smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1cc(Cl)c(O)c(Cl)c1 ZINC000001266139 132243510 /nfs/dbraw/zinc/24/35/10/132243510.db2.gz QVRJNVCMDPWLRR-VZUCSPMQSA-N 0 2 411.241 4.510 50 10 HJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)c1 ZINC000009109468 132335754 /nfs/dbraw/zinc/33/57/54/132335754.db2.gz SLXDNOTYQDXJOY-RCCKNPSSSA-N 0 2 421.456 4.810 50 10 HJCALN CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000000970746 521297190 /nfs/dbraw/zinc/29/71/90/521297190.db2.gz LICYIYAAMQMKJL-CPNJWEJPSA-N 0 2 420.852 4.558 50 10 HJCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000013810322 558595441 /nfs/dbraw/zinc/59/54/41/558595441.db2.gz KDPFFLQVSIFHFE-BOPFTXTBSA-N 0 2 410.788 4.610 50 10 HJCALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2)o1 ZINC000000669318 568460497 /nfs/dbraw/zinc/46/04/97/568460497.db2.gz XIVNLCQGJACNPA-GDNBJRDFSA-N 0 2 417.223 4.854 50 10 HJCALN CC(C)C(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171974 568948337 /nfs/dbraw/zinc/94/83/37/568948337.db2.gz OVHTXSKBEMIRAI-HXUWFJFHSA-N 0 2 407.470 4.834 50 10 HJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)C2=O)cc1 ZINC000006843782 132319044 /nfs/dbraw/zinc/31/90/44/132319044.db2.gz VTQDACOIJMSJAU-QNGOZBTKSA-N 0 2 414.417 4.994 50 10 HJCALN O=C1/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC(=S)N1c1cccc2ccccc21 ZINC000013943410 558605400 /nfs/dbraw/zinc/60/54/00/558605400.db2.gz SGXJSZMVNMCGPW-WOJGMQOQSA-N 0 2 408.460 4.859 50 10 HJCALN O=[N+]([O-])c1ccc([O-])c(C2N(Cc3ccccc3)CCC[N@@H+]2Cc2ccccc2)c1 ZINC000019325027 558867677 /nfs/dbraw/zinc/86/76/77/558867677.db2.gz LYJQWKKEMHCPTI-UHFFFAOYSA-N 0 2 403.482 4.707 50 10 HJCALN O=[N+]([O-])c1ccc([O-])c(C2N(Cc3ccccc3)CCC[N@H+]2Cc2ccccc2)c1 ZINC000019325027 558867678 /nfs/dbraw/zinc/86/76/78/558867678.db2.gz LYJQWKKEMHCPTI-UHFFFAOYSA-N 0 2 403.482 4.707 50 10 HJCALN CCOC(=O)c1c(CC(C)C)csc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000100508170 559135987 /nfs/dbraw/zinc/13/59/87/559135987.db2.gz XZOGTBCMDDOXLU-LDADJPATSA-N 0 2 411.527 4.842 50 10 HJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Cl)c1O ZINC000038170613 568974522 /nfs/dbraw/zinc/97/45/22/568974522.db2.gz IHQDPRAKUJMXOF-MLPAPPSSSA-N 0 2 421.236 4.604 50 10 HJCALN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc12 ZINC000004209212 132273067 /nfs/dbraw/zinc/27/30/67/132273067.db2.gz AJTSCCKXHDIXOD-CPNJWEJPSA-N 0 2 420.852 4.558 50 10 HJCALN CC[C@@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000005024780 132298656 /nfs/dbraw/zinc/29/86/56/132298656.db2.gz OTCLIHGIDCLIND-VULIGXMUSA-N 0 2 419.525 4.713 50 10 HJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc4ccccc4c3)C2=O)c1 ZINC000009265348 132338001 /nfs/dbraw/zinc/33/80/01/132338001.db2.gz BQJZLULGMNDVLW-KQWNVCNZSA-N 0 2 421.456 4.605 50 10 HJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000033351124 559066893 /nfs/dbraw/zinc/06/68/93/559066893.db2.gz CBXOHSKAYOMVEB-UDWIEESQSA-N 0 2 421.403 4.879 50 10 HJCALN COc1cc([N+](=O)[O-])c(Cl)cc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000100087721 559127054 /nfs/dbraw/zinc/12/70/54/559127054.db2.gz WWBOCZNMHVYQBA-LCYFTJDESA-N 0 2 421.240 4.629 50 10 HJCALN O=C1Nc2ccc(S(=O)(=O)Nc3cc(Cl)c(O)c4ccccc34)c3cccc1c23 ZINC000002497240 568776419 /nfs/dbraw/zinc/77/64/19/568776419.db2.gz PWVPVPJXCKMXDA-UHFFFAOYSA-N 0 2 424.865 4.719 50 10 HJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000002213349 132249584 /nfs/dbraw/zinc/24/95/84/132249584.db2.gz WMOQBRXGASKQIG-GZTJUZNOSA-N 0 2 421.340 4.501 50 10 HJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cccc(Oc2ccccc2)c1 ZINC000004209221 132273073 /nfs/dbraw/zinc/27/30/73/132273073.db2.gz NGINYNIDBPCKCW-XSFVSMFZSA-N 0 2 418.836 4.799 50 10 HJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2Sc2ccccc2)C1=O ZINC000006479471 132311152 /nfs/dbraw/zinc/31/11/52/132311152.db2.gz FZLYISOXUHQWCP-CYVLTUHYSA-N 0 2 414.486 4.813 50 10 HJCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)c1 ZINC000009164768 132336879 /nfs/dbraw/zinc/33/68/79/132336879.db2.gz DBPGPVGGBOATJV-UYRXBGFRSA-N 0 2 420.396 4.991 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)CCCCC2 ZINC000100885199 560761943 /nfs/dbraw/zinc/76/19/43/560761943.db2.gz JLZCLJZLBAMYKS-JXAWBTAJSA-N 0 2 423.538 4.912 50 10 HJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccccc2Sc2ccccc2)C1=O ZINC000003363444 560888245 /nfs/dbraw/zinc/88/82/45/560888245.db2.gz FZLYISOXUHQWCP-XDJHFCHBSA-N 0 2 414.486 4.813 50 10 HJCALN COc1ccc(N=C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2ccccc2)c(OC)c1 ZINC000100510023 560725461 /nfs/dbraw/zinc/72/54/61/560725461.db2.gz YWTBZZFYOYZOJI-VHXPQNKSSA-N 0 2 413.477 4.950 50 10 HJCALN CC(=O)c1sc(NS(=O)(=O)c2ccc(C(C)C)cc2)nc1-c1ccccc1 ZINC000012785032 568959600 /nfs/dbraw/zinc/95/96/00/568959600.db2.gz FQDSMZDYJPIKRW-UHFFFAOYSA-N 0 2 400.525 4.937 50 10 HJCALN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)o1 ZINC000015722900 568977750 /nfs/dbraw/zinc/97/77/50/568977750.db2.gz BVJNGWZNCPYMFE-PDGQHHTCSA-N 0 2 417.377 4.670 50 10 HJCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc1 ZINC000006263193 132310048 /nfs/dbraw/zinc/31/00/48/132310048.db2.gz AGXWWAUSOBQQID-NDENLUEZSA-N 0 2 412.449 4.774 50 10 HJCALN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000032933586 520892291 /nfs/dbraw/zinc/89/22/91/520892291.db2.gz SFSDWADAZQOLIY-PDGQHHTCSA-N 0 2 403.394 4.675 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)C2=O)cc1 ZINC000009076058 536184102 /nfs/dbraw/zinc/18/41/02/536184102.db2.gz GXMYHVRCCHZRJQ-AQTBWJFISA-N 0 2 420.852 4.829 50 10 HJCALN CC(C)n1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000017209092 558825833 /nfs/dbraw/zinc/82/58/33/558825833.db2.gz PPAONIPTQAXLMD-WQRHYEAKSA-N 0 2 407.857 4.746 50 10 HJCALN CCN(CC)P(=N/N=N/C(=O)c1ccccc1O)(N(CC)CC)N(CC)CC ZINC000004728168 558985081 /nfs/dbraw/zinc/98/50/81/558985081.db2.gz ZBYVLNWWQZUTLI-QZQOTICOSA-N 0 2 410.503 4.871 50 10 HJCALN CCOc1ccc(-n2cccc2C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000020210231 568594361 /nfs/dbraw/zinc/59/43/61/568594361.db2.gz OZTVSMMDVZFSNK-ZHZULCJRSA-N 0 2 419.412 4.522 50 10 HJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCCCCC3)cc2)C1=O ZINC000009245604 132337540 /nfs/dbraw/zinc/33/75/40/132337540.db2.gz BAFZPVVGTWOELF-SILNSSARSA-N 0 2 403.482 4.882 50 10 HJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)Cc3ccccc3-4)C2=O)cc1 ZINC000009300470 132338205 /nfs/dbraw/zinc/33/82/05/132338205.db2.gz KSHSOTIGNQVPKN-XKZIYDEJSA-N 0 2 410.429 4.773 50 10 HJCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1cc(-c2cccs2)nc2ccccc21 ZINC000034864581 558785891 /nfs/dbraw/zinc/78/58/91/558785891.db2.gz DCUMYJCKFBOFFC-UHFFFAOYSA-N 0 2 405.435 4.507 50 10 HJCALN CCCc1sc(N=CC2C(=O)N(c3ccccc3)N=C2C)c(C(=O)OCC)c1C ZINC000100514130 559136102 /nfs/dbraw/zinc/13/61/02/559136102.db2.gz GTLCEXHKCQKOMV-GHRIWEEISA-N 0 2 411.527 4.904 50 10 HJCALN COc1cc([N+](=O)[O-])c(Cl)cc1N=CC1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000101124944 560788212 /nfs/dbraw/zinc/78/82/12/560788212.db2.gz WWBOCZNMHVYQBA-UKTHLTGXSA-N 0 2 421.240 4.629 50 10 HJCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000000669304 568460426 /nfs/dbraw/zinc/46/04/26/568460426.db2.gz BRKPIYXJDNCOEP-GDNBJRDFSA-N 0 2 417.223 4.854 50 10 HJCALN Cc1sc(NS(=O)(=O)c2ccc(Br)cc2)nc1-c1ccccc1 ZINC000000668158 568460505 /nfs/dbraw/zinc/46/05/05/568460505.db2.gz ABMBOFBRWQCZPY-UHFFFAOYSA-N 0 2 409.330 4.682 50 10 HJCALN CCCC(=O)N[C@@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000001158241 568775252 /nfs/dbraw/zinc/77/52/52/568775252.db2.gz VZEFETGISLDNBK-NRFANRHFSA-N 0 2 407.470 4.978 50 10 HJCALN O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1cccc2cccnc21 ZINC000028226779 568782702 /nfs/dbraw/zinc/78/27/02/568782702.db2.gz QHYUXKBVCCWYFA-UHFFFAOYSA-N 0 2 401.900 4.813 50 10 HJCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1C(C)C ZINC000012464552 132361019 /nfs/dbraw/zinc/36/10/19/132361019.db2.gz VUQKVESYGRULNK-NTEUORMPSA-N 0 2 420.296 4.659 50 10 HJCALN CCCCC(=O)N[C@@H](/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002815030 557394911 /nfs/dbraw/zinc/39/49/11/557394911.db2.gz HIWLPHWNQGEALE-HYSAVQALSA-N 0 2 405.454 4.910 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccccc4)o3)C2=O)cc1Cl ZINC000004473628 132277507 /nfs/dbraw/zinc/27/75/07/132277507.db2.gz XGUWLMINFMVXNV-ATVHPVEESA-N 0 2 406.825 4.575 50 10 HJCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(OC)c1 ZINC000033342700 132789063 /nfs/dbraw/zinc/78/90/63/132789063.db2.gz IYTFLVDIBMQATD-MOSHPQCFSA-N 0 2 421.497 4.665 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000009427775 536184249 /nfs/dbraw/zinc/18/42/49/536184249.db2.gz FMAZQFFSLVAUBJ-UYRXBGFRSA-N 0 2 420.852 4.829 50 10 HJCALN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1cccc(Br)c1 ZINC000001514374 560728507 /nfs/dbraw/zinc/72/85/07/560728507.db2.gz PJYPTEYILHCTOR-UHFFFAOYSA-N 0 2 413.293 4.513 50 10 HJCALN Cc1ccc([C@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000020032778 568586455 /nfs/dbraw/zinc/58/64/55/568586455.db2.gz CGGXCXPHBSJAAN-NRFANRHFSA-N 0 2 419.481 4.943 50 10 HJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@H](CC(C)C)C(=O)[O-])c2oc1=O ZINC000035686312 569050675 /nfs/dbraw/zinc/05/06/75/569050675.db2.gz OOSUVHAVUXECOP-LJQANCHMSA-N 0 2 403.519 4.519 50 10 HJCALN CCCn1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 ZINC000005100963 132301647 /nfs/dbraw/zinc/30/16/47/132301647.db2.gz QAHDDVPWOIDADT-DEDYPNTBSA-N 0 2 401.466 4.539 50 10 HJCALN COc1ccccc1C=C1C(=O)NC(=O)N(c2cc(C(F)(F)F)ccc2Cl)C1=O ZINC000033414482 536982223 /nfs/dbraw/zinc/98/22/23/536982223.db2.gz URVWHSWBVUMJHG-WQLSENKSSA-N 0 2 424.762 4.874 50 10 HJCALN O=C([O-])c1ccc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000004450531 557555575 /nfs/dbraw/zinc/55/55/75/557555575.db2.gz HUQNLMOVZHOLQY-IBGZPJMESA-N 0 2 405.841 4.889 50 10 HJCALN CCOC(=O)c1c(CC(C)C)csc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000101395380 560794230 /nfs/dbraw/zinc/79/42/30/560794230.db2.gz XZOGTBCMDDOXLU-PDGQHHTCSA-N 0 2 411.527 4.842 50 10 HJCALN O=C(N[C@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000020032755 568586476 /nfs/dbraw/zinc/58/64/76/568586476.db2.gz ZVBXVURVEYIRNO-HXUWFJFHSA-N 0 2 405.454 4.635 50 10 HJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)ccc1O ZINC000038168342 568974162 /nfs/dbraw/zinc/97/41/62/568974162.db2.gz DISXPUINSCGKJX-GHXNOFRVSA-N 0 2 421.236 4.604 50 10 HJCALN O=C(NN1C(=O)/C(=C/c2cccc3ccccc23)SC1=S)c1ccccc1F ZINC000001465903 568990897 /nfs/dbraw/zinc/99/08/97/568990897.db2.gz UHZYIXLSKKQGTH-PDGQHHTCSA-N 0 2 408.479 4.525 50 10 HJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000008737884 571109873 /nfs/dbraw/zinc/10/98/73/571109873.db2.gz WMOQBRXGASKQIG-BOPFTXTBSA-N 0 2 421.340 4.501 50 10 HJCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc1 ZINC000001261857 132243286 /nfs/dbraw/zinc/24/32/86/132243286.db2.gz AGXWWAUSOBQQID-UDWIEESQSA-N 0 2 412.449 4.774 50 10 HJCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Cl)cc1Cl ZINC000000686938 557058885 /nfs/dbraw/zinc/05/88/85/557058885.db2.gz XKUJYLVQVCUMFI-VZUCSPMQSA-N 0 2 402.064 4.762 50 10 HJCALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1cc(Br)cc2cccnc21 ZINC000100943108 560763574 /nfs/dbraw/zinc/76/35/74/560763574.db2.gz ZRABDBKFLXJLTI-ATVHPVEESA-N 0 2 407.271 4.716 50 10 HJCALN CCCCC(=O)N[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002998931 568836704 /nfs/dbraw/zinc/83/67/04/568836704.db2.gz UJVKVMVMEOBSPC-LJQANCHMSA-N 0 2 413.861 4.898 50 10 HJCALN C[NH+](C)c1ccc(-n2c(CCC(=O)[O-])ccc2-c2ccc(Br)cc2)cc1 ZINC000003634715 568865411 /nfs/dbraw/zinc/86/54/11/568865411.db2.gz SOMFVEOYCTXOMK-UHFFFAOYSA-N 0 2 413.315 4.990 50 10 HJCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000006997626 569197250 /nfs/dbraw/zinc/19/72/50/569197250.db2.gz CTIPQNKZAFRNJJ-GDNBJRDFSA-N 0 2 417.223 4.854 50 10 HJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)c1 ZINC000013552832 558539513 /nfs/dbraw/zinc/53/95/13/558539513.db2.gz ORQCSLNDJNYXIC-XDHOZWIPSA-N 0 2 420.852 4.883 50 10 HJCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)C1=O ZINC000017045302 558812961 /nfs/dbraw/zinc/81/29/61/558812961.db2.gz KKBJKSJVJPXCRA-QGOAFFKASA-N 0 2 404.397 4.519 50 10 HJCALN CC(=O)c1cccc(N[C@@H](c2cc([N+](=O)[O-])ccc2O)n2cnc3ccccc32)c1 ZINC000096602208 558981322 /nfs/dbraw/zinc/98/13/22/558981322.db2.gz CNYZJWJFMMCNBF-JOCHJYFZSA-N 0 2 402.410 4.512 50 10 HJCALN O=C1C(=CNc2cccc(F)c2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000100418488 559135004 /nfs/dbraw/zinc/13/50/04/559135004.db2.gz UMTLWDHWXVSACI-FMIVXFBMSA-N 0 2 406.364 4.696 50 10 HJCALN O=S(=O)(Nc1cc(Cl)ccc1Oc1ccccc1)c1cccc2nsnc21 ZINC000019077262 568750760 /nfs/dbraw/zinc/75/07/60/568750760.db2.gz YZACUYHBGHOUAE-UHFFFAOYSA-N 0 2 417.899 4.938 50 10 HJCALN CC(C)C(=O)N[C@@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004171973 568948348 /nfs/dbraw/zinc/94/83/48/568948348.db2.gz OVHTXSKBEMIRAI-FQEVSTJZSA-N 0 2 407.470 4.834 50 10 HJCALN Cc1oc2c(ccc([O-])c2C[NH+]2C[C@@H](C)O[C@H](C)C2)c(=O)c1-c1ccccc1Cl ZINC000014182626 569258778 /nfs/dbraw/zinc/25/87/78/569258778.db2.gz BHFGZDIJYNCEKK-ZIAGYGMSSA-N 0 2 413.901 4.737 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(SC4CCCCC4)o3)C2=O)cc1 ZINC000005025771 132298675 /nfs/dbraw/zinc/29/86/75/132298675.db2.gz CLCNRFKMSYWXRP-AQTBWJFISA-N 0 2 410.495 4.679 50 10 HJCALN O=C([O-])c1ccc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1 ZINC000005049594 557630135 /nfs/dbraw/zinc/63/01/35/557630135.db2.gz HUQNLMOVZHOLQY-LJQANCHMSA-N 0 2 405.841 4.889 50 10 HJCALN O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)c(F)c1F ZINC000058701178 558929387 /nfs/dbraw/zinc/92/93/87/558929387.db2.gz QHKVIFKLDZUTIF-UHFFFAOYSA-N 0 2 404.822 4.682 50 10 HJCALN CCOc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000033316171 559055539 /nfs/dbraw/zinc/05/55/39/559055539.db2.gz HIEHQMIFYVYWSU-ZROIWOOFSA-N 0 2 405.237 4.899 50 10 HJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@H](C(=O)[O-])[C@H](C)CC)c2oc1=O ZINC000011866847 559264368 /nfs/dbraw/zinc/26/43/68/559264368.db2.gz YYECOTLRINGOBL-VLIAUNLRSA-N 0 2 403.519 4.519 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)C[C@H](C)CC2 ZINC000044827082 560897387 /nfs/dbraw/zinc/89/73/87/560897387.db2.gz XGGJLPOBLGRIPP-QFGUUYLXSA-N 0 2 423.538 4.768 50 10 HJCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002359040 132253206 /nfs/dbraw/zinc/25/32/06/132253206.db2.gz QIWDJKHFOOVEES-HMMYKYKNSA-N 0 2 407.429 4.706 50 10 HJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccc(Oc4ccccc4)c3)C2=O)c1 ZINC000004209101 132273060 /nfs/dbraw/zinc/27/30/60/132273060.db2.gz VTSRVEFOMDGZOE-PXLXIMEGSA-N 0 2 412.445 4.762 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3F)C2=O)cc1 ZINC000002235332 536184361 /nfs/dbraw/zinc/18/43/61/536184361.db2.gz RRQRJMUZVMSXDY-XSFVSMFZSA-N 0 2 417.440 4.745 50 10 HJCALN CCCCC(=O)N[C@H](/C=C/c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002815032 557394908 /nfs/dbraw/zinc/39/49/08/557394908.db2.gz HIWLPHWNQGEALE-JXOMPUQVSA-N 0 2 405.454 4.910 50 10 HJCALN CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O ZINC000004704554 557584732 /nfs/dbraw/zinc/58/47/32/557584732.db2.gz VGKUWGPJFCCCLR-KGENOOAVSA-N 0 2 414.461 4.522 50 10 HJCALN O=C1C(=CNc2cccc(F)c2)C(C(F)(F)F)=NN1c1nc2ccccc2s1 ZINC000100418492 559199307 /nfs/dbraw/zinc/19/93/07/559199307.db2.gz UMTLWDHWXVSACI-XFXZXTDPSA-N 0 2 406.364 4.696 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)CCCC2 ZINC000100922619 560763227 /nfs/dbraw/zinc/76/32/27/560763227.db2.gz SZVZGMCVCFVERM-GHRIWEEISA-N 0 2 409.511 4.522 50 10 HJCALN O=S(=O)(Nc1nc2c(s1)COc1ccccc1-2)c1cccc(Cl)c1Cl ZINC000012692998 568915737 /nfs/dbraw/zinc/91/57/37/568915737.db2.gz XSVSZJNAKOGIQQ-UHFFFAOYSA-N 0 2 413.307 4.810 50 10 HJCALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 ZINC000002264068 132250780 /nfs/dbraw/zinc/25/07/80/132250780.db2.gz AIBUPZKYGNNCRX-DEDYPNTBSA-N 0 2 401.466 4.539 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4[nH]c3-c3ccccc3)C2=O)cc1 ZINC000009318072 132338489 /nfs/dbraw/zinc/33/84/89/132338489.db2.gz CTSIZGIRCMHWOH-RCCKNPSSSA-N 0 2 421.456 4.810 50 10 HJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2c3ccccc3[nH]c2-c2ccccc2)C1=O ZINC000009331439 132338792 /nfs/dbraw/zinc/33/87/92/132338792.db2.gz FMAZQGAUXTVVGQ-HMMYKYKNSA-N 0 2 421.456 4.810 50 10 HJCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)c1 ZINC000011852664 132351344 /nfs/dbraw/zinc/35/13/44/132351344.db2.gz MXWSWOIUKUTNDX-HAHDFKILSA-N 0 2 422.440 4.668 50 10 HJCALN Cc1cc(S(=O)(=O)Nc2nc(-c3ccc(F)c(F)c3)c(C)s2)c(C)s1 ZINC000032717132 525423350 /nfs/dbraw/zinc/42/33/50/525423350.db2.gz XNRJAGHCUCVXJQ-UHFFFAOYSA-N 0 2 400.497 4.876 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)CCCC2 ZINC000100498044 559135725 /nfs/dbraw/zinc/13/57/25/559135725.db2.gz SZVZGMCVCFVERM-LGMDPLHJSA-N 0 2 409.511 4.522 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCCC2 ZINC000100695099 559137996 /nfs/dbraw/zinc/13/79/96/559137996.db2.gz VFGCIZXKYSPXCD-AQTBWJFISA-N 0 2 423.538 4.831 50 10 HJCALN O=C(N[C@@H](c1ccccc1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000020032750 568586472 /nfs/dbraw/zinc/58/64/72/568586472.db2.gz ZVBXVURVEYIRNO-FQEVSTJZSA-N 0 2 405.454 4.635 50 10 HJCALN CCC(=O)N[C@H](c1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000027571732 569374707 /nfs/dbraw/zinc/37/47/07/569374707.db2.gz RUOSOTCKZCZIEZ-QGZVFWFLSA-N 0 2 420.252 4.771 50 10 HJCALN Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c2ccccc21 ZINC000013773960 558592162 /nfs/dbraw/zinc/59/21/62/558592162.db2.gz BGEJYZIQHPWCGY-SXGWCWSVSA-N 0 2 413.355 4.704 50 10 HJCALN CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000035464033 558792200 /nfs/dbraw/zinc/79/22/00/558792200.db2.gz SFSDWADAZQOLIY-LDADJPATSA-N 0 2 403.394 4.675 50 10 HJCALN CCCCC(=O)N[C@@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002999903 568836652 /nfs/dbraw/zinc/83/66/52/568836652.db2.gz UUDZWKWHQOPGHX-IBGZPJMESA-N 0 2 413.861 4.898 50 10 HJCALN Fc1ccc(NC(=S)NN=c2nnc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1 ZINC000000642504 557033159 /nfs/dbraw/zinc/03/31/59/557033159.db2.gz CVMMWULDZISRBZ-UHFFFAOYSA-N 0 2 416.485 4.658 50 10 HJCALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000000669316 557047564 /nfs/dbraw/zinc/04/75/64/557047564.db2.gz XIVNLCQGJACNPA-XNTDXEJSSA-N 0 2 417.223 4.854 50 10 HJCALN CCc1ccccc1-n1c(C)cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c1C ZINC000013801178 558594858 /nfs/dbraw/zinc/59/48/58/558594858.db2.gz UOTODCZVOQQUCC-QNGOZBTKSA-N 0 2 413.477 4.527 50 10 HJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc(Cl)cc3)C2=O)c1 ZINC000002982331 132261329 /nfs/dbraw/zinc/26/13/29/132261329.db2.gz VDVWQNLDOXFXFD-CPNJWEJPSA-N 0 2 405.841 4.946 50 10 HJCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)Cc2ccccc2-3)C1=O ZINC000008837629 132333698 /nfs/dbraw/zinc/33/36/98/132333698.db2.gz HCEOZBFFTUWIRJ-MOSHPQCFSA-N 0 2 410.429 4.773 50 10 HJCALN Cc1ccc([C@@H](NC(=O)C2CCCCC2)c2cc([N+](=O)[O-])c3cccnc3c2O)cc1 ZINC000020032774 525767515 /nfs/dbraw/zinc/76/75/15/525767515.db2.gz CGGXCXPHBSJAAN-OAQYLSRUSA-N 0 2 419.481 4.943 50 10 HJCALN CCCCN1CCc2cc(C=C3C(=O)NC(=O)N(c4ccccc4C)C3=O)ccc21 ZINC000033365792 559069010 /nfs/dbraw/zinc/06/90/10/559069010.db2.gz CNXJLJRLEOYICN-CYVLTUHYSA-N 0 2 403.482 4.664 50 10 HJCALN O=C(N[C@@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000020032794 568586457 /nfs/dbraw/zinc/58/64/57/568586457.db2.gz PGQBDNDYKVETGQ-GOSISDBHSA-N 0 2 411.483 4.696 50 10 HJCALN CC(C)Sc1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000064747833 569089092 /nfs/dbraw/zinc/08/90/92/569089092.db2.gz HQAIJCVKMJPFKZ-UHFFFAOYSA-N 0 2 422.582 4.602 50 10 HJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000001310333 132243865 /nfs/dbraw/zinc/24/38/65/132243865.db2.gz RGTUCMAZPAQGOE-MOSHPQCFSA-N 0 2 419.868 4.618 50 10 HJCALN Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc5nonc54)cc3)sc2c1 ZINC000001040200 557152871 /nfs/dbraw/zinc/15/28/71/557152871.db2.gz WTIOYCHYHAULIS-UHFFFAOYSA-N 0 2 422.491 4.609 50 10 HJCALN CCOc1ccccc1-n1cccc1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000020210236 568594467 /nfs/dbraw/zinc/59/44/67/568594467.db2.gz SRIRTVRBEPFZPP-JXAWBTAJSA-N 0 2 419.412 4.522 50 10 HJCALN CCCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000001158242 568775274 /nfs/dbraw/zinc/77/52/74/568775274.db2.gz VZEFETGISLDNBK-OAQYLSRUSA-N 0 2 407.470 4.978 50 10 HJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@@H](C(=O)[O-])[C@H](C)CC)c2oc1=O ZINC000002145802 569289701 /nfs/dbraw/zinc/28/97/01/569289701.db2.gz YYECOTLRINGOBL-JLTOFOAXSA-N 0 2 403.519 4.519 50 10 biogenic HJCALN CCC(=O)N[C@@H](c1ccc(Cl)cc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000027571730 569374692 /nfs/dbraw/zinc/37/46/92/569374692.db2.gz RUOSOTCKZCZIEZ-KRWDZBQOSA-N 0 2 420.252 4.771 50 10 HJCALN O=c1c(N=Nc2ccc(O)cc2Cl)c(Nc2ccccc2)[nH]n1-c1ccccc1 ZINC000102151966 560808293 /nfs/dbraw/zinc/80/82/93/560808293.db2.gz JFOBTTSYUUNDBN-WWDJGNSZSA-N 0 2 405.845 4.970 50 10 HJCALN CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013369894 569412733 /nfs/dbraw/zinc/41/27/33/569412733.db2.gz LICYIYAAMQMKJL-UYRXBGFRSA-N 0 2 420.852 4.558 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1Cl ZINC000008914476 132334104 /nfs/dbraw/zinc/33/41/04/132334104.db2.gz QJBPURSVADGRHJ-XFFZJAGNSA-N 0 2 409.623 4.511 50 10 HJCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C2=O)c1 ZINC000009244844 132337531 /nfs/dbraw/zinc/33/75/31/132337531.db2.gz SDRKANAWVYASOQ-QNGOZBTKSA-N 0 2 419.481 4.582 50 10 HJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccc4ccccc4c3)C2=O)c1 ZINC000009934894 132344199 /nfs/dbraw/zinc/34/41/99/132344199.db2.gz BQJZLULGMNDVLW-XQNSMLJCSA-N 0 2 421.456 4.605 50 10 HJCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2-c2ccc3ccccc3c2)C1=O ZINC000009934896 132344227 /nfs/dbraw/zinc/34/42/27/132344227.db2.gz NLCSUXVGAKCSIK-CJLVFECKSA-N 0 2 421.456 4.605 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)cc1 ZINC000000843323 524925072 /nfs/dbraw/zinc/92/50/72/524925072.db2.gz KTLFPJFQSWYVNN-LDADJPATSA-N 0 2 417.377 4.670 50 10 HJCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1cccc(Cl)c1 ZINC000033149444 527046223 /nfs/dbraw/zinc/04/62/23/527046223.db2.gz OUFVJJMMTZPWHK-NTEUORMPSA-N 0 2 405.635 4.609 50 10 HJCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000017046031 558812975 /nfs/dbraw/zinc/81/29/75/558812975.db2.gz OFMYSENRZKUNMG-VGOFMYFVSA-N 0 2 419.264 4.693 50 10 HJCALN CC1=NN(c2ccc(Br)cc2C)C(=O)C1C=Nc1ccc(F)cc1F ZINC000103646285 559156613 /nfs/dbraw/zinc/15/66/13/559156613.db2.gz OYBBVBLATZFPNO-ZROIWOOFSA-N 0 2 406.230 4.754 50 10 HJCALN CC1=NN(c2ccccc2C)C(=O)C1C=Nc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000101141790 560788503 /nfs/dbraw/zinc/78/85/03/560788503.db2.gz PNYLNAMZXXJRGA-UKTHLTGXSA-N 0 2 405.241 4.929 50 10 HJCALN CC(C)(C)c1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(C(C)(C)C)c1O ZINC000002475318 568774017 /nfs/dbraw/zinc/77/40/17/568774017.db2.gz NVLZBSOHGHZMCQ-UHFFFAOYSA-N 0 2 406.504 4.696 50 10 HJCALN O=S(=O)(Nc1nc2c(s1)COc1ccccc1-2)c1cc(Cl)ccc1Cl ZINC000012680212 568907571 /nfs/dbraw/zinc/90/75/71/568907571.db2.gz IFQSCFAZFQODMV-UHFFFAOYSA-N 0 2 413.307 4.810 50 10 HJCALN CCOc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000009044037 132227994 /nfs/dbraw/zinc/22/79/94/132227994.db2.gz QFDPJJVKNUPVJL-YBEGLDIGSA-N 0 2 404.344 4.611 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Sc4ccccc4)o3)C2=O)cc1 ZINC000009075913 536184271 /nfs/dbraw/zinc/18/42/71/536184271.db2.gz WJNBAZUTAPAPDG-RGEXLXHISA-N 0 2 418.474 4.660 50 10 HJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2O)o1 ZINC000035337436 558790379 /nfs/dbraw/zinc/79/03/79/558790379.db2.gz BZKQCNGEUIJYDH-XDHOZWIPSA-N 0 2 417.421 4.983 50 10 HJCALN CC1=NN(c2ccc(Br)cc2C)C(=O)C1C=Nc1ccc(F)cc1F ZINC000017193968 558825431 /nfs/dbraw/zinc/82/54/31/558825431.db2.gz OYBBVBLATZFPNO-NTEUORMPSA-N 0 2 406.230 4.754 50 10 HJCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C\c1ccc(Cl)cc1Cl ZINC000033334447 559063469 /nfs/dbraw/zinc/06/34/69/559063469.db2.gz XKUJYLVQVCUMFI-WZUFQYTHSA-N 0 2 402.064 4.762 50 10 HJCALN COc1ccc(-c2csc(NS(=O)(=O)c3ccccc3Cl)n2)cc1Cl ZINC000170594055 569241309 /nfs/dbraw/zinc/24/13/09/569241309.db2.gz QNZDEPPVGLZALJ-UHFFFAOYSA-N 0 2 415.323 4.926 50 10 HJCALN CCCCCCc1c(C)c2ccc(O)c(C[NH2+][C@@H](C(=O)[O-])[C@@H](C)CC)c2oc1=O ZINC000012661672 569402704 /nfs/dbraw/zinc/40/27/04/569402704.db2.gz YYECOTLRINGOBL-VBKZILBWSA-N 0 2 403.519 4.519 50 10 biogenic HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000000843329 524926008 /nfs/dbraw/zinc/92/60/08/524926008.db2.gz MBJHPHBCKZUNPV-LDADJPATSA-N 0 2 406.825 4.575 50 10 HJCALN Cc1ccc(S(=O)(=O)Nc2nc(-c3c(F)c(F)c(F)c(F)c3F)cs2)cc1 ZINC000002817385 557395457 /nfs/dbraw/zinc/39/54/57/557395457.db2.gz PVFBKUDGPSPSPS-UHFFFAOYSA-N 0 2 420.384 4.615 50 10 HJCALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000013809797 558595282 /nfs/dbraw/zinc/59/52/82/558595282.db2.gz BSWHVXJPEOAUBZ-YBEGLDIGSA-N 0 2 424.254 4.746 50 10 HJCALN CC(=O)n1cc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000017045874 558812992 /nfs/dbraw/zinc/81/29/92/558812992.db2.gz IFQKHUPEEXMRRY-RQZCQDPDSA-N 0 2 421.840 4.770 50 10 HJCALN O=C(NN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S)c1ccccc1F ZINC000001465902 560558077 /nfs/dbraw/zinc/55/80/77/560558077.db2.gz UHZYIXLSKKQGTH-LDADJPATSA-N 0 2 408.479 4.525 50 10 HJCALN CCCCC(=O)N[C@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002999904 568836727 /nfs/dbraw/zinc/83/67/27/568836727.db2.gz UUDZWKWHQOPGHX-LJQANCHMSA-N 0 2 413.861 4.898 50 10 HJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/c1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1 ZINC000036153501 569101377 /nfs/dbraw/zinc/10/13/77/569101377.db2.gz FTKWYCDIMDKEFW-XDHOZWIPSA-N 0 2 417.421 4.983 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3c4ccccc4cc4ccccc43)C2=O)cc1 ZINC000006167809 132309411 /nfs/dbraw/zinc/30/94/11/132309411.db2.gz LJFHEPPSISXOHF-HAHDFKILSA-N 0 2 406.441 4.968 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)cc1 ZINC000009428601 536183913 /nfs/dbraw/zinc/18/39/13/536183913.db2.gz IVYQGCRDYFUCDJ-UYRXBGFRSA-N 0 2 420.852 4.829 50 10 HJCALN Cc1oc2c(ccc([O-])c2C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(=O)c1-c1ccccc1Cl ZINC000014182630 569258782 /nfs/dbraw/zinc/25/87/82/569258782.db2.gz BHFGZDIJYNCEKK-OKILXGFUSA-N 0 2 413.901 4.737 50 10 HJCALN Cc1oc2c(ccc([O-])c2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(=O)c1-c1ccccc1Cl ZINC000014182630 569258783 /nfs/dbraw/zinc/25/87/83/569258783.db2.gz BHFGZDIJYNCEKK-OKILXGFUSA-N 0 2 413.901 4.737 50 10 HJCALN CCCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 ZINC000009357072 132339080 /nfs/dbraw/zinc/33/90/80/132339080.db2.gz AJDIRWCUBAPDCX-KGENOOAVSA-N 0 2 415.493 4.841 50 10 HJCALN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000000669320 557047464 /nfs/dbraw/zinc/04/74/64/557047464.db2.gz BUVZCBKWSFPUBA-XNTDXEJSSA-N 0 2 417.223 4.854 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4cccc(Cl)c4)o3)C2=O)cc1 ZINC000017112205 558822645 /nfs/dbraw/zinc/82/26/45/558822645.db2.gz KERPMRRKPNKDLJ-LDADJPATSA-N 0 2 406.825 4.779 50 10 HJCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Sc2ccccc2)o1 ZINC000017162104 558824528 /nfs/dbraw/zinc/82/45/28/558824528.db2.gz WLNAAQCSGIJNLH-ATVHPVEESA-N 0 2 424.865 4.955 50 10 HJCALN O=C(N[C@H](c1cccs1)c1cc([N+](=O)[O-])c2cccnc2c1O)C1CCCCC1 ZINC000020032798 568586542 /nfs/dbraw/zinc/58/65/42/568586542.db2.gz PGQBDNDYKVETGQ-SFHVURJKSA-N 0 2 411.483 4.696 50 10 HJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(-c4ccc(F)cc4)o3)C2=O)cc1Cl ZINC000009322175 132338657 /nfs/dbraw/zinc/33/86/57/132338657.db2.gz ACSGMTPBPUXPTB-BOPFTXTBSA-N 0 2 424.815 4.714 50 10 HJCALN O=C1NN(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2Cl)o1 ZINC000000669302 557047527 /nfs/dbraw/zinc/04/75/27/557047527.db2.gz BRKPIYXJDNCOEP-XNTDXEJSSA-N 0 2 417.223 4.854 50 10 HJCALN CC(=O)c1cccc(N[C@H](c2cc([N+](=O)[O-])ccc2O)n2cnc3ccccc32)c1 ZINC000096602209 558981366 /nfs/dbraw/zinc/98/13/66/558981366.db2.gz CNYZJWJFMMCNBF-QFIPXVFZSA-N 0 2 402.410 4.512 50 10 HJCALN COc1ccc(Sc2ccc(C=C3C(=O)NC(=O)N(c4ccccc4)C3=O)o2)cc1 ZINC000020324508 568599223 /nfs/dbraw/zinc/59/92/23/568599223.db2.gz FHTHRYATBGCJPO-AQTBWJFISA-N 0 2 420.446 4.946 50 10 HJCALN CCCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002998930 568836677 /nfs/dbraw/zinc/83/66/77/568836677.db2.gz UJVKVMVMEOBSPC-IBGZPJMESA-N 0 2 413.861 4.898 50 10 HJCALN Cc1oc2c(ccc([O-])c2C[NH+]2C[C@H](C)O[C@@H](C)C2)c(=O)c1-c1ccccc1Cl ZINC000014182632 569258814 /nfs/dbraw/zinc/25/88/14/569258814.db2.gz BHFGZDIJYNCEKK-KBPBESRZSA-N 0 2 413.901 4.737 50 10 HJCALN Cc1ccc(Sc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)o2)cc1 ZINC000012345673 132358899 /nfs/dbraw/zinc/35/88/99/132358899.db2.gz DZPHHBDHKRDCJZ-UYRXBGFRSA-N 0 2 418.474 4.714 50 10 HJCALN Cc1ccc(Sc2ccc(/C=C3/C(=O)NC(=O)N(c4cccc(C)c4)C3=O)o2)cc1 ZINC000013940424 569425014 /nfs/dbraw/zinc/42/50/14/569425014.db2.gz LUWUJCLHJSRVKC-UYRXBGFRSA-N 0 2 418.474 4.714 50 10 HJCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=Cc1ccc(OCc2ccccc2)cc1 ZINC000002286129 132251533 /nfs/dbraw/zinc/25/15/33/132251533.db2.gz FQRTWNBFYINCFT-XMHGGMMESA-N 0 2 416.408 4.911 50 10 HJCALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)c2ccccc21 ZINC000002399201 132254070 /nfs/dbraw/zinc/25/40/70/132254070.db2.gz QTDSJRZLQVGDGJ-FOWTUZBSSA-N 0 2 407.857 4.576 50 10 HJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000008914021 132334116 /nfs/dbraw/zinc/33/41/16/132334116.db2.gz PMINPUGQAZEKHL-QPEQYQDCSA-N 0 2 405.237 4.768 50 10 HJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccc(F)c1 ZINC000009016088 132335039 /nfs/dbraw/zinc/33/50/39/132335039.db2.gz JUUTZWNPLVBEQM-UDWIEESQSA-N 0 2 403.413 4.740 50 10 HJCALN O=C1NN(c2ccc(Cl)c(F)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000032099672 527080796 /nfs/dbraw/zinc/08/07/96/527080796.db2.gz CQQLKPSUJXPKIW-GDNBJRDFSA-N 0 2 417.223 4.854 50 10 HJCALN Cc1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)o2)cc1 ZINC000016311129 558785324 /nfs/dbraw/zinc/78/53/24/558785324.db2.gz XOPDUCWADDMUGY-PDGQHHTCSA-N 0 2 412.367 4.735 50 10 HJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000013687990 558855213 /nfs/dbraw/zinc/85/52/13/558855213.db2.gz CBXOHSKAYOMVEB-NDENLUEZSA-N 0 2 421.403 4.879 50 10 HJCALN COc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc(Cl)c1O ZINC000034234768 568533643 /nfs/dbraw/zinc/53/36/43/568533643.db2.gz VZOLOJKYZHNPFU-WDZFZDKYSA-N 0 2 421.236 4.523 50 10 HJCALN CC(C)n1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002335806 132252857 /nfs/dbraw/zinc/25/28/57/132252857.db2.gz PPAONIPTQAXLMD-WOJGMQOQSA-N 0 2 407.857 4.542 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)CCCCC2 ZINC000102658901 559151711 /nfs/dbraw/zinc/15/17/11/559151711.db2.gz JLZCLJZLBAMYKS-NBVRZTHBSA-N 0 2 423.538 4.912 50 10 HJCALN O=c1c(N=Nc2ccc(O)cc2Cl)c(Nc2ccccc2)[nH]n1-c1ccccc1 ZINC000038177930 568975169 /nfs/dbraw/zinc/97/51/69/568975169.db2.gz JFOBTTSYUUNDBN-ZFZZVZNFSA-N 0 2 405.845 4.970 50 10 HJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc([C@@H](C)CC)cc3)C2=O)ccc1O ZINC000008772102 535659425 /nfs/dbraw/zinc/65/94/25/535659425.db2.gz HHBWYUJXLBEUPU-HIXWQLQUSA-N 0 2 408.454 4.811 50 10 HJCALN O=C1NC(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1cccc2ccccc12 ZINC000001171283 560727540 /nfs/dbraw/zinc/72/75/40/560727540.db2.gz ZSEWHPJWHBLJOP-MHWRWJLKSA-N 0 2 411.244 4.813 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccc(C)cc3)N=C1C)CCCC2 ZINC000101112486 560786676 /nfs/dbraw/zinc/78/66/76/560786676.db2.gz VFGCIZXKYSPXCD-QGOAFFKASA-N 0 2 423.538 4.831 50 10 HJCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3C)C2=O)cc(Cl)c1O ZINC000038180873 568976425 /nfs/dbraw/zinc/97/64/25/568976425.db2.gz ZZTGLCLOPSQQAH-ZSOIEALJSA-N 0 2 414.845 4.568 50 10 HJCALN N=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2SC(C3CCCCC3)=NN21 ZINC000008721905 571107239 /nfs/dbraw/zinc/10/72/39/571107239.db2.gz AMBGBMZYKCQXSO-FYWBKXHBSA-N 0 2 423.325 4.898 50 10 HJCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000008767818 571116025 /nfs/dbraw/zinc/11/60/25/571116025.db2.gz GKCMJADOHONDBR-BOPFTXTBSA-N 0 2 421.340 4.501 50 10 HJCALN CCCn1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009088454 132335692 /nfs/dbraw/zinc/33/56/92/132335692.db2.gz VPCKCZYMICXYEE-LDADJPATSA-N 0 2 407.857 4.576 50 10 HJCALN Cc1ccccc1N1C(=O)C(=Cc2cc(Cl)cc(Cl)c2O)C(=O)NC1=S ZINC000034222414 560589999 /nfs/dbraw/zinc/58/99/99/560589999.db2.gz KZHAZHRMBIZBFE-GHXNOFRVSA-N 0 2 407.278 4.679 50 10 HJCALN O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1ccc(Cl)cc1F ZINC000008036112 568969755 /nfs/dbraw/zinc/96/97/55/568969755.db2.gz VHSYAODJWIZEOK-UHFFFAOYSA-N 0 2 404.822 4.682 50 10 HJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000017251901 569276992 /nfs/dbraw/zinc/27/69/92/569276992.db2.gz YUHBOEODYHXMRJ-HMAPJEAMSA-N 0 2 413.477 4.582 50 10 HJCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1c2ccccc2cc2ccccc21 ZINC000002277461 132251385 /nfs/dbraw/zinc/25/13/85/132251385.db2.gz OQCVRBFBFQSRRI-XSFVSMFZSA-N 0 2 410.404 4.799 50 10 HJCALN CC[C@H](C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N(CC)CC)cc3)C2=O)cc1 ZINC000005024781 132298759 /nfs/dbraw/zinc/29/87/59/132298759.db2.gz OTCLIHGIDCLIND-DBZAVIBRSA-N 0 2 419.525 4.713 50 10 HJCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCCCCC4)cc3)C2=O)c1 ZINC000006276219 132310138 /nfs/dbraw/zinc/31/01/38/132310138.db2.gz FAPFRWHIBAGDAI-PGMHBOJBSA-N 0 2 403.482 4.882 50 10 HJCALN Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(Br)cc3)n2)cc1 ZINC000001201043 560727845 /nfs/dbraw/zinc/72/78/45/560727845.db2.gz PMKUKGRPSJCREC-UHFFFAOYSA-N 0 2 409.330 4.682 50 10 HJCALN CCOC(=O)c1c2c(sc1N=CC1C(=O)N(c3ccccc3)N=C1C)C[C@@H](C)CC2 ZINC000044827085 560897397 /nfs/dbraw/zinc/89/73/97/560897397.db2.gz XGGJLPOBLGRIPP-RAOBZKRQSA-N 0 2 423.538 4.768 50 10 HJCALN Cc1sc(NS(=O)(=O)c2ccc(F)cc2Cl)nc1-c1ccc(F)cc1 ZINC000170593219 569241111 /nfs/dbraw/zinc/24/11/11/569241111.db2.gz DRIKTRXPECGFQP-UHFFFAOYSA-N 0 2 400.859 4.851 50 10 HJCALN