smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000001200438 132241948 /nfs/dbraw/zinc/24/19/48/132241948.db2.gz MZPNRXCYDFBGSU-LDADJPATSA-N 0 2 422.824 5.115 40 10 HKCBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000001202148 132242157 /nfs/dbraw/zinc/24/21/57/132242157.db2.gz LJYGVLOXOVJOMK-LDADJPATSA-N 0 2 422.824 5.115 40 10 HKCBLN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1 ZINC000002240213 569322189 /nfs/dbraw/zinc/32/21/89/569322189.db2.gz QQIRZVDXWROZPZ-GXPOEHQZSA-N 0 2 414.461 5.127 40 10 HKCBLN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1 ZINC000002240215 569322181 /nfs/dbraw/zinc/32/21/81/569322181.db2.gz QQIRZVDXWROZPZ-WASCAKKMSA-N 0 2 414.461 5.967 40 10 HKCBLN Cc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)o2)cc1 ZINC000002939201 132260195 /nfs/dbraw/zinc/26/01/95/132260195.db2.gz QBWGYBGTZKAEMB-QGOAFFKASA-N 0 2 418.474 5.554 40 10 HKCBLN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(OCc3ccccc3)cc2)C1=O ZINC000005815697 560738910 /nfs/dbraw/zinc/73/89/10/560738910.db2.gz QQCSVEBSQCQGIR-RCCKNPSSSA-N 0 2 412.445 5.081 40 10 HKCBLN O=S(=O)(Nc1nc(-c2cccc3ccccc32)cs1)c1ccc(Cl)cc1 ZINC000006553355 569333323 /nfs/dbraw/zinc/33/33/23/569333323.db2.gz IGBXHGXNXIRGEL-UHFFFAOYSA-N 0 2 400.912 5.418 40 10 HKCBLN CC(C)=CCc1cc(-c2coc3cc(O)c(CC=C(C)C)c(=O)c-3c2O)cc(O)c1O ZINC000014727602 291287109 /nfs/dbraw/zinc/28/71/09/291287109.db2.gz QNLGNISMYMFVHP-UHFFFAOYSA-N 0 2 422.477 5.300 40 10 endogenous,in-man HKCBLN CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(O)c-2c1=O ZINC000014727604 291285928 /nfs/dbraw/zinc/28/59/28/291285928.db2.gz OAUIRSVJXOFAOO-UHFFFAOYSA-N 0 2 422.477 5.300 40 10 biogenic,in-vitro HKCBLN CC(C)=CCc1c(O)c2c(O)c(-c3ccc(O)c(O)c3)coc-2c(CC=C(C)C)c1=O ZINC000014727604 291285930 /nfs/dbraw/zinc/28/59/30/291285930.db2.gz OAUIRSVJXOFAOO-UHFFFAOYSA-N 0 2 422.477 5.300 40 10 biogenic,in-vitro HKCBLN CC(Nc1ccccc1Cl)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000017083276 560862353 /nfs/dbraw/zinc/86/23/53/560862353.db2.gz JNRKXNPEBPXHRS-QNGOZBTKSA-N 0 2 405.860 5.616 40 10 HKCBLN CC(=Nc1ccccc1Cl)c1c(=O)n(-c2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000017083276 560862355 /nfs/dbraw/zinc/86/23/55/560862355.db2.gz JNRKXNPEBPXHRS-QNGOZBTKSA-N 0 2 405.860 5.616 40 10 HKCBLN CC(Nc1cc([N+](=O)[O-])ccc1C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000017089131 560864038 /nfs/dbraw/zinc/86/40/38/560864038.db2.gz ABHSYVXGOZMKRA-XLNRJJMWSA-N 0 2 412.449 5.040 40 10 HKCBLN CC(=Nc1cc([N+](=O)[O-])ccc1C)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000017089131 560864039 /nfs/dbraw/zinc/86/40/39/560864039.db2.gz ABHSYVXGOZMKRA-XLNRJJMWSA-N 0 2 412.449 5.040 40 10 HKCBLN CCOc1ccccc1NC(C)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000017090285 560865056 /nfs/dbraw/zinc/86/50/56/560865056.db2.gz ZAKSTYDRHRFVHY-QJOMJCCJSA-N 0 2 415.468 5.361 40 10 HKCBLN CCOc1ccccc1N=C(C)c1c(=O)n(-c2ccc(F)cc2)[nH]c1-c1ccccc1 ZINC000017090285 560865057 /nfs/dbraw/zinc/86/50/57/560865057.db2.gz ZAKSTYDRHRFVHY-QJOMJCCJSA-N 0 2 415.468 5.361 40 10 HKCBLN Cc1coc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)c4ncccc43)cc2)c1C ZINC000017819767 558828085 /nfs/dbraw/zinc/82/80/85/558828085.db2.gz VWGKRHZISCHYAY-WCWDXBQESA-N 0 2 422.466 5.366 40 10 HKCBLN S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc2c(c1)OCO2 ZINC000018120708 558831665 /nfs/dbraw/zinc/83/16/65/558831665.db2.gz YRGIKPSOMAKLBL-WCWDXBQESA-N 0 2 407.520 6.461 40 10 HKCBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1cccc(F)c1 ZINC000033313222 568696752 /nfs/dbraw/zinc/69/67/52/568696752.db2.gz QGALEDWDQNHBRP-AWNIVKPZSA-N 0 2 400.283 5.244 40 10 HKCBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1c1ccc(Cl)cc1 ZINC000033458436 568697489 /nfs/dbraw/zinc/69/74/89/568697489.db2.gz AWKUVVVQMJLMAI-NTUHNPAUSA-N 0 2 416.738 5.758 40 10 HKCBLN CCCCc1c(O)n(-c2ccccc2)n(-c2ccc(OCc3ccccc3)cc2)c1=O ZINC000033506176 558769079 /nfs/dbraw/zinc/76/90/79/558769079.db2.gz VQAREFIHUMMGEN-XMMPIXPASA-N 0 2 414.505 5.367 40 10 in-vitro HKCBLN CCCCc1c(O)n(-c2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)c1=O ZINC000033506176 558769082 /nfs/dbraw/zinc/76/90/82/558769082.db2.gz VQAREFIHUMMGEN-XMMPIXPASA-N 0 2 414.505 5.367 40 10 in-vitro HKCBLN CCCCc1c(O)n(-c2ccccc2)n(-c2ccc(OCc3ccccc3)cc2)c1=O ZINC000033506177 558769171 /nfs/dbraw/zinc/76/91/71/558769171.db2.gz VQAREFIHUMMGEN-DEOSSOPVSA-N 0 2 414.505 5.367 40 10 in-vitro HKCBLN CCCCc1c(O)n(-c2ccc(OCc3ccccc3)cc2)n(-c2ccccc2)c1=O ZINC000033506177 558769173 /nfs/dbraw/zinc/76/91/73/558769173.db2.gz VQAREFIHUMMGEN-DEOSSOPVSA-N 0 2 414.505 5.367 40 10 in-vitro HKCBLN CC(C)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000033939038 568698623 /nfs/dbraw/zinc/69/86/23/568698623.db2.gz DEDOHWINHQJMJV-GZTJUZNOSA-N 0 2 413.271 5.079 40 10 HKCBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SCc4ccco4)o3)C2=O)cc1 ZINC000041108867 523963136 /nfs/dbraw/zinc/96/31/36/523963136.db2.gz ABNXVAPDSFSRRP-PDGQHHTCSA-N 0 2 422.462 5.234 40 10 HKCBLN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1C1CCCCC1 ZINC000059135010 568700965 /nfs/dbraw/zinc/70/09/65/568700965.db2.gz GNLQYBGDSGGFJP-DEDYPNTBSA-N 0 2 409.461 5.256 40 10 HKCBLN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000059137274 568701403 /nfs/dbraw/zinc/70/14/03/568701403.db2.gz WTRDUCCQWUVTSP-CIAFOILYSA-N 0 2 417.440 5.048 40 10 HKCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)c1 ZINC000059137667 568701512 /nfs/dbraw/zinc/70/15/12/568701512.db2.gz CLDJWOVMIBIJMZ-XDHOZWIPSA-N 0 2 404.397 5.209 40 10 HKCBLN Cc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000059137828 568701521 /nfs/dbraw/zinc/70/15/21/568701521.db2.gz AVBFGPBUKDSFEU-QGOAFFKASA-N 0 2 404.447 5.246 40 10 HKCBLN Cc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4F)C3=O)o2)cc1 ZINC000059137944 568701314 /nfs/dbraw/zinc/70/13/14/568701314.db2.gz YIRRFERJEBGGNR-FOWTUZBSSA-N 0 2 422.437 5.385 40 10 HKCBLN Cc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4cccc(F)c4)C3=O)o2)cc1 ZINC000059137948 568701453 /nfs/dbraw/zinc/70/14/53/568701453.db2.gz UPPJOVZWZVEVPX-LDADJPATSA-N 0 2 422.437 5.385 40 10 HKCBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)c1 ZINC000059426633 568706233 /nfs/dbraw/zinc/70/62/33/568706233.db2.gz LRJYKGLBTZQWMJ-IWIPYMOSSA-N 0 2 420.468 5.276 40 10 HKCBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1C ZINC000083295103 558833276 /nfs/dbraw/zinc/83/32/76/558833276.db2.gz NORBSKBSIBUWES-BUVRLJJBSA-N 0 2 420.468 6.117 40 10 HKCBLN CC(C)(C)c1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc(C(C)(C)C)c1O ZINC000090157390 569352594 /nfs/dbraw/zinc/35/25/94/569352594.db2.gz GGNUCXFHIHOSMW-SFQUDFHCSA-N 0 2 420.509 5.494 40 10 HKCBLN COc1ccccc1N=N[C@H]1C(=O)N(c2nc(-c3ccc(C)cc3)cs2)N=C1C ZINC000100510955 559136139 /nfs/dbraw/zinc/13/61/39/559136139.db2.gz SOQNTXCFJUAJLL-FYTMPNSFSA-N 0 2 405.483 5.002 40 10 HKCBLN COc1ccccc1N=N[C@@H]1C(=O)N(c2nc(-c3ccc(C)cc3)cs2)N=C1C ZINC000100510958 559136150 /nfs/dbraw/zinc/13/61/50/559136150.db2.gz SOQNTXCFJUAJLL-SMIQVMJNSA-N 0 2 405.483 5.002 40 10 HKCBLN CCOc1ccc(N=N[C@H]2C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 ZINC000100510995 560725441 /nfs/dbraw/zinc/72/54/41/560725441.db2.gz NHHQWOWWTINJGT-NZXNHFJFSA-N 0 2 419.510 5.392 40 10 HKCBLN CCOc1ccc(N=N[C@@H]2C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 ZINC000100510999 560725437 /nfs/dbraw/zinc/72/54/37/560725437.db2.gz NHHQWOWWTINJGT-VQERKYHCSA-N 0 2 419.510 5.392 40 10 HKCBLN CC(=Nc1cc(Cl)ccc1Cl)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000101615653 560729184 /nfs/dbraw/zinc/72/91/84/560729184.db2.gz LUCWRTJVQQFSBY-YVLHZVERSA-N 0 2 405.241 5.010 40 10 HKCBLN CC(=Nc1cc(Cl)ccc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000101615653 560729186 /nfs/dbraw/zinc/72/91/86/560729186.db2.gz LUCWRTJVQQFSBY-YVLHZVERSA-N 0 2 405.241 5.010 40 10 HKCBLN CC(Nc1ccc(Cl)cc1Cl)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000103917057 560734848 /nfs/dbraw/zinc/73/48/48/560734848.db2.gz MWWSXWZDHHUGST-YVLHZVERSA-N 0 2 417.321 5.712 40 10 HKCBLN CC(=Nc1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O ZINC000103917057 560734849 /nfs/dbraw/zinc/73/48/49/560734849.db2.gz MWWSXWZDHHUGST-YVLHZVERSA-N 0 2 417.321 5.712 40 10 HKCBLN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1ccccc1Cl ZINC000103918748 560734722 /nfs/dbraw/zinc/73/47/22/560734722.db2.gz YORPNXSGSAANFB-UYRXBGFRSA-N 0 2 410.930 5.839 40 10 HKCBLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1Cl ZINC000103918748 560734724 /nfs/dbraw/zinc/73/47/24/560734724.db2.gz YORPNXSGSAANFB-UYRXBGFRSA-N 0 2 410.930 5.839 40 10 HKCBLN CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(C)Nc1ccccc1OCC ZINC000103919002 560734873 /nfs/dbraw/zinc/73/48/73/560734873.db2.gz AZAKSEXKTAFEAM-QNGOZBTKSA-N 0 2 420.538 5.584 40 10 HKCBLN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1OCC ZINC000103919002 560734874 /nfs/dbraw/zinc/73/48/74/560734874.db2.gz AZAKSEXKTAFEAM-QNGOZBTKSA-N 0 2 420.538 5.584 40 10 HKCBLN CC(Nc1ccc(Cl)cc1Cl)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1 ZINC000103920893 560735088 /nfs/dbraw/zinc/73/50/88/560735088.db2.gz ZCIVOJMVZMIYQA-QNGOZBTKSA-N 0 2 422.315 6.130 40 10 HKCBLN CC(=Nc1ccc(Cl)cc1Cl)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000103920893 560735090 /nfs/dbraw/zinc/73/50/90/560735090.db2.gz ZCIVOJMVZMIYQA-QNGOZBTKSA-N 0 2 422.315 6.130 40 10 HKCBLN CC(=Nc1cc(Cl)ccc1Cl)c1c(=O)n(-c2ccccc2)[nH]c1-c1ccccc1 ZINC000103920930 560735142 /nfs/dbraw/zinc/73/51/42/560735142.db2.gz ZTQYYLLXJNXDJR-QNGOZBTKSA-N 0 2 422.315 6.130 40 10 HKCBLN Cc1coc(NS(=O)(=O)c2ccc(NN=C3C=CC(=O)c4ncccc43)cc2)c1C ZINC000104090591 559157870 /nfs/dbraw/zinc/15/78/70/559157870.db2.gz VWGKRHZISCHYAY-VHXPQNKSSA-N 0 2 422.466 5.366 40 10 HKCBLN S=C(Nc1ccc(N=Nc2ccccc2)cc1)SCc1ccc2c(c1)OCO2 ZINC000104198464 559158884 /nfs/dbraw/zinc/15/88/84/559158884.db2.gz YRGIKPSOMAKLBL-VHXPQNKSSA-N 0 2 407.520 6.461 40 10 HKCBLN CCc1ccc(C2C(=O)c3c(c(-c4ccccc4)ccc3-c3ccccc3)C2=O)cc1 ZINC000105628324 560738966 /nfs/dbraw/zinc/73/89/66/560738966.db2.gz IIHYKAIDRWXTDC-UHFFFAOYSA-N 0 2 402.493 6.746 40 10 HKCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1OC(F)(F)F ZINC000112125805 560776673 /nfs/dbraw/zinc/77/66/73/560776673.db2.gz CNIMEMSSBAUVFK-RGEXLXHISA-N 0 2 403.404 5.474 40 10 HKCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1ccccc1OC(F)(F)F ZINC000112125805 560776674 /nfs/dbraw/zinc/77/66/74/560776674.db2.gz CNIMEMSSBAUVFK-RGEXLXHISA-N 0 2 403.404 5.474 40 10 HKCBLN CC(=Nc1ccc(Cl)cc1Cl)C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000112125921 560776700 /nfs/dbraw/zinc/77/67/00/560776700.db2.gz UUKSAJFIWHEWQP-YVLHZVERSA-N 0 2 405.241 5.010 40 10 HKCBLN CC(=Nc1ccc(Cl)cc1Cl)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112125921 560776701 /nfs/dbraw/zinc/77/67/01/560776701.db2.gz UUKSAJFIWHEWQP-YVLHZVERSA-N 0 2 405.241 5.010 40 10 HKCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112126430 560776877 /nfs/dbraw/zinc/77/68/77/560776877.db2.gz OPHPSPGDVMJZBY-UNOMPAQXSA-N 0 2 406.288 6.021 40 10 HKCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112126430 560776879 /nfs/dbraw/zinc/77/68/79/560776879.db2.gz OPHPSPGDVMJZBY-UNOMPAQXSA-N 0 2 406.288 6.021 40 10 HKCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112126441 560776865 /nfs/dbraw/zinc/77/68/65/560776865.db2.gz OMMLECTZGGCBJI-UNOMPAQXSA-N 0 2 406.288 6.021 40 10 HKCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112126441 560776867 /nfs/dbraw/zinc/77/68/67/560776867.db2.gz OMMLECTZGGCBJI-UNOMPAQXSA-N 0 2 406.288 6.021 40 10 HKCBLN CC(=Nc1cc(Cl)ccc1Oc1ccccc1)C1C(=O)N(c2ccccc2)N=C1C ZINC000112286100 560777864 /nfs/dbraw/zinc/77/78/64/560777864.db2.gz ZDPZVESEGUGGLB-KQWNVCNZSA-N 0 2 417.896 6.241 40 10 HKCBLN CC(=Nc1cc(Cl)ccc1Oc1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000112286100 560777866 /nfs/dbraw/zinc/77/78/66/560777866.db2.gz ZDPZVESEGUGGLB-KQWNVCNZSA-N 0 2 417.896 6.241 40 10 HKCBLN CC(=Nc1ccccc1Sc1ccccc1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O ZINC000112286214 560777878 /nfs/dbraw/zinc/77/78/78/560777878.db2.gz YFDTXJKCFGTSPF-KQWNVCNZSA-N 0 2 417.509 6.086 40 10 HKCBLN CCCc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)c(Cl)cc1OC ZINC000112286639 560777908 /nfs/dbraw/zinc/77/79/08/560777908.db2.gz VFGWNMKSJFMDSD-STZFKDTASA-N 0 2 413.905 5.246 40 10 HKCBLN CCCC1=NN(c2ccccc2)C(=O)C1C(C)=Nc1cc(OC)c(Cl)cc1OC ZINC000112286639 560777909 /nfs/dbraw/zinc/77/79/09/560777909.db2.gz VFGWNMKSJFMDSD-STZFKDTASA-N 0 2 413.905 5.246 40 10 HKCBLN CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccccc1OC(F)(F)F ZINC000112289517 560778174 /nfs/dbraw/zinc/77/81/74/560778174.db2.gz JVKULLKMJFUDIG-UYRXBGFRSA-N 0 2 421.394 5.613 40 10 HKCBLN CCCC1=NN(c2ccc(F)cc2)C(=O)C1C(C)=Nc1ccccc1OC(F)(F)F ZINC000112289517 560778175 /nfs/dbraw/zinc/77/81/75/560778175.db2.gz JVKULLKMJFUDIG-UYRXBGFRSA-N 0 2 421.394 5.613 40 10 HKCBLN CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112291134 560778203 /nfs/dbraw/zinc/77/82/03/560778203.db2.gz KRFREALACXIODZ-MOSHPQCFSA-N 0 2 418.324 5.891 40 10 HKCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1C(C)=Nc1cc(Cl)ccc1Cl ZINC000112291134 560778204 /nfs/dbraw/zinc/77/82/04/560778204.db2.gz KRFREALACXIODZ-MOSHPQCFSA-N 0 2 418.324 5.891 40 10 HKCBLN CCCc1[nH]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112291352 560778276 /nfs/dbraw/zinc/77/82/76/560778276.db2.gz UAKYZFNQZBRVDR-MOSHPQCFSA-N 0 2 418.324 5.891 40 10 HKCBLN CCCC1=NN(c2ccc(OC)cc2)C(=O)C1C(C)=Nc1ccc(Cl)cc1Cl ZINC000112291352 560778278 /nfs/dbraw/zinc/77/82/78/560778278.db2.gz UAKYZFNQZBRVDR-MOSHPQCFSA-N 0 2 418.324 5.891 40 10 HKCBLN O=C1/C(=C\c2c(Cl)cc(Cl)c(O)c2Cl)SC(=S)N1c1ccccc1 ZINC000113830530 560804995 /nfs/dbraw/zinc/80/49/95/560804995.db2.gz HAHCRDQTCDAFPL-WUXMJOGZSA-N 0 2 416.738 5.758 40 10 HKCBLN O=C1/C(=C\c2c(Cl)cc(Cl)c(O)c2Cl)SC(=S)N1C1CCCCC1 ZINC000113830669 560804987 /nfs/dbraw/zinc/80/49/87/560804987.db2.gz WZHYTOBAUYCKES-WUXMJOGZSA-N 0 2 422.786 5.886 40 10 HKCBLN O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cc(Cl)ccc1Cl ZINC000223251056 568542547 /nfs/dbraw/zinc/54/25/47/568542547.db2.gz GBDGTCCJGYNJRY-UHFFFAOYSA-N 0 2 419.742 5.571 40 10 HKCBLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1nc(-c2ccc(Cl)cc2)cs1 ZINC000223263025 568543214 /nfs/dbraw/zinc/54/32/14/568543214.db2.gz CSGYMKWDVYALAW-UHFFFAOYSA-N 0 2 422.959 5.396 40 10 HKCBLN O=C(c1ccccc1)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000223648680 568554922 /nfs/dbraw/zinc/55/49/22/568554922.db2.gz FPJVFLOGAJPJJM-UHFFFAOYSA-N 0 2 406.290 5.025 40 10 HKCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2ccc(C)c(Cl)c2)N=C1C ZINC000408536353 558477655 /nfs/dbraw/zinc/47/76/55/558477655.db2.gz WFSPLOZMSQRTLD-MOSHPQCFSA-N 0 2 419.916 5.169 40 10 HKCBLN CC1=NN(c2ccc(Br)c(C)c2C)C(=O)C1C=Nc1ccc(F)cc1F ZINC000408537271 558482129 /nfs/dbraw/zinc/48/21/29/558482129.db2.gz ZTVWLTZTQAMJLJ-ZROIWOOFSA-N 0 2 420.257 5.063 40 10 HKCBLN O=C1OC(c2ccc(Br)cc2)=C/C1=C/c1ccc(Br)cc1 ZINC000408722538 557770314 /nfs/dbraw/zinc/77/03/14/557770314.db2.gz JWTJYWGZTYVQID-LCYFTJDESA-N 0 2 406.073 5.193 40 10 HKCBLN Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2cccc3ccccc32)c1=O ZINC000408758047 558826337 /nfs/dbraw/zinc/82/63/37/558826337.db2.gz USIJATFKTMKMJV-KQWNVCNZSA-N 0 2 421.504 5.361 40 10 HKCBLN Cc1nn(-c2ccccc2)c(C)c1N=CC1C(=O)N(c2cccc3ccccc32)N=C1C ZINC000408758047 558826339 /nfs/dbraw/zinc/82/63/39/558826339.db2.gz USIJATFKTMKMJV-KQWNVCNZSA-N 0 2 421.504 5.361 40 10 HKCBLN Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])cc3)C(=O)N2c2ccccc2S)cc1 ZINC000408779577 560640917 /nfs/dbraw/zinc/64/09/17/560640917.db2.gz GBEUVEGPDINQFW-XMHGGMMESA-N 0 2 414.486 5.663 40 10 HKCBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000408984134 558836136 /nfs/dbraw/zinc/83/61/36/558836136.db2.gz HZYJBDXENYRZRE-JLPGSUDCSA-N 0 2 420.468 5.222 40 10 HKCBLN O=C1/C(=C/c2ccccc2)C=C(c2ccc(Cl)cc2)N1c1cc([N+](=O)[O-])ccc1O ZINC000408987018 560661761 /nfs/dbraw/zinc/66/17/61/560661761.db2.gz UPNFCZYOZQBWAX-SFQUDFHCSA-N 0 2 418.836 5.425 40 10 HKCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1cccc(C(F)(F)F)c1)C(F)(F)F ZINC000408999486 560663567 /nfs/dbraw/zinc/66/35/67/560663567.db2.gz CZWFHDKKEHKRHR-NXVVXOECSA-N 0 2 413.321 5.356 40 10 HKCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1cc(Cl)cc(Cl)c1)C(F)(F)F ZINC000409000084 560663704 /nfs/dbraw/zinc/66/37/04/560663704.db2.gz DOSHVCZRAZAFBR-NXVVXOECSA-N 0 2 414.214 5.644 40 10 HKCBLN CCCOc1ccc(N=C(c2c(C)[nH]n(-c3ccccc3)c2=O)C(F)(F)F)cc1 ZINC000409001576 558854988 /nfs/dbraw/zinc/85/49/88/558854988.db2.gz JELCEPFFODSQCU-HNENSFHCSA-N 0 2 403.404 5.126 40 10 HKCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1ccccc1C(F)(F)F)C(F)(F)F ZINC000409002023 558855928 /nfs/dbraw/zinc/85/59/28/558855928.db2.gz LQHUMRJXXCKLRR-NXVVXOECSA-N 0 2 413.321 5.356 40 10 HKCBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=Nc1cccc(Cl)c1Cl)C(F)(F)F ZINC000409002616 560664184 /nfs/dbraw/zinc/66/41/84/560664184.db2.gz ORKGJGCAYAJHDA-PEZBUJJGSA-N 0 2 414.214 5.644 40 10 HKCBLN Cc1ccc(CN2C(=O)/C(=C/c3cc(Cl)c(O)c(Cl)c3)SC2=S)cc1 ZINC000409050809 558895870 /nfs/dbraw/zinc/89/58/70/558895870.db2.gz AAJJAUBNNPZRRS-NVNXTCNLSA-N 0 2 410.347 5.409 40 10 HKCBLN O=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(c2ccccc2)=NN1c1ccccc1 ZINC000409079982 558926879 /nfs/dbraw/zinc/92/68/79/558926879.db2.gz HEUWKQIAASFNSE-BOPFTXTBSA-N 0 2 409.272 5.534 40 10 HKCBLN COc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)SC2=S)cc1 ZINC000409344367 560712140 /nfs/dbraw/zinc/71/21/40/560712140.db2.gz JEOZSPJTCAOXPQ-RIYZIHGNSA-N 0 2 412.319 5.113 40 10 HKCBLN