smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000000705053 132231075 /nfs/dbraw/zinc/23/10/75/132231075.db2.gz MRBYPBJHVJZLNN-SFHVURJKSA-N 0 2 413.861 2.492 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@@H](OC(C)=O)[S@@]2=O ZINC000004660569 132281195 /nfs/dbraw/zinc/28/11/95/132281195.db2.gz BFNSVDFANCNQHP-MMTVBGGISA-N 0 2 401.440 2.325 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C(OC(C)=O)[S@@]2=O ZINC000004660569 132281198 /nfs/dbraw/zinc/28/11/98/132281198.db2.gz BFNSVDFANCNQHP-MMTVBGGISA-N 0 2 401.440 2.325 50 0 HEAALN COc1ccc(CN2C(=O)c3cccnc3C2=O)cc1S(=O)(=O)Nc1cccnc1 ZINC000020574781 524022214 /nfs/dbraw/zinc/02/22/14/524022214.db2.gz HNFBZBDMNCVZRR-UHFFFAOYSA-N 0 2 424.438 2.082 50 0 HEAALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)nn1 ZINC000000644320 557034303 /nfs/dbraw/zinc/03/43/03/557034303.db2.gz FESCBBRKEAUIIM-UHFFFAOYSA-N 0 2 420.472 2.087 50 0 HEAALN CCc1c(O)nc(SCC(=O)Nc2nc3ccc(C(=O)OC)cc3s2)[nH]c1=O ZINC000002835287 557398504 /nfs/dbraw/zinc/39/85/04/557398504.db2.gz SRVMMKIWYPLCJE-UHFFFAOYSA-N 0 2 420.472 2.165 50 0 HEAALN CSc1nc(O)c(C(c2ccc(F)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000008716677 557801858 /nfs/dbraw/zinc/80/18/58/557801858.db2.gz LMXZZLNEEGSZHB-UHFFFAOYSA-N 0 2 422.463 2.028 50 0 HEAALN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3O)cc2)nn1 ZINC000004371743 558472582 /nfs/dbraw/zinc/47/25/82/558472582.db2.gz CEKUKBDPLSQLJL-UHFFFAOYSA-N 0 2 400.416 2.244 50 0 HEAALN CC(C)Cn1c(SCc2nc(=O)c3sccc3[nH]2)nnc1N1CCOCC1 ZINC000012803562 558472739 /nfs/dbraw/zinc/47/27/39/558472739.db2.gz GONAWRPZSSXRAH-UHFFFAOYSA-N 0 2 406.537 2.361 50 0 HEAALN Cc1ccc(F)c(S(=O)(=O)Nc2cc(S(=O)(=O)NC3CC3)ccc2O)c1 ZINC000072293462 558735868 /nfs/dbraw/zinc/73/58/68/558735868.db2.gz KAOGNAIZCAHLHU-UHFFFAOYSA-N 0 2 400.453 2.081 50 0 HEAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294158 560562259 /nfs/dbraw/zinc/56/22/59/560562259.db2.gz UUBCBUGAFOZEMH-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294158 560562260 /nfs/dbraw/zinc/56/22/60/560562260.db2.gz UUBCBUGAFOZEMH-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN COc1cccc2c1ncc(C)c2NS(=O)(=O)c1ccc(S(C)(=O)=O)nc1 ZINC000225398605 568633969 /nfs/dbraw/zinc/63/39/69/568633969.db2.gz VSIOPLAGRWVUKC-UHFFFAOYSA-N 0 2 407.473 2.151 50 0 HEAALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc1 ZINC000020940489 568652560 /nfs/dbraw/zinc/65/25/60/568652560.db2.gz UWAGCNSXSICNHJ-UHFFFAOYSA-N 0 2 405.457 2.476 50 0 HEAALN CCN(CC)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2ccccc2F)c1 ZINC000005882441 568828134 /nfs/dbraw/zinc/82/81/34/568828134.db2.gz GKIUXLTUUZCJKF-UHFFFAOYSA-N 0 2 402.469 2.363 50 0 HEAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000003566436 568916422 /nfs/dbraw/zinc/91/64/22/568916422.db2.gz VGDHRHYSMGDGDO-UHFFFAOYSA-N 0 2 412.537 2.392 50 0 HEAALN Cc1c(-c2ccccc2)n[nH]c1NS(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1 ZINC000089547775 569070129 /nfs/dbraw/zinc/07/01/29/569070129.db2.gz UGPSNGHBEPVDLD-UHFFFAOYSA-N 0 2 420.516 2.436 50 0 HEAALN CCc1ccc(-n2c(=O)[nH]c(=O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2O)cc1 ZINC000002144758 569289530 /nfs/dbraw/zinc/28/95/30/569289530.db2.gz WKDIUKSBTUUMNA-QGZVFWFLSA-N 0 2 424.409 2.071 50 0 biogenic HEAALN O=C(CCn1cnc2ccc(Br)cc2c1=O)Nc1ccc2nn[nH]c2c1 ZINC000079021361 569424288 /nfs/dbraw/zinc/42/42/88/569424288.db2.gz ZCKYMMNBJRFKLK-UHFFFAOYSA-N 0 2 413.235 2.459 50 0 HEAALN COc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(=O)[nH]3)c2C)cc1 ZINC000008762895 571114408 /nfs/dbraw/zinc/11/44/08/571114408.db2.gz ZVUBAZPJESPRFS-UHFFFAOYSA-N 0 2 400.464 2.428 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@@H](OC(C)=O)[S@]2=O ZINC000004660570 132281104 /nfs/dbraw/zinc/28/11/04/132281104.db2.gz BFNSVDFANCNQHP-WTYVLRPYSA-N 0 2 401.440 2.325 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C(OC(C)=O)[S@]2=O ZINC000004660570 132281106 /nfs/dbraw/zinc/28/11/06/132281106.db2.gz BFNSVDFANCNQHP-WTYVLRPYSA-N 0 2 401.440 2.325 50 0 HEAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000005624600 132307155 /nfs/dbraw/zinc/30/71/55/132307155.db2.gz VFAOIZJSZIUZPY-LDADJPATSA-N 0 2 409.398 2.071 50 0 HEAALN O=C(CCNc1nc(Cl)nc2[nH]cnc21)N1CCN(c2ccc(F)cc2)CC1 ZINC000009422921 132339652 /nfs/dbraw/zinc/33/96/52/132339652.db2.gz WDNQYTFDUQKMJE-UHFFFAOYSA-N 0 2 403.849 2.296 50 0 HEAALN NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)c3ccccc3)cc21 ZINC000031814868 526968449 /nfs/dbraw/zinc/96/84/49/526968449.db2.gz RXNVMHGNFOPSAE-RBUKOAKNSA-N 0 2 406.442 2.496 50 0 HEAALN NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)c3ccccc3)cc21 ZINC000031814868 526968454 /nfs/dbraw/zinc/96/84/54/526968454.db2.gz RXNVMHGNFOPSAE-RBUKOAKNSA-N 0 2 406.442 2.496 50 0 HEAALN CCC(NCc1ccc2c(c1)OCO2)=C1C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O ZINC000001271418 535227406 /nfs/dbraw/zinc/22/74/06/535227406.db2.gz MYBXTHPDKLSWDR-KNTRCKAVSA-N 0 2 423.425 2.461 50 0 HEAALN COC(CNC(=O)CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)OC ZINC000002974380 557775792 /nfs/dbraw/zinc/77/57/92/557775792.db2.gz RDWCNCBLDCURAW-UHFFFAOYSA-N 0 2 423.491 2.083 50 0 HEAALN COc1cccc(C(=O)NCCc2nnc(NS(=O)(=O)c3ccccc3)s2)c1 ZINC000009262990 557833686 /nfs/dbraw/zinc/83/36/86/557833686.db2.gz OCGLOGGXOBIOID-UHFFFAOYSA-N 0 2 418.500 2.320 50 0 HEAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)c1 ZINC000013607022 558548105 /nfs/dbraw/zinc/54/81/05/558548105.db2.gz NVHCRORSQNPPCN-HNNXBMFYSA-N 0 2 424.413 2.080 50 0 HEAALN COc1cc([C@H](C2Sc3nc(C)nn3C2=O)N2CCOCC2)cc(OC)c1OC ZINC000023158007 559022553 /nfs/dbraw/zinc/02/25/53/559022553.db2.gz SZPGIAZIAUGXKD-OAHLLOKOSA-N 0 2 420.491 2.252 50 0 HEAALN COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)s1 ZINC000005075826 559241031 /nfs/dbraw/zinc/24/10/31/559241031.db2.gz HIUDHYVHXPWEEF-UHFFFAOYSA-N 0 2 402.519 2.406 50 0 HEAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294141 560562251 /nfs/dbraw/zinc/56/22/51/560562251.db2.gz UUBCBUGAFOZEMH-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCCC2)cc1 ZINC000005294141 560562254 /nfs/dbraw/zinc/56/22/54/560562254.db2.gz UUBCBUGAFOZEMH-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101495073 560796077 /nfs/dbraw/zinc/79/60/77/560796077.db2.gz CXCVBOSZSBYFCI-LBPRGKRZSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101495073 560796078 /nfs/dbraw/zinc/79/60/78/560796078.db2.gz CXCVBOSZSBYFCI-LBPRGKRZSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101495075 560796118 /nfs/dbraw/zinc/79/61/18/560796118.db2.gz CXCVBOSZSBYFCI-GFCCVEGCSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101495075 560796119 /nfs/dbraw/zinc/79/61/19/560796119.db2.gz CXCVBOSZSBYFCI-GFCCVEGCSA-N 0 2 418.475 2.253 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OC)C2)c1=O ZINC000101764896 560799535 /nfs/dbraw/zinc/79/95/35/560799535.db2.gz WASZZJUVTCZGQK-HNNXBMFYSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccccc3OC)C2)c1O ZINC000101764896 560799537 /nfs/dbraw/zinc/79/95/37/560799537.db2.gz WASZZJUVTCZGQK-HNNXBMFYSA-N 0 2 414.462 2.139 50 0 HEAALN CCOc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1 ZINC000101762472 560800689 /nfs/dbraw/zinc/80/06/89/560800689.db2.gz APSXUXPLHVBPMZ-MRXNPFEDSA-N 0 2 406.442 2.128 50 0 HEAALN CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)=NN1 ZINC000101762472 560800691 /nfs/dbraw/zinc/80/06/91/560800691.db2.gz APSXUXPLHVBPMZ-MRXNPFEDSA-N 0 2 406.442 2.128 50 0 HEAALN Cc1cc(C)nc(Nc2nc(C(=O)N3CCN(C(=O)c4ccco4)CC3)cs2)n1 ZINC000049032275 568445902 /nfs/dbraw/zinc/44/59/02/568445902.db2.gz AHPWEKZDCYTTQF-UHFFFAOYSA-N 0 2 412.475 2.485 50 0 HEAALN CCc1nc2sc([C@@H](c3ccc(OC)c(OC)c3)N3CC[NH+](C)CC3)c([O-])n2n1 ZINC000022577955 568770091 /nfs/dbraw/zinc/77/00/91/568770091.db2.gz IEIKADSIFMKZSW-QGZVFWFLSA-N 0 2 417.535 2.413 50 0 HEAALN COC(=O)c1cc(S(=O)(=O)Nc2c(C)nn(C)c2C)ccc1Br ZINC000057461048 568838309 /nfs/dbraw/zinc/83/83/09/568838309.db2.gz INQWYAMLBXIVGK-UHFFFAOYSA-N 0 2 402.270 2.387 50 0 HEAALN COc1ccc(NS(=O)(=O)c2cc3c(cc2Cl)n(C)c(=O)n3C)c(OC)c1 ZINC000015865687 569016678 /nfs/dbraw/zinc/01/66/78/569016678.db2.gz RCCSXABBNSBXPJ-UHFFFAOYSA-N 0 2 411.867 2.348 50 0 HEAALN Cc1sc(-n2cnnn2)c(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c1C ZINC000524733592 569291754 /nfs/dbraw/zinc/29/17/54/569291754.db2.gz XFHVHZAWLUFSIT-UHFFFAOYSA-N 0 2 418.504 2.133 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)no1 ZINC000002264434 569325599 /nfs/dbraw/zinc/32/55/99/569325599.db2.gz VRXSBYWPLMFHDA-UHFFFAOYSA-N 0 2 417.472 2.306 50 0 HEAALN CCCCn1c(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c([O-])[nH]c1=S ZINC000009301993 571246081 /nfs/dbraw/zinc/24/60/81/571246081.db2.gz QBOMMHAXNJNCBX-OAHLLOKOSA-N 0 2 419.503 2.352 50 0 biogenic HEAALN CCCCn1c(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c([O-])[nH]c1=S ZINC000009301993 571246083 /nfs/dbraw/zinc/24/60/83/571246083.db2.gz QBOMMHAXNJNCBX-OAHLLOKOSA-N 0 2 419.503 2.352 50 0 biogenic HEAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCOCC3)cs2)cc1OC ZINC000045961687 524686952 /nfs/dbraw/zinc/68/69/52/524686952.db2.gz LCGZLKMZWDJTKY-UHFFFAOYSA-N 0 2 412.489 2.039 50 0 HEAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000000917279 557117854 /nfs/dbraw/zinc/11/78/54/557117854.db2.gz LVBDFSUCRNZALE-UHFFFAOYSA-N 0 2 420.472 2.087 50 0 HEAALN O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)NCCOc1ccccc1 ZINC000034768546 557463367 /nfs/dbraw/zinc/46/33/67/557463367.db2.gz DVUXZQFQXFJIHD-UHFFFAOYSA-N 0 2 422.441 2.025 50 0 HEAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2cccc(F)c2)n1 ZINC000002804062 557763268 /nfs/dbraw/zinc/76/32/68/557763268.db2.gz FRXQDDLZQXFZNA-UHFFFAOYSA-N 0 2 400.386 2.475 50 0 HEAALN C[N@@H+](Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1n[nH]c(=O)[n-]1 ZINC000012583057 558433158 /nfs/dbraw/zinc/43/31/58/558433158.db2.gz MPEPYIVENXLPDN-UHFFFAOYSA-N 0 2 418.457 2.371 50 0 HEAALN C[N@H+](Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2)Cc1n[nH]c(=O)[n-]1 ZINC000012583057 558433159 /nfs/dbraw/zinc/43/31/59/558433159.db2.gz MPEPYIVENXLPDN-UHFFFAOYSA-N 0 2 418.457 2.371 50 0 HEAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H](C)CO)cc3s2)cc1 ZINC000013691448 558573306 /nfs/dbraw/zinc/57/33/06/558573306.db2.gz OOFLCGMUKXZLDT-NSHDSACASA-N 0 2 421.500 2.216 50 0 HEAALN COc1cccc(NS(=O)(=O)c2cc(-c3n[nH]cc3C(=O)N(C)C)oc2C)c1 ZINC000097940944 560849916 /nfs/dbraw/zinc/84/99/16/560849916.db2.gz VQKFUNPBFIMVPZ-UHFFFAOYSA-N 0 2 404.448 2.489 50 0 HEAALN CCc1nc2sc([C@H](c3cccc(Cl)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578214 568770499 /nfs/dbraw/zinc/77/04/99/568770499.db2.gz YJWOSGBZJMXQHQ-INIZCTEOSA-N 0 2 421.954 2.412 50 0 HEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)CC(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589813 569069032 /nfs/dbraw/zinc/06/90/32/569069032.db2.gz PNRXNZTVOQEPHA-UHFFFAOYSA-N 0 2 418.538 2.408 50 0 HEAALN CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000064589753 569069078 /nfs/dbraw/zinc/06/90/78/569069078.db2.gz SIWUZFGTBACXPA-UHFFFAOYSA-N 0 2 404.511 2.160 50 0 HEAALN COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cccc(-n2cnc(N(C)C)n2)c1 ZINC000170617349 569248053 /nfs/dbraw/zinc/24/80/53/569248053.db2.gz ROWHOJCOHWODTH-UHFFFAOYSA-N 0 2 419.463 2.131 50 0 HEAALN Cc1c(NS(=O)(=O)c2ccc(Br)cc2C)c(-n2cnnc2)nn1C ZINC000013365654 569412229 /nfs/dbraw/zinc/41/22/29/569412229.db2.gz FQVLUZZWIVMVAJ-UHFFFAOYSA-N 0 2 411.285 2.181 50 0 HEAALN CCCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(CCC(=O)OC)s2)cc1 ZINC000079061491 569426254 /nfs/dbraw/zinc/42/62/54/569426254.db2.gz ZIUYLGMNENQKSL-UHFFFAOYSA-N 0 2 413.477 2.011 50 0 HEAALN CCCCCCn1c(=O)[nH]c(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c1=O ZINC000008743190 571111074 /nfs/dbraw/zinc/11/10/74/571111074.db2.gz PKCLLYZKWMXFRS-HUUCEWRRSA-N 0 2 404.419 2.395 50 0 biogenic HEAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749123 571111891 /nfs/dbraw/zinc/11/18/91/571111891.db2.gz HYDIBFDUOVTOAM-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749123 571111894 /nfs/dbraw/zinc/11/18/94/571111894.db2.gz HYDIBFDUOVTOAM-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN CCn1c2ccc(S(N)(=O)=O)cc2nc1SCc1nc(=O)c2sccc2[nH]1 ZINC000009317733 571247668 /nfs/dbraw/zinc/24/76/68/571247668.db2.gz NXRNHVNSLVDEHV-UHFFFAOYSA-N 0 2 421.529 2.294 50 0 HEAALN CCOC(=O)Cc1csc(NS(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)n1 ZINC000030952788 571307941 /nfs/dbraw/zinc/30/79/41/571307941.db2.gz JQSSQYFZZLDKHL-GTNSWQLSSA-N 0 2 400.522 2.386 50 0 HEAALN O=C([O-])c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000000821732 132233834 /nfs/dbraw/zinc/23/38/34/132233834.db2.gz FUYYDZCSDYUXEJ-GOSISDBHSA-N 0 2 413.861 2.492 50 0 HEAALN O=C([O-])c1[nH]c2ccccc2c1CC(=O)NCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000002461807 132254979 /nfs/dbraw/zinc/25/49/79/132254979.db2.gz JRQAHKUEDMWKRQ-UHFFFAOYSA-N 0 2 424.476 2.486 50 0 HEAALN COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 ZINC000032833848 521757549 /nfs/dbraw/zinc/75/75/49/521757549.db2.gz LGKPQZPTFMNDCO-UHFFFAOYSA-N 0 2 417.447 2.472 50 0 HEAALN COC(=O)c1sccc1S(=O)(=O)Nc1cccc(-c2nnnn2C2CC2)c1 ZINC000014205298 558637578 /nfs/dbraw/zinc/63/75/78/558637578.db2.gz RRJHCKYHXOIRIO-UHFFFAOYSA-N 0 2 405.461 2.324 50 0 HEAALN O=S(=O)(Nc1cccc2c[nH]nc21)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000025463841 558641879 /nfs/dbraw/zinc/64/18/79/558641879.db2.gz PJJBVJBIXLZLLP-UHFFFAOYSA-N 0 2 406.489 2.148 50 0 HEAALN CSc1nc(O)c(C(c2ccc(C)cc2)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000016225220 558779452 /nfs/dbraw/zinc/77/94/52/558779452.db2.gz RNYBYGQYCNNBES-UHFFFAOYSA-N 0 2 418.500 2.197 50 0 HEAALN O=C1CCC(=O)N1Cc1ccc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc1 ZINC000058014645 558895250 /nfs/dbraw/zinc/89/52/50/558895250.db2.gz MDZYIZUFHYLVIT-UHFFFAOYSA-N 0 2 410.455 2.322 50 0 HEAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)[C@@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000058174230 558908812 /nfs/dbraw/zinc/90/88/12/558908812.db2.gz IZGBBYKTQSHYDG-CYBMUJFWSA-N 0 2 422.397 2.205 50 0 HEAALN O=S(=O)(Nc1cc(-c2ccco2)nn1[C@H]1CCS(=O)(=O)C1)c1ccccc1 ZINC000011795951 559259784 /nfs/dbraw/zinc/25/97/84/559259784.db2.gz IBZPQLIWLLANJM-ZDUSSCGKSA-N 0 2 407.473 2.304 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1cccnc1 ZINC000101765069 560799479 /nfs/dbraw/zinc/79/94/79/560799479.db2.gz MERFCWDAIGFVFZ-INIZCTEOSA-N 0 2 411.462 2.230 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1cccnc1 ZINC000101765069 560799480 /nfs/dbraw/zinc/79/94/80/560799480.db2.gz MERFCWDAIGFVFZ-INIZCTEOSA-N 0 2 411.462 2.230 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(C)s3)C2)c1=O ZINC000101764926 560799577 /nfs/dbraw/zinc/79/95/77/560799577.db2.gz ZERGBUUGCGSYBO-ZDUSSCGKSA-N 0 2 404.492 2.500 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(C)s3)C2)c1O ZINC000101764926 560799579 /nfs/dbraw/zinc/79/95/79/560799579.db2.gz ZERGBUUGCGSYBO-ZDUSSCGKSA-N 0 2 404.492 2.500 50 0 HEAALN CCOc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762282 560800407 /nfs/dbraw/zinc/80/04/07/560800407.db2.gz UJBKOUSEBQUZEF-KRWDZBQOSA-N 0 2 406.442 2.128 50 0 HEAALN CCOc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762282 560800409 /nfs/dbraw/zinc/80/04/09/560800409.db2.gz UJBKOUSEBQUZEF-KRWDZBQOSA-N 0 2 406.442 2.128 50 0 HEAALN O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCc2c(=O)n3[nH]ccc3nc2C1 ZINC000102990189 560836024 /nfs/dbraw/zinc/83/60/24/560836024.db2.gz FRZIOVLOKDEQGE-UHFFFAOYSA-N 0 2 407.352 2.189 50 0 HEAALN CC(C)Cn1c2ccccc2nc1[C@H]1CCCN1C(=O)CCc1n[nH]c(=O)[nH]c1=O ZINC000226847855 568698422 /nfs/dbraw/zinc/69/84/22/568698422.db2.gz NOZBLDRCIXGNFA-QGZVFWFLSA-N 0 2 410.478 2.173 50 0 HEAALN COc1cccc([C@@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)c2[nH+]ccn2C)c1 ZINC000012785037 568959486 /nfs/dbraw/zinc/95/94/86/568959486.db2.gz OSOXZLYUKQLTNH-OAHLLOKOSA-N 0 2 407.473 2.256 50 0 HEAALN CC(C)CC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000064589808 569069047 /nfs/dbraw/zinc/06/90/47/569069047.db2.gz WWHISMVKNKGIOP-UHFFFAOYSA-N 0 2 404.511 2.016 50 0 HEAALN CCN(CC)C(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589992 569069113 /nfs/dbraw/zinc/06/91/13/569069113.db2.gz LKZWCKGCYIPUPD-UHFFFAOYSA-N 0 2 418.538 2.360 50 0 HEAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)cc3)CC2)cc1C(=O)[O-] ZINC000064590015 569069149 /nfs/dbraw/zinc/06/91/49/569069149.db2.gz JCAZMYRVGFLHEC-UHFFFAOYSA-N 0 2 410.474 2.412 50 0 HEAALN COCn1nc(C)c(S(=O)(=O)Nc2cc(C(C)C)nn2-c2ncccn2)c1C ZINC000170609260 569244900 /nfs/dbraw/zinc/24/49/00/569244900.db2.gz WDTLMAZYXPNDKH-UHFFFAOYSA-N 0 2 405.484 2.004 50 0 HEAALN O=C(Cn1nnc2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009157169 571231895 /nfs/dbraw/zinc/23/18/95/571231895.db2.gz YKODDDSXKIDWGQ-UHFFFAOYSA-N 0 2 414.472 2.327 50 0 HEAALN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O ZINC000023946676 558582209 /nfs/dbraw/zinc/58/22/09/558582209.db2.gz QVYWSQABAQJHTO-SFHVURJKSA-N 0 2 417.263 2.432 50 0 HEAALN COc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000004554641 558722649 /nfs/dbraw/zinc/72/26/49/558722649.db2.gz GMVHVIPCXLCLQP-SJKOYZFVSA-N 0 2 403.412 2.431 50 0 HEAALN Cn1c2ccccc2nc1[C@@H](Cc1ccccc1)NC(=O)CCc1n[nH]c(=O)[nH]c1=O ZINC000252492528 559277703 /nfs/dbraw/zinc/27/77/03/559277703.db2.gz MOMXKDDPWRDNCT-QGZVFWFLSA-N 0 2 418.457 2.202 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3OCC)C2)c1=O ZINC000101456861 560795721 /nfs/dbraw/zinc/79/57/21/560795721.db2.gz RXEGBNQLSVXNLO-MRXNPFEDSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccccc3OCC)C2)c1O ZINC000101456861 560795723 /nfs/dbraw/zinc/79/57/23/560795723.db2.gz RXEGBNQLSVXNLO-MRXNPFEDSA-N 0 2 414.462 2.139 50 0 HEAALN CCOC(=O)N1CCN(C(=O)CCCn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000101611423 560797376 /nfs/dbraw/zinc/79/73/76/560797376.db2.gz CRKJDLLXWXMZRF-UHFFFAOYSA-N 0 2 410.521 2.201 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccnc1 ZINC000101765072 560799489 /nfs/dbraw/zinc/79/94/89/560799489.db2.gz MERFCWDAIGFVFZ-MRXNPFEDSA-N 0 2 411.462 2.230 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1cccnc1 ZINC000101765072 560799491 /nfs/dbraw/zinc/79/94/91/560799491.db2.gz MERFCWDAIGFVFZ-MRXNPFEDSA-N 0 2 411.462 2.230 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OC)C2)c1=O ZINC000101764901 560799543 /nfs/dbraw/zinc/79/95/43/560799543.db2.gz WASZZJUVTCZGQK-OAHLLOKOSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccccc3OC)C2)c1O ZINC000101764901 560799545 /nfs/dbraw/zinc/79/95/45/560799545.db2.gz WASZZJUVTCZGQK-OAHLLOKOSA-N 0 2 414.462 2.139 50 0 HEAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc1OC ZINC000101762078 560800436 /nfs/dbraw/zinc/80/04/36/560800436.db2.gz CLFPNYJIUJNTJW-CQSZACIVSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)cc1OC ZINC000101762078 560800437 /nfs/dbraw/zinc/80/04/37/560800437.db2.gz CLFPNYJIUJNTJW-CQSZACIVSA-N 0 2 414.462 2.203 50 0 HEAALN CCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccnn2CC(C)C)c(OC)c1 ZINC000095445267 568611740 /nfs/dbraw/zinc/61/17/40/568611740.db2.gz RDUYWTOGFJOPMI-UHFFFAOYSA-N 0 2 416.525 2.110 50 0 HEAALN Cc1nc2sc([C@H](c3ccccc3Cl)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022468522 568768474 /nfs/dbraw/zinc/76/84/74/568768474.db2.gz FEZDDFWGSVBRGL-HNNXBMFYSA-N 0 2 407.927 2.158 50 0 HEAALN Cc1nc2sc([C@@H](c3ccccc3Cl)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022468516 568768482 /nfs/dbraw/zinc/76/84/82/568768482.db2.gz FEZDDFWGSVBRGL-OAHLLOKOSA-N 0 2 407.927 2.158 50 0 HEAALN CCc1nc2sc([C@@H](c3cccc(C)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578257 568770389 /nfs/dbraw/zinc/77/03/89/568770389.db2.gz FSOLIEYLQCQZTP-QGZVFWFLSA-N 0 2 401.536 2.067 50 0 HEAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000031809076 568931905 /nfs/dbraw/zinc/93/19/05/568931905.db2.gz IGNDBVGYNQOARC-MRXNPFEDSA-N 0 2 411.853 2.436 50 0 HEAALN O=C(C[C@@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008295080 568988056 /nfs/dbraw/zinc/98/80/56/568988056.db2.gz QYBCCVGGTHNJEF-LBPRGKRZSA-N 0 2 403.382 2.244 50 0 HEAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3cccnc3)c2)no1)N1CCCC1 ZINC000065097341 569176515 /nfs/dbraw/zinc/17/65/15/569176515.db2.gz WTMWKJOEBDRQGX-UHFFFAOYSA-N 0 2 405.461 2.230 50 0 HEAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c(C)nc3sc(C)cn3c2=O)c1 ZINC000008589488 571085202 /nfs/dbraw/zinc/08/52/02/571085202.db2.gz DHJZGXIHBUFJAF-UHFFFAOYSA-N 0 2 407.473 2.350 50 0 HEAALN COc1ccc(OC)c([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)c1 ZINC000009409670 571255736 /nfs/dbraw/zinc/25/57/36/571255736.db2.gz NVHCRORSQNPPCN-OAHLLOKOSA-N 0 2 424.413 2.080 50 0 HEAALN Cc1[nH]nc(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)c1C ZINC000009686702 571279995 /nfs/dbraw/zinc/27/99/95/571279995.db2.gz NYXWVLMKEOGZDC-UHFFFAOYSA-N 0 2 412.518 2.203 50 0 HEAALN O[C@@H](c1n[nH]c(=S)n1-c1ccccc1)[C@@H](O)c1n[nH]c(=S)n1-c1ccccc1 ZINC000005804604 557675390 /nfs/dbraw/zinc/67/53/90/557675390.db2.gz OATVNTYLJYTGAZ-ZIAGYGMSSA-N 0 2 412.500 2.192 50 0 HEAALN O=C([O-])c1ccc(N2C(=O)C[C@@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000022822977 558514875 /nfs/dbraw/zinc/51/48/75/558514875.db2.gz WSZCJFBUDYTMJR-HXRGIAOBSA-N 0 2 419.481 2.348 50 0 HEAALN CN(C)C1=NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000028757161 558704268 /nfs/dbraw/zinc/70/42/68/558704268.db2.gz WVPZUVQSFQBOHG-JTQLQIEISA-N 0 2 403.245 2.179 50 0 HEAALN CN(C)C1=NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000028757161 558704272 /nfs/dbraw/zinc/70/42/72/558704272.db2.gz WVPZUVQSFQBOHG-JTQLQIEISA-N 0 2 403.245 2.179 50 0 HEAALN COc1c(N2CCN(C(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000030819405 558738842 /nfs/dbraw/zinc/73/88/42/558738842.db2.gz CBEJXCSPOSIEGW-LLVKDONJSA-N 0 2 417.437 2.239 50 0 HEAALN CC(C)(C)OC(=O)N[C@@H](Cc1cn(CC(=O)OCc2ccccc2)c[nH+]1)C(=O)[O-] ZINC000169677404 560765309 /nfs/dbraw/zinc/76/53/09/560765309.db2.gz CZFPZZIWTZEDMJ-INIZCTEOSA-N 0 2 403.435 2.147 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101456329 560795469 /nfs/dbraw/zinc/79/54/69/560795469.db2.gz TYQHMFIKIMCMHJ-QGZVFWFLSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c1O ZINC000101456329 560795471 /nfs/dbraw/zinc/79/54/71/560795471.db2.gz TYQHMFIKIMCMHJ-QGZVFWFLSA-N 0 2 414.462 2.139 50 0 HEAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccs1 ZINC000101456560 560795521 /nfs/dbraw/zinc/79/55/21/560795521.db2.gz LOMTWPUOSOQPDM-HNNXBMFYSA-N 0 2 410.455 2.050 50 0 HEAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1cccs1 ZINC000101456560 560795522 /nfs/dbraw/zinc/79/55/22/560795522.db2.gz LOMTWPUOSOQPDM-HNNXBMFYSA-N 0 2 410.455 2.050 50 0 HEAALN O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=NN[C@@H](c2ccc(F)cc2)C1 ZINC000101763247 560801111 /nfs/dbraw/zinc/80/11/11/560801111.db2.gz VBBDGSWCLOFTNP-CQSZACIVSA-N 0 2 400.797 2.463 50 0 HEAALN O=C(NCc1cccnc1Oc1cccc(F)c1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000048288063 568434653 /nfs/dbraw/zinc/43/46/53/568434653.db2.gz DLNPUWXROGYNER-UHFFFAOYSA-N 0 2 407.361 2.280 50 0 HEAALN CON(C)C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000024454641 568511824 /nfs/dbraw/zinc/51/18/24/568511824.db2.gz CZYJTRFFYACQCO-HNNXBMFYSA-N 0 2 404.492 2.133 50 0 HEAALN CON(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000024454641 568511826 /nfs/dbraw/zinc/51/18/26/568511826.db2.gz CZYJTRFFYACQCO-HNNXBMFYSA-N 0 2 404.492 2.133 50 0 HEAALN Cc1cc(S(=O)(=O)CCO)ccc1NS(=O)(=O)c1c(F)cccc1Cl ZINC000225588915 568655009 /nfs/dbraw/zinc/65/50/09/568655009.db2.gz KCILBOXFEXIWPD-UHFFFAOYSA-N 0 2 407.872 2.354 50 0 HEAALN CCOc1ccccc1NS(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCOCC1 ZINC000021154348 568673189 /nfs/dbraw/zinc/67/31/89/568673189.db2.gz AHBPBJQSMJRKOX-UHFFFAOYSA-N 0 2 421.519 2.314 50 0 HEAALN COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](C)CC2)cc1OC ZINC000022458852 568768117 /nfs/dbraw/zinc/76/81/17/568768117.db2.gz LOLUNQRCYQWQHN-MRXNPFEDSA-N 0 2 403.508 2.159 50 0 HEAALN CCc1nc2sc([C@H](c3ccc(CC)cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578279 568770478 /nfs/dbraw/zinc/77/04/78/568770478.db2.gz ZBWQBANDIHKVIJ-SFHVURJKSA-N 0 2 415.563 2.321 50 0 HEAALN Cn1cc(S(=O)(=O)Nc2ccccc2SCc2ccccc2)c(=O)n(C)c1=O ZINC000012584258 568865816 /nfs/dbraw/zinc/86/58/16/568865816.db2.gz UFEQJYAWVXCRSC-UHFFFAOYSA-N 0 2 417.512 2.177 50 0 HEAALN O=S(=O)(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)c1cccs1 ZINC000007054784 569214383 /nfs/dbraw/zinc/21/43/83/569214383.db2.gz HQOSDLNWVHGWGX-UHFFFAOYSA-N 0 2 409.533 2.222 50 0 HEAALN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@H]1CCN(c2ccccc2Cl)C1=O ZINC000170596615 569241695 /nfs/dbraw/zinc/24/16/95/569241695.db2.gz HNJVAAHOPRVDCX-AAEUAGOBSA-N 0 2 405.804 2.265 50 0 HEAALN C[C@@H](Cn1cc[nH+]c1)NC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000040154174 571201469 /nfs/dbraw/zinc/20/14/69/571201469.db2.gz DZKODCNDIRXWTJ-AWEZNQCLSA-N 0 2 404.517 2.493 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)[nH]c(=O)n([C@H](C)c2ccccc2)c1=O ZINC000009130100 571227551 /nfs/dbraw/zinc/22/75/51/571227551.db2.gz LGLPYAVKDHVDSW-PIGZYNQJSA-N 0 2 424.409 2.129 50 0 HEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2)CC1 ZINC000032947011 519707359 /nfs/dbraw/zinc/70/73/59/519707359.db2.gz CLMSAKHAYNACDP-UHFFFAOYSA-N 0 2 424.501 2.284 50 0 HEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)o3)cc2)nc(OC)n1 ZINC000001056530 557161874 /nfs/dbraw/zinc/16/18/74/557161874.db2.gz UELDXUWFOSLWEZ-UHFFFAOYSA-N 0 2 418.431 2.448 50 0 HEAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1cn2ccccc2n1 ZINC000008746633 557805199 /nfs/dbraw/zinc/80/51/99/557805199.db2.gz IOJPIRPHAFPQCX-UHFFFAOYSA-N 0 2 411.421 2.475 50 0 HEAALN CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(F)c1)N1CCN(C(C)=O)CC1)S2 ZINC000022855112 557842229 /nfs/dbraw/zinc/84/22/29/557842229.db2.gz PXYFFTKDTTVFKS-MRXNPFEDSA-N 0 2 403.483 2.451 50 0 HEAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)cc1)N1CCN(C(C)=O)CC1)S2 ZINC000022855115 557842312 /nfs/dbraw/zinc/84/23/12/557842312.db2.gz BXVPEMWZTPACOD-MRXNPFEDSA-N 0 2 403.483 2.451 50 0 HEAALN O=C([O-])[C@@H](c1c[nH]c2cc(F)ccc21)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020728679 558405658 /nfs/dbraw/zinc/40/56/58/558405658.db2.gz NGUUMEWCJNNBDN-LJQANCHMSA-N 0 2 417.462 2.439 50 0 HEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cccc(NC(=O)[C@@H]2CCCO2)c1 ZINC000013013144 558503659 /nfs/dbraw/zinc/50/36/59/558503659.db2.gz NQBLCUQIGVIPJN-HNNXBMFYSA-N 0 2 412.471 2.374 50 0 HEAALN O=C([O-])c1ccc(N2C(=O)C[C@H](N3CC[NH+](C/C=C/c4ccccc4)CC3)C2=O)cc1 ZINC000100328041 559134134 /nfs/dbraw/zinc/13/41/34/559134134.db2.gz WSZCJFBUDYTMJR-XBGMYJNYSA-N 0 2 419.481 2.348 50 0 HEAALN CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc21 ZINC000005136872 559249878 /nfs/dbraw/zinc/24/98/78/559249878.db2.gz NKWHIIXTAYCARG-UHFFFAOYSA-N 0 2 402.444 2.478 50 0 HEAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cccs1 ZINC000101456563 560795485 /nfs/dbraw/zinc/79/54/85/560795485.db2.gz LOMTWPUOSOQPDM-OAHLLOKOSA-N 0 2 410.455 2.050 50 0 HEAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1cccs1 ZINC000101456563 560795487 /nfs/dbraw/zinc/79/54/87/560795487.db2.gz LOMTWPUOSOQPDM-OAHLLOKOSA-N 0 2 410.455 2.050 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccccc1 ZINC000101765078 560799523 /nfs/dbraw/zinc/79/95/23/560799523.db2.gz VWAONCYTGBOEBL-SFHVURJKSA-N 0 2 418.453 2.378 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccccc1 ZINC000101765078 560799525 /nfs/dbraw/zinc/79/95/25/560799525.db2.gz VWAONCYTGBOEBL-SFHVURJKSA-N 0 2 418.453 2.378 50 0 HEAALN O=C(CSc1nc(=O)cc(O)n1C1CCCC1)NCc1ccc2c(c1)OCO2 ZINC000102796624 560827981 /nfs/dbraw/zinc/82/79/81/560827981.db2.gz WJIKDNRDMHZDCT-UHFFFAOYSA-N 0 2 403.460 2.201 50 0 HEAALN COC(=O)c1ccc(COc2c(OC)cc([C@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2OC)o1 ZINC000020606359 560885809 /nfs/dbraw/zinc/88/58/09/560885809.db2.gz HOSCMJLFLVHKFN-PXAZEXFGSA-N 0 2 423.443 2.451 50 0 HEAALN COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 ZINC000012201307 560891754 /nfs/dbraw/zinc/89/17/54/560891754.db2.gz JOVCOLMHENBCHX-UHFFFAOYSA-N 0 2 402.428 2.352 50 0 HEAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCOCC1 ZINC000021154357 568673211 /nfs/dbraw/zinc/67/32/11/568673211.db2.gz SPTNRBMYZKUKAE-UHFFFAOYSA-N 0 2 421.519 2.232 50 0 HEAALN CCOC(=O)N1CCN([C@@H](c2ccc(OC)cc2)C2Sc3ncnn3C2=O)CC1 ZINC000022609455 568771600 /nfs/dbraw/zinc/77/16/00/568771600.db2.gz OYOBYNHGVWVCJJ-HNNXBMFYSA-N 0 2 417.491 2.369 50 0 HEAALN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccsc2C(=O)OC)cc1 ZINC000012816213 568989736 /nfs/dbraw/zinc/98/97/36/568989736.db2.gz ILNLQBCUYJHQAV-UHFFFAOYSA-N 0 2 418.518 2.024 50 0 HEAALN Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])c1 ZINC000064589663 569069021 /nfs/dbraw/zinc/06/90/21/569069021.db2.gz DRKULZIOCHEMQD-UHFFFAOYSA-N 0 2 424.501 2.156 50 0 HEAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000064590030 569069096 /nfs/dbraw/zinc/06/90/96/569069096.db2.gz WSILVIIFEQIHNO-UHFFFAOYSA-N 0 2 414.437 2.243 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)[nH]c(=O)n([C@@H](C)c2ccccc2)c1=O ZINC000009130099 571227572 /nfs/dbraw/zinc/22/75/72/571227572.db2.gz LGLPYAVKDHVDSW-APPDUMDISA-N 0 2 424.409 2.129 50 0 HEAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1ccncc1 ZINC000009818251 571286173 /nfs/dbraw/zinc/28/61/73/571286173.db2.gz XMBINUQNPHGRPW-UHFFFAOYSA-N 0 2 406.464 2.337 50 0 HEAALN COc1ccc([C@H]2C/C(=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc1 ZINC000009318333 132338635 /nfs/dbraw/zinc/33/86/35/132338635.db2.gz RJOQYTJEKMNMNX-XNSRXUQDSA-N 0 2 412.833 2.425 50 0 HEAALN COc1ccc(NS(=O)(=O)c2cc(OCC(N)=O)c(C)cc2Cl)c(OC)c1 ZINC000001109100 557181680 /nfs/dbraw/zinc/18/16/80/557181680.db2.gz ZQPGYKMXBKZJBE-UHFFFAOYSA-N 0 2 414.867 2.331 50 0 HEAALN O=C(c1cc(S(=O)(=O)Nc2cc(Cl)ccc2-n2cncn2)c[nH]1)N1CCCC1 ZINC000026534940 558662765 /nfs/dbraw/zinc/66/27/65/558662765.db2.gz AWEWASGRJMGLAM-UHFFFAOYSA-N 0 2 420.882 2.286 50 0 HEAALN COC(=O)CNC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O ZINC000101505307 560796736 /nfs/dbraw/zinc/79/67/36/560796736.db2.gz LTRUEXDXEBBZPR-UHFFFAOYSA-N 0 2 420.878 2.495 50 0 HEAALN COc1ccccc1NS(=O)(=O)c1c[nH]c(-c2nnc(C(=O)N3CCCC3)o2)c1 ZINC000085808971 568442447 /nfs/dbraw/zinc/44/24/47/568442447.db2.gz GKZCBBZHXJTMEU-UHFFFAOYSA-N 0 2 417.447 2.110 50 0 HEAALN COc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2OC)c(OC)c1 ZINC000012526306 568843246 /nfs/dbraw/zinc/84/32/46/568843246.db2.gz WLUADFRVCHMCQA-UHFFFAOYSA-N 0 2 406.460 2.359 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000003202189 568861496 /nfs/dbraw/zinc/86/14/96/568861496.db2.gz GPAOJILOQKOBDM-PXNSSMCTSA-N 0 2 417.531 2.445 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000003202193 568861514 /nfs/dbraw/zinc/86/15/14/568861514.db2.gz GPAOJILOQKOBDM-FXAWDEMLSA-N 0 2 417.531 2.445 50 0 HEAALN C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000064491167 569064401 /nfs/dbraw/zinc/06/44/01/569064401.db2.gz VSANUZBTAHIAAK-UHFFFAOYSA-N 0 2 411.430 2.216 50 0 HEAALN CCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N(CC)CC)CC2)cc1C(=O)[O-] ZINC000064589377 569068984 /nfs/dbraw/zinc/06/89/84/569068984.db2.gz PVBJVNMRBFSERK-UHFFFAOYSA-N 0 2 404.511 2.114 50 0 HEAALN CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000005136863 132303027 /nfs/dbraw/zinc/30/30/27/132303027.db2.gz XJKSFRULRMFMDO-UHFFFAOYSA-N 0 2 402.444 2.478 50 0 HEAALN COc1ccc(Cc2nnc(CCC(=O)N3CCC(C)CC3)c(=O)[nH]2)cc1OC ZINC000034768397 557463014 /nfs/dbraw/zinc/46/30/14/557463014.db2.gz RDAIFEGYWSLTNX-UHFFFAOYSA-N 0 2 400.479 2.376 50 0 HEAALN COc1ccccc1Cc1nnc(CCC(=O)NCCOc2ccccc2)c(=O)[nH]1 ZINC000034768328 558783834 /nfs/dbraw/zinc/78/38/34/558783834.db2.gz WCNQGWBWYFDEGN-UHFFFAOYSA-N 0 2 408.458 2.304 50 0 HEAALN CSCCC(=O)N1CCc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2C1 ZINC000077357892 559002425 /nfs/dbraw/zinc/00/24/25/559002425.db2.gz VUFUJKLBDWOZGY-UHFFFAOYSA-N 0 2 412.562 2.285 50 0 HEAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2 ZINC000005136856 559249909 /nfs/dbraw/zinc/24/99/09/559249909.db2.gz MZPGIZPFWLCXJC-UHFFFAOYSA-N 0 2 414.480 2.347 50 0 HEAALN O=S(=O)(Nc1cc(-c2ccco2)nn1[C@@H]1CCS(=O)(=O)C1)c1ccccc1 ZINC000011795950 559259774 /nfs/dbraw/zinc/25/97/74/559259774.db2.gz IBZPQLIWLLANJM-CYBMUJFWSA-N 0 2 407.473 2.304 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1O ZINC000100792121 559267267 /nfs/dbraw/zinc/26/72/67/559267267.db2.gz NOCKKTWDROTOSL-HOTGVXAUSA-N 0 2 410.382 2.123 50 0 biogenic HEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1O ZINC000100792122 559267303 /nfs/dbraw/zinc/26/73/03/559267303.db2.gz NOCKKTWDROTOSL-HZPDHXFCSA-N 0 2 410.382 2.123 50 0 biogenic HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101761940 560800520 /nfs/dbraw/zinc/80/05/20/560800520.db2.gz UMYGACTYEVHKFO-LBPRGKRZSA-N 0 2 407.268 2.244 50 0 HEAALN CCCCn1c(O)c(C2=NN[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101761940 560800521 /nfs/dbraw/zinc/80/05/21/560800521.db2.gz UMYGACTYEVHKFO-LBPRGKRZSA-N 0 2 407.268 2.244 50 0 HEAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)S(=O)(=O)c2ccccc2)c1 ZINC000101802322 560802091 /nfs/dbraw/zinc/80/20/91/560802091.db2.gz YBRVMHWZCKKCJL-UHFFFAOYSA-N 0 2 409.471 2.430 50 0 HEAALN O=C(NCCCCn1ccnn1)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000096007964 568683113 /nfs/dbraw/zinc/68/31/13/568683113.db2.gz BWGUJYDNHZYSJW-UHFFFAOYSA-N 0 2 405.505 2.351 50 0 HEAALN CCOC(=O)N1CCN([C@H](c2cccc(OC)c2)C2Sc3ncnn3C2=O)CC1 ZINC000022609891 568771874 /nfs/dbraw/zinc/77/18/74/568771874.db2.gz NLRHBTMLRUMJBH-OAHLLOKOSA-N 0 2 417.491 2.369 50 0 HEAALN CCn1nc(C)c(NS(=O)(=O)c2cc(-c3nnnn3CC)ccc2OC)c1C ZINC000057279435 568825649 /nfs/dbraw/zinc/82/56/49/568825649.db2.gz VKKAMAQTGAZATD-UHFFFAOYSA-N 0 2 405.484 2.003 50 0 HEAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)NCCOC)c(=O)c2cc1OCC ZINC000003010249 568837667 /nfs/dbraw/zinc/83/76/67/568837667.db2.gz VDWLCRJXDABNHP-UHFFFAOYSA-N 0 2 409.508 2.399 50 0 HEAALN CCN(CC)C(=O)C[NH+]1CCN(c2ccc(NC(=O)CC(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589823 569069098 /nfs/dbraw/zinc/06/90/98/569069098.db2.gz FFXUJSCEBWEWCG-UHFFFAOYSA-N 0 2 418.538 2.360 50 0 HEAALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2cccnc2)s1 ZINC000006887502 569170794 /nfs/dbraw/zinc/17/07/94/569170794.db2.gz DNRPUBKSBIXJCI-UHFFFAOYSA-N 0 2 400.441 2.135 50 0 HEAALN Cn1c2ccccc2nc1[C@H](Cc1ccccc1)NC(=O)CCc1n[nH]c(=O)[nH]c1=O ZINC000252492527 569387681 /nfs/dbraw/zinc/38/76/81/569387681.db2.gz MOMXKDDPWRDNCT-KRWDZBQOSA-N 0 2 418.457 2.202 50 0 HEAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1ccccn1 ZINC000009817776 571286236 /nfs/dbraw/zinc/28/62/36/571286236.db2.gz DCTDRFPXCYRPEX-UHFFFAOYSA-N 0 2 406.464 2.337 50 0 HEAALN COc1ccc([C@@H]2C/C(=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2)cc1 ZINC000009318329 132338468 /nfs/dbraw/zinc/33/84/68/132338468.db2.gz RJOQYTJEKMNMNX-MWWIPNPYSA-N 0 2 412.833 2.425 50 0 HEAALN COc1cccc(N2CCN(C(=O)CCNc3nc(Cl)nc4[nH]cnc43)CC2)c1 ZINC000009423108 132339586 /nfs/dbraw/zinc/33/95/86/132339586.db2.gz KDKZFVJKCDRZES-UHFFFAOYSA-N 0 2 415.885 2.166 50 0 HEAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1 ZINC000000917288 557117794 /nfs/dbraw/zinc/11/77/94/557117794.db2.gz SIHXBWYKQIJYKE-UHFFFAOYSA-N 0 2 408.436 2.217 50 0 HEAALN CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)C1 ZINC000034768567 557463278 /nfs/dbraw/zinc/46/32/78/557463278.db2.gz XEBUIWQHIUSZNM-AWEZNQCLSA-N 0 2 402.426 2.118 50 0 HEAALN COc1c(N2CCN(C(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c21 ZINC000030819403 558738893 /nfs/dbraw/zinc/73/88/93/558738893.db2.gz CBEJXCSPOSIEGW-NSHDSACASA-N 0 2 417.437 2.239 50 0 HEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033078764 558868109 /nfs/dbraw/zinc/86/81/09/558868109.db2.gz RRJFVXZKEXUYLC-UHFFFAOYSA-N 0 2 424.501 2.284 50 0 HEAALN CCn1cc(S(=O)(=O)Nc2ccc3nc(S(=O)(=O)CC)sc3c2)cn1 ZINC000033298929 559048129 /nfs/dbraw/zinc/04/81/29/559048129.db2.gz FUAMHFRJLDJFAK-UHFFFAOYSA-N 0 2 400.507 2.107 50 0 HEAALN COC(=O)CNC(=O)Cc1c(C)[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c1=O ZINC000101831384 560802915 /nfs/dbraw/zinc/80/29/15/560802915.db2.gz YRSNMNSNFNEZCV-UHFFFAOYSA-N 0 2 400.460 2.150 50 0 HEAALN COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](C)CC2)cc1OC ZINC000022458857 568768051 /nfs/dbraw/zinc/76/80/51/568768051.db2.gz LOLUNQRCYQWQHN-INIZCTEOSA-N 0 2 403.508 2.159 50 0 HEAALN CCc1nc2sc([C@H](c3ccccc3Cl)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578203 568770343 /nfs/dbraw/zinc/77/03/43/568770343.db2.gz PZKATGRBAPRZFH-INIZCTEOSA-N 0 2 421.954 2.412 50 0 HEAALN COCCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2[nH]c1=S ZINC000002969760 568831415 /nfs/dbraw/zinc/83/14/15/568831415.db2.gz QAEWJEOAMUNOTI-UHFFFAOYSA-N 0 2 413.455 2.364 50 0 HEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C3CCC3)c(C(=O)[O-])c2)CC1 ZINC000064590387 569069191 /nfs/dbraw/zinc/06/91/91/569069191.db2.gz UKJPXBOLAUPVRL-UHFFFAOYSA-N 0 2 416.522 2.162 50 0 HEAALN C[C@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@@](C)=O ZINC000089895522 569267943 /nfs/dbraw/zinc/26/79/43/569267943.db2.gz CVRDEDCDLDKTJX-YYUOZPCZSA-N 0 2 400.547 2.436 50 0 HEAALN Cn1c(C(=O)NCCNC(=O)CC2(n3cccc3)CCOCC2)cc2ccccc21 ZINC000524735812 569291865 /nfs/dbraw/zinc/29/18/65/569291865.db2.gz ZOICTOAFBXKQOM-UHFFFAOYSA-N 0 2 408.502 2.422 50 0 HEAALN CCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(Br)cc2)c1C ZINC000013365676 569412250 /nfs/dbraw/zinc/41/22/50/569412250.db2.gz KYASXAIUKNDVMQ-UHFFFAOYSA-N 0 2 411.285 2.355 50 0 HEAALN COc1ccc([C@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)cc1OC ZINC000009409632 571255764 /nfs/dbraw/zinc/25/57/64/571255764.db2.gz QISJCBNONXMMBR-CQSZACIVSA-N 0 2 424.413 2.080 50 0 HEAALN Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N1CCN(c2ncccn2)CC1 ZINC000009340976 132338813 /nfs/dbraw/zinc/33/88/13/132338813.db2.gz RQQVGIVGRYZOTE-UHFFFAOYSA-N 0 2 414.849 2.142 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)OC[C@@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000004334860 557543328 /nfs/dbraw/zinc/54/33/28/557543328.db2.gz OWIADZOKVAYOGG-SFHVURJKSA-N 0 2 404.488 2.311 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)OC[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000004334860 557543331 /nfs/dbraw/zinc/54/33/31/557543331.db2.gz OWIADZOKVAYOGG-SFHVURJKSA-N 0 2 404.488 2.311 50 0 HEAALN Cc1cc(NS(=O)(=O)c2cccs2)cc(C)c1OCC(=O)N1CCOCC1 ZINC000004772617 557596667 /nfs/dbraw/zinc/59/66/67/557596667.db2.gz RCBZBXMAAFKPKT-UHFFFAOYSA-N 0 2 410.517 2.403 50 0 HEAALN C[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013684539 558568698 /nfs/dbraw/zinc/56/86/98/558568698.db2.gz KAMGZDZIJXIQIK-JTQLQIEISA-N 0 2 409.464 2.347 50 0 HEAALN CC(C)(CO)N(Cc1nc(=O)c2sccc2[nH]1)Cc1nc(=O)c2sccc2[nH]1 ZINC000023846553 558577656 /nfs/dbraw/zinc/57/76/56/558577656.db2.gz KUSDHLUJECHKFA-UHFFFAOYSA-N 0 2 417.516 2.468 50 0 HEAALN O=C(Nc1cccc(S(=O)(=O)Nc2cn[nH]c2)c1)c1cn(-c2ccccc2)nn1 ZINC000072311376 558783496 /nfs/dbraw/zinc/78/34/96/558783496.db2.gz MPFQIQINRXMLTQ-UHFFFAOYSA-N 0 2 409.431 2.044 50 0 HEAALN O=C([O-])[C@H](CC(=O)Nc1ccc2cc[nH]c2c1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000072404178 558970512 /nfs/dbraw/zinc/97/05/12/558970512.db2.gz SDBMSGCOSCJDDU-QGZVFWFLSA-N 0 2 407.474 2.415 50 0 HEAALN Cc1c[nH]c(CN(C)C(=O)C2C3C=CC4(CN(Cc5cc(C)ccc5C)C(=O)C24)O3)n1 ZINC000077471078 559006561 /nfs/dbraw/zinc/00/65/61/559006561.db2.gz SWKCZSDYLYJAGW-WWOUZDQESA-N 0 2 420.513 2.276 50 0 HEAALN O=C1O[C@H](c2c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c2O)c2ccccc21 ZINC000101338383 559146511 /nfs/dbraw/zinc/14/65/11/559146511.db2.gz WJAXDILYRNTBLC-AWEZNQCLSA-N 0 2 415.199 2.254 50 0 HEAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1ccc2c(c1)OCO2 ZINC000004853649 559192043 /nfs/dbraw/zinc/19/20/43/559192043.db2.gz PPOZGIRHBSWCPF-UHFFFAOYSA-N 0 2 409.420 2.397 50 0 HEAALN Cc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)S(=O)(=O)c2ccccc2)cc1 ZINC000101581851 560851945 /nfs/dbraw/zinc/85/19/45/560851945.db2.gz VEOQBDHCUOYHKZ-UHFFFAOYSA-N 0 2 409.471 2.430 50 0 HEAALN C[NH+]1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(CCc2ccccc2)c3=O)CC1 ZINC000020102282 568587926 /nfs/dbraw/zinc/58/79/26/568587926.db2.gz YTMYYYULNYXGIE-UHFFFAOYSA-N 0 2 408.527 2.316 50 0 HEAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccc(F)cc2)n1 ZINC000002803964 568811441 /nfs/dbraw/zinc/81/14/41/568811441.db2.gz SKHJLJHBEYJPOM-UHFFFAOYSA-N 0 2 400.386 2.475 50 0 HEAALN COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCC3)ccc2OC)cc(OC)c1 ZINC000008706643 571103799 /nfs/dbraw/zinc/10/37/99/571103799.db2.gz SZEVPXLVLLQFJN-UHFFFAOYSA-N 0 2 406.460 2.359 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=O)n([C@@H](C)c2ccccc2)c1=O ZINC000009130097 571227510 /nfs/dbraw/zinc/22/75/10/571227510.db2.gz LGLPYAVKDHVDSW-GTNSWQLSSA-N 0 2 424.409 2.129 50 0 HEAALN C[NH+]1CCN(C(=O)c2ccc3nc([N-]S(=O)(=O)c4ccccc4)sc3c2)CC1 ZINC000013729151 571305222 /nfs/dbraw/zinc/30/52/22/571305222.db2.gz UXBXFTOVAHZVIW-UHFFFAOYSA-N 0 2 416.528 2.485 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@H](OC(C)=O)[S@@]2=O ZINC000004660571 132281090 /nfs/dbraw/zinc/28/10/90/132281090.db2.gz BFNSVDFANCNQHP-NGOKVRLYSA-N 0 2 401.440 2.325 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C(OC(C)=O)[S@@]2=O ZINC000004660571 132281093 /nfs/dbraw/zinc/28/10/93/132281093.db2.gz BFNSVDFANCNQHP-NGOKVRLYSA-N 0 2 401.440 2.325 50 0 HEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)CCSC)CC3)cc21 ZINC000009469693 132340291 /nfs/dbraw/zinc/34/02/91/132340291.db2.gz UHAIWEXDWCXFQY-UHFFFAOYSA-N 0 2 421.494 2.260 50 0 HEAALN Cc1nn(-c2ccccc2)c(C)c1CNC(=O)Cc1csc(NS(C)(=O)=O)n1 ZINC000032903483 527540809 /nfs/dbraw/zinc/54/08/09/527540809.db2.gz KHXYINNQEAUWIH-UHFFFAOYSA-N 0 2 419.532 2.176 50 0 HEAALN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1 ZINC000000898217 557113689 /nfs/dbraw/zinc/11/36/89/557113689.db2.gz BFLNKNVVAWTHLS-UHFFFAOYSA-N 0 2 404.473 2.387 50 0 HEAALN O[C@H](c1n[nH]c(=S)n1-c1ccccc1)[C@H](O)c1n[nH]c(=S)n1-c1ccccc1 ZINC000005804605 557675301 /nfs/dbraw/zinc/67/53/01/557675301.db2.gz OATVNTYLJYTGAZ-KBPBESRZSA-N 0 2 412.500 2.192 50 0 HEAALN CS(=O)(=O)Nc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2s1 ZINC000013691415 558573333 /nfs/dbraw/zinc/57/33/33/558573333.db2.gz LAVWVTBIBSYAQT-UHFFFAOYSA-N 0 2 405.457 2.327 50 0 HEAALN COc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000004554639 558722712 /nfs/dbraw/zinc/72/27/12/558722712.db2.gz GMVHVIPCXLCLQP-YVEFUNNKSA-N 0 2 403.412 2.431 50 0 HEAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3cccc(C)c3)CC2)c(C(=O)[O-])c1 ZINC000033078787 558868120 /nfs/dbraw/zinc/86/81/20/558868120.db2.gz POMIAURBZSFYIP-UHFFFAOYSA-N 0 2 410.474 2.412 50 0 HEAALN Cc1[nH+]c2ccccc2n1-c1cc(C(=O)[O-])cc(S(=O)(=O)N2CCOCC2)c1 ZINC000072133201 558928807 /nfs/dbraw/zinc/92/88/07/558928807.db2.gz GHEHCTAQAXVTMD-UHFFFAOYSA-N 0 2 401.444 2.053 50 0 HEAALN O=C([O-])[C@@H](CC(=O)Nc1ccc2cc[nH]c2c1)C[NH+]1CCN(c2ccccn2)CC1 ZINC000072404179 558970462 /nfs/dbraw/zinc/97/04/62/558970462.db2.gz SDBMSGCOSCJDDU-KRWDZBQOSA-N 0 2 407.474 2.415 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cncnc2C)CC3)no1 ZINC000077565199 559009326 /nfs/dbraw/zinc/00/93/26/559009326.db2.gz FXBUUFTVIQRHBS-UHFFFAOYSA-N 0 2 413.459 2.081 50 0 HEAALN O=C(c1cccs1)N1CCN(Cc2cc(=O)n3nc(-c4ccccc4)[nH]c3n2)CC1 ZINC000102621594 560818297 /nfs/dbraw/zinc/81/82/97/560818297.db2.gz RGAONKXHEKQQIW-UHFFFAOYSA-N 0 2 420.498 2.104 50 0 HEAALN COC(=O)COc1ccc(S(=O)(=O)Nc2nccs2)cc1Br ZINC000226743955 568823181 /nfs/dbraw/zinc/82/31/81/568823181.db2.gz QTFHTVPMYKRGBR-UHFFFAOYSA-N 0 2 407.267 2.258 50 0 HEAALN O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)S(=O)(=O)NC=N2 ZINC000015682357 568968719 /nfs/dbraw/zinc/96/87/19/568968719.db2.gz UNAORABQKGXYFZ-UHFFFAOYSA-N 0 2 405.379 2.458 50 0 HEAALN CC(C)CNC(=O)C[NH+]1CCN(c2ccc(NC(=O)CC(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589832 569069090 /nfs/dbraw/zinc/06/90/90/569069090.db2.gz JUDMMXLBRRSNLJ-UHFFFAOYSA-N 0 2 418.538 2.264 50 0 HEAALN COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(CCc3ccccc3)c1=O)[NH2+]CC2 ZINC000008768499 571116329 /nfs/dbraw/zinc/11/63/29/571116329.db2.gz QFFQAYQQNZVEGK-FQEVSTJZSA-N 0 2 423.469 2.150 50 0 biogenic HEAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)NCc1cccnc1 ZINC000009421821 571257227 /nfs/dbraw/zinc/25/72/27/571257227.db2.gz OEWNIFCBZUFGHO-UHFFFAOYSA-N 0 2 406.464 2.337 50 0 HEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccncc4)CC3)cc21 ZINC000000794063 132232605 /nfs/dbraw/zinc/23/26/05/132232605.db2.gz BEJUJGCJLUYFQP-UHFFFAOYSA-N 0 2 424.432 2.216 50 0 HEAALN COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205946094 523340008 /nfs/dbraw/zinc/34/00/08/523340008.db2.gz HODLOQKHHTWZEU-GFCCVEGCSA-N 0 2 404.806 2.463 50 0 HEAALN NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)c3ccccc3)cc21 ZINC000031814872 526968424 /nfs/dbraw/zinc/96/84/24/526968424.db2.gz RXNVMHGNFOPSAE-OALUTQOASA-N 0 2 406.442 2.496 50 0 HEAALN NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2ccc(NC(=O)c3ccccc3)cc21 ZINC000031814872 526968434 /nfs/dbraw/zinc/96/84/34/526968434.db2.gz RXNVMHGNFOPSAE-OALUTQOASA-N 0 2 406.442 2.496 50 0 HEAALN O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002863314 557411053 /nfs/dbraw/zinc/41/10/53/557411053.db2.gz HITDWRNDQLFYQF-UHFFFAOYSA-N 0 2 407.502 2.465 50 0 HEAALN COCCOc1ccc(-c2nnc(CCC(=O)N3CCCCC3)c(=O)[nH]2)cc1OC ZINC000034767192 557462390 /nfs/dbraw/zinc/46/23/90/557462390.db2.gz KGSYKZYBYCHGSE-UHFFFAOYSA-N 0 2 416.478 2.223 50 0 HEAALN Cc1nn(C)cc1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)c(Cl)c2)n1 ZINC000002804477 557763584 /nfs/dbraw/zinc/76/35/84/557763584.db2.gz GBFAIFSGOCWKFT-UHFFFAOYSA-N 0 2 401.279 2.476 50 0 HEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cccc(NC(=O)[C@H]2CCCO2)c1 ZINC000013013145 558503653 /nfs/dbraw/zinc/50/36/53/558503653.db2.gz NQBLCUQIGVIPJN-OAHLLOKOSA-N 0 2 412.471 2.374 50 0 HEAALN Cc1nn(C)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000017092264 558820703 /nfs/dbraw/zinc/82/07/03/558820703.db2.gz DWGOKLSRQSJVRL-UHFFFAOYSA-N 0 2 420.516 2.008 50 0 HEAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)[C@H]1CC(=O)N(c2ccc(F)cc2F)C1 ZINC000072280509 559050567 /nfs/dbraw/zinc/05/05/67/559050567.db2.gz XBZUXDWLTHCXLC-NSHDSACASA-N 0 2 400.341 2.300 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101761945 560800468 /nfs/dbraw/zinc/80/04/68/560800468.db2.gz UMYGACTYEVHKFO-GFCCVEGCSA-N 0 2 407.268 2.244 50 0 HEAALN CCCCn1c(O)c(C2=NN[C@@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O ZINC000101761945 560800469 /nfs/dbraw/zinc/80/04/69/560800469.db2.gz UMYGACTYEVHKFO-GFCCVEGCSA-N 0 2 407.268 2.244 50 0 HEAALN Cc1[nH]ncc1CNC(=O)COCc1nnc(C(=O)Nc2cccc(Cl)c2)s1 ZINC000032987550 568510518 /nfs/dbraw/zinc/51/05/18/568510518.db2.gz JHKDJTWLXCEASU-UHFFFAOYSA-N 0 2 420.882 2.308 50 0 HEAALN CCc1nc2sc([C@H](c3ccc(OC)c(OC)c3)N3CC[NH+](C)CC3)c([O-])n2n1 ZINC000022577961 568770244 /nfs/dbraw/zinc/77/02/44/568770244.db2.gz IEIKADSIFMKZSW-KRWDZBQOSA-N 0 2 417.535 2.413 50 0 HEAALN CCc1nc2sc([C@@H](c3ccc(CC)cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578285 568770349 /nfs/dbraw/zinc/77/03/49/568770349.db2.gz ZBWQBANDIHKVIJ-GOSISDBHSA-N 0 2 415.563 2.321 50 0 HEAALN CCOC(=O)N1CCN([C@@H](c2cccc(OC)c2)C2Sc3ncnn3C2=O)CC1 ZINC000022609888 568771853 /nfs/dbraw/zinc/77/18/53/568771853.db2.gz NLRHBTMLRUMJBH-HNNXBMFYSA-N 0 2 417.491 2.369 50 0 HEAALN Cn1cc(S(=O)(=O)Nc2cnn(COc3ccc(Br)cc3)c2)cn1 ZINC000002803436 568811396 /nfs/dbraw/zinc/81/13/96/568811396.db2.gz SXZQMPFREFVLEI-UHFFFAOYSA-N 0 2 412.269 2.216 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C)[C@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000003202196 568861468 /nfs/dbraw/zinc/86/14/68/568861468.db2.gz GPAOJILOQKOBDM-YLJYHZDGSA-N 0 2 417.531 2.445 50 0 HEAALN C[C@H](Cn1cc[nH+]c1)NC(=O)Cc1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000040154175 571201510 /nfs/dbraw/zinc/20/15/10/571201510.db2.gz DZKODCNDIRXWTJ-CQSZACIVSA-N 0 2 404.517 2.493 50 0 HEAALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C1=O ZINC000000982414 524535685 /nfs/dbraw/zinc/53/56/85/524535685.db2.gz DYXLCVNSDOQINW-UKTHLTGXSA-N 0 2 412.398 2.387 50 0 HEAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)[C@@H]1CC(=O)N(c2ccc(F)cc2F)C1 ZINC000072280508 558705268 /nfs/dbraw/zinc/70/52/68/558705268.db2.gz XBZUXDWLTHCXLC-LLVKDONJSA-N 0 2 400.341 2.300 50 0 HEAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000100751010 559262847 /nfs/dbraw/zinc/26/28/47/559262847.db2.gz PWGHRTPTKRAICO-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000100751010 559262848 /nfs/dbraw/zinc/26/28/48/559262848.db2.gz PWGHRTPTKRAICO-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@H+](C)CC3)OCO2 ZINC000100751010 559262850 /nfs/dbraw/zinc/26/28/50/559262850.db2.gz PWGHRTPTKRAICO-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000100751010 559262852 /nfs/dbraw/zinc/26/28/52/559262852.db2.gz PWGHRTPTKRAICO-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765768 560799399 /nfs/dbraw/zinc/79/93/99/560799399.db2.gz YUIUGEKRKCXISY-CYBMUJFWSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765768 560799400 /nfs/dbraw/zinc/79/94/00/560799400.db2.gz YUIUGEKRKCXISY-CYBMUJFWSA-N 0 2 418.475 2.253 50 0 HEAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000020410740 568605207 /nfs/dbraw/zinc/60/52/07/568605207.db2.gz NSKCYNSTAYDPOK-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000020410740 568605208 /nfs/dbraw/zinc/60/52/08/568605208.db2.gz NSKCYNSTAYDPOK-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@H+](C)CC3)OCO2 ZINC000020410740 568605209 /nfs/dbraw/zinc/60/52/09/568605209.db2.gz NSKCYNSTAYDPOK-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020410740 568605210 /nfs/dbraw/zinc/60/52/10/568605210.db2.gz NSKCYNSTAYDPOK-CQSZACIVSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1ccc(-c2cnc(C)o2)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000021033136 568659495 /nfs/dbraw/zinc/65/94/95/568659495.db2.gz WLGRWEDUYBBNIL-UHFFFAOYSA-N 0 2 423.472 2.107 50 0 HEAALN CCc1nc2sc([C@H](c3ccc(C)cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578275 568770452 /nfs/dbraw/zinc/77/04/52/568770452.db2.gz NFVYLSPEAREJNW-KRWDZBQOSA-N 0 2 401.536 2.067 50 0 HEAALN CCc1nc2sc([C@@H](c3ccc(C)cc3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578269 568770513 /nfs/dbraw/zinc/77/05/13/568770513.db2.gz NFVYLSPEAREJNW-QGZVFWFLSA-N 0 2 401.536 2.067 50 0 HEAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cccc(S(C)(=O)=O)c1 ZINC000012730410 568922526 /nfs/dbraw/zinc/92/25/26/568922526.db2.gz QOQWOBBKBQZALC-UHFFFAOYSA-N 0 2 405.501 2.441 50 0 HEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589975 569069142 /nfs/dbraw/zinc/06/91/42/569069142.db2.gz QPRVYQVVMCQWOU-UHFFFAOYSA-N 0 2 404.511 2.016 50 0 HEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589981 569069147 /nfs/dbraw/zinc/06/91/47/569069147.db2.gz SBERGPHMXVOQQP-UHFFFAOYSA-N 0 2 404.511 2.018 50 0 HEAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)c1 ZINC000064922113 569122180 /nfs/dbraw/zinc/12/21/80/569122180.db2.gz HVROJUGNETXWOF-UHFFFAOYSA-N 0 2 407.492 2.388 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccc(F)cc1)c2=O ZINC000016840505 569264469 /nfs/dbraw/zinc/26/44/69/569264469.db2.gz AMZNVKDLUVXZRE-UHFFFAOYSA-N 0 2 401.419 2.301 50 0 HEAALN C[C@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@](C)=O ZINC000089895518 569267987 /nfs/dbraw/zinc/26/79/87/569267987.db2.gz CVRDEDCDLDKTJX-OIRASMEMSA-N 0 2 400.547 2.436 50 0 HEAALN COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(CCc3ccccc3)c1=O)[NH2+]CC2 ZINC000008768495 571116319 /nfs/dbraw/zinc/11/63/19/571116319.db2.gz QFFQAYQQNZVEGK-HXUWFJFHSA-N 0 2 423.469 2.150 50 0 biogenic HEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(O)nc([O-])n(Cc2ccccc2)c1=O ZINC000009012718 571210990 /nfs/dbraw/zinc/21/09/90/571210990.db2.gz GAFYNYNAOBLSGP-FQEVSTJZSA-N 0 2 418.453 2.428 50 0 biogenic HEAALN O=C(Nn1cnc2c(cnn2-c2ccccc2)c1=O)c1ccc(Br)o1 ZINC000010251326 571298053 /nfs/dbraw/zinc/29/80/53/571298053.db2.gz ZFEMHQDUCUJUDB-UHFFFAOYSA-N 0 2 400.192 2.322 50 0 HEAALN COC(=O)c1ccc(S(=O)(=O)Nc2noc(-c3ccc(Cl)cc3)n2)cc1OC ZINC000328594098 571306877 /nfs/dbraw/zinc/30/68/77/571306877.db2.gz PLJXZINIJFSPOG-UHFFFAOYSA-N 0 2 423.834 2.986 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc(NCN3C(=O)c4ccccc4C3=O)cc2)no1 ZINC000001028680 557145982 /nfs/dbraw/zinc/14/59/82/557145982.db2.gz NURVOCLEOZSEHB-UHFFFAOYSA-N 0 2 412.427 2.449 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccncc3)cc2)no1 ZINC000003140514 557450809 /nfs/dbraw/zinc/45/08/09/557450809.db2.gz PCWHHMISMOXNDJ-UHFFFAOYSA-N 0 2 417.472 2.306 50 0 HEAALN CCNC(=O)N1CCc2ccc(NS(=O)(=O)c3ccsc3C(=O)OC)cc21 ZINC000072301076 558751124 /nfs/dbraw/zinc/75/11/24/558751124.db2.gz PFLGYQFBXINIQX-UHFFFAOYSA-N 0 2 409.489 2.428 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H](O)CC(C)C)CC3)no1 ZINC000077440189 559005426 /nfs/dbraw/zinc/00/54/26/559005426.db2.gz LQAIDXJYAFJOPD-QGZVFWFLSA-N 0 2 407.492 2.076 50 0 HEAALN COC(=O)C[C@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O ZINC000206255544 560555533 /nfs/dbraw/zinc/55/55/33/560555533.db2.gz QKPKVTGCFKHOEZ-GFCCVEGCSA-N 0 2 404.220 2.253 50 0 HEAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000018210644 560784548 /nfs/dbraw/zinc/78/45/48/560784548.db2.gz NSKCYNSTAYDPOK-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000018210644 560784549 /nfs/dbraw/zinc/78/45/49/560784549.db2.gz NSKCYNSTAYDPOK-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@H+](C)CC3)OCO2 ZINC000018210644 560784551 /nfs/dbraw/zinc/78/45/51/560784551.db2.gz NSKCYNSTAYDPOK-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000018210644 560784553 /nfs/dbraw/zinc/78/45/53/560784553.db2.gz NSKCYNSTAYDPOK-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cccs1 ZINC000101765227 560799433 /nfs/dbraw/zinc/79/94/33/560799433.db2.gz QYIWDFDSGFNIJY-HNNXBMFYSA-N 0 2 424.482 2.440 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1cccs1 ZINC000101765227 560799435 /nfs/dbraw/zinc/79/94/35/560799435.db2.gz QYIWDFDSGFNIJY-HNNXBMFYSA-N 0 2 424.482 2.440 50 0 HEAALN Cc1ccccc1OCC(=O)Nc1ccc(OCc2cc(=O)n3nc[nH]c3n2)cc1 ZINC000102621569 560818337 /nfs/dbraw/zinc/81/83/37/560818337.db2.gz ZAWJZCCPUOQQIL-UHFFFAOYSA-N 0 2 405.414 2.323 50 0 HEAALN CON(C)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000024454647 568511862 /nfs/dbraw/zinc/51/18/62/568511862.db2.gz CZYJTRFFYACQCO-OAHLLOKOSA-N 0 2 404.492 2.133 50 0 HEAALN CON(C)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000024454647 568511863 /nfs/dbraw/zinc/51/18/63/568511863.db2.gz CZYJTRFFYACQCO-OAHLLOKOSA-N 0 2 404.492 2.133 50 0 HEAALN CCOC(=O)N1CCN([C@@H](c2cccc(F)c2)C2Sc3ncnn3C2=O)CC1 ZINC000022609578 568771735 /nfs/dbraw/zinc/77/17/35/568771735.db2.gz AKLDJKUKBPBBEH-AWEZNQCLSA-N 0 2 405.455 2.499 50 0 HEAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1-n1cnnn1 ZINC000055601839 568780411 /nfs/dbraw/zinc/78/04/11/568780411.db2.gz WTZUWBDYCGAFHX-UHFFFAOYSA-N 0 2 410.253 2.234 50 0 HEAALN CCOc1ccc(Cn2cc(NS(=O)(=O)c3cnn(C)c3)cn2)cc1OCC ZINC000002804857 568811531 /nfs/dbraw/zinc/81/15/31/568811531.db2.gz ATDRYCPTFWHOCW-UHFFFAOYSA-N 0 2 405.480 2.263 50 0 HEAALN CC(C)OCCCNC(=O)CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3 ZINC000002974446 568832370 /nfs/dbraw/zinc/83/23/70/568832370.db2.gz BOZZLOPYQCKVPP-UHFFFAOYSA-N 0 2 407.492 2.499 50 0 HEAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086301 568998329 /nfs/dbraw/zinc/99/83/29/568998329.db2.gz IRFDASQEUZYAHO-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086301 568998331 /nfs/dbraw/zinc/99/83/31/568998331.db2.gz IRFDASQEUZYAHO-INIZCTEOSA-N 0 2 400.504 2.345 50 0 HEAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@H](C)CO)cc3s2)cc1 ZINC000036575584 569201010 /nfs/dbraw/zinc/20/10/10/569201010.db2.gz OOFLCGMUKXZLDT-LLVKDONJSA-N 0 2 421.500 2.216 50 0 HEAALN COC(=O)c1n[nH]cc1NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000170610062 569245477 /nfs/dbraw/zinc/24/54/77/569245477.db2.gz UDBNBENLIIAHMO-UHFFFAOYSA-N 0 2 406.445 2.311 50 0 HEAALN Cc1ccncc1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1Br ZINC000252482787 569289065 /nfs/dbraw/zinc/28/90/65/569289065.db2.gz DNTRHTCMPDEOBR-UHFFFAOYSA-N 0 2 405.295 2.357 50 0 HEAALN CCCn1nc(-n2cnnc2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1C ZINC000013365596 569412195 /nfs/dbraw/zinc/41/21/95/569412195.db2.gz HROQDFKBOYDFNK-UHFFFAOYSA-N 0 2 406.468 2.000 50 0 HEAALN COc1cc(NC(=O)CCNc2nc(Cl)nc3[nH]cnc32)cc(OC)c1OC ZINC000009547873 571267810 /nfs/dbraw/zinc/26/78/10/571267810.db2.gz HACRRSGEIWLQIW-UHFFFAOYSA-N 0 2 406.830 2.473 50 0 HEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2)CC1 ZINC000032947017 519876917 /nfs/dbraw/zinc/87/69/17/519876917.db2.gz KDBJMTRIAZZVTG-UHFFFAOYSA-N 0 2 424.501 2.285 50 0 HEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccco3)cc2)nc(OC)n1 ZINC000001045347 557156154 /nfs/dbraw/zinc/15/61/54/557156154.db2.gz DQOZFKWKEFZPOO-UHFFFAOYSA-N 0 2 404.404 2.140 50 0 HEAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(F)cc1)N1CCN(C(C)=O)CC1)S2 ZINC000022855113 557842339 /nfs/dbraw/zinc/84/23/39/557842339.db2.gz BXVPEMWZTPACOD-INIZCTEOSA-N 0 2 403.483 2.451 50 0 HEAALN Cc1ccc(S(=O)(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccccc2)cc1 ZINC000101582371 560797080 /nfs/dbraw/zinc/79/70/80/560797080.db2.gz GINQMQWTQDJQKA-UHFFFAOYSA-N 0 2 409.471 2.430 50 0 HEAALN CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)Nc1ccc2n[nH]cc2c1 ZINC000095445228 568611860 /nfs/dbraw/zinc/61/18/60/568611860.db2.gz NYBABAZIYVPUFF-UHFFFAOYSA-N 0 2 410.477 2.134 50 0 HEAALN COc1ccccc1[C@H](NS(=O)(=O)c1ccc(C(=O)[O-])cc1)c1[nH+]ccn1C ZINC000012507786 568839949 /nfs/dbraw/zinc/83/99/49/568839949.db2.gz LPFXDDLTPKZVPA-KRWDZBQOSA-N 0 2 401.444 2.195 50 0 HEAALN CC(C)C(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-] ZINC000035482686 569039567 /nfs/dbraw/zinc/03/95/67/569039567.db2.gz NOPWCDBLVNAJSU-UHFFFAOYSA-N 0 2 404.511 2.016 50 0 HEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cnn2c1OCCC2 ZINC000090583820 569041313 /nfs/dbraw/zinc/04/13/13/569041313.db2.gz HOVIQYYYONGQSA-UHFFFAOYSA-N 0 2 405.461 2.175 50 0 HEAALN Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064589325 569068977 /nfs/dbraw/zinc/06/89/77/569068977.db2.gz QKKPCBNJOWNUSL-UHFFFAOYSA-N 0 2 424.501 2.156 50 0 HEAALN Cc1noc(-c2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)s2)c1C ZINC000065031275 569157348 /nfs/dbraw/zinc/15/73/48/569157348.db2.gz QNERMCSBZBBZDQ-UHFFFAOYSA-N 0 2 413.502 2.468 50 0 HEAALN CCNS(=O)(=O)c1ccc(F)c(C(=O)N2CCC(c3n[nH]c(=S)o3)CC2)c1 ZINC000065587935 569236582 /nfs/dbraw/zinc/23/65/82/569236582.db2.gz DDHOLDJXFWTDOP-UHFFFAOYSA-N 0 2 414.484 2.189 50 0 HEAALN COc1ccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]2)cc1 ZINC000034762744 557460372 /nfs/dbraw/zinc/46/03/72/557460372.db2.gz OWNJYEPVNLLMNH-UHFFFAOYSA-N 0 2 408.414 2.231 50 0 HEAALN Cc1nn(C)cc1S(=O)(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1 ZINC000002804453 557763577 /nfs/dbraw/zinc/76/35/77/557763577.db2.gz SJPFSRLNHXYOCE-UHFFFAOYSA-N 0 2 401.279 2.476 50 0 HEAALN CCc1nc2n(n1)C(=O)C([C@H](c1cccc(F)c1)N1CCN(C(C)=O)CC1)S2 ZINC000022855110 557842246 /nfs/dbraw/zinc/84/22/46/557842246.db2.gz PXYFFTKDTTVFKS-INIZCTEOSA-N 0 2 403.483 2.451 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000013777515 558592688 /nfs/dbraw/zinc/59/26/88/558592688.db2.gz UCTABLVRAKRRDT-WMCAYINRSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000013777515 558592689 /nfs/dbraw/zinc/59/26/89/558592689.db2.gz UCTABLVRAKRRDT-WMCAYINRSA-N 0 2 413.433 2.298 50 0 HEAALN CCNS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc21 ZINC000097162348 558998178 /nfs/dbraw/zinc/99/81/78/558998178.db2.gz OPDPOKIFTIBLBT-UHFFFAOYSA-N 0 2 409.464 2.473 50 0 HEAALN COCCNC(Nc1ccccc1)=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000004916180 559204165 /nfs/dbraw/zinc/20/41/65/559204165.db2.gz RRPSWFANMRTDRQ-MSUUIHNZSA-N 0 2 414.849 2.483 50 0 HEAALN COC(=O)C[C@@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O ZINC000206255514 560555529 /nfs/dbraw/zinc/55/55/29/560555529.db2.gz QKPKVTGCFKHOEZ-LBPRGKRZSA-N 0 2 404.220 2.253 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3)C2)c1=O ZINC000101764832 560801234 /nfs/dbraw/zinc/80/12/34/560801234.db2.gz LLAKEIBFNVSRGN-INIZCTEOSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3)C2)c1O ZINC000101764832 560801235 /nfs/dbraw/zinc/80/12/35/560801235.db2.gz LLAKEIBFNVSRGN-INIZCTEOSA-N 0 2 414.462 2.139 50 0 HEAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)COc1ccccc1 ZINC000096319232 568727480 /nfs/dbraw/zinc/72/74/80/568727480.db2.gz WWKXCGIXTZZKFK-UHFFFAOYSA-N 0 2 419.441 2.347 50 0 HEAALN COc1cccc(S(N)(=O)=O)c1NS(=O)(=O)c1cc(C)c(F)cc1Cl ZINC000242273670 568732573 /nfs/dbraw/zinc/73/25/73/568732573.db2.gz YEWSWRMSIFAOSB-UHFFFAOYSA-N 0 2 408.860 2.244 50 0 HEAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086299 568998254 /nfs/dbraw/zinc/99/82/54/568998254.db2.gz IRFDASQEUZYAHO-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCC2)c1 ZINC000006086299 568998256 /nfs/dbraw/zinc/99/82/56/568998256.db2.gz IRFDASQEUZYAHO-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394865 568999226 /nfs/dbraw/zinc/99/92/26/568999226.db2.gz NHTMRDCRTGVDPG-INIZCTEOSA-N 0 2 400.504 2.391 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394865 568999228 /nfs/dbraw/zinc/99/92/28/568999228.db2.gz NHTMRDCRTGVDPG-INIZCTEOSA-N 0 2 400.504 2.391 50 0 HEAALN CS(=O)(=O)c1ccc(-c2ccc(NS(=O)(=O)c3ccccc3F)cc2)nn1 ZINC000007428210 569238525 /nfs/dbraw/zinc/23/85/25/569238525.db2.gz BLQCZMJLZKHJJC-UHFFFAOYSA-N 0 2 407.448 2.487 50 0 HEAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749119 571111639 /nfs/dbraw/zinc/11/16/39/571111639.db2.gz HYDIBFDUOVTOAM-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1ccc(C(=O)N2CCC2)cc1 ZINC000008749119 571111640 /nfs/dbraw/zinc/11/16/40/571111640.db2.gz HYDIBFDUOVTOAM-MRXNPFEDSA-N 0 2 400.504 2.345 50 0 HEAALN COc1ccc([C@@H]2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(N)=O)cnn32)cc1OC ZINC000009409631 571255707 /nfs/dbraw/zinc/25/57/07/571255707.db2.gz QISJCBNONXMMBR-AWEZNQCLSA-N 0 2 424.413 2.080 50 0 HEAALN CS(=O)(=O)Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1 ZINC000012324148 132358554 /nfs/dbraw/zinc/35/85/54/132358554.db2.gz ZJZLOXOXHUWUMW-UHFFFAOYSA-N 0 2 414.940 2.059 50 0 HEAALN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002288674 557334585 /nfs/dbraw/zinc/33/45/85/557334585.db2.gz UCTABLVRAKRRDT-QVDLRHOJSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000002288674 557334587 /nfs/dbraw/zinc/33/45/87/557334587.db2.gz UCTABLVRAKRRDT-QVDLRHOJSA-N 0 2 413.433 2.298 50 0 HEAALN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccnc1 ZINC000002321989 557337209 /nfs/dbraw/zinc/33/72/09/557337209.db2.gz AGVRGXSWVUZSNS-UHFFFAOYSA-N 0 2 419.513 2.466 50 0 HEAALN O=C(NCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccco1 ZINC000025925588 558652384 /nfs/dbraw/zinc/65/23/84/558652384.db2.gz UVRWCIMEUJICDQ-UHFFFAOYSA-N 0 2 419.484 2.302 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCc1ccc(F)cc1)c2=O ZINC000032959230 558754989 /nfs/dbraw/zinc/75/49/89/558754989.db2.gz LKGMVZYSUMNHCF-UHFFFAOYSA-N 0 2 415.446 2.317 50 0 HEAALN COCCCNC(=O)C1(c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1 ZINC000033274726 558764288 /nfs/dbraw/zinc/76/42/88/558764288.db2.gz FWIHLFIHCXDCTP-UHFFFAOYSA-N 0 2 407.492 2.277 50 0 HEAALN COc1cc([C@@H](C2Sc3nc(C)nn3C2=O)N2CCOCC2)cc(OC)c1OC ZINC000023158010 559022509 /nfs/dbraw/zinc/02/25/09/559022509.db2.gz SZPGIAZIAUGXKD-HNNXBMFYSA-N 0 2 420.491 2.252 50 0 HEAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)=NN1 ZINC000101762465 560800705 /nfs/dbraw/zinc/80/07/05/560800705.db2.gz APSXUXPLHVBPMZ-INIZCTEOSA-N 0 2 406.442 2.128 50 0 HEAALN CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)=NN1 ZINC000101762465 560800707 /nfs/dbraw/zinc/80/07/07/560800707.db2.gz APSXUXPLHVBPMZ-INIZCTEOSA-N 0 2 406.442 2.128 50 0 HEAALN CCOc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)=NN1 ZINC000101762568 560800729 /nfs/dbraw/zinc/80/07/29/560800729.db2.gz KMPKXCMUEPSWAX-QGZVFWFLSA-N 0 2 420.469 2.322 50 0 HEAALN CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2O)=NN1 ZINC000101762568 560800731 /nfs/dbraw/zinc/80/07/31/560800731.db2.gz KMPKXCMUEPSWAX-QGZVFWFLSA-N 0 2 420.469 2.322 50 0 HEAALN Cc1ccc(-c2noc(CCCC(=O)N3CCc4nc5cc[nH]n5c(=O)c4C3)n2)cc1 ZINC000102991132 560836564 /nfs/dbraw/zinc/83/65/64/560836564.db2.gz VXBZYJVRIWVTCB-UHFFFAOYSA-N 0 2 418.457 2.289 50 0 HEAALN COc1cc(OC)c(NC(=O)Cc2csc(NS(C)(=O)=O)n2)cc1Cl ZINC000012324130 568471642 /nfs/dbraw/zinc/47/16/42/568471642.db2.gz XDGLOFWWAAOGSE-UHFFFAOYSA-N 0 2 405.885 2.366 50 0 HEAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)OC)CC2 ZINC000096096311 568688865 /nfs/dbraw/zinc/68/88/65/568688865.db2.gz HRVOJCXJFOYLBF-UHFFFAOYSA-N 0 2 410.473 2.460 50 0 HEAALN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O ZINC000008158273 568978790 /nfs/dbraw/zinc/97/87/90/568978790.db2.gz SEAQVAPDFDAKRF-QGZVFWFLSA-N 0 2 403.236 2.346 50 0 HEAALN CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NCCC)CC2)cc1C(=O)[O-] ZINC000064589757 569069080 /nfs/dbraw/zinc/06/90/80/569069080.db2.gz BSVUJMGUYBELLA-UHFFFAOYSA-N 0 2 404.511 2.162 50 0 HEAALN Cc1nn(-c2ccc(C)cc2)c(C)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000064947331 569129293 /nfs/dbraw/zinc/12/92/93/569129293.db2.gz AOHSMEAWDXXYRW-UHFFFAOYSA-N 0 2 420.516 2.246 50 0 HEAALN COC(=O)[C@H](CC(C)C)NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000009187810 571235340 /nfs/dbraw/zinc/23/53/40/571235340.db2.gz GKDXGAHVATYVQZ-HNNXBMFYSA-N 0 2 424.479 2.493 50 0 HEAALN NC(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009828739 571286999 /nfs/dbraw/zinc/28/69/99/571286999.db2.gz KCGFRMVZMPVINY-UHFFFAOYSA-N 0 2 416.484 2.224 50 0 HEAALN CCOC(=O)[C@@H]1CCCN(C(=O)CCc2nnc(-c3cccc(F)c3)[nH]c2=O)C1 ZINC000034768565 557463358 /nfs/dbraw/zinc/46/33/58/557463358.db2.gz XEBUIWQHIUSZNM-CQSZACIVSA-N 0 2 402.426 2.118 50 0 HEAALN NC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 ZINC000021363969 558437448 /nfs/dbraw/zinc/43/74/48/558437448.db2.gz KYUHLPYYTDKWBI-CQSZACIVSA-N 0 2 411.487 2.132 50 0 HEAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc(Cl)s1 ZINC000013143937 558522447 /nfs/dbraw/zinc/52/24/47/558522447.db2.gz MAVGMEDKBJIMNN-UHFFFAOYSA-N 0 2 422.937 2.223 50 0 HEAALN O=C(NCCO)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1 ZINC000013690004 558572158 /nfs/dbraw/zinc/57/21/58/558572158.db2.gz GEQDHBLAINCJFT-UHFFFAOYSA-N 0 2 411.892 2.473 50 0 HEAALN C[C@]1(CCc2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O ZINC000023946680 558582145 /nfs/dbraw/zinc/58/21/45/558582145.db2.gz QVYWSQABAQJHTO-GOSISDBHSA-N 0 2 417.263 2.432 50 0 HEAALN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000013777513 558868873 /nfs/dbraw/zinc/86/88/73/558868873.db2.gz UCTABLVRAKRRDT-ODMWJAAVSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000013777513 558868875 /nfs/dbraw/zinc/86/88/75/558868875.db2.gz UCTABLVRAKRRDT-ODMWJAAVSA-N 0 2 413.433 2.298 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)C2CCOCC2)CC3)no1 ZINC000077393041 559003731 /nfs/dbraw/zinc/00/37/31/559003731.db2.gz YNRVTOWPPRGRHO-UHFFFAOYSA-N 0 2 405.476 2.095 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccccc3OCC)C2)c1=O ZINC000101456859 560795675 /nfs/dbraw/zinc/79/56/75/560795675.db2.gz RXEGBNQLSVXNLO-INIZCTEOSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccccc3OCC)C2)c1O ZINC000101456859 560795677 /nfs/dbraw/zinc/79/56/77/560795677.db2.gz RXEGBNQLSVXNLO-INIZCTEOSA-N 0 2 414.462 2.139 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cccs1 ZINC000101765231 560799550 /nfs/dbraw/zinc/79/95/50/560799550.db2.gz QYIWDFDSGFNIJY-OAHLLOKOSA-N 0 2 424.482 2.440 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1cccs1 ZINC000101765231 560799552 /nfs/dbraw/zinc/79/95/52/560799552.db2.gz QYIWDFDSGFNIJY-OAHLLOKOSA-N 0 2 424.482 2.440 50 0 HEAALN CCOc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762285 560800415 /nfs/dbraw/zinc/80/04/15/560800415.db2.gz UJBKOUSEBQUZEF-QGZVFWFLSA-N 0 2 406.442 2.128 50 0 HEAALN CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762285 560800417 /nfs/dbraw/zinc/80/04/17/560800417.db2.gz UJBKOUSEBQUZEF-QGZVFWFLSA-N 0 2 406.442 2.128 50 0 HEAALN COC(=O)c1ccc(NS(=O)(=O)c2c(C)n(C)c(C)c2C(=O)N2CCCC2)cc1 ZINC000021154096 568673010 /nfs/dbraw/zinc/67/30/10/568673010.db2.gz AMTPMKREPUFTPM-UHFFFAOYSA-N 0 2 419.503 2.465 50 0 HEAALN COC(=O)C[C@@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O ZINC000096231978 568707694 /nfs/dbraw/zinc/70/76/94/568707694.db2.gz LXEMVKOKEZCFDT-LBPRGKRZSA-N 0 2 404.220 2.253 50 0 HEAALN CCc1nc2sc([C@@H](c3cccc(Cl)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578209 568770482 /nfs/dbraw/zinc/77/04/82/568770482.db2.gz YJWOSGBZJMXQHQ-MRXNPFEDSA-N 0 2 421.954 2.412 50 0 HEAALN CCCn1c(=O)c2ccc(C(=O)N3CCN(C(=O)OCC)CC3)cc2[nH]c1=S ZINC000003043724 568848211 /nfs/dbraw/zinc/84/82/11/568848211.db2.gz FHMJHUAOMNMMQE-UHFFFAOYSA-N 0 2 404.492 2.010 50 0 HEAALN CSc1nc(O)c(C(c2ccccc2F)C2C(=O)N=C(SC)NC2=O)c(=O)[nH]1 ZINC000035254499 569015245 /nfs/dbraw/zinc/01/52/45/569015245.db2.gz SZMHXATVEKRUPY-UHFFFAOYSA-N 0 2 422.463 2.028 50 0 HEAALN CNS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000001917476 569059369 /nfs/dbraw/zinc/05/93/69/569059369.db2.gz JXWWFKGMXBVXMO-UHFFFAOYSA-N 0 2 401.466 2.144 50 0 HEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)CC(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589815 569069017 /nfs/dbraw/zinc/06/90/17/569069017.db2.gz ZEFWVPQAJMLSHX-UHFFFAOYSA-N 0 2 404.511 2.018 50 0 HEAALN Cc1ccnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)n1 ZINC000002464705 569284671 /nfs/dbraw/zinc/28/46/71/569284671.db2.gz AHTHZEOWTDUPBV-UHFFFAOYSA-N 0 2 410.502 2.448 50 0 HEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 ZINC000000856717 523352124 /nfs/dbraw/zinc/35/21/24/523352124.db2.gz SCXMCONNAVKDNE-UHFFFAOYSA-N 0 2 413.405 2.414 50 0 HEAALN O=C(CCc1nnc(Cc2ccc3c(c2)OCO3)[nH]c1=O)NCc1ccc(F)cc1 ZINC000034768535 557462924 /nfs/dbraw/zinc/46/29/24/557462924.db2.gz BGCDKQLDCYFNPL-UHFFFAOYSA-N 0 2 410.405 2.285 50 0 HEAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CCOCC3)cc2[nH]c1=S ZINC000003043764 557787045 /nfs/dbraw/zinc/78/70/45/557787045.db2.gz IHLBBSBPHHSOMG-UHFFFAOYSA-N 0 2 411.483 2.215 50 0 HEAALN Cc1nnsc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000020894196 558419951 /nfs/dbraw/zinc/41/99/51/558419951.db2.gz AYDBLOBAFXHDTR-UHFFFAOYSA-N 0 2 404.477 2.306 50 0 HEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033078719 558868089 /nfs/dbraw/zinc/86/80/89/558868089.db2.gz VJLHOUZFKGUTEB-UHFFFAOYSA-N 0 2 424.501 2.285 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CCc3ccccc3C1)c2=O ZINC000033252487 558920836 /nfs/dbraw/zinc/92/08/36/558920836.db2.gz ZCOHROUNEXRGQI-UHFFFAOYSA-N 0 2 423.494 2.447 50 0 HEAALN CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(c4cc(OC)ccc4OC)=NO[C@@H]3C2=O)cc1 ZINC000101315965 560791621 /nfs/dbraw/zinc/79/16/21/560791621.db2.gz REUNPHVQUDAVLJ-MJGOQNOKSA-N 0 2 424.409 2.173 50 0 HEAALN COC(=O)c1ccc(COc2c(OC)cc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2OC)o1 ZINC000020606361 560885800 /nfs/dbraw/zinc/88/58/00/560885800.db2.gz HOSCMJLFLVHKFN-SJCJKPOMSA-N 0 2 423.443 2.451 50 0 HEAALN CCOC(=O)N1CCN([C@H](c2ccc(F)cc2)C2Sc3ncnn3C2=O)CC1 ZINC000022609720 568771920 /nfs/dbraw/zinc/77/19/20/568771920.db2.gz NXTVQUKRJONFGD-CQSZACIVSA-N 0 2 405.455 2.499 50 0 HEAALN CCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCC3)CC2)cc1C(=O)[O-] ZINC000064589367 569068996 /nfs/dbraw/zinc/06/89/96/569068996.db2.gz AMJBFDGLOMMWPW-UHFFFAOYSA-N 0 2 416.522 2.258 50 0 HEAALN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N[C@@H]1CCN(c2ccccc2Cl)C1=O ZINC000170596614 569241667 /nfs/dbraw/zinc/24/16/67/569241667.db2.gz HNJVAAHOPRVDCX-YPMHNXCESA-N 0 2 405.804 2.265 50 0 HEAALN CCCCCCn1c(=O)[nH]c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c1=O ZINC000017112438 569274857 /nfs/dbraw/zinc/27/48/57/569274857.db2.gz PKCLLYZKWMXFRS-GJZGRUSLSA-N 0 2 404.419 2.395 50 0 biogenic HEAALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3)C2=O)c1 ZINC000001152996 132239320 /nfs/dbraw/zinc/23/93/20/132239320.db2.gz JRCHOKQXGJYFAW-CPNJWEJPSA-N 0 2 407.426 2.198 50 0 HEAALN CC(=O)N1CCN([C@@H](c2ccc(F)c(F)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022627494 557113529 /nfs/dbraw/zinc/11/35/29/557113529.db2.gz HWEJDWFUSUXSCC-HNNXBMFYSA-N 0 2 407.446 2.337 50 0 HEAALN COCCOc1ccc(-c2nnc(CCC(=O)N3CCC(C)CC3)c(=O)[nH]2)cc1 ZINC000034763857 557461167 /nfs/dbraw/zinc/46/11/67/557461167.db2.gz UEOBZARCNVIXFE-UHFFFAOYSA-N 0 2 400.479 2.461 50 0 HEAALN O=C(NCc1cccnc1)C(F)(F)C(F)(F)C(F)(F)C(=O)NCc1cccnc1 ZINC000006456820 557703309 /nfs/dbraw/zinc/70/33/09/557703309.db2.gz ABDOGYQRCYBEAV-UHFFFAOYSA-N 0 2 420.313 2.315 50 0 HEAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2ccccc2F)n1 ZINC000002804066 557763284 /nfs/dbraw/zinc/76/32/84/557763284.db2.gz OQVBLZKYDTYRBB-UHFFFAOYSA-N 0 2 400.386 2.475 50 0 HEAALN CCC(NCCCn1cc[nH+]c1)=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000020267703 558352853 /nfs/dbraw/zinc/35/28/53/558352853.db2.gz BWASEXGMFJQIHX-FOCLMDBBSA-N 0 2 401.854 2.463 50 0 HEAALN COC(=O)[C@H](C)NC(=O)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C ZINC000020736130 558407890 /nfs/dbraw/zinc/40/78/90/558407890.db2.gz VVACYLPSZGBCNT-QMMMGPOBSA-N 0 2 417.896 2.197 50 0 HEAALN CCOc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc1 ZINC000101456320 560795355 /nfs/dbraw/zinc/79/53/55/560795355.db2.gz JTMHSCPUTCKPRL-OAHLLOKOSA-N 0 2 402.476 2.255 50 0 HEAALN CCOC(=O)CCc1c(C)nc2[nH]c(CNc3cc(Cl)ccc3OC)nn2c1=O ZINC000101803168 560802276 /nfs/dbraw/zinc/80/22/76/560802276.db2.gz MEEHDXCUEUABPL-UHFFFAOYSA-N 0 2 419.869 2.496 50 0 HEAALN Cc1noc(-c2csc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)c1C ZINC000049547930 568451560 /nfs/dbraw/zinc/45/15/60/568451560.db2.gz HNADXWNOKOKLEB-UHFFFAOYSA-N 0 2 413.502 2.468 50 0 HEAALN CC(C)(CNC(=O)c1cc2ccccc2cc1[N-]S(C)(=O)=O)[NH+]1CCOCC1 ZINC000049590072 568453047 /nfs/dbraw/zinc/45/30/47/568453047.db2.gz JMAZRQRWFSKJGZ-UHFFFAOYSA-N 0 2 405.520 2.052 50 0 HEAALN CCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1F ZINC000095448006 568612493 /nfs/dbraw/zinc/61/24/93/568612493.db2.gz TUHOVBWBWJKELA-UHFFFAOYSA-N 0 2 408.502 2.192 50 0 HEAALN CCc1nc2sc([C@@H](c3ccccc3Cl)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578197 568770416 /nfs/dbraw/zinc/77/04/16/568770416.db2.gz PZKATGRBAPRZFH-MRXNPFEDSA-N 0 2 421.954 2.412 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](C)[C@@H](c2ccccc2)[NH+]2CCOCC2)cc1 ZINC000003202192 568861518 /nfs/dbraw/zinc/86/15/18/568861518.db2.gz GPAOJILOQKOBDM-XLIONFOSSA-N 0 2 417.531 2.445 50 0 HEAALN CCc1nn2c(nc(C)c(NS(=O)(=O)c3ccc(Br)s3)c2=O)[nH]1 ZINC000015942089 569024215 /nfs/dbraw/zinc/02/42/15/569024215.db2.gz BCNYFEOYHRQUDW-UHFFFAOYSA-N 0 2 418.298 2.326 50 0 HEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589979 569069105 /nfs/dbraw/zinc/06/91/05/569069105.db2.gz CJDYOWJFGYENQL-UHFFFAOYSA-N 0 2 418.538 2.408 50 0 HEAALN O=C(Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)s1)N1CCCC1 ZINC000064919658 569120930 /nfs/dbraw/zinc/12/09/30/569120930.db2.gz ZGHGGJPHNRJCIC-UHFFFAOYSA-N 0 2 408.501 2.485 50 0 HEAALN CCCCCCn1c(=O)[nH]c(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c1=O ZINC000017112436 569274845 /nfs/dbraw/zinc/27/48/45/569274845.db2.gz PKCLLYZKWMXFRS-CABCVRRESA-N 0 2 404.419 2.395 50 0 biogenic HEAALN Cc1cc(=O)c(OCC(=O)NCC2(Cc3nnc4ccccn43)CCCCC2)c[nH]1 ZINC000524735647 569291821 /nfs/dbraw/zinc/29/18/21/569291821.db2.gz PRJBPJFSMXDCQF-UHFFFAOYSA-N 0 2 409.490 2.414 50 0 HEAALN CCc1nn2c(nc(C)c(S(=O)(=O)Nc3ccc(OC)c(Cl)c3)c2=O)s1 ZINC000008594365 571087424 /nfs/dbraw/zinc/08/74/24/571087424.db2.gz JCSLJQSEQNNYIU-UHFFFAOYSA-N 0 2 414.896 2.485 50 0 HEAALN COc1ccc(S(=O)(=O)N(C)C)cc1NS(=O)(=O)c1ccc(F)c(F)c1F ZINC000008686616 571101587 /nfs/dbraw/zinc/10/15/87/571101587.db2.gz GTVNZVKQNVNOHK-UHFFFAOYSA-N 0 2 424.422 2.164 50 0 HEAALN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCC(C(=O)NCc3ccccc3)CC1)c2=O ZINC000040122817 571178513 /nfs/dbraw/zinc/17/85/13/571178513.db2.gz GZXYVYDSGRQFMN-UHFFFAOYSA-N 0 2 404.470 2.400 50 0 HEAALN COc1cc([C@@H]2CC(=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)NN2)ccc1O ZINC000008970796 132334350 /nfs/dbraw/zinc/33/43/50/132334350.db2.gz KXFKIJSIRUXZQU-FSLWVPIDSA-N 0 2 412.377 2.456 50 0 HEAALN CCCCC(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)NC(C)C)CC1 ZINC000032947202 519914091 /nfs/dbraw/zinc/91/40/91/519914091.db2.gz BDNVRWFFNOOLJG-UHFFFAOYSA-N 0 2 404.511 2.160 50 0 HEAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl ZINC000001109004 557181685 /nfs/dbraw/zinc/18/16/85/557181685.db2.gz SQHMUPATSFLMAW-UHFFFAOYSA-N 0 2 412.851 2.100 50 0 HEAALN CCCOc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[nH]2)cc1OC ZINC000034767183 557462400 /nfs/dbraw/zinc/46/24/00/557462400.db2.gz JSXKGASJQUQFLL-OAHLLOKOSA-N 0 2 416.478 2.269 50 0 HEAALN COc1ccc(C(N)=O)cc1NS(=O)(=O)c1ccc2c3c(cccc31)C(=O)N2C ZINC000008715486 557801302 /nfs/dbraw/zinc/80/13/02/557801302.db2.gz TXEKDOTTXWXJQF-UHFFFAOYSA-N 0 2 411.439 2.338 50 0 HEAALN CCn1cc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)cn1 ZINC000017089313 558817991 /nfs/dbraw/zinc/81/79/91/558817991.db2.gz PTPZYIJUXJDUBQ-UHFFFAOYSA-N 0 2 412.537 2.124 50 0 HEAALN COc1ccc(F)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000065364321 558975311 /nfs/dbraw/zinc/97/53/11/558975311.db2.gz HSXBYHCPPCASFP-UHFFFAOYSA-N 0 2 414.480 2.420 50 0 HEAALN CCN(CC)C(=O)N1CCc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2C1 ZINC000077505149 559007560 /nfs/dbraw/zinc/00/75/60/559007560.db2.gz JXNIXOOCHLGFIM-UHFFFAOYSA-N 0 2 409.537 2.467 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3)C2)c1=O ZINC000101764836 560801244 /nfs/dbraw/zinc/80/12/44/560801244.db2.gz LLAKEIBFNVSRGN-MRXNPFEDSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3)C2)c1O ZINC000101764836 560801245 /nfs/dbraw/zinc/80/12/45/560801245.db2.gz LLAKEIBFNVSRGN-MRXNPFEDSA-N 0 2 414.462 2.139 50 0 HEAALN CCc1nn2c(nc(CSc3nnc(NC(=O)c4ccccc4)s3)cc2=O)[nH]1 ZINC000102621405 560818348 /nfs/dbraw/zinc/81/83/48/560818348.db2.gz LWWGZRNNJWTMAD-UHFFFAOYSA-N 0 2 413.488 2.376 50 0 HEAALN O=C([O-])[C@H](c1c[nH]c2ccc(Cl)cc21)[NH+]1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000031809071 568505447 /nfs/dbraw/zinc/50/54/47/568505447.db2.gz IGNDBVGYNQOARC-INIZCTEOSA-N 0 2 411.853 2.436 50 0 HEAALN Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)cc1C(=O)[O-] ZINC000021886015 568758626 /nfs/dbraw/zinc/75/86/26/568758626.db2.gz SFIXFOVKDYGHCR-UHFFFAOYSA-N 0 2 424.501 2.156 50 0 HEAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cnc2n1CCC2 ZINC000097165057 568769361 /nfs/dbraw/zinc/76/93/61/568769361.db2.gz LOSPIQGXCRRAKN-UHFFFAOYSA-N 0 2 416.425 2.486 50 0 HEAALN COc1ccc(NS(=O)(=O)c2ccc3c(c2)S(=O)(=O)NC=N3)cc1Cl ZINC000015682359 568968771 /nfs/dbraw/zinc/96/87/71/568968771.db2.gz FZAOXLRRANPQSI-UHFFFAOYSA-N 0 2 401.853 2.101 50 0 HEAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cc2n(n1)CCCO2 ZINC000090583689 569041358 /nfs/dbraw/zinc/04/13/58/569041358.db2.gz ITVFMRYTKRGKHU-UHFFFAOYSA-N 0 2 405.461 2.175 50 0 HEAALN CCn1cc(C)c(C(=O)[O-])c1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000064980672 569140841 /nfs/dbraw/zinc/14/08/41/569140841.db2.gz NRSHKWXVJCAJJS-UHFFFAOYSA-N 0 2 413.474 2.130 50 0 HEAALN CS(=O)(=O)c1ccc(-c2cccc(NS(=O)(=O)c3ccccc3F)c2)nn1 ZINC000007428090 569238567 /nfs/dbraw/zinc/23/85/67/569238567.db2.gz SBIYGPLOWGIBKF-UHFFFAOYSA-N 0 2 407.448 2.487 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1cccc(OC)c1)c2=O ZINC000016960347 569269018 /nfs/dbraw/zinc/26/90/18/569269018.db2.gz WDPCAHHLGHREGE-UHFFFAOYSA-N 0 2 413.455 2.171 50 0 HEAALN COC(=O)[C@@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(C)C ZINC000009449200 571259859 /nfs/dbraw/zinc/25/98/59/571259859.db2.gz IRCLLPXHPWKKEY-HNNXBMFYSA-N 0 2 410.452 2.103 50 0 HEAALN Cn1nc(C(F)(F)F)c(Cl)c1C(=O)Nn1c(=O)c2ccccc2[nH]c1=S ZINC000002790905 557761467 /nfs/dbraw/zinc/76/14/67/557761467.db2.gz ZGLOQRSXMASVQT-UHFFFAOYSA-N 0 2 403.773 2.475 50 0 HEAALN O=C(NC[C@@H]([C@H]1CCOC1)N1CCOCC1)N1CCC(C(=O)c2ccccc2)CC1 ZINC000069950141 558651622 /nfs/dbraw/zinc/65/16/22/558651622.db2.gz CYMCRIKGZFPMHE-SFTDATJTSA-N 0 2 415.534 2.028 50 0 HEAALN Cc1ccc(F)c(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2O)c1 ZINC000072307280 558767213 /nfs/dbraw/zinc/76/72/13/558767213.db2.gz NJXVFKNCMXVSLI-UHFFFAOYSA-N 0 2 400.453 2.180 50 0 HEAALN O=C(CSCc1n[nH]c(=O)[nH]1)NCCOc1cccc(Oc2ccccc2)c1 ZINC000018155794 558832359 /nfs/dbraw/zinc/83/23/59/558832359.db2.gz MNYLANCSXOSQBA-UHFFFAOYSA-N 0 2 400.460 2.319 50 0 HEAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)cc3)CC2)c(C(=O)[O-])c1 ZINC000033078704 558868125 /nfs/dbraw/zinc/86/81/25/558868125.db2.gz IKRFIXWTUSZSAF-UHFFFAOYSA-N 0 2 410.474 2.412 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H](O)CC(C)C)CC3)no1 ZINC000077440190 559005440 /nfs/dbraw/zinc/00/54/40/559005440.db2.gz LQAIDXJYAFJOPD-KRWDZBQOSA-N 0 2 407.492 2.076 50 0 HEAALN CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(C)n[nH]c3C)cc2s1 ZINC000033298912 559048155 /nfs/dbraw/zinc/04/81/55/559048155.db2.gz OYZCNVOXUXRRDJ-UHFFFAOYSA-N 0 2 400.507 2.231 50 0 HEAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000005119752 559247549 /nfs/dbraw/zinc/24/75/49/559247549.db2.gz TUUCLBVYNIBPJK-SFHVURJKSA-N 0 2 411.845 2.379 50 0 HEAALN COc1cccc(CNC(=O)CCc2nnc(C(=O)Nc3nnc(C)s3)s2)c1 ZINC000033116060 568511074 /nfs/dbraw/zinc/51/10/74/568511074.db2.gz WRNLKIZSZRWPOT-UHFFFAOYSA-N 0 2 418.504 2.208 50 0 HEAALN Cc1cc(S(=O)(=O)N(C)C)cc(NS(=O)(=O)c2cccnc2Cl)c1C ZINC000022408629 568767622 /nfs/dbraw/zinc/76/76/22/568767622.db2.gz CVWHPHSHGFGJKP-UHFFFAOYSA-N 0 2 403.913 2.403 50 0 HEAALN CCOC(=O)N1CCN([C@@H](c2ccc(F)cc2)C2Sc3ncnn3C2=O)CC1 ZINC000022609717 568771948 /nfs/dbraw/zinc/77/19/48/568771948.db2.gz NXTVQUKRJONFGD-AWEZNQCLSA-N 0 2 405.455 2.499 50 0 HEAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(NC(C)=O)c2)c1 ZINC000012556979 568855812 /nfs/dbraw/zinc/85/58/12/568855812.db2.gz RRZSBLZYJFIECY-UHFFFAOYSA-N 0 2 406.416 2.019 50 0 HEAALN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cncc(Br)c2)C1=O ZINC000008158269 568978800 /nfs/dbraw/zinc/97/88/00/568978800.db2.gz SEAQVAPDFDAKRF-KRWDZBQOSA-N 0 2 403.236 2.346 50 0 HEAALN CC(C)(C)C(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)cc1C(=O)[O-] ZINC000064589984 569069116 /nfs/dbraw/zinc/06/91/16/569069116.db2.gz NPNMAZSZKYBOBP-UHFFFAOYSA-N 0 2 416.522 2.114 50 0 HEAALN COC(=O)[C@@H](C)NC(=O)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)sc1C ZINC000036576019 569200980 /nfs/dbraw/zinc/20/09/80/569200980.db2.gz VVACYLPSZGBCNT-MRVPVSSYSA-N 0 2 417.896 2.197 50 0 HEAALN CCCOC(=O)c1ccc(S(=O)(=O)Nc2[nH]n3ccnc3c2C(=O)OCC)cc1 ZINC000170594580 569241273 /nfs/dbraw/zinc/24/12/73/569241273.db2.gz OOXJUPKVVLPIRO-UHFFFAOYSA-N 0 2 420.447 2.207 50 0 HEAALN O=C([O-])c1ccc(Cl)c(S(=O)(=O)NCC2([NH+]3CCOCC3)CCCCC2)c1 ZINC000007777998 569308842 /nfs/dbraw/zinc/30/88/42/569308842.db2.gz LBDLAFFBJFFWKZ-UHFFFAOYSA-N 0 2 416.927 2.352 50 0 HEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(O)nc([O-])n(Cc2ccccc2)c1=O ZINC000009012719 571211009 /nfs/dbraw/zinc/21/10/09/571211009.db2.gz GAFYNYNAOBLSGP-HXUWFJFHSA-N 0 2 418.453 2.428 50 0 biogenic HEAALN CC(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1 ZINC000032947231 519703871 /nfs/dbraw/zinc/70/38/71/519703871.db2.gz UPOKDIHTLSMBME-UHFFFAOYSA-N 0 2 414.437 2.243 50 0 HEAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[nH]2)c1 ZINC000034768212 557462951 /nfs/dbraw/zinc/46/29/51/557462951.db2.gz HJBHFPZLJXBCBZ-UHFFFAOYSA-N 0 2 424.457 2.389 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000006664241 557712954 /nfs/dbraw/zinc/71/29/54/557712954.db2.gz UCTABLVRAKRRDT-LHBDJYESSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2[C@@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000006664241 557712955 /nfs/dbraw/zinc/71/29/55/557712955.db2.gz UCTABLVRAKRRDT-LHBDJYESSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@H](c1c[nH]c2cc(F)ccc21)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000020728675 558405597 /nfs/dbraw/zinc/40/55/97/558405597.db2.gz NGUUMEWCJNNBDN-IBGZPJMESA-N 0 2 417.462 2.439 50 0 HEAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000004554640 558722643 /nfs/dbraw/zinc/72/26/43/558722643.db2.gz GMVHVIPCXLCLQP-SJCJKPOMSA-N 0 2 403.412 2.431 50 0 HEAALN COC(=O)c1cc(I)c(O)c(I)c1 ZINC000038888013 558819724 /nfs/dbraw/zinc/81/97/24/558819724.db2.gz MBNGCRHTBSWFLS-UHFFFAOYSA-N 0 2 403.941 2.388 50 0 HEAALN COc1ccc(C(=O)N2CC3CC2CC3NS(=O)(=O)c2cccs2)c(OC)c1 ZINC000097125461 558995989 /nfs/dbraw/zinc/99/59/89/558995989.db2.gz YOHSQROMWAKOOT-XEZPLFJOSA-N 0 2 422.528 2.347 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H](C)n2cccn2)CC3)no1 ZINC000077458175 559005970 /nfs/dbraw/zinc/00/59/70/559005970.db2.gz OCLWOUXWZFYRCS-AWEZNQCLSA-N 0 2 415.475 2.126 50 0 HEAALN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@@H](C)C(=O)N2CCCCC2)C(C)C)cc1 ZINC000014235401 559161288 /nfs/dbraw/zinc/16/12/88/559161288.db2.gz KLLMWOQDLJMKOT-FUHWJXTLSA-N 0 2 410.536 2.242 50 0 HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(OCC)cc3)C2)c1=O ZINC000101456326 560795588 /nfs/dbraw/zinc/79/55/88/560795588.db2.gz TYQHMFIKIMCMHJ-KRWDZBQOSA-N 0 2 414.462 2.139 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(OCC)cc3)C2)c1O ZINC000101456326 560795590 /nfs/dbraw/zinc/79/55/90/560795590.db2.gz TYQHMFIKIMCMHJ-KRWDZBQOSA-N 0 2 414.462 2.139 50 0 HEAALN CCOc1ccccc1[C@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(C)=O ZINC000101456844 560795710 /nfs/dbraw/zinc/79/57/10/560795710.db2.gz HJIIHGUSFIRECY-CQSZACIVSA-N 0 2 402.476 2.255 50 0 HEAALN COC(=O)c1ccc(COc2c(OC)cc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)cc2OC)o1 ZINC000020606360 560885824 /nfs/dbraw/zinc/88/58/24/560885824.db2.gz HOSCMJLFLVHKFN-YVEFUNNKSA-N 0 2 423.443 2.451 50 0 HEAALN CS(=O)(=O)Cc1noc(NS(=O)(=O)c2csc3ccc(Cl)cc23)n1 ZINC000095466315 568623947 /nfs/dbraw/zinc/62/39/47/568623947.db2.gz KJRMHXYLXQOBGC-UHFFFAOYSA-N 0 2 407.882 2.283 50 0 HEAALN COC(=O)c1nnn(Cc2ccccc2)c1NS(=O)(=O)c1cc(F)cc(F)c1 ZINC000225694521 568665130 /nfs/dbraw/zinc/66/51/30/568665130.db2.gz ZMWZFSDOMBIUJI-UHFFFAOYSA-N 0 2 408.386 2.192 50 0 HEAALN CCOC(=O)N1CCN([C@H](c2cccc(F)c2)C2Sc3ncnn3C2=O)CC1 ZINC000022609581 568771700 /nfs/dbraw/zinc/77/17/00/568771700.db2.gz AKLDJKUKBPBBEH-CQSZACIVSA-N 0 2 405.455 2.499 50 0 HEAALN CCOC(=O)N1CCN([C@H](c2ccc(OC)cc2)C2Sc3ncnn3C2=O)CC1 ZINC000022609459 568771805 /nfs/dbraw/zinc/77/18/05/568771805.db2.gz OYOBYNHGVWVCJJ-OAHLLOKOSA-N 0 2 417.491 2.369 50 0 HEAALN COc1cccc([C@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)c2[nH+]ccn2C)c1 ZINC000012785042 568959554 /nfs/dbraw/zinc/95/95/54/568959554.db2.gz OSOXZLYUKQLTNH-HNNXBMFYSA-N 0 2 407.473 2.256 50 0 HEAALN CC(C)CC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)(C)C)CC2)cc1C(=O)[O-] ZINC000064589827 569069108 /nfs/dbraw/zinc/06/91/08/569069108.db2.gz RPJFVQYJFHEVCE-UHFFFAOYSA-N 0 2 418.538 2.406 50 0 HEAALN COc1ccc(NS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2OC)c(OC)c1 ZINC000064837124 569105045 /nfs/dbraw/zinc/10/50/45/569105045.db2.gz NIWZMIDDEAZUFW-UHFFFAOYSA-N 0 2 417.443 2.264 50 0 HEAALN NC(=O)[C@@H]1CCC[N@@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)c3ccccc3)ccc21 ZINC000036357414 569148921 /nfs/dbraw/zinc/14/89/21/569148921.db2.gz XWSGGXFVUNAKCE-OALUTQOASA-N 0 2 406.442 2.496 50 0 HEAALN NC(=O)[C@@H]1CCC[N@H+]1[C@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)c3ccccc3)ccc21 ZINC000036357414 569148922 /nfs/dbraw/zinc/14/89/22/569148922.db2.gz XWSGGXFVUNAKCE-OALUTQOASA-N 0 2 406.442 2.496 50 0 HEAALN C[C@@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@@](C)=O ZINC000089895520 569267949 /nfs/dbraw/zinc/26/79/49/569267949.db2.gz CVRDEDCDLDKTJX-MCFWBGNESA-N 0 2 400.547 2.436 50 0 HEAALN C[C@@H](CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)[S@](C)=O ZINC000089895516 569267964 /nfs/dbraw/zinc/26/79/64/569267964.db2.gz CVRDEDCDLDKTJX-FNODVLLQSA-N 0 2 400.547 2.436 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccc(OC)cc1)c2=O ZINC000016953763 569268481 /nfs/dbraw/zinc/26/84/81/569268481.db2.gz QKRUTTTZRBLLNO-UHFFFAOYSA-N 0 2 413.455 2.171 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)[C@H](OC(C)=O)[S@]2=O ZINC000004660573 132281151 /nfs/dbraw/zinc/28/11/51/132281151.db2.gz BFNSVDFANCNQHP-PIIWDFAUSA-N 0 2 401.440 2.325 50 0 HEAALN COC(=O)c1ccc2c(c1)N(Cc1ccc(C)cc1)C(=O)C(OC(C)=O)[S@]2=O ZINC000004660573 132281154 /nfs/dbraw/zinc/28/11/54/132281154.db2.gz BFNSVDFANCNQHP-PIIWDFAUSA-N 0 2 401.440 2.325 50 0 HEAALN COc1ccccc1N1CCN(C(=O)CCNc2nc(Cl)nc3[nH]cnc32)CC1 ZINC000009422972 537063550 /nfs/dbraw/zinc/06/35/50/537063550.db2.gz ATNNMGWEFLIKGB-UHFFFAOYSA-N 0 2 415.885 2.166 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)OC[C@H]2C[N@H+](Cc3ccccc3)CCO2)cc1 ZINC000004334861 557543257 /nfs/dbraw/zinc/54/32/57/557543257.db2.gz OWIADZOKVAYOGG-GOSISDBHSA-N 0 2 404.488 2.311 50 0 HEAALN Cc1ccc(S(=O)(=O)[N-]C(=O)OC[C@H]2C[N@@H+](Cc3ccccc3)CCO2)cc1 ZINC000004334861 557543259 /nfs/dbraw/zinc/54/32/59/557543259.db2.gz OWIADZOKVAYOGG-GOSISDBHSA-N 0 2 404.488 2.311 50 0 HEAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)C3CCN(C(=O)C4CC4)CC3)cc2s1 ZINC000058106753 558899382 /nfs/dbraw/zinc/89/93/82/558899382.db2.gz KXQLSDAOHZFOMW-UHFFFAOYSA-N 0 2 422.532 2.255 50 0 HEAALN O=C(CCn1nnc2ccccc2c1=O)NCCc1ccc(Br)s1 ZINC000022994523 558970479 /nfs/dbraw/zinc/97/04/79/558970479.db2.gz PNYCUTLJQSFMNO-UHFFFAOYSA-N 0 2 407.293 2.365 50 0 HEAALN O=C(CCc1n[nH]c(=O)[nH]c1=O)N[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000334160495 558980035 /nfs/dbraw/zinc/98/00/35/558980035.db2.gz FYAIHNAYWAEEEU-QGZVFWFLSA-N 0 2 404.430 2.192 50 0 HEAALN O=C([O-])c1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100056445 559129291 /nfs/dbraw/zinc/12/92/91/559129291.db2.gz MRBYPBJHVJZLNN-GOSISDBHSA-N 0 2 413.861 2.492 50 0 HEAALN COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205946113 559177746 /nfs/dbraw/zinc/17/77/46/559177746.db2.gz HODLOQKHHTWZEU-LBPRGKRZSA-N 0 2 404.806 2.463 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1O ZINC000100792119 559267324 /nfs/dbraw/zinc/26/73/24/559267324.db2.gz NOCKKTWDROTOSL-CVEARBPZSA-N 0 2 410.382 2.123 50 0 biogenic HEAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(C)s3)C2)c1=O ZINC000101764929 560799569 /nfs/dbraw/zinc/79/95/69/560799569.db2.gz ZERGBUUGCGSYBO-CYBMUJFWSA-N 0 2 404.492 2.500 50 0 HEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@@H](c3ccc(C)s3)C2)c1O ZINC000101764929 560799571 /nfs/dbraw/zinc/79/95/71/560799571.db2.gz ZERGBUUGCGSYBO-CYBMUJFWSA-N 0 2 404.492 2.500 50 0 HEAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c(OC)c1 ZINC000101762105 560800504 /nfs/dbraw/zinc/80/05/04/560800504.db2.gz NRISOTPZGHWVLW-OAHLLOKOSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)c(OC)c1 ZINC000101762105 560800505 /nfs/dbraw/zinc/80/05/05/560800505.db2.gz NRISOTPZGHWVLW-OAHLLOKOSA-N 0 2 414.462 2.203 50 0 HEAALN CCc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)s1 ZINC000095977802 568673822 /nfs/dbraw/zinc/67/38/22/568673822.db2.gz IVHIZLVHVYRQON-UHFFFAOYSA-N 0 2 416.546 2.132 50 0 HEAALN Cc1cc(=O)n2nc(CN(c3ccc(F)cc3)S(=O)(=O)c3ccccc3)[nH]c2n1 ZINC000021796096 568753857 /nfs/dbraw/zinc/75/38/57/568753857.db2.gz DLUSQJULDZCVIH-UHFFFAOYSA-N 0 2 413.434 2.261 50 0 HEAALN Cc1c(C)[n+]([O-])c([C@H](c2c(O)n(C)c(=O)n(C)c2=O)C(C)C)n1Cc1ccccc1 ZINC000263588071 568883534 /nfs/dbraw/zinc/88/35/34/568883534.db2.gz OSWPFOZGAHFAMV-KRWDZBQOSA-N 0 2 412.490 2.193 50 0 HEAALN NC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)c3ccccc3)ccc21 ZINC000036357415 569148945 /nfs/dbraw/zinc/14/89/45/569148945.db2.gz XWSGGXFVUNAKCE-RBUKOAKNSA-N 0 2 406.442 2.496 50 0 HEAALN NC(=O)[C@@H]1CCC[N@H+]1[C@@H](C(=O)[O-])c1c[nH]c2cc(NC(=O)c3ccccc3)ccc21 ZINC000036357415 569148946 /nfs/dbraw/zinc/14/89/46/569148946.db2.gz XWSGGXFVUNAKCE-RBUKOAKNSA-N 0 2 406.442 2.496 50 0 HEAALN C[C@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000036576585 569201150 /nfs/dbraw/zinc/20/11/50/569201150.db2.gz KAMGZDZIJXIQIK-SNVBAGLBSA-N 0 2 409.464 2.347 50 0 HEAALN Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccccc1S(=O)(=O)N(C)C ZINC000170609146 569244869 /nfs/dbraw/zinc/24/48/69/569244869.db2.gz JYBIQWTWPAMAFN-UHFFFAOYSA-N 0 2 414.553 2.306 50 0 HEAALN COCCOc1ccc(S(=O)(=O)Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 ZINC000170609130 569244911 /nfs/dbraw/zinc/24/49/11/569244911.db2.gz MOVQOVYVIBBIPC-UHFFFAOYSA-N 0 2 419.415 2.291 50 0 HEAALN COc1ccc(CCNC(=O)CCNc2nc(Cl)nc3[nH]cnc32)cc1OC ZINC000009049032 571215849 /nfs/dbraw/zinc/21/58/49/571215849.db2.gz RTWQEGDDVODQKY-UHFFFAOYSA-N 0 2 404.858 2.184 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)[nH]c(=O)n([C@H](C)c2ccccc2)c1=O ZINC000009130098 571227518 /nfs/dbraw/zinc/22/75/18/571227518.db2.gz LGLPYAVKDHVDSW-DIFFPNOSSA-N 0 2 424.409 2.129 50 0 HEAALN COC(=O)c1ccc(NC(=O)CSC2=Nc3ccc(F)cc3S(=O)(=O)N2)cc1 ZINC000009762011 571284635 /nfs/dbraw/zinc/28/46/35/571284635.db2.gz JMLBSBDOXCQPOL-UHFFFAOYSA-N 0 2 423.447 2.454 50 0 HEAALN CCOC(=O)N1CCN(C(=O)c2c[nH]c3ccc(OC(F)(F)F)cc3c2=O)CC1 ZINC000044922219 520949015 /nfs/dbraw/zinc/94/90/15/520949015.db2.gz KFMGEYDNCXZKDW-UHFFFAOYSA-N 0 2 413.352 2.341 50 0 HEAALN COc1cccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]2)c1 ZINC000034764604 557461644 /nfs/dbraw/zinc/46/16/44/557461644.db2.gz FFQJVASWGCZYNO-UHFFFAOYSA-N 0 2 408.414 2.231 50 0 HEAALN CC(C)[C@H](CO)NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000013723172 558583119 /nfs/dbraw/zinc/58/31/19/558583119.db2.gz BLOHUQJZLKROLA-AWEZNQCLSA-N 0 2 417.940 2.273 50 0 HEAALN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OC(=O)c1ccc2c(c1)OCO2 ZINC000004554642 558722676 /nfs/dbraw/zinc/72/26/76/558722676.db2.gz GMVHVIPCXLCLQP-PXAZEXFGSA-N 0 2 403.412 2.431 50 0 HEAALN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)[C@H]1CC(=O)N(c2ccc3c(c2)OCCO3)C1 ZINC000058174231 558909012 /nfs/dbraw/zinc/90/90/12/558909012.db2.gz IZGBBYKTQSHYDG-ZDUSSCGKSA-N 0 2 422.397 2.205 50 0 HEAALN COC(=O)c1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H]1C[C@@H]2NC(=O)c1ccccc1 ZINC000097125491 558996001 /nfs/dbraw/zinc/99/60/01/558996001.db2.gz YJZGPNPIFMOKBI-BQFCYCMXSA-N 0 2 414.483 2.055 50 0 HEAALN COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205951046 559186818 /nfs/dbraw/zinc/18/68/18/559186818.db2.gz XECNHGKDQPBRNJ-LBPRGKRZSA-N 0 2 404.806 2.463 50 0 HEAALN O=C([O-])c1[nH]c2ccccc2c1CC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000004876263 559195339 /nfs/dbraw/zinc/19/53/39/559195339.db2.gz XXXQTHHOOXKTGE-UHFFFAOYSA-N 0 2 421.453 2.482 50 0 HEAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000100751014 559262837 /nfs/dbraw/zinc/26/28/37/559262837.db2.gz PWGHRTPTKRAICO-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C4CC4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000100751014 559262839 /nfs/dbraw/zinc/26/28/39/559262839.db2.gz PWGHRTPTKRAICO-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@H+](C)CC3)OCO2 ZINC000100751014 559262840 /nfs/dbraw/zinc/26/28/40/559262840.db2.gz PWGHRTPTKRAICO-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C4CC4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000100751014 559262841 /nfs/dbraw/zinc/26/28/41/559262841.db2.gz PWGHRTPTKRAICO-AWEZNQCLSA-N 0 2 403.460 2.261 50 0 biogenic HEAALN CCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(C)=O ZINC000101456843 560795656 /nfs/dbraw/zinc/79/56/56/560795656.db2.gz HJIIHGUSFIRECY-AWEZNQCLSA-N 0 2 402.476 2.255 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765763 560799599 /nfs/dbraw/zinc/79/95/99/560799599.db2.gz YUIUGEKRKCXISY-ZDUSSCGKSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765763 560799600 /nfs/dbraw/zinc/79/96/00/560799600.db2.gz YUIUGEKRKCXISY-ZDUSSCGKSA-N 0 2 418.475 2.253 50 0 HEAALN COc1ccccc1-c1n[nH]c(NC(=O)c2nc(N3CCOCC3)ncc2Cl)n1 ZINC000048279585 568435854 /nfs/dbraw/zinc/43/58/54/568435854.db2.gz SACAFUHKNYMYDS-UHFFFAOYSA-N 0 2 415.841 2.013 50 0 HEAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1cc2c([nH]c1=O)CC(C)(C)CC2=O ZINC000095951130 568667403 /nfs/dbraw/zinc/66/74/03/568667403.db2.gz HIIFVUBLIVYCMP-UHFFFAOYSA-N 0 2 412.471 2.100 50 0 HEAALN O=S(=O)(Nc1ccc(Br)cc1)c1ccc2c(c1)S(=O)(=O)NC=N2 ZINC000015682366 568968641 /nfs/dbraw/zinc/96/86/41/568968641.db2.gz UNCQPAVNTWRAQI-UHFFFAOYSA-N 0 2 416.278 2.202 50 0 HEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)CCC)c(C(=O)[O-])c2)CC1 ZINC000064589365 569068994 /nfs/dbraw/zinc/06/89/94/569068994.db2.gz UGQDSRUXVDTUTJ-UHFFFAOYSA-N 0 2 404.511 2.162 50 0 HEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590073 569069093 /nfs/dbraw/zinc/06/90/93/569069093.db2.gz ORCXUGKOCFAELK-UHFFFAOYSA-N 0 2 424.501 2.284 50 0 HEAALN CN1CCCc2ccc(S(=O)(=O)Nc3cc(Cl)ccc3S(N)(=O)=O)cc21 ZINC000170609195 569244928 /nfs/dbraw/zinc/24/49/28/569244928.db2.gz IQYZOVRMAXLCCH-UHFFFAOYSA-N 0 2 415.924 2.171 50 0 HEAALN CC[C@@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)OC ZINC000009187818 571235457 /nfs/dbraw/zinc/23/54/57/571235457.db2.gz FDOXCNUMFNGWLF-BZNIZROVSA-N 0 2 424.479 2.493 50 0 HEAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)Nc1ccc2c(c1)OCCO2 ZINC000009761993 571284657 /nfs/dbraw/zinc/28/46/57/571284657.db2.gz WVLKACSTWLBCKC-UHFFFAOYSA-N 0 2 423.447 2.439 50 0 HEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccccn4)CC3)cc21 ZINC000000794061 132232607 /nfs/dbraw/zinc/23/26/07/132232607.db2.gz YNIVKDGQDPNOFR-UHFFFAOYSA-N 0 2 424.432 2.216 50 0 HEAALN COc1cc([C@H]2CC(=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)NN2)ccc1O ZINC000008970800 132334347 /nfs/dbraw/zinc/33/43/47/132334347.db2.gz KXFKIJSIRUXZQU-CLBVAXQTSA-N 0 2 412.377 2.456 50 0 HEAALN C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(F)ccc2F)CC1 ZINC000032961737 523923561 /nfs/dbraw/zinc/92/35/61/523923561.db2.gz NFHCSLCCOIKUTI-UHFFFAOYSA-N 0 2 411.430 2.216 50 0 HEAALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000000917273 557117964 /nfs/dbraw/zinc/11/79/64/557117964.db2.gz TYHXOVYFQAXETR-UHFFFAOYSA-N 0 2 404.473 2.387 50 0 HEAALN CCOCCOc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)c1 ZINC000034764911 557461738 /nfs/dbraw/zinc/46/17/38/557461738.db2.gz NQGIEOHNNSFQRG-UHFFFAOYSA-N 0 2 418.519 2.168 50 0 HEAALN Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)s1 ZINC000024975132 558623638 /nfs/dbraw/zinc/62/36/38/558623638.db2.gz SCKGSMQUGVMHRU-UHFFFAOYSA-N 0 2 403.551 2.174 50 0 HEAALN CN(C)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1 ZINC000028757158 558704302 /nfs/dbraw/zinc/70/43/02/558704302.db2.gz WVPZUVQSFQBOHG-SNVBAGLBSA-N 0 2 403.245 2.179 50 0 HEAALN CN(C)C1=NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1 ZINC000028757158 558704303 /nfs/dbraw/zinc/70/43/03/558704303.db2.gz WVPZUVQSFQBOHG-SNVBAGLBSA-N 0 2 403.245 2.179 50 0 HEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccccc2C)c1O ZINC000100792124 559267273 /nfs/dbraw/zinc/26/72/73/559267273.db2.gz NOCKKTWDROTOSL-JKSUJKDBSA-N 0 2 410.382 2.123 50 0 biogenic HEAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c1 ZINC000101762083 560800390 /nfs/dbraw/zinc/80/03/90/560800390.db2.gz OGJIHIPHVIHYEA-HNNXBMFYSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)c1 ZINC000101762083 560800392 /nfs/dbraw/zinc/80/03/92/560800392.db2.gz OGJIHIPHVIHYEA-HNNXBMFYSA-N 0 2 414.462 2.203 50 0 HEAALN CCOc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)=NN1 ZINC000101762564 560800615 /nfs/dbraw/zinc/80/06/15/560800615.db2.gz KMPKXCMUEPSWAX-KRWDZBQOSA-N 0 2 420.469 2.322 50 0 HEAALN CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2O)=NN1 ZINC000101762564 560800617 /nfs/dbraw/zinc/80/06/17/560800617.db2.gz KMPKXCMUEPSWAX-KRWDZBQOSA-N 0 2 420.469 2.322 50 0 HEAALN CCCN(Cc1nc(=O)c2sccc2[nH]1)C(=O)Cn1nc(C)c2ccccc2c1=O ZINC000013010067 569049949 /nfs/dbraw/zinc/04/99/49/569049949.db2.gz NVSXUJRBCNTLFT-UHFFFAOYSA-N 0 2 423.498 2.442 50 0 HEAALN CC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3cccc(C)c3)CC2)cc1C(=O)[O-] ZINC000064590024 569069153 /nfs/dbraw/zinc/06/91/53/569069153.db2.gz RMTGKBAEJBTLFN-UHFFFAOYSA-N 0 2 410.474 2.412 50 0 HEAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2OC)c1 ZINC000064837090 569105049 /nfs/dbraw/zinc/10/50/49/569105049.db2.gz KASJDXDPUFNQEX-UHFFFAOYSA-N 0 2 417.443 2.264 50 0 HEAALN COc1cc(NS(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)cc(OC)c1OC ZINC000020574726 522753003 /nfs/dbraw/zinc/75/30/03/522753003.db2.gz GLPPLPQGZDABGC-UHFFFAOYSA-N 0 2 423.472 2.325 50 0 HEAALN CC(=O)N1CCN([C@H](c2ccc(F)c(F)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022627498 557113544 /nfs/dbraw/zinc/11/35/44/557113544.db2.gz HWEJDWFUSUXSCC-OAHLLOKOSA-N 0 2 407.446 2.337 50 0 HEAALN O=c1[nH]c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc(O)c1Cc1ccccc1 ZINC000020517756 558383104 /nfs/dbraw/zinc/38/31/04/558383104.db2.gz BGEOATHRNMAKGU-UHFFFAOYSA-N 0 2 420.469 2.117 50 0 HEAALN O=C(CCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCCC1 ZINC000024069078 558587613 /nfs/dbraw/zinc/58/76/13/558587613.db2.gz IUHDAYQFBKIOIW-UHFFFAOYSA-N 0 2 407.517 2.291 50 0 HEAALN NS(=O)(=O)c1ccc(CCNC(=O)c2c[nH]nc2-c2cccc(Cl)c2)cc1 ZINC000072328874 558864106 /nfs/dbraw/zinc/86/41/06/558864106.db2.gz IDSJJUDSFZJHLK-UHFFFAOYSA-N 0 2 404.879 2.350 50 0 HEAALN Cc1cc2[nH+]cn(-c3cc(C(=O)[O-])cc(S(=O)(=O)N4CCOCC4)c3)c2cc1C ZINC000072174473 558930549 /nfs/dbraw/zinc/93/05/49/558930549.db2.gz QMHKZVFYLWCKRD-UHFFFAOYSA-N 0 2 415.471 2.361 50 0 HEAALN COc1ccc(C2(CNC(=O)c3ccc(C)c(-n4cnnn4)c3)CCOCC2)cc1 ZINC000072404215 558970450 /nfs/dbraw/zinc/97/04/50/558970450.db2.gz TYCQYVCZEOSBCY-UHFFFAOYSA-N 0 2 407.474 2.458 50 0 HEAALN COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(O)nc2ccc(Cl)cn2c1=O ZINC000205951024 559186974 /nfs/dbraw/zinc/18/69/74/559186974.db2.gz XECNHGKDQPBRNJ-GFCCVEGCSA-N 0 2 404.806 2.463 50 0 HEAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c(OC)c1 ZINC000101762101 560800456 /nfs/dbraw/zinc/80/04/56/560800456.db2.gz NRISOTPZGHWVLW-HNNXBMFYSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)c(OC)c1 ZINC000101762101 560800457 /nfs/dbraw/zinc/80/04/57/560800457.db2.gz NRISOTPZGHWVLW-HNNXBMFYSA-N 0 2 414.462 2.203 50 0 HEAALN O=C(Nc1nnc(SCc2cc(=O)n3nc[nH]c3n2)s1)c1ccccc1Cl ZINC000102621494 560818311 /nfs/dbraw/zinc/81/83/11/560818311.db2.gz XWKMDMQPKINARZ-UHFFFAOYSA-N 0 2 419.879 2.467 50 0 HEAALN COC(=O)c1ccc(COc2c(OC)cc([C@@H]3[NH2+][C@@H](C(=O)[O-])CS3)cc2OC)o1 ZINC000020606357 560885831 /nfs/dbraw/zinc/88/58/31/560885831.db2.gz HOSCMJLFLVHKFN-SJKOYZFVSA-N 0 2 423.443 2.451 50 0 HEAALN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000012235988 568455134 /nfs/dbraw/zinc/45/51/34/568455134.db2.gz UZAQDCANXYVYAH-GFCCVEGCSA-N 0 2 421.903 2.453 50 0 HEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)c4cccnc4)CC3)cc21 ZINC000000794062 568480533 /nfs/dbraw/zinc/48/05/33/568480533.db2.gz WLLUVPMXHQMBFK-UHFFFAOYSA-N 0 2 424.432 2.216 50 0 HEAALN O=C1NCCCc2nc(NS(=O)(=O)c3ccc(Br)cc3)sc21 ZINC000096124417 568700853 /nfs/dbraw/zinc/70/08/53/568700853.db2.gz XJWRBFAQZNOFHZ-UHFFFAOYSA-N 0 2 402.295 2.382 50 0 HEAALN CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(NC(=O)C3CC3)c2)c1 ZINC000052797743 568877226 /nfs/dbraw/zinc/87/72/26/568877226.db2.gz VKFIROYITPLTGK-UHFFFAOYSA-N 0 2 412.464 2.379 50 0 HEAALN Cc1c(C)[n+]([O-])c([C@@H](c2c(O)n(C)c(=O)n(C)c2=O)C(C)C)n1Cc1ccccc1 ZINC000263588072 568883436 /nfs/dbraw/zinc/88/34/36/568883436.db2.gz OSWPFOZGAHFAMV-QGZVFWFLSA-N 0 2 412.490 2.193 50 0 HEAALN COC(=O)c1ccc(Cl)cc1NS(=O)(=O)CCN1C(=O)c2ccccc2C1=O ZINC000036392217 569167463 /nfs/dbraw/zinc/16/74/63/569167463.db2.gz BLKIXCGSKMSCJN-UHFFFAOYSA-N 0 2 422.846 2.165 50 0 HEAALN CC1CCN(S(=O)(=O)c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1 ZINC000170598640 569242602 /nfs/dbraw/zinc/24/26/02/569242602.db2.gz DUKGDTDYWLHUGD-UHFFFAOYSA-N 0 2 401.535 2.365 50 0 HEAALN CCCCCCn1c(=O)[nH]c(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c1=O ZINC000017112434 569274843 /nfs/dbraw/zinc/27/48/43/569274843.db2.gz PKCLLYZKWMXFRS-LSDHHAIUSA-N 0 2 404.419 2.395 50 0 biogenic HEAALN CCc1c(O)nc(SCC(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2C)[nH]c1=O ZINC000012662264 569402740 /nfs/dbraw/zinc/40/27/40/569402740.db2.gz WQLAGMMDTNEVTH-NSHDSACASA-N 0 2 419.503 2.293 50 0 biogenic HEAALN O=C(CSC1=Nc2ccc(F)cc2S(=O)(=O)N1)NCc1ccc2c(c1)OCO2 ZINC000009762021 571284672 /nfs/dbraw/zinc/28/46/72/571284672.db2.gz IESHHZHQTZHWGD-UHFFFAOYSA-N 0 2 423.447 2.074 50 0 HEAALN Cn1ncnc1COc1ccc(S(=O)(=O)Nc2nccc3sccc32)cc1 ZINC000096013514 571304926 /nfs/dbraw/zinc/30/49/26/571304926.db2.gz PIDGGPDWDVPWQU-UHFFFAOYSA-N 0 2 401.473 2.805 50 0 HEAALN O[C@H](c1n[nH]c(=S)n1-c1ccccc1)[C@@H](O)c1n[nH]c(=S)n1-c1ccccc1 ZINC000012377100 558392252 /nfs/dbraw/zinc/39/22/52/558392252.db2.gz OATVNTYLJYTGAZ-OKILXGFUSA-N 0 2 412.500 2.192 50 0 HEAALN O=C1O[C@@H](c2c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c2O)c2ccccc21 ZINC000101338379 559146518 /nfs/dbraw/zinc/14/65/18/559146518.db2.gz WJAXDILYRNTBLC-CQSZACIVSA-N 0 2 415.199 2.254 50 0 HEAALN O=C1[C@H]2ON=C(c3ccc(Br)cc3)C2=C(O)N1c1ccc2c(c1)OCO2 ZINC000100890415 560762098 /nfs/dbraw/zinc/76/20/98/560762098.db2.gz HIHMZIVFUFNVPW-ZBFHGGJFSA-N 0 2 415.199 2.470 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccccc1 ZINC000101765084 560799593 /nfs/dbraw/zinc/79/95/93/560799593.db2.gz VWAONCYTGBOEBL-GOSISDBHSA-N 0 2 418.453 2.378 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccccc1 ZINC000101765084 560799595 /nfs/dbraw/zinc/79/95/95/560799595.db2.gz VWAONCYTGBOEBL-GOSISDBHSA-N 0 2 418.453 2.378 50 0 HEAALN COc1cc(NC(=O)C2CC2)ccc1S(=O)(=O)Nc1ccccc1S(C)(=O)=O ZINC000095447983 568612450 /nfs/dbraw/zinc/61/24/50/568612450.db2.gz NXRCSYSSXFZLEV-UHFFFAOYSA-N 0 2 424.500 2.248 50 0 HEAALN CCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccn4)CC3)cc2[nH]c1=S ZINC000020645325 568638910 /nfs/dbraw/zinc/63/89/10/568638910.db2.gz XAEPRWWRWQOQDQ-UHFFFAOYSA-N 0 2 409.515 2.453 50 0 HEAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1OC)n(C)c(=O)n2C ZINC000020853954 568645250 /nfs/dbraw/zinc/64/52/50/568645250.db2.gz LYKWDKLPRVHTLP-UHFFFAOYSA-N 0 2 411.867 2.348 50 0 HEAALN Cn1cc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cn1 ZINC000096103626 568691884 /nfs/dbraw/zinc/69/18/84/568691884.db2.gz PQLAIECICZMAPC-UHFFFAOYSA-N 0 2 402.501 2.481 50 0 HEAALN CCCCn1c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c([O-])[nH]c1=S ZINC000009301992 569032887 /nfs/dbraw/zinc/03/28/87/569032887.db2.gz QBOMMHAXNJNCBX-HNNXBMFYSA-N 0 2 419.503 2.352 50 0 biogenic HEAALN CCCCn1c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c([O-])[nH]c1=S ZINC000009301992 569032888 /nfs/dbraw/zinc/03/28/88/569032888.db2.gz QBOMMHAXNJNCBX-HNNXBMFYSA-N 0 2 419.503 2.352 50 0 biogenic HEAALN Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000035483862 569039681 /nfs/dbraw/zinc/03/96/81/569039681.db2.gz RLWYAVLAKYIYEA-UHFFFAOYSA-N 0 2 424.479 2.076 50 0 HEAALN CCOC(=O)c1cnn(C)c1NS(=O)(=O)c1cccc(C)c1Br ZINC000170609205 569244950 /nfs/dbraw/zinc/24/49/50/569244950.db2.gz DQGAEUVJVYOIGC-UHFFFAOYSA-N 0 2 402.270 2.469 50 0 HEAALN O=C(C[C@H]1SC(=O)NC1=O)Nc1nnc(SCC(=O)c2ccccc2)s1 ZINC000002366639 569388199 /nfs/dbraw/zinc/38/81/99/569388199.db2.gz RFMLWZZKVCEADG-SNVBAGLBSA-N 0 2 408.486 2.193 50 0 HEAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N1CCN(C=O)CC1 ZINC000006588740 132311890 /nfs/dbraw/zinc/31/18/90/132311890.db2.gz DTEYJCFNAJZBCS-UHFFFAOYSA-N 0 2 411.487 2.017 50 0 HEAALN CCCOc1ccc(-c2nnc(CCC(=O)NC[C@@H]3CCCO3)c(=O)[nH]2)cc1OC ZINC000034767179 557462388 /nfs/dbraw/zinc/46/23/88/557462388.db2.gz JSXKGASJQUQFLL-HNNXBMFYSA-N 0 2 416.478 2.269 50 0 HEAALN COc1cc(-c2nnc(CCC(=O)NC3CCCC3)c(=O)[nH]2)cc(OC)c1OC ZINC000034767998 557462661 /nfs/dbraw/zinc/46/26/61/557462661.db2.gz UXRQBPPXACFZSD-UHFFFAOYSA-N 0 2 402.451 2.261 50 0 HEAALN COC(=O)c1sccc1S(=O)(=O)Nc1cc(OC)c(OC)cc1C(=O)OC ZINC000008626499 557797389 /nfs/dbraw/zinc/79/73/89/557797389.db2.gz PFLRQPAFNYALBQ-UHFFFAOYSA-N 0 2 415.445 2.139 50 0 HEAALN CC[C@H](C)[C@H](NC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1)C(=O)OC ZINC000013574683 558543233 /nfs/dbraw/zinc/54/32/33/558543233.db2.gz FDOXCNUMFNGWLF-ZBEGNZNMSA-N 0 2 424.479 2.493 50 0 HEAALN COCCn1ccc2cc(NS(=O)(=O)c3ccccc3S(C)(=O)=O)ccc21 ZINC000058440703 558927643 /nfs/dbraw/zinc/92/76/43/558927643.db2.gz POMXGMDUOBOARS-UHFFFAOYSA-N 0 2 408.501 2.492 50 0 HEAALN Cc1nc(C)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)s1 ZINC000067631207 558990663 /nfs/dbraw/zinc/99/06/63/558990663.db2.gz VTYULXLHUKLWCD-UHFFFAOYSA-N 0 2 401.535 2.345 50 0 HEAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ccc[nH]2)CC3)s1 ZINC000077425223 559004746 /nfs/dbraw/zinc/00/47/46/559004746.db2.gz MFXBORNHDIMMLR-UHFFFAOYSA-N 0 2 403.489 2.174 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H](C)n2cccn2)CC3)no1 ZINC000077458173 559005889 /nfs/dbraw/zinc/00/58/89/559005889.db2.gz OCLWOUXWZFYRCS-CQSZACIVSA-N 0 2 415.475 2.126 50 0 HEAALN CCCCS(=O)(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2C1 ZINC000077471784 559006726 /nfs/dbraw/zinc/00/67/26/559006726.db2.gz ZDYFIWHIHDTLNP-UHFFFAOYSA-N 0 2 413.521 2.272 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cnc(C)nc2)CC3)no1 ZINC000077519516 559008264 /nfs/dbraw/zinc/00/82/64/559008264.db2.gz ICMSIBLCGALPCA-UHFFFAOYSA-N 0 2 413.459 2.081 50 0 HEAALN O=C([O-])c1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2=O)cc1 ZINC000100355453 559196318 /nfs/dbraw/zinc/19/63/18/559196318.db2.gz FUYYDZCSDYUXEJ-SFHVURJKSA-N 0 2 413.861 2.492 50 0 HEAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1O ZINC000005119751 559247556 /nfs/dbraw/zinc/24/75/56/559247556.db2.gz TUUCLBVYNIBPJK-GOSISDBHSA-N 0 2 411.845 2.379 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101495154 560796387 /nfs/dbraw/zinc/79/63/87/560796387.db2.gz CEQVXSMBBMXUEN-ZDUSSCGKSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1ccc(OC)cc1OC ZINC000101495154 560796388 /nfs/dbraw/zinc/79/63/88/560796388.db2.gz CEQVXSMBBMXUEN-ZDUSSCGKSA-N 0 2 418.475 2.253 50 0 HEAALN COc1ccc(OC)c([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)c1 ZINC000101762087 560800484 /nfs/dbraw/zinc/80/04/84/560800484.db2.gz OGJIHIPHVIHYEA-OAHLLOKOSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)c1 ZINC000101762087 560800485 /nfs/dbraw/zinc/80/04/85/560800485.db2.gz OGJIHIPHVIHYEA-OAHLLOKOSA-N 0 2 414.462 2.203 50 0 HEAALN CCc1nn2c(nc(CSc3nnc(NC(=O)c4cccs4)s3)cc2=O)[nH]1 ZINC000102621410 560818272 /nfs/dbraw/zinc/81/82/72/560818272.db2.gz XCTZWUGCPMGQOD-UHFFFAOYSA-N 0 2 419.517 2.438 50 0 HEAALN COCCN1CCn2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)cc2C1=O ZINC000096102063 568691156 /nfs/dbraw/zinc/69/11/56/568691156.db2.gz SICQLTRNZLXMIF-UHFFFAOYSA-N 0 2 413.883 2.053 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CCc3ccccc3C1)c2=O ZINC000012415779 568718032 /nfs/dbraw/zinc/71/80/32/568718032.db2.gz OJGXRLGRHOOAKN-UHFFFAOYSA-N 0 2 409.467 2.431 50 0 HEAALN COc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1S(N)(=O)=O ZINC000005884810 568828252 /nfs/dbraw/zinc/82/82/52/568828252.db2.gz HERZYZQQKITRKU-UHFFFAOYSA-N 0 2 411.288 2.450 50 0 HEAALN COc1ccccc1[C@@H](NS(=O)(=O)c1ccc(C(=O)[O-])cc1)c1[nH+]ccn1C ZINC000012507785 568839931 /nfs/dbraw/zinc/83/99/31/568839931.db2.gz LPFXDDLTPKZVPA-QGZVFWFLSA-N 0 2 401.444 2.195 50 0 HEAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394864 568999128 /nfs/dbraw/zinc/99/91/28/568999128.db2.gz NHTMRDCRTGVDPG-MRXNPFEDSA-N 0 2 400.504 2.391 50 0 HEAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)NC2CC2)c1 ZINC000008394864 568999132 /nfs/dbraw/zinc/99/91/32/568999132.db2.gz NHTMRDCRTGVDPG-MRXNPFEDSA-N 0 2 400.504 2.391 50 0 HEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)C(C)C)c(C(=O)[O-])c2)CC1 ZINC000064589711 569069052 /nfs/dbraw/zinc/06/90/52/569069052.db2.gz LVTMKCVKBVUPJO-UHFFFAOYSA-N 0 2 404.511 2.018 50 0 HEAALN O=C(NCc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1 ZINC000169792489 569178142 /nfs/dbraw/zinc/17/81/42/569178142.db2.gz MFYJLSURFGAJJC-UHFFFAOYSA-N 0 2 407.352 2.189 50 0 HEAALN O=C(CCc1n[nH]c(=O)[nH]c1=O)N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000253623676 569389219 /nfs/dbraw/zinc/38/92/19/569389219.db2.gz FYAIHNAYWAEEEU-KRWDZBQOSA-N 0 2 404.430 2.192 50 0 HEAALN Cc1nn(C)cc1S(=O)(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1 ZINC000002804515 557763611 /nfs/dbraw/zinc/76/36/11/557763611.db2.gz HDAQEKWRDGHHPD-UHFFFAOYSA-N 0 2 401.279 2.476 50 0 HEAALN CCOC(=O)N1CCN(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)CC1 ZINC000010054982 557854562 /nfs/dbraw/zinc/85/45/62/557854562.db2.gz KCKSHIQWKQRDLJ-UHFFFAOYSA-N 0 2 423.516 2.463 50 0 HEAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000012631340 558441846 /nfs/dbraw/zinc/44/18/46/558441846.db2.gz LRSZUGJOJJMMNE-UHFFFAOYSA-N 0 2 412.537 2.310 50 0 HEAALN Cn1cc(S(=O)(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)cc1C(N)=O ZINC000058377945 558922764 /nfs/dbraw/zinc/92/27/64/558922764.db2.gz WOVXGXPVRQIHMX-UHFFFAOYSA-N 0 2 401.492 2.408 50 0 HEAALN Cc1ccc(S(=O)(=O)N[C@@H](C(=O)O[C@H](C)C(=O)N2CCCCC2)C(C)C)cc1 ZINC000014235404 559161278 /nfs/dbraw/zinc/16/12/78/559161278.db2.gz KLLMWOQDLJMKOT-SJLPKXTDSA-N 0 2 410.536 2.242 50 0 HEAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2)cc1OC ZINC000101762074 560800424 /nfs/dbraw/zinc/80/04/24/560800424.db2.gz CLFPNYJIUJNTJW-AWEZNQCLSA-N 0 2 414.462 2.203 50 0 HEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2)cc1OC ZINC000101762074 560800425 /nfs/dbraw/zinc/80/04/25/560800425.db2.gz CLFPNYJIUJNTJW-AWEZNQCLSA-N 0 2 414.462 2.203 50 0 HEAALN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1S(=O)(=O)Nc1ccc(F)c(Cl)c1 ZINC000012235993 568455143 /nfs/dbraw/zinc/45/51/43/568455143.db2.gz UZAQDCANXYVYAH-LBPRGKRZSA-N 0 2 421.903 2.453 50 0 HEAALN Cc1ccc(C(=O)NCCNC(=O)C2=NN(c3ccc(F)cc3)CC2=O)cc1F ZINC000095406701 568606329 /nfs/dbraw/zinc/60/63/29/568606329.db2.gz YZJJMZMXLDEVBJ-UHFFFAOYSA-N 0 2 400.385 2.324 50 0 HEAALN COC(=O)C[C@H](c1cccnc1)c1c(O)nc2ccc(Br)cn2c1=O ZINC000096231979 568707767 /nfs/dbraw/zinc/70/77/67/568707767.db2.gz LXEMVKOKEZCFDT-GFCCVEGCSA-N 0 2 404.220 2.253 50 0 HEAALN CCc1nc2sc([C@H](c3cccc(C)c3)N3CC[NH+](CCO)CC3)c([O-])n2n1 ZINC000022578263 568770505 /nfs/dbraw/zinc/77/05/05/568770505.db2.gz FSOLIEYLQCQZTP-KRWDZBQOSA-N 0 2 401.536 2.067 50 0 HEAALN NC(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000003334689 568882559 /nfs/dbraw/zinc/88/25/59/568882559.db2.gz QMXDVRPVBLHDQX-UHFFFAOYSA-N 0 2 403.243 2.436 50 0 HEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccccc1OC)c2=O ZINC000016842114 569264636 /nfs/dbraw/zinc/26/46/36/569264636.db2.gz KDWKDRRGFAFBGJ-UHFFFAOYSA-N 0 2 413.455 2.171 50 0 HEAALN O=C(C[C@@H]1SC(=O)NC1=O)Nc1nnc(SCC(=O)c2ccccc2)s1 ZINC000002366638 569388212 /nfs/dbraw/zinc/38/82/12/569388212.db2.gz RFMLWZZKVCEADG-JTQLQIEISA-N 0 2 408.486 2.193 50 0 HEAALN Cc1cc(=O)n2nc(CC(=O)N3CCC(c4nc5ccccc5s4)CC3)[nH]c2n1 ZINC000009306256 571246749 /nfs/dbraw/zinc/24/67/49/571246749.db2.gz ALFRQAZGDWTQQC-UHFFFAOYSA-N 0 2 408.487 2.284 50 0 HEAALN COC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc1 ZINC000009684314 571279320 /nfs/dbraw/zinc/27/93/20/571279320.db2.gz HGDJERBXAWLNCG-UHFFFAOYSA-N 0 2 405.476 2.455 50 0 HEAALN O=C(CCc1nnc(-c2ccc3c(c2)OCO3)[nH]c1=O)N1CCc2ccccc2C1 ZINC000034768039 557463043 /nfs/dbraw/zinc/46/30/43/557463043.db2.gz UHQGIMCZFVKWNN-UHFFFAOYSA-N 0 2 404.426 2.490 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000004134917 557518579 /nfs/dbraw/zinc/51/85/79/557518579.db2.gz UCTABLVRAKRRDT-BEQLGVGBSA-N 0 2 413.433 2.298 50 0 HEAALN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2c2ccccc21 ZINC000004134917 557518580 /nfs/dbraw/zinc/51/85/80/557518580.db2.gz UCTABLVRAKRRDT-BEQLGVGBSA-N 0 2 413.433 2.298 50 0 HEAALN NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)C1 ZINC000021363974 558437386 /nfs/dbraw/zinc/43/73/86/558437386.db2.gz KYUHLPYYTDKWBI-AWEZNQCLSA-N 0 2 411.487 2.132 50 0 HEAALN CCNC(=O)CN(CC)C(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000030606157 558733936 /nfs/dbraw/zinc/73/39/36/558733936.db2.gz RGPKCUFDBKSNHK-UHFFFAOYSA-N 0 2 409.533 2.076 50 0 HEAALN O=C1NC(=O)c2cc(-c3ccc(/C=C4\C(=O)NN(c5ccc(F)cc5)C4=O)o3)ccc21 ZINC000001187270 558836578 /nfs/dbraw/zinc/83/65/78/558836578.db2.gz SLMLGEVIYAMSCR-LICLKQGHSA-N 0 2 417.352 2.431 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@@H](C)OC(C)C)CC3)no1 ZINC000077428034 559004924 /nfs/dbraw/zinc/00/49/24/559004924.db2.gz PPHRTWVPCXFEAF-CQSZACIVSA-N 0 2 407.492 2.482 50 0 HEAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)[C@H](C)OC(C)C)CC3)no1 ZINC000077428039 559005029 /nfs/dbraw/zinc/00/50/29/559005029.db2.gz PPHRTWVPCXFEAF-AWEZNQCLSA-N 0 2 407.492 2.482 50 0 HEAALN CCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc1 ZINC000101456318 560795411 /nfs/dbraw/zinc/79/54/11/560795411.db2.gz JTMHSCPUTCKPRL-HNNXBMFYSA-N 0 2 402.476 2.255 50 0 HEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101495157 560796236 /nfs/dbraw/zinc/79/62/36/560796236.db2.gz CEQVXSMBBMXUEN-CYBMUJFWSA-N 0 2 418.475 2.253 50 0 HEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101495157 560796238 /nfs/dbraw/zinc/79/62/38/560796238.db2.gz CEQVXSMBBMXUEN-CYBMUJFWSA-N 0 2 418.475 2.253 50 0 HEAALN O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c(O)c1C1=NN[C@H](c2ccc(F)cc2)C1 ZINC000101763242 560801066 /nfs/dbraw/zinc/80/10/66/560801066.db2.gz VBBDGSWCLOFTNP-AWEZNQCLSA-N 0 2 400.797 2.463 50 0 HEAALN O=C(C[C@H]1SC(N2CCOCC2)=NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000008295079 568988032 /nfs/dbraw/zinc/98/80/32/568988032.db2.gz QYBCCVGGTHNJEF-GFCCVEGCSA-N 0 2 403.382 2.244 50 0 HEAALN CCc1ccc(-n2c(=O)[nH]c(=O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c2O)cc1 ZINC000002144762 569289580 /nfs/dbraw/zinc/28/95/80/569289580.db2.gz WKDIUKSBTUUMNA-KRWDZBQOSA-N 0 2 424.409 2.071 50 0 biogenic HEAALN