/572301837.db2.gz RRMHHQDSSLGUQE-JOCHJYFZSA-N 0 2 566.610 5.668 50 0 KKAALN O=C(/C=C\c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)OCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000150649613 1071176458 /nfs/dbraw/zinc/17/64/58/1071176458.db2.gz KJHXMXATBPXNJY-JYRVWZFOSA-N 0 2 685.984 5.171 50 0 KKAALN O=[N+]([O-])c1cc(C=NNc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])ccc1Cl ZINC000254441515 1072855863 /nfs/dbraw/zinc/85/58/63/1072855863.db2.gz UFBAUGYDCHRIFF-UHFFFAOYSA-N 0 2 510.315 5.057 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1 ZINC000254743856 1072875138 /nfs/dbraw/zinc/87/51/38/1072875138.db2.gz MEFMCRBOJRVSJO-UHFFFAOYSA-N 0 2 558.979 5.137 50 0 KKAALN O=[N+]([O-])c1ccc(N=NCc2cc(Br)c(O)c(Br)c2)c(S(=O)(=O)Nc2ccccc2Cl)c1 ZINC000254762087 1072877886 /nfs/dbraw/zinc/87/78/86/1072877886.db2.gz FKJGPXWIFSSCQJ-UHFFFAOYSA-N 0 2 604.664 5.726 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)nn2-c2ccccc2C)cc1 ZINC000001230331 1072890113 /nfs/dbraw/zinc/89/01/13/1072890113.db2.gz SIOWYWMGKDVTQV-UHFFFAOYSA-N 0 2 572.712 6.066 50 0 KKAALN C[C@H](Oc1cc(Cl)c(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000000682319 551524649 /nfs/dbraw/zinc/52/46/49/551524649.db2.gz ZEZGNSKLXAVYCT-JTQLQIEISA-N 0 2 506.820 5.310 50 0 KKAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc21 ZINC000001136872 551616595 /nfs/dbraw/zinc/61/65/95/551616595.db2.gz XJNLOLXQKSKUTQ-UHFFFAOYSA-N 0 2 556.969 5.050 50 0 KKAALN O=C(Nc1ccc(Oc2cccc3cccnc32)c(Cl)c1)c1cc(Cl)cc(Br)c1O ZINC000001954841 551735577 /nfs/dbraw/zinc/73/55/77/551735577.db2.gz BRLVOAXQVHVECZ-UHFFFAOYSA-N 0 2 504.167 7.054 50 0 KKAALN Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002081503 551751488 /nfs/dbraw/zinc/75/14/88/551751488.db2.gz DFCBDFGGTDVUQD-UHFFFAOYSA-N 0 2 509.396 5.466 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccccc1 ZINC000002308307 552090648 /nfs/dbraw/zinc/09/06/48/552090648.db2.gz NXJQGWREYWMNDO-UHFFFAOYSA-N 0 2 548.690 5.717 50 0 KKAALN Cc1ccc(C(C)C)c(Oc2ccccc2NC(=O)c2cc(Br)cc(Br)c2O)c1 ZINC000002323125 552094612 /nfs/dbraw/zinc/09/46/12/552094612.db2.gz ZKIYJUYJMILJGK-UHFFFAOYSA-N 0 2 519.233 7.394 50 0 KKAALN Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(Cl)cc(Br)c2O)c1 ZINC000002323024 552094626 /nfs/dbraw/zinc/09/46/26/552094626.db2.gz SLLAZDAJCIEHJF-UHFFFAOYSA-N 0 2 509.227 7.938 50 0 KKAALN CCOC(=O)c1ccc2nc(N[C@](NC(=O)c3ccc(Cl)cc3Cl)(C(=O)OC)C(F)(F)F)sc2c1 ZINC000002352607 552100248 /nfs/dbraw/zinc/10/02/48/552100248.db2.gz HAVAYMOGLTWHGS-HXUWFJFHSA-N 0 2 550.342 5.053 50 0 KKAALN COc1cc2c(cc1NC(=O)COC(=O)c1ccc(NS(=O)(=O)c3cccs3)cc1)oc1ccccc12 ZINC000002634992 552140815 /nfs/dbraw/zinc/14/08/15/552140815.db2.gz RTLLTIRBYRUQAP-UHFFFAOYSA-N 0 2 536.587 5.252 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1)CC[C@@H](C)C3 ZINC000002781850 552188386 /nfs/dbraw/zinc/18/83/86/552188386.db2.gz JBADGIWLULKYDI-SNVBAGLBSA-N 0 2 521.492 5.004 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1)CC[C@H](C)C3 ZINC000002781849 552188433 /nfs/dbraw/zinc/18/84/33/552188433.db2.gz JBADGIWLULKYDI-JTQLQIEISA-N 0 2 521.492 5.004 50 0 KKAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1cccs1 ZINC000003104276 552288489 /nfs/dbraw/zinc/28/84/89/552288489.db2.gz VDPXTNGGQZWUTC-UHFFFAOYSA-N 0 2 570.968 5.962 50 0 KKAALN O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)Nc2cccc(Br)c2)cc1 ZINC000003112742 552289598 /nfs/dbraw/zinc/28/95/98/552289598.db2.gz YILPQJNMOYQOHA-UHFFFAOYSA-N 0 2 553.219 6.082 50 0 KKAALN Oc1c(Br)cc(-c2cc(Br)c(O)c(Br)c2)cc1Br ZINC000003181434 552300635 /nfs/dbraw/zinc/30/06/35/552300635.db2.gz IEAGIQDVKKVLEI-UHFFFAOYSA-N 0 2 501.794 5.815 50 0 biogenic KKAALN COc1ccc(Oc2c(C)oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 ZINC000003193259 552302661 /nfs/dbraw/zinc/30/26/61/552302661.db2.gz PVKNODMUWFWAPH-QHCPKHFHSA-N 0 2 561.587 5.649 50 0 biogenic KKAALN COc1ccc(Oc2c(C)oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc(=O)c-3c2O)cc1 ZINC000003193259 552302664 /nfs/dbraw/zinc/30/26/64/552302664.db2.gz PVKNODMUWFWAPH-QHCPKHFHSA-N 0 2 561.587 5.649 50 0 biogenic KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(F)c3F)c(Cl)cc2Cl)cc1Cl ZINC000003226179 552312818 /nfs/dbraw/zinc/31/28/18/552312818.db2.gz YJIHVPULVOCXOO-UHFFFAOYSA-N 0 2 569.772 6.134 50 0 KKAALN Cc1ccccc1NC(=O)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2C)c1=O ZINC000003291555 552341040 /nfs/dbraw/zinc/34/10/40/552341040.db2.gz SJPNIDYHFREDBM-UHFFFAOYSA-N 0 2 517.379 5.406 50 0 KKAALN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632216 552397698 /nfs/dbraw/zinc/39/76/98/552397698.db2.gz BYOVEVUAZKQCEU-UHFFFAOYSA-N 0 2 534.357 6.141 50 0 KKAALN O=C(Nc1ccc2c(c1)CCC2)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(Br)c1)c2=O ZINC000003632188 552397762 /nfs/dbraw/zinc/39/77/62/552397762.db2.gz DDZQVDANEGSROF-UHFFFAOYSA-N 0 2 506.425 5.237 50 0 KKAALN O=C(Nc1ccc(-c2nc3ccccc3[nH]2)cc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006017203 552519901 /nfs/dbraw/zinc/51/99/01/552519901.db2.gz JVPYIUGKNZAQCN-UHFFFAOYSA-N 0 2 537.428 6.590 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1cccs1 ZINC000006038715 552520780 /nfs/dbraw/zinc/52/07/80/552520780.db2.gz QGVIRZPKFUEIAN-XMHGGMMESA-N 0 2 589.518 5.178 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1C)C[C@H](C)CC2 ZINC000006115887 552534477 /nfs/dbraw/zinc/53/44/77/552534477.db2.gz VBFXJCSZOKMKMR-MRXNPFEDSA-N 0 2 536.679 5.846 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(F)cc1)C[C@H](C)CC2 ZINC000006115990 552534798 /nfs/dbraw/zinc/53/47/98/552534798.db2.gz UHFUCBQCBODSPA-OAHLLOKOSA-N 0 2 540.642 5.676 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000006142879 552544204 /nfs/dbraw/zinc/54/42/04/552544204.db2.gz GSTUDAFDHQFXPN-UHFFFAOYSA-N 0 2 534.663 5.327 50 0 KKAALN CCn1c2ccccc2c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)cc21 ZINC000006142872 552544268 /nfs/dbraw/zinc/54/42/68/552544268.db2.gz FYNCSXJTPWLPGY-UHFFFAOYSA-N 0 2 507.619 6.610 50 0 KKAALN Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000006144154 552545763 /nfs/dbraw/zinc/54/57/63/552545763.db2.gz TXYIXCICIQDUES-QGOAFFKASA-N 0 2 564.671 5.707 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008385581 552991140 /nfs/dbraw/zinc/99/11/40/552991140.db2.gz PUOQIGNMAKRKRV-UHFFFAOYSA-N 0 2 606.704 6.342 50 0 KKAALN O=S(=O)(Nc1nc2ccc(-c3ccc4nc(NS(=O)(=O)c5ccc(Cl)cc5)oc4c3)cc2o1)c1ccc(Cl)cc1 ZINC000008442275 553043237 /nfs/dbraw/zinc/04/32/37/553043237.db2.gz ZAQRFDWVPWSIIZ-UHFFFAOYSA-N 0 2 615.476 6.544 50 0 KKAALN Oc1c(Br)cc(Br)c([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)c1Br ZINC000008452803 553064687 /nfs/dbraw/zinc/06/46/87/553064687.db2.gz MHZILLYRURMRRT-NRFANRHFSA-N 0 2 685.623 7.981 50 0 KKAALN COC(=O)c1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1 ZINC000008595512 553088933 /nfs/dbraw/zinc/08/89/33/553088933.db2.gz YJUSXTIHESTBMD-QHCPKHFHSA-N 0 2 522.786 6.029 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008595716 553089195 /nfs/dbraw/zinc/08/91/95/553089195.db2.gz VXUSDLOKSZMEIH-MUUNZHRXSA-N 0 2 527.577 5.419 50 0 KKAALN COc1ccc(OC)c([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c1 ZINC000008606337 553098245 /nfs/dbraw/zinc/09/82/45/553098245.db2.gz DPODYPQPTDQRSR-XMMPIXPASA-N 0 2 524.802 6.260 50 0 KKAALN CCN(CC)c1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000008837872 553164427 /nfs/dbraw/zinc/16/44/27/553164427.db2.gz ZYECAJKQZMZMFY-UHFFFAOYSA-N 0 2 507.638 6.112 50 0 KKAALN COc1ccc([C@H]2c3ccc4ccccc4c3Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1OC ZINC000008969268 553195078 /nfs/dbraw/zinc/19/50/78/553195078.db2.gz YDFCQRNVZPGBCS-VWLOTQADSA-N 0 2 520.976 6.901 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(Br)c1 ZINC000008989916 553196862 /nfs/dbraw/zinc/19/68/62/553196862.db2.gz NKLAEJZULWOZKF-UHFFFAOYSA-N 0 2 515.411 6.029 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000009432159 553261286 /nfs/dbraw/zinc/26/12/86/553261286.db2.gz TURBAZZNERXBTP-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000009432174 553261311 /nfs/dbraw/zinc/26/13/11/553261311.db2.gz BSSDRFNMFZSUTC-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000009432158 553261331 /nfs/dbraw/zinc/26/13/31/553261331.db2.gz TURBAZZNERXBTP-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000009432152 553261386 /nfs/dbraw/zinc/26/13/86/553261386.db2.gz XLHUGCIKYZNQDF-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009432162 553261397 /nfs/dbraw/zinc/26/13/97/553261397.db2.gz VELHCAJHHHCWLD-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432179 553261579 /nfs/dbraw/zinc/26/15/79/553261579.db2.gz PBQZUEMBZMLVIP-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000009432182 553261588 /nfs/dbraw/zinc/26/15/88/553261588.db2.gz NDDVSRLUCJHLGS-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000009432207 553261662 /nfs/dbraw/zinc/26/16/62/553261662.db2.gz VGCWLYRJLYVDIN-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432213 553261960 /nfs/dbraw/zinc/26/19/60/553261960.db2.gz ZWHPNWDDSDDYRV-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000009432227 553261972 /nfs/dbraw/zinc/26/19/72/553261972.db2.gz JBSIVDFEKBINSF-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000009432270 553262128 /nfs/dbraw/zinc/26/21/28/553262128.db2.gz CEABVFOEOKXODR-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432254 553262156 /nfs/dbraw/zinc/26/21/56/553262156.db2.gz INMHOLSOUSTYBB-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432295 553262363 /nfs/dbraw/zinc/26/23/63/553262363.db2.gz LVWKWKAJSMWLEI-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1 ZINC000009432309 553262422 /nfs/dbraw/zinc/26/24/22/553262422.db2.gz XPCHFEWGWAJSTF-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)cc1 ZINC000009597257 553283566 /nfs/dbraw/zinc/28/35/66/553283566.db2.gz VJAPDTLSTWSHGJ-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN CCOc1ccc([C@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)cc1 ZINC000009679070 553296074 /nfs/dbraw/zinc/29/60/74/553296074.db2.gz RJAHTVIAGVTSFE-VWLOTQADSA-N 0 2 504.384 5.996 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679443 553296364 /nfs/dbraw/zinc/29/63/64/553296364.db2.gz UUBKIFNNWCKQEV-MUUNZHRXSA-N 0 2 527.577 5.506 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000009892677 553315311 /nfs/dbraw/zinc/31/53/11/553315311.db2.gz BDKRVWMMKBTCLH-UHFFFAOYSA-N 0 2 500.954 5.214 50 0 KKAALN COc1ccc2ccccc2c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000009925871 553316920 /nfs/dbraw/zinc/31/69/20/553316920.db2.gz PYSNBJQOQBBIOH-UHFFFAOYSA-N 0 2 516.601 6.428 50 0 KKAALN CCc1cccc(C)c1NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012589765 553400222 /nfs/dbraw/zinc/40/02/22/553400222.db2.gz YTXINPUKMIEKAF-UHFFFAOYSA-N 0 2 521.422 5.461 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc4ccccc4c3)ccc2Cl)c(C)c1 ZINC000012625684 553404986 /nfs/dbraw/zinc/40/49/86/553404986.db2.gz WMIUEPQPERUFHE-UHFFFAOYSA-N 0 2 501.029 5.712 50 0 KKAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3ccccc3Cl)C2=O)c1 ZINC000016534183 553567547 /nfs/dbraw/zinc/56/75/47/553567547.db2.gz CVDJZOIMLOAISR-IWIPYMOSSA-N 0 2 514.969 5.308 50 0 KKAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3ccccc3Cl)C2=O)c1 ZINC000016534183 553567549 /nfs/dbraw/zinc/56/75/49/553567549.db2.gz CVDJZOIMLOAISR-IWIPYMOSSA-N 0 2 514.969 5.308 50 0 KKAALN O=C1N[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016734228 553578529 /nfs/dbraw/zinc/57/85/29/553578529.db2.gz FOUTVWKATLFSRS-MDZRGWNJSA-N 0 2 504.408 5.131 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000020134992 553593200 /nfs/dbraw/zinc/59/32/00/553593200.db2.gz SHJASDJNRCZYIE-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN O=C([O-])[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000071788094 553637491 /nfs/dbraw/zinc/63/74/91/553637491.db2.gz XXMYDXUIZKNHDT-DIPNUNPCSA-N 0 2 619.721 7.258 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490504 553660355 /nfs/dbraw/zinc/66/03/55/553660355.db2.gz DIARCSKNTKSRMF-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490518 553660409 /nfs/dbraw/zinc/66/04/09/553660409.db2.gz JZXNGQCCHVHDFK-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490546 553660642 /nfs/dbraw/zinc/66/06/42/553660642.db2.gz SEPNIRJRMNYOTF-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490536 553660783 /nfs/dbraw/zinc/66/07/83/553660783.db2.gz NXLSZPDVDTUEMK-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490592 553661130 /nfs/dbraw/zinc/66/11/30/553661130.db2.gz SFROHCJSYFUVCY-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000020490668 553661465 /nfs/dbraw/zinc/66/14/65/553661465.db2.gz GMSBZAXTEGUXJC-PKTZIBPZSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020490692 553661609 /nfs/dbraw/zinc/66/16/09/553661609.db2.gz QFHNDUXDOSABRO-RPBOFIJWSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490688 553661732 /nfs/dbraw/zinc/66/17/32/553661732.db2.gz JPCYLEYOLHUXDK-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490777 553661970 /nfs/dbraw/zinc/66/19/70/553661970.db2.gz UEPYKASWMPPSOD-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020490743 553662009 /nfs/dbraw/zinc/66/20/09/553662009.db2.gz YQRQUBLMJMPKLT-GOTSBHOMSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490889 553662862 /nfs/dbraw/zinc/66/28/62/553662862.db2.gz PMGOROWVTCHDKS-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490905 553663242 /nfs/dbraw/zinc/66/32/42/553663242.db2.gz QNNTUXFSZAQWNF-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490942 553663291 /nfs/dbraw/zinc/66/32/91/553663291.db2.gz BQZYKZSAQAERAD-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020491006 553663701 /nfs/dbraw/zinc/66/37/01/553663701.db2.gz YBFNYKWBWBMTPN-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000020491175 553664340 /nfs/dbraw/zinc/66/43/40/553664340.db2.gz YMDKYNSIBWCEDO-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491270 553664700 /nfs/dbraw/zinc/66/47/00/553664700.db2.gz AIOLWGDDVBJHAS-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491274 553664721 /nfs/dbraw/zinc/66/47/21/553664721.db2.gz AIOLWGDDVBJHAS-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491268 553664845 /nfs/dbraw/zinc/66/48/45/553664845.db2.gz LDPVOHJZQGZXCF-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491408 553665265 /nfs/dbraw/zinc/66/52/65/553665265.db2.gz PMYYDFJUWLWKIW-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020849976 553699412 /nfs/dbraw/zinc/69/94/12/553699412.db2.gz VPUNHHDTKNXPIA-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000020903606 553701555 /nfs/dbraw/zinc/70/15/55/553701555.db2.gz ZPYLKQAXITUTBB-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000020903610 553701582 /nfs/dbraw/zinc/70/15/82/553701582.db2.gz ZPYLKQAXITUTBB-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c(C)c1 ZINC000020903651 553701834 /nfs/dbraw/zinc/70/18/34/553701834.db2.gz BUROTVNHWWEMOV-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903662 553701859 /nfs/dbraw/zinc/70/18/59/553701859.db2.gz ODFYAKRZXCGTSE-XZOQPEGZSA-N 0 2 508.525 5.282 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000020903748 553702295 /nfs/dbraw/zinc/70/22/95/553702295.db2.gz ZBFFXJTUQSIJNZ-AHWVRZQESA-N 0 2 512.635 5.436 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903817 553702592 /nfs/dbraw/zinc/70/25/92/553702592.db2.gz OAGSRGVJQKZFMG-DQEYMECFSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000020903807 553702646 /nfs/dbraw/zinc/70/26/46/553702646.db2.gz SGEPEDFJPZLHSC-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903778 553702694 /nfs/dbraw/zinc/70/26/94/553702694.db2.gz SHEDTCSKSZTLTC-JWQCQUIFSA-N 0 2 500.599 5.566 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000020903937 553702913 /nfs/dbraw/zinc/70/29/13/553702913.db2.gz AHJCWDQZPSDSKE-RBBKRZOGSA-N 0 2 509.056 5.888 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903962 553702992 /nfs/dbraw/zinc/70/29/92/553702992.db2.gz MNKXAFWYIFSSDZ-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020903966 553702999 /nfs/dbraw/zinc/70/29/99/553702999.db2.gz MXBYVFRZOLVLRC-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903995 553703188 /nfs/dbraw/zinc/70/31/88/553703188.db2.gz BYOWRYZAYRGSKB-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904038 553703217 /nfs/dbraw/zinc/70/32/17/553703217.db2.gz HQDPVZJFJHJVEA-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN CCc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904048 553703743 /nfs/dbraw/zinc/70/37/43/553703743.db2.gz XLLBTVBWQGMWMW-LOSJGSFVSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(C(=O)[O-])cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000021548909 553712559 /nfs/dbraw/zinc/71/25/59/553712559.db2.gz XLLVLDQMNNIZKX-LJAQVGFWSA-N 0 2 511.585 6.496 50 0 KKAALN COC(=O)C[C@@H](c1coc2ccc(Cl)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115186 553725636 /nfs/dbraw/zinc/72/56/36/553725636.db2.gz JRAZFLUTTVOOOC-SFHVURJKSA-N 0 2 518.905 5.326 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OC(C)C)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116239 553726765 /nfs/dbraw/zinc/72/67/65/553726765.db2.gz HQEROINPMXLZCG-NRFANRHFSA-N 0 2 504.535 5.362 50 0 biogenic KKAALN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000022790671 553750608 /nfs/dbraw/zinc/75/06/08/553750608.db2.gz ZTAMFMMZHULSBR-PXJZQJOASA-N 0 2 518.057 5.168 50 0 KKAALN COc1ccc(-n2c(COc3ccc(C)cc3)nnc2SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000097958442 553854400 /nfs/dbraw/zinc/85/44/00/553854400.db2.gz RRWORIZWSKYKJS-UHFFFAOYSA-N 0 2 645.767 5.102 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357630 553949780 /nfs/dbraw/zinc/94/97/80/553949780.db2.gz PEKCLHBZMYJWHX-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000033357635 553949789 /nfs/dbraw/zinc/94/97/89/553949789.db2.gz RVTUWLRLFOIAMS-RPWUZVMVSA-N 0 2 563.477 5.636 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(CC)cc3)=NC2=O)cc1 ZINC000033357693 553950407 /nfs/dbraw/zinc/95/04/07/553950407.db2.gz RXLTZJWIMYHFFZ-SVBPBHIXSA-N 0 2 554.672 5.604 50 0 KKAALN COC(=O)C[C@@H](c1cc(Br)cc2c1OCOC2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971903 553963827 /nfs/dbraw/zinc/96/38/27/553963827.db2.gz XXDFEOGMWUHMAX-IBGZPJMESA-N 0 2 553.361 5.195 50 0 biogenic KKAALN COC(=O)C[C@H](c1cc(Br)cc2c1OCOC2)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971904 553963950 /nfs/dbraw/zinc/96/39/50/553963950.db2.gz XXDFEOGMWUHMAX-LJQANCHMSA-N 0 2 553.361 5.195 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972061 553965832 /nfs/dbraw/zinc/96/58/32/553965832.db2.gz AWPFXFXZBNXLCC-SANMLTNESA-N 0 2 609.631 6.112 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OC)c(COc2ccc(NC(C)=O)cc2)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972061 553965835 /nfs/dbraw/zinc/96/58/35/553965835.db2.gz AWPFXFXZBNXLCC-SANMLTNESA-N 0 2 609.631 6.112 50 0 biogenic KKAALN O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000097982875 554005593 /nfs/dbraw/zinc/00/55/93/554005593.db2.gz QUEXNCMXCNGORY-UHFFFAOYSA-N 0 2 588.922 5.484 50 0 KKAALN O=C(c1ccco1)N1CCN([C@@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992550 554030821 /nfs/dbraw/zinc/03/08/21/554030821.db2.gz JNTXCAHSYPQGCD-IBGZPJMESA-N 0 2 544.420 5.204 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1cc(Cl)cc(I)c1O ZINC000097996956 554038904 /nfs/dbraw/zinc/03/89/04/554038904.db2.gz QQWZLQKWCYMTRO-UHFFFAOYSA-N 0 2 629.075 8.264 50 0 KKAALN COc1ccc(N2C(=O)C(c3c(=O)n(-c4ccc(Cl)cc4)[nH]c3C(C)C)=C(N3CCC(C)CC3)C2=O)cc1OC ZINC000098012489 554091203 /nfs/dbraw/zinc/09/12/03/554091203.db2.gz KGONCFXFCCRKKY-UHFFFAOYSA-N 0 2 565.070 5.388 50 0 KKAALN Cc1nn(-c2ccc(Br)cc2)c2nc(-c3ccc(OCc4ccc(F)cc4)cc3)cc(C(F)(F)F)c12 ZINC000098044700 554129214 /nfs/dbraw/zinc/12/92/14/554129214.db2.gz XIYVVDJCVRXGLU-UHFFFAOYSA-N 0 2 556.357 7.895 50 0 KKAALN O=c1c2ccccc2nc(SCc2cc3c(cc2CSc2nc4ccccc4c(=O)n2-c2ccccc2)OCO3)n1-c1ccccc1 ZINC000098044641 554129221 /nfs/dbraw/zinc/12/92/21/554129221.db2.gz SYSNUZSCJUVEPX-UHFFFAOYSA-N 0 2 654.773 7.398 50 0 KKAALN O=C1C(O)=C(S(=O)(=O)c2ccc(Cl)cc2)[C@@H](c2ccc(Br)cc2)N1c1nnc(SCc2ccccc2F)s1 ZINC000098047909 554157423 /nfs/dbraw/zinc/15/74/23/554157423.db2.gz XESPKLUUGSCLAB-HXUWFJFHSA-N 0 2 652.976 6.717 50 0 KKAALN Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000098047912 554157608 /nfs/dbraw/zinc/15/76/08/554157608.db2.gz WJEUFYRFPANBPZ-FQEVSTJZSA-N 0 2 531.442 6.243 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1Cl ZINC000100168083 554237678 /nfs/dbraw/zinc/23/76/78/554237678.db2.gz CJHKTCAIICVPEL-UHFFFAOYSA-N 0 2 531.436 6.118 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccccc3Cl)c2)ccc1Cl ZINC000049626710 554324127 /nfs/dbraw/zinc/32/41/27/554324127.db2.gz WVEVJCOOBQKEKI-UHFFFAOYSA-N 0 2 691.615 5.693 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000059103199 554379015 /nfs/dbraw/zinc/37/90/15/554379015.db2.gz HGDSLBSWBOTYSC-SANMLTNESA-N 0 2 546.421 6.164 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535573 554412016 /nfs/dbraw/zinc/41/20/16/554412016.db2.gz RKMCCXCTCNYJFO-ZCYQVOJMSA-N 0 2 505.405 6.364 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C(F)(F)F)cc1 ZINC000100617213 554432941 /nfs/dbraw/zinc/43/29/41/554432941.db2.gz FHAFVQWFDMMZLM-UHFFFAOYSA-N 0 2 504.512 6.285 50 0 KKAALN CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000100982814 554547915 /nfs/dbraw/zinc/54/79/15/554547915.db2.gz JWVLJHMKVOZWMC-LHEWISCISA-N 0 2 633.748 7.600 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000101289570 554707159 /nfs/dbraw/zinc/70/71/59/554707159.db2.gz FIQXLMRBKZELMK-ZEQKJWHPSA-N 0 2 528.634 5.190 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290200 554707742 /nfs/dbraw/zinc/70/77/42/554707742.db2.gz CMUFZOYIKSPTBS-UIOOFZCWSA-N 0 2 547.080 6.225 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101290758 554708076 /nfs/dbraw/zinc/70/80/76/554708076.db2.gz LOOSGHXXNYMLLR-CLJLJLNGSA-N 0 2 530.625 5.711 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101290951 554708294 /nfs/dbraw/zinc/70/82/94/554708294.db2.gz MFDPVEJGEFMURZ-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1F ZINC000101291680 554708668 /nfs/dbraw/zinc/70/86/68/554708668.db2.gz MIIOEIUEMQKQSP-RPWUZVMVSA-N 0 2 539.007 6.105 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101291720 554708796 /nfs/dbraw/zinc/70/87/96/554708796.db2.gz VQVIDJQLNDFBRO-RPBOFIJWSA-N 0 2 551.043 6.056 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1OC ZINC000101292922 554709568 /nfs/dbraw/zinc/70/95/68/554709568.db2.gz VQSAHIXOYIKBJM-IGKIAQTJSA-N 0 2 560.651 5.638 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293354 554709881 /nfs/dbraw/zinc/70/98/81/554709881.db2.gz LRWJQLXTKOEIOI-IGKIAQTJSA-N 0 2 542.661 5.499 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000101293387 554710162 /nfs/dbraw/zinc/71/01/62/554710162.db2.gz AXYCOIVCORFPAX-ZEQRLZLVSA-N 0 2 547.478 5.935 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101294260 554711121 /nfs/dbraw/zinc/71/11/21/554711121.db2.gz PHDUETBORYNFOJ-CLJLJLNGSA-N 0 2 563.079 5.925 50 0 KKAALN COCCCN1C(=S)NC2c3cc(Cl)cc(Cl)c3OC1(C)C2C(=O)Nc1ccc(C)cc1C ZINC000101353140 554738733 /nfs/dbraw/zinc/73/87/33/554738733.db2.gz BUAKBUREXQMIFM-SKPFHBQLSA-N 0 2 508.471 5.241 50 0 KKAALN COc1ccc(C(NCCc2c(C)[nH]c3ccc(OC)cc32)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000101380800 554747993 /nfs/dbraw/zinc/74/79/93/554747993.db2.gz ISPFUOPTGYVODZ-CYYJNZCTSA-N 0 2 603.473 5.082 50 0 KKAALN Cc1ccc(N2CCN(C(=O)c3cccc(N4C(=O)NC5CC4(C)Oc4ccc(C)cc45)c3)CC2)c(C)c1 ZINC000101380703 554748086 /nfs/dbraw/zinc/74/80/86/554748086.db2.gz FSXWSDVRMPFNAB-SUYBVONHSA-N 0 2 510.638 5.344 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)nnc2-c2ccccc2)cc1 ZINC000101401777 554760179 /nfs/dbraw/zinc/76/01/79/554760179.db2.gz LPEFSTRTDMXSFQ-UHFFFAOYSA-N 0 2 592.728 5.321 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405189 554761518 /nfs/dbraw/zinc/76/15/18/554761518.db2.gz CEVZXEDPGQZFPT-UHFFFAOYSA-N 0 2 543.874 6.480 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2cccc(C)c2)cc1 ZINC000101443693 554773779 /nfs/dbraw/zinc/77/37/79/554773779.db2.gz BBJSHFSWPBBLPZ-UHFFFAOYSA-N 0 2 556.666 7.154 50 0 KKAALN CC(C)Oc1ccc(CN2C(=O)c3c(-n4cccc4)c4cc(F)ccc4n3C[C@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000101579437 554799820 /nfs/dbraw/zinc/79/98/20/554799820.db2.gz JFXSBCJTCQORPW-UUWRZZSWSA-N 0 2 570.709 6.612 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2cccc(C)c2)nn1-c1ccc(F)cc1 ZINC000101582740 554800862 /nfs/dbraw/zinc/80/08/62/554800862.db2.gz CYPQSBIZOXWRAO-UHFFFAOYSA-N 0 2 523.539 6.971 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969342 554854798 /nfs/dbraw/zinc/85/47/98/554854798.db2.gz BFSGBVDMLFPSNZ-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969294 554854816 /nfs/dbraw/zinc/85/48/16/554854816.db2.gz GIXXUUBSDCOMCP-AOYPEHQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969433 554855049 /nfs/dbraw/zinc/85/50/49/554855049.db2.gz PDHYTTLTUYPLOP-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969608 554855317 /nfs/dbraw/zinc/85/53/17/554855317.db2.gz RQFARRUFUCJHBJ-ILBGXUMGSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101969515 554855401 /nfs/dbraw/zinc/85/54/01/554855401.db2.gz DYJCJNKNADSXFE-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969735 554855597 /nfs/dbraw/zinc/85/55/97/554855597.db2.gz QIPYTPWFLKIGJO-ILBGXUMGSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969683 554855642 /nfs/dbraw/zinc/85/56/42/554855642.db2.gz LRHVMSMWDIBOJA-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969792 554855677 /nfs/dbraw/zinc/85/56/77/554855677.db2.gz UFFRIQSKMCZCFW-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969876 554855966 /nfs/dbraw/zinc/85/59/66/554855966.db2.gz LENJIMNNGGNCAF-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969934 554856237 /nfs/dbraw/zinc/85/62/37/554856237.db2.gz MKMMWOGSAGNWCA-SXOMAYOGSA-N 0 2 542.661 5.499 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000101970169 554856481 /nfs/dbraw/zinc/85/64/81/554856481.db2.gz GQGMJNONMWRHDS-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101970030 554856504 /nfs/dbraw/zinc/85/65/04/554856504.db2.gz DQNIRWDQVVDXFW-AZGAKELHSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101970402 554856868 /nfs/dbraw/zinc/85/68/68/554856868.db2.gz SBYVOZUQPMQWGV-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1F ZINC000101970262 554856934 /nfs/dbraw/zinc/85/69/34/554856934.db2.gz FYKNQZIKFAMLOG-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970378 554856945 /nfs/dbraw/zinc/85/69/45/554856945.db2.gz FBVZQYQROFJTOC-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1C ZINC000101970418 554857134 /nfs/dbraw/zinc/85/71/34/554857134.db2.gz MHEGWZIVQWGGHK-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1cccc(F)c1 ZINC000101970469 554857271 /nfs/dbraw/zinc/85/72/71/554857271.db2.gz JBBNWDOUANRZKM-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O ZINC000101970448 554857339 /nfs/dbraw/zinc/85/73/39/554857339.db2.gz WNZUHSUPILMKCA-LADGPHEKSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970478 554857367 /nfs/dbraw/zinc/85/73/67/554857367.db2.gz VQZJXGYKSJXBQI-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101970698 554857743 /nfs/dbraw/zinc/85/77/43/554857743.db2.gz DETMRDDZLJAFTE-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000101970883 554858251 /nfs/dbraw/zinc/85/82/51/554858251.db2.gz MJJOVMOOBUGYJL-ZEQRLZLVSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970906 554858354 /nfs/dbraw/zinc/85/83/54/554858354.db2.gz VBSIOQWTDPIAIE-AZGAKELHSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000101970838 554858386 /nfs/dbraw/zinc/85/83/86/554858386.db2.gz PYDRHTYKOOMQJW-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101971462 554859275 /nfs/dbraw/zinc/85/92/75/554859275.db2.gz SJHNQVJVEUYNMI-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101971407 554859321 /nfs/dbraw/zinc/85/93/21/554859321.db2.gz NKJJVHHGTYEZFD-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101971661 554859553 /nfs/dbraw/zinc/85/95/53/554859553.db2.gz PJNQTXWOWDZIQB-AHWVRZQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101971650 554859599 /nfs/dbraw/zinc/85/95/99/554859599.db2.gz IVUCVDPPGUASIB-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971713 554859774 /nfs/dbraw/zinc/85/97/74/554859774.db2.gz GRHTXGKVZHIUPM-UIOOFZCWSA-N 0 2 528.634 5.272 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971708 554859816 /nfs/dbraw/zinc/85/98/16/554859816.db2.gz GRHTXGKVZHIUPM-IZZNHLLZSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101972261 554860072 /nfs/dbraw/zinc/86/00/72/554860072.db2.gz ZMLAWWTYZRTLGN-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972289 554860126 /nfs/dbraw/zinc/86/01/26/554860126.db2.gz UGQZBGRTUUDXMX-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972414 554860307 /nfs/dbraw/zinc/86/03/07/554860307.db2.gz KQJYWWKMNQCTHH-JWQCQUIFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972401 554860376 /nfs/dbraw/zinc/86/03/76/554860376.db2.gz KQJYWWKMNQCTHH-LOSJGSFVSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972452 554860556 /nfs/dbraw/zinc/86/05/56/554860556.db2.gz UFWDDRBVNKJMGK-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972464 554860605 /nfs/dbraw/zinc/86/06/05/554860605.db2.gz GWNNUHUHDXVZIW-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101972652 554861046 /nfs/dbraw/zinc/86/10/46/554861046.db2.gz MAJOGCJQXBKICW-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972777 554861225 /nfs/dbraw/zinc/86/12/25/554861225.db2.gz CBZNJFSLALCPLU-ZEQRLZLVSA-N 0 2 522.552 5.590 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973229 554861919 /nfs/dbraw/zinc/86/19/19/554861919.db2.gz IETPDRQVNPKEQU-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973222 554861967 /nfs/dbraw/zinc/86/19/67/554861967.db2.gz IETPDRQVNPKEQU-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973349 554862338 /nfs/dbraw/zinc/86/23/38/554862338.db2.gz ZPWNBXUPACDXMT-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101973569 554862589 /nfs/dbraw/zinc/86/25/89/554862589.db2.gz VCYODCHUTWZXRL-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN CC(C)CNC(=O)c1cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc2n1Cc1ccc(F)cc1 ZINC000102144664 554889027 /nfs/dbraw/zinc/88/90/27/554889027.db2.gz RZUMIOWILHUTSC-UHFFFAOYSA-N 0 2 565.714 7.759 50 0 KKAALN COc1cccc(C(=O)N2CCN(C[C@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102143901 554889038 /nfs/dbraw/zinc/88/90/38/554889038.db2.gz YAQBSYMRBSOFAS-SANMLTNESA-N 0 2 532.990 6.083 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 ZINC000102546992 554959616 /nfs/dbraw/zinc/95/96/16/554959616.db2.gz YXBONIGPADEYHY-UHFFFAOYSA-N 0 2 611.529 8.152 50 0 KKAALN Cc1nn(-c2ccccc2)c(Oc2ccccc2)c1[C@H](c1[nH]n(-c2ccccc2)c(=O)c1C)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000102694694 555009783 /nfs/dbraw/zinc/00/97/83/555009783.db2.gz BMSUETPYNCWBPY-MGBGTMOVSA-N 0 2 608.702 7.553 50 0 KKAALN O=C(Cc1ccc(F)cc1)OCc1cc(=O)oc2cc(OCc3cc(=O)oc4cc(O)c(Cl)cc34)c(Cl)cc12 ZINC000102806699 555073276 /nfs/dbraw/zinc/07/32/76/555073276.db2.gz XKWSBCLMKKZVKC-UHFFFAOYSA-N 0 2 571.340 5.916 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000102810949 555074694 /nfs/dbraw/zinc/07/46/94/555074694.db2.gz FFPFTWNYRGBWPC-FTJBHMTQSA-N 0 2 547.080 6.225 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc(OC)c1 ZINC000102810983 555074746 /nfs/dbraw/zinc/07/47/46/555074746.db2.gz ZRLNGDSPGUQMEA-UIOOFZCWSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccc6ccccc6c5O)nc4c32)cc1 ZINC000102884019 555112604 /nfs/dbraw/zinc/11/26/04/555112604.db2.gz WEIMJCRLMAMEIH-MHZLTWQESA-N 0 2 552.594 6.439 50 0 KKAALN COc1ccc(NC(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(Br)cc3)cc2)cc1 ZINC000102923396 555147826 /nfs/dbraw/zinc/14/78/26/555147826.db2.gz LPGFUDSPFQCTNI-UHFFFAOYSA-N 0 2 604.486 6.198 50 0 KKAALN Cc1[nH]n(-c2ccccc2Cl)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2Cl)c1=O)c1ccc(C(C)C)cc1 ZINC000102948760 555172225 /nfs/dbraw/zinc/17/22/25/555172225.db2.gz DIXGZKDQNMYOHZ-UHFFFAOYSA-N 0 2 547.486 7.696 50 0 KKAALN Cc1cccc([C@@H]2c3cc(OCc4nc(C(=O)NCc5ccccn5)cs4)ccc3CCN2C(=O)C2CC2)c1 ZINC000102977681 555186831 /nfs/dbraw/zinc/18/68/31/555186831.db2.gz JVBOMLTYCDHHBY-GDLZYMKVSA-N 0 2 538.673 5.240 50 0 KKAALN COc1cccc(-c2nnc(NC(=O)[C@@H]3CCCN3C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)s2)c1 ZINC000102977511 555186864 /nfs/dbraw/zinc/18/68/64/555186864.db2.gz JFGFOXKVFFUZMX-KRWDZBQOSA-N 0 2 544.477 5.495 50 0 KKAALN Cc1cccc([C@H]2c3cc(OCc4nc(C(=O)NCc5ccccn5)cs4)ccc3CCN2C(=O)C2CC2)c1 ZINC000102977684 555186887 /nfs/dbraw/zinc/18/68/87/555186887.db2.gz JVBOMLTYCDHHBY-LJAQVGFWSA-N 0 2 538.673 5.240 50 0 KKAALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 ZINC000103077604 555256350 /nfs/dbraw/zinc/25/63/50/555256350.db2.gz BNCJWRXJZLBUPK-ZDUSSCGKSA-N 0 2 582.512 6.163 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2c(Cl)cccc2Cl)cc1 ZINC000104003353 571370985 /nfs/dbraw/zinc/37/09/85/571370985.db2.gz TUPUSDYGTGJOAO-UHFFFAOYSA-N 0 2 611.529 8.152 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1 ZINC000105231212 571392378 /nfs/dbraw/zinc/39/23/78/571392378.db2.gz KNVZNHGKTXLJQT-UHFFFAOYSA-N 0 2 533.488 5.347 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1 ZINC000107936535 571421789 /nfs/dbraw/zinc/42/17/89/571421789.db2.gz NGLQIOFVLWATFD-SSLSWHBASA-N 0 2 572.731 7.100 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1 ZINC000107936531 571421791 /nfs/dbraw/zinc/42/17/91/571421791.db2.gz NGLQIOFVLWATFD-HXVQJGFHSA-N 0 2 572.731 7.100 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1c(Cl)ccc2ccccc21)c1cc(Br)cc(Br)c1O ZINC000136643951 571449689 /nfs/dbraw/zinc/44/96/89/571449689.db2.gz XCFIIRFVCXYLLJ-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN CC[C@@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000150348314 571461136 /nfs/dbraw/zinc/46/11/36/571461136.db2.gz NFASIYHGQJSDJJ-RNOQYBQRSA-N 0 2 656.830 5.309 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Br)cc2Br)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000150390240 571472508 /nfs/dbraw/zinc/47/25/08/571472508.db2.gz HWIPWIVEYBKFDM-UHFFFAOYSA-N 0 2 749.362 7.824 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Br)cc2Br)cc1)c1cc(I)cc(I)c1O ZINC000150390342 571472583 /nfs/dbraw/zinc/47/25/83/571472583.db2.gz COLJGFWUIPHGJF-UHFFFAOYSA-N 0 2 714.917 7.171 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[NH+]1CCCCC1 ZINC000150390773 571472926 /nfs/dbraw/zinc/47/29/26/571472926.db2.gz PILFEMYXZKKSMR-SANMLTNESA-N 0 2 655.802 5.728 50 0 KKAALN CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)N[C@@H](C)c1ccccc1 ZINC000150390897 571473190 /nfs/dbraw/zinc/47/31/90/571473190.db2.gz QJOAVJWTWWZDQF-NWDGAFQWSA-N 0 2 675.086 5.652 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Br)c3ccccc23)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000150405739 571479428 /nfs/dbraw/zinc/47/94/28/571479428.db2.gz DLCNTOVQZUHADW-UHFFFAOYSA-N 0 2 720.526 8.215 50 0 KKAALN CCOC(=O)c1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c2)sc2c1CCCC2 ZINC000150414635 571485106 /nfs/dbraw/zinc/48/51/06/571485106.db2.gz AFDYQUQSCQNMJU-UHFFFAOYSA-N 0 2 770.351 7.879 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000150419636 571487210 /nfs/dbraw/zinc/48/72/10/571487210.db2.gz KIRKUGCORYEVTA-DEOSSOPVSA-N 0 2 632.767 7.289 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Br)cc2)cc1 ZINC000150427930 571491804 /nfs/dbraw/zinc/49/18/04/571491804.db2.gz FLVIAIAZXJDJEH-UHFFFAOYSA-N 0 2 635.518 7.248 50 0 KKAALN CCCCc1ccc(-n2c3nc4ccccc4nc3c(S(=O)(=O)c3ccc(C)cc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000150432376 571494085 /nfs/dbraw/zinc/49/40/85/571494085.db2.gz LBVDAHWCMPDSSW-UHFFFAOYSA-N 0 2 645.206 7.512 50 0 KKAALN O=C(c1ccc(Cl)cc1)N1N=C(c2c(=O)[nH]c3ccc(Br)cc3c2-c2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000150440828 571498174 /nfs/dbraw/zinc/49/81/74/571498174.db2.gz VZVVJJSRQOSYKU-MHZLTWQESA-N 0 2 661.781 8.777 50 0 KKAALN C[C@@]1(c2cc3ccccc3o2)C(=O)N(Cc2cc3c(cc2Br)OCCO3)C(=O)N1Cc1cc2c(cc1Br)OCCO2 ZINC000150441008 571498176 /nfs/dbraw/zinc/49/81/76/571498176.db2.gz WBVNHRRVDPGFPF-SSEXGKCCSA-N 0 2 684.337 6.380 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[NH+]1CCCCC1 ZINC000150441996 571498792 /nfs/dbraw/zinc/49/87/92/571498792.db2.gz KNKIGBXISNRJQT-SANMLTNESA-N 0 2 724.692 7.035 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150449368 571501980 /nfs/dbraw/zinc/50/19/80/571501980.db2.gz KRFQUBAXBXCNAE-VTIYRKAUSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150451632 571502991 /nfs/dbraw/zinc/50/29/91/571502991.db2.gz KEBIBSSDDGZMSF-IGYGKHONSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150451632 571502992 /nfs/dbraw/zinc/50/29/92/571502992.db2.gz KEBIBSSDDGZMSF-IGYGKHONSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[NH+]1CCCC1 ZINC000150453836 571503796 /nfs/dbraw/zinc/50/37/96/571503796.db2.gz LNAHXWRTBFVNPE-RUZDIDTESA-N 0 2 677.755 5.616 50 0 KKAALN COc1ccccc1CNC(=O)CC[C@H]1C[N@H+](Cc2cccc(Cl)c2)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1 ZINC000299761431 572135108 /nfs/dbraw/zinc/13/51/08/572135108.db2.gz WNHJFSMZSJSLIV-MFMCTBQISA-N 0 2 591.196 5.467 50 0 KKAALN CC(C)(C)c1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1 ZINC000226760930 572140661 /nfs/dbraw/zinc/14/06/61/572140661.db2.gz MPUQQVSIMLLHLT-UHFFFAOYSA-N 0 2 618.733 8.184 50 0 KKAALN O=C1[C@@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247544 572220841 /nfs/dbraw/zinc/22/08/41/572220841.db2.gz VIRDWPWYSQXOLX-SYNBMOGOSA-N 0 2 655.494 5.050 50 0 KKAALN O=C1[C@@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247544 572220842 /nfs/dbraw/zinc/22/08/42/572220842.db2.gz VIRDWPWYSQXOLX-SYNBMOGOSA-N 0 2 655.494 5.050 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccn2)[C@@]12C(=O)Nc1ccccc12 ZINC000245310114 572228200 /nfs/dbraw/zinc/22/82/00/572228200.db2.gz HWNDGFQPGNFMEN-WPQKMFINSA-N 0 2 531.637 5.698 50 0 KKAALN CCCCCCC(=O)Nc1ccc(N2CCC[C@@H](C(=O)OCC)C2)c(S(=O)(=O)N[C@H](C)c2ccccc2)c1 ZINC000245326535 572232964 /nfs/dbraw/zinc/23/29/64/572232964.db2.gz FSVWMTLWZMGOIK-ISKFKSNPSA-N 0 2 543.730 5.415 50 0 KKAALN Cc1cc(C)c2c(c1)-c1c(ssc1=Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000252670931 572276503 /nfs/dbraw/zinc/27/65/03/572276503.db2.gz MCHNQZHPGITYQS-UHFFFAOYSA-N 0 2 514.723 6.244 50 0 KKAALN O=C(C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253402468 572285551 /nfs/dbraw/zinc/28/55/51/572285551.db2.gz GKJCDGRWGHCELM-OAQYLSRUSA-N 0 2 537.568 5.512 50 0 KKAALN O=C(C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253402468 572285552 /nfs/dbraw/zinc/28/55/52/572285552.db2.gz GKJCDGRWGHCELM-OAQYLSRUSA-N 0 2 537.568 5.512 50 0 KKAALN COc1ccc(CCNC(=O)C[C@@H]2c3cccnc3Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000253411981 572287647 /nfs/dbraw/zinc/28/76/47/572287647.db2.gz PMOCWJBQLGYRFO-HSZRJFAPSA-N 0 2 534.568 5.556 50 0 KKAALN O=C(c1ccccc1)c1ccc2c(c1O)[C@@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000253413787 572288682 /nfs/dbraw/zinc/28/86/82/572288682.db2.gz VQWUXHDTKDJVJE-RUZDIDTESA-N 0 2 506.554 5.621 50 0 KKAALN O=C(C[C@H](c1ccc(O)c(Cl)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253415015 572289225 /nfs/dbraw/zinc/28/92/25/572289225.db2.gz ZJLXFTGNPWLMQV-LJQANCHMSA-N 0 2 519.981 5.765 50 0 KKAALN COc1ccc(CCOc2c(OC)cccc2[C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000409415353 1069813231 /nfs/dbraw/zinc/81/32/31/1069813231.db2.gz CCQBMMGEMFVZAW-RUZDIDTESA-N 0 2 559.014 6.356 50 0 KKAALN CCc1cccc(CC)c1NC(=O)CSC(=S)NCCNC(=S)SCC(=O)c1c(CC)cccc1CC ZINC000104634988 1071053246 /nfs/dbraw/zinc/05/32/46/1071053246.db2.gz TZKPGZGZMCTNOB-UHFFFAOYSA-N 0 2 575.891 5.973 50 0 KKAALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NC1CCSc2ccc(F)cc21 ZINC000016043530 1071084868 /nfs/dbraw/zinc/08/48/68/1071084868.db2.gz AJWUCGREFUXRHE-UHFFFAOYSA-N 0 2 506.968 5.500 50 0 KKAALN CCCCCCN1C(=O)c2ccccc2[C@@H](CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)[C@@H]1c1ccccn1 ZINC000575443634 1071143624 /nfs/dbraw/zinc/14/36/24/1071143624.db2.gz XHTYYEWEJWBBBN-IWJPZFEYSA-N 0 2 579.701 5.398 50 0 KKAALN CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O ZINC000575443571 1071143665 /nfs/dbraw/zinc/14/36/65/1071143665.db2.gz DBABZZISVVGWJD-IADYIPOJSA-N 0 2 536.632 5.361 50 0 KKAALN COC(=O)c1c2c(sc1NC(=O)C[C@@H]1SC(=Nc3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000254490676 1072858351 /nfs/dbraw/zinc/85/83/51/1072858351.db2.gz BJYWUQQZKAREHD-NRFANRHFSA-N 0 2 519.648 5.578 50 0 KKAALN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1cccc(Br)c1 ZINC000254873909 1072887703 /nfs/dbraw/zinc/88/77/03/1072887703.db2.gz UEXANLCMHOTNNY-UHFFFAOYSA-N 0 2 523.796 5.648 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4cccc(C)c4)nc4ccccc43)cc2)ncn1 ZINC000000650547 551512118 /nfs/dbraw/zinc/51/21/18/551512118.db2.gz XLGZGMCCYFDTGY-UHFFFAOYSA-N 0 2 525.590 5.062 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4c(c3)c(C)c(C)n4Cc3ccccc3)cc2)ncn1 ZINC000000689145 551526765 /nfs/dbraw/zinc/52/67/65/551526765.db2.gz XYVZGIICVBLMLM-UHFFFAOYSA-N 0 2 541.633 5.158 50 0 KKAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1cccc(Cl)c1)cc2S(=O)(=O)Nc1cccc(Cl)c1 ZINC000000950295 551589166 /nfs/dbraw/zinc/58/91/66/551589166.db2.gz KDLQGBQLEAKDDR-UHFFFAOYSA-N 0 2 548.429 5.314 50 0 KKAALN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000996488 551594838 /nfs/dbraw/zinc/59/48/38/551594838.db2.gz IBPSKUCZHPVVMH-CQSZACIVSA-N 0 2 517.394 5.143 50 0 aggregator KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1)c1ccc(F)cc1 ZINC000001270279 551634573 /nfs/dbraw/zinc/63/45/73/551634573.db2.gz JPNSDTWBHLAQIF-UHFFFAOYSA-N 0 2 586.670 5.600 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(C(=O)OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404657 551661549 /nfs/dbraw/zinc/66/15/49/551661549.db2.gz GXQQGWNGYKOVHQ-RUZDIDTESA-N 0 2 532.394 5.774 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OCC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404639 551661602 /nfs/dbraw/zinc/66/16/02/551661602.db2.gz BNBTWQQPOPBJGV-SANMLTNESA-N 0 2 518.411 6.386 50 0 KKAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001874170 551721158 /nfs/dbraw/zinc/72/11/58/551721158.db2.gz IOUQQEDCWHPQPR-UHFFFAOYSA-N 0 2 585.107 5.216 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Cl)c1cc(Br)cc(Br)c1O ZINC000001884700 551725285 /nfs/dbraw/zinc/72/52/85/551725285.db2.gz USACSRXCKGLBRD-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000001901034 551731126 /nfs/dbraw/zinc/73/11/26/551731126.db2.gz RGNCDPVHYKXFQS-UHFFFAOYSA-N 0 2 584.723 6.480 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1cccc2c(Br)cccc12)c1cc(Cl)cc(Br)c1O ZINC000002055956 551739904 /nfs/dbraw/zinc/73/99/04/551739904.db2.gz LOAYREZAOJSDMO-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000002085620 551755542 /nfs/dbraw/zinc/75/55/42/551755542.db2.gz UPWSSJOQAAFUJZ-UHFFFAOYSA-N 0 2 566.042 6.552 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Nc2ccccc2)cc1)c1ccc(Cl)cc1 ZINC000002217268 551795234 /nfs/dbraw/zinc/79/52/34/551795234.db2.gz RZJXENPUKNORNA-UHFFFAOYSA-N 0 2 501.999 6.571 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2Cc2ccccc2)cc1 ZINC000002588349 552131649 /nfs/dbraw/zinc/13/16/49/552131649.db2.gz ZVAOMAKSWVAMRS-UHFFFAOYSA-N 0 2 582.707 5.883 50 0 KKAALN CCCCOc1cccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)ncn4)cc3)c3ccccc3n2)c1 ZINC000002738228 552171054 /nfs/dbraw/zinc/17/10/54/552171054.db2.gz KFULEFXGVFKCSE-UHFFFAOYSA-N 0 2 583.670 5.932 50 0 KKAALN O=C(CSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002865532 552204931 /nfs/dbraw/zinc/20/49/31/552204931.db2.gz ZKOXLTTYDWADPG-UHFFFAOYSA-N 0 2 583.120 5.576 50 0 KKAALN O=C(CSc1nc(-c2ccccc2)c(-c2ccccc2)o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002999747 552252015 /nfs/dbraw/zinc/25/20/15/552252015.db2.gz WLPLUOWFZGROKZ-UHFFFAOYSA-N 0 2 548.671 5.997 50 0 KKAALN Cc1ccc(NC(=O)c2cccc(OC(=S)Nc3ccc(I)cc3)c2)cc1C ZINC000003088614 552286355 /nfs/dbraw/zinc/28/63/55/552286355.db2.gz PQNPFJNTLMWEAY-UHFFFAOYSA-N 0 2 502.377 5.936 50 0 KKAALN CCn1c2ccccc2c2c1cccc2Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000003169313 552298848 /nfs/dbraw/zinc/29/88/48/552298848.db2.gz OWPUWHVKUFRCEA-UHFFFAOYSA-N 0 2 572.488 7.065 50 0 KKAALN COc1ccc(Oc2c(C)oc3cc(OC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 ZINC000003193256 552302612 /nfs/dbraw/zinc/30/26/12/552302612.db2.gz PVKNODMUWFWAPH-HSZRJFAPSA-N 0 2 561.587 5.649 50 0 KKAALN COc1ccc(Oc2c(C)oc3cc(OC(=O)[C@@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc(=O)c-3c2O)cc1 ZINC000003193256 552302616 /nfs/dbraw/zinc/30/26/16/552302616.db2.gz PVKNODMUWFWAPH-HSZRJFAPSA-N 0 2 561.587 5.649 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(-c3nnc4n3CCCCC4)cc2)cc1 ZINC000003366188 552373641 /nfs/dbraw/zinc/37/36/41/552373641.db2.gz GDNBLJKCPYJLFX-UHFFFAOYSA-N 0 2 525.638 5.468 50 0 KKAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccc(Oc5ccccc5)cc4)cc3[nH]c2=S)cc1 ZINC000003632314 552397918 /nfs/dbraw/zinc/39/79/18/552397918.db2.gz QPFVXJMIYXBGQY-UHFFFAOYSA-N 0 2 509.587 5.787 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n([C@@H](C)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000006116274 552534840 /nfs/dbraw/zinc/53/48/40/552534840.db2.gz VKWFUUUCQUWLBW-SFHVURJKSA-N 0 2 500.580 5.171 50 0 KKAALN CCOC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006140449 552542944 /nfs/dbraw/zinc/54/29/44/552542944.db2.gz DHNRLOJKEGNRSH-UHFFFAOYSA-N 0 2 515.638 5.204 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000006142880 552544282 /nfs/dbraw/zinc/54/42/82/552544282.db2.gz UYOBAEAXZYLXHL-UHFFFAOYSA-N 0 2 520.636 5.018 50 0 KKAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C)ccc3C)c3cccc4c3c2SC4=O)c1 ZINC000006142954 552544612 /nfs/dbraw/zinc/54/46/12/552544612.db2.gz UVTWIECWYFKPFP-UHFFFAOYSA-N 0 2 552.699 5.921 50 0 KKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000006446668 552589519 /nfs/dbraw/zinc/58/95/19/552589519.db2.gz UGKFDFZUUCEPMG-QFIPXVFZSA-N 0 2 509.201 6.352 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000008431473 553023241 /nfs/dbraw/zinc/02/32/41/553023241.db2.gz MECHFKHYBRFWIU-UHFFFAOYSA-N 0 2 560.629 6.984 50 0 KKAALN COc1ccc(C(=O)Oc2ccc(C(c3c(C)[nH]n(-c4ccccc4)c3=O)c3c(C)[nH]n(-c4ccccc4)c3=O)cc2)cc1 ZINC000008431470 553023249 /nfs/dbraw/zinc/02/32/49/553023249.db2.gz PYWGPCRSGZJBJR-UHFFFAOYSA-N 0 2 586.648 6.494 50 0 KKAALN CCCCCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000008432023 553024877 /nfs/dbraw/zinc/02/48/77/553024877.db2.gz FDCDFNKOWJCIJW-IBGZPJMESA-N 0 2 631.188 7.317 50 0 KKAALN CC(=O)c1cccc(NC(=O)[C@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000008686558 553115569 /nfs/dbraw/zinc/11/55/69/553115569.db2.gz NXMSBWZPDMYQRQ-RUZDIDTESA-N 0 2 534.615 5.288 50 0 KKAALN COc1ccc(NC(=O)C2=C(NC(=O)c3ccccc3Cl)S[C@@H]3CCCCCCCCCC[C@H]23)cc1 ZINC000008969853 553195036 /nfs/dbraw/zinc/19/50/36/553195036.db2.gz MHHUVPQWODTAFS-UKILVPOCSA-N 0 2 527.130 7.575 50 0 KKAALN COc1ccc(NC(=O)C2=C(NC(=O)c3ccccc3Cl)S[C@@H]3CCCCCCCCCC[C@@H]23)cc1 ZINC000008969857 553195041 /nfs/dbraw/zinc/19/50/41/553195041.db2.gz MHHUVPQWODTAFS-ILBGXUMGSA-N 0 2 527.130 7.575 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000009432175 553261275 /nfs/dbraw/zinc/26/12/75/553261275.db2.gz BSSDRFNMFZSUTC-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432214 553261891 /nfs/dbraw/zinc/26/18/91/553261891.db2.gz ZWHPNWDDSDDYRV-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000009432229 553261942 /nfs/dbraw/zinc/26/19/42/553261942.db2.gz NIGNENWNVWHACY-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 ZINC000009432237 553261954 /nfs/dbraw/zinc/26/19/54/553261954.db2.gz NLEBESCCERWJSL-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432286 553262357 /nfs/dbraw/zinc/26/23/57/553262357.db2.gz UVROHKZUUBWYOY-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009432299 553262533 /nfs/dbraw/zinc/26/25/33/553262533.db2.gz MTJVMNJNJOEMJG-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(-c4ccc5ccccc5c4O)nn3cnc1O2 ZINC000009448696 553265710 /nfs/dbraw/zinc/26/57/10/553265710.db2.gz HCITZFSAUNGPTQ-DEOSSOPVSA-N 0 2 512.529 6.023 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000009597259 553283572 /nfs/dbraw/zinc/28/35/72/553283572.db2.gz IYXVJHFBFHFPAF-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000009597253 553283588 /nfs/dbraw/zinc/28/35/88/553283588.db2.gz VGLAOZZZHNBDEF-ISKFKSNPSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)cc1OC ZINC000009679187 553296020 /nfs/dbraw/zinc/29/60/20/553296020.db2.gz ZDOQVLWWDOLIAO-RUZDIDTESA-N 0 2 504.384 5.915 50 0 KKAALN CCOc1ccc([C@@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)cc1 ZINC000009679069 553296087 /nfs/dbraw/zinc/29/60/87/553296087.db2.gz RJAHTVIAGVTSFE-RUZDIDTESA-N 0 2 504.384 5.996 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCc2ccccc2Cl)cc1 ZINC000012252507 553355620 /nfs/dbraw/zinc/35/56/20/553355620.db2.gz SIBHFXWNCIYEHA-UHFFFAOYSA-N 0 2 512.056 5.280 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccccc2Cl)cc1 ZINC000012252507 553355623 /nfs/dbraw/zinc/35/56/23/553355623.db2.gz SIBHFXWNCIYEHA-UHFFFAOYSA-N 0 2 512.056 5.280 50 0 KKAALN Cc1ccc(-n2nc(-c3ccc(OC(F)(F)F)cc3)cc2NS(=O)(=O)c2cccc(F)c2)cc1C ZINC000012369527 553360141 /nfs/dbraw/zinc/36/01/41/553360141.db2.gz KVDYARHADAZINR-UHFFFAOYSA-N 0 2 505.493 5.995 50 0 KKAALN COc1cc2c(c(OC)c1OC)-c1ccc(NCc3ccccc3C(F)(F)F)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000070665645 553596615 /nfs/dbraw/zinc/59/66/15/553596615.db2.gz ZCPMHTQVNPXBSW-QFIPXVFZSA-N 0 2 542.554 5.494 50 0 biogenic KKAALN Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2NC(=O)c2cc(I)cc(I)c2O)c1 ZINC000072119075 553640543 /nfs/dbraw/zinc/64/05/43/553640543.db2.gz KWWKOJDMVGWSGT-UHFFFAOYSA-N 0 2 647.678 7.731 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490552 553660623 /nfs/dbraw/zinc/66/06/23/553660623.db2.gz VOKGPVXZAKAKLS-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490556 553660707 /nfs/dbraw/zinc/66/07/07/553660707.db2.gz VOKGPVXZAKAKLS-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490708 553661491 /nfs/dbraw/zinc/66/14/91/553661491.db2.gz SENQOYBAHGIOGU-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000020490674 553661572 /nfs/dbraw/zinc/66/15/72/553661572.db2.gz GMSBZAXTEGUXJC-XZOQPEGZSA-N 0 2 508.525 5.282 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000020490761 553661935 /nfs/dbraw/zinc/66/19/35/553661935.db2.gz NDDVSRLUCJHLGS-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000020490759 553661978 /nfs/dbraw/zinc/66/19/78/553661978.db2.gz BAWMNCLPBFPZRQ-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490763 553662037 /nfs/dbraw/zinc/66/20/37/553662037.db2.gz JPTWZPRSYHWESN-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490731 553662065 /nfs/dbraw/zinc/66/20/65/553662065.db2.gz LSHIPAVOHBIASB-RPBOFIJWSA-N 0 2 518.589 5.760 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490786 553662472 /nfs/dbraw/zinc/66/24/72/553662472.db2.gz NHCCOGMQPXENIB-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490853 553662740 /nfs/dbraw/zinc/66/27/40/553662740.db2.gz WGDFYHIRPMGLPK-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490875 553662881 /nfs/dbraw/zinc/66/28/81/553662881.db2.gz VULILGZLUPSZMA-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490881 553662932 /nfs/dbraw/zinc/66/29/32/553662932.db2.gz VRFQNEOTZLZMDN-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490903 553662942 /nfs/dbraw/zinc/66/29/42/553662942.db2.gz QNNTUXFSZAQWNF-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490863 553662947 /nfs/dbraw/zinc/66/29/47/553662947.db2.gz APFGQZCEVKLPJB-KAYWLYCHSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490879 553662983 /nfs/dbraw/zinc/66/29/83/553662983.db2.gz VRFQNEOTZLZMDN-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020490988 553663648 /nfs/dbraw/zinc/66/36/48/553663648.db2.gz GCDUNJJSKSNRPQ-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000020491023 553663729 /nfs/dbraw/zinc/66/37/29/553663729.db2.gz OMRYGNUCDAPTRY-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020491092 553664014 /nfs/dbraw/zinc/66/40/14/553664014.db2.gz NRTDNCXOJQFSDS-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020491090 553664049 /nfs/dbraw/zinc/66/40/49/553664049.db2.gz NRTDNCXOJQFSDS-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491200 553664477 /nfs/dbraw/zinc/66/44/77/553664477.db2.gz DPEICHWLFIRBHE-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491248 553664755 /nfs/dbraw/zinc/66/47/55/553664755.db2.gz IEPMELQJCISHDB-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491250 553664826 /nfs/dbraw/zinc/66/48/26/553664826.db2.gz IEPMELQJCISHDB-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491278 553664883 /nfs/dbraw/zinc/66/48/83/553664883.db2.gz WDTBQIKFJOOCLC-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491222 553664932 /nfs/dbraw/zinc/66/49/32/553664932.db2.gz JIZFZYKRQPOILX-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491342 553665248 /nfs/dbraw/zinc/66/52/48/553665248.db2.gz FMRYOJNSRJFZRC-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@@H](C)[C@@H]4C)cc3)c(=O)c2cc1OCC ZINC000020644619 553684652 /nfs/dbraw/zinc/68/46/52/553684652.db2.gz ZAAVXIMSLIQOMW-KGVIQGDOSA-N 0 2 509.672 5.459 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020849982 553699426 /nfs/dbraw/zinc/69/94/26/553699426.db2.gz VPUNHHDTKNXPIA-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020849986 553699653 /nfs/dbraw/zinc/69/96/53/553699653.db2.gz VPUNHHDTKNXPIA-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000020903684 553701808 /nfs/dbraw/zinc/70/18/08/553701808.db2.gz GAQGYJYKSKOBCN-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c(C)c1 ZINC000020903649 553701876 /nfs/dbraw/zinc/70/18/76/553701876.db2.gz BUROTVNHWWEMOV-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000020903692 553701899 /nfs/dbraw/zinc/70/18/99/553701899.db2.gz DHKXZEYAHNJODV-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903674 553701977 /nfs/dbraw/zinc/70/19/77/553701977.db2.gz UUDFFBRMYLXAHP-DQEYMECFSA-N 0 2 516.598 5.402 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020903702 553702230 /nfs/dbraw/zinc/70/22/30/553702230.db2.gz ADBJFJPESHZPRY-LOSJGSFVSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000020903714 553702240 /nfs/dbraw/zinc/70/22/40/553702240.db2.gz DZBZNCAPDSJWOW-UIOOFZCWSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020903752 553702290 /nfs/dbraw/zinc/70/22/90/553702290.db2.gz GFYHTSIAAUXIQT-RRPNLBNLSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020903754 553702336 /nfs/dbraw/zinc/70/23/36/553702336.db2.gz GFYHTSIAAUXIQT-KAYWLYCHSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903779 553702622 /nfs/dbraw/zinc/70/26/22/553702622.db2.gz SHEDTCSKSZTLTC-DQEYMECFSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903764 553702631 /nfs/dbraw/zinc/70/26/31/553702631.db2.gz SWEHSUBPUWDPSY-SVBPBHIXSA-N 0 2 510.663 6.044 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903793 553702679 /nfs/dbraw/zinc/70/26/79/553702679.db2.gz YLHASALQOBNZNC-JWQCQUIFSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903821 553702926 /nfs/dbraw/zinc/70/29/26/553702926.db2.gz LVWKWKAJSMWLEI-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903927 553702958 /nfs/dbraw/zinc/70/29/58/553702958.db2.gz GVJSPWQIAYAKHP-GMAHTHKFSA-N 0 2 504.637 5.325 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903986 553703304 /nfs/dbraw/zinc/70/33/04/553703304.db2.gz BIWPETDRZUVURN-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904034 553703350 /nfs/dbraw/zinc/70/33/50/553703350.db2.gz HQDPVZJFJHJVEA-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020904064 553703498 /nfs/dbraw/zinc/70/34/98/553703498.db2.gz DIVNVEFPIVNRPM-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904103 553703734 /nfs/dbraw/zinc/70/37/34/553703734.db2.gz URRGQFPBEXVIME-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000095704543 553708981 /nfs/dbraw/zinc/70/89/81/553708981.db2.gz VVIRNSBZNWTMDM-UHFFFAOYSA-N 0 2 544.551 6.329 50 0 KKAALN CCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000024193014 553790318 /nfs/dbraw/zinc/79/03/18/553790318.db2.gz OSQTZYSYTKNZMM-KRWDZBQOSA-N 0 2 510.424 5.129 50 0 KKAALN COc1ccc(C(c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)cc1OC ZINC000097948883 553797467 /nfs/dbraw/zinc/79/74/67/553797467.db2.gz CZFMXWKLQDXIJJ-UHFFFAOYSA-N 0 2 610.721 5.678 50 0 KKAALN COc1ccc(NC(=O)c2ccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccccc3)cc2)cc1 ZINC000097949641 553802551 /nfs/dbraw/zinc/80/25/51/553802551.db2.gz KNNVEKIFTXEBAX-UHFFFAOYSA-N 0 2 525.590 5.435 50 0 KKAALN CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000097949605 553802628 /nfs/dbraw/zinc/80/26/28/553802628.db2.gz YDVLGAZFDQZFNR-UHFFFAOYSA-N 0 2 527.444 6.116 50 0 KKAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(F)cc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000025182192 553805729 /nfs/dbraw/zinc/80/57/29/553805729.db2.gz XOOAVNJRNKOYQN-IZHYLOQSSA-N 0 2 516.960 5.095 50 0 KKAALN COc1ccccc1-c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)c2ccccc2n1 ZINC000027397410 553825572 /nfs/dbraw/zinc/82/55/72/553825572.db2.gz JROJOLZPLLDWNV-UHFFFAOYSA-N 0 2 514.563 5.260 50 0 KKAALN Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4C)N=C3c3ccc(Cl)cc3Cl)C2=O)c1 ZINC000097956056 553836105 /nfs/dbraw/zinc/83/61/05/553836105.db2.gz XPGUJLZFAUTQRC-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4C)[nH]c3-c3ccc(Cl)cc3Cl)C2=O)c1 ZINC000097956056 553836108 /nfs/dbraw/zinc/83/61/08/553836108.db2.gz XPGUJLZFAUTQRC-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccc(OC)cc2)cc1 ZINC000097958311 553853115 /nfs/dbraw/zinc/85/31/15/553853115.db2.gz VTWIUYSYESKKTN-UHFFFAOYSA-N 0 2 645.767 5.280 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1 ZINC000097967383 553917615 /nfs/dbraw/zinc/91/76/15/553917615.db2.gz NGLQIOFVLWATFD-VNZAXJPBSA-N 0 2 572.731 7.100 50 0 KKAALN Cc1ccc(NC(=O)CSc2nc3c([nH]c4sc5c(c34)CCCC5)c(=O)n2-c2ccc(F)c(Cl)c2)cc1F ZINC000033356761 553944200 /nfs/dbraw/zinc/94/42/00/553944200.db2.gz HXOMSWALRUXMRH-UHFFFAOYSA-N 0 2 571.074 6.778 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971914 553963905 /nfs/dbraw/zinc/96/39/05/553963905.db2.gz UPXBLQJWAYNWSS-DEOSSOPVSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971914 553963908 /nfs/dbraw/zinc/96/39/08/553963908.db2.gz UPXBLQJWAYNWSS-DEOSSOPVSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971913 553963937 /nfs/dbraw/zinc/96/39/37/553963937.db2.gz UPXBLQJWAYNWSS-XMMPIXPASA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971913 553963939 /nfs/dbraw/zinc/96/39/39/553963939.db2.gz UPXBLQJWAYNWSS-XMMPIXPASA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971994 553964872 /nfs/dbraw/zinc/96/48/72/553964872.db2.gz YJQZUVGMACEXRA-AREMUKBSSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971994 553964877 /nfs/dbraw/zinc/96/48/77/553964877.db2.gz YJQZUVGMACEXRA-AREMUKBSSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000097978629 553975192 /nfs/dbraw/zinc/97/51/92/553975192.db2.gz XCHXBXKBTKKHFD-FTJBHMTQSA-N 0 2 528.703 6.149 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=S)Nc2ccc(Oc3ccccc3)cc2)ccc1Cl ZINC000097981347 553993199 /nfs/dbraw/zinc/99/31/99/553993199.db2.gz ODFAGWGWCBKTEE-UHFFFAOYSA-N 0 2 540.066 6.751 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccccc3NS(=O)(=O)c3ccc(F)cc3)ccc2Cl)cc1 ZINC000097982871 554005526 /nfs/dbraw/zinc/00/55/26/554005526.db2.gz BDDPCMNZHJQSCO-UHFFFAOYSA-N 0 2 590.054 5.342 50 0 KKAALN O=C(c1ccco1)N1CCN([C@H](c2ccc(Cl)cc2Cl)C2Sc3nc(-c4ccco4)nn3C2=O)CC1 ZINC000097992549 554030459 /nfs/dbraw/zinc/03/04/59/554030459.db2.gz JNTXCAHSYPQGCD-LJQANCHMSA-N 0 2 544.420 5.204 50 0 KKAALN CC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000097994880 554032640 /nfs/dbraw/zinc/03/26/40/554032640.db2.gz LQLNYCCGDWNBSU-QPFGOUBPSA-N 0 2 593.179 7.321 50 0 KKAALN Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)n2-c2ccccc2)cc1 ZINC000098000360 554050524 /nfs/dbraw/zinc/05/05/24/554050524.db2.gz PLTMGCLCCSTYOI-UHFFFAOYSA-N 0 2 615.741 5.093 50 0 KKAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(C)C2CCCCC2)C(=O)N(c2ccccc2F)C1=O ZINC000098012499 554091392 /nfs/dbraw/zinc/09/13/92/554091392.db2.gz MFRLOVZKQNQTQY-UHFFFAOYSA-N 0 2 557.453 6.135 50 0 KKAALN COc1ccc(CCN(C)c2cc(C(C)(C)C)nc(SCc3ccc(C(=O)NCc4cccnc4)o3)n2)cc1OC ZINC000098015041 554095197 /nfs/dbraw/zinc/09/51/97/554095197.db2.gz UFTLERGBYCCUJP-UHFFFAOYSA-N 0 2 575.735 5.681 50 0 KKAALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(S(=O)(=O)c4ccc(Cl)cc4)[C@H]3c3ccc(Cl)cc3)s2)cc1 ZINC000098047901 554157299 /nfs/dbraw/zinc/15/72/99/554157299.db2.gz AOEILILZXDYBSK-OAQYLSRUSA-N 0 2 604.562 6.777 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc(Br)cc(Cl)c1O ZINC000100108354 554220895 /nfs/dbraw/zinc/22/08/95/554220895.db2.gz DJPGFEMLZFJYMB-UHFFFAOYSA-N 0 2 565.855 6.388 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000040484958 554287018 /nfs/dbraw/zinc/28/70/18/554287018.db2.gz XWGDYRGPZWFLEK-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN CCOc1cc(C(c2[nH]nc(-c3ccccc3)c2O)c2[nH]nc(-c3ccccc3)c2O)ccc1OCC(=O)Nc1ccccc1OC ZINC000100391451 554366981 /nfs/dbraw/zinc/36/69/81/554366981.db2.gz TYRXROAEIGOMPU-UHFFFAOYSA-N 0 2 631.689 6.483 50 0 KKAALN COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c(OC)c1 ZINC000059102785 554378399 /nfs/dbraw/zinc/37/83/99/554378399.db2.gz VGXQCAOSXGWRAE-DEOSSOPVSA-N 0 2 524.802 6.260 50 0 KKAALN COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000059102781 554378486 /nfs/dbraw/zinc/37/84/86/554378486.db2.gz VIDHHCCCHMKVIM-XMMPIXPASA-N 0 2 524.802 6.260 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000100500823 554405797 /nfs/dbraw/zinc/40/57/97/554405797.db2.gz OWGYAFOQDOZLGK-YTMVLYRLSA-N 0 2 508.622 5.996 50 0 KKAALN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100750454 554466246 /nfs/dbraw/zinc/46/62/46/554466246.db2.gz PHAOZBBTRVJRCY-UHFFFAOYSA-N 0 2 510.594 5.674 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(C)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100865772 554497119 /nfs/dbraw/zinc/49/71/19/554497119.db2.gz XOIHQAUABBIKKP-DEOSSOPVSA-N 0 2 535.029 5.055 50 0 KKAALN CN(Cc1ccccc1)C(=O)N[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000101174667 554662459 /nfs/dbraw/zinc/66/24/59/554662459.db2.gz QWSITQUDDFQCCB-HKBQPEDESA-N 0 2 544.655 5.561 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289716 554707270 /nfs/dbraw/zinc/70/72/70/554707270.db2.gz YPOSZTJSFKBACK-RPBOFIJWSA-N 0 2 567.042 5.674 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289695 554707275 /nfs/dbraw/zinc/70/72/75/554707275.db2.gz FUDBPMBBZUCBEX-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289719 554707282 /nfs/dbraw/zinc/70/72/82/554707282.db2.gz YPOSZTJSFKBACK-LOSJGSFVSA-N 0 2 567.042 5.674 50 0 KKAALN COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000101289652 554707285 /nfs/dbraw/zinc/70/72/85/554707285.db2.gz SBKLYPZNLNQWBO-VWNXMTODSA-N 0 2 537.016 5.666 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101289892 554707436 /nfs/dbraw/zinc/70/74/36/554707436.db2.gz IMDRRPBWIPIFPL-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101289981 554707505 /nfs/dbraw/zinc/70/75/05/554707505.db2.gz MTASDKGEWMLXGR-DQEYMECFSA-N 0 2 551.043 5.974 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000101289952 554707537 /nfs/dbraw/zinc/70/75/37/554707537.db2.gz BFLVVILVZAIFCP-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101290953 554708325 /nfs/dbraw/zinc/70/83/25/554708325.db2.gz MFDPVEJGEFMURZ-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000101291694 554708571 /nfs/dbraw/zinc/70/85/71/554708571.db2.gz UABLZPMDTBAPGO-GOTSBHOMSA-N 0 2 541.435 6.310 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293425 554710017 /nfs/dbraw/zinc/71/00/17/554710017.db2.gz NIIOBXFOWNUIQE-DQEYMECFSA-N 0 2 550.587 5.160 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101294172 554710642 /nfs/dbraw/zinc/71/06/42/554710642.db2.gz YLHYPNWUGFATRM-BJKOFHAPSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101294147 554710666 /nfs/dbraw/zinc/71/06/66/554710666.db2.gz HFXGHFLGFDHHFA-RPWUZVMVSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101294804 554711529 /nfs/dbraw/zinc/71/15/29/554711529.db2.gz BZTQOTYLQTYJFR-IGKIAQTJSA-N 0 2 558.660 5.199 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccccc2)=NC1=O ZINC000101295440 554711938 /nfs/dbraw/zinc/71/19/38/554711938.db2.gz VKMJUTBKLMBVBR-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000101295450 554711941 /nfs/dbraw/zinc/71/19/41/554711941.db2.gz VKMJUTBKLMBVBR-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380778 554747997 /nfs/dbraw/zinc/74/79/97/554747997.db2.gz FDJADIIQTKNKAZ-BYYHNAKLSA-N 0 2 619.947 6.753 50 0 KKAALN COc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380750 554748092 /nfs/dbraw/zinc/74/80/92/554748092.db2.gz FHBLCYDCFJSGPE-OCEACIFDSA-N 0 2 573.447 5.074 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380856 554748338 /nfs/dbraw/zinc/74/83/38/554748338.db2.gz FJVMDVKSYPEONE-QNEJGDQOSA-N 0 2 621.093 6.235 50 0 KKAALN COc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)C(F)(F)F)[C@@H]3c3ccc(Cl)cc3)C2)cc1OC ZINC000101405114 554761515 /nfs/dbraw/zinc/76/15/15/554761515.db2.gz GBQDKJMNFOTEGV-DNOBIOAJSA-N 0 2 556.968 7.470 50 0 KKAALN COc1cc2c(cc1NC(=O)CSc1nnc(COc3ccccc3)n1Cc1ccco1)oc1ccccc12 ZINC000101405426 554761555 /nfs/dbraw/zinc/76/15/55/554761555.db2.gz XLIVUBHVPAXZRZ-UHFFFAOYSA-N 0 2 540.601 6.137 50 0 KKAALN Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N(C(=O)c4ccccc4)[C@@H]3c3cccc(F)c3)C2)cc1 ZINC000101449878 554775493 /nfs/dbraw/zinc/77/54/93/554775493.db2.gz DDHLRMZGZISLRC-NLGDKJDOSA-N 0 2 502.589 7.998 50 0 KKAALN Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc(F)c2)cc1 ZINC000101449878 554775494 /nfs/dbraw/zinc/77/54/94/554775494.db2.gz DDHLRMZGZISLRC-NLGDKJDOSA-N 0 2 502.589 7.998 50 0 KKAALN CC(=O)Oc1c(Br)cc(/C=C2\N=C(c3cccc4ccccc43)OC2=O)cc1Br ZINC000101580757 554799847 /nfs/dbraw/zinc/79/98/47/554799847.db2.gz MYLAWLGJUAYHAE-ODLFYWEKSA-N 0 2 515.157 5.635 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc(Cl)c2)cc1 ZINC000101616431 554806196 /nfs/dbraw/zinc/80/61/96/554806196.db2.gz OCKGWRXHUCZXGY-UHFFFAOYSA-N 0 2 591.067 7.139 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2ccc(Br)cc2Cl)c1 ZINC000101813420 554839888 /nfs/dbraw/zinc/83/98/88/554839888.db2.gz GAKVEZJQVWGFJS-UHFFFAOYSA-N 0 2 545.864 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969319 554854860 /nfs/dbraw/zinc/85/48/60/554854860.db2.gz JBEUIJZXIBZWPM-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969586 554855312 /nfs/dbraw/zinc/85/53/12/554855312.db2.gz ZNCUKPAKIUWSAC-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101969777 554855603 /nfs/dbraw/zinc/85/56/03/554855603.db2.gz ZBWBWUSFEDEYRN-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969731 554855659 /nfs/dbraw/zinc/85/56/59/554855659.db2.gz QIPYTPWFLKIGJO-UKILVPOCSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969896 554855878 /nfs/dbraw/zinc/85/58/78/554855878.db2.gz ZHAKMGNDXCJQMS-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969977 554856162 /nfs/dbraw/zinc/85/61/62/554856162.db2.gz SAEQXDNGNCNBBQ-RRPNLBNLSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101970151 554856430 /nfs/dbraw/zinc/85/64/30/554856430.db2.gz SCHWHVQLZZVHIK-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1F ZINC000101970244 554856806 /nfs/dbraw/zinc/85/68/06/554856806.db2.gz FYKNQZIKFAMLOG-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000101970363 554856954 /nfs/dbraw/zinc/85/69/54/554856954.db2.gz REYGPDAXXHNKNK-RPWUZVMVSA-N 0 2 539.007 6.105 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1F ZINC000101970489 554857155 /nfs/dbraw/zinc/85/71/55/554857155.db2.gz OSMYIMGJOPAEGX-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1F ZINC000101970497 554857225 /nfs/dbraw/zinc/85/72/25/554857225.db2.gz OSMYIMGJOPAEGX-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101970520 554857247 /nfs/dbraw/zinc/85/72/47/554857247.db2.gz ZTSOOVRLQIWOJI-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1F ZINC000101970492 554857319 /nfs/dbraw/zinc/85/73/19/554857319.db2.gz OSMYIMGJOPAEGX-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000101970632 554857679 /nfs/dbraw/zinc/85/76/79/554857679.db2.gz NNJSOKDIPMQVES-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101970595 554857727 /nfs/dbraw/zinc/85/77/27/554857727.db2.gz CERRIMQBTNOZEG-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101970733 554857945 /nfs/dbraw/zinc/85/79/45/554857945.db2.gz VVDJODOZUYQODX-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000101970760 554857994 /nfs/dbraw/zinc/85/79/94/554857994.db2.gz HMLHMQVCMHXYKQ-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000101970801 554858001 /nfs/dbraw/zinc/85/80/01/554858001.db2.gz YXGHMHRVTDYHRF-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970930 554858307 /nfs/dbraw/zinc/85/83/07/554858307.db2.gz JIGNNDKZQCLNME-AOYPEHQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000101971012 554858471 /nfs/dbraw/zinc/85/84/71/554858471.db2.gz YJYULRZBMUKXJS-AHWVRZQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3cccc(F)c3)C2)c1 ZINC000101971039 554858562 /nfs/dbraw/zinc/85/85/62/554858562.db2.gz IMNJQXNXSFMACN-AOYPEHQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000101971019 554858662 /nfs/dbraw/zinc/85/86/62/554858662.db2.gz YJYULRZBMUKXJS-RSXGOPAZSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3cccc(F)c3)C2)c1 ZINC000101971044 554858666 /nfs/dbraw/zinc/85/86/66/554858666.db2.gz IMNJQXNXSFMACN-RSXGOPAZSA-N 0 2 546.624 5.329 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971256 554858990 /nfs/dbraw/zinc/85/89/90/554858990.db2.gz JDONOMXDAMBQBX-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101971516 554859280 /nfs/dbraw/zinc/85/92/80/554859280.db2.gz DFPVCQGIBMIMJT-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101972115 554860021 /nfs/dbraw/zinc/86/00/21/554860021.db2.gz NBLVUHBTXJKVQZ-UIOOFZCWSA-N 0 2 531.081 6.389 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972272 554860104 /nfs/dbraw/zinc/86/01/04/554860104.db2.gz OXVVRSQYHCBNEG-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972787 554861253 /nfs/dbraw/zinc/86/12/53/554861253.db2.gz CBZNJFSLALCPLU-BJKOFHAPSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972806 554861319 /nfs/dbraw/zinc/86/13/19/554861319.db2.gz ZVXCKPAFIDYZPR-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000101973124 554861619 /nfs/dbraw/zinc/86/16/19/554861619.db2.gz VOFFOHVIBOPBTJ-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(OC)c3)=NC2=O)c1 ZINC000101973172 554861701 /nfs/dbraw/zinc/86/17/01/554861701.db2.gz AYFQFXIAUFCWPR-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973214 554862030 /nfs/dbraw/zinc/86/20/30/554862030.db2.gz IETPDRQVNPKEQU-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000101973324 554862315 /nfs/dbraw/zinc/86/23/15/554862315.db2.gz YXMOOYHEBCYXTQ-UIOOFZCWSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc([C@@H]2CC(c3cccc(OC)c3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101973558 554862655 /nfs/dbraw/zinc/86/26/55/554862655.db2.gz VCYODCHUTWZXRL-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c21 ZINC000102606994 554979870 /nfs/dbraw/zinc/97/98/70/554979870.db2.gz UCQRBEFBWFAUEE-MUUNZHRXSA-N 0 2 552.594 6.439 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000102739072 555027705 /nfs/dbraw/zinc/02/77/05/555027705.db2.gz XCHPYQVONCRMQI-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810744 555074764 /nfs/dbraw/zinc/07/47/64/555074764.db2.gz LFVFZLGGRORNQB-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000102849533 555084957 /nfs/dbraw/zinc/08/49/57/555084957.db2.gz SGNTXUGFDNTZEF-UHFFFAOYSA-N 0 2 541.261 6.177 50 0 KKAALN COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cc6ccccc6cc5O)nc4c32)cc1 ZINC000102869555 555099206 /nfs/dbraw/zinc/09/92/06/555099206.db2.gz KSHLQGZYQOPCPM-NDEPHWFRSA-N 0 2 552.594 6.439 50 0 KKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000102926389 555150715 /nfs/dbraw/zinc/15/07/15/555150715.db2.gz VHRPUNAOPLPEDF-UHFFFAOYSA-N 0 2 552.722 6.635 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1cc(Br)c(O)c(Br)c1)c1c(=O)oc3ccccc3c1N2 ZINC000102935535 555162897 /nfs/dbraw/zinc/16/28/97/555162897.db2.gz HELWXLWSXLUIQG-NRFANRHFSA-N 0 2 579.248 6.755 50 0 KKAALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C(c1c(C)[nH]n(-c2cccc(Cl)c2)c1=O)c1cccc(C(F)(F)F)c1 ZINC000102948762 555172137 /nfs/dbraw/zinc/17/21/37/555172137.db2.gz VXKBSAKNGBXPCO-UHFFFAOYSA-N 0 2 573.402 7.592 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(-c3ccccc3)nc3ccc(C)cc32)ccc1Cl ZINC000102999705 555199432 /nfs/dbraw/zinc/19/94/32/555199432.db2.gz CIBLBKSLKZZINX-UHFFFAOYSA-N 0 2 558.059 6.925 50 0 KKAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000103174100 555326516 /nfs/dbraw/zinc/32/65/16/555326516.db2.gz MUYNTSPHTINIKT-JJTGBXKASA-N 0 2 578.444 5.339 50 0 KKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cccc(I)c3)C2)c(=O)o1 ZINC000103548511 555442316 /nfs/dbraw/zinc/44/23/16/555442316.db2.gz KOMNPSAZKRDYTL-IBGZPJMESA-N 0 2 557.331 6.635 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(-c3ccc(C)c(C)c3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000104331539 571379345 /nfs/dbraw/zinc/37/93/45/571379345.db2.gz FQQLSQXDQCPZBO-UHFFFAOYSA-N 0 2 600.697 6.272 50 0 KKAALN O=C1N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1c1ccc(Cl)cc1 ZINC000108984747 571427936 /nfs/dbraw/zinc/42/79/36/571427936.db2.gz SQXZEYHRETUFRM-UEXGIBASSA-N 0 2 515.340 6.076 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2Br)cc1 ZINC000150386568 571469425 /nfs/dbraw/zinc/46/94/25/571469425.db2.gz QZXNXFZPIOBFPI-UHFFFAOYSA-N 0 2 635.518 7.248 50 0 KKAALN CCOc1cc(Br)cc(C(c2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c2c(C)[nH]n(-c3ccc4ccccc4c3)c2=O)c1O ZINC000150391287 571473500 /nfs/dbraw/zinc/47/35/00/571473500.db2.gz COIZZROWXIAUNC-UHFFFAOYSA-N 0 2 675.583 8.439 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392231 571474405 /nfs/dbraw/zinc/47/44/05/571474405.db2.gz UXGISVCLVIAHNS-BVRKHOPBSA-N 0 2 732.888 6.864 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392231 571474406 /nfs/dbraw/zinc/47/44/06/571474406.db2.gz UXGISVCLVIAHNS-BVRKHOPBSA-N 0 2 732.888 6.864 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)C[C@@H](c1ccccc1)CC2 ZINC000150422035 571488036 /nfs/dbraw/zinc/48/80/36/571488036.db2.gz HBPGBQPNEXGNOU-QFIPXVFZSA-N 0 2 641.775 6.643 50 0 KKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl ZINC000150444896 571499879 /nfs/dbraw/zinc/49/98/79/571499879.db2.gz KXDSPLALGZNSMB-UHFFFAOYSA-N 0 2 642.247 6.998 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[NH+]1CCCC1 ZINC000150448333 571501471 /nfs/dbraw/zinc/50/14/71/571501471.db2.gz BQQOBYMDYZDALW-RUZDIDTESA-N 0 2 641.775 5.338 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3ccc(C)cc3C)c2)ccc1N1CCCC1 ZINC000150451266 571502986 /nfs/dbraw/zinc/50/29/86/571502986.db2.gz VKEMNXCEBNWHGR-UHFFFAOYSA-N 0 2 634.780 5.766 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)ccc1N1CCCC1 ZINC000150451261 571502990 /nfs/dbraw/zinc/50/29/90/571502990.db2.gz XTOLWOBAVTXKNC-UHFFFAOYSA-N 0 2 675.616 6.456 50 0 KKAALN COc1ccc(C(c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150454453 571503999 /nfs/dbraw/zinc/50/39/99/571503999.db2.gz LPHPRRNSVNRWIA-LJAQVGFWSA-N 0 2 801.778 8.133 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cc(Br)ccc1OC(F)F ZINC000150480021 571511946 /nfs/dbraw/zinc/51/19/46/571511946.db2.gz ISYIWPPOPXLWQT-UHFFFAOYSA-N 0 2 650.307 7.937 50 0 KKAALN COc1ccc(CCOc2cc([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)ccc2OC)cc1 ZINC000253399688 572284881 /nfs/dbraw/zinc/28/48/81/572284881.db2.gz DFILUXSVPNVOEQ-VWLOTQADSA-N 0 2 524.569 5.703 50 0 KKAALN O=C(C[C@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412269 572287872 /nfs/dbraw/zinc/28/78/72/572287872.db2.gz QKVNPDMPQSYKBJ-SSEXGKCCSA-N 0 2 631.725 6.962 50 0 KKAALN O=C(C[C@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412269 572287874 /nfs/dbraw/zinc/28/78/74/572287874.db2.gz QKVNPDMPQSYKBJ-SSEXGKCCSA-N 0 2 631.725 6.962 50 0 KKAALN O=C(C[C@H](c1cc2ccccc2nc1N1CCCCC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412973 572288193 /nfs/dbraw/zinc/28/81/93/572288193.db2.gz SPYNDRKUZKJOIL-AREMUKBSSA-N 0 2 603.719 6.944 50 0 KKAALN O=C(Oc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc1)c1cccnc1 ZINC000254528100 1072862950 /nfs/dbraw/zinc/86/29/50/1072862950.db2.gz PSDIZJXAPZIGFE-UHFFFAOYSA-N 0 2 551.968 5.109 50 0 KKAALN O=[N+]([O-])c1ccc(NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000254701241 1072871027 /nfs/dbraw/zinc/87/10/27/1072871027.db2.gz OKPVAPBLFTYVNK-UHFFFAOYSA-N 0 2 510.315 5.057 50 0 KKAALN O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)c([N+](=O)[O-])c2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000254701241 1072871047 /nfs/dbraw/zinc/87/10/47/1072871047.db2.gz OKPVAPBLFTYVNK-UHFFFAOYSA-N 0 2 510.315 5.057 50 0 KKAALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1N=NCc1sc(Nc2ccccc2)nc1Cl ZINC000254836891 1072883074 /nfs/dbraw/zinc/88/30/74/1072883074.db2.gz LUWYDUFZWAKZQI-UHFFFAOYSA-N 0 2 529.003 5.695 50 0 KKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(C(=O)OC(C)C)cc3)nc2c1 ZINC000000677597 551522160 /nfs/dbraw/zinc/52/21/60/551522160.db2.gz UCWQFBQOUVZARB-UHFFFAOYSA-N 0 2 511.003 5.701 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(COc4ccc(Br)cc4)c3)cc2)no1 ZINC000000679975 551523767 /nfs/dbraw/zinc/52/37/67/551523767.db2.gz JMKPGQBIYDWXGH-UHFFFAOYSA-N 0 2 542.411 5.378 50 0 KKAALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1 ZINC000000809138 551543744 /nfs/dbraw/zinc/54/37/44/551543744.db2.gz ZKTPWOCFBYGLMB-NLRVBDNBSA-N 0 2 510.619 5.976 50 0 KKAALN Cc1ccc(-n2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000822583 551544328 /nfs/dbraw/zinc/54/43/28/551544328.db2.gz SKAYQAWYSCCRPL-UHFFFAOYSA-N 0 2 572.712 6.066 50 0 KKAALN COc1cc(/C=C/C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)ccc1OCc1ccc(Cl)cc1 ZINC000000943963 551588165 /nfs/dbraw/zinc/58/81/65/551588165.db2.gz OUMTZOSQOOSIDN-VIZOYTHASA-N 0 2 579.078 5.787 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OCC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404643 551661657 /nfs/dbraw/zinc/66/16/57/551661657.db2.gz BNBTWQQPOPBJGV-AREMUKBSSA-N 0 2 518.411 6.386 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)c(OCC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404679 551661715 /nfs/dbraw/zinc/66/17/15/551661715.db2.gz NLOLQQDSUDQYSY-SANMLTNESA-N 0 2 534.410 6.092 50 0 KKAALN CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)nnc1-c1ccc(C(C)(C)C)cc1 ZINC000001884999 551725266 /nfs/dbraw/zinc/72/52/66/551725266.db2.gz TVLZGIVQUYUQLK-UHFFFAOYSA-N 0 2 579.752 5.201 50 0 KKAALN CCCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000001897514 551728725 /nfs/dbraw/zinc/72/87/25/551728725.db2.gz IYIVZIXHIDLWEY-UHFFFAOYSA-N 0 2 562.717 6.025 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc3n2CCc2ccccc2)cc1 ZINC000001898346 551729415 /nfs/dbraw/zinc/72/94/15/551729415.db2.gz BIXIVRREHZLGNG-UHFFFAOYSA-N 0 2 582.707 5.769 50 0 KKAALN O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001954699 551735521 /nfs/dbraw/zinc/73/55/21/551735521.db2.gz HTAXJAXYMIQYCT-UHFFFAOYSA-N 0 2 570.715 7.584 50 0 KKAALN Cc1c(NP(=O)(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C ZINC000002067626 551745616 /nfs/dbraw/zinc/74/56/16/551745616.db2.gz LNWJOAYJUWGRTH-UHFFFAOYSA-N 0 2 504.310 6.469 50 0 KKAALN O=S(=O)(Nc1csc(C(F)(F)F)c1-c1ccccc1)c1cc(Br)c(Br)s1 ZINC000002158637 551780306 /nfs/dbraw/zinc/78/03/06/551780306.db2.gz CAOWPERBHDYSRL-UHFFFAOYSA-N 0 2 547.237 6.821 50 0 KKAALN Cc1cc(O)c(C2=Nc3cc(C(F)(F)F)ccc3S[C@H](c3cc(Br)ccc3O)C2)c(=O)o1 ZINC000002217959 551795372 /nfs/dbraw/zinc/79/53/72/551795372.db2.gz DNDLCAWBHCZRID-IBGZPJMESA-N 0 2 526.330 6.499 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccccc1 ZINC000002313216 552091487 /nfs/dbraw/zinc/09/14/87/552091487.db2.gz GCZZEBZXVDWJBN-UHFFFAOYSA-N 0 2 534.663 5.327 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1)CCCC2 ZINC000002377969 552107071 /nfs/dbraw/zinc/10/70/71/552107071.db2.gz SIDHJENLZQHHET-UHFFFAOYSA-N 0 2 508.625 5.291 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000002648949 552145871 /nfs/dbraw/zinc/14/58/71/552145871.db2.gz ILZPRBJOFHDWGA-UHFFFAOYSA-N 0 2 501.593 5.049 50 0 KKAALN Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc12 ZINC000002656886 552149420 /nfs/dbraw/zinc/14/94/20/552149420.db2.gz HRLJSCRMTZVGGH-UHFFFAOYSA-N 0 2 544.083 5.618 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1)CCCCCC3 ZINC000002786822 552190728 /nfs/dbraw/zinc/19/07/28/552190728.db2.gz ZZKGRBOHEIUOGJ-UHFFFAOYSA-N 0 2 535.519 5.538 50 0 KKAALN CCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002906169 552212967 /nfs/dbraw/zinc/21/29/67/552212967.db2.gz GUWFKROHDNJZDM-INIZCTEOSA-N 0 2 510.211 5.384 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)cc3)c(=O)c2cc1OCC ZINC000003010223 552256229 /nfs/dbraw/zinc/25/62/29/552256229.db2.gz ZAAVXIMSLIQOMW-JBYIUTFZSA-N 0 2 509.672 5.459 50 0 KKAALN O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000003052038 552278363 /nfs/dbraw/zinc/27/83/63/552278363.db2.gz LXKCRBSPZCIUAX-UHFFFAOYSA-N 0 2 509.075 5.565 50 0 KKAALN CC(C)OP(=O)(OC(C)C)N(c1c(Cl)c(Cl)c(O)c2ccccc21)S(=O)(=O)c1ccccc1 ZINC000003123841 552291413 /nfs/dbraw/zinc/29/14/13/552291413.db2.gz UEGNUCUOZUAMPO-UHFFFAOYSA-N 0 2 532.382 7.006 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632230 552397649 /nfs/dbraw/zinc/39/76/49/552397649.db2.gz LJLVILRHHMVLIE-UHFFFAOYSA-N 0 2 568.802 6.794 50 0 KKAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc1Cl ZINC000003632213 552397752 /nfs/dbraw/zinc/39/77/52/552397752.db2.gz ZLRCOFIKCWNXCO-UHFFFAOYSA-N 0 2 530.831 5.784 50 0 KKAALN O=C(Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000004014015 552425888 /nfs/dbraw/zinc/42/58/88/552425888.db2.gz JVWGAEPOZRZPNE-UHFFFAOYSA-N 0 2 694.905 8.260 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O ZINC000004181896 552446824 /nfs/dbraw/zinc/44/68/24/552446824.db2.gz NEMNPWINWMHUMR-UHFFFAOYSA-N 0 2 626.015 6.953 50 0 in-man KKAALN O=C([O-])[C@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000005081022 552493307 /nfs/dbraw/zinc/49/33/07/552493307.db2.gz OJBZHLUHWUVJEL-LHEWISCISA-N 0 2 605.803 8.747 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2[C@H](C)c2ccccc2)cc1 ZINC000006023692 552520130 /nfs/dbraw/zinc/52/01/30/552520130.db2.gz UEEPOFJDVXOMMB-HSZRJFAPSA-N 0 2 596.734 6.444 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc3n2[C@H](C)c2ccccc2)cc1 ZINC000006023597 552520171 /nfs/dbraw/zinc/52/01/71/552520171.db2.gz JJGVTRXCXLXVCC-JOCHJYFZSA-N 0 2 582.707 6.136 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(F)cc1)C[C@@H](C)CC2 ZINC000006115991 552534823 /nfs/dbraw/zinc/53/48/23/552534823.db2.gz UHFUCBQCBODSPA-HNNXBMFYSA-N 0 2 540.642 5.676 50 0 KKAALN COc1cccc(NC(=O)[C@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000006141881 552542933 /nfs/dbraw/zinc/54/29/33/552542933.db2.gz PIHGOYCYJTVKIQ-XMMPIXPASA-N 0 2 522.604 5.094 50 0 aggregator KKAALN COc1ccc(NC(=O)c2ccc(NC(=O)c3ccccc3NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000006146398 552548030 /nfs/dbraw/zinc/54/80/30/552548030.db2.gz XTVCIQKRATWJQC-UHFFFAOYSA-N 0 2 570.454 6.307 50 0 KKAALN O=C(Nc1ccc(Br)cc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006146964 552548632 /nfs/dbraw/zinc/54/86/32/552548632.db2.gz PHNPRDXYEDRKIA-UHFFFAOYSA-N 0 2 500.201 5.809 50 0 KKAALN CC(C)N(Cc1ccccc1)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000006181423 552562248 /nfs/dbraw/zinc/56/22/48/552562248.db2.gz GEBADFQJGHNYAP-UHFFFAOYSA-N 0 2 543.567 5.399 50 0 KKAALN CC(C)N(Cc1ccccc1)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000006181423 552562250 /nfs/dbraw/zinc/56/22/50/552562250.db2.gz GEBADFQJGHNYAP-UHFFFAOYSA-N 0 2 543.567 5.399 50 0 KKAALN CCc1ccc(NC(=O)c2ccc(N3C[C@H](C)C[C@@H](C)C3)c(NS(=O)(=O)c3cc(OC)ccc3OC)c2)cc1 ZINC000006235157 552571994 /nfs/dbraw/zinc/57/19/94/552571994.db2.gz ARCDRNBHRCGOBZ-NHCUHLMSSA-N 0 2 551.709 5.802 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccc(F)cc1 ZINC000008694795 553120650 /nfs/dbraw/zinc/12/06/50/553120650.db2.gz ZMCNXXWJHSIPOE-UHFFFAOYSA-N 0 2 568.659 6.625 50 0 KKAALN Cc1[nH]c2c(cccc2C(F)(F)F)c1CCNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O ZINC000008777876 553143073 /nfs/dbraw/zinc/14/30/73/553143073.db2.gz LDCOBGPWWZWZOQ-RFBIWTDZSA-N 0 2 575.591 5.851 50 0 KKAALN Cc1cc2c(cc1C)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000008951479 553193836 /nfs/dbraw/zinc/19/38/36/553193836.db2.gz KCWFCSAAPPASKG-DAFNUICNSA-N 0 2 514.723 6.244 50 0 KKAALN COc1ccc([C@H]2c3c4nc(-c5ccccc5C)nn4cnc3Oc3ccc4ccccc4c32)cc1OC ZINC000008969550 553195039 /nfs/dbraw/zinc/19/50/39/553195039.db2.gz BVLHBIWJLMJPCQ-AREMUKBSSA-N 0 2 500.558 6.556 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432198 553261600 /nfs/dbraw/zinc/26/16/00/553261600.db2.gz YZGWSZOWHJVTGX-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432180 553261619 /nfs/dbraw/zinc/26/16/19/553261619.db2.gz PBQZUEMBZMLVIP-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432196 553261667 /nfs/dbraw/zinc/26/16/67/553261667.db2.gz YZGWSZOWHJVTGX-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432243 553261936 /nfs/dbraw/zinc/26/19/36/553261936.db2.gz AYVSUAMNGBHYJI-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432256 553262096 /nfs/dbraw/zinc/26/20/96/553262096.db2.gz INMHOLSOUSTYBB-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000009432292 553262492 /nfs/dbraw/zinc/26/24/92/553262492.db2.gz FGWWFKDRHWCBSO-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1F ZINC000009432306 553262500 /nfs/dbraw/zinc/26/25/00/553262500.db2.gz GAUNNRZYPQPBMW-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(-c4cc5ccccc5cc4O)nn3cnc1O2 ZINC000009446708 553265703 /nfs/dbraw/zinc/26/57/03/553265703.db2.gz JIVQULUKVKXFFI-VWLOTQADSA-N 0 2 512.529 6.023 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009597270 553283536 /nfs/dbraw/zinc/28/35/36/553283536.db2.gz FLCLEAFVYWEHHM-KAYWLYCHSA-N 0 2 526.662 5.880 50 0 KKAALN O=C([O-])c1cc([NH2+]Cc2c(OCc3ccc(Cl)cc3)ccc3ccccc32)ccc1N1CCOCC1 ZINC000009892666 553315090 /nfs/dbraw/zinc/31/50/90/553315090.db2.gz OCORVELVPGWGQB-UHFFFAOYSA-N 0 2 502.998 6.219 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccccc1F ZINC000009907712 553316207 /nfs/dbraw/zinc/31/62/07/553316207.db2.gz JUAOQKKBQGBTTP-UHFFFAOYSA-N 0 2 514.981 5.604 50 0 KKAALN CCCCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1Br ZINC000012137645 553351887 /nfs/dbraw/zinc/35/18/87/553351887.db2.gz ZHRUHCJGSRSSRU-UHFFFAOYSA-N 0 2 510.435 5.138 50 0 KKAALN O=C(CCN1c2ccccc2Sc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000012529590 553385822 /nfs/dbraw/zinc/38/58/22/553385822.db2.gz UTWKZYQKHAXFRY-UHFFFAOYSA-N 0 2 508.650 5.575 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1Cl ZINC000012624336 553404537 /nfs/dbraw/zinc/40/45/37/553404537.db2.gz JVTYNKJZWGNCKC-UHFFFAOYSA-N 0 2 509.049 5.184 50 0 KKAALN COc1cccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2Cl)c1 ZINC000012954212 553429189 /nfs/dbraw/zinc/42/91/89/553429189.db2.gz QKSPAZLEYRZRRL-UHFFFAOYSA-N 0 2 524.857 6.471 50 0 KKAALN Oc1c(I)cc(-c2ncc(C(F)(F)F)cc2Cl)cc1I ZINC000012955887 553429542 /nfs/dbraw/zinc/42/95/42/553429542.db2.gz BSWFDICTFRPSPK-UHFFFAOYSA-N 0 2 525.433 5.336 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1cccc(O)c1 ZINC000013575825 553474888 /nfs/dbraw/zinc/47/48/88/553474888.db2.gz OWGYAFOQDOZLGK-PXJZQJOASA-N 0 2 508.622 5.996 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000020135570 553593579 /nfs/dbraw/zinc/59/35/79/553593579.db2.gz OSGHVCHTVZHCBR-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCn2c3ccc(C)cc3c3c2[C@@H]1CCC3 ZINC000070673185 553603361 /nfs/dbraw/zinc/60/33/61/553603361.db2.gz UMNQUUFSPAHIMB-QFIPXVFZSA-N 0 2 535.442 5.312 50 0 biogenic KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(I)cc(I)c1O ZINC000072114032 553640392 /nfs/dbraw/zinc/64/03/92/553640392.db2.gz PTIXJNCZRFOXHN-UHFFFAOYSA-N 0 2 676.075 8.106 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3ccc(Br)cc3Cl)cc2)no1 ZINC000020356906 553642124 /nfs/dbraw/zinc/64/21/24/553642124.db2.gz VYRSMBGLVXXEMV-UHFFFAOYSA-N 0 2 501.815 5.009 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490554 553660697 /nfs/dbraw/zinc/66/06/97/553660697.db2.gz VOKGPVXZAKAKLS-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490542 553660722 /nfs/dbraw/zinc/66/07/22/553660722.db2.gz SEPNIRJRMNYOTF-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490600 553661118 /nfs/dbraw/zinc/66/11/18/553661118.db2.gz JWFIYBHWKDMLJS-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1 ZINC000020490658 553661517 /nfs/dbraw/zinc/66/15/17/553661517.db2.gz YUAPJFXHQIUYKS-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020490721 553661586 /nfs/dbraw/zinc/66/15/86/553661586.db2.gz ZYNFNFCPACVEDF-UPVQGACJSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490767 553661953 /nfs/dbraw/zinc/66/19/53/553661953.db2.gz JPTWZPRSYHWESN-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1 ZINC000020490747 553662053 /nfs/dbraw/zinc/66/20/53/553662053.db2.gz JAFWQXFPRRPQSM-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490769 553662058 /nfs/dbraw/zinc/66/20/58/553662058.db2.gz JPTWZPRSYHWESN-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490793 553662361 /nfs/dbraw/zinc/66/23/61/553662361.db2.gz ADUMCNZFXDWZJV-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490781 553662465 /nfs/dbraw/zinc/66/24/65/553662465.db2.gz NHCCOGMQPXENIB-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490897 553662750 /nfs/dbraw/zinc/66/27/50/553662750.db2.gz JMMMNCCXCNTVFD-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490952 553663259 /nfs/dbraw/zinc/66/32/59/553663259.db2.gz SLMAMSLHSSUSTE-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020491016 553663564 /nfs/dbraw/zinc/66/35/64/553663564.db2.gz MDKGUXZPXLFGRR-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020491010 553663632 /nfs/dbraw/zinc/66/36/32/553663632.db2.gz YBFNYKWBWBMTPN-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491035 553663997 /nfs/dbraw/zinc/66/39/97/553663997.db2.gz UFTDCDJMMCDHKB-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491165 553664449 /nfs/dbraw/zinc/66/44/49/553664449.db2.gz VPFYQGZVLJLHBK-FTJBHMTQSA-N 0 2 512.635 5.572 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491216 553664463 /nfs/dbraw/zinc/66/44/63/553664463.db2.gz GAOBVNDDBUTYPI-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491392 553665150 /nfs/dbraw/zinc/66/51/50/553665150.db2.gz NDCYAVFIWPMLDO-CLJLJLNGSA-N 0 2 512.635 5.572 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491402 553665161 /nfs/dbraw/zinc/66/51/61/553665161.db2.gz CXVIXKPUQSBGAD-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491326 553665197 /nfs/dbraw/zinc/66/51/97/553665197.db2.gz CGYCADBPENOALF-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491344 553665227 /nfs/dbraw/zinc/66/52/27/553665227.db2.gz FMRYOJNSRJFZRC-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020903547 553701291 /nfs/dbraw/zinc/70/12/91/553701291.db2.gz DMPDWJBYQOLIJC-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020903623 553701515 /nfs/dbraw/zinc/70/15/15/553701515.db2.gz OLFOAYFMZKDEGJ-VWNXMTODSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903555 553701565 /nfs/dbraw/zinc/70/15/65/553701565.db2.gz ADNYJDXIDPZVNO-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000020903668 553701801 /nfs/dbraw/zinc/70/18/01/553701801.db2.gz ODFYAKRZXCGTSE-PKTZIBPZSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000020903682 553701955 /nfs/dbraw/zinc/70/19/55/553701955.db2.gz GAQGYJYKSKOBCN-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000020903710 553702188 /nfs/dbraw/zinc/70/21/88/553702188.db2.gz DZBZNCAPDSJWOW-IZZNHLLZSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903791 553702536 /nfs/dbraw/zinc/70/25/36/553702536.db2.gz YLHASALQOBNZNC-LOSJGSFVSA-N 0 2 517.054 6.080 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903781 553702626 /nfs/dbraw/zinc/70/26/26/553702626.db2.gz SHEDTCSKSZTLTC-RPBOFIJWSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903762 553702657 /nfs/dbraw/zinc/70/26/57/553702657.db2.gz SWEHSUBPUWDPSY-KAYWLYCHSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904030 553703276 /nfs/dbraw/zinc/70/32/76/553703276.db2.gz FJCHWJCMNXVEMS-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903989 553703292 /nfs/dbraw/zinc/70/32/92/553703292.db2.gz MGEBLRLXNNWZFO-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904018 553703328 /nfs/dbraw/zinc/70/33/28/553703328.db2.gz JNSYLBRMPKFHDG-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc(Br)cc1 ZINC000096022041 553719151 /nfs/dbraw/zinc/71/91/51/553719151.db2.gz UNVNYQAHVIRTTQ-UHFFFAOYSA-N 0 2 525.472 6.543 50 0 KKAALN CC(C)c1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000024193010 553790200 /nfs/dbraw/zinc/79/02/00/553790200.db2.gz WXHJGANVNAMHJR-MRXNPFEDSA-N 0 2 510.424 5.300 50 0 KKAALN O=S(=O)(Nc1nccs1)c1ccc(NC(=S)N2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000097948341 553793198 /nfs/dbraw/zinc/79/31/98/553793198.db2.gz CFCMKAJNAIIZKY-UHFFFAOYSA-N 0 2 564.758 5.289 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(OC)ncn4)cc3)c3cc(Br)ccc3n2)cc1 ZINC000097948949 553797948 /nfs/dbraw/zinc/79/79/48/553797948.db2.gz IRUKMVFFBHTSRB-UHFFFAOYSA-N 0 2 620.485 5.525 50 0 KKAALN Cc1ccccc1CN1C(=O)NC(=CC2C(=O)N(c3ccccc3C)N=C2c2ccc(Cl)cc2Cl)C1=O ZINC000097956044 553835757 /nfs/dbraw/zinc/83/57/57/553835757.db2.gz UZKNQPMMYQDPPB-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN Cc1ccccc1CN1C(=O)NC(=Cc2c(=O)n(-c3ccccc3C)[nH]c2-c2ccc(Cl)cc2Cl)C1=O ZINC000097956044 553835759 /nfs/dbraw/zinc/83/57/59/553835759.db2.gz UZKNQPMMYQDPPB-UCQKPKSFSA-N 0 2 533.415 6.261 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)[C@H]4c2ccco2)cc1OC ZINC000097956617 553840155 /nfs/dbraw/zinc/84/01/55/553840155.db2.gz XGZMKTHHRMBIFI-HSZRJFAPSA-N 0 2 540.967 5.835 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC ZINC000097956617 553840158 /nfs/dbraw/zinc/84/01/58/553840158.db2.gz XGZMKTHHRMBIFI-HSZRJFAPSA-N 0 2 540.967 5.835 50 0 KKAALN C[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000097956990 553843567 /nfs/dbraw/zinc/84/35/67/553843567.db2.gz IQGSLXAQJQRQTL-RWGOJESNSA-N 0 2 542.223 6.232 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000097960007 553867604 /nfs/dbraw/zinc/86/76/04/553867604.db2.gz DDHKHSQKRGFJJI-UHFFFAOYSA-N 0 2 603.104 6.454 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1 ZINC000097967385 553917567 /nfs/dbraw/zinc/91/75/67/553917567.db2.gz NGLQIOFVLWATFD-IQANXLHVSA-N 0 2 572.731 7.100 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1cc(Br)cc(Br)c1O ZINC000033353863 553927267 /nfs/dbraw/zinc/92/72/67/553927267.db2.gz GRNKKSCYTGKVTO-UHFFFAOYSA-N 0 2 626.526 8.531 50 0 KKAALN O=C(CSc1nnc(-c2ccccc2)n1C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000033354397 553929697 /nfs/dbraw/zinc/92/96/97/553929697.db2.gz VKHGVDPDGWSRMI-UHFFFAOYSA-N 0 2 584.127 5.425 50 0 KKAALN COc1ccccc1-c1nc(CSc2nc3c([nH]c4sc5c(c34)CCCC5)c(=O)n2-c2ccc(F)c(Cl)c2)c(C)o1 ZINC000033356764 553944114 /nfs/dbraw/zinc/94/41/14/553944114.db2.gz VUEZWEDFGVBOLH-UHFFFAOYSA-N 0 2 607.132 7.864 50 0 KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971997 553964965 /nfs/dbraw/zinc/96/49/65/553964965.db2.gz JCFLIHIWMWPXOJ-RUZDIDTESA-N 0 2 536.580 6.188 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971997 553964969 /nfs/dbraw/zinc/96/49/69/553964969.db2.gz JCFLIHIWMWPXOJ-RUZDIDTESA-N 0 2 536.580 6.188 50 0 biogenic KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1cc(C(C)(C)C)ccc1C)CCCC2 ZINC000097982526 554003117 /nfs/dbraw/zinc/00/31/17/554003117.db2.gz RVTJLZZCGLVXCI-UHFFFAOYSA-N 0 2 578.760 6.897 50 0 KKAALN O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F ZINC000097982925 554006668 /nfs/dbraw/zinc/00/66/68/554006668.db2.gz DADLFBYSPICXBV-UHFFFAOYSA-N 0 2 584.066 5.236 50 0 KKAALN COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986443 554024079 /nfs/dbraw/zinc/02/40/79/554024079.db2.gz FFPOFFWKSHSDKU-QTEQDKRBSA-N 0 2 540.947 5.093 50 0 KKAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=S)Nc4cc5oc6ccccc6c5cc4OC)CC3)cc21 ZINC000098000326 554050168 /nfs/dbraw/zinc/05/01/68/554050168.db2.gz WWFLCWXOVLOONO-UHFFFAOYSA-N 0 2 574.634 5.286 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1c(F)cccc1F ZINC000035829506 554079549 /nfs/dbraw/zinc/07/95/49/554079549.db2.gz JJIJVCKRANYRKL-BKUYFWCQSA-N 0 2 506.896 5.269 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1c(F)cccc1F ZINC000035829506 554079552 /nfs/dbraw/zinc/07/95/52/554079552.db2.gz JJIJVCKRANYRKL-BKUYFWCQSA-N 0 2 506.896 5.269 50 0 KKAALN COc1ccc(N2C(=O)C(c3c(=O)n(-c4ccc(Cl)cc4)[nH]c3C(C)C)=C(N3CCC(C)CC3)C2=O)c(OC)c1 ZINC000098012490 554091169 /nfs/dbraw/zinc/09/11/69/554091169.db2.gz ZUPJNDUSFCITTK-UHFFFAOYSA-N 0 2 565.070 5.388 50 0 KKAALN CCOc1cc(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2c(C)n(C)n(-c3ccccc3)c2=O)cc(Br)c1OCC ZINC000098044626 554129216 /nfs/dbraw/zinc/12/92/16/554129216.db2.gz FFDZZSIWZXPEGY-UHFFFAOYSA-N 0 2 631.571 6.022 50 0 KKAALN Cc1ccc(-c2csc3nc(SCC(=O)Nc4c(Cl)cccc4Cl)n(-c4ccccc4)c(=O)c23)o1 ZINC000098044629 554129227 /nfs/dbraw/zinc/12/92/27/554129227.db2.gz IJRUYKIQLOEYOL-UHFFFAOYSA-N 0 2 542.469 7.053 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(Cl)cc1Cl ZINC000100168039 554237641 /nfs/dbraw/zinc/23/76/41/554237641.db2.gz QCWRJFICBUVPJI-UHFFFAOYSA-N 0 2 531.436 6.118 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000100168057 554237699 /nfs/dbraw/zinc/23/76/99/554237699.db2.gz HYXGVONLFLGHJA-UHFFFAOYSA-N 0 2 575.887 6.227 50 0 KKAALN COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC ZINC000100249355 554262010 /nfs/dbraw/zinc/26/20/10/554262010.db2.gz UKWNPFYGPAHXOP-UHFFFAOYSA-N 0 2 622.677 6.903 50 0 biogenic,in-vitro KKAALN CN(C(=O)OC(C)(C)C)[C@@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000038529117 554274934 /nfs/dbraw/zinc/27/49/34/554274934.db2.gz SWXYPSNTJGPVOJ-MHZLTWQESA-N 0 2 511.622 5.586 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000040485276 554286935 /nfs/dbraw/zinc/28/69/35/554286935.db2.gz ZWZYRSZVZBEQLB-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 ZINC000040485267 554286983 /nfs/dbraw/zinc/28/69/83/554286983.db2.gz BAEYWRQTLUNWQN-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000040485270 554287129 /nfs/dbraw/zinc/28/71/29/554287129.db2.gz ZWZYRSZVZBEQLB-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535582 554411982 /nfs/dbraw/zinc/41/19/82/554411982.db2.gz RKMCCXCTCNYJFO-ILBGXUMGSA-N 0 2 505.405 6.364 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Br)cc1 ZINC000100561182 554418020 /nfs/dbraw/zinc/41/80/20/554418020.db2.gz DQEBNYUPAXUATN-UHFFFAOYSA-N 0 2 515.411 6.029 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000100981755 554547781 /nfs/dbraw/zinc/54/77/81/554547781.db2.gz LMDPAMFIJOFDSR-UHFFFAOYSA-N 0 2 590.054 5.342 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OC ZINC000101289554 554707247 /nfs/dbraw/zinc/70/72/47/554707247.db2.gz FIQXLMRBKZELMK-BVAGGSTKSA-N 0 2 528.634 5.190 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101289926 554707350 /nfs/dbraw/zinc/70/73/50/554707350.db2.gz GEKURBNZFBEVIG-DHIUTWEWSA-N 0 2 523.445 6.171 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290374 554707759 /nfs/dbraw/zinc/70/77/59/554707759.db2.gz VPYJETUFFLWKMW-FTJBHMTQSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290370 554707788 /nfs/dbraw/zinc/70/77/88/554707788.db2.gz VPYJETUFFLWKMW-CLJLJLNGSA-N 0 2 563.079 5.925 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101291708 554708641 /nfs/dbraw/zinc/70/86/41/554708641.db2.gz VQVIDJQLNDFBRO-DQEYMECFSA-N 0 2 551.043 6.056 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293416 554710061 /nfs/dbraw/zinc/71/00/61/554710061.db2.gz JTSYKCPHUCGHCJ-CLJLJLNGSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101294182 554710678 /nfs/dbraw/zinc/71/06/78/554710678.db2.gz IXAOOXUVRFAYGP-LOSJGSFVSA-N 0 2 567.498 6.488 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101294204 554710936 /nfs/dbraw/zinc/71/09/36/554710936.db2.gz ONPGTSBTLYCDDT-DQEYMECFSA-N 0 2 551.043 5.974 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101295380 554712013 /nfs/dbraw/zinc/71/20/13/554712013.db2.gz GGTFMWKOCGVXAN-IZZNHLLZSA-N 0 2 540.645 5.350 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3OC)S2)cc1 ZINC000101295335 554712027 /nfs/dbraw/zinc/71/20/27/554712027.db2.gz BOFCHTQOBUMHAD-RSXGOPAZSA-N 0 2 547.080 6.089 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000101295454 554712033 /nfs/dbraw/zinc/71/20/33/554712033.db2.gz YGZSWJJNARQUML-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101295433 554712040 /nfs/dbraw/zinc/71/20/40/554712040.db2.gz BGIWRPRSZRIGDV-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000101295463 554712299 /nfs/dbraw/zinc/71/22/99/554712299.db2.gz YGZSWJJNARQUML-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1[nH]c2c(cccc2C(F)(F)F)c1CCNC(Nc1ccccc1Cl)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101378192 554747367 /nfs/dbraw/zinc/74/73/67/554747367.db2.gz DOBPNPUVKYNKSH-LCUIJRPUSA-N 0 2 596.009 6.196 50 0 KKAALN Cc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)NC(=O)N(c3ccccc3C(F)(F)F)C2=O)cc1 ZINC000101380700 554747898 /nfs/dbraw/zinc/74/78/98/554747898.db2.gz YWMARNSIEQCTQM-IZHYLOQSSA-N 0 2 532.522 5.322 50 0 KKAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380728 554748034 /nfs/dbraw/zinc/74/80/34/554748034.db2.gz WFYXJOJTQXQTTN-MVJHLKBCSA-N 0 2 605.094 6.535 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(Br)cc43)c3ccccc3)C2=O)cc1 ZINC000101380826 554748039 /nfs/dbraw/zinc/74/80/39/554748039.db2.gz AMOMNAMPRDWMKI-OCEACIFDSA-N 0 2 573.447 5.074 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c3ccccc3)C2=O)cc1 ZINC000101380807 554748043 /nfs/dbraw/zinc/74/80/43/554748043.db2.gz JPQDNGQZKHDSCT-QNEJGDQOSA-N 0 2 586.648 5.582 50 0 KKAALN COc1ccc2[nH]cc(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380774 554748101 /nfs/dbraw/zinc/74/81/01/554748101.db2.gz WUQIZESDWXRAAX-OCOZRVBESA-N 0 2 593.865 5.419 50 0 KKAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccccc1 ZINC000101382593 554748781 /nfs/dbraw/zinc/74/87/81/554748781.db2.gz VQMOQPMNKJWETM-MRCUWXFGSA-N 0 2 514.891 5.055 50 0 KKAALN COc1ccc(NC(=O)c2cc3cc4c5c(c3o/c2=N\c2ccc(F)cc2F)CCCN5CCC4)cc1OC ZINC000101433680 554771899 /nfs/dbraw/zinc/77/18/99/554771899.db2.gz VQJBUMYRPCARSE-BVNFUTIRSA-N 0 2 531.559 5.912 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(F)cc1 ZINC000101582940 554800783 /nfs/dbraw/zinc/80/07/83/554800783.db2.gz XSEXWXMUNQCLQM-UHFFFAOYSA-N 0 2 569.976 6.905 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2cccc(F)c2)nn1-c1ccc(C)cc1 ZINC000101582911 554800827 /nfs/dbraw/zinc/80/08/27/554800827.db2.gz BULQGEJLGGHNKR-UHFFFAOYSA-N 0 2 539.994 7.485 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1 ZINC000101616369 554806106 /nfs/dbraw/zinc/80/61/06/554806106.db2.gz PBVKCBKGXICVAS-UHFFFAOYSA-N 0 2 586.648 6.494 50 0 KKAALN CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000101670626 554824017 /nfs/dbraw/zinc/82/40/17/554824017.db2.gz YJUDNCXMAMUTNM-WFPUBZAHSA-N 0 2 589.489 6.695 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969384 554854882 /nfs/dbraw/zinc/85/48/82/554854882.db2.gz YIQLHTLFJYRQHQ-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969430 554855065 /nfs/dbraw/zinc/85/50/65/554855065.db2.gz PDHYTTLTUYPLOP-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969443 554855109 /nfs/dbraw/zinc/85/51/09/554855109.db2.gz IMMPRSQPOFUWDA-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969529 554855303 /nfs/dbraw/zinc/85/53/03/554855303.db2.gz RSSHAMFVPJXSIX-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101969511 554855349 /nfs/dbraw/zinc/85/53/49/554855349.db2.gz DYJCJNKNADSXFE-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101969649 554855424 /nfs/dbraw/zinc/85/54/24/554855424.db2.gz KQVXJPIFWLDAKN-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969663 554855539 /nfs/dbraw/zinc/85/55/39/554855539.db2.gz OXZPLGYQBLTDFE-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969786 554855546 /nfs/dbraw/zinc/85/55/46/554855546.db2.gz UFFRIQSKMCZCFW-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969826 554855806 /nfs/dbraw/zinc/85/58/06/554855806.db2.gz GOVAXKZUMCGZLP-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969795 554855870 /nfs/dbraw/zinc/85/58/70/554855870.db2.gz UEBNWDMAIORZJJ-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969851 554855888 /nfs/dbraw/zinc/85/58/88/554855888.db2.gz XRUYBOCNLRRRKL-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970185 554856461 /nfs/dbraw/zinc/85/64/61/554856461.db2.gz XQTIVIIRMYMTQX-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101970306 554856965 /nfs/dbraw/zinc/85/69/65/554856965.db2.gz OBYPRLXECXKBTO-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000101970361 554857012 /nfs/dbraw/zinc/85/70/12/554857012.db2.gz REYGPDAXXHNKNK-DNQXCXABSA-N 0 2 539.007 6.105 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970443 554857145 /nfs/dbraw/zinc/85/71/45/554857145.db2.gz XMRFMBMHUIXGCS-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1cccc(F)c1 ZINC000101970459 554857357 /nfs/dbraw/zinc/85/73/57/554857357.db2.gz JBBNWDOUANRZKM-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000101970635 554857709 /nfs/dbraw/zinc/85/77/09/554857709.db2.gz NNJSOKDIPMQVES-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970786 554857938 /nfs/dbraw/zinc/85/79/38/554857938.db2.gz FVHJDBCQMOOJIU-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000101970743 554857952 /nfs/dbraw/zinc/85/79/52/554857952.db2.gz JFHLJJGBSNPWMI-UPVQGACJSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000101970763 554857968 /nfs/dbraw/zinc/85/79/68/554857968.db2.gz HMLHMQVCMHXYKQ-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000101970875 554858372 /nfs/dbraw/zinc/85/83/72/554858372.db2.gz ZSOBBXBAIMVJPK-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)c1 ZINC000101970972 554858669 /nfs/dbraw/zinc/85/86/69/554858669.db2.gz RYSGOGRPSHTAMJ-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101971664 554859594 /nfs/dbraw/zinc/85/95/94/554859594.db2.gz PJNQTXWOWDZIQB-RSXGOPAZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971692 554859639 /nfs/dbraw/zinc/85/96/39/554859639.db2.gz SMOQTZODTDEYRZ-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101971727 554859798 /nfs/dbraw/zinc/85/97/98/554859798.db2.gz QDXMUTAPWUSBME-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101972239 554860028 /nfs/dbraw/zinc/86/00/28/554860028.db2.gz LORQVQLZWUFAEN-CLJLJLNGSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972293 554860051 /nfs/dbraw/zinc/86/00/51/554860051.db2.gz UGQZBGRTUUDXMX-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972068 554860100 /nfs/dbraw/zinc/86/01/00/554860100.db2.gz VOUDDNJPKMXAMR-ZEQKJWHPSA-N 0 2 526.618 5.156 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972310 554860114 /nfs/dbraw/zinc/86/01/14/554860114.db2.gz XDPSRVAQCZFMPU-CLJLJLNGSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972448 554860641 /nfs/dbraw/zinc/86/06/41/554860641.db2.gz UFWDDRBVNKJMGK-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972473 554860671 /nfs/dbraw/zinc/86/06/71/554860671.db2.gz GWNNUHUHDXVZIW-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972714 554860978 /nfs/dbraw/zinc/86/09/78/554860978.db2.gz FWODGPONXMSNCE-JWQCQUIFSA-N 0 2 534.588 5.460 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972825 554861411 /nfs/dbraw/zinc/86/14/11/554861411.db2.gz JNJGVFDPNGCQAD-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973414 554862355 /nfs/dbraw/zinc/86/23/55/554862355.db2.gz ATLRYIAFWLEYIU-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(-n2nnnc2SCc2ccc(C(=O)N3C4CCC3CC(Oc3ccc(F)cc3F)C4)cc2)cc1 ZINC000102374836 554917879 /nfs/dbraw/zinc/91/78/79/554917879.db2.gz QWZXYOVYWNTCMD-GOTSBHOMSA-N 0 2 563.630 5.456 50 0 KKAALN C[C@@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000102436048 554928006 /nfs/dbraw/zinc/92/80/06/554928006.db2.gz VLAVCHFWXSODOZ-FQEVSTJZSA-N 0 2 603.125 6.481 50 0 KKAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000102447144 554930816 /nfs/dbraw/zinc/93/08/16/554930816.db2.gz XRCIOPLUIOWBCM-UHFFFAOYSA-N 0 2 600.722 5.716 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccc(F)cc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102559233 554966390 /nfs/dbraw/zinc/96/63/90/554966390.db2.gz VSOFPIDYBZBJCZ-ALBQUZEBSA-N 0 2 555.030 6.397 50 0 KKAALN O=C1N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1c1ccc(Cl)cc1 ZINC000102856356 555087745 /nfs/dbraw/zinc/08/77/45/555087745.db2.gz SQXZEYHRETUFRM-BBTUJRGHSA-N 0 2 515.340 6.076 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)N3CCCCC3)c(Cl)cc2Cl)cc1Cl ZINC000102975354 555185487 /nfs/dbraw/zinc/18/54/87/555185487.db2.gz WAKYCUPWFPNKAT-ZDUSSCGKSA-N 0 2 579.886 5.023 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cc(Cl)ccc2OC)c1=O ZINC000102988326 555191593 /nfs/dbraw/zinc/19/15/93/555191593.db2.gz LELSCYHLFHOXFM-UHFFFAOYSA-N 0 2 573.816 6.004 50 0 KKAALN CN(CC(=O)Nc1ccc(Cl)cc1)C(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000103000334 555200100 /nfs/dbraw/zinc/20/01/00/555200100.db2.gz BVACYNRDLIGDMV-UHFFFAOYSA-N 0 2 532.858 5.220 50 0 KKAALN COc1ccc(C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000103124839 555292744 /nfs/dbraw/zinc/29/27/44/555292744.db2.gz BLXBCKIRJHDQLY-UHFFFAOYSA-N 0 2 502.521 5.553 50 0 KKAALN O=C1OC2(c3c1c(Cl)c(Cl)c(Cl)c3Cl)c1cc(I)c(O)c(I)c1Oc1c(I)c(O)c(I)cc12 ZINC000150338564 562843125 /nfs/dbraw/zinc/84/31/25/562843125.db2.gz IICCLYANAQEHCI-UHFFFAOYSA-N 0 2 973.675 8.698 50 0 aggregator,in-man KKAALN O=C(N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)N[C@@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000150351728 571462234 /nfs/dbraw/zinc/46/22/34/571462234.db2.gz SHHDVDUMCZRGRP-ZIAGYGMSSA-N 0 2 711.730 9.823 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392227 571474396 /nfs/dbraw/zinc/47/43/96/571474396.db2.gz GGPFCCSWAQSKDR-BVRKHOPBSA-N 0 2 768.868 7.142 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392227 571474397 /nfs/dbraw/zinc/47/43/97/571474397.db2.gz GGPFCCSWAQSKDR-BVRKHOPBSA-N 0 2 768.868 7.142 50 0 KKAALN CCOC(=O)[C@@](O)(c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1)C(F)(F)F ZINC000150417974 571486284 /nfs/dbraw/zinc/48/62/84/571486284.db2.gz YDGJUENZRLIIMV-DEOSSOPVSA-N 0 2 625.423 5.250 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)Nc3cccc(Cl)c3)c(Cl)cc2Cl)c1 ZINC000150422451 571488425 /nfs/dbraw/zinc/48/84/25/571488425.db2.gz FZBLOGSNBTWEOO-UHFFFAOYSA-N 0 2 726.060 6.346 50 0 KKAALN N=c1n(-c2ccccc2)c(O)c(C(c2ccc(F)cc2)c2c(O)n(-c3ccccc3)c(=N)n(-c3ccccc3)c2=O)c(=O)n1-c1ccccc1 ZINC000150423533 571488807 /nfs/dbraw/zinc/48/88/07/571488807.db2.gz PMDFWIHJFAWRNZ-UHFFFAOYSA-N 0 2 664.697 5.259 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000150449272 571502043 /nfs/dbraw/zinc/50/20/43/571502043.db2.gz NSRJGOZXOIHXPE-HHHXNRCGSA-N 0 2 683.856 5.578 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC(C)(C)C1 ZINC000150449272 571502044 /nfs/dbraw/zinc/50/20/44/571502044.db2.gz NSRJGOZXOIHXPE-HHHXNRCGSA-N 0 2 683.856 5.578 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(NS(=O)(=O)c4cc(C(C)(C)C)ccc4C)cc3)ccc2OC)cc1 ZINC000150452746 571503418 /nfs/dbraw/zinc/50/34/18/571503418.db2.gz QZEPRBMRPFYKJB-UHFFFAOYSA-N 0 2 637.780 6.164 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3cc(C(F)(F)F)ccc3Cl)ccc2OC)cc1Cl ZINC000150467958 571508274 /nfs/dbraw/zinc/50/82/74/571508274.db2.gz OUKVMRCQSWVASA-ZDUSSCGKSA-N 0 2 651.443 6.023 50 0 KKAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3F)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2ccc(C)cc2C)CC1 ZINC000150514189 571520018 /nfs/dbraw/zinc/52/00/18/571520018.db2.gz CHVPWPUCJOTRQQ-UHFFFAOYSA-N 0 2 635.718 5.006 50 0 KKAALN O=S(=O)(Nc1ccc(Cl)cc1)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(Br)ccc2Br)c1 ZINC000150602259 571522721 /nfs/dbraw/zinc/52/27/21/571522721.db2.gz UBBJSJVQEAYNHS-UHFFFAOYSA-N 0 2 665.813 5.303 50 0 KKAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)cc1 ZINC000169691137 571558503 /nfs/dbraw/zinc/55/85/03/571558503.db2.gz MUYNTSPHTINIKT-RZPFDVGOSA-N 0 2 578.444 5.339 50 0 KKAALN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccncc3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000245310794 572228864 /nfs/dbraw/zinc/22/88/64/572228864.db2.gz KSEFCHOPRDBGJY-HEFUCBFLSA-N 0 2 541.607 5.336 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245326471 572232996 /nfs/dbraw/zinc/23/29/96/572232996.db2.gz KRFQUBAXBXCNAE-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245326471 572233001 /nfs/dbraw/zinc/23/30/01/572233001.db2.gz KRFQUBAXBXCNAE-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1O ZINC000253404091 572285903 /nfs/dbraw/zinc/28/59/03/572285903.db2.gz HQQXFCCWGHJWBJ-HXUWFJFHSA-N 0 2 515.562 5.120 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1O ZINC000253404091 572285905 /nfs/dbraw/zinc/28/59/05/572285905.db2.gz HQQXFCCWGHJWBJ-HXUWFJFHSA-N 0 2 515.562 5.120 50 0 KKAALN COc1ccc2cc([C@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c(N3CCCCC3)nc2c1 ZINC000253411109 572287492 /nfs/dbraw/zinc/28/74/92/572287492.db2.gz OEXJHBCKFWBUNZ-MHZLTWQESA-N 0 2 633.745 6.953 50 0 KKAALN COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)ccc1O ZINC000253414383 572288901 /nfs/dbraw/zinc/28/89/01/572288901.db2.gz XHFKVCPLDKGMLH-HXUWFJFHSA-N 0 2 515.562 5.120 50 0 KKAALN COc1cc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)ccc1O ZINC000253414383 572288903 /nfs/dbraw/zinc/28/89/03/572288903.db2.gz XHFKVCPLDKGMLH-HXUWFJFHSA-N 0 2 515.562 5.120 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)cc2c1 ZINC000253623878 572301810 /nfs/dbraw/zinc/30/18/10/572301810.db2.gz RRMHHQDSSLGUQE-QFIPXVFZSA-N 0 2 566.610 5.668 50 0 KKAALN COc1ccc2[nH]c(=O)c([C@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)cc2c1 ZINC000253623878 572301811 /nfs/dbraw/zinc/30/18/11/572301811.db2.gz RRMHHQDSSLGUQE-QFIPXVFZSA-N 0 2 566.610 5.668 50 0 KKAALN O=C(NCCCCNC(=O)/C(=C\c1ccc(OC(F)F)cc1)c1ccccc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000150648260 1071176492 /nfs/dbraw/zinc/17/64/92/1071176492.db2.gz AJMJSRCYPLLTSL-FNKNYVMZSA-N 0 2 632.654 7.683 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2ccc(N=NCc3cc(Br)cc(Br)c3O)c([N+](=O)[O-])c2)c(C)c1 ZINC000254396172 1072852098 /nfs/dbraw/zinc/85/20/98/1072852098.db2.gz HZPSRKKMCPLEMQ-UHFFFAOYSA-N 0 2 598.273 5.689 50 0 KKAALN CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1)c1ccc2ccccc2c1OC(F)F ZINC000254714555 1072872390 /nfs/dbraw/zinc/87/23/90/1072872390.db2.gz LAWRSSQDBJUXIC-UHFFFAOYSA-N 0 2 560.966 6.640 50 0 KKAALN C[C@]12C(=O)[C@](C)(C(c3ccccc3)=C1c1ccccc1)[C@H]1C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12 ZINC000000656961 551514012 /nfs/dbraw/zinc/51/40/12/551514012.db2.gz RSCDMDSPNONARK-RRDXFFBTSA-N 0 2 501.504 6.031 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)cc4C)nc4ccccc43)cc2)no1 ZINC000000671945 551519500 /nfs/dbraw/zinc/51/95/00/551519500.db2.gz COFXHMAGNCARMW-UHFFFAOYSA-N 0 2 512.591 5.868 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)c1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000000998011 551595182 /nfs/dbraw/zinc/59/51/82/551595182.db2.gz AWKRMXBBBHBACW-UHFFFAOYSA-N 0 2 553.811 5.662 50 0 KKAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ccc(Cl)cc1)cc2S(=O)(=O)Nc1ccc(Cl)cc1 ZINC000001220921 551627971 /nfs/dbraw/zinc/62/79/71/551627971.db2.gz ISIOEVJROSKLQL-UHFFFAOYSA-N 0 2 548.429 5.314 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001226925 551629163 /nfs/dbraw/zinc/62/91/63/551629163.db2.gz MYUSHFZZUDINPV-UHFFFAOYSA-N 0 2 534.233 5.699 50 0 KKAALN COc1ccc(Cn2c3nc4ccccc4nc3c(S(=O)(=O)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001235361 551629701 /nfs/dbraw/zinc/62/97/01/551629701.db2.gz SXHWEEVBICCDDK-UHFFFAOYSA-N 0 2 584.679 5.275 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2C[C@@H]2CCCO2)cc1 ZINC000001269720 551634359 /nfs/dbraw/zinc/63/43/59/551634359.db2.gz KDTJHRAYXUMMRT-NRFANRHFSA-N 0 2 576.700 5.014 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000001270400 551634678 /nfs/dbraw/zinc/63/46/78/551634678.db2.gz RGCNFJYWNDHKIS-QHCPKHFHSA-N 0 2 555.447 5.400 50 0 KKAALN CCCc1[nH+]c2c(cc(-c3nc4ccccc4n3C)cc2C)n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1 ZINC000001530886 551683786 /nfs/dbraw/zinc/68/37/86/551683786.db2.gz RMMXLENWKUUMAY-UHFFFAOYSA-N 0 2 514.629 7.264 50 0 fda KKAALN COc1ccc(CC(=O)NCc2ccccc2-c2ccccc2C(=O)NCc2ccc(F)cc2F)cc1 ZINC000001554179 551684057 /nfs/dbraw/zinc/68/40/57/551684057.db2.gz IXKPEYHRIVQTCU-UHFFFAOYSA-N 0 2 500.545 5.429 50 0 KKAALN CCCCCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000001872429 551720069 /nfs/dbraw/zinc/72/00/69/551720069.db2.gz LBXJLKXGPLXWTA-UHFFFAOYSA-N 0 2 560.651 6.114 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001897247 551728775 /nfs/dbraw/zinc/72/87/75/551728775.db2.gz LEWOIHLFDUTZAO-UHFFFAOYSA-N 0 2 582.707 5.769 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001919961 551734349 /nfs/dbraw/zinc/73/43/49/551734349.db2.gz CQIMGOGKUBGVES-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN CCSc1nnc2c(n1)O[C@@H](c1c(Br)cc(Br)c(O)c1Br)Nc1ccccc1-2 ZINC000001948273 551735132 /nfs/dbraw/zinc/73/51/32/551735132.db2.gz DOZPBKPNNVFGLJ-INIZCTEOSA-N 0 2 589.107 6.147 50 0 KKAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1-c1ccc(C(C)(C)C)cc1 ZINC000002101395 551762294 /nfs/dbraw/zinc/76/22/94/551762294.db2.gz CKYWXBBIWDGYMW-UHFFFAOYSA-N 0 2 514.669 5.957 50 0 KKAALN Oc1c(Br)cc(-c2cc(Br)c(O)c(Br)c2O)c(O)c1Br ZINC000002121379 551770660 /nfs/dbraw/zinc/77/06/60/551770660.db2.gz OCOSYMCDPNAWPA-UHFFFAOYSA-N 0 2 533.792 5.226 50 0 in-vitro KKAALN CCCCOc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000002196915 551792145 /nfs/dbraw/zinc/79/21/45/551792145.db2.gz HKGPHUKCZKDUGD-UHFFFAOYSA-N 0 2 505.600 5.312 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1Br)c1ccccc1 ZINC000002422412 552115959 /nfs/dbraw/zinc/11/59/59/552115959.db2.gz XRHLGJXHVRPZDH-UHFFFAOYSA-N 0 2 534.233 5.699 50 0 KKAALN Cc1cc(C)c2c(c1)-c1c(=S)n(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)sc1C(C)(C)N2 ZINC000002445444 552120953 /nfs/dbraw/zinc/12/09/53/552120953.db2.gz XWTWXIINBLZXPR-UHFFFAOYSA-N 0 2 514.723 6.470 50 0 KKAALN O=S(=O)(Nc1ccccc1)c1cc(S(=O)(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)ccc1Cl ZINC000002468952 552124698 /nfs/dbraw/zinc/12/46/98/552124698.db2.gz QCCYLIPIWNIJLY-UHFFFAOYSA-N 0 2 597.523 5.428 50 0 KKAALN CCOC(=O)c1c(-c2ccccc2)csc1Nc1nc(S(=O)(=O)c2ccccc2)c(Cl)s1 ZINC000002694740 552159169 /nfs/dbraw/zinc/15/91/69/552159169.db2.gz HZBCYTPGNOYOOM-UHFFFAOYSA-N 0 2 505.042 6.278 50 0 KKAALN Cc1cc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3c(C)cc(C)cc3C)c3cccc4c3c2NC4=O)c(C)c1 ZINC000002954876 552230428 /nfs/dbraw/zinc/23/04/28/552230428.db2.gz VNGRQFIGVCANMR-UHFFFAOYSA-N 0 2 563.701 5.858 50 0 KKAALN CCN(CCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)c1cccc(C)c1 ZINC000002973497 552245170 /nfs/dbraw/zinc/24/51/70/552245170.db2.gz YEWOJXFCYYWRPI-UHFFFAOYSA-N 0 2 521.086 5.342 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Br)cc(Br)c1O ZINC000003131077 552292423 /nfs/dbraw/zinc/29/24/23/552292423.db2.gz GIBYUDMEGOAJMB-UHFFFAOYSA-N 0 2 544.026 6.707 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000003216216 552307889 /nfs/dbraw/zinc/30/78/89/552307889.db2.gz YAHVQVPWNWGJOO-UHFFFAOYSA-N 0 2 582.607 5.016 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)cc(Cl)c3)c(Cl)cc2Cl)cc1Cl ZINC000003226182 552312797 /nfs/dbraw/zinc/31/27/97/552312797.db2.gz PLQLAAUYZZQMNT-UHFFFAOYSA-N 0 2 584.692 7.024 50 0 KKAALN O=C(Nc1ccccc1Cl)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2Cl)c1=O ZINC000003251782 552322776 /nfs/dbraw/zinc/32/27/76/552322776.db2.gz XTPQGCGDVADVFB-UHFFFAOYSA-N 0 2 513.764 5.987 50 0 KKAALN O=C(Nc1cccc(Cl)c1)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cccc(Cl)c2)c1=O ZINC000003339170 552362191 /nfs/dbraw/zinc/36/21/91/552362191.db2.gz MGDCJHCLCQIHIG-UHFFFAOYSA-N 0 2 558.215 6.096 50 0 KKAALN CCOc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2cccc(Br)c2)c3=O)cc1 ZINC000003632194 552397666 /nfs/dbraw/zinc/39/76/66/552397666.db2.gz TWHLMASDMOUTIA-UHFFFAOYSA-N 0 2 510.413 5.147 50 0 KKAALN O=C(NCCc1ccc(Cl)cc1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632211 552397712 /nfs/dbraw/zinc/39/77/12/552397712.db2.gz MEWDKGWVFOESMN-UHFFFAOYSA-N 0 2 528.859 5.496 50 0 KKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)Nc1ccccc1-c1ccccc1 ZINC000004529173 552463175 /nfs/dbraw/zinc/46/31/75/552463175.db2.gz SIIZXLXWUMGVHH-SFHVURJKSA-N 0 2 506.605 5.400 50 0 KKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Oc2ccccc2)c1 ZINC000004647491 552470702 /nfs/dbraw/zinc/47/07/02/552470702.db2.gz PLYUSYNGZYNFOH-QGZVFWFLSA-N 0 2 557.049 6.179 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@@H](C)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000006023846 552520578 /nfs/dbraw/zinc/52/05/78/552520578.db2.gz AQPNZMHYGDKXNX-QFIPXVFZSA-N 0 2 582.707 6.136 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)/C(=C\c1cccc(Br)c1)NC(=O)c1ccccc1 ZINC000006089008 552531084 /nfs/dbraw/zinc/53/10/84/552531084.db2.gz YFNQLBRSAMQXAK-CJLVFECKSA-N 0 2 583.489 5.116 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(C)cc1)C[C@@H](C)CC2 ZINC000006115890 552534834 /nfs/dbraw/zinc/53/48/34/552534834.db2.gz FBTIJAAXOZSZLP-KRWDZBQOSA-N 0 2 536.679 5.846 50 0 KKAALN CCc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)cc1 ZINC000006144089 552545397 /nfs/dbraw/zinc/54/53/97/552545397.db2.gz AWPHJFVZEOXQDO-ZDUSSCGKSA-N 0 2 527.451 5.602 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CC[C@H](C)C2 ZINC000006144341 552546082 /nfs/dbraw/zinc/54/60/82/552546082.db2.gz VZOBAZIYOBMZGM-JKSUJKDBSA-N 0 2 576.718 5.096 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)CCCC2 ZINC000006146103 552547712 /nfs/dbraw/zinc/54/77/12/552547712.db2.gz NLTCXLHJESQGDK-UHFFFAOYSA-N 0 2 565.677 5.250 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(-c2cccc(C(F)(F)F)c2)c1NS(=O)(=O)c1ccccc1 ZINC000006147240 552548816 /nfs/dbraw/zinc/54/88/16/552548816.db2.gz XRDHKNNJXWMUPH-UHFFFAOYSA-N 0 2 540.523 5.570 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)sc2c1CCCC2 ZINC000006152774 552551808 /nfs/dbraw/zinc/55/18/08/552551808.db2.gz GEARXGWCZGWGHE-CQSZACIVSA-N 0 2 597.136 5.503 50 0 KKAALN COc1cc2c(cc1NS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)Nc3cccc4ccccc43)c1)oc1ccccc12 ZINC000006244409 552573229 /nfs/dbraw/zinc/57/32/29/552573229.db2.gz WWWIINBPRXPFEF-FQEVSTJZSA-N 0 2 594.645 6.733 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OS(=O)(=O)c2ccccc2)cc1 ZINC000008425509 553015590 /nfs/dbraw/zinc/01/55/90/553015590.db2.gz GMMJZHHPRTUWNP-UHFFFAOYSA-N 0 2 592.677 6.034 50 0 KKAALN CCOc1cccc2c1NC(C)(C)c1ss/c(=N\c3ccc(S(=O)(=O)Nc4nccs4)cc3)c1-2 ZINC000008432147 553025143 /nfs/dbraw/zinc/02/51/43/553025143.db2.gz QAUMGBFGXAJHPO-DAFNUICNSA-N 0 2 530.722 6.026 50 0 KKAALN CCCCOc1ccc(Br)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000008461784 553075183 /nfs/dbraw/zinc/07/51/83/553075183.db2.gz ZSLWXIFZUWAUKP-UHFFFAOYSA-N 0 2 587.518 7.208 50 0 KKAALN CCOc1cc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)ccc1O ZINC000008606338 553098186 /nfs/dbraw/zinc/09/81/86/553098186.db2.gz FUTOZTYQOAOWBK-XMMPIXPASA-N 0 2 524.802 6.347 50 0 aggregator KKAALN O=C([O-])[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000008627797 553104751 /nfs/dbraw/zinc/10/47/51/553104751.db2.gz OJBZHLUHWUVJEL-KXQOOQHDSA-N 0 2 605.803 8.747 50 0 KKAALN Cc1ccc(-c2nnc(N(NC(=S)C(=O)Nc3ccccc3)c3ccccc3)n2-c2ccccc2)cc1 ZINC000008685062 553113956 /nfs/dbraw/zinc/11/39/56/553113956.db2.gz RZTJQNMYXHHCSC-UHFFFAOYSA-N 0 2 504.619 5.852 50 0 aggregator KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1C(F)(F)F)Nc1ccccc1Cl ZINC000008757716 553136800 /nfs/dbraw/zinc/13/68/00/553136800.db2.gz BZZRATLQYKUAQU-MRCUWXFGSA-N 0 2 593.787 5.818 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Cl)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008771885 553141319 /nfs/dbraw/zinc/14/13/19/553141319.db2.gz WEYALOPGFBMHQL-XMMPIXPASA-N 0 2 508.803 6.641 50 0 KKAALN Cc1cccc(Cn2cnc3c2cc(C)c(C)c3NS(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)c1 ZINC000008857014 553167779 /nfs/dbraw/zinc/16/77/79/553167779.db2.gz SVMMGAJCSZGGMQ-UHFFFAOYSA-N 0 2 508.858 6.771 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000009432170 553261460 /nfs/dbraw/zinc/26/14/60/553261460.db2.gz BHPVRAVNUOOEAD-NOZRDPDXSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000009432208 553261693 /nfs/dbraw/zinc/26/16/93/553261693.db2.gz VGCWLYRJLYVDIN-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432246 553261908 /nfs/dbraw/zinc/26/19/08/553261908.db2.gz UJJIFHBNIVCKAX-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 ZINC000009432239 553261924 /nfs/dbraw/zinc/26/19/24/553261924.db2.gz NLEBESCCERWJSL-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432278 553262088 /nfs/dbraw/zinc/26/20/88/553262088.db2.gz CGDXLLWJNXKQLS-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432251 553262195 /nfs/dbraw/zinc/26/21/95/553262195.db2.gz DSOHYDFDZFFFGQ-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009432298 553262517 /nfs/dbraw/zinc/26/25/17/553262517.db2.gz MTJVMNJNJOEMJG-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1C(c1ccco1)c1c3nc(-c4ccc5ccccc5c4O)nn3cnc1O2 ZINC000009448693 553265707 /nfs/dbraw/zinc/26/57/07/553265707.db2.gz HCITZFSAUNGPTQ-XMMPIXPASA-N 0 2 512.529 6.023 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccc2Cl)cc1 ZINC000009679393 553296293 /nfs/dbraw/zinc/29/62/93/553296293.db2.gz QYNVEBKWLXRNIM-AREMUKBSSA-N 0 2 501.970 6.055 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679361 553296337 /nfs/dbraw/zinc/29/63/37/553296337.db2.gz YSKNKTYHIUFWBP-MHZLTWQESA-N 0 2 513.550 5.116 50 0 KKAALN O=C([O-])c1cc([NH2+]Cc2c(OCc3ccccc3Cl)ccc3ccccc32)ccc1N1CCOCC1 ZINC000009892667 553315082 /nfs/dbraw/zinc/31/50/82/553315082.db2.gz LELXVRBUXUAXPH-UHFFFAOYSA-N 0 2 502.998 6.219 50 0 KKAALN CCCOC(=O)c1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000010007382 553325329 /nfs/dbraw/zinc/32/53/29/553325329.db2.gz XVXJMMNMOBZILJ-UHFFFAOYSA-N 0 2 511.003 5.703 50 0 KKAALN CCCC[C@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@@H](CC)CCCC)cc3O)n2)c(O)c1 ZINC000011677894 553340142 /nfs/dbraw/zinc/34/01/42/553340142.db2.gz XVAMCHGMPYWHNL-SVBPBHIXSA-N 0 2 627.826 9.483 50 0 world KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3cccc(Cl)c3C)[nH]2)cc1 ZINC000012112502 553351512 /nfs/dbraw/zinc/35/15/12/553351512.db2.gz KZRMFQXQQNAENF-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3cccc(Cl)c3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112502 553351513 /nfs/dbraw/zinc/35/15/13/553351513.db2.gz KZRMFQXQQNAENF-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN CC(=O)c1cccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012252317 553355585 /nfs/dbraw/zinc/35/55/85/553355585.db2.gz HDDVFTQEELKCQY-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012252317 553355586 /nfs/dbraw/zinc/35/55/86/553355586.db2.gz HDDVFTQEELKCQY-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N3CCOc4ccc(C)cc43)[nH]2)cc1 ZINC000012252216 553355658 /nfs/dbraw/zinc/35/56/58/553355658.db2.gz FOVWANPJXILYKA-UHFFFAOYSA-N 0 2 519.648 5.044 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)N3CCOc4ccc(C)cc43)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012252216 553355659 /nfs/dbraw/zinc/35/56/59/553355659.db2.gz FOVWANPJXILYKA-UHFFFAOYSA-N 0 2 519.648 5.044 50 0 KKAALN CC(=O)c1cccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252962 553355948 /nfs/dbraw/zinc/35/59/48/553355948.db2.gz RUSRFWRILLBSPC-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)c1 ZINC000012252962 553355949 /nfs/dbraw/zinc/35/59/49/553355949.db2.gz RUSRFWRILLBSPC-UHFFFAOYSA-N 0 2 505.621 5.151 50 0 KKAALN O=C(Nc1nnc(C23CC4CC(CC(C4)C2)C3)s1)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000012564293 553396020 /nfs/dbraw/zinc/39/60/20/553396020.db2.gz FQHWDOVFVJUCIE-UHFFFAOYSA-N 0 2 500.671 5.121 50 0 KKAALN Cc1cc2nc(-c3cc(Cl)cc(Cl)c3O)n(-c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2c(C)c1 ZINC000012577786 553398627 /nfs/dbraw/zinc/39/86/27/553398627.db2.gz XMSCNRKDKONEJC-UHFFFAOYSA-N 0 2 511.493 8.622 50 0 KKAALN O=C(Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)Nc1ccc(Cl)c(Cl)c1 ZINC000012799939 553420988 /nfs/dbraw/zinc/42/09/88/553420988.db2.gz ZCQFRQUEYQXWAC-UHFFFAOYSA-N 0 2 504.222 6.282 50 0 KKAALN Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)cc3C)c2=O)c(C)c1 ZINC000016035410 553552012 /nfs/dbraw/zinc/55/20/12/553552012.db2.gz VSLBIUNRBLKENH-UHFFFAOYSA-N 0 2 500.982 5.913 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000020134588 553592963 /nfs/dbraw/zinc/59/29/63/553592963.db2.gz UYBBNNSNAGZWNZ-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN Cn1c(=O)c(C(c2cccc(Cl)c2Cl)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018199919 553610002 /nfs/dbraw/zinc/61/00/02/553610002.db2.gz GWNAQLMPJZYTDJ-UHFFFAOYSA-N 0 2 507.373 5.289 50 0 KKAALN Cn1c(=O)c(C(c2ccc(Cl)cc2Cl)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018199516 553610015 /nfs/dbraw/zinc/61/00/15/553610015.db2.gz RRVIEDVXUFFTIA-UHFFFAOYSA-N 0 2 507.373 5.289 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490538 553660614 /nfs/dbraw/zinc/66/06/14/553660614.db2.gz NXLSZPDVDTUEMK-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490560 553660683 /nfs/dbraw/zinc/66/06/83/553660683.db2.gz JMFBYYCWIZEXNI-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490548 553660688 /nfs/dbraw/zinc/66/06/88/553660688.db2.gz SEPNIRJRMNYOTF-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490616 553661246 /nfs/dbraw/zinc/66/12/46/553661246.db2.gz YBXCZETZKRUQLK-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020490696 553661740 /nfs/dbraw/zinc/66/17/40/553661740.db2.gz QFHNDUXDOSABRO-DQEYMECFSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490779 553662001 /nfs/dbraw/zinc/66/20/01/553662001.db2.gz UEPYKASWMPPSOD-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020490838 553662499 /nfs/dbraw/zinc/66/24/99/553662499.db2.gz DXXYOBFZJITUIW-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490895 553662786 /nfs/dbraw/zinc/66/27/86/553662786.db2.gz JMMMNCCXCNTVFD-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000020490849 553662849 /nfs/dbraw/zinc/66/28/49/553662849.db2.gz DYHSCVCSYNGMJZ-AHWVRZQESA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490869 553662908 /nfs/dbraw/zinc/66/29/08/553662908.db2.gz VULILGZLUPSZMA-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490944 553663268 /nfs/dbraw/zinc/66/32/68/553663268.db2.gz BQZYKZSAQAERAD-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490917 553663296 /nfs/dbraw/zinc/66/32/96/553663296.db2.gz OCOAPPLNYIQFQG-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490940 553663303 /nfs/dbraw/zinc/66/33/03/553663303.db2.gz DHDYUENTGHLPTM-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O ZINC000020490962 553663308 /nfs/dbraw/zinc/66/33/08/553663308.db2.gz QIWOJPPUVCUHNC-ZCYQVOJMSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490921 553663331 /nfs/dbraw/zinc/66/33/31/553663331.db2.gz OCOAPPLNYIQFQG-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020490984 553663678 /nfs/dbraw/zinc/66/36/78/553663678.db2.gz GCDUNJJSKSNRPQ-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000020491025 553664148 /nfs/dbraw/zinc/66/41/48/553664148.db2.gz OMRYGNUCDAPTRY-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491220 553664468 /nfs/dbraw/zinc/66/44/68/553664468.db2.gz GAOBVNDDBUTYPI-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491264 553664714 /nfs/dbraw/zinc/66/47/14/553664714.db2.gz LDPVOHJZQGZXCF-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491224 553664789 /nfs/dbraw/zinc/66/47/89/553664789.db2.gz JIZFZYKRQPOILX-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491412 553665212 /nfs/dbraw/zinc/66/52/12/553665212.db2.gz PMYYDFJUWLWKIW-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN CSc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020849973 553699384 /nfs/dbraw/zinc/69/93/84/553699384.db2.gz ZDSWVBOHRMYAMF-LOSJGSFVSA-N 0 2 514.676 5.895 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903598 553701571 /nfs/dbraw/zinc/70/15/71/553701571.db2.gz ILKNOVDXFYCUSC-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903600 553701588 /nfs/dbraw/zinc/70/15/88/553701588.db2.gz ILKNOVDXFYCUSC-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903640 553701842 /nfs/dbraw/zinc/70/18/42/553701842.db2.gz CNRBTTQPSPNVQX-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000020903688 553701992 /nfs/dbraw/zinc/70/19/92/553701992.db2.gz DHKXZEYAHNJODV-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000020903750 553702164 /nfs/dbraw/zinc/70/21/64/553702164.db2.gz ZBFFXJTUQSIJNZ-RSXGOPAZSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903741 553702318 /nfs/dbraw/zinc/70/23/18/553702318.db2.gz RLSNRDIVUZMRSQ-FTJBHMTQSA-N 0 2 514.626 5.874 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903797 553702570 /nfs/dbraw/zinc/70/25/70/553702570.db2.gz YLHASALQOBNZNC-RPBOFIJWSA-N 0 2 517.054 6.080 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903760 553702600 /nfs/dbraw/zinc/70/26/00/553702600.db2.gz SWEHSUBPUWDPSY-RRPNLBNLSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020903799 553702605 /nfs/dbraw/zinc/70/26/05/553702605.db2.gz QEPKZKSSNHUSPH-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020903976 553702895 /nfs/dbraw/zinc/70/28/95/553702895.db2.gz UTSTUAWRZPKSMQ-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903923 553702975 /nfs/dbraw/zinc/70/29/75/553702975.db2.gz GVJSPWQIAYAKHP-GGAORHGYSA-N 0 2 504.637 5.325 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903925 553703003 /nfs/dbraw/zinc/70/30/03/553703003.db2.gz GVJSPWQIAYAKHP-FYYLOGMGSA-N 0 2 504.637 5.325 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020903978 553703008 /nfs/dbraw/zinc/70/30/08/553703008.db2.gz UTSTUAWRZPKSMQ-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000020903933 553703022 /nfs/dbraw/zinc/70/30/22/553703022.db2.gz AHJCWDQZPSDSKE-IFMALSPDSA-N 0 2 509.056 5.888 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020904058 553703628 /nfs/dbraw/zinc/70/36/28/553703628.db2.gz DIVNVEFPIVNRPM-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904107 553703687 /nfs/dbraw/zinc/70/36/87/553703687.db2.gz URRGQFPBEXVIME-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904076 553703707 /nfs/dbraw/zinc/70/37/07/553703707.db2.gz NTDHYMJLBZESFT-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Br)cc1)C[C@@H](C)CC2 ZINC000096022171 553719984 /nfs/dbraw/zinc/71/99/84/553719984.db2.gz CJFTXMKWODFABS-HNNXBMFYSA-N 0 2 601.548 6.300 50 0 KKAALN COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115763 553726186 /nfs/dbraw/zinc/72/61/86/553726186.db2.gz KCQVQHLXLDYYKF-HXUWFJFHSA-N 0 2 518.562 5.610 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115763 553726187 /nfs/dbraw/zinc/72/61/87/553726187.db2.gz KCQVQHLXLDYYKF-HXUWFJFHSA-N 0 2 518.562 5.610 50 0 biogenic KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Cl)c1)c1cc(Cl)cc(Br)c1O ZINC000097949506 553801921 /nfs/dbraw/zinc/80/19/21/553801921.db2.gz DRTGVXKIBUHUSC-UHFFFAOYSA-N 0 2 538.612 7.708 50 0 KKAALN Cc1ccc(CN2C(=O)NC(=CC3C(=O)N(c4c(Cl)cc(Br)cc4Cl)N=C3c3ccc(Cl)cc3)C2=O)cc1 ZINC000097955940 553835246 /nfs/dbraw/zinc/83/52/46/553835246.db2.gz PITVRVZHLCOIST-UUYOSTAYSA-N 0 2 632.729 7.369 50 0 KKAALN Cc1ccc(CN2C(=O)NC(=Cc3c(=O)n(-c4c(Cl)cc(Br)cc4Cl)[nH]c3-c3ccc(Cl)cc3)C2=O)cc1 ZINC000097955940 553835248 /nfs/dbraw/zinc/83/52/48/553835248.db2.gz PITVRVZHLCOIST-UUYOSTAYSA-N 0 2 632.729 7.369 50 0 KKAALN C[C@H](C(=O)c1ccc(Br)cc1)[C@@H]1c2cc(Br)ccc2OC(=O)[C@@H]1C(=O)c1ccccc1 ZINC000097956988 553843654 /nfs/dbraw/zinc/84/36/54/553843654.db2.gz IQGSLXAQJQRQTL-CUJSYCCXSA-N 0 2 542.223 6.232 50 0 KKAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000097957182 553844775 /nfs/dbraw/zinc/84/47/75/553844775.db2.gz ALYDYVXAQAOJGN-UHFFFAOYSA-N 0 2 538.978 5.215 50 0 KKAALN CCN(CC)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3C(=O)Nc3ccc(N(CC)CC)cc3)c2)cc1 ZINC000029493284 553846280 /nfs/dbraw/zinc/84/62/80/553846280.db2.gz CWNIBJXXBJKMKH-UHFFFAOYSA-N 0 2 648.229 7.338 50 0 KKAALN O=c1/c(=C\c2cc(Br)c(O)c(Br)c2)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000097965531 553905070 /nfs/dbraw/zinc/90/50/70/553905070.db2.gz YENGDYPTUNSUKR-PZDOZLBDSA-N 0 2 600.357 5.611 50 0 KKAALN Cc1ccccc1CSC1=N[C@H](c2ccc(Cl)cc2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2ccc(Cl)cc2)N1 ZINC000033357592 553949401 /nfs/dbraw/zinc/94/94/01/553949401.db2.gz MCQJRJIMEMIHAD-FGZHOGPDSA-N 0 2 553.471 6.170 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000033357641 553949796 /nfs/dbraw/zinc/94/97/96/553949796.db2.gz YVYRRNWMJXMDSZ-PKTZIBPZSA-N 0 2 551.441 5.766 50 0 KKAALN COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971861 553963623 /nfs/dbraw/zinc/96/36/23/553963623.db2.gz KFWLXJJGSKLGFA-HSZRJFAPSA-N 0 2 539.584 5.537 50 0 biogenic KKAALN COC(=O)C[C@H](c1cc2cc(C)ccc2n(CC(C)C)c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971963 553964626 /nfs/dbraw/zinc/96/46/26/553964626.db2.gz KSBGHUMFWWYABO-XMMPIXPASA-N 0 2 553.611 5.846 50 0 biogenic KKAALN COc1c(Br)cc(Cl)cc1S(=O)(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000097976801 553972849 /nfs/dbraw/zinc/97/28/49/553972849.db2.gz FCCDEZBRXLXYFH-UHFFFAOYSA-N 0 2 512.653 5.950 50 0 KKAALN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000097981277 553992697 /nfs/dbraw/zinc/99/26/97/553992697.db2.gz FUVMCYBYFHVZIZ-UHFFFAOYSA-N 0 2 521.831 5.257 50 0 KKAALN Cc1cccc(N2C(=O)C(c3c(=O)n(-c4ccc(Cl)cc4)[nH]c3C(C)C)=C(N3CCC(C)CC3)C2=O)c1 ZINC000035960877 554108768 /nfs/dbraw/zinc/10/87/68/554108768.db2.gz UHPNFZLCIPPOFT-UHFFFAOYSA-N 0 2 519.045 5.680 50 0 KKAALN O=C(c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1)N1c2ccccc2Sc2ccccc21 ZINC000098044637 554129184 /nfs/dbraw/zinc/12/91/84/554129184.db2.gz KMIMZCSKASROOF-UHFFFAOYSA-N 0 2 529.481 6.067 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc(OC)c1OC ZINC000100085313 554208707 /nfs/dbraw/zinc/20/87/07/554208707.db2.gz KUOWSCYCAAGCPB-UHFFFAOYSA-N 0 2 526.593 5.292 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccccc1 ZINC000100168000 554237692 /nfs/dbraw/zinc/23/76/92/554237692.db2.gz FWQIOWRPGICBIE-UHFFFAOYSA-N 0 2 527.415 5.184 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000040484954 554286917 /nfs/dbraw/zinc/28/69/17/554286917.db2.gz SNILAEDHFMHLOL-JWQCQUIFSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000045329105 554311363 /nfs/dbraw/zinc/31/13/63/554311363.db2.gz XKISWHVJIZSPSC-UHFFFAOYSA-N 0 2 526.018 5.486 50 0 in-vitro KKAALN Cc1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000059045658 554371727 /nfs/dbraw/zinc/37/17/27/554371727.db2.gz MNOCIIYDYLYWEU-LHEWISCISA-N 0 2 633.748 7.566 50 0 KKAALN COc1ccc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)c(OC)c1 ZINC000059102784 554378432 /nfs/dbraw/zinc/37/84/32/554378432.db2.gz VGXQCAOSXGWRAE-XMMPIXPASA-N 0 2 524.802 6.260 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccccc2F)cc1 ZINC000100617218 554432995 /nfs/dbraw/zinc/43/29/95/554432995.db2.gz WUIUEFNNXXXENW-UHFFFAOYSA-N 0 2 574.612 6.625 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000101010710 554557675 /nfs/dbraw/zinc/55/76/75/554557675.db2.gz FBNNYUKDYGPPKY-QHCPKHFHSA-N 0 2 508.003 5.105 50 0 KKAALN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)C3=C(O)c4ccccc4CC3)C2=O)c1 ZINC000101091149 554582106 /nfs/dbraw/zinc/58/21/06/554582106.db2.gz WSOZPASTTBPAHE-IADCTJSHSA-N 0 2 532.434 5.205 50 0 KKAALN COc1cc(C2=NO[C@@H]3[C@@H]4C[C@H]([C@H]23)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]42)ccc1OCc1ccccc1 ZINC000101282983 554705443 /nfs/dbraw/zinc/70/54/43/554705443.db2.gz MXCJZYGDZRCJJF-HGCBBKDXSA-N 0 2 546.982 5.241 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289692 554707211 /nfs/dbraw/zinc/70/72/11/554707211.db2.gz FUDBPMBBZUCBEX-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101289917 554707450 /nfs/dbraw/zinc/70/74/50/554707450.db2.gz GEKURBNZFBEVIG-PKTZIBPZSA-N 0 2 523.445 6.171 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000101289882 554707489 /nfs/dbraw/zinc/70/74/89/554707489.db2.gz NCAFUCPLMYBKIO-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1OC ZINC000101289815 554707522 /nfs/dbraw/zinc/70/75/22/554707522.db2.gz ORLZBKYMHZYZHG-ZEQKJWHPSA-N 0 2 563.079 5.844 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290213 554707730 /nfs/dbraw/zinc/70/77/30/554707730.db2.gz IWVXXYRKBVWSRK-KAYWLYCHSA-N 0 2 542.661 5.580 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101290189 554707809 /nfs/dbraw/zinc/70/78/09/554707809.db2.gz HEPKBOKQFUFVDX-RPBOFIJWSA-N 0 2 533.053 5.917 50 0 KKAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F ZINC000101291094 554708273 /nfs/dbraw/zinc/70/82/73/554708273.db2.gz HCHSMBONKRKROV-UHFFFAOYSA-N 0 2 546.443 5.542 50 0 KKAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1ccc(Br)cc1F ZINC000101291094 554708275 /nfs/dbraw/zinc/70/82/75/554708275.db2.gz HCHSMBONKRKROV-UHFFFAOYSA-N 0 2 546.443 5.542 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101292851 554709462 /nfs/dbraw/zinc/70/94/62/554709462.db2.gz FZGXEXVSKDRDTN-BJKOFHAPSA-N 0 2 555.006 5.805 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1OC ZINC000101292935 554709616 /nfs/dbraw/zinc/70/96/16/554709616.db2.gz VQSAHIXOYIKBJM-SHQCIBLASA-N 0 2 560.651 5.638 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293429 554710067 /nfs/dbraw/zinc/71/00/67/554710067.db2.gz NIIOBXFOWNUIQE-RPBOFIJWSA-N 0 2 550.587 5.160 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101294141 554710552 /nfs/dbraw/zinc/71/05/52/554710552.db2.gz HFXGHFLGFDHHFA-ZEQRLZLVSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101294152 554710587 /nfs/dbraw/zinc/71/05/87/554710587.db2.gz HFXGHFLGFDHHFA-BJKOFHAPSA-N 0 2 553.471 6.180 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101294201 554710809 /nfs/dbraw/zinc/71/08/09/554710809.db2.gz ONPGTSBTLYCDDT-LOSJGSFVSA-N 0 2 551.043 5.974 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)c(OC)c3)S2)cc1 ZINC000101295360 554711947 /nfs/dbraw/zinc/71/19/47/554711947.db2.gz HALYCKBYTJHWQT-SHQCIBLASA-N 0 2 542.661 5.444 50 0 KKAALN COc1cc(C(=O)Nc2cc(C(=O)NCCC3=CCCCC3)ccc2N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC ZINC000101320646 554727924 /nfs/dbraw/zinc/72/79/24/554727924.db2.gz FEYLMVXHJKOYAI-SQHAQQRYSA-N 0 2 626.754 5.370 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccc(C)cc3)=C3C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)c2c1 ZINC000101380841 554748058 /nfs/dbraw/zinc/74/80/58/554748058.db2.gz CKXCIMSRVFCRFL-QVIHXGFCSA-N 0 2 550.659 5.654 50 0 KKAALN O=C(CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101402579 554760394 /nfs/dbraw/zinc/76/03/94/554760394.db2.gz XXKGOMLQISLIBW-UHFFFAOYSA-N 0 2 587.108 5.228 50 0 KKAALN O=C(Nc1c2ccccc2oc1C(=O)Nc1cccc(C(F)(F)F)c1)c1cc(-c2cc(Cl)ccc2O)n[nH]1 ZINC000101404641 554761233 /nfs/dbraw/zinc/76/12/33/554761233.db2.gz ASXUUFRUCWOFNF-UHFFFAOYSA-N 0 2 540.885 6.705 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405204 554761548 /nfs/dbraw/zinc/76/15/48/554761548.db2.gz QSTFAVIWUCWHST-UHFFFAOYSA-N 0 2 518.853 7.268 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1Cl)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101531217 554794759 /nfs/dbraw/zinc/79/47/59/554794759.db2.gz VUAXAHTYNAHXTP-OAQYLSRUSA-N 0 2 532.840 6.095 50 0 KKAALN CC(=O)Oc1c(Br)cc([C@H]2OC(c3cc(-c4ccccc4)nc4ccccc43)=NN2C(C)=O)cc1Br ZINC000101580752 554799881 /nfs/dbraw/zinc/79/98/81/554799881.db2.gz UUCTUIFSTUWWOL-HHHXNRCGSA-N 0 2 609.274 6.591 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc3c(c2)OCO3)nn1-c1ccc(C)cc1 ZINC000101582907 554800754 /nfs/dbraw/zinc/80/07/54/554800754.db2.gz VPECMWXURVBMOM-UHFFFAOYSA-N 0 2 566.013 7.074 50 0 KKAALN COc1ccccc1[C@@H]1c2c(C)nn(-c3ccccc3)c2Oc2ncn3nc(-c4ccc5ccccc5c4O)nc3c21 ZINC000101670891 554824216 /nfs/dbraw/zinc/82/42/16/554824216.db2.gz UTWWMECQTZZFQC-HHHXNRCGSA-N 0 2 552.594 6.439 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969323 554854774 /nfs/dbraw/zinc/85/47/74/554854774.db2.gz JBEUIJZXIBZWPM-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969414 554855031 /nfs/dbraw/zinc/85/50/31/554855031.db2.gz HDVWWAGAIOXZIR-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969397 554855078 /nfs/dbraw/zinc/85/50/78/554855078.db2.gz XXYYDKNUKHNYCJ-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969540 554855393 /nfs/dbraw/zinc/85/53/93/554855393.db2.gz RSSHAMFVPJXSIX-CLJLJLNGSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969704 554855533 /nfs/dbraw/zinc/85/55/33/554855533.db2.gz UREJJXNRGWLPDH-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969672 554855692 /nfs/dbraw/zinc/85/56/92/554855692.db2.gz OXZPLGYQBLTDFE-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969974 554856265 /nfs/dbraw/zinc/85/62/65/554856265.db2.gz QBGLZXXJHZKNJE-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970183 554856435 /nfs/dbraw/zinc/85/64/35/554856435.db2.gz XQTIVIIRMYMTQX-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101970108 554856439 /nfs/dbraw/zinc/85/64/39/554856439.db2.gz UWZMNSWPGXJLMG-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000101970163 554856452 /nfs/dbraw/zinc/85/64/52/554856452.db2.gz GQGMJNONMWRHDS-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101970147 554856465 /nfs/dbraw/zinc/85/64/65/554856465.db2.gz SCHWHVQLZZVHIK-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970133 554856496 /nfs/dbraw/zinc/85/64/96/554856496.db2.gz BEMALAIIJYNXAI-XZOQPEGZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101970194 554856513 /nfs/dbraw/zinc/85/65/13/554856513.db2.gz TVRCJLOOMDUYMD-LADGPHEKSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000101970166 554856574 /nfs/dbraw/zinc/85/65/74/554856574.db2.gz GQGMJNONMWRHDS-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970609 554857701 /nfs/dbraw/zinc/85/77/01/554857701.db2.gz ZNHLXQHXHHBMFC-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101970811 554857847 /nfs/dbraw/zinc/85/78/47/554857847.db2.gz WEHUZGZTLFZWDJ-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101970724 554857870 /nfs/dbraw/zinc/85/78/70/554857870.db2.gz VVDJODOZUYQODX-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000101970790 554857977 /nfs/dbraw/zinc/85/79/77/554857977.db2.gz YXGHMHRVTDYHRF-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970861 554858293 /nfs/dbraw/zinc/85/82/93/554858293.db2.gz VGUMZMJKPKWGDG-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000101971105 554858537 /nfs/dbraw/zinc/85/85/37/554858537.db2.gz ZISBBZZCOXOFLP-VPUSJEBWSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000101970998 554858594 /nfs/dbraw/zinc/85/85/94/554858594.db2.gz AONUDCBAFBPMDW-UKILVPOCSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)c1 ZINC000101971058 554858643 /nfs/dbraw/zinc/85/86/43/554858643.db2.gz SYPNORSLCICOSW-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971503 554859207 /nfs/dbraw/zinc/85/92/07/554859207.db2.gz ZTEJRTNBLKJYBB-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101971638 554859588 /nfs/dbraw/zinc/85/95/88/554859588.db2.gz GIJNQDOGXXAOBN-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971720 554859832 /nfs/dbraw/zinc/85/98/32/554859832.db2.gz GRHTXGKVZHIUPM-FTJBHMTQSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101972245 554860043 /nfs/dbraw/zinc/86/00/43/554860043.db2.gz ZMLAWWTYZRTLGN-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101972380 554860315 /nfs/dbraw/zinc/86/03/15/554860315.db2.gz SDWDXGUDNWHUPA-LOSJGSFVSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101972370 554860444 /nfs/dbraw/zinc/86/04/44/554860444.db2.gz SDWDXGUDNWHUPA-DQEYMECFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101972640 554860579 /nfs/dbraw/zinc/86/05/79/554860579.db2.gz SOUVLAYRZCYUOU-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101972663 554860987 /nfs/dbraw/zinc/86/09/87/554860987.db2.gz MAJOGCJQXBKICW-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000101972743 554860996 /nfs/dbraw/zinc/86/09/96/554860996.db2.gz APORHDIACZNIJY-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000101972735 554861061 /nfs/dbraw/zinc/86/10/61/554861061.db2.gz APORHDIACZNIJY-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1F ZINC000101972973 554861650 /nfs/dbraw/zinc/86/16/50/554861650.db2.gz ROTJNFVJCYNRCG-DNQXCXABSA-N 0 2 539.007 6.105 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000101973129 554861656 /nfs/dbraw/zinc/86/16/56/554861656.db2.gz VOFFOHVIBOPBTJ-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(OC)c3)=NC2=O)cc1 ZINC000101973151 554861662 /nfs/dbraw/zinc/86/16/62/554861662.db2.gz RPQQMJOTYWJDCC-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1F ZINC000101972962 554861696 /nfs/dbraw/zinc/86/16/96/554861696.db2.gz ROTJNFVJCYNRCG-BJKOFHAPSA-N 0 2 539.007 6.105 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)c1 ZINC000101973195 554861973 /nfs/dbraw/zinc/86/19/73/554861973.db2.gz BQVAQLXYBQXKFE-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)c1 ZINC000101973238 554862051 /nfs/dbraw/zinc/86/20/51/554862051.db2.gz UPUHOXRZJOOEBE-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973418 554862309 /nfs/dbraw/zinc/86/23/09/554862309.db2.gz ATLRYIAFWLEYIU-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101973575 554862648 /nfs/dbraw/zinc/86/26/48/554862648.db2.gz ASTDXYDNUJTRTG-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN CC(C)CNC(=O)c1cc(NC(=O)c2ccccc2Br)ccc1N1CCC(Cc2ccccc2)CC1 ZINC000102144284 554889029 /nfs/dbraw/zinc/88/90/29/554889029.db2.gz PCRUYYHMVONOGQ-UHFFFAOYSA-N 0 2 548.525 6.546 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000102436431 554928265 /nfs/dbraw/zinc/92/82/65/554928265.db2.gz QAOLENUWZVRXDD-ZEQRLZLVSA-N 0 2 505.405 6.155 50 0 KKAALN COc1ccc(-n2c(O)c(Cc3ccccc3)c(=O)nc2SCC(=O)Nc2ccc(Br)cc2)cc1 ZINC000102533109 554954735 /nfs/dbraw/zinc/95/47/35/554954735.db2.gz OSSLRVPNWZFIKZ-UHFFFAOYSA-N 0 2 552.450 5.031 50 0 KKAALN C[C@H](C(=O)c1ccc(Br)cc1)[C@H]1c2cc(Br)ccc2OC(=O)[C@H]1C(=O)c1ccccc1 ZINC000102787402 555068032 /nfs/dbraw/zinc/06/80/32/555068032.db2.gz IQGSLXAQJQRQTL-JQOQJDEVSA-N 0 2 542.223 6.232 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810355 555074570 /nfs/dbraw/zinc/07/45/70/555074570.db2.gz BNVWSFZPBRAMKV-ZEQRLZLVSA-N 0 2 555.462 6.619 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810752 555074787 /nfs/dbraw/zinc/07/47/87/555074787.db2.gz LFVFZLGGRORNQB-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000102810944 555074844 /nfs/dbraw/zinc/07/48/44/555074844.db2.gz FFPFTWNYRGBWPC-UIOOFZCWSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810648 555074863 /nfs/dbraw/zinc/07/48/63/555074863.db2.gz LVZRSAVRIUJDJA-LOSJGSFVSA-N 0 2 551.043 5.974 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cccc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(F)cc3C)c2)cc1 ZINC000102926485 555150858 /nfs/dbraw/zinc/15/08/58/555150858.db2.gz OTXMBRZCHJAOCW-UHFFFAOYSA-N 0 2 593.662 5.431 50 0 KKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102974876 555184655 /nfs/dbraw/zinc/18/46/55/555184655.db2.gz XVVLDQBZPZZEGV-DNQXCXABSA-N 0 2 610.306 6.079 50 0 KKAALN O=C(NCc1ccncc1)c1csc(COc2ccc3c(c2)[C@@H](c2cccc(F)c2)N(C(=O)C2CC2)CC3)n1 ZINC000102977527 555186910 /nfs/dbraw/zinc/18/69/10/555186910.db2.gz YCYGLUAKCOAGSE-MUUNZHRXSA-N 0 2 542.636 5.070 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1Cl ZINC000102999691 555199421 /nfs/dbraw/zinc/19/94/21/555199421.db2.gz LQKCGJOCZIHVSM-UHFFFAOYSA-N 0 2 552.880 6.439 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)NCc2ccco2)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000103000486 555200275 /nfs/dbraw/zinc/20/02/75/555200275.db2.gz ASJOLYYMHNFTEV-UHFFFAOYSA-N 0 2 586.500 5.180 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc(C[NH+]2CCC(C)CC2)nc2sc(C)c(C)c21 ZINC000103005559 555203684 /nfs/dbraw/zinc/20/36/84/555203684.db2.gz PSBKFLZBGCTELZ-UHFFFAOYSA-N 0 2 553.548 5.502 50 0 KKAALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000103099431 555277096 /nfs/dbraw/zinc/27/70/96/555277096.db2.gz OBDRVYMYZSTVSY-GFCCVEGCSA-N 0 2 562.900 5.622 50 0 KKAALN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000103099428 555277129 /nfs/dbraw/zinc/27/71/29/555277129.db2.gz OBDRVYMYZSTVSY-LBPRGKRZSA-N 0 2 562.900 5.622 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1CCc1ccccc1)c1ccc(Cl)cc1 ZINC000104344037 571379331 /nfs/dbraw/zinc/37/93/31/571379331.db2.gz BSCNYKNPFGXKQE-UHFFFAOYSA-N 0 2 603.125 6.114 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 ZINC000135701165 571448703 /nfs/dbraw/zinc/44/87/03/571448703.db2.gz CKCAUCZIUFCUAI-XMMPIXPASA-N 0 2 529.025 6.187 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H]1Nc2ccccc2-c2nnc(SCc3ccccc3Cl)nc2O1 ZINC000135701206 571448732 /nfs/dbraw/zinc/44/87/32/571448732.db2.gz CKCAUCZIUFCUAI-DEOSSOPVSA-N 0 2 529.025 6.187 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(N2C(=O)c3ccccc3C(=CNc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C2=O)c1 ZINC000150386763 571469473 /nfs/dbraw/zinc/46/94/73/571469473.db2.gz JQMHFJIETBAFIQ-OFWBYEQRSA-N 0 2 710.794 5.344 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[NH+]1CCCCC1 ZINC000150390767 571472920 /nfs/dbraw/zinc/47/29/20/571472920.db2.gz PILFEMYXZKKSMR-AREMUKBSSA-N 0 2 655.802 5.728 50 0 KKAALN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]23C(=O)Nc2ccccc23)cc1 ZINC000150408801 571481184 /nfs/dbraw/zinc/48/11/84/571481184.db2.gz AWXCJJFOEIFUIY-DIKLSXIISA-N 0 2 632.716 7.001 50 0 KKAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccc(OC)c(C(F)(F)F)c3)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2cccc(F)c2)CC1 ZINC000150430823 571493353 /nfs/dbraw/zinc/49/33/53/571493353.db2.gz GWXJSDQMMNZMGO-UHFFFAOYSA-N 0 2 705.687 5.416 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3Cl)c(Cl)cc2Cl)cc1Cl ZINC000150446556 571500923 /nfs/dbraw/zinc/50/09/23/571500923.db2.gz QTQRSNNRCBZUHP-UHFFFAOYSA-N 0 2 683.419 6.155 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[NH+]1CCCCC1 ZINC000150451058 571502707 /nfs/dbraw/zinc/50/27/07/571502707.db2.gz UNMJCOCMDFUWSV-AREMUKBSSA-N 0 2 691.782 6.006 50 0 KKAALN O=c1[nH]c(=C(Sc2ccc(Cl)cc2)Sc2ccc(Cl)cc2)c(=O)[nH]c1=C(Sc1ccc(Cl)cc1)Sc1ccc(Cl)cc1 ZINC000150488301 571516812 /nfs/dbraw/zinc/51/68/12/571516812.db2.gz YOXIXEIJNILKOR-UHFFFAOYSA-N 0 2 708.566 8.977 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000226922099 572145444 /nfs/dbraw/zinc/14/54/44/572145444.db2.gz TZKKNIYAEZJSNX-ALBQUZEBSA-N 0 2 537.040 6.258 50 0 KKAALN CC[C@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000239164940 572191020 /nfs/dbraw/zinc/19/10/20/572191020.db2.gz NFASIYHGQJSDJJ-ZRKWFTTGSA-N 0 2 656.830 5.309 50 0 KKAALN CC[C@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000239164939 572191107 /nfs/dbraw/zinc/19/11/07/572191107.db2.gz NFASIYHGQJSDJJ-OUEGXDDWSA-N 0 2 656.830 5.309 50 0 KKAALN O=C1[C@@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247542 572220683 /nfs/dbraw/zinc/22/06/83/572220683.db2.gz VIRDWPWYSQXOLX-FSIJYMTBSA-N 0 2 655.494 5.050 50 0 KKAALN O=C1[C@H]2ON(c3ccccc3)[C@H]([C@@H]3c4c(O)n(-c5ccc(Cl)cc5)c(O)c4ON3c3ccccc3)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000245247542 572220690 /nfs/dbraw/zinc/22/06/90/572220690.db2.gz VIRDWPWYSQXOLX-FSIJYMTBSA-N 0 2 655.494 5.050 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccs2)[C@@]12C(=O)Nc1ccccc12 ZINC000245309387 572227675 /nfs/dbraw/zinc/22/76/75/572227675.db2.gz CKXIUWLCPFUSTG-QEETYVBOSA-N 0 2 536.678 6.364 50 0 KKAALN C[C@H](c1ccccc1)N(Cc1nc(C(=O)N[C@@H](C)c2ccccc2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000245326515 572232863 /nfs/dbraw/zinc/23/28/63/572232863.db2.gz FORUNBKXEAGUSI-LEWJYISDSA-N 0 2 507.556 6.948 50 0 KKAALN CC(C)N(C[C@H]1C[N@@H+](Cc2ccc(F)c(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326636 572232880 /nfs/dbraw/zinc/23/28/80/572232880.db2.gz GPYPMTXZOSLUGD-RDGATRHJSA-N 0 2 534.544 6.889 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@@H](C(=O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245326518 572232967 /nfs/dbraw/zinc/23/29/67/572232967.db2.gz LDEGROAVJRFWPN-BQUCCUTGSA-N 0 2 551.067 6.648 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(=C(O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245326518 572232968 /nfs/dbraw/zinc/23/29/68/572232968.db2.gz LDEGROAVJRFWPN-BQUCCUTGSA-N 0 2 551.067 6.648 50 0 KKAALN CCOc1cccc2c1NC(C)(C)c1ssc(=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c1-2 ZINC000252672373 572277856 /nfs/dbraw/zinc/27/78/56/572277856.db2.gz QAUMGBFGXAJHPO-UHFFFAOYSA-N 0 2 530.722 6.026 50 0 KKAALN O=C(C[C@@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412268 572287882 /nfs/dbraw/zinc/28/78/82/572287882.db2.gz QKVNPDMPQSYKBJ-PMERELPUSA-N 0 2 631.725 6.962 50 0 KKAALN O=C(C[C@@H](c1cccc(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412268 572287884 /nfs/dbraw/zinc/28/78/84/572287884.db2.gz QKVNPDMPQSYKBJ-PMERELPUSA-N 0 2 631.725 6.962 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)c(OC)c1 ZINC000253412500 572288017 /nfs/dbraw/zinc/28/80/17/572288017.db2.gz REJMMWSVCGMJTG-JOCHJYFZSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)c(OC)c1 ZINC000253412500 572288019 /nfs/dbraw/zinc/28/80/19/572288019.db2.gz REJMMWSVCGMJTG-JOCHJYFZSA-N 0 2 529.589 5.423 50 0 KKAALN COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000409415354 1069808851 /nfs/dbraw/zinc/80/88/51/1069808851.db2.gz CCQBMMGEMFVZAW-VWLOTQADSA-N 0 2 559.014 6.356 50 0 KKAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@@H](c1ccccc1OCCc1ccc3c(c1)CCO3)CC(=O)O2 ZINC000524731578 1069833361 /nfs/dbraw/zinc/83/33/61/1069833361.db2.gz CPTFDHVTMURPGD-RUZDIDTESA-N 0 2 540.999 6.274 50 0 KKAALN Cc1ccc(NC(=O)COC(=O)/C=C\c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)cc1S(=O)(=O)N1CCCCC1 ZINC000150644587 1071176485 /nfs/dbraw/zinc/17/64/85/1071176485.db2.gz JBYJAYIOHLLZPK-ICFOKQHNSA-N 0 2 652.729 5.324 50 0 KKAALN C[N@@H+](Cc1cccs1)Cc1cccc(OCC[NH+]2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000012054965 1071216352 /nfs/dbraw/zinc/21/63/52/1071216352.db2.gz KNEZMXLRIJRJDB-UHFFFAOYSA-N 0 2 517.617 5.236 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC(C)c2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000254315971 1072847577 /nfs/dbraw/zinc/84/75/77/1072847577.db2.gz FSZZFRRDMHNUFF-UHFFFAOYSA-N 0 2 519.377 5.003 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(-c3ccccc3Cl)o2)c(C)c1 ZINC000254395317 1072851617 /nfs/dbraw/zinc/85/16/17/1072851617.db2.gz PAQPKKOUJLJZGS-UHFFFAOYSA-N 0 2 524.986 6.372 50 0 KKAALN O=C(NN=Cc1cc(Br)c(O)c(Br)c1)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1 ZINC000254617185 1072867847 /nfs/dbraw/zinc/86/78/47/1072867847.db2.gz OKHVSEMREKWSOA-UHFFFAOYSA-N 0 2 579.248 5.995 50 0 KKAALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N=NCc1cc(Br)c(O)c(Br)c1 ZINC000254745717 1072875749 /nfs/dbraw/zinc/87/57/49/1072875749.db2.gz VMYRBJZYVBNHMH-UHFFFAOYSA-N 0 2 604.664 5.726 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c[nH]c3ccc(Br)cc23)cc1 ZINC000254897220 1072888785 /nfs/dbraw/zinc/88/87/85/1072888785.db2.gz KHCYSFURJRSHCJ-UHFFFAOYSA-N 0 2 544.387 5.094 50 0 KKAALN O=C(C[C@@H](c1ccccc1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O)c1ccccc1 ZINC000000646876 551507828 /nfs/dbraw/zinc/50/78/28/551507828.db2.gz FXOXYUBAAPEPTB-SANMLTNESA-N 0 2 504.611 6.024 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2ccc(Cl)cc2Cl)o1)CCCC3 ZINC000000655514 551513884 /nfs/dbraw/zinc/51/38/84/551513884.db2.gz ARFUNLXZHYFDRB-UHFFFAOYSA-N 0 2 504.395 5.508 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)c(Cl)c4)nc4ccccc43)cc2)no1 ZINC000000673624 551520128 /nfs/dbraw/zinc/52/01/28/551520128.db2.gz VJSPFVOEJWYSQV-UHFFFAOYSA-N 0 2 553.427 6.558 50 0 KKAALN COc1cc(-c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(OC)c2)ccc1NS(=O)(=O)c1ccc(C)cc1 ZINC000000682609 551524952 /nfs/dbraw/zinc/52/49/52/551524952.db2.gz MMENCLPMUQIAFB-UHFFFAOYSA-N 0 2 552.674 5.589 50 0 KKAALN O=C(CC(c1ccccc1)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000000999483 551595460 /nfs/dbraw/zinc/59/54/60/551595460.db2.gz HNSRXNMDCBUDLH-UHFFFAOYSA-N 0 2 508.603 5.591 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@H]3CCCO3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000001265095 551634061 /nfs/dbraw/zinc/63/40/61/551634061.db2.gz ROJAWIBCOWKABC-HXUWFJFHSA-N 0 2 597.118 5.359 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404635 551661621 /nfs/dbraw/zinc/66/16/21/551661621.db2.gz HDJMAJLMZBNLAZ-RUZDIDTESA-N 0 2 504.384 5.996 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1 ZINC000001899284 551729978 /nfs/dbraw/zinc/72/99/78/551729978.db2.gz UMISSNIOGNGAIJ-UHFFFAOYSA-N 0 2 568.680 5.575 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000001954688 551735589 /nfs/dbraw/zinc/73/55/89/551735589.db2.gz LLAKCHSBOWDWHI-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN CC(C)(C)c1ccc(C(=O)N/C(=C/c2ccco2)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000002060776 551742333 /nfs/dbraw/zinc/74/23/33/551742333.db2.gz IUHJOZQOARQNLV-HAVVHWLPSA-N 0 2 550.662 5.244 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002284873 551806807 /nfs/dbraw/zinc/80/68/07/551806807.db2.gz FLUJNPDDGJUJNQ-UHFFFAOYSA-N 0 2 548.690 5.635 50 0 KKAALN COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000002339284 552097776 /nfs/dbraw/zinc/09/77/76/552097776.db2.gz UUIGQENRDFESPZ-UHFFFAOYSA-N 0 2 529.043 5.555 50 0 KKAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000002726760 552167118 /nfs/dbraw/zinc/16/71/18/552167118.db2.gz AFNCCWQHSKYKGG-UHFFFAOYSA-N 0 2 580.116 5.939 50 0 KKAALN O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1 ZINC000002739900 552171545 /nfs/dbraw/zinc/17/15/45/552171545.db2.gz VNWLPGDYYZVFLY-UHFFFAOYSA-N 0 2 531.421 5.535 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)C1c2ccccc2Oc2ccccc21 ZINC000002741474 552172007 /nfs/dbraw/zinc/17/20/07/552172007.db2.gz NMUQEWNRIBYXPV-UHFFFAOYSA-N 0 2 508.559 5.307 50 0 KKAALN CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)c4c(c(Cl)c(Cl)c(Cl)c4Cl)C3=O)cc2)s1 ZINC000002950319 552228933 /nfs/dbraw/zinc/22/89/33/552228933.db2.gz MLTOIIWBJHGGCG-UHFFFAOYSA-N 0 2 552.248 5.316 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CC=C(c5ccccc5)CC4)cc3)c(=O)c2cc1OCC ZINC000003010234 552256214 /nfs/dbraw/zinc/25/62/14/552256214.db2.gz GGNTXDJWTVCDFA-UHFFFAOYSA-N 0 2 541.673 5.834 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1cc(Cl)cc(Br)c1O ZINC000003094605 552286962 /nfs/dbraw/zinc/28/69/62/552286962.db2.gz VGROQPWHBVPWQU-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000003195778 552303157 /nfs/dbraw/zinc/30/31/57/552303157.db2.gz MLPDGGMBMCJYON-UHFFFAOYSA-N 0 2 501.593 5.049 50 0 KKAALN O=C(CSc1ccc(Br)c2cccc(Cl)c12)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003234027 552316276 /nfs/dbraw/zinc/31/62/76/552316276.db2.gz LFEWVFGQDZKNAT-UHFFFAOYSA-N 0 2 568.927 6.244 50 0 KKAALN Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Cl)ccc3O)cn(-c3ccc(C)c(C)c3)c2=O)cc1C ZINC000003251888 552322763 /nfs/dbraw/zinc/32/27/63/552322763.db2.gz JRIVQHJMXIBSTI-UHFFFAOYSA-N 0 2 500.982 5.913 50 0 KKAALN O=C(Nc1ccccc1Cl)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2Cl)c1=O ZINC000003283164 552336643 /nfs/dbraw/zinc/33/66/43/552336643.db2.gz XPJCHCDZDZFTCS-UHFFFAOYSA-N 0 2 558.215 6.096 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NC3CCCC3)c(Cl)cc2Cl)cc1Cl ZINC000003341234 552362975 /nfs/dbraw/zinc/36/29/75/552362975.db2.gz UFYTUWYLAFZPQH-UHFFFAOYSA-N 0 2 507.823 5.137 50 0 KKAALN O=C(Nc1ccccc1F)c1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2F)c1=O ZINC000003350560 552367129 /nfs/dbraw/zinc/36/71/29/552367129.db2.gz TUXXMIGUNBWPOR-UHFFFAOYSA-N 0 2 525.305 5.067 50 0 KKAALN O=C(Nc1c(Br)cc(F)cc1Br)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000003356318 552369248 /nfs/dbraw/zinc/36/92/48/552369248.db2.gz MDRMTMLPQMANCI-UHFFFAOYSA-N 0 2 534.226 5.465 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1nc(C[NH+]2CCC(C)CC2)nc2sc3c(c21)CCC3 ZINC000003407270 552381566 /nfs/dbraw/zinc/38/15/66/552381566.db2.gz AAEBKYUPICITOR-UHFFFAOYSA-N 0 2 565.559 5.374 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)cc2)nc(C)n1 ZINC000003947386 552423448 /nfs/dbraw/zinc/42/34/48/552423448.db2.gz BDFAPHBLVIVJSY-UHFFFAOYSA-N 0 2 530.650 5.238 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n([C@H](C)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000006116276 552534880 /nfs/dbraw/zinc/53/48/80/552534880.db2.gz VKWFUUUCQUWLBW-GOSISDBHSA-N 0 2 500.580 5.171 50 0 KKAALN CCc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cc(Cl)sc3Cl)cc2)cc1 ZINC000006144088 552545469 /nfs/dbraw/zinc/54/54/69/552545469.db2.gz AWPHJFVZEOXQDO-CYBMUJFWSA-N 0 2 527.451 5.602 50 0 KKAALN O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000006144366 552546424 /nfs/dbraw/zinc/54/64/24/552546424.db2.gz SXRHVSIKFFWCFA-QHCPKHFHSA-N 0 2 595.020 6.758 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000006146102 552547589 /nfs/dbraw/zinc/54/75/89/552547589.db2.gz VSDZIWJAJLVZCC-UHFFFAOYSA-N 0 2 543.070 5.945 50 0 KKAALN CCCCN(CCCC)C(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2c1O ZINC000006181484 552562072 /nfs/dbraw/zinc/56/20/72/552562072.db2.gz PWWJLXJBANXZNT-UHFFFAOYSA-N 0 2 504.052 5.333 50 0 KKAALN CCCCN(CCCC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3C)cc2c1=O ZINC000006181484 552562076 /nfs/dbraw/zinc/56/20/76/552562076.db2.gz PWWJLXJBANXZNT-UHFFFAOYSA-N 0 2 504.052 5.333 50 0 KKAALN O=C(C[C@@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006260453 552575559 /nfs/dbraw/zinc/57/55/59/552575559.db2.gz CJJPTIUEDINQSC-JOCHJYFZSA-N 0 2 541.054 5.097 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(OCc2ccc(Cl)cc2)c1 ZINC000008396358 552995396 /nfs/dbraw/zinc/99/53/96/552995396.db2.gz CQGBKSMYEIAPFB-UHFFFAOYSA-N 0 2 577.084 7.499 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccccc1C(F)(F)F)Nc1ccccc1 ZINC000008757693 553136761 /nfs/dbraw/zinc/13/67/61/553136761.db2.gz YOABADLSKISABF-MRCUWXFGSA-N 0 2 559.342 5.164 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccccc1 ZINC000008757704 553136845 /nfs/dbraw/zinc/13/68/45/553136845.db2.gz PSJUIJNNGFXZBI-MRCUWXFGSA-N 0 2 559.342 5.164 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000009432161 553261303 /nfs/dbraw/zinc/26/13/03/553261303.db2.gz VELHCAJHHHCWLD-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000009432150 553261325 /nfs/dbraw/zinc/26/13/25/553261325.db2.gz JMFBYYCWIZEXNI-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000009432151 553261379 /nfs/dbraw/zinc/26/13/79/553261379.db2.gz XLHUGCIKYZNQDF-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432177 553261582 /nfs/dbraw/zinc/26/15/82/553261582.db2.gz PBQZUEMBZMLVIP-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432194 553261624 /nfs/dbraw/zinc/26/16/24/553261624.db2.gz QFHWJXCLJSDMIK-KAYWLYCHSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432192 553261653 /nfs/dbraw/zinc/26/16/53/553261653.db2.gz QFHWJXCLJSDMIK-SXOMAYOGSA-N 0 2 510.663 6.098 50 0 KKAALN COc1cccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)c1 ZINC000009432238 553261927 /nfs/dbraw/zinc/26/19/27/553261927.db2.gz NLEBESCCERWJSL-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432212 553261933 /nfs/dbraw/zinc/26/19/33/553261933.db2.gz ZWHPNWDDSDDYRV-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432277 553262104 /nfs/dbraw/zinc/26/21/04/553262104.db2.gz CGDXLLWJNXKQLS-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432280 553262180 /nfs/dbraw/zinc/26/21/80/553262180.db2.gz CGDXLLWJNXKQLS-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432248 553262246 /nfs/dbraw/zinc/26/22/46/553262246.db2.gz UJJIFHBNIVCKAX-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000009432297 553262371 /nfs/dbraw/zinc/26/23/71/553262371.db2.gz MTJVMNJNJOEMJG-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000009432290 553262378 /nfs/dbraw/zinc/26/23/78/553262378.db2.gz FGWWFKDRHWCBSO-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000009432291 553262428 /nfs/dbraw/zinc/26/24/28/553262428.db2.gz FGWWFKDRHWCBSO-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432285 553262452 /nfs/dbraw/zinc/26/24/52/553262452.db2.gz UVROHKZUUBWYOY-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000009432313 553262704 /nfs/dbraw/zinc/26/27/04/553262704.db2.gz ALPAYZTXJCMBRV-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000009597250 553283553 /nfs/dbraw/zinc/28/35/53/553283553.db2.gz VGLAOZZZHNBDEF-UPVQGACJSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009597376 553283810 /nfs/dbraw/zinc/28/38/10/553283810.db2.gz DSZXWLFSRIZUAJ-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN O=C([O-])c1cc([NH2+]Cc2cc(Br)ccc2OCc2ccc(F)cc2)ccc1N1CCOCC1 ZINC000009891861 553314352 /nfs/dbraw/zinc/31/43/52/553314352.db2.gz IAEORIJBGOSANY-UHFFFAOYSA-N 0 2 515.379 5.314 50 0 KKAALN COc1cccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccc(Cl)cc1Cl ZINC000009892665 553315106 /nfs/dbraw/zinc/31/51/06/553315106.db2.gz LKDXSUVNBTWHIJ-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccc(C)cc3Cl)[nH]2)cc1 ZINC000012112532 553351500 /nfs/dbraw/zinc/35/15/00/553351500.db2.gz HBOKXIHSVJTLJG-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccc(C)cc3Cl)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112532 553351501 /nfs/dbraw/zinc/35/15/01/553351501.db2.gz HBOKXIHSVJTLJG-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1OC ZINC000013817306 553492931 /nfs/dbraw/zinc/49/29/31/553492931.db2.gz UISYOUYIHCFZTE-VWLOTQADSA-N 0 2 520.549 5.105 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC ZINC000013817306 553492933 /nfs/dbraw/zinc/49/29/33/553492933.db2.gz UISYOUYIHCFZTE-VWLOTQADSA-N 0 2 520.549 5.105 50 0 KKAALN O=C(Nc1cccc(Cl)c1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2cccc(Cl)c2)c1=O ZINC000015911004 553540914 /nfs/dbraw/zinc/54/09/14/553540914.db2.gz ZXFNFKCLBGJNBZ-UHFFFAOYSA-N 0 2 513.764 5.987 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000016534147 553567535 /nfs/dbraw/zinc/56/75/35/553567535.db2.gz WLNNRLXYWYIJGK-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000016534147 553567537 /nfs/dbraw/zinc/56/75/37/553567537.db2.gz WLNNRLXYWYIJGK-HAHDFKILSA-N 0 2 512.541 5.102 50 0 KKAALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1Cl ZINC000016671949 553571491 /nfs/dbraw/zinc/57/14/91/553571491.db2.gz BCHFFEHODCIQEY-YTMVLYRLSA-N 0 2 527.068 6.944 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1cccc(C)c1)CCCC2 ZINC000016778345 553581658 /nfs/dbraw/zinc/58/16/58/553581658.db2.gz XXKNWOAQEIUPPN-UHFFFAOYSA-N 0 2 522.652 5.600 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000020135315 553593551 /nfs/dbraw/zinc/59/35/51/553593551.db2.gz ZYTGUKVOUUUWPS-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN CCCCCC(O)/C=C\C1CCC(=O)C1CCCCCCC(=O)N1CC2CC(C1)c1cccc(=O)n1C2 ZINC000070670194 553601069 /nfs/dbraw/zinc/60/10/69/553601069.db2.gz OEXBFHVFDZJAMM-RMNQCHBNSA-N 0 2 510.719 5.227 50 0 biogenic KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000018152002 553606249 /nfs/dbraw/zinc/60/62/49/553606249.db2.gz QAOLENUWZVRXDD-DNQXCXABSA-N 0 2 505.405 6.155 50 0 KKAALN CCCCCCC(NCCc1c[nH]c2ccccc12)=C1C(=O)NC(=O)N(c2ccc(OCC)cc2)C1=O ZINC000020289989 553634982 /nfs/dbraw/zinc/63/49/82/553634982.db2.gz DKIXPVRRJDXECW-QPLCGJKRSA-N 0 2 502.615 5.206 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490502 553660284 /nfs/dbraw/zinc/66/02/84/553660284.db2.gz DIARCSKNTKSRMF-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490576 553660712 /nfs/dbraw/zinc/66/07/12/553660712.db2.gz AMQARNOOQLZPGV-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000020490632 553661193 /nfs/dbraw/zinc/66/11/93/553661193.db2.gz ORMXBYKDBYQCEH-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490626 553661273 /nfs/dbraw/zinc/66/12/73/553661273.db2.gz WRPSQSXOMZCPMS-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490690 553661635 /nfs/dbraw/zinc/66/16/35/553661635.db2.gz JPCYLEYOLHUXDK-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000020490755 553662105 /nfs/dbraw/zinc/66/21/05/553662105.db2.gz BAWMNCLPBFPZRQ-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000020490842 553662393 /nfs/dbraw/zinc/66/23/93/553662393.db2.gz DXXYOBFZJITUIW-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490783 553662410 /nfs/dbraw/zinc/66/24/10/553662410.db2.gz NHCCOGMQPXENIB-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490803 553662477 /nfs/dbraw/zinc/66/24/77/553662477.db2.gz SZJYVLDUBHCXLT-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490891 553662893 /nfs/dbraw/zinc/66/28/93/553662893.db2.gz PMGOROWVTCHDKS-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490966 553663201 /nfs/dbraw/zinc/66/32/01/553663201.db2.gz URGKPIKEVZIJCN-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020490958 553663278 /nfs/dbraw/zinc/66/32/78/553663278.db2.gz QIWOJPPUVCUHNC-NOZRDPDXSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490928 553663316 /nfs/dbraw/zinc/66/33/16/553663316.db2.gz YKMMZLAVIHGLEM-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490980 553663757 /nfs/dbraw/zinc/66/37/57/553663757.db2.gz BDWDECTYOXTUTC-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020491037 553664065 /nfs/dbraw/zinc/66/40/65/553664065.db2.gz UFTDCDJMMCDHKB-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491218 553664381 /nfs/dbraw/zinc/66/43/81/553664381.db2.gz GAOBVNDDBUTYPI-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491266 553664776 /nfs/dbraw/zinc/66/47/76/553664776.db2.gz LDPVOHJZQGZXCF-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491226 553664896 /nfs/dbraw/zinc/66/48/96/553664896.db2.gz JIZFZYKRQPOILX-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491406 553665176 /nfs/dbraw/zinc/66/51/76/553665176.db2.gz PMYYDFJUWLWKIW-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491390 553665238 /nfs/dbraw/zinc/66/52/38/553665238.db2.gz NDCYAVFIWPMLDO-FTJBHMTQSA-N 0 2 512.635 5.572 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903643 553701827 /nfs/dbraw/zinc/70/18/27/553701827.db2.gz CNRBTTQPSPNVQX-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000020903809 553702662 /nfs/dbraw/zinc/70/26/62/553702662.db2.gz SGEPEDFJPZLHSC-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020903803 553702689 /nfs/dbraw/zinc/70/26/89/553702689.db2.gz QEPKZKSSNHUSPH-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000020903935 553702981 /nfs/dbraw/zinc/70/29/81/553702981.db2.gz AHJCWDQZPSDSKE-UNMCSNQZSA-N 0 2 509.056 5.888 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904024 553703207 /nfs/dbraw/zinc/70/32/07/553703207.db2.gz JNSYLBRMPKFHDG-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000020904054 553703507 /nfs/dbraw/zinc/70/35/07/553703507.db2.gz UCMAUUMULGYTCJ-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000020904050 553703618 /nfs/dbraw/zinc/70/36/18/553703618.db2.gz UCMAUUMULGYTCJ-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020904062 553703714 /nfs/dbraw/zinc/70/37/14/553703714.db2.gz DIVNVEFPIVNRPM-RRPNLBNLSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1cccc(CN2C(=O)NC(=CC3C(=O)N(c4c(Cl)cc(Br)cc4Cl)N=C3c3ccc(Cl)cc3)C2=O)c1 ZINC000097956090 553836075 /nfs/dbraw/zinc/83/60/75/553836075.db2.gz COTLGRMQMRQOQR-UUYOSTAYSA-N 0 2 632.729 7.369 50 0 KKAALN Cc1cccc(CN2C(=O)NC(=Cc3c(=O)n(-c4c(Cl)cc(Br)cc4Cl)[nH]c3-c3ccc(Cl)cc3)C2=O)c1 ZINC000097956090 553836076 /nfs/dbraw/zinc/83/60/76/553836076.db2.gz COTLGRMQMRQOQR-UUYOSTAYSA-N 0 2 632.729 7.369 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccccc4NS(=O)(=O)c4ccc(C)cc4)c(C)c3)cc2C)cc1 ZINC000097961249 553876367 /nfs/dbraw/zinc/87/63/67/553876367.db2.gz WLVBQOZESLYTKR-UHFFFAOYSA-N 0 2 758.922 8.693 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357631 553949689 /nfs/dbraw/zinc/94/96/89/553949689.db2.gz PEKCLHBZMYJWHX-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000033357633 553949774 /nfs/dbraw/zinc/94/97/74/553949774.db2.gz PEKCLHBZMYJWHX-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(CCOc2cccc([C@H](CC(=O)N3CCOCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c2)cc1 ZINC000097971926 553964258 /nfs/dbraw/zinc/96/42/58/553964258.db2.gz JFZVCQKUYHJMKO-LJAQVGFWSA-N 0 2 621.686 5.882 50 0 biogenic KKAALN COc1ccc(CCOc2cccc([C@H](CC(=O)N3CCOCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)c2)cc1 ZINC000097971926 553964260 /nfs/dbraw/zinc/96/42/60/553964260.db2.gz JFZVCQKUYHJMKO-LJAQVGFWSA-N 0 2 621.686 5.882 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971992 553965035 /nfs/dbraw/zinc/96/50/35/553965035.db2.gz IUXLRUQQIGNZLH-RUZDIDTESA-N 0 2 608.643 6.131 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971992 553965039 /nfs/dbraw/zinc/96/50/39/553965039.db2.gz IUXLRUQQIGNZLH-RUZDIDTESA-N 0 2 608.643 6.131 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971993 553965149 /nfs/dbraw/zinc/96/51/49/553965149.db2.gz IUXLRUQQIGNZLH-VWLOTQADSA-N 0 2 608.643 6.131 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971993 553965151 /nfs/dbraw/zinc/96/51/51/553965151.db2.gz IUXLRUQQIGNZLH-VWLOTQADSA-N 0 2 608.643 6.131 50 0 biogenic KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097972078 553965841 /nfs/dbraw/zinc/96/58/41/553965841.db2.gz CNDWSLNDZODQKR-AREMUKBSSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12)c1cc(Br)cc(Br)c1O ZINC000097997814 554040861 /nfs/dbraw/zinc/04/08/61/554040861.db2.gz SFBSCEAKDJDUSL-UHFFFAOYSA-N 0 2 626.526 8.531 50 0 KKAALN O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000098005092 554056863 /nfs/dbraw/zinc/05/68/63/554056863.db2.gz GIWUDHAEHJNPTC-UHFFFAOYSA-N 0 2 601.739 5.210 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000035829455 554079671 /nfs/dbraw/zinc/07/96/71/554079671.db2.gz DGXSKWHZTXGCKU-JLPGSUDCSA-N 0 2 508.578 5.272 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000035829455 554079675 /nfs/dbraw/zinc/07/96/75/554079675.db2.gz DGXSKWHZTXGCKU-JLPGSUDCSA-N 0 2 508.578 5.272 50 0 KKAALN CC(C)c1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCC(C)CC2)C(=O)N(c2ccccc2F)C1=O ZINC000035960875 554108899 /nfs/dbraw/zinc/10/88/99/554108899.db2.gz KUPPUMZADBEGLI-UHFFFAOYSA-N 0 2 523.008 5.510 50 0 KKAALN CCCCOc1ccccc1C(c1c(C)n(C)n(-c2ccccc2)c1=O)c1c(C)n(C)n(-c2ccccc2)c1=O ZINC000098044625 554129219 /nfs/dbraw/zinc/12/92/19/554129219.db2.gz SRFHOWZMNBSRRW-UHFFFAOYSA-N 0 2 536.676 5.641 50 0 KKAALN COc1cc([C@@H]2Oc3ccc(Br)cc3[C@@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O ZINC000098047133 554147083 /nfs/dbraw/zinc/14/70/83/554147083.db2.gz JOACHICAIRKNJZ-PPNCUWOSSA-N 0 2 608.470 5.347 50 0 KKAALN CCCCCCOc1ccc([C@@H]2C(S(=O)(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC ZINC000098047941 554157623 /nfs/dbraw/zinc/15/76/23/554157623.db2.gz OIDUJYPEBNZMEX-XMMPIXPASA-N 0 2 614.742 5.846 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2)cc1 ZINC000100065329 554199507 /nfs/dbraw/zinc/19/95/07/554199507.db2.gz ZUATWOIFUGKFDO-UHFFFAOYSA-N 0 2 542.639 6.845 50 0 KKAALN CCOc1cccc2c1NC(C)(C)c1sn(-c3ccc(S(=O)(=O)Nc4nccs4)cc3)c(=S)c1-2 ZINC000100121251 554224316 /nfs/dbraw/zinc/22/43/16/554224316.db2.gz RQPOXAJXVPLBSO-UHFFFAOYSA-N 0 2 530.722 6.252 50 0 KKAALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(CC(=O)OC)[nH]n(-c2ccccc2)c1=O)c1ccc(C(F)(F)F)cc1 ZINC000100145861 554230390 /nfs/dbraw/zinc/23/03/90/554230390.db2.gz NYUVZIRVUZZVBU-UHFFFAOYSA-N 0 2 620.584 5.099 50 0 KKAALN CN(C(=O)OC(C)(C)C)[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000038529115 554274950 /nfs/dbraw/zinc/27/49/50/554274950.db2.gz SWXYPSNTJGPVOJ-HHHXNRCGSA-N 0 2 511.622 5.586 50 0 KKAALN CCc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000040484974 554287048 /nfs/dbraw/zinc/28/70/48/554287048.db2.gz KCKXPHAUOKMGQA-CLJLJLNGSA-N 0 2 514.626 5.874 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000040484961 554287114 /nfs/dbraw/zinc/28/71/14/554287114.db2.gz XWGDYRGPZWFLEK-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000059103177 554379059 /nfs/dbraw/zinc/37/90/59/554379059.db2.gz BQAZGAJNMCLQGI-RUZDIDTESA-N 0 2 532.394 5.774 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1 ZINC000100535579 554412073 /nfs/dbraw/zinc/41/20/73/554412073.db2.gz RKMCCXCTCNYJFO-NOZRDPDXSA-N 0 2 505.405 6.364 50 0 KKAALN CCCCCCn1[nH]c(C)c(C(c2c(C)[nH]n(CCCCCC)c2=O)c2ccc(Br)cc2)c1=O ZINC000100679992 554446169 /nfs/dbraw/zinc/44/61/69/554446169.db2.gz GALMQQCTTLPVST-UHFFFAOYSA-N 0 2 531.539 7.211 50 0 KKAALN O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@H](c2ccc(Cl)cc2)N1c1ccc(Br)cc1 ZINC000064557918 554511730 /nfs/dbraw/zinc/51/17/30/554511730.db2.gz FIBBLIFFIGGFEP-IBGZPJMESA-N 0 2 504.789 5.434 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(c2ccc(Cl)cc2)=N3)cc1 ZINC000100999641 554552114 /nfs/dbraw/zinc/55/21/14/554552114.db2.gz YIDGQPFXMWUYTF-JOCHJYFZSA-N 0 2 512.422 5.750 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101008763 554556717 /nfs/dbraw/zinc/55/67/17/554556717.db2.gz BDQUXKYOTGZTQQ-NRFANRHFSA-N 0 2 532.840 6.095 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1 ZINC000101017328 554560802 /nfs/dbraw/zinc/56/08/02/554560802.db2.gz FCEIKFLTONDWAZ-QFIPXVFZSA-N 0 2 528.421 5.450 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289685 554707175 /nfs/dbraw/zinc/70/71/75/554707175.db2.gz FUDBPMBBZUCBEX-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289763 554707263 /nfs/dbraw/zinc/70/72/63/554707263.db2.gz PRYQXODTZYFFOR-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101289989 554707398 /nfs/dbraw/zinc/70/73/98/554707398.db2.gz MTASDKGEWMLXGR-LOSJGSFVSA-N 0 2 551.043 5.974 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290198 554707690 /nfs/dbraw/zinc/70/76/90/554707690.db2.gz CMUFZOYIKSPTBS-IZZNHLLZSA-N 0 2 547.080 6.225 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000101290186 554707753 /nfs/dbraw/zinc/70/77/53/554707753.db2.gz HEPKBOKQFUFVDX-JWQCQUIFSA-N 0 2 533.053 5.917 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101290752 554708014 /nfs/dbraw/zinc/70/80/14/554708014.db2.gz LOOSGHXXNYMLLR-UIOOFZCWSA-N 0 2 530.625 5.711 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101290934 554708237 /nfs/dbraw/zinc/70/82/37/554708237.db2.gz DPYSVRWDOJSSRC-UIOOFZCWSA-N 0 2 546.624 5.411 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101290947 554708302 /nfs/dbraw/zinc/70/83/02/554708302.db2.gz MFDPVEJGEFMURZ-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101290939 554708332 /nfs/dbraw/zinc/70/83/32/554708332.db2.gz DPYSVRWDOJSSRC-FTJBHMTQSA-N 0 2 546.624 5.411 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000101291699 554708635 /nfs/dbraw/zinc/70/86/35/554708635.db2.gz UABLZPMDTBAPGO-XZOQPEGZSA-N 0 2 541.435 6.310 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c(C)c1 ZINC000101291654 554708694 /nfs/dbraw/zinc/70/86/94/554708694.db2.gz UGIDRQUESZCQGS-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(Br)c4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101292588 554709415 /nfs/dbraw/zinc/70/94/15/554709415.db2.gz CIGXNPFGBQBYGI-BJKOFHAPSA-N 0 2 565.468 6.075 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292892 554709545 /nfs/dbraw/zinc/70/95/45/554709545.db2.gz WACZCPCIOXGTFU-PKTZIBPZSA-N 0 2 587.421 6.044 50 0 KKAALN Cc1ccc(C)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101292904 554709596 /nfs/dbraw/zinc/70/95/96/554709596.db2.gz KCQBCZGLFKXDPE-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3cccc(Br)c3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101292901 554709606 /nfs/dbraw/zinc/70/96/06/554709606.db2.gz WACZCPCIOXGTFU-DHIUTWEWSA-N 0 2 587.421 6.044 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293420 554710087 /nfs/dbraw/zinc/71/00/87/554710087.db2.gz JTSYKCPHUCGHCJ-FTJBHMTQSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293440 554710137 /nfs/dbraw/zinc/71/01/37/554710137.db2.gz NIIOBXFOWNUIQE-JWQCQUIFSA-N 0 2 550.587 5.160 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101294195 554710606 /nfs/dbraw/zinc/71/06/06/554710606.db2.gz IXAOOXUVRFAYGP-RPBOFIJWSA-N 0 2 567.498 6.488 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101294215 554710815 /nfs/dbraw/zinc/71/08/15/554710815.db2.gz ONPGTSBTLYCDDT-RPBOFIJWSA-N 0 2 551.043 5.974 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101294232 554710874 /nfs/dbraw/zinc/71/08/74/554710874.db2.gz WSVPDDWHYMXBEP-DNQXCXABSA-N 0 2 555.006 5.805 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1OC ZINC000101294661 554711295 /nfs/dbraw/zinc/71/12/95/554711295.db2.gz MTOKBBPLAYXZMX-OZXSUGGESA-N 0 2 528.634 5.190 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3OC)S2)cc1 ZINC000101295343 554711944 /nfs/dbraw/zinc/71/19/44/554711944.db2.gz BOFCHTQOBUMHAD-AOYPEHQESA-N 0 2 547.080 6.089 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101295427 554712019 /nfs/dbraw/zinc/71/20/19/554712019.db2.gz BGIWRPRSZRIGDV-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN Cc1ccc(C(NCCc2c[nH]c3ccccc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000101380745 554748008 /nfs/dbraw/zinc/74/80/08/554748008.db2.gz FKORQRGZMTWSJL-OCOZRVBESA-N 0 2 543.421 5.065 50 0 KKAALN Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000101380738 554748126 /nfs/dbraw/zinc/74/81/26/554748126.db2.gz ANXYNNUPIAZYPJ-ULIFNZDWSA-N 0 2 584.676 6.190 50 0 KKAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccc(OCc5ccccc5)cc34)c3ccccc3)C2=O)cc1 ZINC000101380886 554748366 /nfs/dbraw/zinc/74/83/66/554748366.db2.gz QKGXUXRIYGYDDR-QNEJGDQOSA-N 0 2 570.649 5.882 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3Cl)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405210 554761567 /nfs/dbraw/zinc/76/15/67/554761567.db2.gz JAAQZOPSMJVBAQ-UHFFFAOYSA-N 0 2 533.868 7.024 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3Cl)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405261 554761577 /nfs/dbraw/zinc/76/15/77/554761577.db2.gz KYIUYNFIURAKDH-UHFFFAOYSA-N 0 2 533.868 7.024 50 0 KKAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2cccs2)cc1 ZINC000101407790 554762431 /nfs/dbraw/zinc/76/24/31/554762431.db2.gz ADOSBINYAYUECQ-UHFFFAOYSA-N 0 2 591.744 5.243 50 0 KKAALN COc1ccc(NC(=O)c2csc(COc3ccc4c(c3)[C@H](c3ccc(F)cc3)N(C(C)=O)CC4)n2)cc1 ZINC000101450931 554775483 /nfs/dbraw/zinc/77/54/83/554775483.db2.gz KHSZKIHVKZARTN-NDEPHWFRSA-N 0 2 531.609 5.616 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccccc2Cl)CC(c2ccc(C)cc2)=N3)cc1 ZINC000101513447 554793366 /nfs/dbraw/zinc/79/33/66/554793366.db2.gz XOHOFXJTCQRWGI-DEOSSOPVSA-N 0 2 535.029 5.055 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2cccc(N(C)C)c2)nn1-c1ccc(F)cc1 ZINC000101582743 554800790 /nfs/dbraw/zinc/80/07/90/554800790.db2.gz AEPDFLNNSHUKDS-UHFFFAOYSA-N 0 2 552.581 6.728 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1cccc(C)c1C ZINC000101582816 554800796 /nfs/dbraw/zinc/80/07/96/554800796.db2.gz WUMBPHCIJKWUPT-UHFFFAOYSA-N 0 2 544.655 7.067 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000101616372 554806188 /nfs/dbraw/zinc/80/61/88/554806188.db2.gz YCDPJVMMCJILEZ-UHFFFAOYSA-N 0 2 600.675 6.802 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969370 554854748 /nfs/dbraw/zinc/85/47/48/554854748.db2.gz YIQLHTLFJYRQHQ-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969339 554854760 /nfs/dbraw/zinc/85/47/60/554854760.db2.gz BFSGBVDMLFPSNZ-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969375 554854833 /nfs/dbraw/zinc/85/48/33/554854833.db2.gz YIQLHTLFJYRQHQ-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969469 554855128 /nfs/dbraw/zinc/85/51/28/554855128.db2.gz BNMGNNMWEYNDHQ-FTJBHMTQSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969624 554855382 /nfs/dbraw/zinc/85/53/82/554855382.db2.gz DYZFYUWULPZQHX-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969839 554855985 /nfs/dbraw/zinc/85/59/85/554855985.db2.gz GOVAXKZUMCGZLP-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969926 554856209 /nfs/dbraw/zinc/85/62/09/554856209.db2.gz MKMMWOGSAGNWCA-SVBPBHIXSA-N 0 2 542.661 5.499 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101970062 554856531 /nfs/dbraw/zinc/85/65/31/554856531.db2.gz UXXVIPYFAAZONH-FTJBHMTQSA-N 0 2 546.624 5.329 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000101970217 554856990 /nfs/dbraw/zinc/85/69/90/554856990.db2.gz NXUWYGXUNGMXRS-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970474 554857380 /nfs/dbraw/zinc/85/73/80/554857380.db2.gz VQZJXGYKSJXBQI-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970621 554857587 /nfs/dbraw/zinc/85/75/87/554857587.db2.gz ZNHLXQHXHHBMFC-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101970600 554857650 /nfs/dbraw/zinc/85/76/50/554857650.db2.gz CERRIMQBTNOZEG-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101970829 554857862 /nfs/dbraw/zinc/85/78/62/554857862.db2.gz YGXHXMDXLNXAFO-UKILVPOCSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000101970871 554858269 /nfs/dbraw/zinc/85/82/69/554858269.db2.gz ZSOBBXBAIMVJPK-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970852 554858333 /nfs/dbraw/zinc/85/83/33/554858333.db2.gz VGUMZMJKPKWGDG-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Cl)cc3)C2)c1 ZINC000101970965 554858505 /nfs/dbraw/zinc/85/85/05/554858505.db2.gz RYSGOGRPSHTAMJ-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971262 554858999 /nfs/dbraw/zinc/85/89/99/554858999.db2.gz JDONOMXDAMBQBX-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101971521 554859186 /nfs/dbraw/zinc/85/91/86/554859186.db2.gz DFPVCQGIBMIMJT-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101971413 554859304 /nfs/dbraw/zinc/85/93/04/554859304.db2.gz NKJJVHHGTYEZFD-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101971631 554859518 /nfs/dbraw/zinc/85/95/18/554859518.db2.gz GIJNQDOGXXAOBN-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971582 554859564 /nfs/dbraw/zinc/85/95/64/554859564.db2.gz BHMNMOJCOFOZRE-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O ZINC000101971548 554859570 /nfs/dbraw/zinc/85/95/70/554859570.db2.gz ZXZONAMRQRSPIY-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101972361 554860357 /nfs/dbraw/zinc/86/03/57/554860357.db2.gz DUWUBMMXWPYYMY-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101972386 554860420 /nfs/dbraw/zinc/86/04/20/554860420.db2.gz SDWDXGUDNWHUPA-JWQCQUIFSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972315 554860432 /nfs/dbraw/zinc/86/04/32/554860432.db2.gz CHOQWVILCDAQMJ-RRPNLBNLSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101972633 554860685 /nfs/dbraw/zinc/86/06/85/554860685.db2.gz SOUVLAYRZCYUOU-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000101972738 554860926 /nfs/dbraw/zinc/86/09/26/554860926.db2.gz APORHDIACZNIJY-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972910 554861203 /nfs/dbraw/zinc/86/12/03/554861203.db2.gz IPVZHIXAACNXML-DNQXCXABSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972830 554861336 /nfs/dbraw/zinc/86/13/36/554861336.db2.gz JNJGVFDPNGCQAD-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101972915 554861386 /nfs/dbraw/zinc/86/13/86/554861386.db2.gz OOFDGLONQKMQMH-IZZNHLLZSA-N 0 2 530.625 5.711 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101972982 554861562 /nfs/dbraw/zinc/86/15/62/554861562.db2.gz DXUOVWNBCLQVNN-GOTSBHOMSA-N 0 2 542.970 5.935 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000101972949 554861642 /nfs/dbraw/zinc/86/16/42/554861642.db2.gz KLFIORCHWRKOSF-RPWUZVMVSA-N 0 2 522.552 5.590 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000101973134 554861685 /nfs/dbraw/zinc/86/16/85/554861685.db2.gz VOFFOHVIBOPBTJ-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)c1 ZINC000101973247 554861904 /nfs/dbraw/zinc/86/19/04/554861904.db2.gz UPUHOXRZJOOEBE-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1cccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973309 554861927 /nfs/dbraw/zinc/86/19/27/554861927.db2.gz XEELEVNGLPCRFK-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)c1 ZINC000101973283 554861946 /nfs/dbraw/zinc/86/19/46/554861946.db2.gz IMUZEJHIUHOSQC-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000101973333 554862280 /nfs/dbraw/zinc/86/22/80/554862280.db2.gz YXMOOYHEBCYXTQ-FTJBHMTQSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101973423 554862306 /nfs/dbraw/zinc/86/23/06/554862306.db2.gz ATLRYIAFWLEYIU-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN CCC(C)(C)[C@@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102091944 554877925 /nfs/dbraw/zinc/87/79/25/554877925.db2.gz XLWCHVBAZFNCPR-DYBLOJMWSA-N 0 2 607.206 7.711 50 0 KKAALN COc1ccc(CC(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000102144303 554889053 /nfs/dbraw/zinc/88/90/53/554889053.db2.gz XKFLZEWHPGSBIZ-HHHXNRCGSA-N 0 2 547.017 6.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4C)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000102739067 555027653 /nfs/dbraw/zinc/02/76/53/555027653.db2.gz XCHPYQVONCRMQI-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810436 555074564 /nfs/dbraw/zinc/07/45/64/555074564.db2.gz AFAOYCFSQAVDSQ-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3Cl)c2=O)c2c(C)[nH]n(-c3ccccc3Cl)c2=O)cc(Cl)c1OC ZINC000102836023 555080232 /nfs/dbraw/zinc/08/02/32/555080232.db2.gz OLSUWMKZWPFNFV-AREMUKBSSA-N 0 2 599.902 6.831 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccccc2F)cc1 ZINC000102964581 555179890 /nfs/dbraw/zinc/17/98/90/555179890.db2.gz RQWSTSKOUNTDFW-UHFFFAOYSA-N 0 2 560.629 6.984 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000102973419 555183341 /nfs/dbraw/zinc/18/33/41/555183341.db2.gz RELCQNZPISIABO-UHFFFAOYSA-N 0 2 611.529 8.152 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccccc2NS(=O)(=O)c2cc(F)ccc2F)sc2c1CC[C@@H](C)C2 ZINC000102975206 555185118 /nfs/dbraw/zinc/18/51/18/555185118.db2.gz DAWVBLPBBQPFSK-HZPDHXFCSA-N 0 2 606.669 5.313 50 0 KKAALN COc1cc2c(cc1NC(=O)c1cc(-c3ccc(Cl)c(Cl)c3Cl)nc3ccccc31)oc1ccccc12 ZINC000102977510 555186892 /nfs/dbraw/zinc/18/68/92/555186892.db2.gz KZNFWPFNZCUQMM-UHFFFAOYSA-N 0 2 547.825 9.022 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)ccc1Cl ZINC000102999680 555199531 /nfs/dbraw/zinc/19/95/31/555199531.db2.gz LQRDETRTUHCSQW-UHFFFAOYSA-N 0 2 600.118 5.819 50 0 KKAALN COc1ccc2cc(S(=O)(=O)Nc3ccc(Cl)c(Cl)c3)ccc2c1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000103660377 555461579 /nfs/dbraw/zinc/46/15/79/555461579.db2.gz HMKVAHVSIXGQTH-UHFFFAOYSA-N 0 2 606.336 7.064 50 0 KKAALN Cc1c(Br)c(O)c(Br)cc1C1(c2cc(Br)c(O)c(Br)c2C)c2ccccc2OS1(=O)=O ZINC000150339965 571457691 /nfs/dbraw/zinc/45/76/91/571457691.db2.gz YAIOAMXURUBANP-UHFFFAOYSA-N 0 2 698.021 6.779 50 0 KKAALN CC[C@H](C)Oc1ccc(C(c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3C)c2O)cc1 ZINC000150348317 571461094 /nfs/dbraw/zinc/46/10/94/571461094.db2.gz NFASIYHGQJSDJJ-UNUDWIFVSA-N 0 2 656.830 5.309 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCCc1c[nH]c2ccc(OCc3ccccc3)cc12)c1ccc(Cl)cc1 ZINC000150349407 571461411 /nfs/dbraw/zinc/46/14/11/571461411.db2.gz GBDICMDBRAJCGW-NVQSTNCTSA-N 0 2 669.963 6.989 50 0 KKAALN O=C(N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl)N[C@H](Nc1c(Cl)cc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000150351727 571462286 /nfs/dbraw/zinc/46/22/86/571462286.db2.gz SHHDVDUMCZRGRP-KBPBESRZSA-N 0 2 711.730 9.823 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392205 571474387 /nfs/dbraw/zinc/47/43/87/571474387.db2.gz NRGJJSBXVDCEOG-DLFZDVPBSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150392205 571474388 /nfs/dbraw/zinc/47/43/88/571474388.db2.gz NRGJJSBXVDCEOG-DLFZDVPBSA-N 0 2 801.778 8.171 50 0 KKAALN CCOC(=O)[C@](O)(c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)cc1)C(F)(F)F ZINC000150417982 571486301 /nfs/dbraw/zinc/48/63/01/571486301.db2.gz YDGJUENZRLIIMV-XMMPIXPASA-N 0 2 625.423 5.250 50 0 KKAALN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000150425043 571489516 /nfs/dbraw/zinc/48/95/16/571489516.db2.gz AWXCJJFOEIFUIY-NXLUEKNWSA-N 0 2 632.716 7.001 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)c(Cl)cc3Cl)c(Cl)cc2Cl)cc1Cl ZINC000150446776 571501175 /nfs/dbraw/zinc/50/11/75/571501175.db2.gz XZEGQFSRQLBXAB-UHFFFAOYSA-N 0 2 619.137 7.677 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150656899 571526970 /nfs/dbraw/zinc/52/69/70/571526970.db2.gz WLEBREWOBQQEJZ-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150656899 571526973 /nfs/dbraw/zinc/52/69/73/571526973.db2.gz WLEBREWOBQQEJZ-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000227293134 572153411 /nfs/dbraw/zinc/15/34/11/572153411.db2.gz GGPFCCSWAQSKDR-VEEOACQBSA-N 0 2 768.868 7.142 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000227293134 572153415 /nfs/dbraw/zinc/15/34/15/572153415.db2.gz GGPFCCSWAQSKDR-VEEOACQBSA-N 0 2 768.868 7.142 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245245709 572217718 /nfs/dbraw/zinc/21/77/18/572217718.db2.gz GGPFCCSWAQSKDR-SMCANUKXSA-N 0 2 768.868 7.142 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@H](C(=O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245326520 572232921 /nfs/dbraw/zinc/23/29/21/572232921.db2.gz LDEGROAVJRFWPN-CKXMCULTSA-N 0 2 551.067 6.648 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(=C(O)c1ccc(Cl)cc1)[C@]21C(=O)Nc2ccccc21 ZINC000245326520 572232923 /nfs/dbraw/zinc/23/29/23/572232923.db2.gz LDEGROAVJRFWPN-CKXMCULTSA-N 0 2 551.067 6.648 50 0 KKAALN Cc1[nH]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1cccc(O)c1 ZINC000247882633 572248380 /nfs/dbraw/zinc/24/83/80/572248380.db2.gz RTZRBGIMGZBUQT-WLNZHLEZSA-N 0 2 508.622 5.787 50 0 KKAALN COc1ccc(C(=O)[C@@H]2C(=C(O)c3cccc(OC)c3)[C@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)cc1 ZINC000248337251 572258294 /nfs/dbraw/zinc/25/82/94/572258294.db2.gz PPUSSIGHBALZGZ-CWDXJPQLSA-N 0 2 570.645 5.950 50 0 KKAALN O=[N+]([O-])c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)Nc3ccc(Cl)cc3)o2)cc1 ZINC000252510626 572262035 /nfs/dbraw/zinc/26/20/35/572262035.db2.gz AVOIVYJDPPKYMS-UHFFFAOYSA-N 0 2 541.929 5.663 50 0 KKAALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc2[nH]onc-2nc1Nc1cccc(Br)c1 ZINC000252590832 572266698 /nfs/dbraw/zinc/26/66/98/572266698.db2.gz AVQBUXWKFAMGRK-UHFFFAOYSA-N 0 2 539.575 5.086 50 0 KKAALN COc1ccc(CCOc2cc([C@H]3CC(=O)Oc4ccc(C(=O)c5ccccc5)c(O)c43)ccc2OC)cc1 ZINC000253399686 572284856 /nfs/dbraw/zinc/28/48/56/572284856.db2.gz DFILUXSVPNVOEQ-RUZDIDTESA-N 0 2 524.569 5.703 50 0 KKAALN COc1ccc(CCOc2c(OC)cccc2[C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1 ZINC000253408542 572287041 /nfs/dbraw/zinc/28/70/41/572287041.db2.gz KVLGIWVMRWRSNE-DEOSSOPVSA-N 0 2 599.035 6.899 50 0 KKAALN O=C(C[C@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412657 572287980 /nfs/dbraw/zinc/28/79/80/572287980.db2.gz RQWZFRRHHJPSST-HSZRJFAPSA-N 0 2 520.585 5.954 50 0 KKAALN COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1OC ZINC000253413046 572288345 /nfs/dbraw/zinc/28/83/45/572288345.db2.gz SVYZBSPULHNCLQ-INIZCTEOSA-N 0 2 508.910 5.286 50 0 KKAALN CC(C)(C)c1cc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc(C(C)(C)C)c1O ZINC000409415355 1070929465 /nfs/dbraw/zinc/92/94/65/1070929465.db2.gz CGRPJCCAXXCPKL-FQEVSTJZSA-N 0 2 507.026 7.018 50 0 KKAALN CC(NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc21)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000575443560 1071143689 /nfs/dbraw/zinc/14/36/89/1071143689.db2.gz CPVBEIJHBTUHFS-HFTWOUSFSA-N 0 2 522.605 5.053 50 0 KKAALN Cc1cc(SCC(=O)NN=Cc2cc(Br)c(O)c(Br)c2)c(C)cc1Br ZINC000263631397 1071155808 /nfs/dbraw/zinc/15/58/08/1071155808.db2.gz FJHLLHCLNBXMCL-UHFFFAOYSA-N 0 2 551.098 5.539 50 0 KKAALN O=[N+]([O-])c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000254292700 1072844244 /nfs/dbraw/zinc/84/42/44/1072844244.db2.gz HCSFSCPFVDLQQC-UHFFFAOYSA-N 0 2 573.034 6.348 50 0 KKAALN O=C(COc1c(Br)cc(Br)cc1Br)N/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000150409689 1072902306 /nfs/dbraw/zinc/90/23/06/1072902306.db2.gz JGEYJAMVMDCBLO-IGCPIRJNSA-N 0 2 664.768 5.734 50 0 KKAALN COc1ccc(-c2nc3ccccc3c(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)c2C)cc1 ZINC000000673106 551519772 /nfs/dbraw/zinc/51/97/72/551519772.db2.gz PGMCMTZAIWUISP-UHFFFAOYSA-N 0 2 528.590 5.568 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404632 551661531 /nfs/dbraw/zinc/66/15/31/551661531.db2.gz XXUNLIARTXNKPG-VWLOTQADSA-N 0 2 504.384 5.996 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(OC)cc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001404659 551661704 /nfs/dbraw/zinc/66/17/04/551661704.db2.gz BHKXKWJVOXOZNI-SANMLTNESA-N 0 2 534.410 6.005 50 0 KKAALN S=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1SCc1cc(Cl)cc2c1OCOC2 ZINC000001572766 551684983 /nfs/dbraw/zinc/68/49/83/551684983.db2.gz LFHLYIPCTSQTTF-UHFFFAOYSA-N 0 2 511.883 7.615 50 0 KKAALN O=S(=O)(Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1Cc1ccccc1)c1ccc(Cl)cc1 ZINC000001866662 551718197 /nfs/dbraw/zinc/71/81/97/551718197.db2.gz KWSFRPHHLBIBMU-UHFFFAOYSA-N 0 2 589.098 5.920 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Cl)cc(Br)c1O ZINC000001884526 551725260 /nfs/dbraw/zinc/72/52/60/551725260.db2.gz SYYJGFHVZLVAAR-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN CCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000001891455 551726722 /nfs/dbraw/zinc/72/67/22/551726722.db2.gz BGQMWUMEWHBJMW-UHFFFAOYSA-N 0 2 552.653 5.466 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccccc1)C(=C(O)c1ccc(Br)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000001901415 551731068 /nfs/dbraw/zinc/73/10/68/551731068.db2.gz YJUDNCXMAMUTNM-AOFBEVEVSA-N 0 2 589.489 6.695 50 0 KKAALN O=C(Nc1ccc(Br)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Br)cc(Br)c1O ZINC000001919959 551734371 /nfs/dbraw/zinc/73/43/71/551734371.db2.gz RYVRJPRBOQWFKD-UHFFFAOYSA-N 0 2 588.477 6.816 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(=O)c2ccc(Cl)cc2)c1)c1cc(Cl)cc(I)c1O ZINC000001919971 551734522 /nfs/dbraw/zinc/73/45/22/551734522.db2.gz XORLRLMNESBVRE-UHFFFAOYSA-N 0 2 546.575 6.440 50 0 KKAALN O=C(Nc1cc(Cl)cc(C(=O)c2ccc(Cl)cc2)c1Cl)c1cc(Cl)cc(Br)c1O ZINC000001920044 551734583 /nfs/dbraw/zinc/73/45/83/551734583.db2.gz SSNPQQQVTWTTPX-UHFFFAOYSA-N 0 2 534.020 7.252 50 0 KKAALN O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002153404 551779163 /nfs/dbraw/zinc/77/91/63/551779163.db2.gz WPTHELVCZHWYGG-UHFFFAOYSA-N 0 2 560.686 5.194 50 0 KKAALN FC(F)(F)Oc1ccc(Nc2nc(Nc3nc(-c4ccccc4)cs3)nc(N3CCCCC3)n2)cc1 ZINC000002192113 551790472 /nfs/dbraw/zinc/79/04/72/551790472.db2.gz NOCSJUOHIJRJDG-UHFFFAOYSA-N 0 2 513.549 6.371 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Cl)cc1 ZINC000002212484 551794463 /nfs/dbraw/zinc/79/44/63/551794463.db2.gz NHZGJYIDAUEUCZ-UHFFFAOYSA-N 0 2 547.990 5.429 50 0 KKAALN CCCCCCn1c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c(=O)c2ccccc21 ZINC000002291382 552088591 /nfs/dbraw/zinc/08/85/91/552088591.db2.gz MZPWWSYCVZHPNZ-UHFFFAOYSA-N 0 2 511.647 7.125 50 0 KKAALN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)n1 ZINC000002314263 552092210 /nfs/dbraw/zinc/09/22/10/552092210.db2.gz AZZPOOFYBOTNRN-UHFFFAOYSA-N 0 2 530.716 5.757 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c1nc(C1CC1)cc2C(F)F)CC[C@H](C(C)(C)C)C3 ZINC000002778138 552187691 /nfs/dbraw/zinc/18/76/91/552187691.db2.gz BABPFUVAJZSZIE-AWEZNQCLSA-N 0 2 526.613 5.159 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1)CC[C@H](C(C)(C)C)C3 ZINC000002786391 552190695 /nfs/dbraw/zinc/19/06/95/552190695.db2.gz IZPGBHIRNRJUSV-ZDUSSCGKSA-N 0 2 563.573 6.030 50 0 KKAALN COc1cc2c3c(C)nn(-c4ccccc4)c3nc(-c3cc(Br)cc(Br)c3O)c2cc1OC ZINC000002869790 552206677 /nfs/dbraw/zinc/20/66/77/552206677.db2.gz QPCZGVBJTDOSQX-UHFFFAOYSA-N 0 2 569.253 6.797 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCc4ccc(Cl)cc4)cc3)c(=O)c2cc1OCC ZINC000003010305 552256374 /nfs/dbraw/zinc/25/63/74/552256374.db2.gz ZUPKLBCTYPNOJI-UHFFFAOYSA-N 0 2 524.042 5.488 50 0 KKAALN Cc1ccccc1Cn1cnc2c1cc(C)c(C)c2NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000003133200 552292787 /nfs/dbraw/zinc/29/27/87/552292787.db2.gz KOWSFMGUPFUHFQ-UHFFFAOYSA-N 0 2 508.858 6.771 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)c(Cl)cc2Cl)cc1Cl ZINC000003226180 552312775 /nfs/dbraw/zinc/31/27/75/552312775.db2.gz VQROAJONVIIGHY-UHFFFAOYSA-N 0 2 573.838 5.488 50 0 KKAALN COc1cc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)cc(OC)c1 ZINC000003226184 552312868 /nfs/dbraw/zinc/31/28/68/552312868.db2.gz QTWXQEJRKAHXPD-UHFFFAOYSA-N 0 2 575.854 5.734 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cccc(Cl)c3Cl)c(Cl)cc2Cl)cc1Cl ZINC000003229470 552314787 /nfs/dbraw/zinc/31/47/87/552314787.db2.gz VQURNXSOIVZKDA-UHFFFAOYSA-N 0 2 584.692 7.024 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(F)cc1C)CCCC2 ZINC000003328360 552358228 /nfs/dbraw/zinc/35/82/28/552358228.db2.gz UDPCKXGPAHQMCB-UHFFFAOYSA-N 0 2 540.642 5.739 50 0 KKAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1F)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000003363134 552372192 /nfs/dbraw/zinc/37/21/92/552372192.db2.gz ZJECNMGZBMBACC-UHFFFAOYSA-N 0 2 548.873 5.233 50 0 KKAALN O=C(NCc1cccc(Cl)c1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003630308 552397324 /nfs/dbraw/zinc/39/73/24/552397324.db2.gz NZAVUPKKCFNBAF-UHFFFAOYSA-N 0 2 514.832 5.079 50 0 KKAALN CC(C)(C)c1ccc(S(=O)(=O)Nc2c(Oc3cccc(OC(F)(F)F)c3)ncnc2Oc2cccc(OC(F)(F)F)c2)cc1 ZINC000004106777 552437175 /nfs/dbraw/zinc/43/71/75/552437175.db2.gz QONTXYCZLXHORK-UHFFFAOYSA-N 0 2 643.562 7.957 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1)c1cc(I)cc(I)c1O ZINC000004181897 552446894 /nfs/dbraw/zinc/44/68/94/552446894.db2.gz VAGPBBTZQWZXTK-UHFFFAOYSA-N 0 2 626.015 6.953 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000004239712 552452313 /nfs/dbraw/zinc/45/23/13/552452313.db2.gz ZWHCZRKSCNHPCC-JCMHNJIXSA-N 0 2 504.468 5.357 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000004239712 552452317 /nfs/dbraw/zinc/45/23/17/552452317.db2.gz ZWHCZRKSCNHPCC-JCMHNJIXSA-N 0 2 504.468 5.357 50 0 KKAALN C[C@@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000006023818 552520168 /nfs/dbraw/zinc/52/01/68/552520168.db2.gz JWQSSXFMBCNCBX-FQEVSTJZSA-N 0 2 586.670 5.967 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2[C@@H](C)c2ccccc2)cc1 ZINC000006023691 552520174 /nfs/dbraw/zinc/52/01/74/552520174.db2.gz UEEPOFJDVXOMMB-QHCPKHFHSA-N 0 2 596.734 6.444 50 0 KKAALN C[C@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccccc1 ZINC000006024088 552520646 /nfs/dbraw/zinc/52/06/46/552520646.db2.gz RGCAHAAENHXZIK-OAQYLSRUSA-N 0 2 568.680 5.827 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CC[C@@H](C)C2 ZINC000006144339 552546114 /nfs/dbraw/zinc/54/61/14/552546114.db2.gz VZOBAZIYOBMZGM-HZPDHXFCSA-N 0 2 576.718 5.096 50 0 KKAALN C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)C(=O)N1c2ccccc2C[C@H]1C ZINC000006144389 552546404 /nfs/dbraw/zinc/54/64/04/552546404.db2.gz ANVFPWBXMSPVKR-ZIAGYGMSSA-N 0 2 539.462 5.379 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1C)CCC2 ZINC000006146094 552547704 /nfs/dbraw/zinc/54/77/04/552547704.db2.gz JZSOIQHOQDFQOL-UHFFFAOYSA-N 0 2 508.625 5.210 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006146959 552548688 /nfs/dbraw/zinc/54/86/88/552548688.db2.gz OQAKLCVRSPJPGV-UHFFFAOYSA-N 0 2 523.747 6.719 50 0 KKAALN O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(F)cc2F)c1 ZINC000006147071 552548865 /nfs/dbraw/zinc/54/88/65/552548865.db2.gz NTXUWFLYBLCWAZ-UHFFFAOYSA-N 0 2 575.515 6.289 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000008385583 552991085 /nfs/dbraw/zinc/99/10/85/552991085.db2.gz IQKKHEGMOJUVFP-UHFFFAOYSA-N 0 2 606.704 6.342 50 0 KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccc(Cl)cc1 ZINC000008435235 553030110 /nfs/dbraw/zinc/03/01/10/553030110.db2.gz KEKNQMWDMHZJRU-UHFFFAOYSA-N 0 2 621.137 7.897 50 0 KKAALN Cc1ccc(-n2c(O)c([C@@H]3c4ccccc4O[C@@H]4[C@@H]3C(=O)N(c3ccc(C)cc3)C(=S)N4c3ccc(C)cc3)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000008437587 553031727 /nfs/dbraw/zinc/03/17/27/553031727.db2.gz GTLYIJILWSWQNP-FPGWNUSTSA-N 0 2 736.919 8.158 50 0 KKAALN COc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000008951481 553193795 /nfs/dbraw/zinc/19/37/95/553193795.db2.gz OMTPOFZUSMEAEM-GFMRDNFCSA-N 0 2 516.695 5.636 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000009432154 553261353 /nfs/dbraw/zinc/26/13/53/553261353.db2.gz FSGMRYCZFQJSBK-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432204 553261591 /nfs/dbraw/zinc/26/15/91/553261591.db2.gz RJGJOHBJMDGYOD-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432197 553261604 /nfs/dbraw/zinc/26/16/04/553261604.db2.gz YZGWSZOWHJVTGX-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000009432219 553261984 /nfs/dbraw/zinc/26/19/84/553261984.db2.gz CKUJVHJRCRENBT-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000009432268 553262278 /nfs/dbraw/zinc/26/22/78/553262278.db2.gz OMWATHXHDDRULR-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000009432267 553262286 /nfs/dbraw/zinc/26/22/86/553262286.db2.gz OMWATHXHDDRULR-BJKOFHAPSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1 ZINC000009432310 553262331 /nfs/dbraw/zinc/26/23/31/553262331.db2.gz XPCHFEWGWAJSTF-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)cc1 ZINC000009597254 553283529 /nfs/dbraw/zinc/28/35/29/553283529.db2.gz VJAPDTLSTWSHGJ-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009597377 553283816 /nfs/dbraw/zinc/28/38/16/553283816.db2.gz DSZXWLFSRIZUAJ-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000009679449 553296317 /nfs/dbraw/zinc/29/63/17/553296317.db2.gz CXNZHIHQIGJOES-NDEPHWFRSA-N 0 2 511.578 5.801 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000009679445 553296357 /nfs/dbraw/zinc/29/63/57/553296357.db2.gz UUBKIFNNWCKQEV-NDEPHWFRSA-N 0 2 527.577 5.506 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1c(Cl)cccc1Cl ZINC000009892688 553315325 /nfs/dbraw/zinc/31/53/25/553315325.db2.gz QADJBSHBFFUTIC-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112488 553351434 /nfs/dbraw/zinc/35/14/34/553351434.db2.gz UWCWRZBAWQHSCZ-UHFFFAOYSA-N 0 2 514.028 5.302 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112488 553351435 /nfs/dbraw/zinc/35/14/35/553351435.db2.gz UWCWRZBAWQHSCZ-UHFFFAOYSA-N 0 2 514.028 5.302 50 0 KKAALN COc1ccc(-c2nnc(S[C@H](C(=O)Nc3cc(Cl)cc(Cl)c3)c3ccccc3)[nH]c2=O)cc1 ZINC000012947649 553428102 /nfs/dbraw/zinc/42/81/02/553428102.db2.gz YSHFHLNUXLWZPY-NRFANRHFSA-N 0 2 513.406 6.032 50 0 KKAALN Cc1ccc2c(c1)-c1c(ss/c1=N\c1ccc(S(=O)(=O)Nc3nccs3)cc1)C(C)(C)N2 ZINC000013757151 553488287 /nfs/dbraw/zinc/48/82/87/553488287.db2.gz KEEHIWPLVGUGLG-GFMRDNFCSA-N 0 2 500.696 5.935 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000020134645 553592879 /nfs/dbraw/zinc/59/28/79/553592879.db2.gz VAEJEMKZFYBGCK-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000020134594 553593000 /nfs/dbraw/zinc/59/30/00/553593000.db2.gz UYBBNNSNAGZWNZ-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Br)c3ccccc23)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000072114033 553640546 /nfs/dbraw/zinc/64/05/46/553640546.db2.gz BNCXECISNXKDIQ-UHFFFAOYSA-N 0 2 626.526 8.531 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490532 553660389 /nfs/dbraw/zinc/66/03/89/553660389.db2.gz NWSRZZYVUFWCMS-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490570 553660679 /nfs/dbraw/zinc/66/06/79/553660679.db2.gz XMPLHIXGFUECHQ-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490604 553661125 /nfs/dbraw/zinc/66/11/25/553661125.db2.gz NVCGDBMRMCIVKL-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000020490610 553661149 /nfs/dbraw/zinc/66/11/49/553661149.db2.gz NVCGDBMRMCIVKL-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000020490628 553661266 /nfs/dbraw/zinc/66/12/66/553661266.db2.gz ORMXBYKDBYQCEH-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490664 553661448 /nfs/dbraw/zinc/66/14/48/553661448.db2.gz QLGBZFPCVVDHDX-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490710 553661501 /nfs/dbraw/zinc/66/15/01/553661501.db2.gz SENQOYBAHGIOGU-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000020490729 553661993 /nfs/dbraw/zinc/66/19/93/553661993.db2.gz HSJWZLIWPHMEET-PKTZIBPZSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020490775 553662023 /nfs/dbraw/zinc/66/20/23/553662023.db2.gz UEPYKASWMPPSOD-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490827 553662435 /nfs/dbraw/zinc/66/24/35/553662435.db2.gz YBIRRHGVVMGIIA-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490795 553662452 /nfs/dbraw/zinc/66/24/52/553662452.db2.gz ADUMCNZFXDWZJV-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490813 553662459 /nfs/dbraw/zinc/66/24/59/553662459.db2.gz SEPSGLHSFPZEHY-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490857 553662837 /nfs/dbraw/zinc/66/28/37/553662837.db2.gz WGDFYHIRPMGLPK-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020490998 553663598 /nfs/dbraw/zinc/66/35/98/553663598.db2.gz CPCVBPZVICWZLZ-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020491020 553663624 /nfs/dbraw/zinc/66/36/24/553663624.db2.gz MDKGUXZPXLFGRR-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490972 553663687 /nfs/dbraw/zinc/66/36/87/553663687.db2.gz URGKPIKEVZIJCN-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490976 553663693 /nfs/dbraw/zinc/66/36/93/553663693.db2.gz BDWDECTYOXTUTC-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491252 553664742 /nfs/dbraw/zinc/66/47/42/553664742.db2.gz IEPMELQJCISHDB-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491328 553665073 /nfs/dbraw/zinc/66/50/73/553665073.db2.gz CGYCADBPENOALF-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)N1CCC(Cc2ccccc2)CC1 ZINC000020645613 553685011 /nfs/dbraw/zinc/68/50/11/553685011.db2.gz SZKYIAQJVOZBPH-UHFFFAOYSA-N 0 2 504.055 5.856 50 0 KKAALN CSc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020849964 553699371 /nfs/dbraw/zinc/69/93/71/553699371.db2.gz ZDSWVBOHRMYAMF-RPBOFIJWSA-N 0 2 514.676 5.895 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 ZINC000020855084 553700144 /nfs/dbraw/zinc/70/01/44/553700144.db2.gz ZJWLNMUMHBGGSE-NDEPHWFRSA-N 0 2 509.606 6.309 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020903549 553701339 /nfs/dbraw/zinc/70/13/39/553701339.db2.gz DMPDWJBYQOLIJC-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c(C)c1 ZINC000020903647 553701792 /nfs/dbraw/zinc/70/17/92/553701792.db2.gz BUROTVNHWWEMOV-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000020903785 553702514 /nfs/dbraw/zinc/70/25/14/553702514.db2.gz CMGWRYVSSXMSRR-JWQCQUIFSA-N 0 2 518.589 5.705 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903958 553702863 /nfs/dbraw/zinc/70/28/63/553702863.db2.gz MNKXAFWYIFSSDZ-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020903974 553702951 /nfs/dbraw/zinc/70/29/51/553702951.db2.gz UTSTUAWRZPKSMQ-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O ZINC000020903968 553702996 /nfs/dbraw/zinc/70/29/96/553702996.db2.gz MXBYVFRZOLVLRC-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020904000 553703174 /nfs/dbraw/zinc/70/31/74/553703174.db2.gz BYOWRYZAYRGSKB-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020904060 553703580 /nfs/dbraw/zinc/70/35/80/553703580.db2.gz DIVNVEFPIVNRPM-SXOMAYOGSA-N 0 2 526.662 5.798 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115764 553726047 /nfs/dbraw/zinc/72/60/47/553726047.db2.gz KCQVQHLXLDYYKF-FQEVSTJZSA-N 0 2 518.562 5.610 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115764 553726050 /nfs/dbraw/zinc/72/60/50/553726050.db2.gz KCQVQHLXLDYYKF-FQEVSTJZSA-N 0 2 518.562 5.610 50 0 biogenic KKAALN CCCOc1cccc([C@@H]2C(S(=O)(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(Cl)c(Cl)c2)c1 ZINC000024193211 553790484 /nfs/dbraw/zinc/79/04/84/553790484.db2.gz LDSGAMYJONZMDX-JOCHJYFZSA-N 0 2 518.418 6.114 50 0 KKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4ccc(C(F)(F)F)cc4)C3=O)C2=O)c1C ZINC000097956051 553835681 /nfs/dbraw/zinc/83/56/81/553835681.db2.gz OEMHYQAQSZEVLA-HAHDFKILSA-N 0 2 532.522 5.973 50 0 KKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4ccc(C(F)(F)F)cc4)C3=O)c2=O)c1C ZINC000097956051 553835683 /nfs/dbraw/zinc/83/56/83/553835683.db2.gz OEMHYQAQSZEVLA-HAHDFKILSA-N 0 2 532.522 5.973 50 0 KKAALN Cc1ccccc1CSC1=N[C@H](c2cccc(Br)c2)C2(C(=O)NC(=O)NC2=O)[C@@H](c2cccc(Br)c2)N1 ZINC000033357607 553949306 /nfs/dbraw/zinc/94/93/06/553949306.db2.gz ZGAYXYKGKIICMC-FGZHOGPDSA-N 0 2 642.373 6.388 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(Br)cc3)C2)cc1 ZINC000033357637 553949704 /nfs/dbraw/zinc/94/97/04/553949704.db2.gz RVTUWLRLFOIAMS-ZEQRLZLVSA-N 0 2 563.477 5.636 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccccc2)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097972079 553965813 /nfs/dbraw/zinc/96/58/13/553965813.db2.gz CNDWSLNDZODQKR-SANMLTNESA-N 0 2 566.606 6.196 50 0 biogenic KKAALN COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cccc6ccccc65)nc4c32)cc1OC ZINC000098000062 554048400 /nfs/dbraw/zinc/04/84/00/554048400.db2.gz HQCUNUBYGBUMRQ-LJAQVGFWSA-N 0 2 566.621 6.742 50 0 KKAALN COc1ccc(N2C(=O)C(c3c(=O)n(-c4ccc(Cl)cc4)[nH]c3C(C)C)=C(N3CCC(C)CC3)C2=O)cc1 ZINC000098012488 554091245 /nfs/dbraw/zinc/09/12/45/554091245.db2.gz ADVUEIGHROVGIV-UHFFFAOYSA-N 0 2 535.044 5.380 50 0 KKAALN CCc1cc(N2CCN(c3ccccc3F)CC2)nc(SCc2cccc(C(=O)NCc3cccnc3)c2)n1 ZINC000098015052 554095174 /nfs/dbraw/zinc/09/51/74/554095174.db2.gz MRYWKXWANKLORM-UHFFFAOYSA-N 0 2 542.684 5.122 50 0 KKAALN Cc1nc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Br)cc2)sc1C ZINC000098047907 554157226 /nfs/dbraw/zinc/15/72/26/554157226.db2.gz XEURDULNAOCBOX-QGZVFWFLSA-N 0 2 539.860 5.507 50 0 KKAALN Cc1nc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Br)cc2)sc1C ZINC000098047908 554157429 /nfs/dbraw/zinc/15/74/29/554157429.db2.gz XEURDULNAOCBOX-KRWDZBQOSA-N 0 2 539.860 5.507 50 0 KKAALN COc1c(Cl)cc(Cl)cc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000098049856 554169550 /nfs/dbraw/zinc/16/95/50/554169550.db2.gz PNRXXEVOLJPIHF-DNQXCXABSA-N 0 2 535.431 6.163 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OCc2ccc(C)cc2)cc1 ZINC000100063151 554199272 /nfs/dbraw/zinc/19/92/72/554199272.db2.gz SAZIPHDGOCJCJK-UHFFFAOYSA-N 0 2 556.666 7.154 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1OCc1ccc(F)cc1 ZINC000100091318 554211480 /nfs/dbraw/zinc/21/14/80/554211480.db2.gz IWFYZSVYDOYNKE-UHFFFAOYSA-N 0 2 560.629 6.984 50 0 KKAALN O=C([O-])c1cc([NH2+]Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)ccc1N1CCOCC1 ZINC000100170747 554238019 /nfs/dbraw/zinc/23/80/19/554238019.db2.gz JNPBKKHKEDXMQR-UHFFFAOYSA-N 0 2 531.834 5.828 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000040484950 554286961 /nfs/dbraw/zinc/28/69/61/554286961.db2.gz SNILAEDHFMHLOL-RPBOFIJWSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(Cl)c3)S2)cc1 ZINC000040485264 554287006 /nfs/dbraw/zinc/28/70/06/554287006.db2.gz BAEYWRQTLUNWQN-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000059103179 554379161 /nfs/dbraw/zinc/37/91/61/554379161.db2.gz BQAZGAJNMCLQGI-VWLOTQADSA-N 0 2 532.394 5.774 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O)c1ccc(C(C)(C)C)cc1 ZINC000100430173 554390918 /nfs/dbraw/zinc/39/09/18/554390918.db2.gz LRGVYCNWGHGSOP-UHFFFAOYSA-N 0 2 572.673 6.316 50 0 KKAALN CCc1nn(-c2ccccc2)c2nc(-c3cc(Br)c(O)c(Br)c3)c3cc(OC)c(OC)cc3c12 ZINC000100694504 554450743 /nfs/dbraw/zinc/45/07/43/554450743.db2.gz WSOHNVKFCBTWEL-UHFFFAOYSA-N 0 2 583.280 7.051 50 0 KKAALN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)C3=C(O)c4ccccc4CC3)C2=O)c1 ZINC000101091151 554582199 /nfs/dbraw/zinc/58/21/99/554582199.db2.gz WSOZPASTTBPAHE-BTYSJIOQSA-N 0 2 532.434 5.205 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1OC ZINC000101289805 554707217 /nfs/dbraw/zinc/70/72/17/554707217.db2.gz ORLZBKYMHZYZHG-OZXSUGGESA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1OC ZINC000101289812 554707460 /nfs/dbraw/zinc/70/74/60/554707460.db2.gz ORLZBKYMHZYZHG-JYFHCDHNSA-N 0 2 563.079 5.844 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101290762 554708045 /nfs/dbraw/zinc/70/80/45/554708045.db2.gz LOOSGHXXNYMLLR-FTJBHMTQSA-N 0 2 530.625 5.711 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(Br)c4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101292596 554709476 /nfs/dbraw/zinc/70/94/76/554709476.db2.gz CIGXNPFGBQBYGI-DNQXCXABSA-N 0 2 565.468 6.075 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293364 554709856 /nfs/dbraw/zinc/70/98/56/554709856.db2.gz LRWJQLXTKOEIOI-RPLLCQBOSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293375 554709877 /nfs/dbraw/zinc/70/98/77/554709877.db2.gz ZQNKCGCKJSIUQJ-OZXSUGGESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293382 554710041 /nfs/dbraw/zinc/71/00/41/554710041.db2.gz ZQNKCGCKJSIUQJ-BVAGGSTKSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101293412 554710100 /nfs/dbraw/zinc/71/01/00/554710100.db2.gz JTSYKCPHUCGHCJ-UIOOFZCWSA-N 0 2 563.079 5.844 50 0 KKAALN COc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1OC ZINC000101293379 554710123 /nfs/dbraw/zinc/71/01/23/554710123.db2.gz ZQNKCGCKJSIUQJ-ZEQKJWHPSA-N 0 2 528.634 5.190 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Br)cc3)C2)cc1 ZINC000101293393 554710154 /nfs/dbraw/zinc/71/01/54/554710154.db2.gz AXYCOIVCORFPAX-RPWUZVMVSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(SC)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000101294697 554711513 /nfs/dbraw/zinc/71/15/13/554711513.db2.gz LDTOQJNNKGDOSB-DQEYMECFSA-N 0 2 530.675 5.595 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1OC ZINC000101294674 554711572 /nfs/dbraw/zinc/71/15/72/554711572.db2.gz MTOKBBPLAYXZMX-ZEQKJWHPSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccccc2)=NC1=O ZINC000101295447 554711979 /nfs/dbraw/zinc/71/19/79/554711979.db2.gz VKMJUTBKLMBVBR-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000101295444 554712048 /nfs/dbraw/zinc/71/20/48/554712048.db2.gz VKMJUTBKLMBVBR-NOZRDPDXSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cc4oc5ccccc5c4cc3OC)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405173 554761500 /nfs/dbraw/zinc/76/15/00/554761500.db2.gz UAXCLSLRQJDHQR-UHFFFAOYSA-N 0 2 585.085 7.625 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3Br)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405228 554761511 /nfs/dbraw/zinc/76/15/11/554761511.db2.gz FOJGLNFMMLAXGN-UHFFFAOYSA-N 0 2 543.874 6.480 50 0 KKAALN Cc1ccc(SC(Sc2ccc(C)cc2)=c2[nH]c(=O)c(=C(Sc3ccc(C)cc3)Sc3ccc(C)cc3)[nH]c2=O)cc1 ZINC000101411050 554763901 /nfs/dbraw/zinc/76/39/01/554763901.db2.gz LSJIJFKJVNYNOT-UHFFFAOYSA-N 0 2 626.894 7.597 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(N(C)c2ccccc2)cc1 ZINC000101456904 554777842 /nfs/dbraw/zinc/77/78/42/554777842.db2.gz VQRDMDSCUSNHJU-UHFFFAOYSA-N 0 2 541.655 7.034 50 0 KKAALN CCOc1cc(/C=c2\sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(I)c1O ZINC000101473185 554781763 /nfs/dbraw/zinc/78/17/63/554781763.db2.gz TZWHFKKEPFESLL-IGSWSUAKSA-N 0 2 612.514 5.089 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccccc1Cl ZINC000101471055 554781789 /nfs/dbraw/zinc/78/17/89/554781789.db2.gz YRHAISBZLVICQZ-UHFFFAOYSA-N 0 2 621.093 7.147 50 0 KKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534509 554795506 /nfs/dbraw/zinc/79/55/06/554795506.db2.gz DEWHZKYFQSFFFT-UKILVPOCSA-N 0 2 506.940 5.989 50 0 KKAALN CC(=O)Oc1c(Br)cc(C2=NN(C(C)=O)[C@H](c3cccc(Br)c3)O2)cc1Br ZINC000101580727 554799836 /nfs/dbraw/zinc/79/98/36/554799836.db2.gz VCZKIBRQPSSASU-SFHVURJKSA-N 0 2 561.024 5.139 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2ccc(C)cc2)nn1-c1ccc(F)cc1 ZINC000101582924 554800762 /nfs/dbraw/zinc/80/07/62/554800762.db2.gz YARZOHGZFISTHD-UHFFFAOYSA-N 0 2 539.994 7.485 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3cccc(F)c3)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1cccc(C)c1C ZINC000101582755 554800767 /nfs/dbraw/zinc/80/07/67/554800767.db2.gz IMXOOBZNMXTSSP-UHFFFAOYSA-N 0 2 562.645 7.206 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3Cl)cc2)c(-c2cccc(N(C)C)c2)nn1-c1ccc(F)cc1 ZINC000101582950 554800786 /nfs/dbraw/zinc/80/07/86/554800786.db2.gz OOVKDUWCQPQEQN-UHFFFAOYSA-N 0 2 569.036 7.242 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000101616426 554806076 /nfs/dbraw/zinc/80/60/76/554806076.db2.gz PCKZWDDCAUSHFT-UHFFFAOYSA-N 0 2 625.512 7.792 50 0 KKAALN COc1cccc(C(=O)[C@@H]2[C@@H](C(=O)c3ccc(Cl)cc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3c4ccccc4C=C[N@H+]32)c1 ZINC000101669892 554823276 /nfs/dbraw/zinc/82/32/76/554823276.db2.gz NEYJUINPJFJKDW-GGKJBDKJSA-N 0 2 561.037 6.330 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969262 554854527 /nfs/dbraw/zinc/85/45/27/554854527.db2.gz KSXFNVUGUHMKDZ-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969254 554854644 /nfs/dbraw/zinc/85/46/44/554854644.db2.gz XLGYOYIMKQPLNJ-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969290 554854718 /nfs/dbraw/zinc/85/47/18/554854718.db2.gz GIXXUUBSDCOMCP-AZGAKELHSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101969358 554854869 /nfs/dbraw/zinc/85/48/69/554854869.db2.gz LSKCJZNYUZMMJZ-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969379 554854876 /nfs/dbraw/zinc/85/48/76/554854876.db2.gz YIQLHTLFJYRQHQ-CLJLJLNGSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969401 554855042 /nfs/dbraw/zinc/85/50/42/554855042.db2.gz XXYYDKNUKHNYCJ-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969478 554855092 /nfs/dbraw/zinc/85/50/92/554855092.db2.gz MCCMHWJIUNUHHY-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969581 554855298 /nfs/dbraw/zinc/85/52/98/554855298.db2.gz ZNCUKPAKIUWSAC-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969593 554855322 /nfs/dbraw/zinc/85/53/22/554855322.db2.gz RQFARRUFUCJHBJ-ZCYQVOJMSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101969508 554855331 /nfs/dbraw/zinc/85/53/31/554855331.db2.gz DYJCJNKNADSXFE-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969745 554855556 /nfs/dbraw/zinc/85/55/56/554855556.db2.gz MEXXTCVXAHWIGC-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969678 554855634 /nfs/dbraw/zinc/85/56/34/554855634.db2.gz LRHVMSMWDIBOJA-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969865 554855798 /nfs/dbraw/zinc/85/57/98/554855798.db2.gz LENJIMNNGGNCAF-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969843 554855831 /nfs/dbraw/zinc/85/58/31/554855831.db2.gz GOVAXKZUMCGZLP-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969881 554855919 /nfs/dbraw/zinc/85/59/19/554855919.db2.gz ZHAKMGNDXCJQMS-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101970398 554856835 /nfs/dbraw/zinc/85/68/35/554856835.db2.gz SBYVOZUQPMQWGV-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970375 554856852 /nfs/dbraw/zinc/85/68/52/554856852.db2.gz FBVZQYQROFJTOC-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101970203 554856973 /nfs/dbraw/zinc/85/69/73/554856973.db2.gz TVRCJLOOMDUYMD-VWNXMTODSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1F ZINC000101970257 554857018 /nfs/dbraw/zinc/85/70/18/554857018.db2.gz FYKNQZIKFAMLOG-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970437 554857108 /nfs/dbraw/zinc/85/71/08/554857108.db2.gz XMRFMBMHUIXGCS-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970484 554857124 /nfs/dbraw/zinc/85/71/24/554857124.db2.gz VQZJXGYKSJXBQI-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970557 554857508 /nfs/dbraw/zinc/85/75/08/554857508.db2.gz HTGBTXCGPOYUGU-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101970707 554857627 /nfs/dbraw/zinc/85/76/27/554857627.db2.gz DETMRDDZLJAFTE-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000101970767 554857961 /nfs/dbraw/zinc/85/79/61/554857961.db2.gz HMLHMQVCMHXYKQ-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970779 554858021 /nfs/dbraw/zinc/85/80/21/554858021.db2.gz FVHJDBCQMOOJIU-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970936 554858241 /nfs/dbraw/zinc/85/82/41/554858241.db2.gz FNTNPYNXFVNEJR-BDYUSTAISA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970902 554858395 /nfs/dbraw/zinc/85/83/95/554858395.db2.gz VBSIOQWTDPIAIE-RSXGOPAZSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(F)cc3)C2)c1 ZINC000101971015 554858575 /nfs/dbraw/zinc/85/85/75/554858575.db2.gz YJYULRZBMUKXJS-AOYPEHQESA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(F)cc3)C2)c1 ZINC000101971010 554858601 /nfs/dbraw/zinc/85/86/01/554858601.db2.gz YJYULRZBMUKXJS-AZGAKELHSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970962 554858695 /nfs/dbraw/zinc/85/86/95/554858695.db2.gz SUMRMHUYBBBBGY-AOYPEHQESA-N 0 2 546.624 5.329 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101971200 554858871 /nfs/dbraw/zinc/85/88/71/554858871.db2.gz ZDBUKUZWTGWBBW-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101971231 554858878 /nfs/dbraw/zinc/85/88/78/554858878.db2.gz GCVJHGHIPVSJPA-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101971195 554858926 /nfs/dbraw/zinc/85/89/26/554858926.db2.gz ZDBUKUZWTGWBBW-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101971150 554859004 /nfs/dbraw/zinc/85/90/04/554859004.db2.gz AVUJQYGRMVABTB-SXOMAYOGSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101971475 554859293 /nfs/dbraw/zinc/85/92/93/554859293.db2.gz SJHNQVJVEUYNMI-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971615 554859507 /nfs/dbraw/zinc/85/95/07/554859507.db2.gz NXGYMETXPDHCEA-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101971653 554859542 /nfs/dbraw/zinc/85/95/42/554859542.db2.gz IVUCVDPPGUASIB-IZZNHLLZSA-N 0 2 528.634 5.190 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971716 554859838 /nfs/dbraw/zinc/85/98/38/554859838.db2.gz GRHTXGKVZHIUPM-CLJLJLNGSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000101972256 554860096 /nfs/dbraw/zinc/86/00/96/554860096.db2.gz ZMLAWWTYZRTLGN-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972297 554860132 /nfs/dbraw/zinc/86/01/32/554860132.db2.gz UGQZBGRTUUDXMX-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972426 554860478 /nfs/dbraw/zinc/86/04/78/554860478.db2.gz CNCLWJWPIKNDLC-ZEQRLZLVSA-N 0 2 538.551 5.290 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000101972748 554861075 /nfs/dbraw/zinc/86/10/75/554861075.db2.gz APORHDIACZNIJY-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972877 554861343 /nfs/dbraw/zinc/86/13/43/554861343.db2.gz JECXYYWWAGTLLY-RDGATRHJSA-N 0 2 530.581 5.041 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972901 554861351 /nfs/dbraw/zinc/86/13/51/554861351.db2.gz IPVZHIXAACNXML-RPWUZVMVSA-N 0 2 522.552 5.590 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(OC)c3)=NC2=O)c1 ZINC000101973176 554861611 /nfs/dbraw/zinc/86/16/11/554861611.db2.gz AYFQFXIAUFCWPR-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000101972947 554861645 /nfs/dbraw/zinc/86/16/45/554861645.db2.gz KLFIORCHWRKOSF-DNQXCXABSA-N 0 2 522.552 5.590 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(OC)c3)=NC2=O)cc1 ZINC000101973161 554861680 /nfs/dbraw/zinc/86/16/80/554861680.db2.gz RPQQMJOTYWJDCC-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3OC)S2)c1 ZINC000101973208 554861910 /nfs/dbraw/zinc/86/19/10/554861910.db2.gz BQVAQLXYBQXKFE-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1cccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)c1 ZINC000101973312 554862013 /nfs/dbraw/zinc/86/20/13/554862013.db2.gz XEELEVNGLPCRFK-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973345 554862292 /nfs/dbraw/zinc/86/22/92/554862292.db2.gz ZPWNBXUPACDXMT-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN O=C(COCc1ccccc1)N1CCN(C[C@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102144400 554889007 /nfs/dbraw/zinc/88/90/07/554889007.db2.gz VPUMCPFWHDXHMU-MHZLTWQESA-N 0 2 547.017 5.978 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000102424765 554925569 /nfs/dbraw/zinc/92/55/69/554925569.db2.gz ZGDFIDOUROUGJN-OAQYLSRUSA-N 0 2 600.697 6.275 50 0 KKAALN COc1cc(-c2nc(=O)c(CCC(=O)N3CCC(Cc4ccccc4)CC3)n[nH]2)ccc1OCc1cccc(Cl)c1 ZINC000102432587 554927280 /nfs/dbraw/zinc/92/72/80/554927280.db2.gz INDSOHRGEGYTMA-UHFFFAOYSA-N 0 2 573.093 5.487 50 0 KKAALN CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)[C@H](CC)CCCC)c1 ZINC000102641046 554990713 /nfs/dbraw/zinc/99/07/13/554990713.db2.gz SGJSIHJJFVCLIJ-SLGOVJDISA-N 0 2 516.726 8.874 50 0 KKAALN CCCCOc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)[C@H](CC)CCCC)c1 ZINC000102641046 554990715 /nfs/dbraw/zinc/99/07/15/554990715.db2.gz SGJSIHJJFVCLIJ-SLGOVJDISA-N 0 2 516.726 8.874 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810378 555074489 /nfs/dbraw/zinc/07/44/89/555074489.db2.gz SNQNIDUPIQIZKR-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000102810360 555074553 /nfs/dbraw/zinc/07/45/53/555074553.db2.gz BNVWSFZPBRAMKV-BJKOFHAPSA-N 0 2 555.462 6.619 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3Cl)=NC2=O)c1 ZINC000102810582 555074654 /nfs/dbraw/zinc/07/46/54/555074654.db2.gz DMIKSPDQMOBWHC-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000102810943 555074771 /nfs/dbraw/zinc/07/47/71/555074771.db2.gz FFPFTWNYRGBWPC-IZZNHLLZSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810651 555074779 /nfs/dbraw/zinc/07/47/79/555074779.db2.gz LVZRSAVRIUJDJA-JWQCQUIFSA-N 0 2 551.043 5.974 50 0 KKAALN O=C1N[C@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1c1ccc(Cl)cc1 ZINC000102856361 555087696 /nfs/dbraw/zinc/08/76/96/555087696.db2.gz SQXZEYHRETUFRM-WAOWUJCRSA-N 0 2 515.340 6.076 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2nc3c(ccc4ccccc34)s2)c(Cl)cc1Cl ZINC000102928577 555154231 /nfs/dbraw/zinc/15/42/31/555154231.db2.gz QKRAIVBKZNNPAA-UHFFFAOYSA-N 0 2 558.468 6.818 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)cc1S(=O)(=O)N1CCCCCC1 ZINC000102972472 555182264 /nfs/dbraw/zinc/18/22/64/555182264.db2.gz NBKANXUPAOIXQR-UHFFFAOYSA-N 0 2 556.331 5.430 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000102972503 555182451 /nfs/dbraw/zinc/18/24/51/555182451.db2.gz GAPYKFGYJQGODG-UHFFFAOYSA-N 0 2 559.891 5.411 50 0 KKAALN Cc1ccc(NC(=O)c2cc(C(=O)c3cc(Br)ccc3O)cn(-c3ccc(C)cc3C)c2=O)c(C)c1 ZINC000102988295 555191564 /nfs/dbraw/zinc/19/15/64/555191564.db2.gz SBUNEAUTYHQWHJ-UHFFFAOYSA-N 0 2 545.433 6.023 50 0 KKAALN COc1cc([C@@H]2Oc3ccc(Br)cc3[C@H]3CC(c4ccccc4)=NN32)ccc1OC(=O)C[C@H]1SC(=O)NC1=O ZINC000103174113 555326763 /nfs/dbraw/zinc/32/67/63/555326763.db2.gz JOACHICAIRKNJZ-SGGJORCASA-N 0 2 608.470 5.347 50 0 KKAALN COc1ccccc1C(=O)N/C(=C\c1ccc(Br)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000103952072 571370483 /nfs/dbraw/zinc/37/04/83/571370483.db2.gz FYILFCXQVLWWEC-JWGURIENSA-N 0 2 613.515 5.125 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1ccccc1Cl ZINC000136658238 571449602 /nfs/dbraw/zinc/44/96/02/571449602.db2.gz XDJJEAJANMGLOF-UHFFFAOYSA-N 0 2 585.114 7.139 50 0 KKAALN Cc1ccc(C(NCCc2c[nH]c3ccc(OCc4ccccc4)cc23)=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000150349410 571461477 /nfs/dbraw/zinc/46/14/77/571461477.db2.gz QSDRGUJQZIVWPB-QNEJGDQOSA-N 0 2 649.545 6.644 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392234 571474365 /nfs/dbraw/zinc/47/43/65/571474365.db2.gz UXGISVCLVIAHNS-IGYGKHONSA-N 0 2 732.888 6.864 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392234 571474366 /nfs/dbraw/zinc/47/43/66/571474366.db2.gz UXGISVCLVIAHNS-IGYGKHONSA-N 0 2 732.888 6.864 50 0 KKAALN Cc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1S(=O)(=O)Nc1ccc(SC(F)F)cc1 ZINC000150421751 571487884 /nfs/dbraw/zinc/48/78/84/571487884.db2.gz JDNVOFSCNVWLLK-UHFFFAOYSA-N 0 2 644.168 6.879 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150447462 571501327 /nfs/dbraw/zinc/50/13/27/571501327.db2.gz WLEBREWOBQQEJZ-VTIYRKAUSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3Cl)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3Cl)c2O)cc1C[NH+]1CCCC1 ZINC000150449670 571502246 /nfs/dbraw/zinc/50/22/46/571502246.db2.gz IVJUMZRJPWRPFJ-RUZDIDTESA-N 0 2 710.665 5.858 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[NH+]1CCCC1 ZINC000150450145 571502311 /nfs/dbraw/zinc/50/23/11/571502311.db2.gz LLXQTLGUKJHWRN-VWLOTQADSA-N 0 2 710.665 6.645 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(Cl)c3)c2)ccc1N1CCCC1 ZINC000150451254 571502976 /nfs/dbraw/zinc/50/29/76/571502976.db2.gz FAGHPSFPDQHIDC-UHFFFAOYSA-N 0 2 641.171 5.803 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3C)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3C)c2O)cc1C[NH+]1CCCC1 ZINC000150451726 571503043 /nfs/dbraw/zinc/50/30/43/571503043.db2.gz ITDHSGORESQCPY-MHZLTWQESA-N 0 2 669.829 5.168 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccc(Cl)cc4)n3-c3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000150459167 571505726 /nfs/dbraw/zinc/50/57/26/571505726.db2.gz VUSITMUIIOVZMA-UHFFFAOYSA-N 0 2 640.578 6.180 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)OCC(=O)Nc3ccc(OCc4ccccc4)cc3)c(Cl)cc2Cl)cc1Cl ZINC000150481295 571512621 /nfs/dbraw/zinc/51/26/21/571512621.db2.gz MGBUJEZDPZRLIY-UHFFFAOYSA-N 0 2 679.962 6.839 50 0 KKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551429 571520751 /nfs/dbraw/zinc/52/07/51/571520751.db2.gz GFTUELNUKWGPHW-VSGBNLITSA-N 0 2 706.080 9.055 50 0 KKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000150551420 571520826 /nfs/dbraw/zinc/52/08/26/571520826.db2.gz GFTUELNUKWGPHW-NSOVKSMOSA-N 0 2 706.080 9.055 50 0 KKAALN O=c1c(Nc2ccc(-n3c(-c4cccs4)ccc3-c3cccs3)cc2)c(O)/c1=N/c1ccc(-n2c(-c3cccs3)ccc2-c2cccs2)cc1 ZINC000150648455 571525163 /nfs/dbraw/zinc/52/51/63/571525163.db2.gz SLQGKEOSFPRHEK-CWAJCWQHSA-N 0 2 722.942 11.099 50 0 KKAALN O=C(c1cc(-c2ccccc2)[nH]n1)N1CCC[C@@H](COc2ccc(C[NH+]3CCN(c4ccccc4)CC3)cc2)C1 ZINC000299755487 572134274 /nfs/dbraw/zinc/13/42/74/572134274.db2.gz DMUARAYHMTUKQH-HHHXNRCGSA-N 0 2 535.692 5.330 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000229819431 572160349 /nfs/dbraw/zinc/16/03/49/572160349.db2.gz JZXJUNKRPXRMJV-CQTOTRCISA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000229819431 572160371 /nfs/dbraw/zinc/16/03/71/572160371.db2.gz JZXJUNKRPXRMJV-CQTOTRCISA-N 0 2 760.942 7.481 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000230189475 572184905 /nfs/dbraw/zinc/18/49/05/572184905.db2.gz CKXIUWLCPFUSTG-KCKIENPLSA-N 0 2 536.678 6.364 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2ccccn2)[C@]12C(=O)Nc1ccccc12 ZINC000245310112 572228032 /nfs/dbraw/zinc/22/80/32/572228032.db2.gz HWNDGFQPGNFMEN-BQUCCUTGSA-N 0 2 531.637 5.698 50 0 KKAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O)c1ccc(Cl)cc1 ZINC000252605114 572267793 /nfs/dbraw/zinc/26/77/93/572267793.db2.gz GFTUELNUKWGPHW-WLNZHLEZSA-N 0 2 706.080 9.055 50 0 KKAALN COc1ccc(CCNC(=O)C[C@H]2c3cccnc3Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1 ZINC000253411982 572287638 /nfs/dbraw/zinc/28/76/38/572287638.db2.gz PMOCWJBQLGYRFO-QHCPKHFHSA-N 0 2 534.568 5.556 50 0 KKAALN CCOC(=O)c1c(C)n(-c2ccc(Cl)cc2)c2cc(Br)c(OCc3n[nH]c(=S)o3)cc21 ZINC000253598748 572300695 /nfs/dbraw/zinc/30/06/95/572300695.db2.gz GTDALLIXMRRMJZ-UHFFFAOYSA-N 0 2 522.808 6.156 50 0 KKAALN COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(=O)c4c(O)cc(-c5ccccc5)oc3-4)c(=O)[nH]c2c1 ZINC000253623917 572301797 /nfs/dbraw/zinc/30/17/97/572301797.db2.gz SUOBLYRLFMAAMK-JOCHJYFZSA-N 0 2 566.610 5.668 50 0 KKAALN COc1ccc2cc([C@@H](CC(=O)N3CCCCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc43)c(=O)[nH]c2c1 ZINC000253623917 572301798 /nfs/dbraw/zinc/30/17/98/572301798.db2.gz SUOBLYRLFMAAMK-JOCHJYFZSA-N 0 2 566.610 5.668 50 0 KKAALN O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253623851 572301825 /nfs/dbraw/zinc/30/18/25/572301825.db2.gz QJMOVHYLVPNMPA-OAQYLSRUSA-N 0 2 536.584 5.660 50 0 KKAALN O=C(C[C@H](c1cc2ccccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253623851 572301826 /nfs/dbraw/zinc/30/18/26/572301826.db2.gz QJMOVHYLVPNMPA-OAQYLSRUSA-N 0 2 536.584 5.660 50 0 KKAALN O=C(/C=C\c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N(C(=O)/C=C/c2ccc(Cl)cc2Cl)c2cccc(Cl)c2)ccc1Cl ZINC000150646999 1071176422 /nfs/dbraw/zinc/17/64/22/1071176422.db2.gz NKVKBDIDBRZLEO-VOFKWTQNSA-N 0 2 715.269 9.694 50 0 KKAALN O=[N+]([O-])c1ccc(N=NCc2ccc(OC(F)F)cc2OC(F)F)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000254342155 1072848162 /nfs/dbraw/zinc/84/81/62/1072848162.db2.gz PKBSTTIUVHUPAN-UHFFFAOYSA-N 0 2 562.885 5.698 50 0 KKAALN COC(=O)c1c2c(sc1NC(=O)C[C@H]1SC(=Nc3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000254490677 1072858283 /nfs/dbraw/zinc/85/82/83/1072858283.db2.gz BJYWUQQZKAREHD-OAQYLSRUSA-N 0 2 519.648 5.578 50 0 KKAALN Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(C)cc2C)c(C)n1-c1ccc(Cl)cc1 ZINC000254595376 1072866407 /nfs/dbraw/zinc/86/64/07/1072866407.db2.gz LAYKMUZUKZVTEA-UHFFFAOYSA-N 0 2 552.056 6.519 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)/C(=C\c3ccc(Br)cc3)NC(=O)c3ccccc3Cl)cc2)nc(OC)n1 ZINC000150417442 1072902803 /nfs/dbraw/zinc/90/28/03/1072902803.db2.gz CDFCQHBIDIOPIR-HZHRSRAPSA-N 0 2 672.945 5.120 50 0 KKAALN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cnc5ccccc5n4)cc3)c3ccccc3n2)cc1 ZINC000000671447 551519231 /nfs/dbraw/zinc/51/92/31/551519231.db2.gz VUOXUBJOXHWLLN-UHFFFAOYSA-N 0 2 545.624 6.207 50 0 KKAALN Cc1ccc(C)c(NS(=O)(=O)c2cc(S(=O)(=O)Nc3cc(C)ccc3C)c3cccc4c3c2NC4=O)c1 ZINC000001212709 551625664 /nfs/dbraw/zinc/62/56/64/551625664.db2.gz JSGHBMRFBFKODC-UHFFFAOYSA-N 0 2 535.647 5.241 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2C[C@H]2CCCO2)cc1 ZINC000001269719 551634380 /nfs/dbraw/zinc/63/43/80/551634380.db2.gz KDTJHRAYXUMMRT-OAQYLSRUSA-N 0 2 576.700 5.014 50 0 KKAALN COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000001480278 551681571 /nfs/dbraw/zinc/68/15/71/551681571.db2.gz FFPOFFWKSHSDKU-ZRCGQRJVSA-N 0 2 540.947 5.093 50 0 KKAALN Oc1c(Br)cc(Br)cc1-c1cc(Br)cc(Br)c1O ZINC000001553976 551684046 /nfs/dbraw/zinc/68/40/46/551684046.db2.gz TXODBIOSWNNKJM-UHFFFAOYSA-N 0 2 501.794 5.815 50 0 KKAALN O=C(Nc1ccc(Br)cc1Br)c1cc(Br)cc(Br)c1O ZINC000001606571 551685852 /nfs/dbraw/zinc/68/58/52/551685852.db2.gz YLNWVMNMQPPHAY-UHFFFAOYSA-N 0 2 528.820 5.695 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000001796331 551702907 /nfs/dbraw/zinc/70/29/07/551702907.db2.gz HMXIJXVIMCWBIQ-UHFFFAOYSA-N 0 2 586.670 5.714 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Cl)c2ccccc12)c1cc(Br)cc(Br)c1O ZINC000001868840 551718780 /nfs/dbraw/zinc/71/87/80/551718780.db2.gz OFXYHJUDPFYBGF-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN Cc1ccc(C(=O)c2cc(Cl)cc(NC(=O)c3cc(Br)cc(Br)c3O)c2Cl)cc1 ZINC000001882301 551724377 /nfs/dbraw/zinc/72/43/77/551724377.db2.gz JTPNQINDKZSBSB-UHFFFAOYSA-N 0 2 558.053 7.016 50 0 KKAALN O=C(c1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1)N1CCn2c3ccc(C4CCCCC4)cc3c3c2C1CCC3 ZINC000001900228 551730466 /nfs/dbraw/zinc/73/04/66/551730466.db2.gz ITMYTVIUCGWSHS-WJOKGBTCSA-N 0 2 573.158 7.709 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12)c1cc(Cl)cc(Cl)c1O ZINC000001919956 551734331 /nfs/dbraw/zinc/73/43/31/551734331.db2.gz NCAGQEFAHDQVSZ-UHFFFAOYSA-N 0 2 537.624 8.313 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc2ccccc2c1Br)c1cc(Cl)cc(Br)c1O ZINC000001919968 551734375 /nfs/dbraw/zinc/73/43/75/551734375.db2.gz MKNBEWRPKWFQOH-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN O=C(Nc1ccc(Cl)c(C(=O)c2ccccc2)c1)c1cc(Br)cc(Br)c1O ZINC000001920190 551734543 /nfs/dbraw/zinc/73/45/43/551734543.db2.gz FVIAMHRWMGVQOY-UHFFFAOYSA-N 0 2 509.581 6.054 50 0 KKAALN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(Cl)c(N3C(=O)c4ccccc4C3=O)c2)c(C(C)(C)CC)c1 ZINC000002067708 551745645 /nfs/dbraw/zinc/74/56/45/551745645.db2.gz QVMWOLFMQVKKPJ-UHFFFAOYSA-N 0 2 575.149 8.314 50 0 KKAALN CC(C)(C)C(=O)NC(Sc1nccc(S[C@H](NC(=O)C(C)(C)C)C(Cl)(Cl)Cl)n1)=C(Cl)Cl ZINC000002067544 551745691 /nfs/dbraw/zinc/74/56/91/551745691.db2.gz YUWPQWXDRUBBAZ-AWEZNQCLSA-N 0 2 568.807 6.286 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(C2CCCCC2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002302844 551808457 /nfs/dbraw/zinc/80/84/57/551808457.db2.gz USWYWVCPEGFEIW-UHFFFAOYSA-N 0 2 513.019 5.721 50 0 KKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002366736 552104064 /nfs/dbraw/zinc/10/40/64/552104064.db2.gz SRYFZTOWTGNELG-UHFFFAOYSA-N 0 2 517.032 5.683 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccc(OC)cc2)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002394894 552109980 /nfs/dbraw/zinc/10/99/80/552109980.db2.gz OHGOXLFNNYEIQC-UHFFFAOYSA-N 0 2 544.633 5.122 50 0 KKAALN CCOC(=O)c1c2nc3ccccc3nc2n(CCc2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000002399346 552111029 /nfs/dbraw/zinc/11/10/29/552111029.db2.gz GYVCHPJTBUAXGU-UHFFFAOYSA-N 0 2 535.025 5.458 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)c3ccccc3n2)cc1 ZINC000002653128 552147490 /nfs/dbraw/zinc/14/74/90/552147490.db2.gz OWLXTZORULCGQH-UHFFFAOYSA-N 0 2 516.604 5.420 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4Cl)nc4ccccc43)cc2)no1 ZINC000002761808 552182561 /nfs/dbraw/zinc/18/25/61/552182561.db2.gz FIMDYSSPTGZJDC-UHFFFAOYSA-N 0 2 553.427 6.558 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c1nc(-c1ccco1)cc2C(F)(F)F)CCCCCC3 ZINC000002781198 552188503 /nfs/dbraw/zinc/18/85/03/552188503.db2.gz PCOVIKBVRWTPSH-UHFFFAOYSA-N 0 2 542.543 5.131 50 0 KKAALN CCCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002912680 552215153 /nfs/dbraw/zinc/21/51/53/552215153.db2.gz NHSGPTYKNJKXQS-QGZVFWFLSA-N 0 2 524.238 5.774 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OCC ZINC000003010314 552256394 /nfs/dbraw/zinc/25/63/94/552256394.db2.gz QFHNSWHKRBFTHN-UHFFFAOYSA-N 0 2 503.624 5.143 50 0 KKAALN CCOc1ccc(NC(=S)Oc2ccc(C(=O)Nc3ccc(I)cc3)cc2)cc1 ZINC000003112306 552289554 /nfs/dbraw/zinc/28/95/54/552289554.db2.gz QIEHADXSJXMXKW-UHFFFAOYSA-N 0 2 518.376 5.718 50 0 KKAALN CCOc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)cc1 ZINC000003226032 552312857 /nfs/dbraw/zinc/31/28/57/552312857.db2.gz RSUUJXJFYOCUDU-UHFFFAOYSA-N 0 2 559.855 6.116 50 0 KKAALN CC(=O)Nc1c(Cl)cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1Cl ZINC000003267567 552330317 /nfs/dbraw/zinc/33/03/17/552330317.db2.gz COBZRWIHABTWIX-UHFFFAOYSA-N 0 2 581.279 6.202 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000003283243 552336677 /nfs/dbraw/zinc/33/66/77/552336677.db2.gz CJBSVJFYARMDPS-UHFFFAOYSA-N 0 2 503.367 5.252 50 0 KKAALN O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000003356322 552369286 /nfs/dbraw/zinc/36/92/86/552369286.db2.gz CMXVJWFFTNKCGU-UHFFFAOYSA-N 0 2 556.891 5.054 50 0 KKAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(N4CCCCC4)c(Cl)c3)nc2c1 ZINC000003616668 552392667 /nfs/dbraw/zinc/39/26/67/552392667.db2.gz OFSXVPGSJBBDOH-UHFFFAOYSA-N 0 2 542.492 6.780 50 0 KKAALN Cc1ccc(NS(=O)(=O)c2cc(S(=O)(=O)Nc3ccc(C)cc3)c3cccc4c3c2SC4=O)cc1 ZINC000003766417 552414597 /nfs/dbraw/zinc/41/45/97/552414597.db2.gz QNAPXSJMNHETJP-UHFFFAOYSA-N 0 2 524.645 5.304 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Cl)c1cc(I)cc(I)c1O ZINC000004014105 552425951 /nfs/dbraw/zinc/42/59/51/552425951.db2.gz AVNFOLHQTJYCCU-UHFFFAOYSA-N 0 2 533.918 5.161 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3ccccc3Cl)N=C2c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000004198142 552448186 /nfs/dbraw/zinc/44/81/86/552448186.db2.gz MGRATWYFXRRFDI-STZFKDTASA-N 0 2 538.913 6.010 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000004198142 552448190 /nfs/dbraw/zinc/44/81/90/552448190.db2.gz MGRATWYFXRRFDI-STZFKDTASA-N 0 2 538.913 6.010 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccccc3)c3nc4ccccc4nc3n2[C@@H](C)c2ccccc2)cc1 ZINC000006023596 552520245 /nfs/dbraw/zinc/52/02/45/552520245.db2.gz JJGVTRXCXLXVCC-QFIPXVFZSA-N 0 2 582.707 6.136 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(C)cc1)C[C@H](C)CC2 ZINC000006115889 552534868 /nfs/dbraw/zinc/53/48/68/552534868.db2.gz FBTIJAAXOZSZLP-QGZVFWFLSA-N 0 2 536.679 5.846 50 0 KKAALN O=C1Nc2c3c1cccc3c(S(=O)(=O)Nc1ccc3ccccc3c1)cc2S(=O)(=O)Nc1ccc2ccccc2c1 ZINC000006142965 552544545 /nfs/dbraw/zinc/54/45/45/552544545.db2.gz WFDOXACBBYCZGU-UHFFFAOYSA-N 0 2 579.659 6.314 50 0 KKAALN CCOC(=O)c1c(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)sc2c1CC[C@@H](C)C2 ZINC000006144340 552546169 /nfs/dbraw/zinc/54/61/69/552546169.db2.gz VZOBAZIYOBMZGM-CVEARBPZSA-N 0 2 576.718 5.096 50 0 KKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1nc(=O)c2c(-c3cccs3)csc2[nH]1 ZINC000006144666 552546979 /nfs/dbraw/zinc/54/69/79/552546979.db2.gz RRGSQMIETVNWTM-ZDUSSCGKSA-N 0 2 543.673 5.493 50 0 KKAALN O=C1c2[nH]nc(-c3ccc(Br)cc3)c2[C@@H](c2ccc(Br)cc2)N1c1ccccc1 ZINC000006446667 552589610 /nfs/dbraw/zinc/58/96/10/552589610.db2.gz UGKFDFZUUCEPMG-JOCHJYFZSA-N 0 2 509.201 6.352 50 0 KKAALN Cc1ccc(-n2c(O)c([C@@H]3c4ccccc4O[C@H]4[C@H]3C(=O)N(c3ccc(C)cc3)C(=S)N4c3ccc(C)cc3)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000008437590 553031991 /nfs/dbraw/zinc/03/19/91/553031991.db2.gz GTLYIJILWSWQNP-NTQWIQNOSA-N 0 2 736.919 8.158 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(-c4ccc5nc(NS(=O)(=O)c6ccc(C)cc6)sc5c4)cc3s2)cc1 ZINC000008442273 553043199 /nfs/dbraw/zinc/04/31/99/553043199.db2.gz LXXGUEYFJHQNKY-UHFFFAOYSA-N 0 2 606.776 6.791 50 0 KKAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccc(C)cc4)nc4ccc(Br)cc43)cc2)ncn1 ZINC000008442286 553043225 /nfs/dbraw/zinc/04/32/25/553043225.db2.gz PYMYIYDIZQXVGP-UHFFFAOYSA-N 0 2 604.486 5.824 50 0 KKAALN CCCCOC(=O)c1ccc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000008816208 553151819 /nfs/dbraw/zinc/15/18/19/553151819.db2.gz BCCHDJPOFRDWIW-UHFFFAOYSA-N 0 2 525.030 6.093 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)c1 ZINC000009432165 553261430 /nfs/dbraw/zinc/26/14/30/553261430.db2.gz BBTSFMAGBNGGOZ-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000009432160 553261437 /nfs/dbraw/zinc/26/14/37/553261437.db2.gz TURBAZZNERXBTP-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432178 553261594 /nfs/dbraw/zinc/26/15/94/553261594.db2.gz PBQZUEMBZMLVIP-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432203 553261597 /nfs/dbraw/zinc/26/15/97/553261597.db2.gz RJGJOHBJMDGYOD-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000009432195 553261608 /nfs/dbraw/zinc/26/16/08/553261608.db2.gz YZGWSZOWHJVTGX-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000009432185 553261638 /nfs/dbraw/zinc/26/16/38/553261638.db2.gz BPCMKJATVPZIDI-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000009432183 553261657 /nfs/dbraw/zinc/26/16/57/553261657.db2.gz NDDVSRLUCJHLGS-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432244 553261939 /nfs/dbraw/zinc/26/19/39/553261939.db2.gz AYVSUAMNGBHYJI-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432241 553261957 /nfs/dbraw/zinc/26/19/57/553261957.db2.gz AYVSUAMNGBHYJI-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN COc1cccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)c1 ZINC000009432234 553261969 /nfs/dbraw/zinc/26/19/69/553261969.db2.gz ACJGLYFWHOCXCI-DQEYMECFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000009432222 553261987 /nfs/dbraw/zinc/26/19/87/553261987.db2.gz CKUJVHJRCRENBT-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432276 553262206 /nfs/dbraw/zinc/26/22/06/553262206.db2.gz RCBWELSPPJSFCM-KAYWLYCHSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000009432316 553262712 /nfs/dbraw/zinc/26/27/12/553262712.db2.gz ALPAYZTXJCMBRV-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000009597251 553283557 /nfs/dbraw/zinc/28/35/57/553283557.db2.gz VGLAOZZZHNBDEF-VWNXMTODSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2c(OC)cccc2OC)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679061 553295995 /nfs/dbraw/zinc/29/59/95/553295995.db2.gz JFCXMNXAFPWZDX-RUZDIDTESA-N 0 2 520.383 5.615 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(OC)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679080 553296047 /nfs/dbraw/zinc/29/60/47/553296047.db2.gz RUUVYLPIECKMRW-RUZDIDTESA-N 0 2 504.384 5.996 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(C)cc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000009679271 553296102 /nfs/dbraw/zinc/29/61/02/553296102.db2.gz IFIGFXCQGIDRPJ-RUZDIDTESA-N 0 2 516.395 6.074 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2ccc(Br)cc2)cc1 ZINC000009679231 553296114 /nfs/dbraw/zinc/29/61/14/553296114.db2.gz AHTUUZZUFCMWOK-DEOSSOPVSA-N 0 2 502.368 5.766 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000009679348 553296266 /nfs/dbraw/zinc/29/62/66/553296266.db2.gz SHDQTOBEEIWHEU-MHZLTWQESA-N 0 2 513.550 5.029 50 0 KKAALN CCCC[C@@H](CC)COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc(OC[C@H](CC)CCCC)cc3O)n2)c(O)c1 ZINC000011677901 553340203 /nfs/dbraw/zinc/34/02/03/553340203.db2.gz XVAMCHGMPYWHNL-KAYWLYCHSA-N 0 2 627.826 9.483 50 0 world KKAALN CCOc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252705 553355546 /nfs/dbraw/zinc/35/55/46/553355546.db2.gz MVXXYLOIUZDSCS-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CCOc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000012252705 553355547 /nfs/dbraw/zinc/35/55/47/553355547.db2.gz MVXXYLOIUZDSCS-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C(C)(C)C)cc1 ZINC000012369539 553360168 /nfs/dbraw/zinc/36/01/68/553360168.db2.gz XCMNASPELCYTGE-UHFFFAOYSA-N 0 2 516.663 6.728 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000012564355 553396217 /nfs/dbraw/zinc/39/62/17/553396217.db2.gz JFDUQSLHRRQUBZ-UHFFFAOYSA-N 0 2 505.832 5.557 50 0 KKAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)cc1 ZINC000015911136 553541133 /nfs/dbraw/zinc/54/11/33/553541133.db2.gz MDKYFZVWAHSGMB-UHFFFAOYSA-N 0 2 518.639 5.957 50 0 KKAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000016534143 553567516 /nfs/dbraw/zinc/56/75/16/553567516.db2.gz VELFYFCNKIJTQO-IWIPYMOSSA-N 0 2 514.969 5.308 50 0 KKAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)c1 ZINC000016534143 553567518 /nfs/dbraw/zinc/56/75/18/553567518.db2.gz VELFYFCNKIJTQO-IWIPYMOSSA-N 0 2 514.969 5.308 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12)c1cc(Cl)cc(I)c1O ZINC000072119083 553640532 /nfs/dbraw/zinc/64/05/32/553640532.db2.gz OVHNRTXDZSQCJF-UHFFFAOYSA-N 0 2 629.075 8.264 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490526 553660447 /nfs/dbraw/zinc/66/04/47/553660447.db2.gz NWSRZZYVUFWCMS-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000020490558 553660665 /nfs/dbraw/zinc/66/06/65/553660665.db2.gz JMFBYYCWIZEXNI-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490534 553660729 /nfs/dbraw/zinc/66/07/29/553660729.db2.gz NXLSZPDVDTUEMK-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490566 553660735 /nfs/dbraw/zinc/66/07/35/553660735.db2.gz XMPLHIXGFUECHQ-RPWUZVMVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000020490634 553661111 /nfs/dbraw/zinc/66/11/11/553661111.db2.gz ORMXBYKDBYQCEH-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490602 553661228 /nfs/dbraw/zinc/66/12/28/553661228.db2.gz JWFIYBHWKDMLJS-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490686 553661482 /nfs/dbraw/zinc/66/14/82/553661482.db2.gz JPCYLEYOLHUXDK-DNQXCXABSA-N 0 2 520.561 5.151 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccccc1 ZINC000020490656 553661560 /nfs/dbraw/zinc/66/15/60/553661560.db2.gz YUAPJFXHQIUYKS-XZOQPEGZSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490700 553661655 /nfs/dbraw/zinc/66/16/55/553661655.db2.gz BTEUHYGAXQQNFL-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020490694 553661725 /nfs/dbraw/zinc/66/17/25/553661725.db2.gz QFHNDUXDOSABRO-JWQCQUIFSA-N 0 2 518.589 5.760 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1F ZINC000020490745 553662098 /nfs/dbraw/zinc/66/20/98/553662098.db2.gz YQRQUBLMJMPKLT-PKTZIBPZSA-N 0 2 508.525 5.282 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000020490844 553662483 /nfs/dbraw/zinc/66/24/83/553662483.db2.gz DYHSCVCSYNGMJZ-RSXGOPAZSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490799 553662525 /nfs/dbraw/zinc/66/25/25/553662525.db2.gz SZJYVLDUBHCXLT-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490855 553662776 /nfs/dbraw/zinc/66/27/76/553662776.db2.gz WGDFYHIRPMGLPK-JWQCQUIFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490861 553662829 /nfs/dbraw/zinc/66/28/29/553662829.db2.gz APFGQZCEVKLPJB-RRPNLBNLSA-N 0 2 510.663 6.098 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490936 553663323 /nfs/dbraw/zinc/66/33/23/553663323.db2.gz DHDYUENTGHLPTM-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020490992 553663608 /nfs/dbraw/zinc/66/36/08/553663608.db2.gz RRHXIYFNPQWTTG-RPWUZVMVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3cccc(F)c3)C2)cc1 ZINC000020490990 553663737 /nfs/dbraw/zinc/66/37/37/553663737.db2.gz RRHXIYFNPQWTTG-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000020491018 553663767 /nfs/dbraw/zinc/66/37/67/553663767.db2.gz MDKGUXZPXLFGRR-SVBPBHIXSA-N 0 2 526.662 5.798 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020491086 553664122 /nfs/dbraw/zinc/66/41/22/553664122.db2.gz NRTDNCXOJQFSDS-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491282 553665063 /nfs/dbraw/zinc/66/50/63/553665063.db2.gz WDTBQIKFJOOCLC-BJKOFHAPSA-N 0 2 519.026 5.527 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3C)S2)cc1 ZINC000020850097 553699705 /nfs/dbraw/zinc/69/97/05/553699705.db2.gz FTHDGKJFTNYXTI-RRPNLBNLSA-N 0 2 510.663 6.044 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(Cl)cc1 ZINC000020903608 553701540 /nfs/dbraw/zinc/70/15/40/553701540.db2.gz ZPYLKQAXITUTBB-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000020903680 553701914 /nfs/dbraw/zinc/70/19/14/553701914.db2.gz GAQGYJYKSKOBCN-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020903631 553701969 /nfs/dbraw/zinc/70/19/69/553701969.db2.gz YPYGLDUMZZFPMD-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020903724 553702197 /nfs/dbraw/zinc/70/21/97/553702197.db2.gz BNURSXRXULOLHR-RPBOFIJWSA-N 0 2 517.054 6.080 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020903720 553702206 /nfs/dbraw/zinc/70/22/06/553702206.db2.gz BNURSXRXULOLHR-JWQCQUIFSA-N 0 2 517.054 6.080 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(F)c3)S2)cc1 ZINC000020903728 553702264 /nfs/dbraw/zinc/70/22/64/553702264.db2.gz IWNYRWXEYKZBHA-JWQCQUIFSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020903706 553702277 /nfs/dbraw/zinc/70/22/77/553702277.db2.gz ADBJFJPESHZPRY-DQEYMECFSA-N 0 2 500.599 5.566 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903815 553702547 /nfs/dbraw/zinc/70/25/47/553702547.db2.gz OAGSRGVJQKZFMG-JWQCQUIFSA-N 0 2 518.589 5.760 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020903795 553702642 /nfs/dbraw/zinc/70/26/42/553702642.db2.gz YLHASALQOBNZNC-DQEYMECFSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020903964 553702920 /nfs/dbraw/zinc/70/29/20/553702920.db2.gz MXBYVFRZOLVLRC-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903960 553702987 /nfs/dbraw/zinc/70/29/87/553702987.db2.gz MNKXAFWYIFSSDZ-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904040 553703226 /nfs/dbraw/zinc/70/32/26/553703226.db2.gz HQDPVZJFJHJVEA-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN CCc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904046 553703531 /nfs/dbraw/zinc/70/35/31/553703531.db2.gz XLLBTVBWQGMWMW-DQEYMECFSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904078 553703666 /nfs/dbraw/zinc/70/36/66/553703666.db2.gz NTDHYMJLBZESFT-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(C(=O)[O-])cc1)N1c3ccccc3N(Cc3ccccc3)C1=[NH+]2 ZINC000021548910 553712538 /nfs/dbraw/zinc/71/25/38/553712538.db2.gz XLLVLDQMNNIZKX-GDLZYMKVSA-N 0 2 511.585 6.496 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OC)c(OC(C)C)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114254 553725061 /nfs/dbraw/zinc/72/50/61/553725061.db2.gz XHEOIOMNIWDMFY-NRFANRHFSA-N 0 2 504.535 5.362 50 0 biogenic KKAALN CCOc1cccc([C@H]2C(S(=O)(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cccc(Cl)c2)c1 ZINC000024334763 553790812 /nfs/dbraw/zinc/79/08/12/553790812.db2.gz UIICRRJSVZKATM-NRFANRHFSA-N 0 2 504.391 5.724 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000097956483 553839454 /nfs/dbraw/zinc/83/94/54/553839454.db2.gz ZPDZOMYNLDBKJG-HMAPJEAMSA-N 0 2 522.458 5.496 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3ccc(F)cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1ccc(C(F)(F)F)cc1 ZINC000097956483 553839458 /nfs/dbraw/zinc/83/94/58/553839458.db2.gz ZPDZOMYNLDBKJG-HMAPJEAMSA-N 0 2 522.458 5.496 50 0 KKAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccccc2Cl)cc1 ZINC000097958346 553853327 /nfs/dbraw/zinc/85/33/27/553853327.db2.gz NESNFJOPSUOVMD-UHFFFAOYSA-N 0 2 620.160 5.835 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2 ZINC000033357663 553950140 /nfs/dbraw/zinc/95/01/40/553950140.db2.gz BTWQNTNQAXRYOM-QPPBQGQZSA-N 0 2 550.999 5.386 50 0 KKAALN COC(=O)C[C@H](c1ccc(OCCc2ccc(OC)cc2)cc1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097971983 553964565 /nfs/dbraw/zinc/96/45/65/553964565.db2.gz XLKSAPJVRLGWLI-MUUNZHRXSA-N 0 2 566.606 6.196 50 0 biogenic KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000097978628 553975230 /nfs/dbraw/zinc/97/52/30/553975230.db2.gz XCHXBXKBTKKHFD-UIOOFZCWSA-N 0 2 528.703 6.149 50 0 KKAALN O=C1N[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000034696075 553990860 /nfs/dbraw/zinc/99/08/60/553990860.db2.gz FOUTVWKATLFSRS-FCEWJHQRSA-N 0 2 504.408 5.131 50 0 KKAALN CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2c(Cl)cc(Br)cc2Cl)c1 ZINC000097981275 553992684 /nfs/dbraw/zinc/99/26/84/553992684.db2.gz MNZFBACDLKLIPR-UHFFFAOYSA-N 0 2 594.336 5.781 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000097982856 554005185 /nfs/dbraw/zinc/00/51/85/554005185.db2.gz HZRYRCPWHSXYSD-UHFFFAOYSA-N 0 2 644.480 6.866 50 0 KKAALN O=C(Nc1ccc(Cl)c(S(=O)(=O)Nc2cccc(Cl)c2)c1)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000097982883 554005588 /nfs/dbraw/zinc/00/55/88/554005588.db2.gz FZXOPJBNPLMRLV-UHFFFAOYSA-N 0 2 594.473 5.986 50 0 KKAALN CN(c1cc(C(C)(C)C)nc(SCc2ccc(C(=O)NCc3ccc4c(c3)OCO4)o2)n1)C1CCCCC1 ZINC000098015048 554095190 /nfs/dbraw/zinc/09/51/90/554095190.db2.gz TTXVJEQNFSNOTN-UHFFFAOYSA-N 0 2 536.698 6.087 50 0 KKAALN O=C(CSc1ncc(-c2ccccc2)n1-c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000098042718 554121735 /nfs/dbraw/zinc/12/17/35/554121735.db2.gz YRUKJLNXOOKNFN-UHFFFAOYSA-N 0 2 577.091 5.514 50 0 KKAALN COC(=O)c1cc(Nc2nc3cc(OC)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1Cl ZINC000100165360 554236425 /nfs/dbraw/zinc/23/64/25/554236425.db2.gz KWXPIONRRBYWEN-UHFFFAOYSA-N 0 2 533.393 5.276 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000100168076 554237717 /nfs/dbraw/zinc/23/77/17/554237717.db2.gz SOOFMBAXGDQJDD-UHFFFAOYSA-N 0 2 531.436 6.118 50 0 KKAALN Cc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484932 554287077 /nfs/dbraw/zinc/28/70/77/554287077.db2.gz GSMIDCYYHGAIAX-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)ccc1F ZINC000040484934 554287189 /nfs/dbraw/zinc/28/71/89/554287189.db2.gz GSMIDCYYHGAIAX-ZEQRLZLVSA-N 0 2 521.017 5.965 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000059103225 554379173 /nfs/dbraw/zinc/37/91/73/554379173.db2.gz YTHMWGGEQAVZGV-AREMUKBSSA-N 0 2 546.421 6.164 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(Br)cc2)cc1 ZINC000059103197 554379188 /nfs/dbraw/zinc/37/91/88/554379188.db2.gz HGDSLBSWBOTYSC-AREMUKBSSA-N 0 2 546.421 6.164 50 0 KKAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc3ccccc32)cc1)c1ccc(Br)s1 ZINC000059651108 554417989 /nfs/dbraw/zinc/41/79/89/554417989.db2.gz KXKOIBGCXCIRFO-UHFFFAOYSA-N 0 2 523.455 5.265 50 0 KKAALN CCCCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100698780 554451376 /nfs/dbraw/zinc/45/13/76/554451376.db2.gz BWNYHLKCMBIXPP-UHFFFAOYSA-N 0 2 536.676 7.225 50 0 KKAALN CCCCCCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100732677 554460687 /nfs/dbraw/zinc/46/06/87/554460687.db2.gz XMQSCEPIGIWVCH-UHFFFAOYSA-N 0 2 511.647 7.125 50 0 KKAALN O=C(Nc1ccc(Oc2ccc(Cl)c3cccnc23)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000066262698 554529730 /nfs/dbraw/zinc/52/97/30/554529730.db2.gz OHCFSRNCVPBIST-UHFFFAOYSA-N 0 2 583.063 7.817 50 0 KKAALN CCOC(=O)c1ccccc1N1C(=O)C2C3C=CC(C3=C(c3ccc(OC)cc3)c3ccc(OC)cc3)C2C1=O ZINC000101024322 554563033 /nfs/dbraw/zinc/56/30/33/554563033.db2.gz BTYVIFCMLUNHHK-WKWAFRKPSA-N 0 2 535.596 5.304 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101289758 554707166 /nfs/dbraw/zinc/70/71/66/554707166.db2.gz PRYQXODTZYFFOR-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccccc1[C@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000101289661 554707184 /nfs/dbraw/zinc/70/71/84/554707184.db2.gz SBKLYPZNLNQWBO-ISKFKSNPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000101289649 554707202 /nfs/dbraw/zinc/70/72/02/554707202.db2.gz SBKLYPZNLNQWBO-UPVQGACJSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000101289964 554707512 /nfs/dbraw/zinc/70/75/12/554707512.db2.gz BFLVVILVZAIFCP-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccccc2)=NC1=O)Nc1cccc(Cl)c1 ZINC000101289923 554707548 /nfs/dbraw/zinc/70/75/48/554707548.db2.gz GEKURBNZFBEVIG-XZOQPEGZSA-N 0 2 523.445 6.171 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290212 554707710 /nfs/dbraw/zinc/70/77/10/554707710.db2.gz IWVXXYRKBVWSRK-SVBPBHIXSA-N 0 2 542.661 5.580 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101290943 554708195 /nfs/dbraw/zinc/70/81/95/554708195.db2.gz MFDPVEJGEFMURZ-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)Nc3ccccc3C(F)(F)F)[nH]2)cc1 ZINC000101291158 554708675 /nfs/dbraw/zinc/70/86/75/554708675.db2.gz QHGANTADZPQYGQ-UHFFFAOYSA-N 0 2 531.581 5.968 50 0 KKAALN Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000101291158 554708677 /nfs/dbraw/zinc/70/86/77/554708677.db2.gz QHGANTADZPQYGQ-UHFFFAOYSA-N 0 2 531.581 5.968 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101294223 554710865 /nfs/dbraw/zinc/71/08/65/554710865.db2.gz WSVPDDWHYMXBEP-RPWUZVMVSA-N 0 2 555.006 5.805 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101294257 554710927 /nfs/dbraw/zinc/71/09/27/554710927.db2.gz PHDUETBORYNFOJ-UIOOFZCWSA-N 0 2 563.079 5.925 50 0 KKAALN O=C(/C=C\c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccc2oc(-c3cccc(Br)c3)nc2c1 ZINC000101471429 554781720 /nfs/dbraw/zinc/78/17/20/554781720.db2.gz FZUCASUIHSMKAF-XFFZJAGNSA-N 0 2 554.227 8.476 50 0 KKAALN CCOc1cc(/C=c2\sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc(I)c1O ZINC000101473186 554781729 /nfs/dbraw/zinc/78/17/29/554781729.db2.gz TZWHFKKEPFESLL-YMSBRDKKSA-N 0 2 612.514 5.089 50 0 KKAALN COc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=Nc2nc(NS(=O)(=O)c3ccc(C)cc3)nn21 ZINC000101521885 554794007 /nfs/dbraw/zinc/79/40/07/554794007.db2.gz QJWAIHYLDUSCRS-JOCHJYFZSA-N 0 2 552.454 5.214 50 0 KKAALN O=C(Cc1c2ccccc2[nH]c1Sc1ccccc1F)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000101580126 554799784 /nfs/dbraw/zinc/79/97/84/554799784.db2.gz PNSZBNWQSYZDQY-UHFFFAOYSA-N 0 2 544.073 5.187 50 0 KKAALN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccccc3)cc2)c(-c2ccc(N(C)C)cc2)nn1-c1ccc(C)cc1C ZINC000101582791 554800838 /nfs/dbraw/zinc/80/08/38/554800838.db2.gz NIFIDHKWRMTXSM-UHFFFAOYSA-N 0 2 544.655 7.067 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1 ZINC000101616420 554806098 /nfs/dbraw/zinc/80/60/98/554806098.db2.gz ASHJTGSOAXDENJ-UHFFFAOYSA-N 0 2 625.512 7.792 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc(Cl)c1 ZINC000101616367 554806167 /nfs/dbraw/zinc/80/61/67/554806167.db2.gz BUTCVZCYDQQPQJ-UHFFFAOYSA-N 0 2 621.093 7.147 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101969266 554854608 /nfs/dbraw/zinc/85/46/08/554854608.db2.gz KSXFNVUGUHMKDZ-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969247 554854648 /nfs/dbraw/zinc/85/46/48/554854648.db2.gz XLGYOYIMKQPLNJ-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101969278 554854846 /nfs/dbraw/zinc/85/48/46/554854846.db2.gz GIXXUUBSDCOMCP-AHWVRZQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969393 554854993 /nfs/dbraw/zinc/85/49/93/554854993.db2.gz XXYYDKNUKHNYCJ-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969420 554855122 /nfs/dbraw/zinc/85/51/22/554855122.db2.gz HDVWWAGAIOXZIR-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969554 554855352 /nfs/dbraw/zinc/85/53/52/554855352.db2.gz KOUZXTFINNESJE-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969546 554855359 /nfs/dbraw/zinc/85/53/59/554855359.db2.gz RSSHAMFVPJXSIX-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969622 554855377 /nfs/dbraw/zinc/85/53/77/554855377.db2.gz DYZFYUWULPZQHX-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101969770 554855570 /nfs/dbraw/zinc/85/55/70/554855570.db2.gz ZBWBWUSFEDEYRN-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccccc3F)C2)cc1 ZINC000101969713 554855613 /nfs/dbraw/zinc/85/56/13/554855613.db2.gz UREJJXNRGWLPDH-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969688 554855668 /nfs/dbraw/zinc/85/56/68/554855668.db2.gz LRHVMSMWDIBOJA-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101969766 554855674 /nfs/dbraw/zinc/85/56/74/554855674.db2.gz ZBWBWUSFEDEYRN-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101969659 554855689 /nfs/dbraw/zinc/85/56/89/554855689.db2.gz KQVXJPIFWLDAKN-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969741 554855695 /nfs/dbraw/zinc/85/56/95/554855695.db2.gz MEXXTCVXAHWIGC-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969854 554855863 /nfs/dbraw/zinc/85/58/63/554855863.db2.gz XRUYBOCNLRRRKL-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969833 554855955 /nfs/dbraw/zinc/85/59/55/554855955.db2.gz GOVAXKZUMCGZLP-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969964 554856142 /nfs/dbraw/zinc/85/61/42/554856142.db2.gz QBGLZXXJHZKNJE-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969984 554856155 /nfs/dbraw/zinc/85/61/55/554856155.db2.gz SAEQXDNGNCNBBQ-KAYWLYCHSA-N 0 2 542.661 5.499 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1Cl ZINC000101970353 554856981 /nfs/dbraw/zinc/85/69/81/554856981.db2.gz REYGPDAXXHNKNK-BJKOFHAPSA-N 0 2 539.007 6.105 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101970527 554857205 /nfs/dbraw/zinc/85/72/05/554857205.db2.gz ZTSOOVRLQIWOJI-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970441 554857235 /nfs/dbraw/zinc/85/72/35/554857235.db2.gz XMRFMBMHUIXGCS-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101970703 554857499 /nfs/dbraw/zinc/85/74/99/554857499.db2.gz DETMRDDZLJAFTE-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(C)cc2)=NC1=O ZINC000101970644 554857531 /nfs/dbraw/zinc/85/75/31/554857531.db2.gz NNJSOKDIPMQVES-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3OC)S2)cc1 ZINC000101970820 554857895 /nfs/dbraw/zinc/85/78/95/554857895.db2.gz YGXHXMDXLNXAFO-ZCYQVOJMSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101970815 554857908 /nfs/dbraw/zinc/85/79/08/554857908.db2.gz WEHUZGZTLFZWDJ-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000101970805 554858030 /nfs/dbraw/zinc/85/80/30/554858030.db2.gz YXGHMHRVTDYHRF-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(C)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101971289 554858908 /nfs/dbraw/zinc/85/89/08/554858908.db2.gz UHIDQCPXWCPHQP-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971255 554859018 /nfs/dbraw/zinc/85/90/18/554859018.db2.gz JDONOMXDAMBQBX-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101971299 554859167 /nfs/dbraw/zinc/85/91/67/554859167.db2.gz UHIDQCPXWCPHQP-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971305 554859196 /nfs/dbraw/zinc/85/91/96/554859196.db2.gz AULHRZZRUBSYPH-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101971535 554859530 /nfs/dbraw/zinc/85/95/30/554859530.db2.gz DFPVCQGIBMIMJT-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101971634 554859615 /nfs/dbraw/zinc/85/96/15/554859615.db2.gz GIJNQDOGXXAOBN-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971567 554859627 /nfs/dbraw/zinc/85/96/27/554859627.db2.gz BHMNMOJCOFOZRE-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972303 554860063 /nfs/dbraw/zinc/86/00/63/554860063.db2.gz XDPSRVAQCZFMPU-IZZNHLLZSA-N 0 2 546.624 5.329 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101972235 554860069 /nfs/dbraw/zinc/86/00/69/554860069.db2.gz LORQVQLZWUFAEN-UIOOFZCWSA-N 0 2 528.634 5.272 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101972355 554860403 /nfs/dbraw/zinc/86/04/03/554860403.db2.gz DUWUBMMXWPYYMY-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972332 554860466 /nfs/dbraw/zinc/86/04/66/554860466.db2.gz CHOQWVILCDAQMJ-SXOMAYOGSA-N 0 2 542.661 5.499 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101972728 554861014 /nfs/dbraw/zinc/86/10/14/554861014.db2.gz VUPNUZRKOARYND-KAYWLYCHSA-N 0 2 542.661 5.580 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972704 554861068 /nfs/dbraw/zinc/86/10/68/554861068.db2.gz FWODGPONXMSNCE-RPBOFIJWSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000101973117 554861635 /nfs/dbraw/zinc/86/16/35/554861635.db2.gz UDEGBRZOSDWXSA-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000101972944 554861690 /nfs/dbraw/zinc/86/16/90/554861690.db2.gz KLFIORCHWRKOSF-ZEQRLZLVSA-N 0 2 522.552 5.590 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)c1 ZINC000101973272 554862076 /nfs/dbraw/zinc/86/20/76/554862076.db2.gz IMUZEJHIUHOSQC-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(OC)c3)=NC2=O)c1 ZINC000101973182 554862083 /nfs/dbraw/zinc/86/20/83/554862083.db2.gz AYFQFXIAUFCWPR-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973336 554862270 /nfs/dbraw/zinc/86/22/70/554862270.db2.gz ZPWNBXUPACDXMT-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000101973328 554862359 /nfs/dbraw/zinc/86/23/59/554862359.db2.gz YXMOOYHEBCYXTQ-CLJLJLNGSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc([C@H]2CC(c3cccc(OC)c3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101973572 554862606 /nfs/dbraw/zinc/86/26/06/554862606.db2.gz VCYODCHUTWZXRL-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccc(OC)c4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101973581 554862624 /nfs/dbraw/zinc/86/26/24/554862624.db2.gz ASTDXYDNUJTRTG-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O)c1c(F)cccc1Cl ZINC000101984982 554863884 /nfs/dbraw/zinc/86/38/84/554863884.db2.gz VLOHJXLAYDBPJP-UHFFFAOYSA-N 0 2 603.104 7.278 50 0 KKAALN CCOC(=O)c1ccc(OC2CC3CCC(C2)N3C(=O)c2ccc(CSc3ccccc3C(=O)OC)cc2)cc1 ZINC000102210770 554896532 /nfs/dbraw/zinc/89/65/32/554896532.db2.gz KILXBLDLURAOBL-YHQISMHQSA-N 0 2 559.684 6.157 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(OCC)cc1)CCCC2 ZINC000102423404 554925599 /nfs/dbraw/zinc/92/55/99/554925599.db2.gz JFJGLIYQZMZUKL-UHFFFAOYSA-N 0 2 552.678 5.690 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(C[C@@H]3CCCO3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000102447959 554930785 /nfs/dbraw/zinc/93/07/85/554930785.db2.gz NSZGYKMLAABYPX-DEOSSOPVSA-N 0 2 612.733 5.859 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccc(F)cc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(Cl)ccc3N21 ZINC000102559237 554966441 /nfs/dbraw/zinc/96/64/41/554966441.db2.gz VSOFPIDYBZBJCZ-OVDFTCDZSA-N 0 2 555.030 6.397 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810434 555074424 /nfs/dbraw/zinc/07/44/24/555074424.db2.gz AFAOYCFSQAVDSQ-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc(OC)c1 ZINC000102810985 555074726 /nfs/dbraw/zinc/07/47/26/555074726.db2.gz ZRLNGDSPGUQMEA-FTJBHMTQSA-N 0 2 563.079 5.844 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810532 555074824 /nfs/dbraw/zinc/07/48/24/555074824.db2.gz CFPPSDJENQZNDT-RPWUZVMVSA-N 0 2 537.472 6.480 50 0 KKAALN COc1ccc([C@@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5cc6ccccc6cc5O)nc4c32)cc1 ZINC000102869553 555099201 /nfs/dbraw/zinc/09/92/01/555099201.db2.gz KSHLQGZYQOPCPM-MUUNZHRXSA-N 0 2 552.594 6.439 50 0 KKAALN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2 ZINC000102973515 555183322 /nfs/dbraw/zinc/18/33/22/555183322.db2.gz BNDJSXGDRHCEBG-FVCIPQSXSA-N 0 2 590.845 10.739 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)ccc1N1CCCC1 ZINC000102996485 555196270 /nfs/dbraw/zinc/19/62/70/555196270.db2.gz LRZGMBFMFGIVBF-UHFFFAOYSA-N 0 2 606.726 5.149 50 0 KKAALN Cc1[nH]c2ccccc2c1C1=C(c2c(C)[nH]n(-c3ccc(Cl)c(Cl)c3)c2=O)C(=O)N(c2ccccc2)C1=O ZINC000103023265 555214151 /nfs/dbraw/zinc/21/41/51/555214151.db2.gz DSQXCGCIRLRACG-UHFFFAOYSA-N 0 2 543.410 6.467 50 0 KKAALN O=C1N[C@H](c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000103177913 555328121 /nfs/dbraw/zinc/32/81/21/555328121.db2.gz FOUTVWKATLFSRS-FRQCXROJSA-N 0 2 504.408 5.131 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2Cl)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000103527354 555429044 /nfs/dbraw/zinc/42/90/44/555429044.db2.gz TZKKNIYAEZJSNX-MFUXGYHDSA-N 0 2 537.040 6.258 50 0 KKAALN O=C(CSc1nnc2c3ccccc3n(Cc3ccccc3)c2n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000104539605 571381409 /nfs/dbraw/zinc/38/14/09/571381409.db2.gz OHUNFVCAAWFFDS-UHFFFAOYSA-N 0 2 587.712 5.016 50 0 KKAALN O=C1N[C@@H](c2ccc(Cl)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1c1ccc(Cl)cc1 ZINC000108984744 571427903 /nfs/dbraw/zinc/42/79/03/571427903.db2.gz SQXZEYHRETUFRM-WFXMLNOXSA-N 0 2 515.340 6.076 50 0 KKAALN CCCCCOC1=CC[C@H](C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)C=C1 ZINC000135740121 571448907 /nfs/dbraw/zinc/44/89/07/571448907.db2.gz TWDZBNIGWDYNEY-XMMPIXPASA-N 0 2 524.665 6.885 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[NH+]1CCCC1 ZINC000150390868 571473220 /nfs/dbraw/zinc/47/32/20/571473220.db2.gz LIAKPENGWLTLDD-HHHXNRCGSA-N 0 2 669.829 5.168 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391762 571474008 /nfs/dbraw/zinc/47/40/08/571474008.db2.gz YIGCJHOLNCICAT-ZORMNXRFSA-N 0 2 792.940 6.881 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391762 571474009 /nfs/dbraw/zinc/47/40/09/571474009.db2.gz YIGCJHOLNCICAT-ZORMNXRFSA-N 0 2 792.940 6.881 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391748 571474039 /nfs/dbraw/zinc/47/40/39/571474039.db2.gz JZXJUNKRPXRMJV-ZQWAWDFXSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391748 571474041 /nfs/dbraw/zinc/47/40/41/571474041.db2.gz JZXJUNKRPXRMJV-ZQWAWDFXSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392229 571474429 /nfs/dbraw/zinc/47/44/29/571474429.db2.gz GGPFCCSWAQSKDR-IGYGKHONSA-N 0 2 768.868 7.142 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150392229 571474431 /nfs/dbraw/zinc/47/44/31/571474431.db2.gz GGPFCCSWAQSKDR-IGYGKHONSA-N 0 2 768.868 7.142 50 0 KKAALN O=c1c(C(c2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)c2ccc(OCc3ccc(F)cc3)cc2)c(-c2ccccc2)[nH]n1-c1ccccc1 ZINC000150406268 571479707 /nfs/dbraw/zinc/47/97/07/571479707.db2.gz HCFWEPCVEYFYMT-UHFFFAOYSA-N 0 2 684.771 9.702 50 0 KKAALN COc1cc(C(c2c(-c3ccccc3)[nH]n(-c3ccc(C)cc3)c2=O)c2c(-c3ccccc3)[nH]n(-c3ccc(C)cc3)c2=O)ccc1O ZINC000150427485 571491596 /nfs/dbraw/zinc/49/15/96/571491596.db2.gz ASFVYDDFDLEOQG-UUWRZZSWSA-N 0 2 634.736 7.902 50 0 KKAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2cccc(F)c2)CC1 ZINC000150430885 571493263 /nfs/dbraw/zinc/49/32/63/571493263.db2.gz PCFWLIZIVIZQBJ-UHFFFAOYSA-N 0 2 642.109 5.042 50 0 KKAALN CCOc1cc(C(c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c2c(=O)n(-c3ccccc3Cl)[nH]c2-c2ccccc2)c(Cl)cc1O ZINC000150431765 571493638 /nfs/dbraw/zinc/49/36/38/571493638.db2.gz CZDHWGCUCKUAQM-XIFFEERXSA-N 0 2 724.044 9.636 50 0 KKAALN COc1ccc([C@H](c2c([O-])[nH]c(=S)n(-c3ccc(C)cc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccc(C)cc3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150449371 571501939 /nfs/dbraw/zinc/50/19/39/571501939.db2.gz KRFQUBAXBXCNAE-ZQWAWDFXSA-N 0 2 760.942 7.481 50 0 KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C(C)(C)C)cc1 ZINC000150453237 571503430 /nfs/dbraw/zinc/50/34/30/571503430.db2.gz QTWNJRROMDFYMR-UHFFFAOYSA-N 0 2 656.783 8.182 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661196 571527331 /nfs/dbraw/zinc/52/73/31/571527331.db2.gz YIGCJHOLNCICAT-CMVGPNDKSA-N 0 2 792.940 6.881 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661196 571527332 /nfs/dbraw/zinc/52/73/32/571527332.db2.gz YIGCJHOLNCICAT-CMVGPNDKSA-N 0 2 792.940 6.881 50 0 KKAALN O=C1Nc2ccccc2C1(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1 ZINC000150662478 571527775 /nfs/dbraw/zinc/52/77/75/571527775.db2.gz DSRMBUUFRKRMCQ-UHFFFAOYSA-N 0 2 632.928 6.434 50 0 KKAALN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@@H]3C=C(C)c4ccccc4N32)c1 ZINC000245310792 572228822 /nfs/dbraw/zinc/22/88/22/572228822.db2.gz KSEFCHOPRDBGJY-AOFBEVEVSA-N 0 2 541.607 5.336 50 0 KKAALN O=C(c1ccc(Cl)cc1)[C@H]1[C@@H](C(=O)c2ccccc2Cl)N2c3ccccc3C=C[C@H]2[C@]12C(=O)Nc1ccccc12 ZINC000245326857 572232848 /nfs/dbraw/zinc/23/28/48/572232848.db2.gz MFWGOBFMRZIOLG-CILKRHGOSA-N 0 2 565.456 6.850 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)[C@H](C(=O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000245326522 572232909 /nfs/dbraw/zinc/23/29/09/572232909.db2.gz LDEGROAVJRFWPN-WPQKMFINSA-N 0 2 551.067 6.648 50 0 KKAALN CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1cccs1)C(=C(O)c1ccc(Cl)cc1)[C@@]21C(=O)Nc2ccccc21 ZINC000245326522 572232912 /nfs/dbraw/zinc/23/29/12/572232912.db2.gz LDEGROAVJRFWPN-WPQKMFINSA-N 0 2 551.067 6.648 50 0 KKAALN O=C(C[C@@H](c1cccc2cccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253410587 572287382 /nfs/dbraw/zinc/28/73/82/572287382.db2.gz NLVQBUPLGCGKGG-QHCPKHFHSA-N 0 2 520.585 5.954 50 0 KKAALN COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)c1OCCc1ccc2c(c1)CCO2 ZINC000253412232 572287935 /nfs/dbraw/zinc/28/79/35/572287935.db2.gz QHGWHGIVPAPRJT-XMMPIXPASA-N 0 2 611.046 6.825 50 0 KKAALN CCCCCCN1C(=O)c2ccccc2[C@H](CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)[C@H]1c1ccccn1 ZINC000575443637 1071143657 /nfs/dbraw/zinc/14/36/57/1071143657.db2.gz XHTYYEWEJWBBBN-NCUTXASKSA-N 0 2 579.701 5.398 50 0 KKAALN O=[N+]([O-])c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000254341009 1072847713 /nfs/dbraw/zinc/84/77/13/1072847713.db2.gz HUEYCLVPTGRCLO-UHFFFAOYSA-N 0 2 536.997 6.074 50 0 KKAALN Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)Nc3ccc(S(=O)(=O)Nc4ccc(Cl)nn4)cc3)cc12 ZINC000000679999 551523756 /nfs/dbraw/zinc/52/37/56/551523756.db2.gz ORDTWCMYNMFUJN-UHFFFAOYSA-N 0 2 546.052 5.803 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccc(-c3nc4ccc(NS(=O)(=O)c5ccc(C)cc5)cc4[nH]3)cc2)cc1 ZINC000000826908 551545247 /nfs/dbraw/zinc/54/52/47/551545247.db2.gz SEDLGOVEDWWLEJ-UHFFFAOYSA-N 0 2 532.647 5.448 50 0 KKAALN COc1cc2ccnc(Cc3cc(OC)c(OC)cc3NS(=O)(=O)c3ccc(Br)s3)c2cc1OC ZINC000001080623 551605937 /nfs/dbraw/zinc/60/59/37/551605937.db2.gz JMKPMBBYURMWPR-UHFFFAOYSA-N 0 2 579.494 5.485 50 0 biogenic KKAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000001391894 551661032 /nfs/dbraw/zinc/66/10/32/551661032.db2.gz YPOQCCHAAJMVTE-UHFFFAOYSA-N 0 2 524.857 6.471 50 0 KKAALN COc1ccccc1NC(=O)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 ZINC000001434833 551671191 /nfs/dbraw/zinc/67/11/91/551671191.db2.gz RMDXTYRDBWNBJC-UHFFFAOYSA-N 0 2 504.349 5.328 50 0 KKAALN Cc1c2ccc(OCC(=O)OCC(=O)c3ccccc3)cc2oc(=O)c1Cc1c(Cl)cccc1Cl ZINC000001550783 551684009 /nfs/dbraw/zinc/68/40/09/551684009.db2.gz BFNVLSGQNKILRR-UHFFFAOYSA-N 0 2 511.357 5.804 50 0 KKAALN Cc1ccc(C(C)C)c(Oc2cc(Cl)ccc2NC(=O)c2cc(Br)cc(Br)c2O)c1 ZINC000001877406 551723268 /nfs/dbraw/zinc/72/32/68/551723268.db2.gz ISZUGKTVSSHHID-UHFFFAOYSA-N 0 2 553.678 8.047 50 0 KKAALN O=C(Nc1cc(Cl)cc(C(=O)c2ccccc2)c1Cl)c1cc(Br)cc(Br)c1O ZINC000001920028 551734560 /nfs/dbraw/zinc/73/45/60/551734560.db2.gz VDHHAJGGNVRIMT-UHFFFAOYSA-N 0 2 544.026 6.707 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1C)CCCC2 ZINC000002310378 551808966 /nfs/dbraw/zinc/80/89/66/551808966.db2.gz MWZNSSPJQLLDKM-UHFFFAOYSA-N 0 2 522.652 5.600 50 0 KKAALN O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000002269010 552085727 /nfs/dbraw/zinc/08/57/27/552085727.db2.gz BPBNOIZBYPNWRP-UHFFFAOYSA-N 0 2 505.810 6.853 50 0 KKAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3sc4cc(F)ccc4c3Cl)cc2)s1 ZINC000002589507 552132105 /nfs/dbraw/zinc/13/21/05/552132105.db2.gz MZIIRJDMWYJBEZ-UHFFFAOYSA-N 0 2 556.091 5.035 50 0 KKAALN COc1ccc(-c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)cc1COc1ccccc1Cl ZINC000002730650 552168148 /nfs/dbraw/zinc/16/81/48/552168148.db2.gz JKSICAKQDUKCRZ-UHFFFAOYSA-N 0 2 504.015 6.435 50 0 KKAALN Cc1sc2nc(C)n(NC(=O)c3ccc(COc4ccc(Cl)cc4Cl)o3)c(=O)c2c1-c1ccc(C)cc1 ZINC000002735542 552169774 /nfs/dbraw/zinc/16/97/74/552169774.db2.gz PAXVMSJMOBXWCL-UHFFFAOYSA-N 0 2 554.455 6.913 50 0 KKAALN CCSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002906168 552213068 /nfs/dbraw/zinc/21/30/68/552213068.db2.gz GUWFKROHDNJZDM-MRXNPFEDSA-N 0 2 510.211 5.384 50 0 KKAALN O=C(Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1)c1cc(Br)cc(Cl)c1O ZINC000003018634 552262138 /nfs/dbraw/zinc/26/21/38/552262138.db2.gz RUJKUVPGKCSLED-UHFFFAOYSA-N 0 2 522.009 7.813 50 0 KKAALN O=C(Nc1ccccc1Cl)c1cccc(OC(=S)Nc2ccc(I)cc2)c1 ZINC000003088473 552286337 /nfs/dbraw/zinc/28/63/37/552286337.db2.gz WWRAUIHHZRSKFB-UHFFFAOYSA-N 0 2 508.768 5.973 50 0 KKAALN O=C(Nc1ccccc1Cl)c1ccc(OC(=S)Nc2ccc(I)cc2)cc1 ZINC000003089463 552286425 /nfs/dbraw/zinc/28/64/25/552286425.db2.gz ICIQWUWYKKBGLQ-UHFFFAOYSA-N 0 2 508.768 5.973 50 0 KKAALN O=C(Nc1ccc(Cl)cc1)c1cccc(OC(=S)Nc2ccc(I)cc2)c1 ZINC000003088937 552286447 /nfs/dbraw/zinc/28/64/47/552286447.db2.gz KFAAFOXVJOKCCS-UHFFFAOYSA-N 0 2 508.768 5.973 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2OCCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003144335 552296627 /nfs/dbraw/zinc/29/66/27/552296627.db2.gz KREDOCVQJZVGOQ-UHFFFAOYSA-N 0 2 552.674 5.363 50 0 KKAALN COc1ccc(NC(=O)c2cc(S(=O)(=O)Nc3cc(Cl)c(OC)cc3OC)c(Cl)cc2Cl)cc1OC ZINC000003226183 552312805 /nfs/dbraw/zinc/31/28/05/552312805.db2.gz IQCNGGGBFKUETL-UHFFFAOYSA-N 0 2 575.854 5.734 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)Nc3cc(Cl)c(N)c(Cl)c3)c(Cl)cc2Cl)cc1Cl ZINC000003226912 552313061 /nfs/dbraw/zinc/31/30/61/552313061.db2.gz YMDDNGVICGBKEY-UHFFFAOYSA-N 0 2 599.707 6.606 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)Nc1ccc(OCc2ccccc2)cc1 ZINC000003275767 552333880 /nfs/dbraw/zinc/33/38/80/552333880.db2.gz DQPRMCUXQFPEOE-UHFFFAOYSA-N 0 2 557.049 5.577 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Sc1ccccc1Cl)c1ccc(Br)cc1 ZINC000003293382 552341457 /nfs/dbraw/zinc/34/14/57/552341457.db2.gz KGEKUOHPEJSRDL-UHFFFAOYSA-N 0 2 506.834 5.998 50 0 KKAALN Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc12 ZINC000003306558 552349531 /nfs/dbraw/zinc/34/95/31/552349531.db2.gz BKTNKFIEBXEHCN-UHFFFAOYSA-N 0 2 553.069 5.509 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2ccccc2OCCCCOc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000003991724 552424875 /nfs/dbraw/zinc/42/48/75/552424875.db2.gz DNGOPMISAIFSOT-UHFFFAOYSA-N 0 2 580.728 6.143 50 0 KKAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000006139823 552542628 /nfs/dbraw/zinc/54/26/28/552542628.db2.gz IQTBBRRZFWIGTE-GEQKSPFYSA-N 0 2 538.504 6.266 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(C)cc1)CCCC2 ZINC000006146100 552547597 /nfs/dbraw/zinc/54/75/97/552547597.db2.gz SMXHFOMHOKCDCS-UHFFFAOYSA-N 0 2 522.652 5.600 50 0 KKAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)cc1 ZINC000006166473 552556611 /nfs/dbraw/zinc/55/66/11/552556611.db2.gz XIWAUYRNOHSZIN-UHFFFAOYSA-N 0 2 513.328 6.500 50 0 KKAALN CCc1ccc(NC(=O)c2ccc(N3C[C@@H](C)C[C@H](C)C3)c(NS(=O)(=O)c3cc(OC)ccc3OC)c2)cc1 ZINC000006235156 552571984 /nfs/dbraw/zinc/57/19/84/552571984.db2.gz ARCDRNBHRCGOBZ-SFTDATJTSA-N 0 2 551.709 5.802 50 0 KKAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(C)cc1 ZINC000008384946 552990302 /nfs/dbraw/zinc/99/03/02/552990302.db2.gz HXXMPHSEIBZMMN-UHFFFAOYSA-N 0 2 614.702 7.193 50 0 KKAALN CCCCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000008397780 552997418 /nfs/dbraw/zinc/99/74/18/552997418.db2.gz MTLLSPPNVQNKLA-UHFFFAOYSA-N 0 2 508.622 6.445 50 0 KKAALN O=S(=O)(Nc1cccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1)c1cc(Cl)ccc1Cl ZINC000008431982 553024677 /nfs/dbraw/zinc/02/46/77/553024677.db2.gz QTLGEPDUYDDQTN-UHFFFAOYSA-N 0 2 526.250 5.902 50 0 KKAALN O=S(=O)(Nc1ccc(Oc2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1)c1cc(Cl)ccc1Cl ZINC000008432743 553027131 /nfs/dbraw/zinc/02/71/31/553027131.db2.gz LECLODWZNCMTBK-UHFFFAOYSA-N 0 2 618.347 7.694 50 0 KKAALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccccc1Cl ZINC000008757708 553136747 /nfs/dbraw/zinc/13/67/47/553136747.db2.gz JKISSAWYTHBPMU-MRCUWXFGSA-N 0 2 593.787 5.818 50 0 KKAALN CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccccc2Cl)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000008771891 553141287 /nfs/dbraw/zinc/14/12/87/553141287.db2.gz CVLHDHRPCBRYFP-XMMPIXPASA-N 0 2 508.803 6.641 50 0 KKAALN Cc1[nH]c2c(cccc2C(F)(F)F)c1CCNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000008777873 553143086 /nfs/dbraw/zinc/14/30/86/553143086.db2.gz IYLSOSWKKQLIHR-BZZOAKBMSA-N 0 2 565.527 5.373 50 0 KKAALN COCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc21 ZINC000008871934 553172028 /nfs/dbraw/zinc/17/20/28/553172028.db2.gz ARPUFCZLPQHALN-UHFFFAOYSA-N 0 2 508.379 5.805 50 0 KKAALN COc1ccc(NC(=O)C2=C(NC(=O)c3ccccc3Cl)S[C@H]3CCCCCCCCCC[C@H]23)cc1 ZINC000008969850 553195076 /nfs/dbraw/zinc/19/50/76/553195076.db2.gz MHHUVPQWODTAFS-ZCYQVOJMSA-N 0 2 527.130 7.575 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000009432155 553261423 /nfs/dbraw/zinc/26/14/23/553261423.db2.gz FSGMRYCZFQJSBK-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000009432181 553261672 /nfs/dbraw/zinc/26/16/72/553261672.db2.gz NDDVSRLUCJHLGS-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000009432205 553261686 /nfs/dbraw/zinc/26/16/86/553261686.db2.gz RJGJOHBJMDGYOD-BJKOFHAPSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000009432209 553261698 /nfs/dbraw/zinc/26/16/98/553261698.db2.gz VGCWLYRJLYVDIN-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1F ZINC000009432231 553261898 /nfs/dbraw/zinc/26/18/98/553261898.db2.gz NIGNENWNVWHACY-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(C)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000009432252 553262120 /nfs/dbraw/zinc/26/21/20/553262120.db2.gz DSOHYDFDZFFFGQ-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000009432283 553262444 /nfs/dbraw/zinc/26/24/44/553262444.db2.gz YSSRFQWHBWHQNR-LOSJGSFVSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000009432303 553262524 /nfs/dbraw/zinc/26/25/24/553262524.db2.gz GQKRCCDFGBUSHB-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccc([C@@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000009679182 553295987 /nfs/dbraw/zinc/29/59/87/553295987.db2.gz VZVXMKJGEDDMGM-RUZDIDTESA-N 0 2 504.384 5.915 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)c(OC)c2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000009679063 553296033 /nfs/dbraw/zinc/29/60/33/553296033.db2.gz AGQBRSUMWMIXLV-XMMPIXPASA-N 0 2 506.356 5.312 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@@H]2c2cccc(Br)c2)cc1 ZINC000009679258 553296040 /nfs/dbraw/zinc/29/60/40/553296040.db2.gz RKFUHMJMSPXZRC-DEOSSOPVSA-N 0 2 502.368 5.766 50 0 KKAALN CCOc1cc([C@@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(C)cc2)ccc1O ZINC000009679189 553296096 /nfs/dbraw/zinc/29/60/96/553296096.db2.gz MWFIXOPQCOCNBK-RUZDIDTESA-N 0 2 504.384 6.002 50 0 KKAALN CCOc1cc([C@H]2c3c(-c4ccc(OC)cc4)n[nH]c3C(=O)N2c2ccc(Br)cc2)ccc1O ZINC000009679067 553296108 /nfs/dbraw/zinc/29/61/08/553296108.db2.gz WLRBRPGZPSWIET-VWLOTQADSA-N 0 2 520.383 5.702 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679608 553296426 /nfs/dbraw/zinc/29/64/26/553296426.db2.gz BAGKKUJVVLSRHI-JOCHJYFZSA-N 0 2 508.397 5.827 50 0 KKAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(Oc2ccccc2)cc1 ZINC000009828532 553308977 /nfs/dbraw/zinc/30/89/77/553308977.db2.gz WPSHWGILTKGVMW-UHFFFAOYSA-N 0 2 500.001 5.571 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1c(F)cccc1Cl ZINC000009892690 553315287 /nfs/dbraw/zinc/31/52/87/553315287.db2.gz PEYPNHNKBAIUPV-UHFFFAOYSA-N 0 2 500.954 5.214 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(Cl)c(Cl)c1 ZINC000009892691 553315329 /nfs/dbraw/zinc/31/53/29/553315329.db2.gz DJZIFXCEBXGPNV-UHFFFAOYSA-N 0 2 517.409 5.728 50 0 KKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)c(C)c1 ZINC000012555714 553393553 /nfs/dbraw/zinc/39/35/53/553393553.db2.gz NKXFTLUHVNSEKY-UHFFFAOYSA-N 0 2 510.641 5.646 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2)C(C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)C1=O ZINC000016534112 553567509 /nfs/dbraw/zinc/56/75/09/553567509.db2.gz WLKQIARUOBBYPP-HMAPJEAMSA-N 0 2 502.933 5.439 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2)c(C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)c1=O ZINC000016534112 553567511 /nfs/dbraw/zinc/56/75/11/553567511.db2.gz WLKQIARUOBBYPP-HMAPJEAMSA-N 0 2 502.933 5.439 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020134819 553592818 /nfs/dbraw/zinc/59/28/18/553592818.db2.gz FLCLEAFVYWEHHM-SVBPBHIXSA-N 0 2 526.662 5.880 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020135128 553593182 /nfs/dbraw/zinc/59/31/82/553593182.db2.gz DHSXOTHNKPFALJ-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000020134989 553593251 /nfs/dbraw/zinc/59/32/51/553593251.db2.gz SHJASDJNRCZYIE-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN CCCCC[C@H](O)/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)N1CCn2c3ccc(C4CCCCC4)cc3c3c2[C@H]1CCC3 ZINC000070670198 553601051 /nfs/dbraw/zinc/60/10/51/553601051.db2.gz WRWFLDJHLRERQU-RYAUSFGISA-N 0 2 614.915 9.342 50 0 biogenic KKAALN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@](C)(CCC[C@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382568 553635346 /nfs/dbraw/zinc/63/53/46/553635346.db2.gz BNDJSXGDRHCEBG-JMIKVCEMSA-N 0 2 590.845 10.739 50 0 KKAALN Cc1c(C)c2c(c(C)c1Oc1coc3cc(O)ccc3c1=O)CC[C@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2 ZINC000071382564 553635457 /nfs/dbraw/zinc/63/54/57/553635457.db2.gz BNDJSXGDRHCEBG-OAEVOLKKSA-N 0 2 590.845 10.739 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490506 553660453 /nfs/dbraw/zinc/66/04/53/553660453.db2.gz DIARCSKNTKSRMF-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490574 553660716 /nfs/dbraw/zinc/66/07/16/553660716.db2.gz AMQARNOOQLZPGV-RPWUZVMVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490550 553660789 /nfs/dbraw/zinc/66/07/89/553660789.db2.gz VOKGPVXZAKAKLS-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490620 553661280 /nfs/dbraw/zinc/66/12/80/553661280.db2.gz WRPSQSXOMZCPMS-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490662 553661529 /nfs/dbraw/zinc/66/15/29/553661529.db2.gz QLGBZFPCVVDHDX-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000020490718 553661540 /nfs/dbraw/zinc/66/15/40/553661540.db2.gz ZYNFNFCPACVEDF-ISKFKSNPSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490704 553661621 /nfs/dbraw/zinc/66/16/21/553661621.db2.gz BTEUHYGAXQQNFL-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2cccc(Cl)c2)=NC1=O)Nc1ccccc1 ZINC000020490753 553662043 /nfs/dbraw/zinc/66/20/43/553662043.db2.gz JAFWQXFPRRPQSM-GOTSBHOMSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000020490801 553662397 /nfs/dbraw/zinc/66/23/97/553662397.db2.gz SZJYVLDUBHCXLT-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490815 553662427 /nfs/dbraw/zinc/66/24/27/553662427.db2.gz SEPSGLHSFPZEHY-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020490885 553662976 /nfs/dbraw/zinc/66/29/76/553662976.db2.gz PMGOROWVTCHDKS-RPBOFIJWSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490938 553663192 /nfs/dbraw/zinc/66/31/92/553663192.db2.gz DHDYUENTGHLPTM-BJKOFHAPSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490946 553663385 /nfs/dbraw/zinc/66/33/85/553663385.db2.gz BQZYKZSAQAERAD-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490948 553663401 /nfs/dbraw/zinc/66/34/01/553663401.db2.gz BQZYKZSAQAERAD-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020490996 553663590 /nfs/dbraw/zinc/66/35/90/553663590.db2.gz RRHXIYFNPQWTTG-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(F)c3)C2)cc1 ZINC000020491004 553663656 /nfs/dbraw/zinc/66/36/56/553663656.db2.gz CPCVBPZVICWZLZ-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020491012 553663709 /nfs/dbraw/zinc/66/37/09/553663709.db2.gz YBFNYKWBWBMTPN-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000020491027 553664060 /nfs/dbraw/zinc/66/40/60/553664060.db2.gz OMRYGNUCDAPTRY-UIOOFZCWSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020491039 553664070 /nfs/dbraw/zinc/66/40/70/553664070.db2.gz JHRMQBKGLBLMCH-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3Cl)S2)cc1 ZINC000020491183 553664391 /nfs/dbraw/zinc/66/43/91/553664391.db2.gz FXLPAJXCOHUXBN-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491171 553664453 /nfs/dbraw/zinc/66/44/53/553664453.db2.gz VPFYQGZVLJLHBK-IZZNHLLZSA-N 0 2 512.635 5.572 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491228 553664681 /nfs/dbraw/zinc/66/46/81/553664681.db2.gz JIZFZYKRQPOILX-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491232 553664907 /nfs/dbraw/zinc/66/49/07/553664907.db2.gz INLNTDZCGZSFMV-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020491396 553665087 /nfs/dbraw/zinc/66/50/87/553665087.db2.gz NDCYAVFIWPMLDO-IZZNHLLZSA-N 0 2 512.635 5.572 50 0 KKAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccccc1Cl ZINC000080843615 553673468 /nfs/dbraw/zinc/67/34/68/553673468.db2.gz VNPUTNYXGQDVGA-UHFFFAOYSA-N 0 2 550.427 5.269 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903561 553701550 /nfs/dbraw/zinc/70/15/50/553701550.db2.gz BSSDRFNMFZSUTC-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020903604 553701615 /nfs/dbraw/zinc/70/16/15/553701615.db2.gz ILKNOVDXFYCUSC-BJKOFHAPSA-N 0 2 502.571 5.012 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903672 553701893 /nfs/dbraw/zinc/70/18/93/553701893.db2.gz UUDFFBRMYLXAHP-JWQCQUIFSA-N 0 2 516.598 5.402 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1C ZINC000020903637 553701935 /nfs/dbraw/zinc/70/19/35/553701935.db2.gz YPYGLDUMZZFPMD-LOSJGSFVSA-N 0 2 500.599 5.620 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000020903696 553701963 /nfs/dbraw/zinc/70/19/63/553701963.db2.gz KSTJXKIXKSLFIP-CLJLJLNGSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(OC)cc3)S2)cc1 ZINC000020903698 553702299 /nfs/dbraw/zinc/70/22/99/553702299.db2.gz KSTJXKIXKSLFIP-UIOOFZCWSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000020903712 553702339 /nfs/dbraw/zinc/70/23/39/553702339.db2.gz DZBZNCAPDSJWOW-CLJLJLNGSA-N 0 2 512.635 5.436 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903776 553702611 /nfs/dbraw/zinc/70/26/11/553702611.db2.gz SHEDTCSKSZTLTC-LOSJGSFVSA-N 0 2 500.599 5.566 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000020903811 553702668 /nfs/dbraw/zinc/70/26/68/553702668.db2.gz SGEPEDFJPZLHSC-RPBOFIJWSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000020903931 553702868 /nfs/dbraw/zinc/70/28/68/553702868.db2.gz AHJCWDQZPSDSKE-IRLDBZIGSA-N 0 2 509.056 5.888 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903952 553702879 /nfs/dbraw/zinc/70/28/79/553702879.db2.gz ZQOUHGJPEHYKGQ-ZEQRLZLVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1 ZINC000020903950 553702907 /nfs/dbraw/zinc/70/29/07/553702907.db2.gz ZQOUHGJPEHYKGQ-DNQXCXABSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000020903998 553703181 /nfs/dbraw/zinc/70/31/81/553703181.db2.gz BYOWRYZAYRGSKB-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN CCc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904044 553703244 /nfs/dbraw/zinc/70/32/44/553703244.db2.gz XLLBTVBWQGMWMW-JWQCQUIFSA-N 0 2 517.054 6.080 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1C ZINC000020903984 553703381 /nfs/dbraw/zinc/70/33/81/553703381.db2.gz BIWPETDRZUVURN-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccccc3)C2)c1 ZINC000020904082 553703656 /nfs/dbraw/zinc/70/36/56/553703656.db2.gz NIDZTYRXNHLWLQ-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1C ZINC000020904052 553703675 /nfs/dbraw/zinc/70/36/75/553703675.db2.gz UCMAUUMULGYTCJ-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN CC(C)c1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000024193009 553789962 /nfs/dbraw/zinc/78/99/62/553789962.db2.gz WXHJGANVNAMHJR-INIZCTEOSA-N 0 2 510.424 5.300 50 0 KKAALN CCCCc1ccc2[nH]cc(CCNC(c3ccccc3)=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2c1 ZINC000025182109 553805797 /nfs/dbraw/zinc/80/57/97/553805797.db2.gz ZCCGWFPYQMZNPG-ZQHSETAFSA-N 0 2 520.633 5.645 50 0 KKAALN O=C(N=c1ccn(-c2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 ZINC000097951772 553811179 /nfs/dbraw/zinc/81/11/79/553811179.db2.gz UIFJKQVEWCFISR-UHFFFAOYSA-N 0 2 550.427 5.269 50 0 KKAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2ccc(F)c(F)c2)C1=O ZINC000097955922 553834948 /nfs/dbraw/zinc/83/49/48/553834948.db2.gz GWAZWUWUJYKSTL-UCQKPKSFSA-N 0 2 530.531 5.241 50 0 KKAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)c(F)c2)C1=O ZINC000097955922 553834951 /nfs/dbraw/zinc/83/49/51/553834951.db2.gz GWAZWUWUJYKSTL-UCQKPKSFSA-N 0 2 530.531 5.241 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2Cl)C(C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)C1=O ZINC000097955966 553835258 /nfs/dbraw/zinc/83/52/58/553835258.db2.gz XRNLMWCBSVPAAZ-XKZIYDEJSA-N 0 2 553.833 6.606 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2Cl)c(C=C2NC(=O)N(Cc3cccc(Cl)c3)C2=O)c1=O ZINC000097955966 553835259 /nfs/dbraw/zinc/83/52/59/553835259.db2.gz XRNLMWCBSVPAAZ-XKZIYDEJSA-N 0 2 553.833 6.606 50 0 KKAALN CC(C)=CCN1C(=O)NC(=CC2C(=O)N(c3c(Cl)cc(Br)cc3Cl)N=C2c2ccc(Cl)cc2)C1=O ZINC000097955965 553835264 /nfs/dbraw/zinc/83/52/64/553835264.db2.gz IEWQJZKZSYWHLK-ODLFYWEKSA-N 0 2 596.696 6.827 50 0 KKAALN CC(C)=CCN1C(=O)NC(=Cc2c(=O)n(-c3c(Cl)cc(Br)cc3Cl)[nH]c2-c2ccc(Cl)cc2)C1=O ZINC000097955965 553835265 /nfs/dbraw/zinc/83/52/65/553835265.db2.gz IEWQJZKZSYWHLK-ODLFYWEKSA-N 0 2 596.696 6.827 50 0 KKAALN Cc1ccccc1N1N=C(c2ccc(Cl)cc2Cl)C(C=C2NC(=O)N(Cc3ccccc3F)C2=O)C1=O ZINC000097956092 553836058 /nfs/dbraw/zinc/83/60/58/553836058.db2.gz KZVYUFUOMGSMAL-XKZIYDEJSA-N 0 2 537.378 6.092 50 0 KKAALN Cc1ccccc1-n1[nH]c(-c2ccc(Cl)cc2Cl)c(C=C2NC(=O)N(Cc3ccccc3F)C2=O)c1=O ZINC000097956092 553836061 /nfs/dbraw/zinc/83/60/61/553836061.db2.gz KZVYUFUOMGSMAL-XKZIYDEJSA-N 0 2 537.378 6.092 50 0 KKAALN CCCCSCCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1=O ZINC000029749771 553852868 /nfs/dbraw/zinc/85/28/68/553852868.db2.gz OZRVEDCKCASMFC-UHFFFAOYSA-N 0 2 541.617 5.001 50 0 KKAALN CCCCSCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2c1O ZINC000029749771 553852871 /nfs/dbraw/zinc/85/28/71/553852871.db2.gz OZRVEDCKCASMFC-UHFFFAOYSA-N 0 2 541.617 5.001 50 0 KKAALN O=C(c1ccc2c(=O)n(CCC3=CCCCC3)c(=S)[nH]c2c1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000033357947 553952241 /nfs/dbraw/zinc/95/22/41/553952241.db2.gz GBVQNXIVZOQKTD-UHFFFAOYSA-N 0 2 557.638 5.718 50 0 KKAALN COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097972035 553965299 /nfs/dbraw/zinc/96/52/99/553965299.db2.gz DLVHITFJMFXZBQ-JOCHJYFZSA-N 0 2 569.610 5.546 50 0 biogenic KKAALN COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097972035 553965300 /nfs/dbraw/zinc/96/53/00/553965300.db2.gz DLVHITFJMFXZBQ-JOCHJYFZSA-N 0 2 569.610 5.546 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OC)c(OCc2ccc(C(C)C)cc2)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000097972101 553966059 /nfs/dbraw/zinc/96/60/59/553966059.db2.gz VIHHSAPXXCGTFM-NDEPHWFRSA-N 0 2 594.660 7.277 50 0 biogenic KKAALN Cc1ccc(C(=O)c2cc(Cl)cc(NC(=O)c3cc(Cl)cc(Br)c3O)c2Cl)cc1 ZINC000097997764 554040269 /nfs/dbraw/zinc/04/02/69/554040269.db2.gz RTDVKEFMTGHQPO-UHFFFAOYSA-N 0 2 513.602 6.907 50 0 KKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4ccc(F)cc4F)C3=O)C2=O)c1C ZINC000035829525 554079631 /nfs/dbraw/zinc/07/96/31/554079631.db2.gz YUQNKTKWXGUZRD-UCQKPKSFSA-N 0 2 500.505 5.233 50 0 KKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4ccc(F)cc4F)C3=O)c2=O)c1C ZINC000035829525 554079633 /nfs/dbraw/zinc/07/96/33/554079633.db2.gz YUQNKTKWXGUZRD-UCQKPKSFSA-N 0 2 500.505 5.233 50 0 KKAALN Cc1nn(-c2ccc(Br)cc2)c2nc(-c3ccc(OCc4ccccc4F)cc3)cc(C(F)(F)F)c12 ZINC000098044701 554129217 /nfs/dbraw/zinc/12/92/17/554129217.db2.gz LAVIKVRLEHHIHO-UHFFFAOYSA-N 0 2 556.357 7.895 50 0 KKAALN Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000098047911 554157258 /nfs/dbraw/zinc/15/72/58/554157258.db2.gz WJEUFYRFPANBPZ-HXUWFJFHSA-N 0 2 531.442 6.243 50 0 KKAALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(S(=O)(=O)c4ccc(C)cc4)[C@H]3c3ccc(Cl)cc3)s2)cc1 ZINC000098047913 554157737 /nfs/dbraw/zinc/15/77/37/554157737.db2.gz MNXNWRPHGZACEP-JOCHJYFZSA-N 0 2 584.144 6.432 50 0 KKAALN COCc1cc(C)nc2sc3c(c21)N[C@@H](c1ccc(-c2c(Cl)cc(Cl)c(Cl)c2O)o1)NC3=O ZINC000098048354 554161312 /nfs/dbraw/zinc/16/13/12/554161312.db2.gz OVYXPJXWMVUDFA-HXUWFJFHSA-N 0 2 524.813 6.531 50 0 KKAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000100168003 554237712 /nfs/dbraw/zinc/23/77/12/554237712.db2.gz DOMNEIYNVRUOTI-UHFFFAOYSA-N 0 2 561.860 5.837 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000040484964 554287036 /nfs/dbraw/zinc/28/70/36/554287036.db2.gz XWGDYRGPZWFLEK-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000040484952 554287065 /nfs/dbraw/zinc/28/70/65/554287065.db2.gz SNILAEDHFMHLOL-LOSJGSFVSA-N 0 2 518.589 5.760 50 0 KKAALN COc1ccc([C@H]2c3c(-c4ccc(Br)cc4)n[nH]c3C(=O)N2c2ccc(Cl)cc2)cc1OC ZINC000059102782 554378447 /nfs/dbraw/zinc/37/84/47/554378447.db2.gz VIDHHCCCHMKVIM-DEOSSOPVSA-N 0 2 524.802 6.260 50 0 KKAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(Br)cc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000059103027 554378984 /nfs/dbraw/zinc/37/89/84/554378984.db2.gz SZJSKDWAVGVNHA-HSZRJFAPSA-N 0 2 539.227 6.360 50 0 KKAALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(CC(=O)OC)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000100430195 554390894 /nfs/dbraw/zinc/39/08/94/554390894.db2.gz ITQDRGGZENOMGU-UHFFFAOYSA-N 0 2 621.477 5.387 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499767 554405187 /nfs/dbraw/zinc/40/51/87/554405187.db2.gz AXBYLMLWDGHBKK-ILBGXUMGSA-N 0 2 539.850 7.017 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccccc1Cl ZINC000100499760 554405208 /nfs/dbraw/zinc/40/52/08/554405208.db2.gz AXBYLMLWDGHBKK-ZCYQVOJMSA-N 0 2 539.850 7.017 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2cccnc2)nc2ccc(Cl)cc21 ZINC000059612173 554412429 /nfs/dbraw/zinc/41/24/29/554412429.db2.gz HHBSUWSORJXIRP-UHFFFAOYSA-N 0 2 522.011 5.460 50 0 KKAALN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C(C(=O)c3ccccc3)=NN(c3ccc(Br)cc3)C2=C1O ZINC000100893606 554513174 /nfs/dbraw/zinc/51/31/74/554513174.db2.gz YNWQZIVVYMLXNM-IRLDBZIGSA-N 0 2 522.786 5.028 50 0 KKAALN O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1 ZINC000068151296 554538558 /nfs/dbraw/zinc/53/85/58/554538558.db2.gz DSFNLJXHXBIKDS-UHFFFAOYSA-N 0 2 545.187 5.690 50 0 investigational KKAALN O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101036672 554565772 /nfs/dbraw/zinc/56/57/72/554565772.db2.gz UMYJDKHYRNUZSU-UHFFFAOYSA-N 0 2 583.120 5.576 50 0 KKAALN Cc1ccc(C)c(CN2c3ccc(Br)cc3[C@](O)(CC(=O)C3=C(O)c4ccccc4CC3)C2=O)c1 ZINC000101091150 554582110 /nfs/dbraw/zinc/58/21/10/554582110.db2.gz WSOZPASTTBPAHE-RNWIMVQKSA-N 0 2 532.434 5.205 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4Cl)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101290007 554707362 /nfs/dbraw/zinc/70/73/62/554707362.db2.gz FGMMZSYLQINCLQ-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101289986 554707557 /nfs/dbraw/zinc/70/75/57/554707557.db2.gz MTASDKGEWMLXGR-RPBOFIJWSA-N 0 2 551.043 5.974 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101290203 554707700 /nfs/dbraw/zinc/70/77/00/554707700.db2.gz CMUFZOYIKSPTBS-CLJLJLNGSA-N 0 2 547.080 6.225 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000101291397 554708523 /nfs/dbraw/zinc/70/85/23/554708523.db2.gz DQHMBQZALIVIGH-UHFFFAOYSA-N 0 2 528.055 5.611 50 0 KKAALN COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000101291397 554708527 /nfs/dbraw/zinc/70/85/27/554708527.db2.gz DQHMBQZALIVIGH-UHFFFAOYSA-N 0 2 528.055 5.611 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000101291299 554708646 /nfs/dbraw/zinc/70/86/46/554708646.db2.gz HJVYMAHLXJMLBX-UHFFFAOYSA-N 0 2 531.581 5.968 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 ZINC000101291299 554708647 /nfs/dbraw/zinc/70/86/47/554708647.db2.gz HJVYMAHLXJMLBX-UHFFFAOYSA-N 0 2 531.581 5.968 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101292848 554709469 /nfs/dbraw/zinc/70/94/69/554709469.db2.gz FZGXEXVSKDRDTN-RPWUZVMVSA-N 0 2 555.006 5.805 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1OC ZINC000101293132 554709871 /nfs/dbraw/zinc/70/98/71/554709871.db2.gz IPXIODQXOAPILR-JYFHCDHNSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101294191 554710648 /nfs/dbraw/zinc/71/06/48/554710648.db2.gz IXAOOXUVRFAYGP-JWQCQUIFSA-N 0 2 567.498 6.488 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101294185 554710663 /nfs/dbraw/zinc/71/06/63/554710663.db2.gz IXAOOXUVRFAYGP-DQEYMECFSA-N 0 2 567.498 6.488 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000101294722 554711519 /nfs/dbraw/zinc/71/15/19/554711519.db2.gz LTPDFAAPIOOMGI-IZZNHLLZSA-N 0 2 544.702 5.903 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc(OC)c1 ZINC000101295423 554712007 /nfs/dbraw/zinc/71/20/07/554712007.db2.gz BGIWRPRSZRIGDV-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)cc1Cl ZINC000101295466 554712328 /nfs/dbraw/zinc/71/23/28/554712328.db2.gz YGZSWJJNARQUML-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc2c(c1)C(C)=C[C@@H]1N2[C@H](C(=O)c2cccs2)C(=C(O)c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000101359301 554741492 /nfs/dbraw/zinc/74/14/92/554741492.db2.gz CKXIUWLCPFUSTG-OVDFTCDZSA-N 0 2 536.678 6.364 50 0 KKAALN COc1ccc2[nH]c(C)c(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)c2c1 ZINC000101380785 554748107 /nfs/dbraw/zinc/74/81/07/554748107.db2.gz LYHYBPGPHQUBOQ-OCEACIFDSA-N 0 2 607.892 5.727 50 0 KKAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1ccccc1C(F)(F)F)Nc1ccccc1 ZINC000101382466 554748775 /nfs/dbraw/zinc/74/87/75/554748775.db2.gz NBEAXBGAYDGPMU-MRCUWXFGSA-N 0 2 514.891 5.055 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405183 554761497 /nfs/dbraw/zinc/76/14/97/554761497.db2.gz QBDMHMJKQFIHOT-UHFFFAOYSA-N 0 2 532.975 6.736 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)c3cccc(Br)c3)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405198 554761508 /nfs/dbraw/zinc/76/15/08/554761508.db2.gz OCIKBRFHPZMRCD-UHFFFAOYSA-N 0 2 528.859 6.724 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OCc1ccc(C)cc1 ZINC000101461034 554778481 /nfs/dbraw/zinc/77/84/81/554778481.db2.gz PSMGSWCJZMXIOW-UHFFFAOYSA-N 0 2 586.692 7.162 50 0 KKAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccccc1Cl)CC(c1ccc(Cl)cc1)=N2)c1ccc(Cl)cc1 ZINC000101531211 554794767 /nfs/dbraw/zinc/79/47/67/554794767.db2.gz VUAXAHTYNAHXTP-NRFANRHFSA-N 0 2 532.840 6.095 50 0 KKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534519 554795421 /nfs/dbraw/zinc/79/54/21/554795421.db2.gz DEWHZKYFQSFFFT-ILBGXUMGSA-N 0 2 506.940 5.989 50 0 KKAALN CC(C)Oc1ccc(CN2C(=O)c3c(-n4cccc4)c4cc(F)ccc4n3C[C@@]2(C)C(=O)NC2CCCCCC2)cc1 ZINC000101579432 554799787 /nfs/dbraw/zinc/79/97/87/554799787.db2.gz JFXSBCJTCQORPW-UMSFTDKQSA-N 0 2 570.709 6.612 50 0 KKAALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1ccc(Cl)cc1Cl ZINC000101638006 554813924 /nfs/dbraw/zinc/81/39/24/554813924.db2.gz AJKOFWAIJCKAGC-UKILVPOCSA-N 0 2 574.295 7.671 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)C4c2ccco2)cc1OC ZINC000101671379 554824906 /nfs/dbraw/zinc/82/49/06/554824906.db2.gz QYSMGRNYOSBSSE-RUZDIDTESA-N 0 2 554.994 5.759 50 0 KKAALN COc1ccc(Cc2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccc(Cl)cc2)[C@H]4c2ccco2)cc1OC ZINC000101671379 554824909 /nfs/dbraw/zinc/82/49/09/554824909.db2.gz QYSMGRNYOSBSSE-RUZDIDTESA-N 0 2 554.994 5.759 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4OC)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969438 554855002 /nfs/dbraw/zinc/85/50/02/554855002.db2.gz PDHYTTLTUYPLOP-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101969520 554855340 /nfs/dbraw/zinc/85/53/40/554855340.db2.gz DYJCJNKNADSXFE-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969574 554855343 /nfs/dbraw/zinc/85/53/43/554855343.db2.gz ZNCUKPAKIUWSAC-DQEYMECFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3F)=NC2=O)cc1 ZINC000101969656 554855372 /nfs/dbraw/zinc/85/53/72/554855372.db2.gz KQVXJPIFWLDAKN-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969783 554855671 /nfs/dbraw/zinc/85/56/71/554855671.db2.gz UFFRIQSKMCZCFW-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101969774 554855683 /nfs/dbraw/zinc/85/56/83/554855683.db2.gz ZBWBWUSFEDEYRN-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969750 554855698 /nfs/dbraw/zinc/85/56/98/554855698.db2.gz MEXXTCVXAHWIGC-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969846 554855839 /nfs/dbraw/zinc/85/58/39/554855839.db2.gz XRUYBOCNLRRRKL-ZEQRLZLVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969820 554855847 /nfs/dbraw/zinc/85/58/47/554855847.db2.gz GPQQKHLBLRXODM-JWQCQUIFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101969891 554855856 /nfs/dbraw/zinc/85/58/56/554855856.db2.gz ZHAKMGNDXCJQMS-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000101969987 554856244 /nfs/dbraw/zinc/85/62/44/554856244.db2.gz SAEQXDNGNCNBBQ-SXOMAYOGSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101970156 554856456 /nfs/dbraw/zinc/85/64/56/554856456.db2.gz SCHWHVQLZZVHIK-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101970059 554856477 /nfs/dbraw/zinc/85/64/77/554856477.db2.gz UXXVIPYFAAZONH-UIOOFZCWSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@H]2c2ccc(Cl)cc2)=NC1=O ZINC000101970198 554856797 /nfs/dbraw/zinc/85/67/97/554856797.db2.gz TVRCJLOOMDUYMD-UPVQGACJSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970221 554856900 /nfs/dbraw/zinc/85/69/00/554856900.db2.gz VAJWDAYRXLRPPL-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101970225 554856916 /nfs/dbraw/zinc/85/69/16/554856916.db2.gz VAJWDAYRXLRPPL-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1C ZINC000101970409 554857117 /nfs/dbraw/zinc/85/71/17/554857117.db2.gz MHEGWZIVQWGGHK-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O ZINC000101970453 554857175 /nfs/dbraw/zinc/85/71/75/554857175.db2.gz WNZUHSUPILMKCA-ISKFKSNPSA-N 0 2 537.016 5.666 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970658 554857489 /nfs/dbraw/zinc/85/74/89/554857489.db2.gz VVIRWRCIEQOSDZ-GOTSBHOMSA-N 0 2 524.980 5.796 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970615 554857519 /nfs/dbraw/zinc/85/75/19/554857519.db2.gz ZNHLXQHXHHBMFC-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970551 554857577 /nfs/dbraw/zinc/85/75/77/554857577.db2.gz HTGBTXCGPOYUGU-IZZNHLLZSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000101970564 554857608 /nfs/dbraw/zinc/85/76/08/554857608.db2.gz HTGBTXCGPOYUGU-FTJBHMTQSA-N 0 2 530.625 5.629 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970677 554857638 /nfs/dbraw/zinc/85/76/38/554857638.db2.gz VVIRWRCIEQOSDZ-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000101970692 554857660 /nfs/dbraw/zinc/85/76/60/554857660.db2.gz DETMRDDZLJAFTE-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101970586 554857750 /nfs/dbraw/zinc/85/77/50/554857750.db2.gz CERRIMQBTNOZEG-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(C)c3)S2)cc1 ZINC000101970776 554857987 /nfs/dbraw/zinc/85/79/87/554857987.db2.gz FVHJDBCQMOOJIU-IZZNHLLZSA-N 0 2 547.080 6.143 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@H](c3ccc(C)cc3)C2)c1 ZINC000101970915 554858260 /nfs/dbraw/zinc/85/82/60/554858260.db2.gz JIGNNDKZQCLNME-AHWVRZQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3F)S2)cc1 ZINC000101970879 554858363 /nfs/dbraw/zinc/85/83/63/554858363.db2.gz ZSOBBXBAIMVJPK-DNQXCXABSA-N 0 2 537.016 5.666 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000101970895 554858410 /nfs/dbraw/zinc/85/84/10/554858410.db2.gz MJJOVMOOBUGYJL-DNQXCXABSA-N 0 2 547.478 5.935 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970956 554858516 /nfs/dbraw/zinc/85/85/16/554858516.db2.gz SUMRMHUYBBBBGY-RSXGOPAZSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)c1 ZINC000101971069 554858632 /nfs/dbraw/zinc/85/86/32/554858632.db2.gz SYPNORSLCICOSW-ILBGXUMGSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc(OC)c1 ZINC000101971159 554858919 /nfs/dbraw/zinc/85/89/19/554858919.db2.gz AVUJQYGRMVABTB-RRPNLBNLSA-N 0 2 542.661 5.499 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)c1 ZINC000101971285 554858965 /nfs/dbraw/zinc/85/89/65/554858965.db2.gz NYDXUDWSHSCWBW-JWQCQUIFSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971313 554859155 /nfs/dbraw/zinc/85/91/55/554859155.db2.gz AULHRZZRUBSYPH-IZZNHLLZSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971309 554859240 /nfs/dbraw/zinc/85/92/40/554859240.db2.gz AULHRZZRUBSYPH-FTJBHMTQSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101971317 554859271 /nfs/dbraw/zinc/85/92/71/554859271.db2.gz AULHRZZRUBSYPH-CLJLJLNGSA-N 0 2 531.081 6.443 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101971412 554859298 /nfs/dbraw/zinc/85/92/98/554859298.db2.gz NKJJVHHGTYEZFD-RPBOFIJWSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971618 554859604 /nfs/dbraw/zinc/85/96/04/554859604.db2.gz NXGYMETXPDHCEA-CLJLJLNGSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971610 554859609 /nfs/dbraw/zinc/85/96/09/554859609.db2.gz NXGYMETXPDHCEA-FTJBHMTQSA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101971603 554859644 /nfs/dbraw/zinc/85/96/44/554859644.db2.gz NXGYMETXPDHCEA-UIOOFZCWSA-N 0 2 528.634 5.190 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101972120 554860089 /nfs/dbraw/zinc/86/00/89/554860089.db2.gz NBLVUHBTXJKVQZ-IZZNHLLZSA-N 0 2 531.081 6.389 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972320 554860298 /nfs/dbraw/zinc/86/02/98/554860298.db2.gz CHOQWVILCDAQMJ-SVBPBHIXSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000101972630 554860566 /nfs/dbraw/zinc/86/05/66/554860566.db2.gz SOUVLAYRZCYUOU-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972469 554860708 /nfs/dbraw/zinc/86/07/08/554860708.db2.gz GWNNUHUHDXVZIW-UIOOFZCWSA-N 0 2 547.080 6.143 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000101972922 554861305 /nfs/dbraw/zinc/86/13/05/554861305.db2.gz OOFDGLONQKMQMH-CLJLJLNGSA-N 0 2 530.625 5.711 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972842 554861327 /nfs/dbraw/zinc/86/13/27/554861327.db2.gz COEUBSGLPNJJLL-ZEQRLZLVSA-N 0 2 539.007 6.105 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(OC)c3)=NC2=O)cc1 ZINC000101973158 554861571 /nfs/dbraw/zinc/86/15/71/554861571.db2.gz RPQQMJOTYWJDCC-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(C)c3)S2)cc1 ZINC000101973110 554861673 /nfs/dbraw/zinc/86/16/73/554861673.db2.gz UDEGBRZOSDWXSA-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O)Nc1ccc(F)c(F)c1 ZINC000101972986 554861717 /nfs/dbraw/zinc/86/17/17/554861717.db2.gz DXUOVWNBCLQVNN-PKTZIBPZSA-N 0 2 542.970 5.935 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)c1 ZINC000101973280 554861961 /nfs/dbraw/zinc/86/19/61/554861961.db2.gz IMUZEJHIUHOSQC-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101973341 554862312 /nfs/dbraw/zinc/86/23/12/554862312.db2.gz ZPWNBXUPACDXMT-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c(OCC)c1 ZINC000101979006 554863417 /nfs/dbraw/zinc/86/34/17/554863417.db2.gz AIRZTIOZDCBKIA-UHFFFAOYSA-N 0 2 524.621 6.064 50 0 KKAALN CCC(C)(C)[C@H]1CCc2c(sc3c2C(=O)N[C@@H](c2c(Br)cc(Br)c(O)c2Br)N3)C1 ZINC000102091950 554877897 /nfs/dbraw/zinc/87/78/97/554877897.db2.gz XLWCHVBAZFNCPR-NIVTXAMTSA-N 0 2 607.206 7.711 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(Cc3ccccc3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000102426668 554926007 /nfs/dbraw/zinc/92/60/07/554926007.db2.gz FCEMBOCIOQTPHS-UHFFFAOYSA-N 0 2 618.740 6.728 50 0 KKAALN C[C@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000102436053 554928072 /nfs/dbraw/zinc/92/80/72/554928072.db2.gz VLAVCHFWXSODOZ-HXUWFJFHSA-N 0 2 603.125 6.481 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000102438062 554929022 /nfs/dbraw/zinc/92/90/22/554929022.db2.gz CVSFUPNKWMILJX-OAQYLSRUSA-N 0 2 617.152 6.789 50 0 KKAALN CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)[C@H](CC)CCCC)c1 ZINC000102641042 554990697 /nfs/dbraw/zinc/99/06/97/554990697.db2.gz SGJSIHJJFVCLIJ-IPBJYNAHSA-N 0 2 516.726 8.874 50 0 KKAALN CCCCOc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)[C@H](CC)CCCC)c1 ZINC000102641042 554990700 /nfs/dbraw/zinc/99/07/00/554990700.db2.gz SGJSIHJJFVCLIJ-IPBJYNAHSA-N 0 2 516.726 8.874 50 0 KKAALN CCCCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)[C@@H](CC)CCCC)c1 ZINC000102641048 554990776 /nfs/dbraw/zinc/99/07/76/554990776.db2.gz SGJSIHJJFVCLIJ-GTYOFVGBSA-N 0 2 516.726 8.874 50 0 KKAALN CCCCOc1cccc([C@@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)[C@@H](CC)CCCC)c1 ZINC000102641048 554990778 /nfs/dbraw/zinc/99/07/78/554990778.db2.gz SGJSIHJJFVCLIJ-GTYOFVGBSA-N 0 2 516.726 8.874 50 0 KKAALN COc1cc(Cl)c(C(c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)c2c(C)[nH]n(-c3ccc(F)cc3)c2=O)cc1OC ZINC000102754554 555046337 /nfs/dbraw/zinc/04/63/37/555046337.db2.gz XUHMZHWVWXAJTL-MHZLTWQESA-N 0 2 566.992 5.803 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)c(Cl)c4)S3)[C@@H](c3ccccc3Cl)C2)cc1 ZINC000102810356 555074443 /nfs/dbraw/zinc/07/44/43/555074443.db2.gz BNVWSFZPBRAMKV-RPWUZVMVSA-N 0 2 555.462 6.619 50 0 KKAALN COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc4c(C)nn(-c5ccc(F)cc5)c4s3)ccc2N2CCOCC2)cc1 ZINC000102977542 555186795 /nfs/dbraw/zinc/18/67/95/555186795.db2.gz QNXPLZQUXYVDCR-UHFFFAOYSA-N 0 2 621.716 5.433 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)O[C@@H](C)C(=O)Nc3cccc(Cl)c3)ccc2OC)cc1Cl ZINC000103133613 555303239 /nfs/dbraw/zinc/30/32/39/555303239.db2.gz BBUUCOGOSACGQU-AWEZNQCLSA-N 0 2 583.446 5.004 50 0 KKAALN COc1ccc(C(c2ccccc2)(c2ccccc2)n2c[nH+]c(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)[O-])c2)cc1 ZINC000150339634 571457507 /nfs/dbraw/zinc/45/75/07/571457507.db2.gz RWXYQHDPFNGLFW-LHEWISCISA-N 0 2 649.747 7.266 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391742 571474044 /nfs/dbraw/zinc/47/40/44/571474044.db2.gz JZXJUNKRPXRMJV-VTIYRKAUSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391742 571474046 /nfs/dbraw/zinc/47/40/46/571474046.db2.gz JZXJUNKRPXRMJV-VTIYRKAUSA-N 0 2 760.942 7.481 50 0 KKAALN Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n([C@H](C)c3ccccc3)c2NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000150419644 571487170 /nfs/dbraw/zinc/48/71/70/571487170.db2.gz KIRKUGCORYEVTA-XMMPIXPASA-N 0 2 632.767 7.289 50 0 KKAALN COc1ccc(C(=O)[C@@H]2[C@H](C(=O)OC(c3ccccc3)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)cc1 ZINC000150425039 571489524 /nfs/dbraw/zinc/48/95/24/571489524.db2.gz AWXCJJFOEIFUIY-IBHRRMRLSA-N 0 2 632.716 7.001 50 0 KKAALN COCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccc(Br)cc1 ZINC000150427990 571491939 /nfs/dbraw/zinc/49/19/39/571491939.db2.gz CCOKPGDHXUBFGO-UHFFFAOYSA-N 0 2 629.558 5.326 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(Cl)cc1Cl ZINC000150436611 571496240 /nfs/dbraw/zinc/49/62/40/571496240.db2.gz PPGNONMEQRMMFH-UHFFFAOYSA-N 0 2 655.538 7.801 50 0 KKAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1ccc(Cl)c(Cl)c1 ZINC000150436362 571496271 /nfs/dbraw/zinc/49/62/71/571496271.db2.gz XZMFIUONDMQNNF-UHFFFAOYSA-N 0 2 655.538 7.801 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[NH+]1CCCC1 ZINC000150450137 571502361 /nfs/dbraw/zinc/50/23/61/571502361.db2.gz LLXQTLGUKJHWRN-RUZDIDTESA-N 0 2 710.665 6.645 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150451625 571502926 /nfs/dbraw/zinc/50/29/26/571502926.db2.gz KEBIBSSDDGZMSF-BVRKHOPBSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150451625 571502929 /nfs/dbraw/zinc/50/29/29/571502929.db2.gz KEBIBSSDDGZMSF-BVRKHOPBSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[NH+]1CCCC1 ZINC000150454810 571504158 /nfs/dbraw/zinc/50/41/58/571504158.db2.gz LGAZTOLXMSIJNA-VWLOTQADSA-N 0 2 710.665 5.858 50 0 KKAALN COc1ccc([C@@H](c2c(=O)[nH]c(=S)n(-c3cccc(Cl)c3)c2O)c2c([O-])[nH]c(=S)n(-c3cccc(Cl)c3)c2=O)cc1C[NH+]1CCCC1 ZINC000150454814 571504239 /nfs/dbraw/zinc/50/42/39/571504239.db2.gz LGAZTOLXMSIJNA-RUZDIDTESA-N 0 2 710.665 5.858 50 0 KKAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2c(C)cc(C)c(S(=O)(=O)Nc3cccc(S(=O)(=O)Nc4ccccc4OC)c3)c2C)c1 ZINC000150472651 571509915 /nfs/dbraw/zinc/50/99/15/571509915.db2.gz ABOBZHRGTZLVOM-UHFFFAOYSA-N 0 2 800.959 5.832 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661197 571527360 /nfs/dbraw/zinc/52/73/60/571527360.db2.gz JZXJUNKRPXRMJV-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3cccc(C)c3)c2=O)c2c(=O)[nH]c(=S)n(-c3cccc(C)c3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661197 571527361 /nfs/dbraw/zinc/52/73/61/571527361.db2.gz JZXJUNKRPXRMJV-WEZIJMHWSA-N 0 2 760.942 7.481 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc3)c(=O)c2cc1OCC ZINC000334158862 572153475 /nfs/dbraw/zinc/15/34/75/572153475.db2.gz ZAAVXIMSLIQOMW-NJNPRVFISA-N 0 2 509.672 5.085 50 0 KKAALN O=C(c1cccs1)[C@@H]1C(=C(O)c2ccccc2Cl)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000245240457 572214144 /nfs/dbraw/zinc/21/41/44/572214144.db2.gz TZKKNIYAEZJSNX-BYBRNZAOSA-N 0 2 537.040 6.258 50 0 KKAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(Cl)cc1Cl ZINC000245253785 572221462 /nfs/dbraw/zinc/22/14/62/572221462.db2.gz QAOLENUWZVRXDD-LNWKWYTESA-N 0 2 505.405 6.155 50 0 KKAALN COc1cccc(C(=O)[C@@H]2C(=C(O)c3ccncc3)[C@@]3(C(=O)Nc4ccccc43)[C@H]3C=C(C)c4ccccc4N32)c1 ZINC000245310797 572228587 /nfs/dbraw/zinc/22/85/87/572228587.db2.gz KSEFCHOPRDBGJY-HPNWTYDNSA-N 0 2 541.607 5.336 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000245326445 572232444 /nfs/dbraw/zinc/23/24/44/572232444.db2.gz KEBIBSSDDGZMSF-SMCANUKXSA-N 0 2 801.778 8.171 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(Cl)cc3)c2=O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000245326445 572232447 /nfs/dbraw/zinc/23/24/47/572232447.db2.gz KEBIBSSDDGZMSF-SMCANUKXSA-N 0 2 801.778 8.171 50 0 KKAALN O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253403668 572285731 /nfs/dbraw/zinc/28/57/31/572285731.db2.gz HHRDZJBMHZDDFF-FQEVSTJZSA-N 0 2 513.546 5.134 50 0 KKAALN O=C(C[C@@H](c1ccc2c(c1)OCO2)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253403668 572285732 /nfs/dbraw/zinc/28/57/32/572285732.db2.gz HHRDZJBMHZDDFF-FQEVSTJZSA-N 0 2 513.546 5.134 50 0 KKAALN O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253405448 572286312 /nfs/dbraw/zinc/28/63/12/572286312.db2.gz IHAXXEBRVKASDS-QHCPKHFHSA-N 0 2 523.585 5.833 50 0 KKAALN O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253405448 572286314 /nfs/dbraw/zinc/28/63/14/572286314.db2.gz IHAXXEBRVKASDS-QHCPKHFHSA-N 0 2 523.585 5.833 50 0 KKAALN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)c(=O)c2c1 ZINC000253406659 572286478 /nfs/dbraw/zinc/28/64/78/572286478.db2.gz JCCKJZNRNFDHDV-INIZCTEOSA-N 0 2 516.889 5.375 50 0 KKAALN O=C1C[C@H](c2ccccc2OCc2ccccn2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412640 572288100 /nfs/dbraw/zinc/28/81/00/572288100.db2.gz RPGGGJSIMJHOAB-OAQYLSRUSA-N 0 2 525.944 6.234 50 0 KKAALN COc1cc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)ccc1OCCc1ccc2c(c1)CCO2 ZINC000253414104 572288704 /nfs/dbraw/zinc/28/87/04/572288704.db2.gz WMJRKISVVNRLOO-RUZDIDTESA-N 0 2 536.580 5.629 50 0 KKAALN O=C(/C=C/c1ccc(Cl)cc1Cl)Nc1cc(S(=O)(=O)N(C(=O)/C=C\c2ccc(Cl)cc2Cl)c2cccc(Cl)c2)ccc1Cl ZINC000150647002 1071176482 /nfs/dbraw/zinc/17/64/82/1071176482.db2.gz NKVKBDIDBRZLEO-FVPAAFGUSA-N 0 2 715.269 9.694 50 0 KKAALN O=C(Nc1ccc(NC(=O)/C(=C\c2ccc(OC(F)F)cc2)c2ccccc2)cc1)/C(=C/c1ccc(OC(F)F)cc1)c1ccccc1 ZINC000150647316 1071176507 /nfs/dbraw/zinc/17/65/07/1071176507.db2.gz DVKYMYSOTMLKBI-HUMGCQOQSA-N 0 2 652.644 9.248 50 0 KKAALN CCOc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(Cl)cc2)cc(Br)c1O ZINC000254843845 1072884310 /nfs/dbraw/zinc/88/43/10/1072884310.db2.gz RXJYRBCHVLFRST-UHFFFAOYSA-N 0 2 569.821 5.362 50 0 KKAALN COc1cc(Nc2nc3cc(C)ccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1NC(=O)C(C)C ZINC000000660907 551515971 /nfs/dbraw/zinc/51/59/71/551515971.db2.gz WSFKTNNXRYBGIT-UHFFFAOYSA-N 0 2 540.045 5.739 50 0 KKAALN COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cnc5ccccc5n4)cc3)c3ccccc3n2)cc1 ZINC000000668946 551518474 /nfs/dbraw/zinc/51/84/74/551518474.db2.gz GXYPOUKFGQCYAD-UHFFFAOYSA-N 0 2 561.623 5.907 50 0 KKAALN O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1ccc(Cl)cc1)c1ccc(Br)o1 ZINC000000671502 551519496 /nfs/dbraw/zinc/51/94/96/551519496.db2.gz SJISJSSOHYAFJL-QGZVFWFLSA-N 0 2 525.584 5.370 50 0 KKAALN FC(F)(F)Oc1ccc(Nc2nc(Nc3nc(-c4ccccc4)cs3)nc(N3CCOCC3)n2)cc1 ZINC000000718696 551535556 /nfs/dbraw/zinc/53/55/56/551535556.db2.gz JORGRBYRMUSDBV-UHFFFAOYSA-N 0 2 515.521 5.218 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc(-c2ccccc2Cl)nc2ccccc21 ZINC000000995684 551594210 /nfs/dbraw/zinc/59/42/10/551594210.db2.gz CRRSMOUXKQJZPV-UHFFFAOYSA-N 0 2 521.023 6.065 50 0 KKAALN Cc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)c3ccccc3n2)o1 ZINC000000994994 551594260 /nfs/dbraw/zinc/59/42/60/551594260.db2.gz RAPCUANZXCJAGW-UHFFFAOYSA-N 0 2 513.579 5.263 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2I)cc1 ZINC000001088546 551607032 /nfs/dbraw/zinc/60/70/32/551607032.db2.gz DENXAPXZNYNBCP-UHFFFAOYSA-N 0 2 516.364 5.087 50 0 KKAALN O=C(Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1)c1cc(Br)cc(Br)c1O ZINC000001817204 551707891 /nfs/dbraw/zinc/70/78/91/551707891.db2.gz ORWIEYZGGYAKKI-UHFFFAOYSA-N 0 2 582.075 8.422 50 0 KKAALN CCCCOCCCn1c2nc3ccccc3nc2c(S(=O)(=O)c2ccc(C)cc2)c1NS(=O)(=O)c1ccccc1 ZINC000001837926 551712919 /nfs/dbraw/zinc/71/29/19/551712919.db2.gz KXRDPUYHZCINAQ-UHFFFAOYSA-N 0 2 592.743 5.733 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2c(S(=O)(=O)c3ccc(C)cc3)c3nc4ccccc4nc3n2-c2cc(C)cc(C)c2)cc1 ZINC000001839271 551713579 /nfs/dbraw/zinc/71/35/79/551713579.db2.gz UAOYZBKGLZZIIU-UHFFFAOYSA-N 0 2 596.734 6.441 50 0 KKAALN O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)cc(Br)c1O ZINC000002023754 551736254 /nfs/dbraw/zinc/73/62/54/551736254.db2.gz XUEXKLQUXRIRAG-UHFFFAOYSA-N 0 2 507.022 6.207 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2Br)cc1 ZINC000002280030 551806078 /nfs/dbraw/zinc/80/60/78/551806078.db2.gz ITFRDFBCXXLZIJ-UHFFFAOYSA-N 0 2 526.416 5.204 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1cnn2c1nc(C1CC1)cc2C(F)F)CC[C@@H](C(C)(C)C)C3 ZINC000002778139 552187704 /nfs/dbraw/zinc/18/77/04/552187704.db2.gz BABPFUVAJZSZIE-CQSZACIVSA-N 0 2 526.613 5.159 50 0 KKAALN Cc1nc2sc3c(c2c(=O)n1NC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)o1)CC[C@@H](C(C)(C)C)C3 ZINC000002786392 552190713 /nfs/dbraw/zinc/19/07/13/552190713.db2.gz IZPGBHIRNRJUSV-CYBMUJFWSA-N 0 2 563.573 6.030 50 0 KKAALN CCCCSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000002917252 552217931 /nfs/dbraw/zinc/21/79/31/552217931.db2.gz RKSISEWSJBPOGJ-SFHVURJKSA-N 0 2 538.265 6.165 50 0 KKAALN O=C(Nc1ccc(I)cc1)c1ccc(OC(=S)Nc2ccc3ccccc3c2)cc1 ZINC000003112296 552289567 /nfs/dbraw/zinc/28/95/67/552289567.db2.gz KAVUBJOVLZJCPP-UHFFFAOYSA-N 0 2 524.383 6.473 50 0 KKAALN CCn1c2ccccc2c2cc(Nc3nc4ccccc4nc3NS(=O)(=O)c3ccc(C)cc3)ccc21 ZINC000003169279 552298854 /nfs/dbraw/zinc/29/88/54/552298854.db2.gz IOVLOPRAQCVWRH-UHFFFAOYSA-N 0 2 507.619 6.610 50 0 KKAALN CC(=O)Nc1c(Cl)cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(C)cc2)cc1Cl ZINC000003267865 552330466 /nfs/dbraw/zinc/33/04/66/552330466.db2.gz XAURLPWKKTWMRZ-UHFFFAOYSA-N 0 2 516.410 5.748 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4Cl)nc4ccccc43)cc2)no1 ZINC000003287248 552338091 /nfs/dbraw/zinc/33/80/91/552338091.db2.gz LVIARRMVVCWSRB-UHFFFAOYSA-N 0 2 518.982 5.905 50 0 KKAALN Cc1ccc(-n2c(SCC(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)nnc2-c2ccccc2)cc1 ZINC000003323447 552356346 /nfs/dbraw/zinc/35/63/46/552356346.db2.gz FGHBTUSASXPGGH-UHFFFAOYSA-N 0 2 585.715 5.181 50 0 KKAALN CCOC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(F)cc1C ZINC000003328228 552357905 /nfs/dbraw/zinc/35/79/05/552357905.db2.gz QAMNKPHAHYOTHP-UHFFFAOYSA-N 0 2 514.604 5.477 50 0 KKAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1SCc1cc(Cl)cc2c1OCOC2 ZINC000003355878 552369042 /nfs/dbraw/zinc/36/90/42/552369042.db2.gz RWGZZDUNIHOBKL-UHFFFAOYSA-N 0 2 514.028 5.551 50 0 KKAALN COc1ccc(C(c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)c2c(C)[nH]n(-c3nc(-c4ccccc4O)cs3)c2=O)cc1 ZINC000004180063 552446674 /nfs/dbraw/zinc/44/66/74/552446674.db2.gz DKOYVTHVJRXLFL-UHFFFAOYSA-N 0 2 664.769 6.933 50 0 KKAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1cccc(Oc2ccccc2)c1 ZINC000004647490 552470798 /nfs/dbraw/zinc/47/07/98/552470798.db2.gz PLYUSYNGZYNFOH-KRWDZBQOSA-N 0 2 557.049 6.179 50 0 KKAALN C[C@H](c1ccccc1)n1c2nc3ccccc3nc2c(S(=O)(=O)c2ccccc2)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000006023819 552520621 /nfs/dbraw/zinc/52/06/21/552520621.db2.gz JWQSSXFMBCNCBX-HXUWFJFHSA-N 0 2 586.670 5.967 50 0 KKAALN O=C(Nc1ccc(Cl)cc1C(F)(F)F)[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000006144367 552546354 /nfs/dbraw/zinc/54/63/54/552546354.db2.gz SXRHVSIKFFWCFA-HSZRJFAPSA-N 0 2 595.020 6.758 50 0 KKAALN O=C(C[C@H](NC(=O)c1ccccc1Cl)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006260459 552575577 /nfs/dbraw/zinc/57/55/77/552575577.db2.gz CJJPTIUEDINQSC-QFIPXVFZSA-N 0 2 541.054 5.097 50 0 KKAALN Cc1ccc(-n2c(O)c([C@@H]3c4ccccc4O[C@H]4[C@@H]3C(=O)N(c3ccc(C)cc3)C(=S)N4c3ccc(C)cc3)c(=O)n(-c3ccc(C)cc3)c2=S)cc1 ZINC000008437585 553031779 /nfs/dbraw/zinc/03/17/79/553031779.db2.gz GTLYIJILWSWQNP-GVEFVGOPSA-N 0 2 736.919 8.158 50 0 KKAALN Cc1ccccc1-n1c(O)c([C@H](CC(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2C)c1=S ZINC000008437597 553031970 /nfs/dbraw/zinc/03/19/70/553031970.db2.gz KNEBXEYAJYAASY-AREMUKBSSA-N 0 2 532.665 6.641 50 0 KKAALN Cc1ccccc1-n1c(O)c([C@@H](CC(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2C)c1=S ZINC000008437595 553031984 /nfs/dbraw/zinc/03/19/84/553031984.db2.gz KNEBXEYAJYAASY-SANMLTNESA-N 0 2 532.665 6.641 50 0 KKAALN O=C(C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Br)cc1 ZINC000008439945 553036299 /nfs/dbraw/zinc/03/62/99/553036299.db2.gz XVXHPJCEBGEEKA-FQEVSTJZSA-N 0 2 547.283 6.159 50 0 KKAALN Oc1c(Br)cc(Br)c([C@@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)c1Br ZINC000008452804 553064711 /nfs/dbraw/zinc/06/47/11/553064711.db2.gz MHZILLYRURMRRT-OAQYLSRUSA-N 0 2 685.623 7.981 50 0 KKAALN CCOC(=O)c1c(CSCc2ccccc2)n(C)c2cc(I)c(O)c(Br)c21 ZINC000008453837 553067085 /nfs/dbraw/zinc/06/70/85/553067085.db2.gz JCLCZJQUJBHYHI-UHFFFAOYSA-N 0 2 560.251 5.861 50 0 KKAALN S=C(Nc1ccccc1SCc1nc(-c2ccc(Cl)cc2)no1)Nc1cc(Cl)ccc1Cl ZINC000008629720 553105027 /nfs/dbraw/zinc/10/50/27/553105027.db2.gz SCXLZXQPDKLNLH-UHFFFAOYSA-N 0 2 521.882 7.798 50 0 KKAALN CC(=O)c1cccc(NC(=O)[C@@H](OC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c2ccccc2)c1 ZINC000008686560 553115574 /nfs/dbraw/zinc/11/55/74/553115574.db2.gz NXMSBWZPDMYQRQ-VWLOTQADSA-N 0 2 534.615 5.288 50 0 KKAALN CCOc1ccccc1NC(=O)[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cccs1)c1ccccc1 ZINC000008686554 553115620 /nfs/dbraw/zinc/11/56/20/553115620.db2.gz OMGALUNBQPTYIT-VWLOTQADSA-N 0 2 536.631 5.484 50 0 aggregator KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000009432153 553261297 /nfs/dbraw/zinc/26/12/97/553261297.db2.gz XLHUGCIKYZNQDF-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1cccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(F)c3)S2)c1 ZINC000009432235 553261981 /nfs/dbraw/zinc/26/19/81/553261981.db2.gz ACJGLYFWHOCXCI-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000009432282 553262509 /nfs/dbraw/zinc/26/25/09/553262509.db2.gz YSSRFQWHBWHQNR-RPBOFIJWSA-N 0 2 518.589 5.760 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000009432294 553262543 /nfs/dbraw/zinc/26/25/43/553262543.db2.gz LVWKWKAJSMWLEI-FTJBHMTQSA-N 0 2 514.626 5.929 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@H]3c3cccc(C)c3)=NC2=O)cc1 ZINC000009432314 553262678 /nfs/dbraw/zinc/26/26/78/553262678.db2.gz ALPAYZTXJCMBRV-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(C)c4)S3)[C@H](c3ccccc3Cl)C2)cc1 ZINC000009597361 553283751 /nfs/dbraw/zinc/28/37/51/553283751.db2.gz NKDZKOJRVYSLCJ-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccccc4)c3[C@H]2c2cccc(Br)c2)cc1 ZINC000009679257 553295967 /nfs/dbraw/zinc/29/59/67/553295967.db2.gz RKFUHMJMSPXZRC-XMMPIXPASA-N 0 2 502.368 5.766 50 0 KKAALN COc1ccc([C@H]2c3c([nH]nc3-c3ccc(Br)cc3)C(=O)N2c2ccc(C)cc2)c(OC)c1 ZINC000009679184 553296027 /nfs/dbraw/zinc/29/60/27/553296027.db2.gz VZVXMKJGEDDMGM-VWLOTQADSA-N 0 2 504.384 5.915 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000009679438 553296286 /nfs/dbraw/zinc/29/62/86/553296286.db2.gz VCAGZWLAFITYBJ-HHHXNRCGSA-N 0 2 513.550 5.116 50 0 KKAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@@H]2c2ccccc2Cl)cc1 ZINC000009679394 553296330 /nfs/dbraw/zinc/29/63/30/553296330.db2.gz QYNVEBKWLXRNIM-SANMLTNESA-N 0 2 501.970 6.055 50 0 KKAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(Cl)c1OCc1ccc(F)cc1 ZINC000009891863 553314369 /nfs/dbraw/zinc/31/43/69/553314369.db2.gz HQKLLKIOGKDJMG-UHFFFAOYSA-N 0 2 514.981 5.604 50 0 KKAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Oc2ccc3ccccc3c2Cl)c(Cl)c1 ZINC000010013842 553326271 /nfs/dbraw/zinc/32/62/71/553326271.db2.gz ORFQYWAXSONJNL-UHFFFAOYSA-N 0 2 508.404 6.588 50 0 KKAALN CCOc1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112505 553351421 /nfs/dbraw/zinc/35/14/21/553351421.db2.gz ODMCXHQDQXKRHT-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CCOc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112505 553351422 /nfs/dbraw/zinc/35/14/22/553351422.db2.gz ODMCXHQDQXKRHT-UHFFFAOYSA-N 0 2 507.637 5.347 50 0 KKAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)cc1 ZINC000012321509 553358282 /nfs/dbraw/zinc/35/82/82/553358282.db2.gz AVFDVQHWFRQITI-UHFFFAOYSA-N 0 2 501.490 5.151 50 0 KKAALN Cc1ccc(-c2csc3ncnc(NS(=O)(=O)c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)c23)cc1 ZINC000013140137 553454163 /nfs/dbraw/zinc/45/41/63/553454163.db2.gz ASGWUCROADEGEU-UHFFFAOYSA-N 0 2 515.704 6.935 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)[C@@H]4c2ccco2)cc1OC ZINC000013811700 553492705 /nfs/dbraw/zinc/49/27/05/553492705.db2.gz QWHVEMBVDHXOQP-QHCPKHFHSA-N 0 2 506.522 5.182 50 0 KKAALN COc1ccc(-c2nc3c4c(ncn3n2)Oc2c(c(C)nn2-c2ccccc2)C4c2ccco2)cc1OC ZINC000013811700 553492707 /nfs/dbraw/zinc/49/27/07/553492707.db2.gz QWHVEMBVDHXOQP-QHCPKHFHSA-N 0 2 506.522 5.182 50 0 KKAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCC[C@@H](C)C3)c(Cl)cc2Cl)cc1Cl ZINC000014361316 553514487 /nfs/dbraw/zinc/51/44/87/553514487.db2.gz OJAPEABSNWJRJS-GFCCVEGCSA-N 0 2 521.850 5.337 50 0 KKAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000015838074 553537651 /nfs/dbraw/zinc/53/76/51/553537651.db2.gz DOFBDAXAOSDSKY-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)Nc2ccc(C)c(Cl)c2)cc1 ZINC000015838074 553537653 /nfs/dbraw/zinc/53/76/53/553537653.db2.gz DOFBDAXAOSDSKY-UHFFFAOYSA-N 0 2 512.056 5.911 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccc(F)c(Cl)c1 ZINC000020134642 553592850 /nfs/dbraw/zinc/59/28/50/553592850.db2.gz VAEJEMKZFYBGCK-DHIUTWEWSA-N 0 2 506.990 5.657 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000020134985 553593174 /nfs/dbraw/zinc/59/31/74/553593174.db2.gz SHJASDJNRCZYIE-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020135125 553593195 /nfs/dbraw/zinc/59/31/95/553593195.db2.gz DHSXOTHNKPFALJ-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000020135561 553593412 /nfs/dbraw/zinc/59/34/12/553593412.db2.gz OSGHVCHTVZHCBR-DNQXCXABSA-N 0 2 521.017 5.965 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000020135319 553593461 /nfs/dbraw/zinc/59/34/61/553593461.db2.gz ZYTGUKVOUUUWPS-ZEQRLZLVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)[C@@H](c3cccc(Cl)c3)C2)cc1 ZINC000020490630 553661182 /nfs/dbraw/zinc/66/11/82/553661182.db2.gz ORMXBYKDBYQCEH-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000020490622 553661188 /nfs/dbraw/zinc/66/11/88/553661188.db2.gz WRPSQSXOMZCPMS-RPBOFIJWSA-N 0 2 516.598 5.321 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490594 553661236 /nfs/dbraw/zinc/66/12/36/553661236.db2.gz SFROHCJSYFUVCY-ZEQRLZLVSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490702 553661667 /nfs/dbraw/zinc/66/16/67/553661667.db2.gz BTEUHYGAXQQNFL-DNQXCXABSA-N 0 2 504.562 5.451 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490714 553661679 /nfs/dbraw/zinc/66/16/79/553661679.db2.gz SENQOYBAHGIOGU-BJKOFHAPSA-N 0 2 520.561 5.151 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000020490735 553661963 /nfs/dbraw/zinc/66/19/63/553661963.db2.gz LSHIPAVOHBIASB-DQEYMECFSA-N 0 2 518.589 5.760 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1cccc(F)c1 ZINC000020490727 553662085 /nfs/dbraw/zinc/66/20/85/553662085.db2.gz HSJWZLIWPHMEET-DHIUTWEWSA-N 0 2 508.525 5.282 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000020490823 553662403 /nfs/dbraw/zinc/66/24/03/553662403.db2.gz YBIRRHGVVMGIIA-JWQCQUIFSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020490819 553662491 /nfs/dbraw/zinc/66/24/91/553662491.db2.gz SEPSGLHSFPZEHY-IZZNHLLZSA-N 0 2 512.635 5.490 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1 ZINC000020490788 553662515 /nfs/dbraw/zinc/66/25/15/553662515.db2.gz NHCCOGMQPXENIB-PKTZIBPZSA-N 0 2 506.990 5.657 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490923 553663233 /nfs/dbraw/zinc/66/32/33/553663233.db2.gz OCOAPPLNYIQFQG-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490907 553663338 /nfs/dbraw/zinc/66/33/38/553663338.db2.gz QNNTUXFSZAQWNF-ZEQRLZLVSA-N 0 2 504.562 5.451 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000020490925 553663345 /nfs/dbraw/zinc/66/33/45/553663345.db2.gz YKMMZLAVIHGLEM-CLJLJLNGSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020490919 553663370 /nfs/dbraw/zinc/66/33/70/553663370.db2.gz OCOAPPLNYIQFQG-JWQCQUIFSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000020490970 553663779 /nfs/dbraw/zinc/66/37/79/553663779.db2.gz URGKPIKEVZIJCN-IZZNHLLZSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000020491029 553664129 /nfs/dbraw/zinc/66/41/29/553664129.db2.gz OMRYGNUCDAPTRY-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000020491173 553664428 /nfs/dbraw/zinc/66/44/28/553664428.db2.gz YMDKYNSIBWCEDO-LOSJGSFVSA-N 0 2 517.054 6.135 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491198 553664472 /nfs/dbraw/zinc/66/44/72/553664472.db2.gz DPEICHWLFIRBHE-DNQXCXABSA-N 0 2 502.571 5.012 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(C)cc3)=NC2=O)cc1 ZINC000020491169 553664483 /nfs/dbraw/zinc/66/44/83/553664483.db2.gz VPFYQGZVLJLHBK-UIOOFZCWSA-N 0 2 512.635 5.572 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4Cl)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491280 553664687 /nfs/dbraw/zinc/66/46/87/553664687.db2.gz WDTBQIKFJOOCLC-RPWUZVMVSA-N 0 2 519.026 5.527 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491246 553664708 /nfs/dbraw/zinc/66/47/08/553664708.db2.gz IEPMELQJCISHDB-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4C)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491262 553664748 /nfs/dbraw/zinc/66/47/48/553664748.db2.gz LDPVOHJZQGZXCF-CLJLJLNGSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cc(C)cc(C)c4)S3)[C@@H](c3ccccc3)C2)cc1 ZINC000020491256 553664833 /nfs/dbraw/zinc/66/48/33/553664833.db2.gz PSRFLZCKOQKCOR-FTJBHMTQSA-N 0 2 512.635 5.490 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491276 553664922 /nfs/dbraw/zinc/66/49/22/553664922.db2.gz AIOLWGDDVBJHAS-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(Cl)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491404 553665054 /nfs/dbraw/zinc/66/50/54/553665054.db2.gz CXVIXKPUQSBGAD-DQEYMECFSA-N 0 2 517.054 6.135 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)cc1 ZINC000020491348 553665205 /nfs/dbraw/zinc/66/52/05/553665205.db2.gz FMRYOJNSRJFZRC-DQEYMECFSA-N 0 2 500.599 5.620 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cc(C)cc(C)c3)S2)cc1 ZINC000020903557 553701594 /nfs/dbraw/zinc/70/15/94/553701594.db2.gz ADNYJDXIDPZVNO-UIOOFZCWSA-N 0 2 514.626 5.929 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@H]3c3ccc(F)cc3)=NC2=O)cc1 ZINC000020903578 553701599 /nfs/dbraw/zinc/70/15/99/553701599.db2.gz JQJLCIYTJJYTDV-ZEQRLZLVSA-N 0 2 502.571 5.012 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)S2)cc1 ZINC000020903704 553702272 /nfs/dbraw/zinc/70/22/72/553702272.db2.gz ADBJFJPESHZPRY-JWQCQUIFSA-N 0 2 500.599 5.566 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)cc1 ZINC000020903722 553702309 /nfs/dbraw/zinc/70/23/09/553702309.db2.gz BNURSXRXULOLHR-DQEYMECFSA-N 0 2 517.054 6.080 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000020903739 553702329 /nfs/dbraw/zinc/70/23/29/553702329.db2.gz RLSNRDIVUZMRSQ-UIOOFZCWSA-N 0 2 514.626 5.874 50 0 KKAALN CCc1ccc([C@@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3C)S2)cc1 ZINC000020903768 553702531 /nfs/dbraw/zinc/70/25/31/553702531.db2.gz PGTIRROQRYQBAT-RRPNLBNLSA-N 0 2 510.663 6.044 50 0 KKAALN Cc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904036 553703265 /nfs/dbraw/zinc/70/32/65/553703265.db2.gz HQDPVZJFJHJVEA-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904028 553703322 /nfs/dbraw/zinc/70/33/22/553703322.db2.gz FJCHWJCMNXVEMS-DNQXCXABSA-N 0 2 503.027 5.826 50 0 KKAALN Cc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccccc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000020904026 553703337 /nfs/dbraw/zinc/70/33/37/553703337.db2.gz FJCHWJCMNXVEMS-RPWUZVMVSA-N 0 2 503.027 5.826 50 0 KKAALN COc1cccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccccc3)C2)c1 ZINC000020904087 553703590 /nfs/dbraw/zinc/70/35/90/553703590.db2.gz NIDZTYRXNHLWLQ-LOSJGSFVSA-N 0 2 516.598 5.321 50 0 KKAALN Cc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(Cl)cc2)=NC1=O ZINC000020904074 553703610 /nfs/dbraw/zinc/70/36/10/553703610.db2.gz NTDHYMJLBZESFT-RPWUZVMVSA-N 0 2 521.017 5.965 50 0 KKAALN CCOC(=O)c1c(C)n(-c2ccccc2)c(-c2ccccc2)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000095704541 553709024 /nfs/dbraw/zinc/70/90/24/553709024.db2.gz BEHHVFUOKFTZKI-UHFFFAOYSA-N 0 2 528.552 6.449 50 0 KKAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2sc3c(c2C(=O)OC)CCCC3)cc1 ZINC000097951586 553809889 /nfs/dbraw/zinc/80/98/89/553809889.db2.gz DQXCLVFVKJTYSH-UHFFFAOYSA-N 0 2 538.651 5.300 50 0 KKAALN O=C(Nc1ccc(S(=O)(=O)c2nc3ccccc3s2)c(Cl)c1)c1cc(Cl)cc(Cl)c1O ZINC000003146391 561681476 /nfs/dbraw/zinc/68/14/76/561681476.db2.gz UCJFVBFMCZLJSC-UHFFFAOYSA-N 0 2 513.811 6.047 50 0 KKAALN O=C1NC(=CC2C(=O)N(c3c(Cl)cc(Br)cc3Cl)N=C2c2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000097956022 553835745 /nfs/dbraw/zinc/83/57/45/553835745.db2.gz BYOAGEKLJWFMDI-NHDPSOOVSA-N 0 2 636.692 7.200 50 0 KKAALN O=C1NC(=Cc2c(=O)n(-c3c(Cl)cc(Br)cc3Cl)[nH]c2-c2ccc(Cl)cc2)C(=O)N1Cc1ccc(F)cc1 ZINC000097956022 553835747 /nfs/dbraw/zinc/83/57/47/553835747.db2.gz BYOAGEKLJWFMDI-NHDPSOOVSA-N 0 2 636.692 7.200 50 0 KKAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4cccc(C(F)(F)F)c4)C3=O)C2=O)c1C ZINC000097956481 553839387 /nfs/dbraw/zinc/83/93/87/553839387.db2.gz LYJLTJHRSAWCIL-HAHDFKILSA-N 0 2 532.522 5.973 50 0 KKAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4cccc(C(F)(F)F)c4)C3=O)c2=O)c1C ZINC000097956481 553839389 /nfs/dbraw/zinc/83/93/89/553839389.db2.gz LYJLTJHRSAWCIL-HAHDFKILSA-N 0 2 532.522 5.973 50 0 KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000097971852 553963195 /nfs/dbraw/zinc/96/31/95/553963195.db2.gz JGNDYJJIQPEBFD-SANMLTNESA-N 0 2 578.617 6.123 50 0 biogenic KKAALN COC(=O)C[C@@H](c1ccc(OCCc2ccc3c(c2)CCO3)cc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000097971852 553963199 /nfs/dbraw/zinc/96/31/99/553963199.db2.gz JGNDYJJIQPEBFD-SANMLTNESA-N 0 2 578.617 6.123 50 0 biogenic KKAALN O=C(/C=C/c1ccc(Br)o1)Nc1ccc(F)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000097980611 553990002 /nfs/dbraw/zinc/99/00/02/553990002.db2.gz XMGZONCOTPBUIN-RMKNXTFCSA-N 0 2 533.297 5.653 50 0 KKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)C1 ZINC000097981458 553994123 /nfs/dbraw/zinc/99/41/23/553994123.db2.gz CGCOXUOANBQLRO-RCCKNPSSSA-N 0 2 553.615 5.344 50 0 KKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(OCC(=O)Nc3ccc(OC)cc3)c(OC)c2)C1 ZINC000097981458 553994127 /nfs/dbraw/zinc/99/41/27/553994127.db2.gz CGCOXUOANBQLRO-RCCKNPSSSA-N 0 2 553.615 5.344 50 0 KKAALN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1 ZINC000097981457 553994159 /nfs/dbraw/zinc/99/41/59/553994159.db2.gz CGVUBTVLBUUWHN-CJLVFECKSA-N 0 2 526.596 6.908 50 0 KKAALN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C1 ZINC000097981457 553994163 /nfs/dbraw/zinc/99/41/63/553994163.db2.gz CGVUBTVLBUUWHN-CJLVFECKSA-N 0 2 526.596 6.908 50 0 KKAALN COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1OCc1ccc(Cl)cc1 ZINC000097986445 554024269 /nfs/dbraw/zinc/02/42/69/554024269.db2.gz FFPOFFWKSHSDKU-JTAQYXEDSA-N 0 2 540.947 5.093 50 0 KKAALN O=C(Nc1cc(Cl)ccc1Oc1ccc(Br)c2ccccc12)c1cc(I)cc(I)c1O ZINC000097996966 554038923 /nfs/dbraw/zinc/03/89/23/554038923.db2.gz TZOWAZZYUXTWBZ-UHFFFAOYSA-N 0 2 720.526 8.215 50 0 KKAALN Cc1ccc(C)c(C(=O)c2cc(NC(=O)c3cc(I)cc(I)c3O)ccc2Cl)c1 ZINC000097996992 554039239 /nfs/dbraw/zinc/03/92/39/554039239.db2.gz KQEFXHGAYBDBLQ-UHFFFAOYSA-N 0 2 631.635 6.355 50 0 KKAALN COc1ccc([C@H]2c3c(C)nn(-c4ccccc4)c3Oc3ncn4nc(-c5ccc6ccccc6n5)nc4c32)cc1OC ZINC000098000386 554050508 /nfs/dbraw/zinc/05/05/08/554050508.db2.gz ORBFLPYQDXLPKA-NDEPHWFRSA-N 0 2 567.609 6.137 50 0 KKAALN O=C(NCc1ccc(Cl)cc1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(Cc2ccc(Cl)cc2)c1=O ZINC000049627029 554324169 /nfs/dbraw/zinc/32/41/69/554324169.db2.gz QODJWYVHVBMVPI-UHFFFAOYSA-N 0 2 541.818 5.723 50 0 KKAALN O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1c1ccc(Br)cc1 ZINC000064557917 554511666 /nfs/dbraw/zinc/51/16/66/554511666.db2.gz FIBBLIFFIGGFEP-LJQANCHMSA-N 0 2 504.789 5.434 50 0 KKAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@@H](CC(=O)Nc2ccc(F)c(Cl)c2)S1 ZINC000101289658 554707260 /nfs/dbraw/zinc/70/72/60/554707260.db2.gz SBKLYPZNLNQWBO-LADGPHEKSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000101289886 554707413 /nfs/dbraw/zinc/70/74/13/554707413.db2.gz NCAFUCPLMYBKIO-NOZRDPDXSA-N 0 2 549.052 5.535 50 0 KKAALN O=C(C[C@H]1SC(N2N=C(c3ccc(F)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccccc1Cl ZINC000101289958 554707427 /nfs/dbraw/zinc/70/74/27/554707427.db2.gz BFLVVILVZAIFCP-DHIUTWEWSA-N 0 2 524.980 5.796 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290568 554708019 /nfs/dbraw/zinc/70/80/19/554708019.db2.gz AVWVHAJHJGIQTO-IZZNHLLZSA-N 0 2 547.080 6.225 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)cc1 ZINC000101290577 554708031 /nfs/dbraw/zinc/70/80/31/554708031.db2.gz AVWVHAJHJGIQTO-FTJBHMTQSA-N 0 2 547.080 6.225 50 0 KKAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCc1ccccc1Br ZINC000101291142 554708313 /nfs/dbraw/zinc/70/83/13/554708313.db2.gz HVLVITFGGQZAJY-UHFFFAOYSA-N 0 2 542.480 5.081 50 0 KKAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NCc1ccccc1Br ZINC000101291142 554708315 /nfs/dbraw/zinc/70/83/15/554708315.db2.gz HVLVITFGGQZAJY-UHFFFAOYSA-N 0 2 542.480 5.081 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1OC ZINC000101292926 554709535 /nfs/dbraw/zinc/70/95/35/554709535.db2.gz VQSAHIXOYIKBJM-SQHAQQRYSA-N 0 2 560.651 5.638 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3ccc(C)cc3)=NC2=O)cc1OC ZINC000101293125 554709852 /nfs/dbraw/zinc/70/98/52/554709852.db2.gz IPXIODQXOAPILR-BVAGGSTKSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101294227 554710801 /nfs/dbraw/zinc/71/08/01/554710801.db2.gz WSVPDDWHYMXBEP-BJKOFHAPSA-N 0 2 555.006 5.805 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3cccc(SC)c3)S2)cc1 ZINC000101294728 554711500 /nfs/dbraw/zinc/71/15/00/554711500.db2.gz LTPDFAAPIOOMGI-CLJLJLNGSA-N 0 2 544.702 5.903 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000101295417 554711993 /nfs/dbraw/zinc/71/19/93/554711993.db2.gz VQUOJSBYKPCSNN-AOYPEHQESA-N 0 2 528.634 5.190 50 0 KKAALN COc1ccc(OC)c(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000101295413 554712055 /nfs/dbraw/zinc/71/20/55/554712055.db2.gz VQUOJSBYKPCSNN-AZGAKELHSA-N 0 2 528.634 5.190 50 0 KKAALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccccc3)=NC2=O)cc1 ZINC000101295384 554712106 /nfs/dbraw/zinc/71/21/06/554712106.db2.gz GGTFMWKOCGVXAN-UIOOFZCWSA-N 0 2 540.645 5.350 50 0 KKAALN COc1ccc2[nH]c(C)c(CCNC(c3ccc(Cl)cc3)=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)c2c1 ZINC000101380729 554747990 /nfs/dbraw/zinc/74/79/90/554747990.db2.gz OKLYMTVSMGGIBY-CYYJNZCTSA-N 0 2 543.023 5.273 50 0 KKAALN COc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c(C)[nH]c4ccc(OCc5ccccc5)cc43)c3ccc(C)cc3)C2=O)cc1 ZINC000101380843 554748120 /nfs/dbraw/zinc/74/81/20/554748120.db2.gz QVLRSRGCSWLGQZ-JEIPZWNWSA-N 0 2 614.702 6.199 50 0 KKAALN CCOc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nnc2-c2cccc(Cl)c2)cc1 ZINC000101405178 554761579 /nfs/dbraw/zinc/76/15/79/554761579.db2.gz NBOMEQXPVQKXGM-UHFFFAOYSA-N 0 2 532.975 6.736 50 0 KKAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4ccco4)n3-c3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000101407587 554762435 /nfs/dbraw/zinc/76/24/35/554762435.db2.gz WJUJVZWYDHTTKC-UHFFFAOYSA-N 0 2 596.094 5.119 50 0 KKAALN O=c1[nH]c(=C(Sc2ccccc2)Sc2ccccc2)c(=O)[nH]c1=C(Sc1ccccc1)Sc1ccccc1 ZINC000101411120 554763881 /nfs/dbraw/zinc/76/38/81/554763881.db2.gz SJPXIIZIRGFLEJ-UHFFFAOYSA-N 0 2 570.786 6.364 50 0 KKAALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(F)cc2)c1=O)c1ccccc1Cl ZINC000101534505 554795479 /nfs/dbraw/zinc/79/54/79/554795479.db2.gz DEWHZKYFQSFFFT-ZCYQVOJMSA-N 0 2 506.940 5.989 50 0 KKAALN Cc1cccc(NC(=O)CSc2nc3c([nH]c4sc5c(c34)CCCC5)c(=O)n2-c2ccc(F)c(Cl)c2)c1C ZINC000101589669 554801696 /nfs/dbraw/zinc/80/16/96/554801696.db2.gz FSGIAFJVFABPND-UHFFFAOYSA-N 0 2 567.111 6.947 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(F)c4)S3)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969446 554855010 /nfs/dbraw/zinc/85/50/10/554855010.db2.gz IMMPRSQPOFUWDA-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101969484 554855024 /nfs/dbraw/zinc/85/50/24/554855024.db2.gz MCCMHWJIUNUHHY-BJKOFHAPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101969589 554855407 /nfs/dbraw/zinc/85/54/07/554855407.db2.gz ZNCUKPAKIUWSAC-JWQCQUIFSA-N 0 2 532.597 5.021 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101969535 554855417 /nfs/dbraw/zinc/85/54/17/554855417.db2.gz RSSHAMFVPJXSIX-UIOOFZCWSA-N 0 2 530.625 5.629 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(OC)c4)S3)[C@@H](c3ccccc3F)C2)cc1 ZINC000101969710 554855662 /nfs/dbraw/zinc/85/56/62/554855662.db2.gz UREJJXNRGWLPDH-RPBOFIJWSA-N 0 2 532.597 5.021 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101970105 554856489 /nfs/dbraw/zinc/85/64/89/554856489.db2.gz UWZMNSWPGXJLMG-DQEYMECFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101970113 554856524 /nfs/dbraw/zinc/85/65/24/554856524.db2.gz UWZMNSWPGXJLMG-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1 ZINC000101970115 554856616 /nfs/dbraw/zinc/85/66/16/554856616.db2.gz UWZMNSWPGXJLMG-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN Cc1cc(C)cc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101970482 554857100 /nfs/dbraw/zinc/85/71/00/554857100.db2.gz VQZJXGYKSJXBQI-JWQCQUIFSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(F)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101970523 554857282 /nfs/dbraw/zinc/85/72/82/554857282.db2.gz ZTSOOVRLQIWOJI-LOSJGSFVSA-N 0 2 532.597 5.021 50 0 KKAALN O=C(C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O)Nc1ccc(F)cc1 ZINC000101970666 554857597 /nfs/dbraw/zinc/85/75/97/554857597.db2.gz VVIRWRCIEQOSDZ-PKTZIBPZSA-N 0 2 524.980 5.796 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2ccc(C)cc2)=NC1=O ZINC000101970640 554857736 /nfs/dbraw/zinc/85/77/36/554857736.db2.gz NNJSOKDIPMQVES-UKILVPOCSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3ccc(F)cc3)=NC2=O)c1 ZINC000101970737 554857833 /nfs/dbraw/zinc/85/78/33/554857833.db2.gz VVDJODOZUYQODX-RPWUZVMVSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 ZINC000101970796 554857841 /nfs/dbraw/zinc/85/78/41/554857841.db2.gz YXGHMHRVTDYHRF-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@@H]2c2ccc(F)cc2)=NC1=O ZINC000101970747 554857900 /nfs/dbraw/zinc/85/79/00/554857900.db2.gz JFHLJJGBSNPWMI-ISKFKSNPSA-N 0 2 537.016 5.666 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(OC)c3)S2)cc1 ZINC000101970807 554857916 /nfs/dbraw/zinc/85/79/16/554857916.db2.gz WEHUZGZTLFZWDJ-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970949 554858184 /nfs/dbraw/zinc/85/81/84/554858184.db2.gz FNTNPYNXFVNEJR-XNMGPUDCSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(OC)c(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccc(C)cc3)C2)c1 ZINC000101970940 554858424 /nfs/dbraw/zinc/85/84/24/554858424.db2.gz FNTNPYNXFVNEJR-VPUSJEBWSA-N 0 2 542.661 5.499 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101971235 554859011 /nfs/dbraw/zinc/85/90/11/554859011.db2.gz GCVJHGHIPVSJPA-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(C)c4)S3)[C@H](c3cccc(Cl)c3)C2)cc1 ZINC000101971485 554859315 /nfs/dbraw/zinc/85/93/15/554859315.db2.gz ZTEJRTNBLKJYBB-UIOOFZCWSA-N 0 2 531.081 6.443 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3)S2)cc1 ZINC000101971627 554859489 /nfs/dbraw/zinc/85/94/89/554859489.db2.gz GIJNQDOGXXAOBN-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3cccc(Cl)c3)=NC2=O)c1 ZINC000101971527 554859525 /nfs/dbraw/zinc/85/95/25/554859525.db2.gz DFPVCQGIBMIMJT-LOSJGSFVSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccc(C)cc3)C[C@@H]2c2cccc(Cl)c2)=NC1=O ZINC000101971562 554859576 /nfs/dbraw/zinc/85/95/76/554859576.db2.gz ZXZONAMRQRSPIY-ILBGXUMGSA-N 0 2 533.053 5.835 50 0 KKAALN CCc1ccc([C@H]2CC(c3ccccc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972063 554860080 /nfs/dbraw/zinc/86/00/80/554860080.db2.gz VOUDDNJPKMXAMR-BVAGGSTKSA-N 0 2 526.618 5.156 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972306 554860085 /nfs/dbraw/zinc/86/00/85/554860085.db2.gz XDPSRVAQCZFMPU-UIOOFZCWSA-N 0 2 546.624 5.329 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000101972277 554860093 /nfs/dbraw/zinc/86/00/93/554860093.db2.gz OXVVRSQYHCBNEG-LOSJGSFVSA-N 0 2 549.052 5.535 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101972409 554860324 /nfs/dbraw/zinc/86/03/24/554860324.db2.gz KQJYWWKMNQCTHH-DQEYMECFSA-N 0 2 534.588 5.460 50 0 KKAALN CCOc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(C)cc4)C[C@@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101972731 554860967 /nfs/dbraw/zinc/86/09/67/554860967.db2.gz VUPNUZRKOARYND-SXOMAYOGSA-N 0 2 542.661 5.580 50 0 KKAALN CCOc1ccc(NC(=O)C[C@H]2SC(N3N=C(c4ccc(C)cc4)C[C@H]3c3ccc(OC)cc3)=NC2=O)cc1 ZINC000101972719 554861028 /nfs/dbraw/zinc/86/10/28/554861028.db2.gz VUPNUZRKOARYND-RRPNLBNLSA-N 0 2 542.661 5.580 50 0 KKAALN COc1ccc([C@@H]2CC(c3ccc(C)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc(F)c(F)c3)S2)cc1 ZINC000101972710 554861065 /nfs/dbraw/zinc/86/10/65/554861065.db2.gz FWODGPONXMSNCE-LOSJGSFVSA-N 0 2 534.588 5.460 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)c(F)c4)S3)[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101972792 554861244 /nfs/dbraw/zinc/86/12/44/554861244.db2.gz CBZNJFSLALCPLU-DNQXCXABSA-N 0 2 522.552 5.590 50 0 KKAALN Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@@H](CC(=O)Nc3ccc4c(c3)OCO4)S2)cc1 ZINC000101972881 554861360 /nfs/dbraw/zinc/86/13/60/554861360.db2.gz JECXYYWWAGTLLY-WIOPSUGQSA-N 0 2 530.581 5.041 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)c(F)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000101972808 554861420 /nfs/dbraw/zinc/86/14/20/554861420.db2.gz ZVXCKPAFIDYZPR-LOSJGSFVSA-N 0 2 535.044 6.274 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(OC)c3)=NC2=O)cc1 ZINC000101973166 554861729 /nfs/dbraw/zinc/86/17/29/554861729.db2.gz RPQQMJOTYWJDCC-RPBOFIJWSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4ccc(Cl)cc4)C[C@@H]3c3cccc(C)c3)=NC2=O)c1 ZINC000101973276 554861997 /nfs/dbraw/zinc/86/19/97/554861997.db2.gz IMUZEJHIUHOSQC-RPBOFIJWSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccc(Cl)cc3)C[C@H]2c2cccc(C)c2)=NC1=O ZINC000101973288 554862037 /nfs/dbraw/zinc/86/20/37/554862037.db2.gz CHCHUPPQHKUGGD-ZCYQVOJMSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(Cl)cc4)S3)[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101973409 554862287 /nfs/dbraw/zinc/86/22/87/554862287.db2.gz ATLRYIAFWLEYIU-DQEYMECFSA-N 0 2 533.053 5.835 50 0 KKAALN COc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2C2=NC(=O)[C@H](CC(=O)Nc3ccc(C)c(F)c3)S2)cc1 ZINC000101973498 554862347 /nfs/dbraw/zinc/86/23/47/554862347.db2.gz AKSBMUZPEGOFFP-RPBOFIJWSA-N 0 2 534.588 5.460 50 0 KKAALN COc1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccc(OC)c4)C[C@H]3c3ccc(Cl)cc3)=NC2=O)cc1 ZINC000101973578 554862616 /nfs/dbraw/zinc/86/26/16/554862616.db2.gz ASTDXYDNUJTRTG-DQEYMECFSA-N 0 2 549.052 5.535 50 0 KKAALN COc1cccc(C(=O)N2CCN(C[C@@H](OCc3ccc(C(F)(F)F)cc3)c3ccc(Cl)cc3)CC2)c1 ZINC000102143907 554889019 /nfs/dbraw/zinc/88/90/19/554889019.db2.gz YAQBSYMRBSOFAS-AREMUKBSSA-N 0 2 532.990 6.083 50 0 KKAALN O=C(c1cc(-c2ccncc2)nc2ccccc21)N1CCN(C(=O)c2cc(-c3ccncc3)nc3ccccc32)CC1 ZINC000102144186 554889040 /nfs/dbraw/zinc/88/90/40/554889040.db2.gz JJKCHMNNOHBPQQ-UHFFFAOYSA-N 0 2 550.622 5.505 50 0 KKAALN COc1ccccc1C(=O)N1CCN(C[C@@H](OCc2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc2)CC1 ZINC000102143891 554889058 /nfs/dbraw/zinc/88/90/58/554889058.db2.gz QGFUNWNSLVURSF-AREMUKBSSA-N 0 2 532.990 6.083 50 0 KKAALN CCCCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)[C@@H](CC)CCCC)c1 ZINC000102641045 554990759 /nfs/dbraw/zinc/99/07/59/554990759.db2.gz SGJSIHJJFVCLIJ-FWUCURJTSA-N 0 2 516.726 8.874 50 0 KKAALN CCCCOc1cccc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(=O)[C@@H](CC)CCCC)c1 ZINC000102641045 554990761 /nfs/dbraw/zinc/99/07/61/554990761.db2.gz SGJSIHJJFVCLIJ-FWUCURJTSA-N 0 2 516.726 8.874 50 0 KKAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3)c(=O)c2cc1OCC ZINC000102756635 555049447 /nfs/dbraw/zinc/04/94/47/555049447.db2.gz PJZYQFPEPITEED-UHFFFAOYSA-N 0 2 579.122 5.521 50 0 KKAALN Cc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4cccc(Cl)c4)S3)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000102810530 555074835 /nfs/dbraw/zinc/07/48/35/555074835.db2.gz CFPPSDJENQZNDT-ZEQRLZLVSA-N 0 2 537.472 6.480 50 0 KKAALN O=C(COC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1c(Cl)cc(Cl)cc1Cl ZINC000102934314 555161497 /nfs/dbraw/zinc/16/14/97/555161497.db2.gz CFDGCGMVUCZAFI-UHFFFAOYSA-N 0 2 519.815 5.305 50 0 KKAALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Br)cc2)c1=O)c1cccc(O)c1 ZINC000102974872 555184707 /nfs/dbraw/zinc/18/47/07/555184707.db2.gz XVVLDQBZPZZEGV-ZEQRLZLVSA-N 0 2 610.306 6.079 50 0 KKAALN CC(C)C(=O)N1CCc2ccc(OCc3nc(C(=O)NCc4ccncc4)cs3)cc2[C@H]1c1cccc(F)c1 ZINC000102977476 555186877 /nfs/dbraw/zinc/18/68/77/555186877.db2.gz RACLJHLONSJQCL-MUUNZHRXSA-N 0 2 544.652 5.316 50 0 KKAALN O=C(COc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)Nc1cccc(C(F)(F)F)c1 ZINC000103012984 555207452 /nfs/dbraw/zinc/20/74/52/555207452.db2.gz JPMXHDXMHQXPLZ-UHFFFAOYSA-N 0 2 576.578 5.233 50 0 KKAALN Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(c1ccc(Cl)cc1)=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000150349403 571461474 /nfs/dbraw/zinc/46/14/74/571461474.db2.gz FJTOXAPUFXKGBA-QNEJGDQOSA-N 0 2 683.990 7.298 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391757 571474107 /nfs/dbraw/zinc/47/41/07/571474107.db2.gz YIGCJHOLNCICAT-SYBRLPANSA-N 0 2 792.940 6.881 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3OC)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3OC)c2O)cc1C[N@H+]1CCCC[C@@H]1c1cccnc1 ZINC000150391757 571474108 /nfs/dbraw/zinc/47/41/08/571474108.db2.gz YIGCJHOLNCICAT-SYBRLPANSA-N 0 2 792.940 6.881 50 0 KKAALN CCOC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1)C[C@H](c1ccccc1)CC2 ZINC000150422031 571488114 /nfs/dbraw/zinc/48/81/14/571488114.db2.gz HBPGBQPNEXGNOU-JOCHJYFZSA-N 0 2 641.775 6.643 50 0 KKAALN COc1ccc([C@H](c2c(=O)[nH]c(=S)n(-c3ccc(F)cc3)c2O)c2c([O-])[nH]c(=S)n(-c3ccc(F)cc3)c2=O)cc1C[NH+]1CCCCC1 ZINC000150451065 571502779 /nfs/dbraw/zinc/50/27/79/571502779.db2.gz UNMJCOCMDFUWSV-SANMLTNESA-N 0 2 691.782 6.006 50 0 KKAALN CC[NH+]1CCN(S(=O)(=O)c2cc(NC(=O)c3ccccc3Cl)ccc2Oc2c(C)c(C(=O)[O-])nn2-c2ccc(C)cc2)CC1 ZINC000150514170 571519926 /nfs/dbraw/zinc/51/99/26/571519926.db2.gz WULADHCLTIRBRL-UHFFFAOYSA-N 0 2 638.146 5.212 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661165 571527344 /nfs/dbraw/zinc/52/73/44/571527344.db2.gz UXGISVCLVIAHNS-SMCANUKXSA-N 0 2 732.888 6.864 50 0 KKAALN COc1ccc([C@@H](c2c([O-])[nH]c(=S)n(-c3ccccc3)c2=O)c2c(=O)[nH]c(=S)n(-c3ccccc3)c2O)cc1C[N@H+]1CCCC[C@H]1c1cccnc1 ZINC000150661165 571527345 /nfs/dbraw/zinc/52/73/45/571527345.db2.gz UXGISVCLVIAHNS-SMCANUKXSA-N 0 2 732.888 6.864 50 0 KKAALN Cc1ccc(S(=O)(=O)Nc2nc(-c3cc(-c4ccc(Cl)cc4Cl)nc(NS(=O)(=O)c4ccc(C)cc4)n3)cc(-c3ccc(Cl)cc3Cl)n2)cc1 ZINC000198713933 571568635 /nfs/dbraw/zinc/56/86/35/571568635.db2.gz NCKATJRVGUBMSV-UHFFFAOYSA-N 0 2 786.550 9.100 50 0 KKAALN CC(C)CN(C[C@@H]1C[N@@H+](Cc2cccc(F)c2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245326658 572232890 /nfs/dbraw/zinc/23/28/90/572232890.db2.gz GSVGNCIRFXJYSG-CUBQBAPOSA-N 0 2 530.581 6.998 50 0 KKAALN O=C(C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253404684 572286102 /nfs/dbraw/zinc/28/61/02/572286102.db2.gz HXQWJRUCDYGXJS-GOSISDBHSA-N 0 2 523.507 5.823 50 0 KKAALN COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)c(=O)c2c1 ZINC000253406665 572286428 /nfs/dbraw/zinc/28/64/28/572286428.db2.gz JCCKJZNRNFDHDV-MRXNPFEDSA-N 0 2 516.889 5.375 50 0 KKAALN O=C(C[C@@H](c1ccc2ncccc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412658 572288103 /nfs/dbraw/zinc/28/81/03/572288103.db2.gz RQWZFRRHHJPSST-QHCPKHFHSA-N 0 2 520.585 5.954 50 0 KKAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1OC ZINC000253413468 572288541 /nfs/dbraw/zinc/28/85/41/572288541.db2.gz UVYZOFJZRXIVHO-INIZCTEOSA-N 0 2 508.910 5.286 50 0 KKAALN O=C(C[C@H](c1ccnc2ccccc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253414503 572288806 /nfs/dbraw/zinc/28/88/06/572288806.db2.gz XRLFRFLFTKNHGE-HSZRJFAPSA-N 0 2 520.585 5.954 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414817 572289058 /nfs/dbraw/zinc/28/90/58/572289058.db2.gz YSCZDKNKHOLVKJ-GDLZYMKVSA-N 0 2 661.751 6.971 50 0 KKAALN COc1ccc([C@@H](CC(=O)N2CCCCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc32)cc1OCCc1ccc2c(c1)CCO2 ZINC000253414817 572289059 /nfs/dbraw/zinc/28/90/59/572289059.db2.gz YSCZDKNKHOLVKJ-GDLZYMKVSA-N 0 2 661.751 6.971 50 0 KKAALN O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253623783 572301701 /nfs/dbraw/zinc/30/17/01/572301701.db2.gz LLHJXODPYGGYCJ-OAHLLOKOSA-N 0 2 529.888 5.243 50 0 KKAALN COc1ccc2cc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)c(=O)[nH]c2c1 ZINC000253623842 572301818 /nfs/dbraw/zinc/30/18/18/572301818.db2.gz QACIDWKQFYUGDF-KRWDZBQOSA-N 0 2 515.905 5.522 50 0 KKAALN