smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(C)nc(Nc2nc(C)c3ccccc3n2)nc1C ZINC000020634088 202051534 /nfs/dbraw/zinc/05/15/34/202051534.db2.gz BGBDMZKAOPYJNX-UHFFFAOYSA-N 0 2 337.383 3.265 40 0 EGABLN CC(C)=C[C@H]1[C@@H](C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1(C)C ZINC000025471376 202131811 /nfs/dbraw/zinc/13/18/11/202131811.db2.gz XTSTVDQMEPSUSJ-FZMZJTMJSA-N 0 2 345.468 3.181 40 0 EGABLN CCOC(=O)c1oc2cc(O)cc(C)c2c(=O)c1-c1csc(C)n1 ZINC000005905676 205785428 /nfs/dbraw/zinc/78/54/28/205785428.db2.gz AQMSHZKHASSMST-UHFFFAOYSA-N 0 2 345.376 3.416 40 0 biogenic EGABLN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1 ZINC000009390301 453253804 /nfs/dbraw/zinc/25/38/04/453253804.db2.gz BNBJJQNQLNBSPF-GFCCVEGCSA-N 0 2 339.848 3.008 40 0 EGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1 ZINC000009390301 453253808 /nfs/dbraw/zinc/25/38/08/453253808.db2.gz BNBJJQNQLNBSPF-GFCCVEGCSA-N 0 2 339.848 3.008 40 0 EGABLN CCOc1ccc(NS(=O)(=O)c2cccnc2)c(C(F)(F)F)c1 ZINC000096466816 454360527 /nfs/dbraw/zinc/36/05/27/454360527.db2.gz NMEUEBUWUURCHS-UHFFFAOYSA-N 0 2 346.330 3.300 40 0 EGABLN Cc1ccccc1CS(=O)(=O)Nc1nnc(SC(C)C)s1 ZINC000224948180 456070972 /nfs/dbraw/zinc/07/09/72/456070972.db2.gz MNQJYFQSOQTTBF-UHFFFAOYSA-N 0 2 343.499 3.289 40 0 EGABLN O=C(NC[C@H]1CCOc2ccccc21)c1cc(F)c(F)c(O)c1F ZINC000097374629 323215722 /nfs/dbraw/zinc/21/57/22/323215722.db2.gz XMIKOMROMRMETF-SECBINFHSA-N 0 2 337.297 3.106 40 0 EGABLN Cc1cc(C)nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)n1 ZINC000000892685 452638719 /nfs/dbraw/zinc/63/87/19/452638719.db2.gz BPPWASMMWHOTHQ-UHFFFAOYSA-N 0 2 332.212 3.201 40 0 EGABLN Cc1ccccc1Nc1nnc(Cc2ccc(Cl)cc2)c(=O)[nH]1 ZINC000008559575 453215732 /nfs/dbraw/zinc/21/57/32/453215732.db2.gz PLGHHRWBAYQDQZ-UHFFFAOYSA-N 0 2 326.787 3.461 40 0 EGABLN COc1ccc(-c2n[nH]c(NC(=O)c3cc(C(C)(C)C)on3)n2)cc1 ZINC000096435981 454347466 /nfs/dbraw/zinc/34/74/66/454347466.db2.gz PIWCBCFUFFWXHS-UHFFFAOYSA-N 0 2 341.371 3.018 40 0 EGABLN CN(C)C(=O)Sc1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000065551626 454590765 /nfs/dbraw/zinc/59/07/65/454590765.db2.gz IRMMQICUTJLRAD-UHFFFAOYSA-N 0 2 342.467 3.323 40 0 EGABLN COC(=O)c1c(C)nc(Nc2nc(C)c3ccc(C)cc3n2)nc1C ZINC000020634116 202051250 /nfs/dbraw/zinc/05/12/50/202051250.db2.gz VMCYCLWGOUPUGC-UHFFFAOYSA-N 0 2 337.383 3.184 40 0 EGABLN CC(C)=C[C@H]1[C@H](C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1(C)C ZINC000025471380 202132514 /nfs/dbraw/zinc/13/25/14/202132514.db2.gz XTSTVDQMEPSUSJ-SMDDNHRTSA-N 0 2 345.468 3.181 40 0 EGABLN CCCn1ccnc1C[N@@H+]1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072367204 203207086 /nfs/dbraw/zinc/20/70/86/203207086.db2.gz JRJRZZGZLZWCHC-QGZVFWFLSA-N 0 2 342.443 3.042 40 0 EGABLN CCCn1ccnc1C[N@H+]1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072367204 203207090 /nfs/dbraw/zinc/20/70/90/203207090.db2.gz JRJRZZGZLZWCHC-QGZVFWFLSA-N 0 2 342.443 3.042 40 0 EGABLN O=C(CSc1nnc(-c2cccs2)c(=O)[nH]1)c1cccs1 ZINC000013566605 207467923 /nfs/dbraw/zinc/46/79/23/207467923.db2.gz BJMWVMZLPLNHIT-UHFFFAOYSA-N 0 2 335.435 3.342 40 0 EGABLN O=C([O-])[C@H](c1ccsc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000002527387 452701731 /nfs/dbraw/zinc/70/17/31/452701731.db2.gz YXSRJABCWQKIMY-HNNXBMFYSA-N 0 2 336.844 3.349 40 0 EGABLN O=C([O-])[C@H](CC(=O)Nc1cccc2ccccc21)[NH2+]Cc1ccco1 ZINC000005648804 452891457 /nfs/dbraw/zinc/89/14/57/452891457.db2.gz VMLDISNCDAVGIZ-KRWDZBQOSA-N 0 2 338.363 3.004 40 0 EGABLN O=C(Nc1nc(-c2cccs2)n[nH]1)c1occc1Br ZINC000081733130 453906811 /nfs/dbraw/zinc/90/68/11/453906811.db2.gz LORKFWBPHRCONX-UHFFFAOYSA-N 0 2 339.174 3.141 40 0 EGABLN O=C(Nn1c(=O)c2ccccc2nc1-c1cccs1)c1ccco1 ZINC000035315584 453923519 /nfs/dbraw/zinc/92/35/19/453923519.db2.gz INEKPTSFFFELNR-UHFFFAOYSA-N 0 2 337.360 3.102 40 0 EGABLN Cc1noc(C)c1NS(=O)(=O)c1cccc(Br)c1C ZINC000096447400 454354317 /nfs/dbraw/zinc/35/43/17/454354317.db2.gz COSXUXMJJNDYDN-UHFFFAOYSA-N 0 2 345.218 3.163 40 0 EGABLN CC(=O)Nc1cccc(NS(=O)(=O)c2cc(C)c(Cl)s2)c1 ZINC000195578252 455986881 /nfs/dbraw/zinc/98/68/81/455986881.db2.gz LGGYPWPKJOQBRG-UHFFFAOYSA-N 0 2 344.845 3.469 40 0 EGABLN O=C([O-])C[C@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(Cl)cc1 ZINC000225218154 456075459 /nfs/dbraw/zinc/07/54/59/456075459.db2.gz VNPRONJVEGKJJR-ZDUSSCGKSA-N 0 2 335.816 3.237 40 0 EGABLN CCSc1nnc(NS(=O)(=O)Cc2ccc(Cl)cc2)s1 ZINC000225628270 456099964 /nfs/dbraw/zinc/09/99/64/456099964.db2.gz XIELXHOIKYTNGZ-UHFFFAOYSA-N 0 2 349.890 3.245 40 0 EGABLN O=S(=O)(Nc1cc(C2CCCCCC2)n[nH]1)c1cncc(F)c1 ZINC000329988413 456970857 /nfs/dbraw/zinc/97/08/57/456970857.db2.gz HCJNEUDGPBHSOV-UHFFFAOYSA-N 0 2 338.408 3.182 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)Nc3cccc(C)c3)cc2[nH]c1=S ZINC000102333530 219195445 /nfs/dbraw/zinc/19/54/45/219195445.db2.gz JOVBCWKUKMZFPA-UHFFFAOYSA-N 0 2 339.420 3.266 40 0 EGABLN COC(=O)c1c2c(sc1Nc1nc(Cl)nc(Cl)n1)CCC2 ZINC000001465521 452666044 /nfs/dbraw/zinc/66/60/44/452666044.db2.gz IAGKPJBDMVDIBU-UHFFFAOYSA-N 0 2 345.211 3.259 40 0 EGABLN CC(C)(C)c1csc(NS(=O)(=O)c2cccc3cccnc32)n1 ZINC000028248111 453822794 /nfs/dbraw/zinc/82/27/94/453822794.db2.gz PLJVEBQISMKFSF-UHFFFAOYSA-N 0 2 347.465 3.212 40 0 EGABLN CC(C)c1ccc(NS(=O)(=O)c2cnn(-c3ccccn3)c2)cc1 ZINC000072238998 454278977 /nfs/dbraw/zinc/27/89/77/454278977.db2.gz HPWWEQGZAWAICK-UHFFFAOYSA-N 0 2 342.424 3.192 40 0 EGABLN CC(=O)NCC1CCC(c2ccnc(Nc3nccs3)n2)CC1 ZINC000072377494 454294845 /nfs/dbraw/zinc/29/48/45/454294845.db2.gz FGPXEEXWALUPLG-UHFFFAOYSA-N 0 2 331.445 3.087 40 0 EGABLN CSc1ccc([C@@H](CC(=O)[O-])NC(=S)Nc2cc[nH+]cc2)cc1 ZINC000225218015 456075102 /nfs/dbraw/zinc/07/51/02/456075102.db2.gz JPOFVFMLHUOGCC-CQSZACIVSA-N 0 2 347.465 3.306 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cc(Cl)ccc2C)c1C ZINC000028577321 202173212 /nfs/dbraw/zinc/17/32/12/202173212.db2.gz NOPXUMWRPJCBQO-UHFFFAOYSA-N 0 2 327.837 3.282 40 0 EGABLN O=C([O-])[C@H](c1cccs1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000002527386 135657799 /nfs/dbraw/zinc/65/77/99/135657799.db2.gz PUJBHYQUJTXDKP-HNNXBMFYSA-N 0 2 336.844 3.349 40 0 EGABLN Cc1c(NS(=O)(=O)c2cnn(C(C)C)c2)cccc1-c1ncco1 ZINC000427301299 309526531 /nfs/dbraw/zinc/52/65/31/309526531.db2.gz ISJVOQYZZHGGKX-UHFFFAOYSA-N 0 2 346.412 3.228 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)Cc2cccc(C)c2)s1 ZINC000222914189 456051590 /nfs/dbraw/zinc/05/15/90/456051590.db2.gz NCKXBKDJUOXDEY-UHFFFAOYSA-N 0 2 343.499 3.291 40 0 EGABLN Cc1ccnn1C[C@H](C)c1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100775577 454467864 /nfs/dbraw/zinc/46/78/64/454467864.db2.gz PKPAMEXPCSODBT-ZDUSSCGKSA-N 0 2 333.395 3.411 40 0 EGABLN C[C@@H]([NH2+]Cc1cccc(C(=O)N(C)C)c1)c1cccc(-n2cc[nH+]c2)c1 ZINC000195577356 455986987 /nfs/dbraw/zinc/98/69/87/455986987.db2.gz HHTDHWTZUNZHLM-MRXNPFEDSA-N 0 2 348.450 3.425 40 0 EGABLN Cc1ccc(Cl)cc1N1CCN(c2ccc([NH3+])cc2C(=O)[O-])CC1 ZINC000408712646 457587166 /nfs/dbraw/zinc/58/71/66/457587166.db2.gz DWKKHIXVUPIQDM-UHFFFAOYSA-N 0 2 345.830 3.255 40 0 EGABLN Cc1ccc(Nc2cc(N3CCC[C@H](C(=O)[O-])C3)[nH+]c(C)n2)cc1 ZINC000217362709 241247038 /nfs/dbraw/zinc/24/70/38/241247038.db2.gz OVHMZGXAIOPQQA-AWEZNQCLSA-N 0 2 326.400 3.138 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2ccc(OC(F)(F)F)cc2)cn1 ZINC000072239261 203184317 /nfs/dbraw/zinc/18/43/17/203184317.db2.gz UJMJJWAFDDTESL-UHFFFAOYSA-N 0 2 349.334 3.163 40 0 EGABLN Cc1cccc2sc(NS(=O)(=O)c3cnn(C(C)C)c3)nc21 ZINC000072239287 203184453 /nfs/dbraw/zinc/18/44/53/203184453.db2.gz HMJYSAPISXLHNR-UHFFFAOYSA-N 0 2 336.442 3.183 40 0 EGABLN CS(=O)(=O)[C@H](CCC(=O)c1cccs1)C(=O)c1ccccc1 ZINC000001582514 452669969 /nfs/dbraw/zinc/66/99/69/452669969.db2.gz HGGCYHJUQJPIDG-OAHLLOKOSA-N 0 2 336.434 3.007 40 0 EGABLN Cc1ccc(Nc2ccccc2NS(=O)(=O)c2cnn(C)c2)cc1 ZINC000055561408 453995636 /nfs/dbraw/zinc/99/56/36/453995636.db2.gz FSLCHGGFMMCRRU-UHFFFAOYSA-N 0 2 342.424 3.273 40 0 EGABLN O=C([O-])[C@@H]1CS[C@H](c2cn(Cc3ccccc3)c3ccccc23)[NH2+]1 ZINC000408818836 457588927 /nfs/dbraw/zinc/58/89/27/457588927.db2.gz YNTXCLPYMXSBFK-FUHWJXTLSA-N 0 2 338.432 3.478 40 0 EGABLN O=C([O-])[C@H]1CS[C@@H](c2cn(Cc3ccccc3)c3ccccc23)[NH2+]1 ZINC000408818834 457589169 /nfs/dbraw/zinc/58/91/69/457589169.db2.gz YNTXCLPYMXSBFK-AEFFLSMTSA-N 0 2 338.432 3.478 40 0 EGABLN O=C([O-])c1cc(N2CCC(OCc3ccc(F)cc3)CC2)cc[nH+]1 ZINC000629766692 460915167 /nfs/dbraw/zinc/91/51/67/460915167.db2.gz DMESGLNZHFMAAH-UHFFFAOYSA-N 0 2 330.359 3.105 40 0 EGABLN Cc1cc(NS(=O)(=O)c2cc(F)ccc2OC(C)C)cnc1C ZINC000903648420 1317716730 /nfs/dbraw/zinc/71/67/30/1317716730.db2.gz FTKRTBIUYBODIY-UHFFFAOYSA-N 0 2 338.404 3.426 40 0 EGABLN CC(C)[C@H](NC(=O)C(F)(F)F)c1nc(COc2ccccc2)no1 ZINC000193934722 240370006 /nfs/dbraw/zinc/37/00/06/240370006.db2.gz WORVDFLBAJMKCD-LBPRGKRZSA-N 0 2 343.305 3.024 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)cn1 ZINC000072239195 203184627 /nfs/dbraw/zinc/18/46/27/203184627.db2.gz NPAFYPBJFZPLGE-UHFFFAOYSA-N 0 2 333.335 3.284 40 0 EGABLN CC1(C)CO[C@H](c2cccc(F)c2)C[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000656764510 461877621 /nfs/dbraw/zinc/87/76/21/461877621.db2.gz BUPJNSYUKQWZRW-INIZCTEOSA-N 0 2 333.359 3.469 40 0 EGABLN CC1(C)CO[C@H](c2cccc(F)c2)C[N@H+]1Cc1cc(C(=O)[O-])co1 ZINC000656764510 461877627 /nfs/dbraw/zinc/87/76/27/461877627.db2.gz BUPJNSYUKQWZRW-INIZCTEOSA-N 0 2 333.359 3.469 40 0 EGABLN CCOC(=O)c1[nH]c2ccc(Br)cc2c(=O)c1Cl ZINC000685936921 550456256 /nfs/dbraw/zinc/45/62/56/550456256.db2.gz FPSJVRPWLKKOPR-UHFFFAOYSA-N 0 2 330.565 3.121 40 0 EGABLN CC(C)CC1C(=O)Nc2cccc(I)c2C1=O ZINC000685937498 550456386 /nfs/dbraw/zinc/45/63/86/550456386.db2.gz ZNELGAWATLNHIO-UHFFFAOYSA-N 0 2 343.164 3.449 40 0 EGABLN CC(C)Cc1c(O)[nH]c2cccc(I)c2c1=O ZINC000685937498 550456387 /nfs/dbraw/zinc/45/63/87/550456387.db2.gz ZNELGAWATLNHIO-UHFFFAOYSA-N 0 2 343.164 3.449 40 0 EGABLN CC(C)c1ccc(N2CC(=O)C(C(=O)N3CCC=C(F)C3)=N2)cc1 ZINC000272115490 266773450 /nfs/dbraw/zinc/77/34/50/266773450.db2.gz PIXRXWGQJSQWHO-UHFFFAOYSA-N 0 2 329.375 3.401 40 0 EGABLN CCCCOC(=O)c1ccc(NC(=O)NP(=O)(OC)OC)cc1 ZINC000005413150 452869518 /nfs/dbraw/zinc/86/95/18/452869518.db2.gz MFWKOPUSSTWKPY-UHFFFAOYSA-N 0 2 344.304 3.166 40 0 EGABLN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000012688083 453389879 /nfs/dbraw/zinc/38/98/79/453389879.db2.gz KNXMTQFEVFTEGR-LBPRGKRZSA-N 0 2 339.848 3.008 40 0 EGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000012688083 453389892 /nfs/dbraw/zinc/38/98/92/453389892.db2.gz KNXMTQFEVFTEGR-LBPRGKRZSA-N 0 2 339.848 3.008 40 0 EGABLN Cc1nc(-c2ccc(S(=O)(=O)Nc3ccnn3C(C)C)cc2)co1 ZINC000096409745 454327625 /nfs/dbraw/zinc/32/76/25/454327625.db2.gz XDWGTYKKHLEPHR-UHFFFAOYSA-N 0 2 346.412 3.228 40 0 EGABLN CC[C@H](C)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3)n[nH]2)on1 ZINC000096435983 454347576 /nfs/dbraw/zinc/34/75/76/454347576.db2.gz YCZWVWBUACSCKX-JTQLQIEISA-N 0 2 341.371 3.234 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C)cc2C)c1 ZINC000063146465 454395574 /nfs/dbraw/zinc/39/55/74/454395574.db2.gz PHCSYTHBDBOLPZ-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN CC[C@@H](c1nnc(NS(=O)(=O)c2ccccc2)o1)c1ccccc1 ZINC000194957623 455905996 /nfs/dbraw/zinc/90/59/96/455905996.db2.gz CZIUWCGZXVIPPN-OAHLLOKOSA-N 0 2 343.408 3.412 40 0 EGABLN Cc1[nH]nc(C(F)F)c1NS(=O)(=O)c1ccc(F)cc1Cl ZINC000390834382 457446640 /nfs/dbraw/zinc/44/66/40/457446640.db2.gz XSHIMTGJGUJVAN-UHFFFAOYSA-N 0 2 339.726 3.249 40 0 EGABLN CC(C)(C)c1ncc2c(n1)CC[N@@H+](Cc1csc(C(=O)[O-])c1)C2 ZINC000530163355 458700703 /nfs/dbraw/zinc/70/07/03/458700703.db2.gz BUFJVQRVIYPADL-UHFFFAOYSA-N 0 2 331.441 3.092 40 0 EGABLN CC(C)(C)c1ncc2c(n1)CC[N@H+](Cc1csc(C(=O)[O-])c1)C2 ZINC000530163355 458700713 /nfs/dbraw/zinc/70/07/13/458700713.db2.gz BUFJVQRVIYPADL-UHFFFAOYSA-N 0 2 331.441 3.092 40 0 EGABLN Cc1ccc(N2CC[NH+]([C@@H](C(=O)[O-])c3cccc(F)c3)CC2)cc1C ZINC000091690148 218047685 /nfs/dbraw/zinc/04/76/85/218047685.db2.gz BNXPVJYZHPBCPB-LJQANCHMSA-N 0 2 342.414 3.390 40 0 EGABLN COc1ccccc1[C@@H]1CCCN1C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000333581646 308863245 /nfs/dbraw/zinc/86/32/45/308863245.db2.gz RMVCOBRVHCTMSF-INIZCTEOSA-N 0 2 338.411 3.154 40 0 EGABLN COc1ccc(C2=NN(c3nc4ccccc4o3)C(=O)C2)cc1OC ZINC000014607863 453540301 /nfs/dbraw/zinc/54/03/01/453540301.db2.gz MLLMNXMXAHRVBN-UHFFFAOYSA-N 0 2 337.335 3.403 40 0 EGABLN COc1ccc(-c2cc(=O)n(-c3nc4ccccc4o3)[nH]2)cc1OC ZINC000014607863 453540307 /nfs/dbraw/zinc/54/03/07/453540307.db2.gz MLLMNXMXAHRVBN-UHFFFAOYSA-N 0 2 337.335 3.403 40 0 EGABLN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)NCCC1=CCCCC1 ZINC000124754893 454767546 /nfs/dbraw/zinc/76/75/46/454767546.db2.gz QBRZXRIIZWUCLH-UHFFFAOYSA-N 0 2 346.456 3.017 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(C)ccc2C)c1 ZINC000145513614 454853551 /nfs/dbraw/zinc/85/35/51/454853551.db2.gz IRBCXLHZSVHCGM-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN O=C([O-])CCc1ccc(NC(=O)c2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000225484280 456086794 /nfs/dbraw/zinc/08/67/94/456086794.db2.gz CRDFFMCASKCFNF-UHFFFAOYSA-N 0 2 335.363 3.142 40 0 EGABLN Cc1ccc(C)c(S(=O)(=O)Nc2nnc(SC(C)C)s2)c1 ZINC000225652780 456102137 /nfs/dbraw/zinc/10/21/37/456102137.db2.gz WAEILLYIRYPFBD-UHFFFAOYSA-N 0 2 343.499 3.456 40 0 EGABLN Cc1ccc(-c2c[nH]n3c2nc(COc2ccccn2)cc3=O)cc1 ZINC000100732988 219104890 /nfs/dbraw/zinc/10/48/90/219104890.db2.gz ACMBEGHBZGDTFK-UHFFFAOYSA-N 0 2 332.363 3.384 40 0 EGABLN [O-][n+]1ccc([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)c(O)c1 ZINC000077285633 304849557 /nfs/dbraw/zinc/84/95/57/304849557.db2.gz WRJFJPDPTSZYKP-SFHVURJKSA-N 0 2 338.794 3.353 40 0 in-vitro EGABLN CC(C)c1ccc(Cc2nnc(Nc3nccs3)[nH]c2=O)cc1 ZINC000005154572 452840408 /nfs/dbraw/zinc/84/04/08/452840408.db2.gz AIFJLSHZTHCTTR-UHFFFAOYSA-N 0 2 327.413 3.079 40 0 EGABLN O=C([O-])[C@@H](CC(=O)Nc1cccc2ccccc21)[NH2+]Cc1ccco1 ZINC000005648809 452891954 /nfs/dbraw/zinc/89/19/54/452891954.db2.gz VMLDISNCDAVGIZ-QGZVFWFLSA-N 0 2 338.363 3.004 40 0 EGABLN CCCOc1ccc(Cl)cc1S(=O)(=O)Nc1ccccn1 ZINC000031903874 453857047 /nfs/dbraw/zinc/85/70/47/453857047.db2.gz IZJMSZCBGOMDQX-UHFFFAOYSA-N 0 2 326.805 3.325 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2ncc(C(C)C)s2)c(F)cc1F ZINC000084505074 453992817 /nfs/dbraw/zinc/99/28/17/453992817.db2.gz HATUVLOEBAXIOZ-UHFFFAOYSA-N 0 2 332.397 3.076 40 0 EGABLN COc1ccc(C)cc1S(=O)(=O)Nc1nc2c(s1)CCCC2 ZINC000223254694 456055538 /nfs/dbraw/zinc/05/55/38/456055538.db2.gz QGTSUAPJOLVRBE-UHFFFAOYSA-N 0 2 338.454 3.140 40 0 EGABLN O=S(=O)(Cc1ccccc1)Nc1nnc(-c2ccccc2)s1 ZINC000224724354 456068413 /nfs/dbraw/zinc/06/84/13/456068413.db2.gz YKOVBPZSTYHONN-UHFFFAOYSA-N 0 2 331.422 3.147 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)Cc2ccccc2C)s1 ZINC000225435934 456083003 /nfs/dbraw/zinc/08/30/03/456083003.db2.gz IZMQXZZCSSGRKO-UHFFFAOYSA-N 0 2 343.499 3.291 40 0 EGABLN Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1 ZINC000037383497 463443659 /nfs/dbraw/zinc/44/36/59/463443659.db2.gz SEJDDELXUXLFAX-UHFFFAOYSA-N 0 2 333.232 3.015 40 0 EGABLN COC(=O)c1cnc(Nc2nc(C)c3cc(C)cc(C)c3n2)nc1C ZINC000020634143 546521466 /nfs/dbraw/zinc/52/14/66/546521466.db2.gz MBAIDQOLFQYMFI-UHFFFAOYSA-N 0 2 337.383 3.184 40 0 EGABLN CC[C@H]1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000102168236 219188862 /nfs/dbraw/zinc/18/88/62/219188862.db2.gz LPEWXJMCVUXBRI-ZDUSSCGKSA-N 0 2 345.468 3.110 40 0 EGABLN CCOC(=O)c1cnc(Nc2nc(C)c3cccc(C)c3n2)nc1C ZINC000020634060 212157508 /nfs/dbraw/zinc/15/75/08/212157508.db2.gz CSPCQXFFBTZPDF-UHFFFAOYSA-N 0 2 337.383 3.265 40 0 EGABLN Cc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1nnc(C(C)C)o1 ZINC000153619417 533643938 /nfs/dbraw/zinc/64/39/38/533643938.db2.gz JNQDNKUBVQUPQH-UHFFFAOYSA-N 0 2 349.334 3.321 40 0 EGABLN O=C([O-])C[N@H+](Cc1csc(C2CCCCC2)n1)C1CCOCC1 ZINC000571169251 317160973 /nfs/dbraw/zinc/16/09/73/317160973.db2.gz HJQIFDZIGIQGBR-UHFFFAOYSA-N 0 2 338.473 3.256 40 0 EGABLN O=C([O-])C[N@@H+](Cc1csc(C2CCCCC2)n1)C1CCOCC1 ZINC000571169251 317160975 /nfs/dbraw/zinc/16/09/75/317160975.db2.gz HJQIFDZIGIQGBR-UHFFFAOYSA-N 0 2 338.473 3.256 40 0 EGABLN CC(C)n1ccnc1C[N@@H+]1CCC[C@H]1c1cccc(CCC(=O)[O-])n1 ZINC000257293707 455885724 /nfs/dbraw/zinc/88/57/24/455885724.db2.gz QQVLLAXABAKEDM-KRWDZBQOSA-N 0 2 342.443 3.213 40 0 EGABLN CC(C)n1ccnc1C[N@H+]1CCC[C@H]1c1cccc(CCC(=O)[O-])n1 ZINC000257293707 455885730 /nfs/dbraw/zinc/88/57/30/455885730.db2.gz QQVLLAXABAKEDM-KRWDZBQOSA-N 0 2 342.443 3.213 40 0 EGABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccccc2)s1 ZINC000223439073 456057272 /nfs/dbraw/zinc/05/72/72/456057272.db2.gz VSTVWJUYSLVRMV-UHFFFAOYSA-N 0 2 329.472 3.087 40 0 EGABLN CCOC(=O)c1ccc(C)c(NS(=O)(=O)c2cccs2)c1 ZINC000223656455 456058525 /nfs/dbraw/zinc/05/85/25/456058525.db2.gz GVCDKRYJOCLOKV-UHFFFAOYSA-N 0 2 325.411 3.034 40 0 EGABLN CCOCc1cccc(S(=O)(=O)Nc2nc(C)c(C)s2)c1 ZINC000072241222 472639759 /nfs/dbraw/zinc/63/97/59/472639759.db2.gz WJLVEGRMZIYNRA-UHFFFAOYSA-N 0 2 326.443 3.097 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2ccc(Br)cc2)cn1 ZINC000072239207 216078732 /nfs/dbraw/zinc/07/87/32/216078732.db2.gz AAKHWVMGJZXGBZ-UHFFFAOYSA-N 0 2 344.234 3.027 40 0 EGABLN CC(=O)Nc1ccc(Sc2ccc(NC(C)=O)cc2O)c(O)c1 ZINC000001679981 452675704 /nfs/dbraw/zinc/67/57/04/452675704.db2.gz VRMOCGBCEYQIKR-UHFFFAOYSA-N 0 2 332.381 3.166 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccccc1N1CCCCC1 ZINC000007056763 453026368 /nfs/dbraw/zinc/02/63/68/453026368.db2.gz LLLJAPFAYXNRER-UHFFFAOYSA-N 0 2 335.429 3.083 40 0 EGABLN O=S(=O)(Nc1cccc2cccnc21)c1ccc(F)c(F)c1F ZINC000007709462 453106795 /nfs/dbraw/zinc/10/67/95/453106795.db2.gz WNZQLPWIZVFNDN-UHFFFAOYSA-N 0 2 338.310 3.453 40 0 EGABLN COc1ccc(C)cc1S(=O)(=O)Nc1ccnn1C1CCCC1 ZINC000028249200 453822827 /nfs/dbraw/zinc/82/28/27/453822827.db2.gz YDZQMDACOOGPEV-UHFFFAOYSA-N 0 2 335.429 3.116 40 0 EGABLN COCc1cccc(S(=O)(=O)Nc2c(C)nn(C(C)C)c2C)c1 ZINC000071195368 454202558 /nfs/dbraw/zinc/20/25/58/454202558.db2.gz ZKSUWMANGXNBDI-UHFFFAOYSA-N 0 2 337.445 3.028 40 0 EGABLN Cc1ccnc(Oc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2)n1 ZINC000177329782 454852699 /nfs/dbraw/zinc/85/26/99/454852699.db2.gz OBUOBMSWACKDFC-UHFFFAOYSA-N 0 2 346.350 3.101 40 0 EGABLN Cc1ccc(Cl)cc1NS(=O)(=O)c1cnn(-c2ccccn2)c1 ZINC000072238944 216077953 /nfs/dbraw/zinc/07/79/53/216077953.db2.gz LPGYQGVYYJNOHU-UHFFFAOYSA-N 0 2 348.815 3.030 40 0 EGABLN CCn1cc(-c2cc(=O)n3[nH]cc(-c4ccc(F)cc4)c3n2)c(C)n1 ZINC000072391362 216191415 /nfs/dbraw/zinc/19/14/15/216191415.db2.gz PRYSWMDDUHYSTJ-UHFFFAOYSA-N 0 2 337.358 3.433 40 0 EGABLN Cc1ccccc1N1CC[NH+]([C@@H](C(=O)[O-])c2ccc(F)cc2)CC1 ZINC000091690114 218048050 /nfs/dbraw/zinc/04/80/50/218048050.db2.gz DPTKXNIYKSBCFI-GOSISDBHSA-N 0 2 328.387 3.082 40 0 EGABLN COc1c(C)cccc1C(=O)NC(=S)Nc1ccccc1S ZINC000021596254 453679201 /nfs/dbraw/zinc/67/92/01/453679201.db2.gz YVCQSODMUAHHOP-UHFFFAOYSA-N 0 2 332.450 3.419 40 0 EGABLN O=C([O-])[C@@H](c1cccs1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000095864971 454231548 /nfs/dbraw/zinc/23/15/48/454231548.db2.gz PUJBHYQUJTXDKP-OAHLLOKOSA-N 0 2 336.844 3.349 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cc(C)cc(C)c2)c1 ZINC000223428307 456057504 /nfs/dbraw/zinc/05/75/04/456057504.db2.gz SVJIZTQQJZXJCL-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)Nc3ccc(C)cc3)cc2[nH]c1=S ZINC000102334401 219195101 /nfs/dbraw/zinc/19/51/01/219195101.db2.gz HMWCYPJIDBJGJZ-UHFFFAOYSA-N 0 2 339.420 3.266 40 0 EGABLN CN(Cc1csc(C(C)(C)C)n1)Cc1nc(=O)c2sccc2[nH]1 ZINC000131813389 323219971 /nfs/dbraw/zinc/21/99/71/323219971.db2.gz UUSQFPMTAGDXMB-UHFFFAOYSA-N 0 2 348.497 3.371 40 0 EGABLN CC(C)CCc1nnc(NS(=O)(=O)c2ccc(F)cc2Cl)o1 ZINC000194872945 455894574 /nfs/dbraw/zinc/89/45/74/455894574.db2.gz UPAGGPVVVQGTCE-UHFFFAOYSA-N 0 2 347.799 3.252 40 0 EGABLN C[C@H]([NH2+]Cc1cccc(C(=O)N(C)C)c1)c1cccc(-n2cc[nH+]c2)c1 ZINC000195577358 455987507 /nfs/dbraw/zinc/98/75/07/455987507.db2.gz HHTDHWTZUNZHLM-INIZCTEOSA-N 0 2 348.450 3.425 40 0 EGABLN O=C([O-])[C@H](Cc1ccccc1Sc1ccccc1)[NH+]1CCOCC1 ZINC000225150692 456074258 /nfs/dbraw/zinc/07/42/58/456074258.db2.gz GCNVZPZJQXQQKV-KRWDZBQOSA-N 0 2 343.448 3.166 40 0 EGABLN Cc1cc(F)ccc1S(=O)(=O)Nc1nnc(SC(C)C)s1 ZINC000225600888 456097613 /nfs/dbraw/zinc/09/76/13/456097613.db2.gz DESASRMHLRRURC-UHFFFAOYSA-N 0 2 347.462 3.287 40 0 EGABLN O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1ccccc1 ZINC000034257525 1291390196 /nfs/dbraw/zinc/39/01/96/1291390196.db2.gz UVIVOSBCBZONHC-UHFFFAOYSA-N 0 2 335.385 3.145 40 0 EGABLN C[C@@H]1CC[C@@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C[C@H]1C ZINC000253534612 244006521 /nfs/dbraw/zinc/00/65/21/244006521.db2.gz AJBRSCYKSZSTNA-IJLUTSLNSA-N 0 2 348.472 3.363 40 0 EGABLN Cc1nc(N(C)Cc2ncc(-c3ccccc3C(=O)[O-])s2)cc[nH+]1 ZINC000257212067 244153066 /nfs/dbraw/zinc/15/30/66/244153066.db2.gz CBUBYGAOLVZQIF-UHFFFAOYSA-N 0 2 340.408 3.243 40 0 EGABLN CCOC(=O)c1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 ZINC000006499528 452948853 /nfs/dbraw/zinc/94/88/53/452948853.db2.gz JBFQUIFYVLROBZ-UHFFFAOYSA-N 0 2 326.304 3.468 40 0 biogenic EGABLN Cc1ccc(S(=O)(=O)Nc2ccn(Cc3ccccc3F)n2)cc1 ZINC000014229975 453523008 /nfs/dbraw/zinc/52/30/08/453523008.db2.gz JOTZTRZWUGVXHQ-UHFFFAOYSA-N 0 2 345.399 3.180 40 0 EGABLN COc1ccc(OC)c(S(=O)(=O)Nc2cccc3cnccc32)c1 ZINC000028248646 453822801 /nfs/dbraw/zinc/82/28/01/453822801.db2.gz JZDPFAOGWQMYLN-UHFFFAOYSA-N 0 2 344.392 3.053 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000063146613 454395321 /nfs/dbraw/zinc/39/53/21/454395321.db2.gz BNPIYOVTCKNNNO-UHFFFAOYSA-N 0 2 343.763 3.067 40 0 EGABLN O=S(=O)(CCCc1ccccc1)c1n[nH]c(-c2ccccc2F)n1 ZINC000195130713 455924726 /nfs/dbraw/zinc/92/47/26/455924726.db2.gz XYVANZFUBHXBRF-UHFFFAOYSA-N 0 2 345.399 3.017 40 0 EGABLN Cc1nc(NS(=O)(=O)c2cccc(COC(C)C)c2)sc1C ZINC000072265383 472641270 /nfs/dbraw/zinc/64/12/70/472641270.db2.gz XSSZAPCHTRVARJ-UHFFFAOYSA-N 0 2 340.470 3.486 40 0 EGABLN Cc1cccc(Nc2cc(N3CCC[C@H](C(=O)[O-])C3)[nH+]c(C)n2)c1 ZINC000217363107 241246587 /nfs/dbraw/zinc/24/65/87/241246587.db2.gz GSIMSJGHAAYMNQ-AWEZNQCLSA-N 0 2 326.400 3.138 40 0 EGABLN C[C@H](O[C@@H]1CCC[C@@H](C)C1)C(=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000096407219 299566792 /nfs/dbraw/zinc/56/67/92/299566792.db2.gz XHHZFCDMBJGBEF-TYNCELHUSA-N 0 2 345.399 3.365 40 0 EGABLN CSc1nnc(NS(=O)(=O)c2ccc3ccccc3c2)s1 ZINC000000364156 452572683 /nfs/dbraw/zinc/57/26/83/452572683.db2.gz IXAPYFUSANIYBM-UHFFFAOYSA-N 0 2 337.451 3.214 40 0 EGABLN O=c1cc(CSc2ncccn2)[nH]n1-c1nc2ccccc2s1 ZINC000014607811 453539768 /nfs/dbraw/zinc/53/97/68/453539768.db2.gz RKZIAOUPXGHEBO-UHFFFAOYSA-N 0 2 341.421 3.270 40 0 EGABLN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccccc1 ZINC000036624008 453928899 /nfs/dbraw/zinc/92/88/99/453928899.db2.gz FKABEQKCHXGMFY-NVXWUHKLSA-N 0 2 345.420 3.062 40 0 EGABLN CCOc1cc(C)ccc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000041095740 453956389 /nfs/dbraw/zinc/95/63/89/453956389.db2.gz CBWLNRVKGLVZTH-UHFFFAOYSA-N 0 2 326.805 3.243 40 0 EGABLN CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(C(F)(F)F)cc2)o1 ZINC000194790598 455883274 /nfs/dbraw/zinc/88/32/74/455883274.db2.gz BAYIEVNEYSQAPP-UHFFFAOYSA-N 0 2 349.334 3.187 40 0 EGABLN CC(C)CSc1nnc(NS(=O)(=O)c2cccs2)s1 ZINC000224214038 456065472 /nfs/dbraw/zinc/06/54/72/456065472.db2.gz XUBGLUVSGJNLEH-UHFFFAOYSA-N 0 2 335.501 3.149 40 0 EGABLN CC1=C(Br)CN(Cc2nc(=O)c3sccc3[nH]2)CC1 ZINC000281075662 456126647 /nfs/dbraw/zinc/12/66/47/456126647.db2.gz LAJAHPMMZKNZQJ-UHFFFAOYSA-N 0 2 340.246 3.272 40 0 EGABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)cc1C ZINC000408713342 457586989 /nfs/dbraw/zinc/58/69/89/457586989.db2.gz UGBIBQMJPXQPEY-UHFFFAOYSA-N 0 2 343.408 3.195 40 0 EGABLN COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(C(=O)[O-])cs2)cc1OC ZINC000652385184 461166582 /nfs/dbraw/zinc/16/65/82/461166582.db2.gz KVQWUFCYYAIMDT-CYBMUJFWSA-N 0 2 348.424 3.196 40 0 EGABLN COc1ccc([C@H]2CCC[N@H+]2Cc2nc(C(=O)[O-])cs2)cc1OC ZINC000652385184 461166591 /nfs/dbraw/zinc/16/65/91/461166591.db2.gz KVQWUFCYYAIMDT-CYBMUJFWSA-N 0 2 348.424 3.196 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C)c(C)c2)c1 ZINC000063146475 214746206 /nfs/dbraw/zinc/74/62/06/214746206.db2.gz IDHDIGAGAUOSFZ-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN CC(C)(C)OC(=O)N1CCC(C(=O)C=C(O)c2ccccc2)CC1 ZINC000100058816 219089867 /nfs/dbraw/zinc/08/98/67/219089867.db2.gz WIKKPWJFQQMRHQ-UHFFFAOYSA-N 0 2 331.412 3.476 40 0 EGABLN O=C(C=Cc1c(F)cccc1F)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000068297162 215297335 /nfs/dbraw/zinc/29/73/35/215297335.db2.gz IRLGODUXLBNEHE-BQYQJAHWSA-N 0 2 343.289 3.372 40 0 EGABLN Cc1nn(Cc2ccc(C(=O)NC[C@H]3CCCO3)cc2)c(C)c1Cl ZINC000028576088 212626660 /nfs/dbraw/zinc/62/66/60/212626660.db2.gz BBTNUHYHBRXQLS-MRXNPFEDSA-N 0 2 347.846 3.110 40 0 EGABLN COc1ccc(-c2cc(=O)c3c(OC)cc(O)cc3o2)cc1OC ZINC000022006866 212269399 /nfs/dbraw/zinc/26/93/99/212269399.db2.gz NUJCNNARSCKFIJ-UHFFFAOYSA-N 0 2 328.320 3.191 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1F ZINC000252486702 455810743 /nfs/dbraw/zinc/81/07/43/455810743.db2.gz HOUKZYUCXTVNPK-UHFFFAOYSA-N 0 2 331.800 3.113 40 0 EGABLN CCOC(=O)Cc1cc(Br)c(O)c(Br)c1 ZINC000001557005 452668201 /nfs/dbraw/zinc/66/82/01/452668201.db2.gz WEEHOMHCFCOQHY-UHFFFAOYSA-N 0 2 337.995 3.023 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)c(C)c1 ZINC000007056272 453025988 /nfs/dbraw/zinc/02/59/88/453025988.db2.gz UULGFWRWUTUTER-UHFFFAOYSA-N 0 2 345.218 3.163 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2cnc(C3CC3)nc2)sc1Cl ZINC000190284880 455293726 /nfs/dbraw/zinc/29/37/26/455293726.db2.gz SNWJXOSAKHIPCL-UHFFFAOYSA-N 0 2 329.834 3.178 40 0 EGABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccc2sncc2c1 ZINC000223022808 456052400 /nfs/dbraw/zinc/05/24/00/456052400.db2.gz CFHAZQSMXOSIGI-UHFFFAOYSA-N 0 2 338.385 3.245 40 0 EGABLN Cc1[nH]nc(-c2ccc(S(=O)(=O)Nc3nccs3)s2)c1C ZINC000044891675 1291498547 /nfs/dbraw/zinc/49/85/47/1291498547.db2.gz IZCJSQZVIZEJJN-UHFFFAOYSA-N 0 2 340.455 3.012 40 0 EGABLN Cc1ccc(-c2c[nH]n3c2nc(C[C@H](C)n2cccn2)cc3=O)cc1 ZINC000100776307 219106659 /nfs/dbraw/zinc/10/66/59/219106659.db2.gz VTSMPPMAOAEBSX-AWEZNQCLSA-N 0 2 333.395 3.411 40 0 EGABLN CC[C@@H]1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=S)n(CC)c2=O ZINC000102168232 219188372 /nfs/dbraw/zinc/18/83/72/219188372.db2.gz LPEWXJMCVUXBRI-CYBMUJFWSA-N 0 2 345.468 3.110 40 0 EGABLN COC(=O)CCSC(=S)Nc1ccc(Br)cc1 ZINC000006379260 291045473 /nfs/dbraw/zinc/04/54/73/291045473.db2.gz CLCGTYJDCUTHTG-UHFFFAOYSA-N 0 2 334.260 3.442 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2nnc(C(F)F)s2)sc1Cl ZINC000195578557 241025322 /nfs/dbraw/zinc/02/53/22/241025322.db2.gz MUVUCEOTHZKFFX-UHFFFAOYSA-N 0 2 345.805 3.300 40 0 EGABLN Cc1ccc(N[C@H](c2ccncc2)c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC000223813926 301649811 /nfs/dbraw/zinc/64/98/11/301649811.db2.gz CTCDMYCHXRIMBD-CQSZACIVSA-N 0 2 340.408 3.043 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@@H]3C)cc2[nH]c1=S ZINC000102173871 454495769 /nfs/dbraw/zinc/49/57/69/454495769.db2.gz XMGKCDMHQLYWBF-SMDDNHRTSA-N 0 2 345.468 3.014 40 0 EGABLN O=[P@@]([O-])(O)[C@H]([NH2+]CCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090415 454528517 /nfs/dbraw/zinc/52/85/17/454528517.db2.gz WAZXFLOMQODWJP-HNNXBMFYSA-N 0 2 325.732 3.349 40 0 EGABLN O=[P@]([O-])(O)[C@H]([NH2+]CCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090415 454528522 /nfs/dbraw/zinc/52/85/22/454528522.db2.gz WAZXFLOMQODWJP-HNNXBMFYSA-N 0 2 325.732 3.349 40 0 EGABLN O=S(=O)(Cc1ccccc1)c1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000195115340 455923170 /nfs/dbraw/zinc/92/31/70/455923170.db2.gz MLMIZBUEYYRPNY-UHFFFAOYSA-N 0 2 333.800 3.099 40 0 EGABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(F)cc3)s2)cc1 ZINC000223030624 456052203 /nfs/dbraw/zinc/05/22/03/456052203.db2.gz RHHMYLWDEQIZAD-UHFFFAOYSA-N 0 2 349.412 3.453 40 0 EGABLN CCc1c(C)nc2cc(C3CCN(C(=O)C(C)(C)C)CC3)[nH]n2c1=O ZINC000100137544 219092402 /nfs/dbraw/zinc/09/24/02/219092402.db2.gz YUQCMJIYPTUSLV-UHFFFAOYSA-N 0 2 344.459 3.058 40 0 EGABLN CCCc1cc(=O)n2[nH]cc(-c3cccc(Br)c3)c2n1 ZINC000002488621 209856051 /nfs/dbraw/zinc/85/60/51/209856051.db2.gz ZIVBEPCGDKJQEE-UHFFFAOYSA-N 0 2 332.201 3.405 40 0 EGABLN CCn1nc(C)c(NS(=O)(=O)c2cc(C)c(Cl)s2)c1C ZINC000190305909 238376305 /nfs/dbraw/zinc/37/63/05/238376305.db2.gz RNGUTXYDYGCKNL-UHFFFAOYSA-N 0 2 333.866 3.344 40 0 EGABLN CC[C@@H](C)n1nccc1NS(=O)(=O)c1c(C)nn(C(C)C)c1C ZINC000079361327 217216019 /nfs/dbraw/zinc/21/60/19/217216019.db2.gz YANRZWMBUFNFNK-LLVKDONJSA-N 0 2 339.465 3.049 40 0 EGABLN O=C(c1cc(Br)cc(Br)c1O)N1CCCC1 ZINC000005392396 304481639 /nfs/dbraw/zinc/48/16/39/304481639.db2.gz HJQDDWBYYUZZEP-UHFFFAOYSA-N 0 2 349.022 3.153 40 0 EGABLN CCOc1ccc(Cc2nnc(Nc3ccc(C)cc3)[nH]c2=O)cc1 ZINC000005154350 452839835 /nfs/dbraw/zinc/83/98/35/452839835.db2.gz IWGBVUCFNYEFSV-UHFFFAOYSA-N 0 2 336.395 3.206 40 0 EGABLN Cc1ccc(S(=O)(=O)Nc2nsc3nc(C)cc(C)c23)cc1 ZINC000005234618 452850014 /nfs/dbraw/zinc/85/00/14/452850014.db2.gz QYIUQTZAIRRPIB-UHFFFAOYSA-N 0 2 333.438 3.417 40 0 EGABLN CC(C)c1nnc(NS(=O)(=O)c2cc(F)ccc2Cl)s1 ZINC000096459909 454358515 /nfs/dbraw/zinc/35/85/15/454358515.db2.gz QQQYAYSYHBLBBJ-UHFFFAOYSA-N 0 2 335.813 3.255 40 0 EGABLN O=[P@@]([O-])(O)[C@@H]([NH2+]CCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090413 454528331 /nfs/dbraw/zinc/52/83/31/454528331.db2.gz WAZXFLOMQODWJP-OAHLLOKOSA-N 0 2 325.732 3.349 40 0 EGABLN O=[P@]([O-])(O)[C@@H]([NH2+]CCc1ccccc1)c1ccc(Cl)cc1 ZINC000065090413 454528333 /nfs/dbraw/zinc/52/83/33/454528333.db2.gz WAZXFLOMQODWJP-OAHLLOKOSA-N 0 2 325.732 3.349 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000257280988 455881500 /nfs/dbraw/zinc/88/15/00/455881500.db2.gz ONFFZCHHFHPALN-KRWDZBQOSA-N 0 2 343.402 3.278 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000257280988 455881503 /nfs/dbraw/zinc/88/15/03/455881503.db2.gz ONFFZCHHFHPALN-KRWDZBQOSA-N 0 2 343.402 3.278 40 0 EGABLN O=S(=O)(CC1CCCC1)c1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000195111447 455922411 /nfs/dbraw/zinc/92/24/11/455922411.db2.gz ITVOLXDUIRFLAU-UHFFFAOYSA-N 0 2 325.821 3.089 40 0 EGABLN O=S(=O)(Nc1cnoc1-c1ccccc1)c1ccc2c(c1)COC2 ZINC000390833354 457446287 /nfs/dbraw/zinc/44/62/87/457446287.db2.gz GOCCOKUHDLHAGO-UHFFFAOYSA-N 0 2 342.376 3.173 40 0 EGABLN CCc1ccccc1Nc1nnc(Cc2ccc(OC)cc2)c(=O)[nH]1 ZINC000016777307 453621449 /nfs/dbraw/zinc/62/14/49/453621449.db2.gz GKUMGVYUWRLOQR-UHFFFAOYSA-N 0 2 336.395 3.483 40 0 EGABLN C[C@H](O[C@H]1CCC[C@@H](C)C1)C(=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000096407217 454325015 /nfs/dbraw/zinc/32/50/15/454325015.db2.gz XHHZFCDMBJGBEF-XUJVJEKNSA-N 0 2 345.399 3.365 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)NC3CCC(C)CC3)cc2[nH]c1=S ZINC000102175737 454495313 /nfs/dbraw/zinc/49/53/13/454495313.db2.gz SNQXOHLXUXDOOR-UHFFFAOYSA-N 0 2 345.468 3.014 40 0 EGABLN Cc1ccc(-c2cc(=O)n(CC(=O)Nc3cc(F)ccc3C)[nH]2)cc1 ZINC000049006614 454527903 /nfs/dbraw/zinc/52/79/03/454527903.db2.gz VVGRUURQVLITMT-UHFFFAOYSA-N 0 2 339.370 3.238 40 0 EGABLN O=C([O-])c1ccccc1-n1cnc(C[N@@H+]2CCc3ccccc3C2)c1 ZINC000257315707 455890265 /nfs/dbraw/zinc/89/02/65/455890265.db2.gz VCMNVRMLMVBIMN-UHFFFAOYSA-N 0 2 333.391 3.129 40 0 EGABLN O=C([O-])c1ccccc1-n1cnc(C[N@H+]2CCc3ccccc3C2)c1 ZINC000257315707 455890269 /nfs/dbraw/zinc/89/02/69/455890269.db2.gz VCMNVRMLMVBIMN-UHFFFAOYSA-N 0 2 333.391 3.129 40 0 EGABLN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1 ZINC000223251687 456054878 /nfs/dbraw/zinc/05/48/78/456054878.db2.gz AATYKKXRPNIKRY-UHFFFAOYSA-N 0 2 327.409 3.494 40 0 EGABLN CC(C)Sc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000223895197 456061837 /nfs/dbraw/zinc/06/18/37/456061837.db2.gz HLPJOTFBCXUZTE-UHFFFAOYSA-N 0 2 349.890 3.493 40 0 EGABLN COc1cccc(/C=C(/c2n[nH]c(=N)s2)c2ccccc2)c1O ZINC000408718048 457586545 /nfs/dbraw/zinc/58/65/45/457586545.db2.gz FNORNUWJGWFHIZ-JLHYYAGUSA-N 0 2 325.393 3.254 40 0 EGABLN CCCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1 ZINC000009731192 211121587 /nfs/dbraw/zinc/12/15/87/211121587.db2.gz JLGRICURMAROKX-UHFFFAOYSA-N 0 2 332.429 3.485 40 0 EGABLN O=C(c1cc(F)cc(Cl)c1O)N1CCC(Nc2cccnc2)CC1 ZINC000095426847 218369323 /nfs/dbraw/zinc/36/93/23/218369323.db2.gz AFLVNFXCDTUJEB-UHFFFAOYSA-N 0 2 349.793 3.296 40 0 EGABLN Oc1c(Cl)cc(Br)cc1I ZINC000098210642 304844101 /nfs/dbraw/zinc/84/41/01/304844101.db2.gz ONIPWRPZFYYPRX-UHFFFAOYSA-N 0 2 333.350 3.413 40 0 EGABLN CCn1nc(C)c2[nH]c(=S)n(Cc3ccc(OC)cc3)c(=O)c21 ZINC000021730017 453681157 /nfs/dbraw/zinc/68/11/57/453681157.db2.gz PAWDWKMBFQSTKL-UHFFFAOYSA-N 0 2 330.413 3.053 40 0 EGABLN Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2ccccc2F)n1 ZINC000031535071 453848868 /nfs/dbraw/zinc/84/88/68/453848868.db2.gz ILMSDENEOALIIN-UHFFFAOYSA-N 0 2 345.399 3.429 40 0 EGABLN O=C([O-])c1cnc(C[NH+](Cc2ccccc2)Cc2ccccc2)nc1 ZINC000217344325 241244466 /nfs/dbraw/zinc/24/44/66/241244466.db2.gz QJOWLJYUMVTASL-UHFFFAOYSA-N 0 2 333.391 3.377 40 0 EGABLN Cc1cccc(Nc2cc(N3CCC[C@@H](C(=O)[O-])C3)[nH+]c(C)n2)c1 ZINC000217363017 241246974 /nfs/dbraw/zinc/24/69/74/241246974.db2.gz GSIMSJGHAAYMNQ-CQSZACIVSA-N 0 2 326.400 3.138 40 0 EGABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1nc(C)cs1 ZINC000074934756 473099160 /nfs/dbraw/zinc/09/91/60/473099160.db2.gz PGLGTEVGYYLSCY-UHFFFAOYSA-N 0 2 326.443 3.384 40 0 EGABLN CC(C)[C@H](NC(=O)C(F)(F)F)c1nc(CCc2ccccc2)no1 ZINC000193938705 240372307 /nfs/dbraw/zinc/37/23/07/240372307.db2.gz NHTSKAKOJOODPW-ZDUSSCGKSA-N 0 2 341.333 3.230 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@@H+]2Cc2cccc(F)c2)n1 ZINC000257270822 244375183 /nfs/dbraw/zinc/37/51/83/244375183.db2.gz MVUIKIIBADUXGE-KRWDZBQOSA-N 0 2 343.402 3.278 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@H+]2Cc2cccc(F)c2)n1 ZINC000257270822 244375189 /nfs/dbraw/zinc/37/51/89/244375189.db2.gz MVUIKIIBADUXGE-KRWDZBQOSA-N 0 2 343.402 3.278 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(OC2CCCC2)cc1 ZINC000012525821 211398780 /nfs/dbraw/zinc/39/87/80/211398780.db2.gz RTEKFXWAOLGQQO-UHFFFAOYSA-N 0 2 336.413 3.414 40 0 EGABLN COc1cc(C)c(Cl)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000004913614 210320817 /nfs/dbraw/zinc/32/08/17/210320817.db2.gz KMGHRWAIGCYNGK-UHFFFAOYSA-N 0 2 326.805 3.161 40 0 EGABLN Cc1ccccc1Cn1cc(NS(=O)(=O)c2ccccc2)cn1 ZINC000014224828 453521497 /nfs/dbraw/zinc/52/14/97/453521497.db2.gz MHJQTYCGZZBAHH-UHFFFAOYSA-N 0 2 327.409 3.041 40 0 EGABLN CCc1sc(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1C ZINC000014370990 453531899 /nfs/dbraw/zinc/53/18/99/453531899.db2.gz PJYRYFJIILFZCY-UHFFFAOYSA-N 0 2 347.465 3.189 40 0 EGABLN CCOC(=O)c1cnc(Nc2nc(C)c3cc(C)ccc3n2)nc1C ZINC000014607444 453540320 /nfs/dbraw/zinc/54/03/20/453540320.db2.gz BUICILZJTCIKNO-UHFFFAOYSA-N 0 2 337.383 3.265 40 0 EGABLN Cc1cc(NS(=O)(=O)c2ccccc2)n(Cc2ccccc2)n1 ZINC000032610525 453879767 /nfs/dbraw/zinc/87/97/67/453879767.db2.gz CONNUPOWYRKNBU-UHFFFAOYSA-N 0 2 327.409 3.041 40 0 EGABLN CCOC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1C ZINC000223656397 456059100 /nfs/dbraw/zinc/05/91/00/456059100.db2.gz ZCCVGSZXCWJRCE-UHFFFAOYSA-N 0 2 325.411 3.034 40 0 EGABLN CSc1ccc([C@H](CC(=O)[O-])NC(=S)Nc2cc[nH+]cc2)cc1 ZINC000225218057 456075844 /nfs/dbraw/zinc/07/58/44/456075844.db2.gz JPOFVFMLHUOGCC-AWEZNQCLSA-N 0 2 347.465 3.306 40 0 EGABLN COc1ccc2[nH]cc(CC[NH2+]c3ccc(N)cc3C(=O)[O-])c2c1 ZINC000408712856 457586764 /nfs/dbraw/zinc/58/67/64/457586764.db2.gz XCDJKBYERAFGFM-UHFFFAOYSA-N 0 2 325.368 3.112 40 0 EGABLN COc1ccc2[nH]cc(CCNc3ccc([NH3+])cc3C(=O)[O-])c2c1 ZINC000408712856 457586768 /nfs/dbraw/zinc/58/67/68/457586768.db2.gz XCDJKBYERAFGFM-UHFFFAOYSA-N 0 2 325.368 3.112 40 0 EGABLN O=C(Nc1ccccc1)c1cc2nn(-c3ccccc3)nc2cc1O ZINC000255188219 244046850 /nfs/dbraw/zinc/04/68/50/244046850.db2.gz JAEKWFKOPHUMNY-UHFFFAOYSA-N 0 2 330.347 3.378 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@@H+]2Cc2cccc(F)c2)n1 ZINC000257270823 244376010 /nfs/dbraw/zinc/37/60/10/244376010.db2.gz MVUIKIIBADUXGE-QGZVFWFLSA-N 0 2 343.402 3.278 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@H+]2Cc2cccc(F)c2)n1 ZINC000257270823 244376015 /nfs/dbraw/zinc/37/60/15/244376015.db2.gz MVUIKIIBADUXGE-QGZVFWFLSA-N 0 2 343.402 3.278 40 0 EGABLN O=C([O-])c1ccc(C[N@@H+]2CCCC[C@@H]2c2nnc3n2CCCC3)cc1 ZINC000263582302 304241498 /nfs/dbraw/zinc/24/14/98/304241498.db2.gz YJZAQZGYFSZWID-MRXNPFEDSA-N 0 2 340.427 3.040 40 0 EGABLN O=C([O-])c1ccc(C[N@H+]2CCCC[C@@H]2c2nnc3n2CCCC3)cc1 ZINC000263582302 304241501 /nfs/dbraw/zinc/24/15/01/304241501.db2.gz YJZAQZGYFSZWID-MRXNPFEDSA-N 0 2 340.427 3.040 40 0 EGABLN Cc1ccccc1Cn1ccc(NS(=O)(=O)c2ccc(F)cc2)n1 ZINC000002766985 452720968 /nfs/dbraw/zinc/72/09/68/452720968.db2.gz CWZDLFSYHKFFNQ-UHFFFAOYSA-N 0 2 345.399 3.180 40 0 EGABLN Cc1cc(C)n(Cc2cccc(NS(=O)(=O)c3cccs3)c2)n1 ZINC000014232842 453522543 /nfs/dbraw/zinc/52/25/43/453522543.db2.gz UGSKJSNERLBIFN-UHFFFAOYSA-N 0 2 347.465 3.411 40 0 EGABLN CC(C)=C[C@@H]1[C@H](C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1(C)C ZINC000025471372 453774880 /nfs/dbraw/zinc/77/48/80/453774880.db2.gz XTSTVDQMEPSUSJ-BXUZGUMPSA-N 0 2 345.468 3.181 40 0 EGABLN CCCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cn2)cc1 ZINC000041095718 453956550 /nfs/dbraw/zinc/95/65/50/453956550.db2.gz WIJWURPOHJXLEG-UHFFFAOYSA-N 0 2 326.805 3.325 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2cnccc2C)sc1Br ZINC000083910429 453961473 /nfs/dbraw/zinc/96/14/73/453961473.db2.gz HNQVWYLYWLURIR-UHFFFAOYSA-N 0 2 347.259 3.323 40 0 EGABLN CN(C)C(=O)Sc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000065519008 454582999 /nfs/dbraw/zinc/58/29/99/454582999.db2.gz FLORVDVFJYWXJL-UHFFFAOYSA-N 0 2 342.467 3.323 40 0 EGABLN CC[C@H](c1nnc(NS(=O)(=O)c2ccccc2)o1)c1ccccc1 ZINC000194957605 455905769 /nfs/dbraw/zinc/90/57/69/455905769.db2.gz CZIUWCGZXVIPPN-HNNXBMFYSA-N 0 2 343.408 3.412 40 0 EGABLN COC(=O)CCc1cc(Br)c(O)c(Br)c1 ZINC000032270475 212795921 /nfs/dbraw/zinc/79/59/21/212795921.db2.gz IBUFNGTUGHYRMP-UHFFFAOYSA-N 0 2 337.995 3.023 40 0 EGABLN O=C([O-])[C@@H](c1cccc(Cl)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000091690362 218048347 /nfs/dbraw/zinc/04/83/47/218048347.db2.gz YDIONSOKENMIHF-QGZVFWFLSA-N 0 2 348.805 3.427 40 0 EGABLN Cc1cccc(NC(=O)CSCc2nc(=O)c3sccc3[nH]2)c1 ZINC000009605131 211108023 /nfs/dbraw/zinc/10/80/23/211108023.db2.gz SVFOFMAYYWMSLY-UHFFFAOYSA-N 0 2 345.449 3.165 40 0 EGABLN CCCn1c2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1 ZINC000027923651 453821352 /nfs/dbraw/zinc/82/13/52/453821352.db2.gz ILKZWWIXPUGBKP-UHFFFAOYSA-N 0 2 345.424 3.256 40 0 EGABLN O=C(Nc1ccc(-c2nc(=O)o[nH]2)cc1)c1cc(Cl)ccc1F ZINC000060347169 454279212 /nfs/dbraw/zinc/27/92/12/454279212.db2.gz GMNYKZYGUSCRGC-UHFFFAOYSA-N 0 2 333.706 3.487 40 0 EGABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3cccs3)s2)cc1 ZINC000223110585 456053778 /nfs/dbraw/zinc/05/37/78/456053778.db2.gz QWZHBFBMLYCPGG-UHFFFAOYSA-N 0 2 337.451 3.376 40 0 EGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1Cl ZINC000223656913 456058216 /nfs/dbraw/zinc/05/82/16/456058216.db2.gz LKVVJTKLHKIOQZ-UHFFFAOYSA-N 0 2 345.829 3.379 40 0 EGABLN Cc1ccc(-c2nnc(NS(=O)(=O)Cc3ccccc3)s2)cc1 ZINC000225381657 456077777 /nfs/dbraw/zinc/07/77/77/456077777.db2.gz BIHSOSFAJFOCSF-UHFFFAOYSA-N 0 2 345.449 3.455 40 0 EGABLN CC(C)C[C@@H](C)n1nccc1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000078556693 217077770 /nfs/dbraw/zinc/07/77/70/217077770.db2.gz PZQMVJFZLRWCGX-CYBMUJFWSA-N 0 2 349.456 3.321 40 0 EGABLN CC(C)=C[C@@H]1[C@@H](C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C1(C)C ZINC000025471368 453774824 /nfs/dbraw/zinc/77/48/24/453774824.db2.gz XTSTVDQMEPSUSJ-RISCZKNCSA-N 0 2 345.468 3.181 40 0 EGABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CC[C@@H](c3ccn[nH]3)C2)o1 ZINC000257278394 455881703 /nfs/dbraw/zinc/88/17/03/455881703.db2.gz OCBRUDUXPVJHPG-CYBMUJFWSA-N 0 2 337.379 3.357 40 0 EGABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CC[C@@H](c3ccn[nH]3)C2)o1 ZINC000257278394 455881705 /nfs/dbraw/zinc/88/17/05/455881705.db2.gz OCBRUDUXPVJHPG-CYBMUJFWSA-N 0 2 337.379 3.357 40 0 EGABLN Cc1nc(NS(=O)(=O)c2cccc3ncccc32)cc(C2CC2)n1 ZINC000187758116 455948770 /nfs/dbraw/zinc/94/87/70/455948770.db2.gz MSMMRNUZFLSWGX-UHFFFAOYSA-N 0 2 340.408 3.011 40 0 EGABLN Cc1ccc(N[C@@H](c2ccncc2)c2c(O)[nH]c(=S)[nH]c2=O)cc1 ZINC000223813916 456061292 /nfs/dbraw/zinc/06/12/92/456061292.db2.gz CTCDMYCHXRIMBD-AWEZNQCLSA-N 0 2 340.408 3.043 40 0 EGABLN Cc1noc(C)c1CCc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100776267 219106794 /nfs/dbraw/zinc/10/67/94/219106794.db2.gz QDJQQSHWBWGJJL-UHFFFAOYSA-N 0 2 334.379 3.492 40 0 EGABLN O=C([O-])[C@H](c1cccc(Cl)c1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000091690359 218048450 /nfs/dbraw/zinc/04/84/50/218048450.db2.gz YDIONSOKENMIHF-KRWDZBQOSA-N 0 2 348.805 3.427 40 0 EGABLN Cc1cc(-c2c(O)c3ccccc3n(C)c2=O)nn1-c1ccccc1 ZINC000005578162 452887278 /nfs/dbraw/zinc/88/72/78/452887278.db2.gz PTWPSMSUJYKWPE-UHFFFAOYSA-N 0 2 331.375 3.405 40 0 EGABLN CCSc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000005924049 452910703 /nfs/dbraw/zinc/91/07/03/452910703.db2.gz FCKBYYGJKAULPU-UHFFFAOYSA-N 0 2 335.863 3.104 40 0 EGABLN CCc1ccc2nc(Nc3ncc(C(=O)OC)c(C)n3)nc(C)c2c1 ZINC000020634157 453667333 /nfs/dbraw/zinc/66/73/33/453667333.db2.gz GLFDMQDTBKJTRB-UHFFFAOYSA-N 0 2 337.383 3.129 40 0 EGABLN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1COc1ccccc1 ZINC000036624009 453928482 /nfs/dbraw/zinc/92/84/82/453928482.db2.gz FKABEQKCHXGMFY-WBVHZDCISA-N 0 2 345.420 3.062 40 0 EGABLN O=C(Cc1csc(Nc2ncccn2)n1)NCCC1=CCCCC1 ZINC000044227647 454092249 /nfs/dbraw/zinc/09/22/49/454092249.db2.gz BTFHGXUJENQXLH-UHFFFAOYSA-N 0 2 343.456 3.226 40 0 EGABLN O=S(=O)(Nc1nnc(-c2ccsc2)s1)c1ccccc1F ZINC000096471633 454360980 /nfs/dbraw/zinc/36/09/80/454360980.db2.gz VMYBQXWEKGYBTH-UHFFFAOYSA-N 0 2 341.414 3.207 40 0 EGABLN O=S(=O)(Nc1nnc(Cc2ccccc2Cl)o1)c1ccccc1 ZINC000194967480 455906410 /nfs/dbraw/zinc/90/64/10/455906410.db2.gz WARZRKIUQSVOTC-UHFFFAOYSA-N 0 2 349.799 3.115 40 0 EGABLN Cc1cccc(S(=O)(=O)Nc2ccnn2CC2CC2)c1Cl ZINC000195550484 455983950 /nfs/dbraw/zinc/98/39/50/455983950.db2.gz GRWZOUBQJXQPKT-UHFFFAOYSA-N 0 2 325.821 3.056 40 0 EGABLN CS(=O)(=O)Nc1nc(-c2sccc2Br)cs1 ZINC000195568215 455986269 /nfs/dbraw/zinc/98/62/69/455986269.db2.gz NUSYJBZWDBREHH-UHFFFAOYSA-N 0 2 339.261 3.006 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)Cc2ccc(C)cc2)s1 ZINC000225228496 456075562 /nfs/dbraw/zinc/07/55/62/456075562.db2.gz ILCARAKONZYALN-UHFFFAOYSA-N 0 2 343.499 3.291 40 0 EGABLN CCOC(=O)C(SC(=S)Nc1ccc(Cl)cc1)=C(C)O ZINC000106190339 1293047667 /nfs/dbraw/zinc/04/76/67/1293047667.db2.gz GTMOPADTVUVEPO-LLVKDONJSA-N 0 2 331.846 3.291 40 0 EGABLN CCn1c(C)cc(C(=O)CS(=O)(=O)Cc2ccc(C)cc2)c1C ZINC000040070211 213257770 /nfs/dbraw/zinc/25/77/70/213257770.db2.gz AFBXDIDHDXNAEK-UHFFFAOYSA-N 0 2 333.453 3.231 40 0 EGABLN CCn1c(C)cc(C(O)=CS(=O)(=O)Cc2ccc(C)cc2)c1C ZINC000040070211 213257774 /nfs/dbraw/zinc/25/77/74/213257774.db2.gz AFBXDIDHDXNAEK-UHFFFAOYSA-N 0 2 333.453 3.231 40 0 EGABLN O=C([O-])c1cccc(OCC[N@@H+]2CCc3c4ccccc4[nH]c3C2)c1 ZINC000515660314 312293457 /nfs/dbraw/zinc/29/34/57/312293457.db2.gz VXLNSCDTIVWRHR-UHFFFAOYSA-N 0 2 336.391 3.303 40 0 EGABLN O=C([O-])c1cccc(OCC[N@H+]2CCc3c4ccccc4[nH]c3C2)c1 ZINC000515660314 312293459 /nfs/dbraw/zinc/29/34/59/312293459.db2.gz VXLNSCDTIVWRHR-UHFFFAOYSA-N 0 2 336.391 3.303 40 0 EGABLN O=C([O-])[C@H]1CCCC[N@@H+]1Cc1ccc(C(=O)c2ccccc2)s1 ZINC000013120716 453447783 /nfs/dbraw/zinc/44/77/83/453447783.db2.gz OKNVBLOAUFZGRM-OAHLLOKOSA-N 0 2 329.421 3.418 40 0 EGABLN O=C([O-])[C@H]1CCCC[N@H+]1Cc1ccc(C(=O)c2ccccc2)s1 ZINC000013120716 453447791 /nfs/dbraw/zinc/44/77/91/453447791.db2.gz OKNVBLOAUFZGRM-OAHLLOKOSA-N 0 2 329.421 3.418 40 0 EGABLN C[C@H](NC(=O)CC1(C(=O)[O-])CCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000013467138 453464285 /nfs/dbraw/zinc/46/42/85/453464285.db2.gz NESGBTFSKHAZQV-AWEZNQCLSA-N 0 2 341.411 3.085 40 0 EGABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000032610261 453880192 /nfs/dbraw/zinc/88/01/92/453880192.db2.gz GZSVGSRCEVPNEO-UHFFFAOYSA-N 0 2 347.421 3.015 40 0 EGABLN COc1ccccc1NS(=O)(=O)c1cc2c(cc1OC)CCCC2 ZINC000223121628 456053665 /nfs/dbraw/zinc/05/36/65/456053665.db2.gz BQNKYXMXGCKPPM-UHFFFAOYSA-N 0 2 347.436 3.383 40 0 EGABLN CC1(C)C[N@H+](Cc2occc2C(=O)[O-])C[C@@H](COc2ccccc2)O1 ZINC000659796043 461415969 /nfs/dbraw/zinc/41/59/69/461415969.db2.gz ZUDOLWCQEOLFLV-HNNXBMFYSA-N 0 2 345.395 3.036 40 0 EGABLN CC1(C)C[N@@H+](Cc2occc2C(=O)[O-])C[C@@H](COc2ccccc2)O1 ZINC000659796043 461415980 /nfs/dbraw/zinc/41/59/80/461415980.db2.gz ZUDOLWCQEOLFLV-HNNXBMFYSA-N 0 2 345.395 3.036 40 0 EGABLN Cc1cnc(NS(=O)(=O)c2cccc(COC(C)C)c2)s1 ZINC000072265399 472641120 /nfs/dbraw/zinc/64/11/20/472641120.db2.gz HUTSCHKTZVAUON-UHFFFAOYSA-N 0 2 326.443 3.177 40 0 EGABLN O=C(Nn1c(=O)c2ccccc2nc1C1CCCCC1)c1ccco1 ZINC000035315282 213020386 /nfs/dbraw/zinc/02/03/86/213020386.db2.gz XXLVTXABUHUINS-UHFFFAOYSA-N 0 2 337.379 3.421 40 0 EGABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(C(C)=O)cc1 ZINC000022259083 212286772 /nfs/dbraw/zinc/28/67/72/212286772.db2.gz CQQDUWXHDIJUEN-UHFFFAOYSA-N 0 2 339.800 3.352 40 0 EGABLN Cc1ccc(CS(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1 ZINC000225805445 242044560 /nfs/dbraw/zinc/04/45/60/242044560.db2.gz DYXMUMGNBACSIO-UHFFFAOYSA-N 0 2 345.449 3.455 40 0 EGABLN C[C@@H]1CC[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)C[C@H]1C ZINC000253534613 244005568 /nfs/dbraw/zinc/00/55/68/244005568.db2.gz AJBRSCYKSZSTNA-UTUOFQBUSA-N 0 2 348.472 3.363 40 0 EGABLN O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1 ZINC000005344482 210444299 /nfs/dbraw/zinc/44/42/99/210444299.db2.gz AZDKBVUNPLWSRW-UHFFFAOYSA-N 0 2 328.846 3.476 40 0 EGABLN COc1ccc(C)cc1S(=O)(=O)Nc1nc2ccccc2s1 ZINC000028248258 453822884 /nfs/dbraw/zinc/82/28/84/453822884.db2.gz UTDQMQQATQVXLA-UHFFFAOYSA-N 0 2 334.422 3.414 40 0 EGABLN Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(Cc2ccccc2)n1 ZINC000032610522 453879878 /nfs/dbraw/zinc/87/98/78/453879878.db2.gz WJBJGEJCDYIQJS-UHFFFAOYSA-N 0 2 345.399 3.180 40 0 EGABLN COc1ccc2c(O)c(-c3ccc(OC)c(OC)c3)c(=O)oc2c1 ZINC000104185062 219357535 /nfs/dbraw/zinc/35/75/35/219357535.db2.gz HSSZUNBBDZRWAH-UHFFFAOYSA-N 0 2 328.320 3.191 40 0 EGABLN Cc1cc(N(C)Cc2ncc(-c3ccccc3C(=O)[O-])s2)nc[nH+]1 ZINC000257271939 244380256 /nfs/dbraw/zinc/38/02/56/244380256.db2.gz NAKDKZIAJNDEME-UHFFFAOYSA-N 0 2 340.408 3.243 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c3c(cccc31)CC2 ZINC000012508357 211394284 /nfs/dbraw/zinc/39/42/84/211394284.db2.gz BZTQYENLGNYHDL-UHFFFAOYSA-N 0 2 328.393 3.344 40 0 EGABLN CC1=NN(c2nc(C)cc(C)n2)C(=O)C1Cc1c[nH]c2ccccc12 ZINC000010382215 211169287 /nfs/dbraw/zinc/16/92/87/211169287.db2.gz DOCXKAIWZFNUAB-UHFFFAOYSA-N 0 2 333.395 3.365 40 0 EGABLN CC(C)CSc1nnc(NS(=O)(=O)Cc2ccccc2)s1 ZINC000222659292 456049319 /nfs/dbraw/zinc/04/93/19/456049319.db2.gz DZNWMGNHGLFNEN-UHFFFAOYSA-N 0 2 343.499 3.228 40 0 EGABLN CO[C@H](C)c1nc(CN(C)C(=O)c2cc(F)c(O)c(F)c2)cs1 ZINC000195563619 455986625 /nfs/dbraw/zinc/98/66/25/455986625.db2.gz PGCIMLLARQNGSI-MRVPVSSYSA-N 0 2 342.367 3.107 40 0 EGABLN Cc1ccc(CS(=O)(=O)Nc2nnc(SC(C)C)s2)cc1 ZINC000223749487 456059409 /nfs/dbraw/zinc/05/94/09/456059409.db2.gz RUBOROOGHAEHPL-UHFFFAOYSA-N 0 2 343.499 3.289 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)Cc2ccc(F)cc2)s1 ZINC000224975950 456070719 /nfs/dbraw/zinc/07/07/19/456070719.db2.gz CEUYAYHDPAFNHQ-UHFFFAOYSA-N 0 2 347.462 3.121 40 0 EGABLN O=C([O-])C[C@H](NC(=S)Nc1cc[nH+]cc1)c1cccc(Cl)c1 ZINC000225218258 456075243 /nfs/dbraw/zinc/07/52/43/456075243.db2.gz ANTZNPJJRITCCM-ZDUSSCGKSA-N 0 2 335.816 3.237 40 0 EGABLN Cc1ncc(C(=O)N=c2nc(-c3ccccc3)[nH]s2)c(C(C)C)n1 ZINC000390833055 302694486 /nfs/dbraw/zinc/69/44/86/302694486.db2.gz BGTLHVGPKBSERA-UHFFFAOYSA-N 0 2 339.424 3.101 40 0 EGABLN O=S(=O)(Nc1cccc2nsnc21)c1ccc(Cl)cc1 ZINC000001505200 452668582 /nfs/dbraw/zinc/66/85/82/452668582.db2.gz PXOHRDDBMBLMJQ-UHFFFAOYSA-N 0 2 325.802 3.146 40 0 EGABLN CC(C)(C)OC(=O)[C@@H]([NH3+])c1ccccc1-c1ccccc1C(=O)[O-] ZINC000085477410 454031677 /nfs/dbraw/zinc/03/16/77/454031677.db2.gz GAKZDSMKWOVOLE-INIZCTEOSA-N 0 2 327.380 3.393 40 0 EGABLN O=C(NCCC1=CCCCC1)c1csc(Nc2ncccn2)n1 ZINC000049032162 454529145 /nfs/dbraw/zinc/52/91/45/454529145.db2.gz LRRSVDBRDMXJDY-UHFFFAOYSA-N 0 2 329.429 3.297 40 0 EGABLN O=C([O-])c1ccccc1-c1ccc(C[N@@H+]2CC[C@H](c3ccn[nH]3)C2)o1 ZINC000257278395 455881778 /nfs/dbraw/zinc/88/17/78/455881778.db2.gz OCBRUDUXPVJHPG-ZDUSSCGKSA-N 0 2 337.379 3.357 40 0 EGABLN O=C([O-])c1ccccc1-c1ccc(C[N@H+]2CC[C@H](c3ccn[nH]3)C2)o1 ZINC000257278395 455881781 /nfs/dbraw/zinc/88/17/81/455881781.db2.gz OCBRUDUXPVJHPG-ZDUSSCGKSA-N 0 2 337.379 3.357 40 0 EGABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cc(C)ccc3n2)nc1C ZINC000020634110 202050899 /nfs/dbraw/zinc/05/08/99/202050899.db2.gz XENRIPDEZNDIOP-UHFFFAOYSA-N 0 2 337.383 3.184 40 0 EGABLN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(OC(C)C)c1 ZINC000223693166 241679996 /nfs/dbraw/zinc/67/99/96/241679996.db2.gz FBZSXPTXYYVZIN-UHFFFAOYSA-N 0 2 339.388 3.422 40 0 EGABLN Cc1ccc(C[N@@H+]2CCc3c(nc4cc(C(C)(C)C)[n-]n4c3=O)C2)o1 ZINC000072339309 203203511 /nfs/dbraw/zinc/20/35/11/203203511.db2.gz OFGYVESQJWHHDN-UHFFFAOYSA-N 0 2 340.427 3.192 40 0 EGABLN Cc1ccc(C[N@H+]2CCc3c(nc4cc(C(C)(C)C)[n-]n4c3=O)C2)o1 ZINC000072339309 203203514 /nfs/dbraw/zinc/20/35/14/203203514.db2.gz OFGYVESQJWHHDN-UHFFFAOYSA-N 0 2 340.427 3.192 40 0 EGABLN CCCOC(=O)c1ccc(NS(=O)(=O)c2ccc(F)s2)cc1 ZINC000225389497 205077179 /nfs/dbraw/zinc/07/71/79/205077179.db2.gz DQQWEDXXWASZFU-UHFFFAOYSA-N 0 2 343.401 3.255 40 0 EGABLN COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)cc2F)c1 ZINC000007056465 453025835 /nfs/dbraw/zinc/02/58/35/453025835.db2.gz PUWUZWAICLBNEK-UHFFFAOYSA-N 0 2 345.779 3.297 40 0 EGABLN [O-][n+]1ccc([C@H]2c3ccc(Cl)cc3CCc3cccnc32)c(O)c1 ZINC000077285637 454085668 /nfs/dbraw/zinc/08/56/68/454085668.db2.gz WRJFJPDPTSZYKP-GOSISDBHSA-N 0 2 338.794 3.353 40 0 in-vitro EGABLN Cc1ccccc1N1CC[NH+]([C@H](C(=O)[O-])c2ccc(F)cc2)CC1 ZINC000091690112 454458750 /nfs/dbraw/zinc/45/87/50/454458750.db2.gz DPTKXNIYKSBCFI-SFHVURJKSA-N 0 2 328.387 3.082 40 0 EGABLN CCCc1nn2c(nc(CSc3ccc(Cl)cc3)cc2=O)[nH]1 ZINC000101418955 454470364 /nfs/dbraw/zinc/47/03/64/454470364.db2.gz AWMUUVISHKTNSB-UHFFFAOYSA-N 0 2 334.832 3.316 40 0 EGABLN CCOC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1Cl ZINC000223656852 456058574 /nfs/dbraw/zinc/05/85/74/456058574.db2.gz VJOMKLGWCXRAQZ-UHFFFAOYSA-N 0 2 345.829 3.379 40 0 EGABLN Cc1ccc2nc(NS(=O)(=O)c3cnn(C(C)C)c3)sc2c1 ZINC000072239288 203184746 /nfs/dbraw/zinc/18/47/46/203184746.db2.gz HFSUDLNXAUHLSV-UHFFFAOYSA-N 0 2 336.442 3.183 40 0 EGABLN CCOc1ccc(NS(=O)(=O)c2ccc(C)s2)cc1OC ZINC000039969533 453945695 /nfs/dbraw/zinc/94/56/95/453945695.db2.gz MSWBQLGGMNHRIK-UHFFFAOYSA-N 0 2 327.427 3.265 40 0 EGABLN O=C(Nc1ccc2c(c1)CC(=O)N2)c1c(O)cc(Cl)cc1Cl ZINC000080028058 454521131 /nfs/dbraw/zinc/52/11/31/454521131.db2.gz VNJGGHPSJYYDCV-UHFFFAOYSA-N 0 2 337.162 3.446 40 0 EGABLN COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(C(=O)[O-])cs2)cc1OC ZINC000652385185 461166330 /nfs/dbraw/zinc/16/63/30/461166330.db2.gz KVQWUFCYYAIMDT-ZDUSSCGKSA-N 0 2 348.424 3.196 40 0 EGABLN COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(C(=O)[O-])cs2)cc1OC ZINC000652385185 461166334 /nfs/dbraw/zinc/16/63/34/461166334.db2.gz KVQWUFCYYAIMDT-ZDUSSCGKSA-N 0 2 348.424 3.196 40 0 EGABLN O=c1c(CC2CC2)c(O)[nH]c2cccc(I)c12 ZINC000685937419 550456459 /nfs/dbraw/zinc/45/64/59/550456459.db2.gz TYQLVFGBKPWION-UHFFFAOYSA-N 0 2 341.148 3.203 40 0 EGABLN Cc1ccc(NS(=O)(=O)c2cc(F)ccc2OC(C)C)c(C)n1 ZINC000903609764 1317710168 /nfs/dbraw/zinc/71/01/68/1317710168.db2.gz OITQGXLQJNFKCL-UHFFFAOYSA-N 0 2 338.404 3.426 40 0 EGABLN CC(C)N(C)c1ccccc1NS(=O)(=O)c1cnn(C2CCC2)c1 ZINC000903629308 1317713436 /nfs/dbraw/zinc/71/34/36/1317713436.db2.gz YXWUJBCMCDTVMO-UHFFFAOYSA-N 0 2 348.472 3.254 40 0 EGABLN CSc1sc(NS(=O)(=O)c2ccc3c(c2)COC3)nc1C ZINC000078556698 202397268 /nfs/dbraw/zinc/39/72/68/202397268.db2.gz XWVUMZHMHQPECC-UHFFFAOYSA-N 0 2 342.467 3.004 40 0 EGABLN Cc1cccc(O)c1NS(=O)(=O)c1ccc(Br)s1 ZINC000038052592 202389805 /nfs/dbraw/zinc/38/98/05/202389805.db2.gz ADSRKIUDNZRXSF-UHFFFAOYSA-N 0 2 348.243 3.325 40 0 EGABLN CCOC(=O)NC(=C(O)c1ccccc1)P(=O)(OCC)OCC ZINC000003124299 452744868 /nfs/dbraw/zinc/74/48/68/452744868.db2.gz NBMSNMLDJGHJBI-CQSZACIVSA-N 0 2 343.316 3.208 40 0 EGABLN O=S(=O)(Nc1cnn(Cc2ccccc2F)c1)c1ccc(F)cc1 ZINC000014229503 453522680 /nfs/dbraw/zinc/52/26/80/453522680.db2.gz ILWSNVJLWPJLKO-UHFFFAOYSA-N 0 2 349.362 3.010 40 0 EGABLN O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(F)cc1 ZINC000035670846 453923941 /nfs/dbraw/zinc/92/39/41/453923941.db2.gz CNDXSADMDQHPMN-UHFFFAOYSA-N 0 2 335.385 3.145 40 0 EGABLN O=S(=O)(Nc1ccc(Oc2ccccc2)cn1)c1cccnc1 ZINC000069678179 454132069 /nfs/dbraw/zinc/13/20/69/454132069.db2.gz KHZAQNNCXXLOJH-UHFFFAOYSA-N 0 2 327.365 3.070 40 0 EGABLN CN(C)C(=O)Sc1ccccc1NS(=O)(=O)c1cccs1 ZINC000057784964 454146428 /nfs/dbraw/zinc/14/64/28/454146428.db2.gz XGZFWVRCOVXWIF-UHFFFAOYSA-N 0 2 342.467 3.323 40 0 EGABLN C[C@@H](COCc1ccccc1)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000182883426 455184005 /nfs/dbraw/zinc/18/40/05/455184005.db2.gz GNUUBVOAYXJQBT-JTQLQIEISA-N 0 2 339.313 3.145 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Cc2ccncc2)cc1 ZINC000192706039 455673025 /nfs/dbraw/zinc/67/30/25/455673025.db2.gz OHGQSEFXQQHCRV-UHFFFAOYSA-N 0 2 343.408 3.078 40 0 EGABLN O=C(N=c1ccc(C2CC2)n[nH]1)NC1(c2c(F)cccc2F)CCC1 ZINC000626442123 460529324 /nfs/dbraw/zinc/52/93/24/460529324.db2.gz SJUCNWXFJVMTKP-UHFFFAOYSA-N 0 2 344.365 3.255 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2nc(C(C)(C)C)cs2)cn1 ZINC000072239160 463486888 /nfs/dbraw/zinc/48/68/88/463486888.db2.gz ABOKPQDBNRRNQC-UHFFFAOYSA-N 0 2 328.463 3.019 40 0 EGABLN COC(=O)c1c(C)nc(Nc2nc(C)c3cccc(C)c3n2)nc1C ZINC000020634125 202051131 /nfs/dbraw/zinc/05/11/31/202051131.db2.gz JPWUKCYWXSTSFW-UHFFFAOYSA-N 0 2 337.383 3.184 40 0 EGABLN O=C(N=c1ccc(C2CC2)n[nH]1)N[C@@H]1CCc2c1cccc2Cl ZINC000333063230 308848923 /nfs/dbraw/zinc/84/89/23/308848923.db2.gz BIKSDMXFTAIRDY-OAHLLOKOSA-N 0 2 328.803 3.238 40 0 EGABLN O=C(N=c1ccc(C2CC2)n[nH]1)N1CC[C@@H](Cc2ccc(F)cc2)C1 ZINC000333159577 308851450 /nfs/dbraw/zinc/85/14/50/308851450.db2.gz ICTHRQLTHPSSRT-AWEZNQCLSA-N 0 2 340.402 3.012 40 0 EGABLN Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2cccs2)n1 ZINC000031535136 453848841 /nfs/dbraw/zinc/84/88/41/453848841.db2.gz XDFIBYANTBJIBW-UHFFFAOYSA-N 0 2 333.438 3.351 40 0 EGABLN O=C([O-])C[C@@H](NC(=S)Nc1cc[nH+]cc1)c1ccc(Cl)cc1 ZINC000225218110 456076026 /nfs/dbraw/zinc/07/60/26/456076026.db2.gz VNPRONJVEGKJJR-CYBMUJFWSA-N 0 2 335.816 3.237 40 0 EGABLN Cc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1 ZINC000225277504 456077050 /nfs/dbraw/zinc/07/70/50/456077050.db2.gz SKPBDEWMFIDKBD-UHFFFAOYSA-N 0 2 343.499 3.395 40 0 EGABLN CC(C)Sc1nnc(NS(=O)(=O)Cc2ccc(F)cc2)s1 ZINC000225542546 456091781 /nfs/dbraw/zinc/09/17/81/456091781.db2.gz DXGLBJNARIOWQO-UHFFFAOYSA-N 0 2 347.462 3.120 40 0 EGABLN CC1(C)C[N@H+](Cc2occc2C(=O)[O-])C[C@H](COc2ccccc2)O1 ZINC000659796045 461416879 /nfs/dbraw/zinc/41/68/79/461416879.db2.gz ZUDOLWCQEOLFLV-OAHLLOKOSA-N 0 2 345.395 3.036 40 0 EGABLN CC1(C)C[N@@H+](Cc2occc2C(=O)[O-])C[C@H](COc2ccccc2)O1 ZINC000659796045 461416886 /nfs/dbraw/zinc/41/68/86/461416886.db2.gz ZUDOLWCQEOLFLV-OAHLLOKOSA-N 0 2 345.395 3.036 40 0 EGABLN CC(C)(C)OC(=O)[C@H]([NH3+])c1ccccc1-c1ccccc1C(=O)[O-] ZINC000085477408 517387095 /nfs/dbraw/zinc/38/70/95/517387095.db2.gz GAKZDSMKWOVOLE-MRXNPFEDSA-N 0 2 327.380 3.393 40 0 EGABLN O=S(=O)(Nc1ncccn1)c1cc(Cl)c(Cl)cc1Cl ZINC000005579612 1291031986 /nfs/dbraw/zinc/03/19/86/1291031986.db2.gz NPRAVPWVMCJZBZ-UHFFFAOYSA-N 0 2 338.603 3.238 40 0 EGABLN Cc1ccc(Nc2cc(N3CCC(C(=O)[O-])CC3)[nH+]c(C)n2)cc1 ZINC000217360461 241247203 /nfs/dbraw/zinc/24/72/03/241247203.db2.gz VZBCHYZBJCOSIO-UHFFFAOYSA-N 0 2 326.400 3.138 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2nc3ccc(F)cc3s2)cn1 ZINC000072239138 203184792 /nfs/dbraw/zinc/18/47/92/203184792.db2.gz SWFMSZSNCXXMLO-UHFFFAOYSA-N 0 2 340.405 3.014 40 0 EGABLN COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1OC(C)C ZINC000074934625 203297059 /nfs/dbraw/zinc/29/70/59/203297059.db2.gz UQOSPOVWVIKZSD-UHFFFAOYSA-N 0 2 339.388 3.422 40 0 EGABLN CCOc1ccc(OCC)c(CC2OC(c3ccccc3)=NC2=O)c1 ZINC000000042472 452496802 /nfs/dbraw/zinc/49/68/02/452496802.db2.gz QTBYLWSMHNGQKW-GOSISDBHSA-N 0 2 339.391 3.399 40 0 EGABLN CCOc1ccc(OCC)c(C[C@H]2OC(c3ccccc3)=NC2=O)c1 ZINC000000042472 452496807 /nfs/dbraw/zinc/49/68/07/452496807.db2.gz QTBYLWSMHNGQKW-GOSISDBHSA-N 0 2 339.391 3.399 40 0 EGABLN Cc1[nH+]c2ccc(C(F)(F)F)cc2n1CCCCS(=O)(=O)[O-] ZINC000050861072 454601013 /nfs/dbraw/zinc/60/10/13/454601013.db2.gz GNSFORWLEFLAAC-UHFFFAOYSA-N 0 2 336.335 3.032 40 0 EGABLN Cc1nc(N(C)Cc2ccc(-c3ccccc3C(=O)[O-])cn2)cc[nH+]1 ZINC000257321748 455891620 /nfs/dbraw/zinc/89/16/20/455891620.db2.gz WDBOEYMGWFUELT-UHFFFAOYSA-N 0 2 334.379 3.182 40 0 EGABLN COc1ccc(Cl)cc1CN(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000023731230 202108715 /nfs/dbraw/zinc/10/87/15/202108715.db2.gz MXFLJDRIBMTREJ-UHFFFAOYSA-N 0 2 349.843 3.279 40 0 EGABLN CC(C)C[C@H](C)n1nccc1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000078556694 202396918 /nfs/dbraw/zinc/39/69/18/202396918.db2.gz PZQMVJFZLRWCGX-ZDUSSCGKSA-N 0 2 349.456 3.321 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1C ZINC000072239100 203184771 /nfs/dbraw/zinc/18/47/71/203184771.db2.gz XRUDMZKCVRWKBB-UHFFFAOYSA-N 0 2 347.362 3.339 40 0 EGABLN CCCn1ccnc1C[N@@H+]1CCC[C@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072367205 203207480 /nfs/dbraw/zinc/20/74/80/203207480.db2.gz JRJRZZGZLZWCHC-KRWDZBQOSA-N 0 2 342.443 3.042 40 0 EGABLN CCCn1ccnc1C[N@H+]1CCC[C@H]1c1cccc(CCC(=O)[O-])n1 ZINC000072367205 203207484 /nfs/dbraw/zinc/20/74/84/203207484.db2.gz JRJRZZGZLZWCHC-KRWDZBQOSA-N 0 2 342.443 3.042 40 0 EGABLN Cc1cccc(CS(=O)(=O)Nc2nnc(SC(C)C)s2)c1 ZINC000223920277 456061586 /nfs/dbraw/zinc/06/15/86/456061586.db2.gz ZQBFKHVDJPSXDU-UHFFFAOYSA-N 0 2 343.499 3.289 40 0 EGABLN O=c1[nH]c(Nc2ccccc2Cl)nnc1Cc1ccc(F)cc1 ZINC000005154352 452840273 /nfs/dbraw/zinc/84/02/73/452840273.db2.gz AJPSPSPNVHDADN-UHFFFAOYSA-N 0 2 330.750 3.292 40 0 EGABLN Cc1nn(C)cc1S(=O)(=O)Nc1cccc(-c2ccc(F)cc2)c1 ZINC000012117117 453345788 /nfs/dbraw/zinc/34/57/88/453345788.db2.gz QJYRWRHYANEEIN-UHFFFAOYSA-N 0 2 345.399 3.335 40 0 EGABLN CCCc1nn2c(nc(C)c(Cc3cccc4ccccc43)c2=O)[nH]1 ZINC000017068330 453628339 /nfs/dbraw/zinc/62/83/39/453628339.db2.gz LYLIIZRMYOOJSE-UHFFFAOYSA-N 0 2 332.407 3.423 40 0 EGABLN COc1ccc(C)cc1S(=O)(=O)Nc1cnc2ccccc2c1 ZINC000045284946 454149687 /nfs/dbraw/zinc/14/96/87/454149687.db2.gz LCZNAJUFNQWFJH-UHFFFAOYSA-N 0 2 328.393 3.353 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)N[C@@H]3CCCC[C@H]3C)cc2[nH]c1=S ZINC000102173881 454495135 /nfs/dbraw/zinc/49/51/35/454495135.db2.gz XMGKCDMHQLYWBF-BXUZGUMPSA-N 0 2 345.468 3.014 40 0 EGABLN Cc1ccc(Nc2cc(N3CCC[C@@H](C(=O)[O-])C3)[nH+]c(C)n2)cc1 ZINC000217362625 241246490 /nfs/dbraw/zinc/24/64/90/241246490.db2.gz OVHMZGXAIOPQQA-CQSZACIVSA-N 0 2 326.400 3.138 40 0 EGABLN Cc1noc(-c2ccccc2)c1NS(=O)(=O)c1cnn(C(C)C)c1 ZINC000097380065 219020964 /nfs/dbraw/zinc/02/09/64/219020964.db2.gz XFSRJLTVCAQHCD-UHFFFAOYSA-N 0 2 346.412 3.228 40 0 EGABLN COc1ccc2nc(NS(=O)(=O)c3cccs3)sc2c1 ZINC000008864720 453235817 /nfs/dbraw/zinc/23/58/17/453235817.db2.gz OCBVVWKVVYMJKB-UHFFFAOYSA-N 0 2 326.424 3.167 40 0 EGABLN COc1ccc(OCc2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)o2)cc1 ZINC000028576244 212626887 /nfs/dbraw/zinc/62/68/87/212626887.db2.gz ZCCXMIYTJFGBGU-OKILXGFUSA-N 0 2 345.395 3.117 40 0 EGABLN CC(=O)OCCc1c(C)nc2c(-c3ccc(Cl)cc3)c[nH]n2c1=O ZINC000238901744 242951198 /nfs/dbraw/zinc/95/11/98/242951198.db2.gz MJVXKJHSSQBHDV-UHFFFAOYSA-N 0 2 345.786 3.169 40 0 EGABLN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(F)cc1F ZINC000007402523 453071396 /nfs/dbraw/zinc/07/13/96/453071396.db2.gz PGGPEVDTHIPDLF-UHFFFAOYSA-N 0 2 333.743 3.428 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2ccc(F)c(Cl)c2)c1C ZINC000028577561 453823856 /nfs/dbraw/zinc/82/38/56/453823856.db2.gz SBSLPKXPFPFMEX-UHFFFAOYSA-N 0 2 331.800 3.113 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)NC3CCCCCC3)cc2[nH]c1=S ZINC000102167489 454495595 /nfs/dbraw/zinc/49/55/95/454495595.db2.gz RKYMRNQWWULALZ-UHFFFAOYSA-N 0 2 345.468 3.158 40 0 EGABLN O=C([O-])C[C@@H](NC(=S)Nc1cc[nH+]cc1)c1cccc(Cl)c1 ZINC000225218218 456075772 /nfs/dbraw/zinc/07/57/72/456075772.db2.gz ANTZNPJJRITCCM-CYBMUJFWSA-N 0 2 335.816 3.237 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2nnc(SC(C)C)s2)ccc1F ZINC000225610951 456098140 /nfs/dbraw/zinc/09/81/40/456098140.db2.gz JYVIHVOWOMXXQQ-UHFFFAOYSA-N 0 2 347.462 3.287 40 0 EGABLN Cc1cc(F)c(S(=O)(=O)Nc2ccccc2)cc1NC(=O)C1CC1 ZINC000390835436 457448052 /nfs/dbraw/zinc/44/80/52/457448052.db2.gz NSYXQYZISNPEJP-UHFFFAOYSA-N 0 2 348.399 3.283 40 0 EGABLN COc1ccc(F)cc1S(=O)(=O)Nc1cc(-c2ccccc2)n[nH]1 ZINC000408713381 457586803 /nfs/dbraw/zinc/58/68/03/457586803.db2.gz VTZCFCYSSQCEIJ-UHFFFAOYSA-N 0 2 347.371 3.025 40 0 EGABLN Cc1sc(Br)cc1S(=O)(=O)Nc1ccccn1 ZINC000094870515 463063529 /nfs/dbraw/zinc/06/35/29/463063529.db2.gz QYOPDORKEZSJKM-UHFFFAOYSA-N 0 2 333.232 3.015 40 0 EGABLN Cc1c(Cl)cccc1NS(=O)(=O)c1cnn(-c2ccccn2)c1 ZINC000072238967 216077628 /nfs/dbraw/zinc/07/76/28/216077628.db2.gz GOFKPRSRECIIRA-UHFFFAOYSA-N 0 2 348.815 3.030 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)n1 ZINC000257280989 455881242 /nfs/dbraw/zinc/88/12/42/455881242.db2.gz ONFFZCHHFHPALN-QGZVFWFLSA-N 0 2 343.402 3.278 40 0 EGABLN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@H+]2Cc2ccc(F)cc2)n1 ZINC000257280989 455881248 /nfs/dbraw/zinc/88/12/48/455881248.db2.gz ONFFZCHHFHPALN-QGZVFWFLSA-N 0 2 343.402 3.278 40 0 EGABLN CC(C)n1ccnc1C[N@@H+]1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000257293708 455885652 /nfs/dbraw/zinc/88/56/52/455885652.db2.gz QQVLLAXABAKEDM-QGZVFWFLSA-N 0 2 342.443 3.213 40 0 EGABLN CC(C)n1ccnc1C[N@H+]1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000257293708 455885656 /nfs/dbraw/zinc/88/56/56/455885656.db2.gz QQVLLAXABAKEDM-QGZVFWFLSA-N 0 2 342.443 3.213 40 0 EGABLN COc1ccc(C)cc1S(=O)(=O)Nc1cc(-c2ccccc2)n[nH]1 ZINC000408713166 457586727 /nfs/dbraw/zinc/58/67/27/457586727.db2.gz MLWYIHHSUOPJRS-UHFFFAOYSA-N 0 2 343.408 3.195 40 0 EGABLN O=S(=O)(Nc1ccc(-n2cc(Cl)cn2)cc1)c1cccs1 ZINC000028220242 1291302702 /nfs/dbraw/zinc/30/27/02/1291302702.db2.gz QTIUFFXFPWEEMI-UHFFFAOYSA-N 0 2 339.829 3.388 40 0 EGABLN CC[C@H](C)n1nccc1NS(=O)(=O)c1c(C)nn(C(C)C)c1C ZINC000079361328 217215785 /nfs/dbraw/zinc/21/57/85/217215785.db2.gz YANRZWMBUFNFNK-NSHDSACASA-N 0 2 339.465 3.049 40 0 EGABLN CC(C)c1c(O)nc(SCCOc2ccc(Cl)cc2)[nH]c1=O ZINC000013571031 453473036 /nfs/dbraw/zinc/47/30/36/453473036.db2.gz KWTDLMKQHVTCPN-UHFFFAOYSA-N 0 2 340.832 3.423 40 0 EGABLN CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])ccc2O)C(=O)N1C(C)C ZINC000006324846 452934968 /nfs/dbraw/zinc/93/49/68/452934968.db2.gz BDSOHGSUTPMBNF-MFQPIFHCSA-N 0 2 349.412 3.390 40 0 EGABLN Cc1ccc(Cl)cc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000008558372 453215298 /nfs/dbraw/zinc/21/52/98/453215298.db2.gz RCJWHSTXFJZSFN-UHFFFAOYSA-N 0 2 326.787 3.461 40 0 EGABLN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S1 ZINC000012688078 453390219 /nfs/dbraw/zinc/39/02/19/453390219.db2.gz KNXMTQFEVFTEGR-GFCCVEGCSA-N 0 2 339.848 3.008 40 0 EGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccccc2Cl)S1 ZINC000012688078 453390225 /nfs/dbraw/zinc/39/02/25/453390225.db2.gz KNXMTQFEVFTEGR-GFCCVEGCSA-N 0 2 339.848 3.008 40 0 EGABLN Cc1cc(NS(=O)(=O)c2ccc(C)cc2)n(Cc2ccccc2)n1 ZINC000032610524 453879941 /nfs/dbraw/zinc/87/99/41/453879941.db2.gz INODTTYPVOYPRN-UHFFFAOYSA-N 0 2 341.436 3.349 40 0 EGABLN COc1ccc([C@H]2CCC[N@@H+]2Cc2nc(C(=O)[O-])cs2)c(OC)c1 ZINC000652380634 461166629 /nfs/dbraw/zinc/16/66/29/461166629.db2.gz CIMCBPPNBONEQH-CQSZACIVSA-N 0 2 348.424 3.196 40 0 EGABLN COc1ccc([C@H]2CCC[N@H+]2Cc2nc(C(=O)[O-])cs2)c(OC)c1 ZINC000652380634 461166637 /nfs/dbraw/zinc/16/66/37/461166637.db2.gz CIMCBPPNBONEQH-CQSZACIVSA-N 0 2 348.424 3.196 40 0 EGABLN O=C([O-])CCCc1[nH]c2ccc(N(CCCl)CCCl)cc2[nH+]1 ZINC000143987927 1293864374 /nfs/dbraw/zinc/86/43/74/1293864374.db2.gz BPZIKXXNXMYQPN-UHFFFAOYSA-N 0 2 344.242 3.254 40 0 EGABLN Cc1nc(C)n([C@@H](C)Cc2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)n1 ZINC000100776270 219106461 /nfs/dbraw/zinc/10/64/61/219106461.db2.gz CKPHYIUTPIJLAD-LBPRGKRZSA-N 0 2 348.410 3.114 40 0 EGABLN Cc1nc(C)n([C@H](C)Cc2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)n1 ZINC000100776271 219106786 /nfs/dbraw/zinc/10/67/86/219106786.db2.gz CKPHYIUTPIJLAD-GFCCVEGCSA-N 0 2 348.410 3.114 40 0 EGABLN COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1C ZINC000066246872 215026533 /nfs/dbraw/zinc/02/65/33/215026533.db2.gz QHKLRFSIZOHROJ-UHFFFAOYSA-N 0 2 334.422 3.414 40 0 EGABLN CC(=O)c1cc(Cc2cc(C(C)=O)c(O)c(C)c2O)c(O)c(C)c1O ZINC000003843495 210078758 /nfs/dbraw/zinc/07/87/58/210078758.db2.gz DKSDWTMOXHMVPP-UHFFFAOYSA-N 0 2 344.363 3.122 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)Nc3cccc(F)c3)cc2[nH]c1=S ZINC000102751950 219227342 /nfs/dbraw/zinc/22/73/42/219227342.db2.gz OFQOMZXQOQLNTD-UHFFFAOYSA-N 0 2 343.383 3.097 40 0 EGABLN CC(=O)c1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1 ZINC000035670896 213045499 /nfs/dbraw/zinc/04/54/99/213045499.db2.gz NLHIHJDDPXYSKC-UHFFFAOYSA-N 0 2 332.406 3.300 40 0 EGABLN COC(=O)c1sccc1NS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000007230205 210771368 /nfs/dbraw/zinc/77/13/68/210771368.db2.gz PIEXPQBLRYGJOB-UHFFFAOYSA-N 0 2 349.792 3.128 40 0 EGABLN Cc1occc1-c1nnc(NS(=O)(=O)c2ccc(Cl)cc2)o1 ZINC000097103165 323215084 /nfs/dbraw/zinc/21/50/84/323215084.db2.gz JFZXHZSXCYBETP-UHFFFAOYSA-N 0 2 339.760 3.092 40 0 EGABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccco1 ZINC000000569137 452625502 /nfs/dbraw/zinc/62/55/02/452625502.db2.gz LNAOYPLVLBRGJO-UHFFFAOYSA-N 0 2 331.180 3.419 40 0 EGABLN Cc1cccc(Nc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)c1 ZINC000008559068 453215436 /nfs/dbraw/zinc/21/54/36/453215436.db2.gz NYPDBRVJBNRHTL-UHFFFAOYSA-N 0 2 326.787 3.461 40 0 EGABLN Cc1nc(NS(=O)(=O)c2cc(Cl)ccc2Cl)sc1C ZINC000027757007 453820360 /nfs/dbraw/zinc/82/03/60/453820360.db2.gz IAHFOQDSTPIEMI-UHFFFAOYSA-N 0 2 337.253 3.289 40 0 EGABLN O=S(=O)(Nc1cnn(Cc2cccc(Cl)c2)c1)c1ccccc1 ZINC000032611446 453880059 /nfs/dbraw/zinc/88/00/59/453880059.db2.gz UEQAOJVVRLCHSZ-UHFFFAOYSA-N 0 2 347.827 3.386 40 0 EGABLN CCOc1cc(C)c(Cl)cc1S(=O)(=O)Nc1ccccn1 ZINC000004913655 210321572 /nfs/dbraw/zinc/32/15/72/210321572.db2.gz RDLKSLBTOPDXBL-UHFFFAOYSA-N 0 2 326.805 3.243 40 0 EGABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1nc(C)cs1 ZINC000223258291 456055224 /nfs/dbraw/zinc/05/52/24/456055224.db2.gz MUWPKIIVKGUCPV-UHFFFAOYSA-N 0 2 332.834 3.304 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2nnc(-c3ccoc3C)o2)sc1C ZINC000153811691 323221180 /nfs/dbraw/zinc/22/11/80/323221180.db2.gz HURBQUGXXKNEBT-UHFFFAOYSA-N 0 2 339.398 3.117 40 0 EGABLN CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013677925 453480116 /nfs/dbraw/zinc/48/01/16/453480116.db2.gz HUCCVNCAQLIANB-UHFFFAOYSA-N 0 2 338.454 3.077 40 0 EGABLN CCOC(=O)c1cccc(NS(=O)(=O)c2ccc(C)s2)c1 ZINC000028808690 453824789 /nfs/dbraw/zinc/82/47/89/453824789.db2.gz ATOCQDODOOXONH-UHFFFAOYSA-N 0 2 325.411 3.034 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2ccccc2C(C)C)c1F ZINC000252481750 455808216 /nfs/dbraw/zinc/80/82/16/455808216.db2.gz CRGVQTOLBBNUJZ-UHFFFAOYSA-N 0 2 325.409 3.275 40 0 EGABLN Cc1ccccc1CS(=O)(=O)Nc1nnc(-c2ccccc2)s1 ZINC000225350060 456078367 /nfs/dbraw/zinc/07/83/67/456078367.db2.gz JVPXOTVIHIWEDV-UHFFFAOYSA-N 0 2 345.449 3.455 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)cc3)cc2[nH]c1=S ZINC000011594996 211223248 /nfs/dbraw/zinc/22/32/48/211223248.db2.gz BMRHSWBKHFLCLP-UHFFFAOYSA-N 0 2 343.383 3.097 40 0 EGABLN Cc1cc2sc(NS(=O)(=O)Cc3ccccc3)nc2c(C)c1 ZINC000032610965 453880166 /nfs/dbraw/zinc/88/01/66/453880166.db2.gz LHDLMZHBWSVPIH-UHFFFAOYSA-N 0 2 332.450 3.277 40 0 EGABLN Cc1cc(C)nc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)n1 ZINC000127206684 454945397 /nfs/dbraw/zinc/94/53/97/454945397.db2.gz AYHUYLFDMPXCCJ-UHFFFAOYSA-N 0 2 345.346 3.054 40 0 EGABLN CO[C@@H](C)c1nc(CN(C)C(=O)c2cc(F)c(O)c(F)c2)cs1 ZINC000195563618 455986254 /nfs/dbraw/zinc/98/62/54/455986254.db2.gz PGCIMLLARQNGSI-QMMMGPOBSA-N 0 2 342.367 3.107 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)c2ccc(F)c(C)c2)s1 ZINC000225610990 456098885 /nfs/dbraw/zinc/09/88/85/456098885.db2.gz YSAFSYDLJIVJRP-UHFFFAOYSA-N 0 2 347.462 3.289 40 0 EGABLN CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c(=O)c1=O ZINC000100375729 219097697 /nfs/dbraw/zinc/09/76/97/219097697.db2.gz QGSGBBMKWJGCIE-UHFFFAOYSA-N 0 2 336.391 3.037 40 0 in-man EGABLN CCCCCn1c(=O)c2ccc(C(=O)N3CCCC3)cc2[nH]c1=S ZINC000003630041 210069163 /nfs/dbraw/zinc/06/91/63/210069163.db2.gz DQJWRXURPKANMB-UHFFFAOYSA-N 0 2 345.468 3.111 40 0 EGABLN O=C([O-])[C@H](c1ccc(F)cc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000091690097 218047612 /nfs/dbraw/zinc/04/76/12/218047612.db2.gz IKMUCFKWEOEHOG-KRWDZBQOSA-N 0 2 348.805 3.427 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1C ZINC000028577428 453823933 /nfs/dbraw/zinc/82/39/33/453823933.db2.gz DEBNIGFOYZORTM-UHFFFAOYSA-N 0 2 327.837 3.282 40 0 EGABLN Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(-c2ccc(F)cc2)n1 ZINC000028577163 453823968 /nfs/dbraw/zinc/82/39/68/453823968.db2.gz JKBJOVKUMBDLOJ-UHFFFAOYSA-N 0 2 349.362 3.260 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2c(C)cccc2C)c1 ZINC000063147542 454395642 /nfs/dbraw/zinc/39/56/42/454395642.db2.gz VESKSCLDPLBCOG-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)c(C)c1 ZINC000223656532 456058658 /nfs/dbraw/zinc/05/86/58/456058658.db2.gz DECXFUDWHKYLNS-UHFFFAOYSA-N 0 2 325.411 3.034 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)c2cc(C)ccc2C)s1 ZINC000224243657 456065091 /nfs/dbraw/zinc/06/50/91/456065091.db2.gz QMMXPXZRDAVWEH-UHFFFAOYSA-N 0 2 343.499 3.458 40 0 EGABLN CC1(C)CO[C@@H](c2cccc(F)c2)C[N@@H+]1Cc1cc(C(=O)[O-])co1 ZINC000656764513 461877738 /nfs/dbraw/zinc/87/77/38/461877738.db2.gz BUPJNSYUKQWZRW-MRXNPFEDSA-N 0 2 333.359 3.469 40 0 EGABLN CC1(C)CO[C@@H](c2cccc(F)c2)C[N@H+]1Cc1cc(C(=O)[O-])co1 ZINC000656764513 461877745 /nfs/dbraw/zinc/87/77/45/461877745.db2.gz BUPJNSYUKQWZRW-MRXNPFEDSA-N 0 2 333.359 3.469 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2nc(C(C)(C)C)cs2)c1C ZINC000072239061 463486767 /nfs/dbraw/zinc/48/67/67/463486767.db2.gz PPVVWGCJTGPCJW-UHFFFAOYSA-N 0 2 342.490 3.075 40 0 EGABLN CCc1csc(NS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)n1 ZINC000096409749 473387443 /nfs/dbraw/zinc/38/74/43/473387443.db2.gz LNSKYCZKHUCVOM-UHFFFAOYSA-N 0 2 349.437 3.470 40 0 EGABLN CSCc1cccc(S(=O)(=O)Nc2nc(C)c(C)s2)c1 ZINC000072240327 472638519 /nfs/dbraw/zinc/63/85/19/472638519.db2.gz JMCVYKYRGRHPCZ-UHFFFAOYSA-N 0 2 328.484 3.424 40 0 EGABLN CC(=O)NC[C@H]1CC[C@H](c2ccnc(Nc3nccs3)n2)CC1 ZINC000100707367 219104779 /nfs/dbraw/zinc/10/47/79/219104779.db2.gz FGPXEEXWALUPLG-BETUJISGSA-N 0 2 331.445 3.087 40 0 EGABLN O=C([O-])[C@@H](c1ccc(F)cc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000091690098 218048421 /nfs/dbraw/zinc/04/84/21/218048421.db2.gz IKMUCFKWEOEHOG-QGZVFWFLSA-N 0 2 348.805 3.427 40 0 EGABLN CCOCCC1(C(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)CCCC1 ZINC000095418447 218358860 /nfs/dbraw/zinc/35/88/60/218358860.db2.gz GOHZBIRKHALQEP-UHFFFAOYSA-N 0 2 345.399 3.368 40 0 EGABLN COc1cc2c(cc1OC)C(Cc1ccc(OC(=O)O)cc1)=NCC2 ZINC000005004221 210359426 /nfs/dbraw/zinc/35/94/26/210359426.db2.gz IUZQOFRGQZXFTD-UHFFFAOYSA-N 0 2 341.363 3.349 40 0 EGABLN CCc1ccc(Nc2nnc(Cc3ccc(OC)cc3)c(=O)[nH]2)cc1 ZINC000016777061 453621657 /nfs/dbraw/zinc/62/16/57/453621657.db2.gz YPEPAGCQXFGFKM-UHFFFAOYSA-N 0 2 336.395 3.483 40 0 EGABLN COC(=O)c1cnc(Nc2nc(C)c3cc(C)c(C)cc3n2)nc1C ZINC000020634146 453667285 /nfs/dbraw/zinc/66/72/85/453667285.db2.gz HAECXAQWVVNZBL-UHFFFAOYSA-N 0 2 337.383 3.184 40 0 EGABLN CCc1nnc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)s1 ZINC000028248432 453822809 /nfs/dbraw/zinc/82/28/09/453822809.db2.gz VPNMKZRBAWKEPB-UHFFFAOYSA-N 0 2 325.459 3.199 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(C)c2C)c1 ZINC000063146454 454395476 /nfs/dbraw/zinc/39/54/76/454395476.db2.gz FCJSFFFXWIIAKE-UHFFFAOYSA-N 0 2 337.372 3.030 40 0 EGABLN CC(C)c1nnc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)o1 ZINC000097103180 454407656 /nfs/dbraw/zinc/40/76/56/454407656.db2.gz NZEPZXVRJZCOHO-UHFFFAOYSA-N 0 2 336.200 3.301 40 0 EGABLN CCN(Cc1cccc(NC(=O)c2cc(F)c(O)c(F)c2)c1)C(C)=O ZINC000195563587 455986550 /nfs/dbraw/zinc/98/65/50/455986550.db2.gz XMSNIBKLVCHTLV-UHFFFAOYSA-N 0 2 348.349 3.291 40 0 EGABLN O=C(N=c1ccc(C2CC2)n[nH]1)N[C@H]1CCc2c1cccc2Cl ZINC000333063227 456154665 /nfs/dbraw/zinc/15/46/65/456154665.db2.gz BIKSDMXFTAIRDY-HNNXBMFYSA-N 0 2 328.803 3.238 40 0 EGABLN COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000096305736 473373692 /nfs/dbraw/zinc/37/36/92/473373692.db2.gz KVYNNBNGKSIVLL-UHFFFAOYSA-N 0 2 334.441 3.497 40 0 EGABLN O=S(=O)(Nc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1 ZINC000004712427 210256147 /nfs/dbraw/zinc/25/61/47/210256147.db2.gz PSJRCZPVWNSVKW-UHFFFAOYSA-N 0 2 335.772 3.191 40 0 EGABLN Cc1ccc(N2CC[NH+]([C@H](C(=O)[O-])c3cccc(F)c3)CC2)cc1C ZINC000091690147 218047766 /nfs/dbraw/zinc/04/77/66/218047766.db2.gz BNXPVJYZHPBCPB-IBGZPJMESA-N 0 2 342.414 3.390 40 0 EGABLN Cc1c(Cl)cccc1S(=O)(=O)Nc1nnc(-c2ccco2)o1 ZINC000153784461 323221164 /nfs/dbraw/zinc/22/11/64/323221164.db2.gz ABUDVZNPHIDOMX-UHFFFAOYSA-N 0 2 339.760 3.092 40 0 EGABLN CCOc1ccc(OCC)c(CC2OC(c3ccccc3)=NC2=O)c1 ZINC000000042471 452495291 /nfs/dbraw/zinc/49/52/91/452495291.db2.gz QTBYLWSMHNGQKW-SFHVURJKSA-N 0 2 339.391 3.399 40 0 EGABLN CCOc1ccc(OCC)c(C[C@@H]2OC(c3ccccc3)=NC2=O)c1 ZINC000000042471 452495303 /nfs/dbraw/zinc/49/53/03/452495303.db2.gz QTBYLWSMHNGQKW-SFHVURJKSA-N 0 2 339.391 3.399 40 0 EGABLN O=C([O-])[C@@H]1CCCC[N@@H+]1Cc1ccc(C(=O)c2ccccc2)s1 ZINC000013120715 453446379 /nfs/dbraw/zinc/44/63/79/453446379.db2.gz OKNVBLOAUFZGRM-HNNXBMFYSA-N 0 2 329.421 3.418 40 0 EGABLN O=C([O-])[C@@H]1CCCC[N@H+]1Cc1ccc(C(=O)c2ccccc2)s1 ZINC000013120715 453446386 /nfs/dbraw/zinc/44/63/86/453446386.db2.gz OKNVBLOAUFZGRM-HNNXBMFYSA-N 0 2 329.421 3.418 40 0 EGABLN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccccc1 ZINC000036624004 453928605 /nfs/dbraw/zinc/92/86/05/453928605.db2.gz FKABEQKCHXGMFY-DOTOQJQBSA-N 0 2 345.420 3.062 40 0 EGABLN CC(C)c1nn(C)cc1NS(=O)(=O)c1c(Cl)ccc(F)c1F ZINC000252491713 455812214 /nfs/dbraw/zinc/81/22/14/455812214.db2.gz LRIHJBWOOVYHDH-UHFFFAOYSA-N 0 2 349.790 3.276 40 0 EGABLN O=S(=O)(Nc1nnc(CCCc2cccs2)o1)c1ccccc1 ZINC000194931235 455902351 /nfs/dbraw/zinc/90/23/51/455902351.db2.gz KOVQURNKQRUSER-UHFFFAOYSA-N 0 2 349.437 3.107 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)c2ccc(C)cc2)s1 ZINC000223078554 456054030 /nfs/dbraw/zinc/05/40/30/456054030.db2.gz ARZSUSLJIUGCPR-UHFFFAOYSA-N 0 2 329.472 3.149 40 0 EGABLN CCSc1nnc(NS(=O)(=O)Cc2cccc(Cl)c2)s1 ZINC000224948916 456070993 /nfs/dbraw/zinc/07/09/93/456070993.db2.gz MYSAFOUCDPDSOD-UHFFFAOYSA-N 0 2 349.890 3.245 40 0 EGABLN O=S(=O)(Cc1ccc(F)cc1)Nc1nnc(-c2ccccc2)s1 ZINC000224973140 456071266 /nfs/dbraw/zinc/07/12/66/456071266.db2.gz LRRJXSMFJBPKDQ-UHFFFAOYSA-N 0 2 349.412 3.286 40 0 EGABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@H](C)CC4=O)nc12 ZINC000008570140 453215707 /nfs/dbraw/zinc/21/57/07/453215707.db2.gz VKCXBUKRLUXXIV-JTQLQIEISA-N 0 2 349.394 3.245 40 0 EGABLN CCCc1nnc(NS(=O)(=O)c2ccc3c(c2)CCCC3)s1 ZINC000028248812 453822778 /nfs/dbraw/zinc/82/27/78/453822778.db2.gz LAYBZOUXJWYOJI-UHFFFAOYSA-N 0 2 337.470 3.170 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000223655982 456059076 /nfs/dbraw/zinc/05/90/76/456059076.db2.gz PJGCEWNEABRGAF-UHFFFAOYSA-N 0 2 349.890 3.494 40 0 EGABLN O=S(=O)(Nc1cccc(Br)c1)c1ccc(F)s1 ZINC000225389262 456078512 /nfs/dbraw/zinc/07/85/12/456078512.db2.gz FXABAKKFCCALPZ-UHFFFAOYSA-N 0 2 336.207 3.451 40 0 EGABLN O=C([O-])c1ccc[nH+]c1N1CCC(OCc2ccc(F)cc2)CC1 ZINC000629766681 460915243 /nfs/dbraw/zinc/91/52/43/460915243.db2.gz DAZPUHAPWXGIBA-UHFFFAOYSA-N 0 2 330.359 3.105 40 0 EGABLN CCOc1ccc(S(=O)(=O)Nc2nc(C)cs2)cc1Cl ZINC000074935401 473099538 /nfs/dbraw/zinc/09/95/38/473099538.db2.gz NBOFDQHGGXBDFW-UHFFFAOYSA-N 0 2 332.834 3.304 40 0 EGABLN CCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000009116103 211042693 /nfs/dbraw/zinc/04/26/93/211042693.db2.gz VXBXSFFYNQLJET-UHFFFAOYSA-N 0 2 342.424 3.171 40 0 EGABLN O=c1[nH]c(Nc2ccccc2F)nnc1Cc1ccc(Cl)cc1 ZINC000006723866 210690940 /nfs/dbraw/zinc/69/09/40/210690940.db2.gz PQNOOYXGOMONGX-UHFFFAOYSA-N 0 2 330.750 3.292 40 0 EGABLN Cc1sc(Br)cc1S(=O)(=O)Nc1nccs1 ZINC000088288743 454097755 /nfs/dbraw/zinc/09/77/55/454097755.db2.gz MBBHORWYAHVYFE-UHFFFAOYSA-N 0 2 339.261 3.076 40 0 EGABLN CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002029747 452683524 /nfs/dbraw/zinc/68/35/24/452683524.db2.gz IXJBEKLDFFNZBP-UHFFFAOYSA-N 0 2 339.442 3.073 40 0 EGABLN CC(C)/N=C1\S/C(=C/c2cccc([N+](=O)[O-])c2O)C(=O)N1C(C)C ZINC000006325019 452935612 /nfs/dbraw/zinc/93/56/12/452935612.db2.gz RRWQEEOFORDACS-NINYVLCNSA-N 0 2 349.412 3.390 40 0 EGABLN Cc1nnc(SCc2cc(=O)n(-c3nc4ccccc4o3)[nH]2)s1 ZINC000014607835 453540168 /nfs/dbraw/zinc/54/01/68/453540168.db2.gz DUPAVBKKUIIKNU-UHFFFAOYSA-N 0 2 345.409 3.171 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cccc3ccccc32)c1C ZINC000028577350 453823904 /nfs/dbraw/zinc/82/39/04/453823904.db2.gz NWCVYFOQAIBHHQ-UHFFFAOYSA-N 0 2 329.425 3.474 40 0 EGABLN COc1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1COc1ccccc1 ZINC000036624006 453928855 /nfs/dbraw/zinc/92/88/55/453928855.db2.gz FKABEQKCHXGMFY-RDJZCZTQSA-N 0 2 345.420 3.062 40 0 EGABLN O=C([O-])[C@@H](c1ccsc1)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000095864974 454232284 /nfs/dbraw/zinc/23/22/84/454232284.db2.gz YXSRJABCWQKIMY-OAHLLOKOSA-N 0 2 336.844 3.349 40 0 EGABLN O=C([O-])[C@@H]1CS[C@@H](c2cn(Cc3ccccc3)c3ccccc23)[NH2+]1 ZINC000408818842 457588674 /nfs/dbraw/zinc/58/86/74/457588674.db2.gz YNTXCLPYMXSBFK-WMZOPIPTSA-N 0 2 338.432 3.478 40 0 EGABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2cccc(Cl)c2)c1 ZINC000145524695 534178964 /nfs/dbraw/zinc/17/89/64/534178964.db2.gz DCMADQBAUNMEMX-UHFFFAOYSA-N 0 2 343.763 3.067 40 0 EGABLN CCCc1nnc(NS(=O)(=O)c2cc(C)c(C)cc2C)s1 ZINC000028248511 1291305022 /nfs/dbraw/zinc/30/50/22/1291305022.db2.gz HNIJNNUWGXGZFC-UHFFFAOYSA-N 0 2 325.459 3.217 40 0 EGABLN COc1ccc(C(O)=CC(C)=O)c(OCc2ccccc2)c1OC ZINC000104082635 219346346 /nfs/dbraw/zinc/34/63/46/219346346.db2.gz LLWBMRMIHMLACB-UHFFFAOYSA-N 0 2 328.364 3.445 40 0 EGABLN O=S(=O)(Nc1nnc(-c2ccc(F)cc2)s1)c1cccs1 ZINC000035670844 213045086 /nfs/dbraw/zinc/04/50/86/213045086.db2.gz FDTMTKNABISLTQ-UHFFFAOYSA-N 0 2 341.414 3.207 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cn1 ZINC000072239225 216078999 /nfs/dbraw/zinc/07/89/99/216078999.db2.gz OWMPRKMLMXGDTH-UHFFFAOYSA-N 0 2 333.335 3.284 40 0 EGABLN Cc1nc2[nH]c(SCc3ccccc3)nn2c(=O)c1CC(C)C ZINC000010152754 211150501 /nfs/dbraw/zinc/15/05/01/211150501.db2.gz GNTQYEMRDCDFRS-UHFFFAOYSA-N 0 2 328.441 3.217 40 0 EGABLN O=S(=O)(Nc1nc2ccc(F)cc2s1)c1ccc(F)cc1 ZINC000007987374 210876988 /nfs/dbraw/zinc/87/69/88/210876988.db2.gz HDTQLZJHHOSUDO-UHFFFAOYSA-N 0 2 326.349 3.375 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@@H]3C)cc2[nH]c1=S ZINC000102173875 288684444 /nfs/dbraw/zinc/68/44/44/288684444.db2.gz XMGKCDMHQLYWBF-FZMZJTMJSA-N 0 2 345.468 3.014 40 0 EGABLN CCCc1nnc(NS(=O)(=O)c2ccc(C(C)C)cc2)s1 ZINC000028248673 453822825 /nfs/dbraw/zinc/82/28/25/453822825.db2.gz MTRCZDDTVKXZKU-UHFFFAOYSA-N 0 2 325.459 3.415 40 0 EGABLN Cc1ccc(-c2c[nH]n3c2nc(C[C@@H](C)n2cccn2)cc3=O)cc1 ZINC000100776304 219106753 /nfs/dbraw/zinc/10/67/53/219106753.db2.gz VTSMPPMAOAEBSX-CQSZACIVSA-N 0 2 333.395 3.411 40 0 EGABLN CC(C)n1cc(S(=O)(=O)Nc2cccc(Br)c2)cn1 ZINC000072239196 216078388 /nfs/dbraw/zinc/07/83/88/216078388.db2.gz VRDXXBHRDOGJHK-UHFFFAOYSA-N 0 2 344.234 3.027 40 0 EGABLN COc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000002464715 452700723 /nfs/dbraw/zinc/70/07/23/452700723.db2.gz PDJOILLNVWLSBT-UHFFFAOYSA-N 0 2 348.243 3.320 40 0 EGABLN Cc1cc(F)cc(S(=O)(=O)Nc2cc(CC(C)(C)C)nn2C)c1 ZINC000178182243 454940877 /nfs/dbraw/zinc/94/08/77/454940877.db2.gz KGYOHMALCMELRS-UHFFFAOYSA-N 0 2 339.436 3.257 40 0 EGABLN O=S(=O)(Nc1cccc2oc(C(F)(F)F)nc21)c1cccnc1 ZINC000195579256 455988836 /nfs/dbraw/zinc/98/88/36/455988836.db2.gz GUYRVPFPMXHBQB-UHFFFAOYSA-N 0 2 343.286 3.042 40 0 EGABLN CCSc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1 ZINC000223608961 456058835 /nfs/dbraw/zinc/05/88/35/456058835.db2.gz FEJYGFVFVSYVHA-UHFFFAOYSA-N 0 2 343.499 3.376 40 0 EGABLN Cc1cccc(CS(=O)(=O)Nc2nnc(-c3ccccc3)s2)c1 ZINC000225573007 456095335 /nfs/dbraw/zinc/09/53/35/456095335.db2.gz VUSSHFVMLPMQTK-UHFFFAOYSA-N 0 2 345.449 3.455 40 0 EGABLN O=C([O-])[C@H]1CS[C@H](c2cn(Cc3ccccc3)c3ccccc23)[NH2+]1 ZINC000408818839 457588987 /nfs/dbraw/zinc/58/89/87/457588987.db2.gz YNTXCLPYMXSBFK-SJLPKXTDSA-N 0 2 338.432 3.478 40 0 EGABLN COc1cc(C)c(S(=O)(=O)Nc2[nH]nc(C)c2C)cc1C(C)C ZINC000193716682 536614463 /nfs/dbraw/zinc/61/44/63/536614463.db2.gz WRQHZGFGNVDMFF-UHFFFAOYSA-N 0 2 337.445 3.268 40 0 EGABLN COc1cc(C)c(S(=O)(=O)Nc2n[nH]c(C)c2C)cc1C(C)C ZINC000193716682 536614471 /nfs/dbraw/zinc/61/44/71/536614471.db2.gz WRQHZGFGNVDMFF-UHFFFAOYSA-N 0 2 337.445 3.268 40 0 EGABLN CCc1cc2c(cc1O)occ(-c1cc(C(=O)OC)oc1C)c2=O ZINC000026571747 1291276043 /nfs/dbraw/zinc/27/60/43/1291276043.db2.gz ZVBYBOGAPYMAJO-UHFFFAOYSA-N 0 2 328.320 3.416 40 0 EGABLN COC(=O)c1cc(-c2c(C)oc3cc(O)c(C)cc3c2=O)c(C)o1 ZINC000028629550 1291313380 /nfs/dbraw/zinc/31/33/80/1291313380.db2.gz FVMWKOVCKZYDRX-UHFFFAOYSA-N 0 2 328.320 3.470 40 0 EGABLN CCOC(=O)C(SC(=S)Nc1ccc(Cl)cc1)=C(C)O ZINC000106190342 1293047112 /nfs/dbraw/zinc/04/71/12/1293047112.db2.gz GTMOPADTVUVEPO-NSHDSACASA-N 0 2 331.846 3.291 40 0 EGABLN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1 ZINC000009390300 211079410 /nfs/dbraw/zinc/07/94/10/211079410.db2.gz BNBJJQNQLNBSPF-LBPRGKRZSA-N 0 2 339.848 3.008 40 0 EGABLN CCN(CC)C1=NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1 ZINC000009390300 211079415 /nfs/dbraw/zinc/07/94/15/211079415.db2.gz BNBJJQNQLNBSPF-LBPRGKRZSA-N 0 2 339.848 3.008 40 0 EGABLN Cc1cc(Br)cnc1NS(=O)(=O)c1ccccc1F ZINC000095425634 218367348 /nfs/dbraw/zinc/36/73/48/218367348.db2.gz QGMYDOAJCGQWME-UHFFFAOYSA-N 0 2 345.193 3.092 40 0 EGABLN CCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)N(C)C1=S ZINC000409030178 257881910 /nfs/dbraw/zinc/88/19/10/257881910.db2.gz CQOKZIHPSFGSMP-POHAHGRESA-N 0 2 331.224 3.119 40 0 EGABLN Cc1ccnc(SCc2cc(=O)n(-c3nc4ccccc4o3)[nH]2)n1 ZINC000014607852 453540021 /nfs/dbraw/zinc/54/00/21/453540021.db2.gz SUMHIHNAEIVCAZ-UHFFFAOYSA-N 0 2 339.380 3.110 40 0 EGABLN CCOc1ccc2cc(S(=O)(=O)Nc3cccc(C)n3)ccc2c1 ZINC000041096192 453956651 /nfs/dbraw/zinc/95/66/51/453956651.db2.gz DOZDKODMTDFQAR-UHFFFAOYSA-N 0 2 342.420 3.165 40 0 EGABLN Cc1nn(C(C)(C)C)c(C)c1S(=O)(=O)Nc1ccc(C)c(O)c1 ZINC000096435743 454347731 /nfs/dbraw/zinc/34/77/31/454347731.db2.gz URKFQSKZXDADII-UHFFFAOYSA-N 0 2 337.445 3.070 40 0 EGABLN Cc1noc(C)c1NS(=O)(=O)c1cc(C(F)(F)F)ccc1C ZINC000096447401 454354307 /nfs/dbraw/zinc/35/43/07/454354307.db2.gz YLCASGMDVZAMIR-UHFFFAOYSA-N 0 2 334.319 3.419 40 0 EGABLN Cc1noc(NS(=O)(=O)Cc2ccccc2C(F)(F)F)c1C ZINC000097101507 454406988 /nfs/dbraw/zinc/40/69/88/454406988.db2.gz RBJSOLVXQQJQIX-UHFFFAOYSA-N 0 2 334.319 3.252 40 0 EGABLN CN(Cc1ccc(-c2ccccc2C(=O)[O-])cc1)c1cc(N)nc[nH+]1 ZINC000257320857 455891070 /nfs/dbraw/zinc/89/10/70/455891070.db2.gz VYWWIHQLVDOHFM-UHFFFAOYSA-N 0 2 334.379 3.060 40 0 EGABLN Cc1cnc(NS(=O)(=O)c2ccc(Br)cc2)s1 ZINC000028225534 463219858 /nfs/dbraw/zinc/21/98/58/463219858.db2.gz VCUMMQPHVHNBSJ-UHFFFAOYSA-N 0 2 333.232 3.015 40 0 EGABLN Cc1cc(C(F)F)n2ncc(-c3cc(=O)n(-c4ccccc4)[nH]3)c2n1 ZINC000019116604 212001024 /nfs/dbraw/zinc/00/10/24/212001024.db2.gz QUUNPUYIYIAEOL-UHFFFAOYSA-N 0 2 341.321 3.121 40 0 EGABLN CCOc1ccc(NS(=O)(=O)c2cccs2)cc1OCC ZINC000007050882 453023626 /nfs/dbraw/zinc/02/36/26/453023626.db2.gz RJUPONDGJKOQKB-UHFFFAOYSA-N 0 2 327.427 3.346 40 0 EGABLN CN(C(=O)c1cccc(=O)n1O)c1ccc(Oc2ccccc2)cc1 ZINC000252508358 455817281 /nfs/dbraw/zinc/81/72/81/455817281.db2.gz XLELAYOWFQJUNL-UHFFFAOYSA-N 0 2 336.347 3.155 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2cccc3c2CCCC3)c1C ZINC000028577855 453823918 /nfs/dbraw/zinc/82/39/18/453823918.db2.gz DUZSYFHHMBVJGO-UHFFFAOYSA-N 0 2 333.457 3.199 40 0 EGABLN O=C(NCc1nnc(COc2ccccc2)[nH]1)c1ccc(Cl)s1 ZINC000186633714 455809660 /nfs/dbraw/zinc/80/96/60/455809660.db2.gz DSVORWDTJDNWFB-UHFFFAOYSA-N 0 2 348.815 3.029 40 0 EGABLN O=S(=O)(Nc1ccc(Br)cc1)c1ccc(F)s1 ZINC000225389202 456077990 /nfs/dbraw/zinc/07/79/90/456077990.db2.gz ASYJXLMDQRTBSD-UHFFFAOYSA-N 0 2 336.207 3.451 40 0 EGABLN CS(=O)(=O)[C@@H](CCC(=O)c1cccs1)C(=O)c1ccccc1 ZINC000006425063 295542269 /nfs/dbraw/zinc/54/22/69/295542269.db2.gz HGGCYHJUQJPIDG-HNNXBMFYSA-N 0 2 336.434 3.007 40 0 EGABLN COc1cccc2c(C)nc(Nc3ncc4c(n3)C[C@@H](C)CC4=O)nc12 ZINC000008570141 453215231 /nfs/dbraw/zinc/21/52/31/453215231.db2.gz VKCXBUKRLUXXIV-SNVBAGLBSA-N 0 2 349.394 3.245 40 0 EGABLN CC[C@@H](C)c1cc(C(=O)Nc2nc(-c3ccc(OC)cc3)n[nH]2)on1 ZINC000096435982 454347802 /nfs/dbraw/zinc/34/78/02/454347802.db2.gz YCZWVWBUACSCKX-SNVBAGLBSA-N 0 2 341.371 3.234 40 0 EGABLN Cc1cc(S(=O)(=O)Nc2nnc(-c3ccc(C)s3)o2)c(C)o1 ZINC000194841028 455890202 /nfs/dbraw/zinc/89/02/02/455890202.db2.gz NMNPHBFNTZNYAY-UHFFFAOYSA-N 0 2 339.398 3.117 40 0 EGABLN CCCSc1nnc(NS(=O)(=O)c2ccc(F)cc2C)s1 ZINC000225600933 456096845 /nfs/dbraw/zinc/09/68/45/456096845.db2.gz LHWDUXCTTVXBBI-UHFFFAOYSA-N 0 2 347.462 3.289 40 0 EGABLN COc1ncccc1C[NH+]1CCC(c2ncc(C(F)(F)F)[nH]2)CC1 ZINC000225614468 456098508 /nfs/dbraw/zinc/09/85/08/456098508.db2.gz GDAWVLJJDYONOI-UHFFFAOYSA-N 0 2 340.349 3.212 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)Nc3ccccc3C)cc2[nH]c1=S ZINC000102333575 219195071 /nfs/dbraw/zinc/19/50/71/219195071.db2.gz SJMXRZDENRAVHH-UHFFFAOYSA-N 0 2 339.420 3.266 40 0 EGABLN O=c1nc(CSCCOc2ccc(F)cc2)[nH]c2ccsc21 ZINC000009512482 211094906 /nfs/dbraw/zinc/09/49/06/211094906.db2.gz AAXRBDJUCJMJLO-UHFFFAOYSA-N 0 2 336.413 3.436 40 0 EGABLN Cc1c2ccccc2oc1C(=O)OCc1nc(=O)c2sccc2[nH]1 ZINC000005263266 210428752 /nfs/dbraw/zinc/42/87/52/210428752.db2.gz GZTGUEQJPQZFNM-UHFFFAOYSA-N 0 2 340.360 3.396 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C)c(Br)c1 ZINC000024772760 453746142 /nfs/dbraw/zinc/74/61/42/453746142.db2.gz AIOCTSQOWTUVOD-UHFFFAOYSA-N 0 2 345.218 3.163 40 0 EGABLN CCSc1nnc(NS(=O)(=O)c2ccc(SC)cc2)s1 ZINC000224404924 456066539 /nfs/dbraw/zinc/06/65/39/456066539.db2.gz UNQQBMOASNTFEP-UHFFFAOYSA-N 0 2 347.512 3.173 40 0 EGABLN CCOc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3)n[nH]2)cc1 ZINC000408712999 457587184 /nfs/dbraw/zinc/58/71/84/457587184.db2.gz FRBNRWJKZDRIPB-UHFFFAOYSA-N 0 2 343.408 3.276 40 0 EGABLN COc1ccc([C@@H]2CCC[N@@H+]2Cc2nc(C(=O)[O-])cs2)c(OC)c1 ZINC000652380633 461166146 /nfs/dbraw/zinc/16/61/46/461166146.db2.gz CIMCBPPNBONEQH-AWEZNQCLSA-N 0 2 348.424 3.196 40 0 EGABLN COc1ccc([C@@H]2CCC[N@H+]2Cc2nc(C(=O)[O-])cs2)c(OC)c1 ZINC000652380633 461166154 /nfs/dbraw/zinc/16/61/54/461166154.db2.gz CIMCBPPNBONEQH-AWEZNQCLSA-N 0 2 348.424 3.196 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)N[C@H]3CCCC[C@H]3C)cc2[nH]c1=S ZINC000102173888 219189263 /nfs/dbraw/zinc/18/92/63/219189263.db2.gz XMGKCDMHQLYWBF-RISCZKNCSA-N 0 2 345.468 3.014 40 0 EGABLN CCn1nc(C)c(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)c1C ZINC000072239091 216079016 /nfs/dbraw/zinc/07/90/16/216079016.db2.gz VPJRPELVDKLYFL-UHFFFAOYSA-N 0 2 347.362 3.339 40 0 EGABLN Cc1csc(CC[NH2+][C@H](c2cccc(Cl)c2)[P@@](=O)([O-])O)n1 ZINC000012997546 453436713 /nfs/dbraw/zinc/43/67/13/453436713.db2.gz YVCISMKWYRAOOA-ZDUSSCGKSA-N 0 2 346.776 3.114 40 0 EGABLN Cc1csc(CC[NH2+][C@H](c2cccc(Cl)c2)[P@](=O)([O-])O)n1 ZINC000012997546 453436720 /nfs/dbraw/zinc/43/67/20/453436720.db2.gz YVCISMKWYRAOOA-ZDUSSCGKSA-N 0 2 346.776 3.114 40 0 EGABLN CCOC(=O)NC(=C(O)c1ccccc1)P(=O)(OCC)OCC ZINC000003124300 452744985 /nfs/dbraw/zinc/74/49/85/452744985.db2.gz NBMSNMLDJGHJBI-AWEZNQCLSA-N 0 2 343.316 3.208 40 0 EGABLN C[C@H](COCc1ccccc1)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000182883446 455184046 /nfs/dbraw/zinc/18/40/46/455184046.db2.gz GNUUBVOAYXJQBT-SNVBAGLBSA-N 0 2 339.313 3.145 40 0 EGABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(F)cc2)[nH]n1 ZINC000223251580 456055481 /nfs/dbraw/zinc/05/54/81/456055481.db2.gz QAPFQOUMRBJRNC-UHFFFAOYSA-N 0 2 331.372 3.325 40 0 EGABLN Cc1cccn2cc(-c3ccc(C)c(NC(=O)/C=C\C(=O)[O-])c3)[nH+]c12 ZINC000224139292 547246690 /nfs/dbraw/zinc/24/66/90/547246690.db2.gz AGLYIXIXXNCQDU-FPLPWBNLSA-N 0 2 335.363 3.197 40 0 EGABLN Cc1noc(C)c1S(=O)(=O)Nc1ccc(N2CCCCC2)cc1 ZINC000000155401 452525932 /nfs/dbraw/zinc/52/59/32/452525932.db2.gz ZWYBNASKOFXECF-UHFFFAOYSA-N 0 2 335.429 3.083 40 0 EGABLN COc1ncccc1NS(=O)(=O)c1c(C)c(C)c(C)c(C)c1C ZINC000059020934 454252017 /nfs/dbraw/zinc/25/20/17/454252017.db2.gz RSKOKCBHINJNAH-UHFFFAOYSA-N 0 2 334.441 3.433 40 0 EGABLN CCSc1nnc(NS(=O)(=O)c2cc(C)ccc2C)s1 ZINC000225106636 456072882 /nfs/dbraw/zinc/07/28/82/456072882.db2.gz DTFQPMWJWQKKIC-UHFFFAOYSA-N 0 2 329.472 3.068 40 0 EGABLN O=C([O-])[C@@H](Cc1ccccc1Sc1ccccc1)[NH+]1CCOCC1 ZINC000225150651 456073849 /nfs/dbraw/zinc/07/38/49/456073849.db2.gz GCNVZPZJQXQQKV-QGZVFWFLSA-N 0 2 343.448 3.166 40 0 EGABLN O=C(N=c1ccc(C2CC2)n[nH]1)N1CC[C@H](Cc2ccc(F)cc2)C1 ZINC000333159578 456169669 /nfs/dbraw/zinc/16/96/69/456169669.db2.gz ICTHRQLTHPSSRT-CQSZACIVSA-N 0 2 340.402 3.012 40 0 EGABLN Cc1ccnn1C[C@@H](C)c1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100775574 219106685 /nfs/dbraw/zinc/10/66/85/219106685.db2.gz PKPAMEXPCSODBT-CYBMUJFWSA-N 0 2 333.395 3.411 40 0 EGABLN CCOc1cccc2c(C)nc(Nc3ncc4c(n3)CCCC4=O)nc12 ZINC000010157457 211151736 /nfs/dbraw/zinc/15/17/36/211151736.db2.gz IGNPIYNFIONONU-UHFFFAOYSA-N 0 2 349.394 3.390 40 0 EGABLN Cc1ccc(S(=O)(=O)Nc2nnc(SC(C)C)s2)cc1 ZINC000225100305 456073209 /nfs/dbraw/zinc/07/32/09/456073209.db2.gz XFKOCHDPSAARLO-UHFFFAOYSA-N 0 2 329.472 3.148 40 0 EGABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccccc3)s2)cc1 ZINC000223665672 456058697 /nfs/dbraw/zinc/05/86/97/456058697.db2.gz DPIIBZJRNSSHLM-UHFFFAOYSA-N 0 2 331.422 3.314 40 0 EGABLN O=c1cc(Cn2cccn2)nc2c(-c3ccc(Cl)cc3)c[nH]n21 ZINC000019406169 212026041 /nfs/dbraw/zinc/02/60/41/212026041.db2.gz VZAJUVYSBPCOQB-UHFFFAOYSA-N 0 2 325.759 3.000 40 0 EGABLN O=C([O-])c1ccc(C[N@@H+]2CCCC[C@H]2c2nnc3n2CCCC3)cc1 ZINC000263582301 304241520 /nfs/dbraw/zinc/24/15/20/304241520.db2.gz YJZAQZGYFSZWID-INIZCTEOSA-N 0 2 340.427 3.040 40 0 EGABLN O=C([O-])c1ccc(C[N@H+]2CCCC[C@H]2c2nnc3n2CCCC3)cc1 ZINC000263582301 304241522 /nfs/dbraw/zinc/24/15/22/304241522.db2.gz YJZAQZGYFSZWID-INIZCTEOSA-N 0 2 340.427 3.040 40 0 EGABLN O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)cc1F ZINC000007052156 453024901 /nfs/dbraw/zinc/02/49/01/453024901.db2.gz GGCHMVOOKDYXSS-UHFFFAOYSA-N 0 2 343.763 3.051 40 0 EGABLN Cc1csc(CC[NH2+][C@@H](c2cccc(Cl)c2)[P@@](=O)([O-])O)n1 ZINC000012997545 453437031 /nfs/dbraw/zinc/43/70/31/453437031.db2.gz YVCISMKWYRAOOA-CYBMUJFWSA-N 0 2 346.776 3.114 40 0 EGABLN Cc1csc(CC[NH2+][C@@H](c2cccc(Cl)c2)[P@](=O)([O-])O)n1 ZINC000012997545 453437035 /nfs/dbraw/zinc/43/70/35/453437035.db2.gz YVCISMKWYRAOOA-CYBMUJFWSA-N 0 2 346.776 3.114 40 0 EGABLN O=c1cc(-c2n[nH]c3c2CCC3)nc2c(-c3ccc(F)cc3)c[nH]n21 ZINC000100776230 454467587 /nfs/dbraw/zinc/46/75/87/454467587.db2.gz DFNTVIPEMHOLMI-UHFFFAOYSA-N 0 2 335.342 3.120 40 0 EGABLN CCOc1cccc(NS(=O)(=O)c2cc(F)ccc2OC)c1 ZINC000113971012 454942397 /nfs/dbraw/zinc/94/23/97/454942397.db2.gz ILGXYFMPAODNFY-UHFFFAOYSA-N 0 2 325.361 3.034 40 0 EGABLN CCc1onc(C)c1C(=O)Nc1nc(-c2ccccc2Cl)n[nH]1 ZINC000186575304 455796531 /nfs/dbraw/zinc/79/65/31/455796531.db2.gz VABYIYBMJGJXDE-UHFFFAOYSA-N 0 2 331.763 3.236 40 0 EGABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccccc3C)n[nH]2)cc1 ZINC000223250800 456054770 /nfs/dbraw/zinc/05/47/70/456054770.db2.gz PTYAVXSDXYQJRG-UHFFFAOYSA-N 0 2 343.408 3.195 40 0 EGABLN Cc1n[nH]c(C)c1CCc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000100775593 219106615 /nfs/dbraw/zinc/10/66/15/219106615.db2.gz VTLJZQUPJIDDJL-UHFFFAOYSA-N 0 2 333.395 3.227 40 0 EGABLN Cc1nc(-c2ccc(S(=O)(=O)Nc3cnn(C(C)C)c3)cc2)co1 ZINC000096409484 454326991 /nfs/dbraw/zinc/32/69/91/454326991.db2.gz MGUALBTUKFGFKN-UHFFFAOYSA-N 0 2 346.412 3.228 40 0 EGABLN COc1ccccc1[C@H]1CCCN1C(=O)N=c1ccc(C2CC2)n[nH]1 ZINC000333581655 456236902 /nfs/dbraw/zinc/23/69/02/456236902.db2.gz RMVCOBRVHCTMSF-MRXNPFEDSA-N 0 2 338.411 3.154 40 0 EGABLN CCn1c(=O)c2ccc(C(=O)N(C)C3CCCCC3)cc2[nH]c1=S ZINC000102169189 219188398 /nfs/dbraw/zinc/18/83/98/219188398.db2.gz YJODHEBLKVECMK-UHFFFAOYSA-N 0 2 345.468 3.110 40 0 EGABLN COc1cc(-c2cc(=O)c3c(C)cc(O)cc3o2)cc(OC)c1OC ZINC000001713137 209784396 /nfs/dbraw/zinc/78/43/96/209784396.db2.gz YZHJZMQQZFJUSR-UHFFFAOYSA-N 0 2 342.347 3.500 40 0 EGABLN Cc1occc1-c1nnc(SCc2nc(=O)c3sccc3[nH]2)o1 ZINC000009454706 211085670 /nfs/dbraw/zinc/08/56/70/211085670.db2.gz SHQKQJGBHIYTMW-UHFFFAOYSA-N 0 2 346.393 3.228 40 0 EGABLN O=C(NC[C@@H]1CCOc2ccccc21)c1cc(F)c(F)c(O)c1F ZINC000097374628 323215747 /nfs/dbraw/zinc/21/57/47/323215747.db2.gz XMIKOMROMRMETF-VIFPVBQESA-N 0 2 337.297 3.106 40 0 EGABLN Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006975235 453011849 /nfs/dbraw/zinc/01/18/49/453011849.db2.gz WOXJCUFVCAIFJB-UHFFFAOYSA-N 0 2 334.228 3.145 40 0 EGABLN O=S(=O)(Nc1ccc(Cl)cn1)c1ccc(F)c2ncccc12 ZINC000069674611 454131694 /nfs/dbraw/zinc/13/16/94/454131694.db2.gz NAAHYCAGKDTZKS-UHFFFAOYSA-N 0 2 337.763 3.223 40 0 EGABLN COc1cc(/C=C(/c2n[nH]c(=N)s2)c2ccccc2)ccc1O ZINC000408718065 457588123 /nfs/dbraw/zinc/58/81/23/457588123.db2.gz GQYREEFNSCCFNI-UKTHLTGXSA-N 0 2 325.393 3.254 40 0 EGABLN Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCCO3)s1 ZINC000039969531 213247043 /nfs/dbraw/zinc/24/70/43/213247043.db2.gz AJNTYKGCRJGULX-UHFFFAOYSA-N 0 2 325.411 3.019 40 0 EGABLN CCOc1cccc2c(C)nc(Nc3ncc(C(C)=O)c(C)n3)nc12 ZINC000010157434 211151273 /nfs/dbraw/zinc/15/12/73/211151273.db2.gz GOYJTXMZDRMJQX-UHFFFAOYSA-N 0 2 337.383 3.382 40 0 EGABLN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000005602528 452888376 /nfs/dbraw/zinc/88/83/76/452888376.db2.gz PNMCUKNRBIANJB-UHFFFAOYSA-N 0 2 334.228 3.145 40 0 EGABLN Cc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000008570769 453218521 /nfs/dbraw/zinc/21/85/21/453218521.db2.gz YKJXYYVFUAYFQG-OQLLNIDSSA-N 0 2 340.766 3.315 40 0 EGABLN C[C@@H](NC(=O)CC1(C(=O)[O-])CCCC1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000013467135 453465289 /nfs/dbraw/zinc/46/52/89/453465289.db2.gz NESGBTFSKHAZQV-CQSZACIVSA-N 0 2 341.411 3.085 40 0 EGABLN CCCN1C(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)NC1=S ZINC000409078734 457593120 /nfs/dbraw/zinc/59/31/20/457593120.db2.gz JKGWSNFZHWWPDA-POHAHGRESA-N 0 2 331.224 3.167 40 0 EGABLN CC(C)CSc1nnc(NS(=O)(=O)c2ccc(F)cc2)s1 ZINC000225137952 535257938 /nfs/dbraw/zinc/25/79/38/535257938.db2.gz LXHWPNCXAKCFTQ-UHFFFAOYSA-N 0 2 347.462 3.226 40 0 EGABLN