smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#C[C@@H](C(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000096310899 130058008 /nfs/dbraw/zinc/05/80/08/130058008.db2.gz ODSZSNKKSYJZLD-HFZJLKNISA-N 0 2 478.599 4.094 50 30 JIEALN N#CC(C(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000096310899 130058010 /nfs/dbraw/zinc/05/80/10/130058010.db2.gz ODSZSNKKSYJZLD-HFZJLKNISA-N 0 2 478.599 4.094 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000102803682 130311477 /nfs/dbraw/zinc/31/14/77/130311477.db2.gz FLZRUKMCGRNMMQ-HVESIFNPSA-N 0 2 470.478 4.295 50 30 JIEALN C/N=C1/SC(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000102962231 130429918 /nfs/dbraw/zinc/42/99/18/130429918.db2.gz CXOLLDZPJUWINE-YYTWNBFBSA-N 0 2 477.427 4.457 50 30 JIEALN C/N=C1/S[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000102962231 130429924 /nfs/dbraw/zinc/42/99/24/130429924.db2.gz CXOLLDZPJUWINE-YYTWNBFBSA-N 0 2 477.427 4.457 50 30 JIEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009601450 520391478 /nfs/dbraw/zinc/39/14/78/520391478.db2.gz FOPUMSXIHSEUGC-ZPKJPUMHSA-N 0 2 455.536 4.184 50 30 JIEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009601450 520391495 /nfs/dbraw/zinc/39/14/95/520391495.db2.gz FOPUMSXIHSEUGC-ZPKJPUMHSA-N 0 2 455.536 4.184 50 30 JIEALN COc1ccc(-c2csc([C@H](C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000009223646 523170616 /nfs/dbraw/zinc/17/06/16/523170616.db2.gz GXRXCRZZXNTYAS-MRXNPFEDSA-N 0 2 468.531 4.272 50 30 JIEALN COc1ccc(-c2csc(C(C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000009223646 523170626 /nfs/dbraw/zinc/17/06/26/523170626.db2.gz GXRXCRZZXNTYAS-MRXNPFEDSA-N 0 2 468.531 4.272 50 30 JIEALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C#N)cc3)s2)c1NC(=O)C1CC1 ZINC000033306638 526458768 /nfs/dbraw/zinc/45/87/68/526458768.db2.gz CODLTVZMOJFWTK-CSKARUKUSA-N 0 2 454.533 4.236 50 30 JIEALN O=C1N=C(NN=C2S[C@H](C=C(O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1 ZINC000016779531 527184375 /nfs/dbraw/zinc/18/43/75/527184375.db2.gz VRWKFAKEXHDRDD-MJOLOOBESA-N 0 2 482.587 4.001 50 30 JIEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OCC)c1O ZINC000002193080 554088065 /nfs/dbraw/zinc/08/80/65/554088065.db2.gz BLWOCAJHVMWRDD-GZTJUZNOSA-N 0 2 485.334 4.257 50 30 JIEALN CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008396612 554571466 /nfs/dbraw/zinc/57/14/66/554571466.db2.gz NNUYQRBKUIVHPF-INIZCTEOSA-N 0 2 466.346 4.354 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000018205579 556309738 /nfs/dbraw/zinc/30/97/38/556309738.db2.gz HEXCUYZXGUKUMU-HMXCVIKNSA-N 0 2 493.976 4.220 50 30 JIEALN O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000013132849 556359087 /nfs/dbraw/zinc/35/90/87/556359087.db2.gz RCPVSLMJYLZQQW-HZYJKNPPSA-N 0 2 483.546 4.048 50 30 JIEALN C[C@@H]1CN(c2ccc(C(F)(F)F)cc2NC(O)=NS(=O)(=O)c2ccccc2F)C[C@H](C)O1 ZINC000036489947 569776394 /nfs/dbraw/zinc/77/63/94/569776394.db2.gz JQCIBECHAXDELD-BETUJISGSA-N 0 2 475.464 4.173 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 ZINC000012343000 518460777 /nfs/dbraw/zinc/46/07/77/518460777.db2.gz PVHOSKMFOKYWBD-HARKQDAYSA-N 0 2 453.326 4.473 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 ZINC000012343000 518460785 /nfs/dbraw/zinc/46/07/85/518460785.db2.gz PVHOSKMFOKYWBD-HARKQDAYSA-N 0 2 453.326 4.473 50 30 JIEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1OCC(=O)OC ZINC000009891806 519124672 /nfs/dbraw/zinc/12/46/72/519124672.db2.gz RMTWUBJBQIKHLL-WOJGMQOQSA-N 0 2 484.892 4.136 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000009850286 521463255 /nfs/dbraw/zinc/46/32/55/521463255.db2.gz VKOKHHMOYUZGEV-FGGSVNHKSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000009850286 521463266 /nfs/dbraw/zinc/46/32/66/521463266.db2.gz VKOKHHMOYUZGEV-FGGSVNHKSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000015231907 521500402 /nfs/dbraw/zinc/50/04/02/521500402.db2.gz MKULWHVFDSJFHZ-INIZCTEOSA-N 0 2 465.453 4.130 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000015231907 521500408 /nfs/dbraw/zinc/50/04/08/521500408.db2.gz MKULWHVFDSJFHZ-INIZCTEOSA-N 0 2 465.453 4.130 50 30 JIEALN COc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009373738 522918445 /nfs/dbraw/zinc/91/84/45/522918445.db2.gz LDEVNGPFTIIVRW-QGZVFWFLSA-N 0 2 489.278 4.144 50 30 JIEALN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1 ZINC000015836321 525779313 /nfs/dbraw/zinc/77/93/13/525779313.db2.gz ZDFJTBJYMFLVQG-YPKPFQOOSA-N 0 2 460.515 4.248 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 ZINC000009963773 526426602 /nfs/dbraw/zinc/42/66/02/526426602.db2.gz HJMPNFMWCFUJGS-MRXNPFEDSA-N 0 2 470.963 4.425 50 30 JIEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 ZINC000009963773 526426609 /nfs/dbraw/zinc/42/66/09/526426609.db2.gz HJMPNFMWCFUJGS-MRXNPFEDSA-N 0 2 470.963 4.425 50 30 JIEALN Cc1cc(/C=N/c2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(O)c([N+](=O)[O-])c1 ZINC000001839007 553994153 /nfs/dbraw/zinc/99/41/53/553994153.db2.gz YETOJGQDBDHSQC-BUVRLJJBSA-N 0 2 450.520 4.383 50 30 JIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000006143919 554509528 /nfs/dbraw/zinc/50/95/28/554509528.db2.gz DWZPACBLCPFHCO-INIZCTEOSA-N 0 2 456.867 4.191 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102933412 569829064 /nfs/dbraw/zinc/82/90/64/569829064.db2.gz RXDQYHAILVDUTM-HVESIFNPSA-N 0 2 497.485 4.064 50 30 JIEALN Oc1c(Br)cc(CN=NC(=S)NCc2ccccc2)c(O)c1Br ZINC000252477009 570081543 /nfs/dbraw/zinc/08/15/43/570081543.db2.gz GNMWTBRERIRFAT-UHFFFAOYSA-N 0 2 459.163 4.032 50 30 JIEALN CCOc1ccc(NC(=O)CC2SC(=Nc3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000252613392 570086274 /nfs/dbraw/zinc/08/62/74/570086274.db2.gz JARKWEXOXPYLPI-HXUWFJFHSA-N 0 2 457.552 4.083 50 30 JIEALN CCOc1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000252613392 570086276 /nfs/dbraw/zinc/08/62/76/570086276.db2.gz JARKWEXOXPYLPI-HXUWFJFHSA-N 0 2 457.552 4.083 50 30 JIEALN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl ZINC000033449125 518317349 /nfs/dbraw/zinc/31/73/49/518317349.db2.gz SUKYZVOYCMSNOL-DHDCSXOGSA-N 0 2 473.268 4.299 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1OC ZINC000009260067 519002546 /nfs/dbraw/zinc/00/25/46/519002546.db2.gz DHYPMGPBIWGHJE-BOPFTXTBSA-N 0 2 485.334 4.251 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000100555130 569764421 /nfs/dbraw/zinc/76/44/21/569764421.db2.gz NXLQOMUXTQZJLR-NQIIRXRSSA-N 0 2 493.976 4.429 50 30 JIEALN Oc1c(Br)cc(Br)cc1CN=Nc1n[nH]c(SCc2ccccn2)n1 ZINC000036610906 569777502 /nfs/dbraw/zinc/77/75/02/569777502.db2.gz IJKCYDKZWBNJQW-FBCYGCLPSA-N 0 2 484.177 4.169 50 30 JIEALN CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000100973057 569778234 /nfs/dbraw/zinc/77/82/34/569778234.db2.gz SYZVALOHWVYMHB-GOTSBPSXSA-N 0 2 493.610 4.471 50 30 JIEALN COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)cc1 ZINC000252629636 570089142 /nfs/dbraw/zinc/08/91/42/570089142.db2.gz UKPSNGZENCVVKE-UHFFFAOYSA-N 0 2 472.465 4.427 50 30 JIEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2nnc(SCc3ccccc3)s2)nc1-c1ccccc1 ZINC000012407567 526517771 /nfs/dbraw/zinc/51/77/71/526517771.db2.gz JLAAJZVOYBBCFR-UHFFFAOYSA-N 0 2 492.611 4.183 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000992285 527185713 /nfs/dbraw/zinc/18/57/13/527185713.db2.gz VKKJDONHKPIKJJ-ZKWOTWPISA-N 0 2 470.860 4.015 50 30 JIEALN O=C(C[C@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000000992285 527185725 /nfs/dbraw/zinc/18/57/25/527185725.db2.gz VKKJDONHKPIKJJ-ZKWOTWPISA-N 0 2 470.860 4.015 50 30 JIEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O ZINC000002368259 554168813 /nfs/dbraw/zinc/16/88/13/554168813.db2.gz VJSGVLHTZSUIPJ-JVWAILMASA-N 0 2 451.486 4.057 50 30 JIEALN CC1=NN(c2ccccc2)C(=O)C1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O ZINC000002368259 554168818 /nfs/dbraw/zinc/16/88/18/554168818.db2.gz VJSGVLHTZSUIPJ-JVWAILMASA-N 0 2 451.486 4.057 50 30 JIEALN Oc1c(Cl)cc(Br)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008872010 554768093 /nfs/dbraw/zinc/76/80/93/554768093.db2.gz PDCGQRPJWRPGAV-YDZHTSKRSA-N 0 2 494.825 4.420 50 30 JIEALN Oc1c(Cl)cc(Br)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008872010 554768094 /nfs/dbraw/zinc/76/80/94/554768094.db2.gz PDCGQRPJWRPGAV-YDZHTSKRSA-N 0 2 494.825 4.420 50 30 JIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000013388858 555394401 /nfs/dbraw/zinc/39/44/01/555394401.db2.gz JARKWEXOXPYLPI-KHUIZHDGSA-N 0 2 457.552 4.083 50 30 JIEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000013388858 555394405 /nfs/dbraw/zinc/39/44/05/555394405.db2.gz JARKWEXOXPYLPI-KHUIZHDGSA-N 0 2 457.552 4.083 50 30 JIEALN O=C1/C(=C/c2cccc(Br)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000013638629 555546147 /nfs/dbraw/zinc/54/61/47/555546147.db2.gz VJDHMSBUUMJOHN-VAPWKZFCSA-N 0 2 464.322 4.298 50 30 JIEALN CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000038140894 563131228 /nfs/dbraw/zinc/13/12/28/563131228.db2.gz BBLUXZZGWWNAQT-UHFFFAOYSA-N 0 2 459.562 4.258 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000252598944 570084908 /nfs/dbraw/zinc/08/49/08/570084908.db2.gz DFDWXXZTFBZYRT-GOSISDBHSA-N 0 2 457.943 4.479 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000252598944 570084909 /nfs/dbraw/zinc/08/49/09/570084909.db2.gz DFDWXXZTFBZYRT-GOSISDBHSA-N 0 2 457.943 4.479 50 30 JIEALN Oc1c(Br)cc(C=NN2C(=S)N=NC2c2ccccc2)cc1Br ZINC000252599268 570084917 /nfs/dbraw/zinc/08/49/17/570084917.db2.gz DHUMZMCCYVOXHN-UHFFFAOYSA-N 0 2 454.147 4.347 50 30 JIEALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000252617892 570086880 /nfs/dbraw/zinc/08/68/80/570086880.db2.gz LAPHMWTWFSTLJL-UHFFFAOYSA-N 0 2 494.825 4.420 50 30 JIEALN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252617892 570086882 /nfs/dbraw/zinc/08/68/82/570086882.db2.gz LAPHMWTWFSTLJL-UHFFFAOYSA-N 0 2 494.825 4.420 50 30 JIEALN C#CCOc1c(CC=C)cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000015013096 518314389 /nfs/dbraw/zinc/31/43/89/518314389.db2.gz ZLVUTIZQWRUNFC-UNOMPAQXSA-N 0 2 464.905 4.064 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1OCC ZINC000015822791 519001969 /nfs/dbraw/zinc/00/19/69/519001969.db2.gz MZGIOLYCTCQHAO-UVTDQMKNSA-N 0 2 489.297 4.218 50 30 JIEALN CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(C(C)=O)c1 ZINC000006016518 522923411 /nfs/dbraw/zinc/92/34/11/522923411.db2.gz UNAFKZLBLWRTQK-FQEVSTJZSA-N 0 2 462.531 4.029 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000013942606 523164532 /nfs/dbraw/zinc/16/45/32/523164532.db2.gz HEXCUYZXGUKUMU-NRSPTQNISA-N 0 2 493.976 4.220 50 30 JIEALN COc1ccc(-c2csc([C@@H](C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000009223645 523169934 /nfs/dbraw/zinc/16/99/34/523169934.db2.gz GXRXCRZZXNTYAS-INIZCTEOSA-N 0 2 468.531 4.272 50 30 JIEALN COc1ccc(-c2csc(C(C#N)C(=O)Cc3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000009223645 523169958 /nfs/dbraw/zinc/16/99/58/523169958.db2.gz GXRXCRZZXNTYAS-INIZCTEOSA-N 0 2 468.531 4.272 50 30 JIEALN Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000016115193 526239673 /nfs/dbraw/zinc/23/96/73/526239673.db2.gz YBQQSRIBRXFVBJ-PSZYXBCASA-N 0 2 486.553 4.165 50 30 JIEALN Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000016115193 526239680 /nfs/dbraw/zinc/23/96/80/526239680.db2.gz YBQQSRIBRXFVBJ-PSZYXBCASA-N 0 2 486.553 4.165 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 ZINC000009963772 526401119 /nfs/dbraw/zinc/40/11/19/526401119.db2.gz HJMPNFMWCFUJGS-INIZCTEOSA-N 0 2 470.963 4.425 50 30 JIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3c(=O)n2Cc2ccco2)n1 ZINC000009963772 526401126 /nfs/dbraw/zinc/40/11/26/526401126.db2.gz HJMPNFMWCFUJGS-INIZCTEOSA-N 0 2 470.963 4.425 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1 ZINC000009075540 527186635 /nfs/dbraw/zinc/18/66/35/527186635.db2.gz HBXMJSOSXAIOCD-SBUZPKSBSA-N 0 2 465.760 4.053 50 30 JIEALN O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1 ZINC000009075540 527186643 /nfs/dbraw/zinc/18/66/43/527186643.db2.gz HBXMJSOSXAIOCD-SBUZPKSBSA-N 0 2 465.760 4.053 50 30 JIEALN CCCCCS(=O)(=O)/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000101219216 569787269 /nfs/dbraw/zinc/78/72/69/569787269.db2.gz SVASJGZHIHBVNM-DRGFOCDESA-N 0 2 459.593 4.040 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1 ZINC000102736363 130280505 /nfs/dbraw/zinc/28/05/05/130280505.db2.gz PWEBUZBFEMOVOT-HVESIFNPSA-N 0 2 459.886 4.274 50 30 JIEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O ZINC000016158338 519124974 /nfs/dbraw/zinc/12/49/74/519124974.db2.gz MWTFFLAEERCKID-UVTDQMKNSA-N 0 2 461.301 4.493 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000033499124 527184931 /nfs/dbraw/zinc/18/49/31/527184931.db2.gz IZIFBFWDEDIKEX-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000033499124 527184938 /nfs/dbraw/zinc/18/49/38/527184938.db2.gz IZIFBFWDEDIKEX-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)[C@H]1c1ccc(O)cc1 ZINC000102548227 536854426 /nfs/dbraw/zinc/85/44/26/536854426.db2.gz AKTQJJAGVSNQJC-SBXHHDGASA-N 0 2 459.498 4.039 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008383250 554566090 /nfs/dbraw/zinc/56/60/90/554566090.db2.gz RSQRGONELJROGG-QRVIBDJDSA-N 0 2 450.374 4.311 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008383250 554566091 /nfs/dbraw/zinc/56/60/91/554566091.db2.gz RSQRGONELJROGG-QRVIBDJDSA-N 0 2 450.374 4.311 50 30 JIEALN CNc1nc(N=NCc2cc(Br)c(O)c(Br)c2)nc(Nc2ccccc2)n1 ZINC000008809763 554688950 /nfs/dbraw/zinc/68/89/50/554688950.db2.gz USCUKSGUVMRNPH-ZVBGSRNCSA-N 0 2 493.163 4.334 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C ZINC000008996782 554858031 /nfs/dbraw/zinc/85/80/31/554858031.db2.gz DLQMVKWMESFYRC-QGZVFWFLSA-N 0 2 470.478 4.452 50 30 JIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000013388856 555394457 /nfs/dbraw/zinc/39/44/57/555394457.db2.gz JARKWEXOXPYLPI-ZPKJPUMHSA-N 0 2 457.552 4.083 50 30 JIEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000013388856 555394462 /nfs/dbraw/zinc/39/44/62/555394462.db2.gz JARKWEXOXPYLPI-ZPKJPUMHSA-N 0 2 457.552 4.083 50 30 JIEALN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@H](C)O1 ZINC000032682276 556470505 /nfs/dbraw/zinc/47/05/05/556470505.db2.gz FBAYATNHQDKOIW-MRUHUIDDSA-N 0 2 499.589 4.237 50 30 JIEALN CCc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000100973060 569778180 /nfs/dbraw/zinc/77/81/80/569778180.db2.gz SYZVALOHWVYMHB-SIHNDCSESA-N 0 2 493.610 4.471 50 30 JIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000103722626 569837433 /nfs/dbraw/zinc/83/74/33/569837433.db2.gz VJEWHEGSGNEICD-HLGQQVFSSA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000103722626 569837434 /nfs/dbraw/zinc/83/74/34/569837434.db2.gz VJEWHEGSGNEICD-HLGQQVFSSA-N 0 2 462.369 4.438 50 30 JIEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1)C(C)C ZINC000252598233 570084789 /nfs/dbraw/zinc/08/47/89/570084789.db2.gz CYNMZILQFUWMJF-ZDUSSCGKSA-N 0 2 458.325 4.080 50 30 JIEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(I)cc2)S1)C(C)C ZINC000252598233 570084790 /nfs/dbraw/zinc/08/47/90/570084790.db2.gz CYNMZILQFUWMJF-ZDUSSCGKSA-N 0 2 458.325 4.080 50 30 JIEALN N#Cc1ccccc1COc1ccccc1C=C1C(=O)NC(=O)N(c2ccc3c(c2)OCO3)C1=O ZINC000001097108 194023444 /nfs/dbraw/zinc/02/34/44/194023444.db2.gz JWRXQTXGAMFODQ-RGVLZGJSSA-N 0 2 467.437 4.373 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000002986888 519001954 /nfs/dbraw/zinc/00/19/54/519001954.db2.gz CGHXUGZPFNBQCE-LFIBNONCSA-N 0 2 485.334 4.251 50 30 JIEALN C=CCSc1nc(O)c(C(c2ccc(C(C)C)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000012382950 519080114 /nfs/dbraw/zinc/08/01/14/519080114.db2.gz HJGBWUMUEIPBPK-UHFFFAOYSA-N 0 2 498.630 4.124 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000008564911 519735592 /nfs/dbraw/zinc/73/55/92/519735592.db2.gz DFDWXXZTFBZYRT-XIMCHAMWSA-N 0 2 457.943 4.479 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000008564911 519735595 /nfs/dbraw/zinc/73/55/95/519735595.db2.gz DFDWXXZTFBZYRT-XIMCHAMWSA-N 0 2 457.943 4.479 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000009850287 521465653 /nfs/dbraw/zinc/46/56/53/521465653.db2.gz VKOKHHMOYUZGEV-UEAMBXKFSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2CC)cc1 ZINC000009850287 521465659 /nfs/dbraw/zinc/46/56/59/521465659.db2.gz VKOKHHMOYUZGEV-UEAMBXKFSA-N 0 2 459.955 4.497 50 30 JIEALN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(I)cc1 ZINC000000826323 553788365 /nfs/dbraw/zinc/78/83/65/553788365.db2.gz HAEJSXCNSYJAIC-QGZVFWFLSA-N 0 2 451.304 4.068 50 30 JIEALN C=CCc1ccccc1OCCn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002221029 554101040 /nfs/dbraw/zinc/10/10/40/554101040.db2.gz HHCRWBWJQFEVSM-XLNRJJMWSA-N 0 2 459.477 4.101 50 30 JIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008837456 554738363 /nfs/dbraw/zinc/73/83/63/554738363.db2.gz ORGYBXALYVPUTL-JBCNATCCSA-N 0 2 475.372 4.137 50 30 JIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1 ZINC000008837456 554738365 /nfs/dbraw/zinc/73/83/65/554738365.db2.gz ORGYBXALYVPUTL-JBCNATCCSA-N 0 2 475.372 4.137 50 30 JIEALN Cc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 ZINC000015857615 556025206 /nfs/dbraw/zinc/02/52/06/556025206.db2.gz CLHUMFVVQXQMPS-WMPMWDHYSA-N 0 2 463.538 4.184 50 30 JIEALN Cc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 ZINC000015857615 556025208 /nfs/dbraw/zinc/02/52/08/556025208.db2.gz CLHUMFVVQXQMPS-WMPMWDHYSA-N 0 2 463.538 4.184 50 30 JIEALN COc1cc(Cl)c(C)cc1-n1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O ZINC000015910709 556064519 /nfs/dbraw/zinc/06/45/19/556064519.db2.gz YQBOAARBXAHYGD-UHFFFAOYSA-N 0 2 473.710 4.379 50 30 JIEALN CC[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000017136182 556223828 /nfs/dbraw/zinc/22/38/28/556223828.db2.gz BQIPIBWLYQQZRQ-INIZCTEOSA-N 0 2 465.453 4.066 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000100918749 569775763 /nfs/dbraw/zinc/77/57/63/569775763.db2.gz ATRNFVLPZPTVNM-LQUAGZSJSA-N 0 2 497.573 4.356 50 30 JIEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C#N)cc1 ZINC000136918695 569864736 /nfs/dbraw/zinc/86/47/36/569864736.db2.gz QIAMDMGCPODJSV-UHFFFAOYSA-N 0 2 461.525 4.313 50 30 JIEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br ZINC000009259979 518319694 /nfs/dbraw/zinc/31/96/94/518319694.db2.gz XCHOPZLJZQNYPG-DHDCSXOGSA-N 0 2 473.710 4.089 50 30 JIEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC ZINC000033350011 518321468 /nfs/dbraw/zinc/32/14/68/518321468.db2.gz LDVNOWWHTJYEMX-WJDWOHSUSA-N 0 2 469.291 4.285 50 30 JIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccco3)[C@H]2c2ccccc2)nc1C ZINC000016741881 522418237 /nfs/dbraw/zinc/41/82/37/522418237.db2.gz DQYIPTVXYAOYIY-DOJUMQAQSA-N 0 2 450.472 4.014 50 30 JIEALN COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000016677685 524016754 /nfs/dbraw/zinc/01/67/54/524016754.db2.gz NVZLLDRIIHYVIL-QFIPXVFZSA-N 0 2 489.553 4.236 50 30 JIEALN COc1ccc(Cl)cc1/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000001041426 553901294 /nfs/dbraw/zinc/90/12/94/553901294.db2.gz DTAUICHJAHTHBD-HNNXBMFYSA-N 0 2 473.860 4.495 50 30 JIEALN COc1ccc(Cl)cc1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000001041426 553901296 /nfs/dbraw/zinc/90/12/96/553901296.db2.gz DTAUICHJAHTHBD-HNNXBMFYSA-N 0 2 473.860 4.495 50 30 JIEALN Oc1c(Br)cc(Br)cc1C=N[N-]c1[nH+]cnc2c1cnn2-c1ccccc1 ZINC000013512075 555483507 /nfs/dbraw/zinc/48/35/07/555483507.db2.gz DYMAONZNLPETFV-LIMNOBDPSA-N 0 2 488.143 4.492 50 30 JIEALN CC[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000019827541 556397123 /nfs/dbraw/zinc/39/71/23/556397123.db2.gz NNUYQRBKUIVHPF-MRXNPFEDSA-N 0 2 466.346 4.354 50 30 JIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)s1 ZINC000100658739 569766267 /nfs/dbraw/zinc/76/62/67/569766267.db2.gz YDNGDMLEQXFSSN-QXMHVHEDSA-N 0 2 493.408 4.472 50 30 JIEALN CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000100670015 569766429 /nfs/dbraw/zinc/76/64/29/569766429.db2.gz WLDTYDRZRRGQAM-BUHFOSPRSA-N 0 2 452.536 4.101 50 30 JIEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O ZINC000101219087 569787354 /nfs/dbraw/zinc/78/73/54/569787354.db2.gz AYQKTYNIBDAWFS-LRJXLTTPSA-N 0 2 479.583 4.217 50 30 JIEALN CCOc1ccc(NC(=O)CC2SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000252631177 570089373 /nfs/dbraw/zinc/08/93/73/570089373.db2.gz VJEWHEGSGNEICD-KRWDZBQOSA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1ccc(NC(=O)C[C@@H]2SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000252631177 570089375 /nfs/dbraw/zinc/08/93/75/570089375.db2.gz VJEWHEGSGNEICD-KRWDZBQOSA-N 0 2 462.369 4.438 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000009601463 521464291 /nfs/dbraw/zinc/46/42/91/521464291.db2.gz PUNOKCFHRFDOBU-FDHBPBSMSA-N 0 2 469.563 4.242 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000009601463 521464306 /nfs/dbraw/zinc/46/43/06/521464306.db2.gz PUNOKCFHRFDOBU-FDHBPBSMSA-N 0 2 469.563 4.242 50 30 JIEALN COCc1cc(C)nc(N=NCc2cc(Br)c(O)c(Br)c2)c1C#N ZINC000009144457 522917716 /nfs/dbraw/zinc/91/77/16/522917716.db2.gz ZONWXMJRDOQLST-IFRROFPPSA-N 0 2 454.122 4.085 50 30 JIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 ZINC000016115027 525087462 /nfs/dbraw/zinc/08/74/62/525087462.db2.gz DXORUWAEKZJCKU-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 ZINC000016115027 525087472 /nfs/dbraw/zinc/08/74/72/525087472.db2.gz DXORUWAEKZJCKU-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1cccnc1 ZINC000009087720 526321638 /nfs/dbraw/zinc/32/16/38/526321638.db2.gz ZHLUWKJIVUVZLH-CNHKJKLMSA-N 0 2 455.135 4.115 50 30 JIEALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(C#N)c3)s2)c1NC(=O)C1CC1 ZINC000033306643 526460263 /nfs/dbraw/zinc/46/02/63/526460263.db2.gz KIHREEFRDPCPAK-VQHVLOKHSA-N 0 2 454.533 4.236 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1 ZINC000008825819 554714544 /nfs/dbraw/zinc/71/45/44/554714544.db2.gz PGOKZZMTWJGRPJ-SFHVURJKSA-N 0 2 464.547 4.317 50 30 JIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1 ZINC000008825819 554714545 /nfs/dbraw/zinc/71/45/45/554714545.db2.gz PGOKZZMTWJGRPJ-SFHVURJKSA-N 0 2 464.547 4.317 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1 ZINC000013838603 555630656 /nfs/dbraw/zinc/63/06/56/555630656.db2.gz VFLVZKVPRMBNMB-UEAMBXKFSA-N 0 2 459.955 4.415 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1 ZINC000013838603 555630659 /nfs/dbraw/zinc/63/06/59/555630659.db2.gz VFLVZKVPRMBNMB-UEAMBXKFSA-N 0 2 459.955 4.415 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000015857469 556025210 /nfs/dbraw/zinc/02/52/10/556025210.db2.gz ZRKHNJSBINVBEP-TVYAFPLLSA-N 0 2 476.533 4.355 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000015857469 556025212 /nfs/dbraw/zinc/02/52/12/556025212.db2.gz ZRKHNJSBINVBEP-TVYAFPLLSA-N 0 2 476.533 4.355 50 30 JIEALN CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100092296 569752740 /nfs/dbraw/zinc/75/27/40/569752740.db2.gz WTGBFFKAOXOXMO-INIZCTEOSA-N 0 2 497.907 4.406 50 30 JIEALN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000100338484 569757733 /nfs/dbraw/zinc/75/77/33/569757733.db2.gz JQCMBLWMZOVHJE-PFONDFGASA-N 0 2 460.515 4.248 50 30 JIEALN CC(C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(O)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100991148 569778683 /nfs/dbraw/zinc/77/86/83/569778683.db2.gz LUFFATYZEHCUEV-MRXNPFEDSA-N 0 2 456.524 4.085 50 30 JIEALN O=C(CC1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000102921467 569826849 /nfs/dbraw/zinc/82/68/49/569826849.db2.gz SEUXQQCRRPZVCH-JHGXHUTESA-N 0 2 477.633 4.098 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 ZINC000012378805 519735828 /nfs/dbraw/zinc/73/58/28/519735828.db2.gz QCMMVPPFUUNAKA-NPLHSSQESA-N 0 2 492.388 4.292 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 ZINC000012378805 519735829 /nfs/dbraw/zinc/73/58/29/519735829.db2.gz QCMMVPPFUUNAKA-NPLHSSQESA-N 0 2 492.388 4.292 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846323 521500334 /nfs/dbraw/zinc/50/03/34/521500334.db2.gz QTQFDZRMNKQRPC-UEAMBXKFSA-N 0 2 459.955 4.415 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846323 521500342 /nfs/dbraw/zinc/50/03/42/521500342.db2.gz QTQFDZRMNKQRPC-UEAMBXKFSA-N 0 2 459.955 4.415 50 30 JIEALN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@H](C)O1 ZINC000032682272 525048754 /nfs/dbraw/zinc/04/87/54/525048754.db2.gz FBAYATNHQDKOIW-VWKPWSFCSA-N 0 2 499.589 4.237 50 30 JIEALN COc1cccc(/C=C2\Oc3c(ccc(O)c3CN3CCN(c4ccccc4F)CC3)C2=O)c1OC ZINC000041585456 525767646 /nfs/dbraw/zinc/76/76/46/525767646.db2.gz FZEJKJOURYFERH-XYGWBWBKSA-N 0 2 490.531 4.487 50 30 JIEALN COc1cccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 ZINC000016115696 525772238 /nfs/dbraw/zinc/77/22/38/525772238.db2.gz FGZYEYDTPKYNMM-PSZYXBCASA-N 0 2 488.569 4.225 50 30 JIEALN COc1cccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 ZINC000016115696 525772249 /nfs/dbraw/zinc/77/22/49/525772249.db2.gz FGZYEYDTPKYNMM-PSZYXBCASA-N 0 2 488.569 4.225 50 30 JIEALN O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000015658834 526374284 /nfs/dbraw/zinc/37/42/84/526374284.db2.gz XIYUKTRCGHYISQ-JOCHJYFZSA-N 0 2 491.544 4.409 50 30 JIEALN O=C1N/C(=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)SC1=Cc1ccc2c(c1)OCO2 ZINC000025573457 556222182 /nfs/dbraw/zinc/22/21/82/556222182.db2.gz URZHLYXXGMKVSW-REZTVBANSA-N 0 2 467.488 4.034 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000002936397 194174033 /nfs/dbraw/zinc/17/40/33/194174033.db2.gz AVKXCDSWLPVFOM-OQLLNIDSSA-N 0 2 491.725 4.342 50 30 JIEALN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000012421523 518772109 /nfs/dbraw/zinc/77/21/09/518772109.db2.gz XWPFGUWKKWLICU-UHFFFAOYSA-N 0 2 451.573 4.329 50 30 JIEALN C[NH+]=C(Nc1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000006014704 554499859 /nfs/dbraw/zinc/49/98/59/554499859.db2.gz IIOQRTBDMZUFNT-HNNXBMFYSA-N 0 2 452.319 4.155 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741873 554644645 /nfs/dbraw/zinc/64/46/45/554644645.db2.gz KAJNFWFGOXQAOM-LKKXKRCMSA-N 0 2 465.760 4.053 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741873 554644648 /nfs/dbraw/zinc/64/46/48/554644648.db2.gz KAJNFWFGOXQAOM-LKKXKRCMSA-N 0 2 465.760 4.053 50 30 JIEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000100553785 569764447 /nfs/dbraw/zinc/76/44/47/569764447.db2.gz YKRYGMUMLGGXKD-NQIIRXRSSA-N 0 2 493.976 4.429 50 30 JIEALN N#C[C@H](C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000048361535 569845996 /nfs/dbraw/zinc/84/59/96/569845996.db2.gz ODSZSNKKSYJZLD-WLEBTQASSA-N 0 2 478.599 4.094 50 30 JIEALN N#CC(C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000048361535 569845997 /nfs/dbraw/zinc/84/59/97/569845997.db2.gz ODSZSNKKSYJZLD-WLEBTQASSA-N 0 2 478.599 4.094 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(O)cc1 ZINC000102485954 130139755 /nfs/dbraw/zinc/13/97/55/130139755.db2.gz BMVDIESKRYXDSY-NPJIAGGLSA-N 0 2 473.525 4.348 50 30 JIEALN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000009259551 518317527 /nfs/dbraw/zinc/31/75/27/518317527.db2.gz JBUBWLHISWZKEY-MHWRWJLKSA-N 0 2 459.285 4.071 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 ZINC000012342988 519735686 /nfs/dbraw/zinc/73/56/86/519735686.db2.gz QCMMVPPFUUNAKA-KQCGQVILSA-N 0 2 492.388 4.292 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)c1 ZINC000012342988 519735689 /nfs/dbraw/zinc/73/56/89/519735689.db2.gz QCMMVPPFUUNAKA-KQCGQVILSA-N 0 2 492.388 4.292 50 30 JIEALN COc1cccc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 ZINC000016115694 525772328 /nfs/dbraw/zinc/77/23/28/525772328.db2.gz FGZYEYDTPKYNMM-YABPMDJWSA-N 0 2 488.569 4.225 50 30 JIEALN COc1cccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c1OCc1ccccc1 ZINC000016115694 525772336 /nfs/dbraw/zinc/77/23/36/525772336.db2.gz FGZYEYDTPKYNMM-YABPMDJWSA-N 0 2 488.569 4.225 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 ZINC000016115370 527143077 /nfs/dbraw/zinc/14/30/77/527143077.db2.gz RXJGTNCQASNUTJ-SYOQMXFQSA-N 0 2 458.543 4.216 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 ZINC000016115370 527143087 /nfs/dbraw/zinc/14/30/87/527143087.db2.gz RXJGTNCQASNUTJ-SYOQMXFQSA-N 0 2 458.543 4.216 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 ZINC000016115841 527184431 /nfs/dbraw/zinc/18/44/31/527184431.db2.gz IAJJOJTVTWMCTP-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 ZINC000016115841 527184437 /nfs/dbraw/zinc/18/44/37/527184437.db2.gz IAJJOJTVTWMCTP-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN O=[N+]([O-])c1ccc(O/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1 ZINC000002019790 554008918 /nfs/dbraw/zinc/00/89/18/554008918.db2.gz XTFNPKDYCLFGPV-OMCISZLKSA-N 0 2 461.022 4.147 50 30 in-vitro JIEALN C=CCOc1c(Br)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3CC)C2=O)cc1OC ZINC000006574301 554552077 /nfs/dbraw/zinc/55/20/77/554552077.db2.gz CGHXUGZPFNBQCE-WJDWOHSUSA-N 0 2 485.334 4.251 50 30 JIEALN O=C1NN=C(CSc2ccc(Br)cc2)C1=NNc1ccc(Br)cc1 ZINC000008396735 554571703 /nfs/dbraw/zinc/57/17/03/554571703.db2.gz OYTPICMRMNTHIW-UHFFFAOYSA-N 0 2 468.174 4.258 50 30 JIEALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 ZINC000009263181 555038011 /nfs/dbraw/zinc/03/80/11/555038011.db2.gz VJNRWDWSBMJAAH-OYKKKHCWSA-N 0 2 476.492 4.236 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000015857472 556025217 /nfs/dbraw/zinc/02/52/17/556025217.db2.gz ZRKHNJSBINVBEP-QYJQOTDOSA-N 0 2 476.533 4.355 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(F)cc2)NC1=O)Nc1ccccc1 ZINC000015857472 556025218 /nfs/dbraw/zinc/02/52/18/556025218.db2.gz ZRKHNJSBINVBEP-QYJQOTDOSA-N 0 2 476.533 4.355 50 30 JIEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(=NNS(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 ZINC000018191893 556301265 /nfs/dbraw/zinc/30/12/65/556301265.db2.gz LLVSXCZZHHITNR-LVWGJNHUSA-N 0 2 466.950 4.271 50 30 JIEALN CCc1nc2c(cc(C)nc2C)n1-c1ccc(CCNC(O)=NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000038228051 563133497 /nfs/dbraw/zinc/13/34/97/563133497.db2.gz HZVLFTCYCLXTGV-UHFFFAOYSA-N 0 2 491.617 4.343 50 30 investigational JIEALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C#N)c3)c2)sc1C(=O)N1CCCCC1 ZINC000065117134 569667002 /nfs/dbraw/zinc/66/70/02/569667002.db2.gz ZUNZRIJQLVPQIJ-UHFFFAOYSA-N 0 2 472.617 4.479 50 30 JIEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000100553789 569764452 /nfs/dbraw/zinc/76/44/52/569764452.db2.gz YKRYGMUMLGGXKD-WIYYLYMNSA-N 0 2 493.976 4.429 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000015231908 521499862 /nfs/dbraw/zinc/49/98/62/521499862.db2.gz MKULWHVFDSJFHZ-MRXNPFEDSA-N 0 2 465.453 4.130 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3cccc(C(F)(F)F)c3)NC2=O)cc1 ZINC000015231908 521499875 /nfs/dbraw/zinc/49/98/75/521499875.db2.gz MKULWHVFDSJFHZ-MRXNPFEDSA-N 0 2 465.453 4.130 50 30 JIEALN C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1O ZINC000001169907 553922238 /nfs/dbraw/zinc/92/22/38/553922238.db2.gz KNUSMYZJNDLIJU-DHDCSXOGSA-N 0 2 461.301 4.493 50 30 JIEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1ccccn1 ZINC000001272217 553939361 /nfs/dbraw/zinc/93/93/61/553939361.db2.gz PZEXTXZCSNSBGZ-CNHKJKLMSA-N 0 2 455.135 4.115 50 30 JIEALN Oc1c(Br)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000008386781 554569600 /nfs/dbraw/zinc/56/96/00/554569600.db2.gz LAPHMWTWFSTLJL-YDZHTSKRSA-N 0 2 494.825 4.420 50 30 JIEALN Oc1c(Br)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000008386781 554569602 /nfs/dbraw/zinc/56/96/02/554569602.db2.gz LAPHMWTWFSTLJL-YDZHTSKRSA-N 0 2 494.825 4.420 50 30 JIEALN CC[NH+]=C(Nc1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008456644 554600488 /nfs/dbraw/zinc/60/04/88/554600488.db2.gz BQIPIBWLYQQZRQ-MRXNPFEDSA-N 0 2 465.453 4.066 50 30 JIEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000008817999 554701179 /nfs/dbraw/zinc/70/11/79/554701179.db2.gz HRZBGMXZWFINQR-OAHLLOKOSA-N 0 2 460.284 4.223 50 30 JIEALN C=CCc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000013943718 555654764 /nfs/dbraw/zinc/65/47/64/555654764.db2.gz SRJPTLINWYYKJR-PTGBLXJZSA-N 0 2 485.496 4.243 50 30 JIEALN C=CCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000065074587 569657195 /nfs/dbraw/zinc/65/71/95/569657195.db2.gz RLPOGTCZWZPDND-UHFFFAOYSA-N 0 2 494.392 4.415 50 30 JIEALN C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OCC ZINC000015821564 518319870 /nfs/dbraw/zinc/31/98/70/518319870.db2.gz WNQAEKWCCRSMRL-GDNBJRDFSA-N 0 2 492.837 4.436 50 30 JIEALN C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000002972872 519003992 /nfs/dbraw/zinc/00/39/92/519003992.db2.gz QNHROZMDABMMKY-OVCLIPMQSA-N 0 2 491.725 4.342 50 30 JIEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000009310906 519014540 /nfs/dbraw/zinc/01/45/40/519014540.db2.gz XKINROGJFDHPAV-GZTJUZNOSA-N 0 2 455.308 4.297 50 30 JIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccco3)[C@@H]2c2ccccc2)nc1C ZINC000016741880 522420284 /nfs/dbraw/zinc/42/02/84/522420284.db2.gz DQYIPTVXYAOYIY-ZGKFYVQTSA-N 0 2 450.472 4.014 50 30 JIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000013388867 555394533 /nfs/dbraw/zinc/39/45/33/555394533.db2.gz KZCMHESSHQICJF-LRVSTDGRSA-N 0 2 457.552 4.083 50 30 JIEALN CCc1ccc(S(=O)(=O)/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000013843538 555632663 /nfs/dbraw/zinc/63/26/63/555632663.db2.gz SYZVALOHWVYMHB-MCMRFMRISA-N 0 2 493.610 4.471 50 30 JIEALN O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000013132848 556359145 /nfs/dbraw/zinc/35/91/45/556359145.db2.gz RCPVSLMJYLZQQW-UOODYVSWSA-N 0 2 483.546 4.048 50 30 JIEALN O=C([O-])c1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]CCc3ccccc3)C2=O)cc1 ZINC000095531870 569725511 /nfs/dbraw/zinc/72/55/11/569725511.db2.gz XIYUKTRCGHYISQ-QFIPXVFZSA-N 0 2 491.544 4.409 50 30 JIEALN CC1=NN(c2ccc(I)cc2)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000100552426 569764316 /nfs/dbraw/zinc/76/43/16/569764316.db2.gz OOTQLSXFVKVZEB-YBEGLDIGSA-N 0 2 474.327 4.432 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000100555141 569764439 /nfs/dbraw/zinc/76/44/39/569764439.db2.gz NXLQOMUXTQZJLR-GHTZIAJQSA-N 0 2 493.976 4.429 50 30 JIEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000103722630 569837468 /nfs/dbraw/zinc/83/74/68/569837468.db2.gz VJEWHEGSGNEICD-DVCONVQISA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000103722630 569837469 /nfs/dbraw/zinc/83/74/69/569837469.db2.gz VJEWHEGSGNEICD-DVCONVQISA-N 0 2 462.369 4.438 50 30 JIEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(I)cc2)S1)C(C)C ZINC000252598232 570084766 /nfs/dbraw/zinc/08/47/66/570084766.db2.gz CYNMZILQFUWMJF-CYBMUJFWSA-N 0 2 458.325 4.080 50 30 JIEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(I)cc2)S1)C(C)C ZINC000252598232 570084767 /nfs/dbraw/zinc/08/47/67/570084767.db2.gz CYNMZILQFUWMJF-CYBMUJFWSA-N 0 2 458.325 4.080 50 30 JIEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000013388865 520860245 /nfs/dbraw/zinc/86/02/45/520860245.db2.gz KZCMHESSHQICJF-NVWMPKGRSA-N 0 2 457.552 4.083 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008779339 554676590 /nfs/dbraw/zinc/67/65/90/554676590.db2.gz UDVMMVHZKNFSBU-QGZVFWFLSA-N 0 2 497.485 4.221 50 30 JIEALN N#Cc1cccc(S(=O)(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 ZINC000016044554 556124614 /nfs/dbraw/zinc/12/46/14/556124614.db2.gz YLGQVDDZVXVLBW-UHFFFAOYSA-N 0 2 482.370 4.467 50 30 JIEALN CSc1[nH]c(=O)c(C(=O)NCc2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1C#N ZINC000024745754 556147731 /nfs/dbraw/zinc/14/77/31/556147731.db2.gz HZCWQNYJGJXRLC-UHFFFAOYSA-N 0 2 459.506 4.303 50 30 JIEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000100553793 569764444 /nfs/dbraw/zinc/76/44/44/569764444.db2.gz YKRYGMUMLGGXKD-GHTZIAJQSA-N 0 2 493.976 4.429 50 30 JIEALN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100918716 569775770 /nfs/dbraw/zinc/77/57/70/569775770.db2.gz RCPVSLMJYLZQQW-FXFSXJFASA-N 0 2 483.546 4.048 50 30 JIEALN CC(C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(O)c([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100991145 569778735 /nfs/dbraw/zinc/77/87/35/569778735.db2.gz LUFFATYZEHCUEV-INIZCTEOSA-N 0 2 456.524 4.085 50 30 JIEALN COc1cc(NC(=O)CC2SC(=Nc3ccc(F)cc3)N(C)C2=O)c(OC)cc1Cl ZINC000252610523 570086062 /nfs/dbraw/zinc/08/60/62/570086062.db2.gz IBYQEQZJABGZKJ-QGZVFWFLSA-N 0 2 451.907 4.086 50 30 JIEALN COc1cc(NC(=O)C[C@H]2SC(=Nc3ccc(F)cc3)N(C)C2=O)c(OC)cc1Cl ZINC000252610523 570086064 /nfs/dbraw/zinc/08/60/64/570086064.db2.gz IBYQEQZJABGZKJ-QGZVFWFLSA-N 0 2 451.907 4.086 50 30 JIEALN CCOc1ccc(NC(=O)CC2SC(=Nc3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000252613391 570086334 /nfs/dbraw/zinc/08/63/34/570086334.db2.gz JARKWEXOXPYLPI-FQEVSTJZSA-N 0 2 457.552 4.083 50 30 JIEALN CCOc1ccc(NC(=O)C[C@@H]2SC(=Nc3ccc(OC)cc3OC)N(CC)C2=O)cc1 ZINC000252613391 570086335 /nfs/dbraw/zinc/08/63/35/570086335.db2.gz JARKWEXOXPYLPI-FQEVSTJZSA-N 0 2 457.552 4.083 50 30 JIEALN CCOc1ccc(N=C2SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000252617736 570086843 /nfs/dbraw/zinc/08/68/43/570086843.db2.gz KZCMHESSHQICJF-HXUWFJFHSA-N 0 2 457.552 4.083 50 30 JIEALN O=C(CC1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000003327362 194283697 /nfs/dbraw/zinc/28/36/97/194283697.db2.gz SEUXQQCRRPZVCH-BIBRTQAFSA-N 0 2 477.633 4.098 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1ccc(Cl)cc1 ZINC000102749523 130289613 /nfs/dbraw/zinc/28/96/13/130289613.db2.gz VBGQWNYTAPQJEH-GROYHEBESA-N 0 2 459.886 4.274 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 ZINC000012378801 518461728 /nfs/dbraw/zinc/46/17/28/518461728.db2.gz FILSFLMBQHTQMG-HWYIRHLISA-N 0 2 453.326 4.473 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 ZINC000012378801 518461732 /nfs/dbraw/zinc/46/17/32/518461732.db2.gz FILSFLMBQHTQMG-HWYIRHLISA-N 0 2 453.326 4.473 50 30 JIEALN CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)o2)cc1 ZINC000016115528 521460323 /nfs/dbraw/zinc/46/03/23/521460323.db2.gz IZXCQPKDLIKBPN-YNYZQSIGSA-N 0 2 490.541 4.074 50 30 JIEALN CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)cc1 ZINC000016115528 521460327 /nfs/dbraw/zinc/46/03/27/521460327.db2.gz IZXCQPKDLIKBPN-YNYZQSIGSA-N 0 2 490.541 4.074 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC ZINC000015226073 523359973 /nfs/dbraw/zinc/35/99/73/523359973.db2.gz VGJRVCKCFHWCMW-JMJNUIHMSA-N 0 2 474.970 4.006 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC ZINC000015226073 523360005 /nfs/dbraw/zinc/36/00/05/523360005.db2.gz VGJRVCKCFHWCMW-JMJNUIHMSA-N 0 2 474.970 4.006 50 30 JIEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 ZINC000016115036 523441009 /nfs/dbraw/zinc/44/10/09/523441009.db2.gz XOQCMFALRFVYGW-JEWPKMHUSA-N 0 2 488.569 4.225 50 30 JIEALN COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 ZINC000016115036 523441020 /nfs/dbraw/zinc/44/10/20/523441020.db2.gz XOQCMFALRFVYGW-JEWPKMHUSA-N 0 2 488.569 4.225 50 30 JIEALN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)NN(c2cc(Cl)cc(Cl)c2)C1=O ZINC000016249450 525533945 /nfs/dbraw/zinc/53/39/45/525533945.db2.gz CSPKREDQWPFCCC-CXUHLZMHSA-N 0 2 478.295 4.141 50 30 JIEALN Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1 ZINC000016115191 526240019 /nfs/dbraw/zinc/24/00/19/526240019.db2.gz YBQQSRIBRXFVBJ-YABPMDJWSA-N 0 2 486.553 4.165 50 30 JIEALN Cc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1 ZINC000016115191 526240025 /nfs/dbraw/zinc/24/00/25/526240025.db2.gz YBQQSRIBRXFVBJ-YABPMDJWSA-N 0 2 486.553 4.165 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 ZINC000009980168 526426920 /nfs/dbraw/zinc/42/69/20/526426920.db2.gz OGXRZXVLVAMFER-QGZVFWFLSA-N 0 2 475.555 4.397 50 30 JIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 ZINC000009980168 526426924 /nfs/dbraw/zinc/42/69/24/526426924.db2.gz OGXRZXVLVAMFER-QGZVFWFLSA-N 0 2 475.555 4.397 50 30 JIEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000102748370 536545758 /nfs/dbraw/zinc/54/57/58/536545758.db2.gz FDVNYFASVUINII-GROYHEBESA-N 0 2 459.886 4.274 50 30 JIEALN Oc1c(Br)cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c(O)c1Br ZINC000000805195 553784486 /nfs/dbraw/zinc/78/44/86/553784486.db2.gz RUMPQGYSGMSMKV-CNHKJKLMSA-N 0 2 470.146 4.426 50 30 JIEALN N#Cc1ccccc1COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000008440535 569590075 /nfs/dbraw/zinc/59/00/75/569590075.db2.gz ZACFJUMKRQMURU-LPYMAVHISA-N 0 2 457.873 4.457 50 30 JIEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1OC ZINC000034766217 569658353 /nfs/dbraw/zinc/65/83/53/569658353.db2.gz AGOGRMNVBFNHKH-UHFFFAOYSA-N 0 2 488.466 4.085 50 30 JIEALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065116969 569666942 /nfs/dbraw/zinc/66/69/42/569666942.db2.gz FHIOGTBMMZWBCC-UHFFFAOYSA-N 0 2 458.590 4.089 50 30 JIEALN C=CCOc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221509 569739145 /nfs/dbraw/zinc/73/91/45/569739145.db2.gz CAGGLHMOTXLLIA-MRXNPFEDSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C=CCOc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221509 569739146 /nfs/dbraw/zinc/73/91/46/569739146.db2.gz CAGGLHMOTXLLIA-MRXNPFEDSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C[C@H]1CN(c2ccc(C(F)(F)F)cc2NC(O)=NS(=O)(=O)c2ccccc2F)C[C@H](C)O1 ZINC000036489948 569776353 /nfs/dbraw/zinc/77/63/53/569776353.db2.gz JQCIBECHAXDELD-STQMWFEESA-N 0 2 475.464 4.173 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1 ZINC000102736362 130280565 /nfs/dbraw/zinc/28/05/65/130280565.db2.gz PWEBUZBFEMOVOT-GROYHEBESA-N 0 2 459.886 4.274 50 30 JIEALN C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc(C)cc([N+](=O)[O-])c1O)c1ccccc1 ZINC000036099495 518472239 /nfs/dbraw/zinc/47/22/39/518472239.db2.gz QVZFZRUFDHPYPT-FGBVKBMJSA-N 0 2 471.473 4.142 50 30 JIEALN C=CCOc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000002972755 519007217 /nfs/dbraw/zinc/00/72/17/519007217.db2.gz NKUPQYIYAODJNA-LICLKQGHSA-N 0 2 485.334 4.306 50 30 JIEALN CCc1ccccc1NC(=O)CC1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O ZINC000012466686 521878073 /nfs/dbraw/zinc/87/80/73/521878073.db2.gz KFOAJUQQGCIRSV-POSAABMBSA-N 0 2 450.564 4.263 50 30 JIEALN CCc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O ZINC000012466686 521878097 /nfs/dbraw/zinc/87/80/97/521878097.db2.gz KFOAJUQQGCIRSV-POSAABMBSA-N 0 2 450.564 4.263 50 30 JIEALN N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1OCC(F)(F)F ZINC000008649028 526529136 /nfs/dbraw/zinc/52/91/36/526529136.db2.gz OHFUZGJQYFFPCQ-UHFFFAOYSA-N 0 2 499.345 4.149 50 30 JIEALN O=C1N=C(NN=C2S[C@@H](C=C(O)c3ccc4c(c3)CCCC4)C(=O)N2Cc2ccco2)CS1 ZINC000016779528 527142350 /nfs/dbraw/zinc/14/23/50/527142350.db2.gz VRWKFAKEXHDRDD-KYVIQDPYSA-N 0 2 482.587 4.001 50 30 JIEALN Oc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)c(O)c1Br ZINC000001226968 553936294 /nfs/dbraw/zinc/93/62/94/553936294.db2.gz FUOGBKUKBVUSCS-KEBDBYFISA-N 0 2 456.134 4.210 50 30 JIEALN CC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(=O)C(F)(F)F ZINC000002171751 554076934 /nfs/dbraw/zinc/07/69/34/554076934.db2.gz JEARSHYIUVOOAN-LSCVHKIXSA-N 0 2 494.887 4.462 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C ZINC000008738557 554640150 /nfs/dbraw/zinc/64/01/50/554640150.db2.gz HCZSUVZZLOISDH-KRWDZBQOSA-N 0 2 470.478 4.452 50 30 JIEALN CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cc1 ZINC000013425452 555399694 /nfs/dbraw/zinc/39/96/94/555399694.db2.gz WLDTYDRZRRGQAM-YPKPFQOOSA-N 0 2 452.536 4.101 50 30 JIEALN COc1ccc(Nc2nc(N=NCc3cccc([N+](=O)[O-])c3O)nc(Nc3ccccc3)n2)cc1 ZINC000020074199 555628068 /nfs/dbraw/zinc/62/80/68/555628068.db2.gz UKPSNGZENCVVKE-ZVHZXABRSA-N 0 2 472.465 4.427 50 30 JIEALN C=CCn1cc(-c2ccc3c(c2)OCCO3)nc1NS(=O)(=O)c1cccc(Br)c1 ZINC000016711750 556153980 /nfs/dbraw/zinc/15/39/80/556153980.db2.gz YGSFBPUVDZPJLY-UHFFFAOYSA-N 0 2 476.352 4.071 50 30 JIEALN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1 ZINC000032682270 556470410 /nfs/dbraw/zinc/47/04/10/556470410.db2.gz FBAYATNHQDKOIW-WHSLLNHNSA-N 0 2 499.589 4.237 50 30 JIEALN COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)c1 ZINC000100367942 569758236 /nfs/dbraw/zinc/75/82/36/569758236.db2.gz ZDFJTBJYMFLVQG-BUHFOSPRSA-N 0 2 460.515 4.248 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000100555138 569764523 /nfs/dbraw/zinc/76/45/23/569764523.db2.gz NXLQOMUXTQZJLR-RXVVDRJESA-N 0 2 493.976 4.429 50 30 JIEALN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612386 569777834 /nfs/dbraw/zinc/77/78/34/569777834.db2.gz ATUKQLWNKUPALA-NRFANRHFSA-N 0 2 496.361 4.500 50 30 JIEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O ZINC000101219085 569787301 /nfs/dbraw/zinc/78/73/01/569787301.db2.gz AYQKTYNIBDAWFS-JXDROGBKSA-N 0 2 479.583 4.217 50 30 JIEALN CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)o2)cc1 ZINC000016115530 521459177 /nfs/dbraw/zinc/45/91/77/521459177.db2.gz IZXCQPKDLIKBPN-YYHBXHNPSA-N 0 2 490.541 4.074 50 30 JIEALN CCOC(=O)c1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)cc1 ZINC000016115530 521459185 /nfs/dbraw/zinc/45/91/85/521459185.db2.gz IZXCQPKDLIKBPN-YYHBXHNPSA-N 0 2 490.541 4.074 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 ZINC000009846459 521463224 /nfs/dbraw/zinc/46/32/24/521463224.db2.gz NGIMZGNHNOOJNV-LWVPEANGSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 ZINC000009846459 521463235 /nfs/dbraw/zinc/46/32/35/521463235.db2.gz NGIMZGNHNOOJNV-LWVPEANGSA-N 0 2 459.955 4.497 50 30 JIEALN COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000015837376 523540175 /nfs/dbraw/zinc/54/01/75/523540175.db2.gz JQCMBLWMZOVHJE-CCEZHUSRSA-N 0 2 460.515 4.248 50 30 JIEALN O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000015895157 527185476 /nfs/dbraw/zinc/18/54/76/527185476.db2.gz PZYAPSZKCPFZFB-OAHLLOKOSA-N 0 2 455.353 4.215 50 30 JIEALN O=C(C[C@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000015895157 527185481 /nfs/dbraw/zinc/18/54/81/527185481.db2.gz PZYAPSZKCPFZFB-OAHLLOKOSA-N 0 2 455.353 4.215 50 30 JIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C ZINC000008741031 554643220 /nfs/dbraw/zinc/64/32/20/554643220.db2.gz UAZPKJFISWSKHY-MRXNPFEDSA-N 0 2 456.451 4.062 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1 ZINC000013658982 555555538 /nfs/dbraw/zinc/55/55/38/555555538.db2.gz HBXMJSOSXAIOCD-LKKXKRCMSA-N 0 2 465.760 4.053 50 30 JIEALN O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(Br)c1 ZINC000013658982 555555542 /nfs/dbraw/zinc/55/55/42/555555542.db2.gz HBXMJSOSXAIOCD-LKKXKRCMSA-N 0 2 465.760 4.053 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(Cl)c1 ZINC000013689802 555583562 /nfs/dbraw/zinc/58/35/62/555583562.db2.gz JHAAOAKUDOMQGL-QGZVFWFLSA-N 0 2 459.886 4.431 50 30 JIEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000013728035 555601970 /nfs/dbraw/zinc/60/19/70/555601970.db2.gz GAHAITJEFJNRSV-KRWDZBQOSA-N 0 2 459.886 4.431 50 30 JIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000101219083 569787321 /nfs/dbraw/zinc/78/73/21/569787321.db2.gz IYYRUKSAVPSTDR-LRJXLTTPSA-N 0 2 479.583 4.217 50 30 JIEALN CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC ZINC000252496702 570082112 /nfs/dbraw/zinc/08/21/12/570082112.db2.gz PPGCDOIGICULMV-SZMVHAFZSA-N 0 2 474.970 4.006 50 30 JIEALN CCOc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC ZINC000252496702 570082113 /nfs/dbraw/zinc/08/21/13/570082113.db2.gz PPGCDOIGICULMV-SZMVHAFZSA-N 0 2 474.970 4.006 50 30 JIEALN CCOc1ccc(NC(=O)CC2SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000252631180 570089366 /nfs/dbraw/zinc/08/93/66/570089366.db2.gz VJEWHEGSGNEICD-QGZVFWFLSA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1ccc(NC(=O)C[C@H]2SC(=Nc3ccc(Br)cc3)N(C)C2=O)cc1 ZINC000252631180 570089368 /nfs/dbraw/zinc/08/93/68/570089368.db2.gz VJEWHEGSGNEICD-QGZVFWFLSA-N 0 2 462.369 4.438 50 30 JIEALN C/N=C1\SC(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000012624241 195058636 /nfs/dbraw/zinc/05/86/36/195058636.db2.gz CXOLLDZPJUWINE-SAAQZYBTSA-N 0 2 477.427 4.457 50 30 JIEALN C/N=C1\S[C@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000012624241 195058637 /nfs/dbraw/zinc/05/86/37/195058637.db2.gz CXOLLDZPJUWINE-SAAQZYBTSA-N 0 2 477.427 4.457 50 30 JIEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000009310957 519015567 /nfs/dbraw/zinc/01/55/67/519015567.db2.gz QUXIAFVOHBZFBE-XNTDXEJSSA-N 0 2 461.699 4.334 50 30 JIEALN C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000009891812 519275062 /nfs/dbraw/zinc/27/50/62/519275062.db2.gz YVCNNKAWKGAIHW-LDADJPATSA-N 0 2 450.292 4.256 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 ZINC000009846460 521466738 /nfs/dbraw/zinc/46/67/38/521466738.db2.gz NGIMZGNHNOOJNV-FNWSHLARSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 ZINC000009846460 521466746 /nfs/dbraw/zinc/46/67/46/521466746.db2.gz NGIMZGNHNOOJNV-FNWSHLARSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846324 521501369 /nfs/dbraw/zinc/50/13/69/521501369.db2.gz QTQFDZRMNKQRPC-FGGSVNHKSA-N 0 2 459.955 4.415 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)N(C)C2=O)cc1 ZINC000009846324 521501377 /nfs/dbraw/zinc/50/13/77/521501377.db2.gz QTQFDZRMNKQRPC-FGGSVNHKSA-N 0 2 459.955 4.415 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C)o2)nc1C ZINC000006144031 521611568 /nfs/dbraw/zinc/61/15/68/521611568.db2.gz XBXOQQAVCTYUBR-OAHLLOKOSA-N 0 2 458.517 4.374 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000009177940 521611656 /nfs/dbraw/zinc/61/16/56/521611656.db2.gz YQDHAWQKCYRTHX-QGZVFWFLSA-N 0 2 497.485 4.221 50 30 JIEALN CC[NH+]=C(Nc1ccc(OC(F)(F)Cl)cc1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000003671547 521731436 /nfs/dbraw/zinc/73/14/36/521731436.db2.gz WTGBFFKAOXOXMO-MRXNPFEDSA-N 0 2 497.907 4.215 50 30 JIEALN COc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc(Br)c1O ZINC000009373736 522955228 /nfs/dbraw/zinc/95/52/28/522955228.db2.gz LDEVNGPFTIIVRW-KRWDZBQOSA-N 0 2 489.278 4.144 50 30 JIEALN C/N=C1\SC(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000001796176 553991074 /nfs/dbraw/zinc/99/10/74/553991074.db2.gz CXOLLDZPJUWINE-PCIRKBOMSA-N 0 2 477.427 4.457 50 30 JIEALN C/N=C1\S[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000001796176 553991081 /nfs/dbraw/zinc/99/10/81/553991081.db2.gz CXOLLDZPJUWINE-PCIRKBOMSA-N 0 2 477.427 4.457 50 30 JIEALN COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)[nH]c(=O)c2C#N)c1 ZINC000002071951 554022500 /nfs/dbraw/zinc/02/25/00/554022500.db2.gz GZYVCJDJIJOBHP-UHFFFAOYSA-N 0 2 477.571 4.272 50 30 JIEALN N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)CCCCC2 ZINC000006482978 554545791 /nfs/dbraw/zinc/54/57/91/554545791.db2.gz KNLAGMJVWIKOBV-UHFFFAOYSA-N 0 2 499.643 4.210 50 30 JIEALN C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000006508320 554548186 /nfs/dbraw/zinc/54/81/86/554548186.db2.gz ZQRWXMRXFYIUBI-ATVHPVEESA-N 0 2 471.307 4.079 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741874 554644630 /nfs/dbraw/zinc/64/46/30/554644630.db2.gz KAJNFWFGOXQAOM-SBUZPKSBSA-N 0 2 465.760 4.053 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(Cl)cc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741874 554644631 /nfs/dbraw/zinc/64/46/31/554644631.db2.gz KAJNFWFGOXQAOM-SBUZPKSBSA-N 0 2 465.760 4.053 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(Cl)c1 ZINC000013689803 555583510 /nfs/dbraw/zinc/58/35/10/555583510.db2.gz JHAAOAKUDOMQGL-KRWDZBQOSA-N 0 2 459.886 4.431 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1 ZINC000013838600 555630678 /nfs/dbraw/zinc/63/06/78/555630678.db2.gz VFLVZKVPRMBNMB-FGGSVNHKSA-N 0 2 459.955 4.415 50 30 JIEALN CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)c(C)c3)N(C)C2=O)cc1 ZINC000013838600 555630680 /nfs/dbraw/zinc/63/06/80/555630680.db2.gz VFLVZKVPRMBNMB-FGGSVNHKSA-N 0 2 459.955 4.415 50 30 JIEALN CC[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000019827480 556397071 /nfs/dbraw/zinc/39/70/71/556397071.db2.gz PCDIDSLDSUNRTA-MRXNPFEDSA-N 0 2 466.346 4.354 50 30 JIEALN O=C(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NC1CCCCC1 ZINC000095537786 569726167 /nfs/dbraw/zinc/72/61/67/569726167.db2.gz HWIUBIQTSLYEJB-UHFFFAOYSA-N 0 2 452.386 4.425 50 30 JIEALN CC1=NN(c2ccc(I)cc2)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122306 569783602 /nfs/dbraw/zinc/78/36/02/569783602.db2.gz OOTQLSXFVKVZEB-MHWRWJLKSA-N 0 2 474.327 4.432 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000101219158 569787288 /nfs/dbraw/zinc/78/72/88/569787288.db2.gz VENFCMTVWUDBOB-JXDROGBKSA-N 0 2 479.583 4.217 50 30 JIEALN CCOc1ccc(N=C2SC(CC(=O)Nc3ccc(OC)cc3OC)C(=O)N2CC)cc1 ZINC000252617735 570086916 /nfs/dbraw/zinc/08/69/16/570086916.db2.gz KZCMHESSHQICJF-FQEVSTJZSA-N 0 2 457.552 4.083 50 30 JIEALN COc1cccc(-c2nc(SCC(=O)Nc3nc(-c4ccccc4)c(C)s3)[nH]c(=O)c2C#N)c1 ZINC000012731852 195098920 /nfs/dbraw/zinc/09/89/20/195098920.db2.gz IWLHANDKWXXWJG-UHFFFAOYSA-N 0 2 489.582 4.480 50 30 JIEALN C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Br ZINC000003465021 518321197 /nfs/dbraw/zinc/32/11/97/518321197.db2.gz XCHOPZLJZQNYPG-OQLLNIDSSA-N 0 2 473.710 4.089 50 30 JIEALN COc1ccc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 ZINC000016115034 523439837 /nfs/dbraw/zinc/43/98/37/523439837.db2.gz XOQCMFALRFVYGW-PVPASAESSA-N 0 2 488.569 4.225 50 30 JIEALN COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)cc1OCc1ccccc1 ZINC000016115034 523439851 /nfs/dbraw/zinc/43/98/51/523439851.db2.gz XOQCMFALRFVYGW-PVPASAESSA-N 0 2 488.569 4.225 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2/S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000011859620 525482564 /nfs/dbraw/zinc/48/25/64/525482564.db2.gz ATRNFVLPZPTVNM-RTGZZVAKSA-N 0 2 497.573 4.356 50 30 JIEALN Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)c2)cc1 ZINC000016115070 526238104 /nfs/dbraw/zinc/23/81/04/526238104.db2.gz LBADFWVDKNSSOU-YABPMDJWSA-N 0 2 486.553 4.165 50 30 JIEALN Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)c2)cc1 ZINC000016115070 526238108 /nfs/dbraw/zinc/23/81/08/526238108.db2.gz LBADFWVDKNSSOU-YABPMDJWSA-N 0 2 486.553 4.165 50 30 JIEALN O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000015895155 527143375 /nfs/dbraw/zinc/14/33/75/527143375.db2.gz PZYAPSZKCPFZFB-HNNXBMFYSA-N 0 2 455.353 4.215 50 30 JIEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Br)cc1F ZINC000015895155 527143386 /nfs/dbraw/zinc/14/33/86/527143386.db2.gz PZYAPSZKCPFZFB-HNNXBMFYSA-N 0 2 455.353 4.215 50 30 JIEALN C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c2ccccc21 ZINC000001212182 553932962 /nfs/dbraw/zinc/93/29/62/553932962.db2.gz MBXYEBQKRYITES-LDADJPATSA-N 0 2 462.303 4.012 50 30 JIEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1Br ZINC000002883982 554405202 /nfs/dbraw/zinc/40/52/02/554405202.db2.gz ZQRWXMRXFYIUBI-SFQUDFHCSA-N 0 2 471.307 4.079 50 30 JIEALN O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741880 554644666 /nfs/dbraw/zinc/64/46/66/554644666.db2.gz AZWIAQTYHUWYAY-CWSMFDFKSA-N 0 2 457.353 4.065 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741880 554644669 /nfs/dbraw/zinc/64/46/69/554644669.db2.gz AZWIAQTYHUWYAY-CWSMFDFKSA-N 0 2 457.353 4.065 50 30 JIEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000008816966 554699235 /nfs/dbraw/zinc/69/92/35/554699235.db2.gz HRZBGMXZWFINQR-HNNXBMFYSA-N 0 2 460.284 4.223 50 30 JIEALN O=C(C[C@@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000017948930 556272073 /nfs/dbraw/zinc/27/20/73/556272073.db2.gz RWBFIQFGYFLDPE-FXFSXJFASA-N 0 2 483.546 4.048 50 30 JIEALN C=CCOc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222381 569739486 /nfs/dbraw/zinc/73/94/86/569739486.db2.gz XECFYVKJLIHSSM-INIZCTEOSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C=CCOc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222381 569739488 /nfs/dbraw/zinc/73/94/88/569739488.db2.gz XECFYVKJLIHSSM-INIZCTEOSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000100555135 569764497 /nfs/dbraw/zinc/76/44/97/569764497.db2.gz NXLQOMUXTQZJLR-WIYYLYMNSA-N 0 2 493.976 4.429 50 30 JIEALN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000100918720 569775785 /nfs/dbraw/zinc/77/57/85/569775785.db2.gz RCPVSLMJYLZQQW-UAPGPWSHSA-N 0 2 483.546 4.048 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000248005139 570072544 /nfs/dbraw/zinc/07/25/44/570072544.db2.gz HEXCUYZXGUKUMU-CEWLAPEOSA-N 0 2 493.976 4.220 50 30 JIEALN O=C(CC1S/C(=N/S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000003327365 194283764 /nfs/dbraw/zinc/28/37/64/194283764.db2.gz SEUXQQCRRPZVCH-IJCFDHGGSA-N 0 2 477.633 4.098 50 30 JIEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1 ZINC000009846326 521389169 /nfs/dbraw/zinc/38/91/69/521389169.db2.gz LSDDQYHSWHRTRR-DVCONVQISA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1 ZINC000009846326 521389175 /nfs/dbraw/zinc/38/91/75/521389175.db2.gz LSDDQYHSWHRTRR-DVCONVQISA-N 0 2 462.369 4.438 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1 ZINC000009846404 521465469 /nfs/dbraw/zinc/46/54/69/521465469.db2.gz XBNFTTKFKMTXPS-UEAMBXKFSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1 ZINC000009846404 521465475 /nfs/dbraw/zinc/46/54/75/521465475.db2.gz XBNFTTKFKMTXPS-UEAMBXKFSA-N 0 2 459.955 4.497 50 30 JIEALN CCc1ccccc1NC(=O)CC1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O ZINC000009763066 521879218 /nfs/dbraw/zinc/87/92/18/521879218.db2.gz KFOAJUQQGCIRSV-XBYKZUJBSA-N 0 2 450.564 4.263 50 30 JIEALN CCc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(C)\C=C\c2ccc(OC)cc2)NC1=O ZINC000009763066 521879241 /nfs/dbraw/zinc/87/92/41/521879241.db2.gz KFOAJUQQGCIRSV-XBYKZUJBSA-N 0 2 450.564 4.263 50 30 JIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 ZINC000016115029 525092447 /nfs/dbraw/zinc/09/24/47/525092447.db2.gz DXORUWAEKZJCKU-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4cccc([N+](=O)[O-])c4)o3)NC2=O)cc1 ZINC000016115029 525092459 /nfs/dbraw/zinc/09/24/59/525092459.db2.gz DXORUWAEKZJCKU-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 ZINC000022258545 525743518 /nfs/dbraw/zinc/74/35/18/525743518.db2.gz VFOGSBHKKKDPQJ-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 ZINC000022258545 525743545 /nfs/dbraw/zinc/74/35/45/525743545.db2.gz VFOGSBHKKKDPQJ-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc2nc(-c3ccc(NC(=O)CC4S/C(=N\C[C@H]5CCCO5)NC4=O)cc3)sc2c1 ZINC000009612926 526241229 /nfs/dbraw/zinc/24/12/29/526241229.db2.gz OELLIRMLLWIBMN-XLIONFOSSA-N 0 2 480.615 4.367 50 30 JIEALN Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N\C[C@H]5CCCO5)NC4=O)cc3)sc2c1 ZINC000009612926 526241236 /nfs/dbraw/zinc/24/12/36/526241236.db2.gz OELLIRMLLWIBMN-XLIONFOSSA-N 0 2 480.615 4.367 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 ZINC000016115123 527142818 /nfs/dbraw/zinc/14/28/18/527142818.db2.gz JNNXTFRUBQLLIU-QYJQOTDOSA-N 0 2 476.533 4.355 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 ZINC000016115123 527142827 /nfs/dbraw/zinc/14/28/27/527142827.db2.gz JNNXTFRUBQLLIU-QYJQOTDOSA-N 0 2 476.533 4.355 50 30 JIEALN CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3O)cc2)s1 ZINC000001052079 553901790 /nfs/dbraw/zinc/90/17/90/553901790.db2.gz LGLJDHWYPWISJD-VXLYETTFSA-N 0 2 467.370 4.120 50 30 JIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 ZINC000006812423 554557958 /nfs/dbraw/zinc/55/79/58/554557958.db2.gz JRTAUYBXWLHZFO-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 ZINC000006812423 554557960 /nfs/dbraw/zinc/55/79/60/554557960.db2.gz JRTAUYBXWLHZFO-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000008739175 554640865 /nfs/dbraw/zinc/64/08/65/554640865.db2.gz NWGFJAVUDWKHTO-INIZCTEOSA-N 0 2 456.451 4.143 50 30 JIEALN COC(=O)c1ccc(C(=O)OC)c(N=C(C)C2C(C)=NN(c3nc4ccccc4s3)C2=O)c1 ZINC000013297906 555372473 /nfs/dbraw/zinc/37/24/73/555372473.db2.gz WQMWQDZGBQJVDF-WYMPLXKRSA-N 0 2 464.503 4.210 50 30 JIEALN COC(=O)c1ccc(C(=O)OC)c(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000013297906 555372474 /nfs/dbraw/zinc/37/24/74/555372474.db2.gz WQMWQDZGBQJVDF-WYMPLXKRSA-N 0 2 464.503 4.210 50 30 JIEALN O=C([O-])c1ccc(N2C(=O)C[C@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000018084190 556285179 /nfs/dbraw/zinc/28/51/79/556285179.db2.gz BGSCNQAYGUXAAX-NRFANRHFSA-N 0 2 477.517 4.367 50 30 JIEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)(F)Cl)cc2)nc1-c1ccccc1 ZINC000013108347 556305556 /nfs/dbraw/zinc/30/55/56/556305556.db2.gz IBPXVEMHXHTNOE-UHFFFAOYSA-N 0 2 462.865 4.207 50 30 JIEALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1c[nH]c2ccccc12 ZINC000008671338 562949450 /nfs/dbraw/zinc/94/94/50/562949450.db2.gz OACYPOOCIAOSFF-ZVHZXABRSA-N 0 2 465.491 4.332 50 30 JIEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000102862031 130333217 /nfs/dbraw/zinc/33/32/17/130333217.db2.gz GXRMFNWUJFSMFH-DPEHCCBOSA-N 0 2 460.284 4.066 50 30 JIEALN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000033449010 518317771 /nfs/dbraw/zinc/31/77/71/518317771.db2.gz APTWQXQVLVMRPE-AUWJEWJLSA-N 0 2 460.229 4.420 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 ZINC000012378820 518461140 /nfs/dbraw/zinc/46/11/40/518461140.db2.gz PVHOSKMFOKYWBD-IDDUFPAYSA-N 0 2 453.326 4.473 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc(F)cc1 ZINC000012378820 518461150 /nfs/dbraw/zinc/46/11/50/518461150.db2.gz PVHOSKMFOKYWBD-IDDUFPAYSA-N 0 2 453.326 4.473 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 ZINC000012343004 519735752 /nfs/dbraw/zinc/73/57/52/519735752.db2.gz GIFJEABLMUJUQN-WMGMBDKSSA-N 0 2 492.388 4.292 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 ZINC000012343004 519735757 /nfs/dbraw/zinc/73/57/57/519735757.db2.gz GIFJEABLMUJUQN-WMGMBDKSSA-N 0 2 492.388 4.292 50 30 JIEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4cccc([N+](=O)[O-])c4)cs3)N=C2C)cc1 ZINC000012275746 521032807 /nfs/dbraw/zinc/03/28/07/521032807.db2.gz VOHKZXPHRPFNLT-LYBHJNIJSA-N 0 2 450.480 4.308 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000015768460 523361248 /nfs/dbraw/zinc/36/12/48/523361248.db2.gz XRJYHELNWVKZME-LHSRNITLSA-N 0 2 465.362 4.342 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000015768460 523361271 /nfs/dbraw/zinc/36/12/71/523361271.db2.gz XRJYHELNWVKZME-LHSRNITLSA-N 0 2 465.362 4.342 50 30 JIEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 ZINC000022257974 525091387 /nfs/dbraw/zinc/09/13/87/525091387.db2.gz JRTAUYBXWLHZFO-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC2=O)cc1 ZINC000022257974 525091400 /nfs/dbraw/zinc/09/14/00/525091400.db2.gz JRTAUYBXWLHZFO-FINLKQIMSA-N 0 2 477.502 4.114 50 30 JIEALN Oc1c(Br)cc(CN=NC(=S)NCc2ccccc2)c(O)c1Br ZINC000011903715 526322061 /nfs/dbraw/zinc/32/20/61/526322061.db2.gz GNMWTBRERIRFAT-UFWORHAWSA-N 0 2 459.163 4.032 50 30 JIEALN N#Cc1c2nc3ccccc3nc2n(-c2ccccc2)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002373929 554172499 /nfs/dbraw/zinc/17/24/99/554172499.db2.gz YJGYNKPXJGXMMM-UHFFFAOYSA-N 0 2 470.470 4.154 50 30 JIEALN N#CCOc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002772942 554337777 /nfs/dbraw/zinc/33/77/77/554337777.db2.gz SGALTZRAEVGGTQ-QGOAFFKASA-N 0 2 476.286 4.171 50 30 JIEALN C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OCC)c1OC ZINC000014010755 555670338 /nfs/dbraw/zinc/67/03/38/555670338.db2.gz JHLYIKLWEKEQSC-LDADJPATSA-N 0 2 485.334 4.251 50 30 JIEALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C#N)cc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117126 569667069 /nfs/dbraw/zinc/66/70/69/569667069.db2.gz BINGNXMHHOMDMK-UHFFFAOYSA-N 0 2 472.617 4.479 50 30 JIEALN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2nn(Cc3cccc(C)c3)cc2Br)cc1 ZINC000036612385 569777807 /nfs/dbraw/zinc/77/78/07/569777807.db2.gz ATUKQLWNKUPALA-OAQYLSRUSA-N 0 2 496.361 4.500 50 30 JIEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/S(=O)(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 ZINC000101219080 569787274 /nfs/dbraw/zinc/78/72/74/569787274.db2.gz IYYRUKSAVPSTDR-JXDROGBKSA-N 0 2 479.583 4.217 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000101219155 569787372 /nfs/dbraw/zinc/78/73/72/569787372.db2.gz VENFCMTVWUDBOB-LRJXLTTPSA-N 0 2 479.583 4.217 50 30 JIEALN N#C[C@H](C(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000096310898 130057939 /nfs/dbraw/zinc/05/79/39/130057939.db2.gz ODSZSNKKSYJZLD-UMDONVSZSA-N 0 2 478.599 4.094 50 30 JIEALN N#CC(C(=O)C1CCN(S(=O)(=O)/C=C\c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000096310898 130057943 /nfs/dbraw/zinc/05/79/43/130057943.db2.gz ODSZSNKKSYJZLD-UMDONVSZSA-N 0 2 478.599 4.094 50 30 JIEALN C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OCC ZINC000009311098 518317989 /nfs/dbraw/zinc/31/79/89/518317989.db2.gz RTAUOYZSBKLGTA-WOJGMQOQSA-N 0 2 452.894 4.034 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000011859619 525484491 /nfs/dbraw/zinc/48/44/91/525484491.db2.gz ATRNFVLPZPTVNM-BPMVYWJCSA-N 0 2 497.573 4.356 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000009075487 527143530 /nfs/dbraw/zinc/14/35/30/527143530.db2.gz IIZNEKZBWFHHQG-CJEGQJQSSA-N 0 2 454.861 4.309 50 30 JIEALN O=C(C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000009075487 527143540 /nfs/dbraw/zinc/14/35/40/527143540.db2.gz IIZNEKZBWFHHQG-CJEGQJQSSA-N 0 2 454.861 4.309 50 30 JIEALN COc1ccc(-c2nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)[nH]c(=O)c2C#N)cc1 ZINC000000720450 553771984 /nfs/dbraw/zinc/77/19/84/553771984.db2.gz ZLKXSYCTEBJSFG-UHFFFAOYSA-N 0 2 476.436 4.359 50 30 JIEALN N#Cc1ccccc1Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000000853309 553799110 /nfs/dbraw/zinc/79/91/10/553799110.db2.gz JFVJEYHSKLHNBQ-QRVIBDJDSA-N 0 2 464.456 4.367 50 30 biogenic JIEALN CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3ccc(N(CC)CC)cc3O)cc2)s1 ZINC000001501979 553977290 /nfs/dbraw/zinc/97/72/90/553977290.db2.gz NENSQZCIAOERMC-HYARGMPZSA-N 0 2 459.597 4.204 50 30 JIEALN CCc1nnc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Br)cc3)cc2)s1 ZINC000006166282 554513921 /nfs/dbraw/zinc/51/39/21/554513921.db2.gz YDNGDMLEQXFSSN-VAWYXSNFSA-N 0 2 493.408 4.472 50 30 JIEALN COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000008837438 554738330 /nfs/dbraw/zinc/73/83/30/554738330.db2.gz RSNGLJSFWQNXOY-HSZRJFAPSA-N 0 2 474.513 4.194 50 30 JIEALN COc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(OC)c2OC)cc1C ZINC000008837438 554738335 /nfs/dbraw/zinc/73/83/35/554738335.db2.gz RSNGLJSFWQNXOY-HSZRJFAPSA-N 0 2 474.513 4.194 50 30 JIEALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccccc4C#N)cc3)C2=O)c1 ZINC000009310905 555086973 /nfs/dbraw/zinc/08/69/73/555086973.db2.gz PEAOWOZGMWONEX-ZVHZXABRSA-N 0 2 451.482 4.421 50 30 JIEALN COc1cccc(CNC(=O)CSc2[nH]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)c1 ZINC000014236296 555739397 /nfs/dbraw/zinc/73/93/97/555739397.db2.gz RGWBZCKIVXAALE-UHFFFAOYSA-N 0 2 488.594 4.454 50 30 JIEALN CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000100233067 569756008 /nfs/dbraw/zinc/75/60/08/569756008.db2.gz JHETUPPLRSPQRC-BUHFOSPRSA-N 0 2 458.565 4.109 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000252627363 570088711 /nfs/dbraw/zinc/08/87/11/570088711.db2.gz RSQRGONELJROGG-UHFFFAOYSA-N 0 2 450.374 4.311 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000252627363 570088713 /nfs/dbraw/zinc/08/87/13/570088713.db2.gz RSQRGONELJROGG-UHFFFAOYSA-N 0 2 450.374 4.311 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 ZINC000012342986 518461427 /nfs/dbraw/zinc/46/14/27/518461427.db2.gz FILSFLMBQHTQMG-DTKBVBGUSA-N 0 2 453.326 4.473 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccc(F)cc1 ZINC000012342986 518461435 /nfs/dbraw/zinc/46/14/35/518461435.db2.gz FILSFLMBQHTQMG-DTKBVBGUSA-N 0 2 453.326 4.473 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000009259875 519002530 /nfs/dbraw/zinc/00/25/30/519002530.db2.gz BWEGFNLNINQSFA-LICLKQGHSA-N 0 2 485.334 4.306 50 30 JIEALN Oc1c(Br)cc(Br)cc1C=N[N-]c1nc2nc3ccccc3c-2[nH][nH+]1 ZINC000008648209 526323065 /nfs/dbraw/zinc/32/30/65/526323065.db2.gz GYVNRAQCMOLECR-FBCYGCLPSA-N 0 2 462.105 4.183 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102548234 536854549 /nfs/dbraw/zinc/85/45/49/536854549.db2.gz AKTQJJAGVSNQJC-NXLSWJSLSA-N 0 2 459.498 4.039 50 30 JIEALN CC[NH+]=C(Nc1ccc(Cl)c(Cl)c1)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000008396222 554571048 /nfs/dbraw/zinc/57/10/48/554571048.db2.gz PCDIDSLDSUNRTA-INIZCTEOSA-N 0 2 466.346 4.354 50 30 JIEALN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008837457 554738388 /nfs/dbraw/zinc/73/83/88/554738388.db2.gz ORGYBXALYVPUTL-MRJHHRETSA-N 0 2 475.372 4.137 50 30 JIEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1 ZINC000008837457 554738390 /nfs/dbraw/zinc/73/83/90/554738390.db2.gz ORGYBXALYVPUTL-MRJHHRETSA-N 0 2 475.372 4.137 50 30 JIEALN C=CCn1c(=O)c2ccc(C(=O)Nc3nc4c(s3)CN(C(=O)OC(C)(C)C)CC4)cc2[nH]c1=S ZINC000029568671 556353381 /nfs/dbraw/zinc/35/33/81/556353381.db2.gz DJTBJFXOMMPKEX-UHFFFAOYSA-N 0 2 499.618 4.247 50 30 JIEALN C=CCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)nc1 ZINC000065063466 569656724 /nfs/dbraw/zinc/65/67/24/569656724.db2.gz HHCRCTUQFKAQCW-UHFFFAOYSA-N 0 2 494.392 4.415 50 30 JIEALN Cc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccccc2)cc1 ZINC000100918746 569775792 /nfs/dbraw/zinc/77/57/92/569775792.db2.gz ATRNFVLPZPTVNM-AQTDBHCXSA-N 0 2 497.573 4.356 50 30 JIEALN C[C@@H]1CN(c2ccc(C(F)(F)F)cc2NC(O)=NS(=O)(=O)c2ccccc2F)C[C@@H](C)O1 ZINC000036489949 569776412 /nfs/dbraw/zinc/77/64/12/569776412.db2.gz JQCIBECHAXDELD-CHWSQXEVSA-N 0 2 475.464 4.173 50 30 JIEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O ZINC000102547108 569814111 /nfs/dbraw/zinc/81/41/11/569814111.db2.gz APPOXUCHCIMFHK-AQTDBHCXSA-N 0 2 497.573 4.356 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000102933409 569828996 /nfs/dbraw/zinc/82/89/96/569828996.db2.gz RXDQYHAILVDUTM-GROYHEBESA-N 0 2 497.485 4.064 50 30 JIEALN CC(C)C(=O)C1=C(O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@H]1c1cccc(C(F)(F)F)c1 ZINC000058312272 195377048 /nfs/dbraw/zinc/37/70/48/195377048.db2.gz KSFKDDZBDGHYTC-SFHVURJKSA-N 0 2 467.465 4.234 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012378823 518461595 /nfs/dbraw/zinc/46/15/95/518461595.db2.gz XKIHORSTJKOFGF-CJEGQJQSSA-N 0 2 480.333 4.242 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012378823 518461600 /nfs/dbraw/zinc/46/16/00/518461600.db2.gz XKIHORSTJKOFGF-CJEGQJQSSA-N 0 2 480.333 4.242 50 30 JIEALN COc1ccc(Cl)cc1/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000012367866 524193315 /nfs/dbraw/zinc/19/33/15/524193315.db2.gz DTAUICHJAHTHBD-OAHLLOKOSA-N 0 2 473.860 4.495 50 30 JIEALN COc1ccc(Cl)cc1/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC(F)(F)F)cc2)S1 ZINC000012367866 524193324 /nfs/dbraw/zinc/19/33/24/524193324.db2.gz DTAUICHJAHTHBD-OAHLLOKOSA-N 0 2 473.860 4.495 50 30 JIEALN N#Cc1ccc(/N=C/c2cc(I)cc(I)c2O)cc1 ZINC000014923450 526585433 /nfs/dbraw/zinc/58/54/33/526585433.db2.gz VNWLDKYNBVMLNC-QGMBQPNBSA-N 0 2 474.039 4.224 50 30 JIEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1cccc(F)c1 ZINC000102748372 536545688 /nfs/dbraw/zinc/54/56/88/536545688.db2.gz FDVNYFASVUINII-HVESIFNPSA-N 0 2 459.886 4.274 50 30 JIEALN CCOc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3nnc(CC)s3)cc2)cc1 ZINC000013388800 555394492 /nfs/dbraw/zinc/39/44/92/555394492.db2.gz JHETUPPLRSPQRC-YPKPFQOOSA-N 0 2 458.565 4.109 50 30 JIEALN Cc1c(C#N)c2nc3ccccc3n2c(O)c1C=C1C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O ZINC000101513201 569801270 /nfs/dbraw/zinc/80/12/70/569801270.db2.gz JOTWVGXWDVCJPX-ZROIWOOFSA-N 0 2 478.295 4.141 50 30 JIEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O ZINC000102547105 569814102 /nfs/dbraw/zinc/81/41/02/569814102.db2.gz APPOXUCHCIMFHK-LQUAGZSJSA-N 0 2 497.573 4.356 50 30 JIEALN N#C[C@@H](C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000048361538 569845992 /nfs/dbraw/zinc/84/59/92/569845992.db2.gz ODSZSNKKSYJZLD-RNTFSAEZSA-N 0 2 478.599 4.094 50 30 JIEALN N#CC(C(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)c1nc(-c2ccccn2)cs1 ZINC000048361538 569845993 /nfs/dbraw/zinc/84/59/93/569845993.db2.gz ODSZSNKKSYJZLD-RNTFSAEZSA-N 0 2 478.599 4.094 50 30 JIEALN CC(=O)C(=NNc1c(Br)cc(Br)cc1Br)C(=O)C(F)(F)F ZINC000252613777 570086445 /nfs/dbraw/zinc/08/64/45/570086445.db2.gz JEARSHYIUVOOAN-UHFFFAOYSA-N 0 2 494.887 4.462 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C ZINC000102703435 130248772 /nfs/dbraw/zinc/24/87/72/130248772.db2.gz AVFLKUYARIFOHQ-HVESIFNPSA-N 0 2 470.478 4.295 50 30 JIEALN O=C(C1=C(O)C(=O)N(c2nncs2)[C@H]1c1cccc(Br)c1)c1ccc(F)cc1 ZINC000102862033 130333228 /nfs/dbraw/zinc/33/32/28/130333228.db2.gz GXRMFNWUJFSMFH-IDTYTIONSA-N 0 2 460.284 4.066 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012343002 518461826 /nfs/dbraw/zinc/46/18/26/518461826.db2.gz XKIHORSTJKOFGF-BYXSLANXSA-N 0 2 480.333 4.242 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccc([N+](=O)[O-])cc1 ZINC000012343002 518461830 /nfs/dbraw/zinc/46/18/30/518461830.db2.gz XKIHORSTJKOFGF-BYXSLANXSA-N 0 2 480.333 4.242 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 ZINC000016115843 527142876 /nfs/dbraw/zinc/14/28/76/527142876.db2.gz IAJJOJTVTWMCTP-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)NC1=O)Nc1ccccc1 ZINC000016115843 527142887 /nfs/dbraw/zinc/14/28/87/527142887.db2.gz IAJJOJTVTWMCTP-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(NCCc1ccccc1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000013349284 527257389 /nfs/dbraw/zinc/25/73/89/527257389.db2.gz CUWGHWZCGASUGG-UHFFFAOYSA-N 0 2 452.561 4.475 50 30 JIEALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O ZINC000002313916 554144745 /nfs/dbraw/zinc/14/47/45/554144745.db2.gz YKWAVSSGJDISHS-LQKURTRISA-N 0 2 465.513 4.366 50 30 JIEALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nn1c(COc2ccccc2)nc2ccccc2c1=O ZINC000002313916 554144748 /nfs/dbraw/zinc/14/47/48/554144748.db2.gz YKWAVSSGJDISHS-LQKURTRISA-N 0 2 465.513 4.366 50 30 JIEALN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)=C(O)C(=O)N2Cc2cccnc2)c1 ZINC000008837489 554738394 /nfs/dbraw/zinc/73/83/94/554738394.db2.gz WSJXGTDOZHFTLF-DEOSSOPVSA-N 0 2 474.513 4.194 50 30 JIEALN COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)c1 ZINC000008837489 554738396 /nfs/dbraw/zinc/73/83/96/554738396.db2.gz WSJXGTDOZHFTLF-DEOSSOPVSA-N 0 2 474.513 4.194 50 30 JIEALN COc1ccc(CNC(=O)CSc2[nH]c(=O)c(-c3nc(-c4ccccc4)cs3)cc2C#N)cc1 ZINC000008855619 554751427 /nfs/dbraw/zinc/75/14/27/554751427.db2.gz RGIGIZFKUBRFLL-UHFFFAOYSA-N 0 2 488.594 4.454 50 30 JIEALN O=C(C=C(O)C(=O)Nc1ccc(NC(=O)C(O)=CC(=O)c2ccccc2)cc1)c1ccccc1 ZINC000100563503 569764775 /nfs/dbraw/zinc/76/47/75/569764775.db2.gz DSEIBMLYDNKZTL-MPKYGIEOSA-N 0 2 456.454 4.213 50 30 JIEALN O=C(C[C@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000101695518 569802947 /nfs/dbraw/zinc/80/29/47/569802947.db2.gz RWBFIQFGYFLDPE-HZYJKNPPSA-N 0 2 483.546 4.048 50 30 JIEALN C=CCOC(=O)c1sc(N=CC2C(C)=NN(c3ccccc3)C2=O)c(C(=O)OCC)c1C ZINC000044827060 569839340 /nfs/dbraw/zinc/83/93/40/569839340.db2.gz BVNHNLRVYLEGPN-GHRIWEEISA-N 0 2 453.520 4.295 50 30 JIEALN N#CCc1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000002023750 194156465 /nfs/dbraw/zinc/15/64/65/194156465.db2.gz QONQHVSNLFKJGV-UHFFFAOYSA-N 0 2 483.962 4.464 50 30 JIEALN CC(C)C(=O)C1=C(O)C(=O)N(c2cccc(S(C)(=O)=O)c2)[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000058312269 195377090 /nfs/dbraw/zinc/37/70/90/195377090.db2.gz KSFKDDZBDGHYTC-GOSISDBHSA-N 0 2 467.465 4.234 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000012378767 523360296 /nfs/dbraw/zinc/36/02/96/523360296.db2.gz XRJYHELNWVKZME-XMQIJXBMSA-N 0 2 465.362 4.342 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000012378767 523360312 /nfs/dbraw/zinc/36/03/12/523360312.db2.gz XRJYHELNWVKZME-XMQIJXBMSA-N 0 2 465.362 4.342 50 30 JIEALN CCc1ccc(S(=O)(=O)/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2c2ccccc2)cc1 ZINC000013843536 524010061 /nfs/dbraw/zinc/01/00/61/524010061.db2.gz SYZVALOHWVYMHB-YMVPSHTBSA-N 0 2 493.610 4.471 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 ZINC000016115121 527184393 /nfs/dbraw/zinc/18/43/93/527184393.db2.gz JNNXTFRUBQLLIU-TVYAFPLLSA-N 0 2 476.533 4.355 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)NC1=O)Nc1ccccc1 ZINC000016115121 527184401 /nfs/dbraw/zinc/18/44/01/527184401.db2.gz JNNXTFRUBQLLIU-TVYAFPLLSA-N 0 2 476.533 4.355 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 ZINC000016115372 527184654 /nfs/dbraw/zinc/18/46/54/527184654.db2.gz RXJGTNCQASNUTJ-XDEFOSFOSA-N 0 2 458.543 4.216 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccccc2)NC1=O)Nc1ccccc1 ZINC000016115372 527184658 /nfs/dbraw/zinc/18/46/58/527184658.db2.gz RXJGTNCQASNUTJ-XDEFOSFOSA-N 0 2 458.543 4.216 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@@H]1c1ccc(O)cc1 ZINC000102713219 536855186 /nfs/dbraw/zinc/85/51/86/536855186.db2.gz WUIXLKFYTOEDLO-IUKMQXEJSA-N 0 2 473.525 4.348 50 30 JIEALN C=CCn1c(=O)c2c3c(sc2nc1SCCCCN1C(=O)c2ccccc2C1=O)CCC3 ZINC000002269477 554126218 /nfs/dbraw/zinc/12/62/18/554126218.db2.gz OWFODKCBHKYIFL-UHFFFAOYSA-N 0 2 465.600 4.301 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000008385305 554568490 /nfs/dbraw/zinc/56/84/90/554568490.db2.gz VKKJDONHKPIKJJ-ANYUSWCHSA-N 0 2 470.860 4.015 50 30 JIEALN O=C(C[C@@H]1S/C(=N\N=C\c2ccccc2O)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000008385305 554568492 /nfs/dbraw/zinc/56/84/92/554568492.db2.gz VKKJDONHKPIKJJ-ANYUSWCHSA-N 0 2 470.860 4.015 50 30 JIEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccccc2F)nc1C ZINC000008741030 554643258 /nfs/dbraw/zinc/64/32/58/554643258.db2.gz UAZPKJFISWSKHY-INIZCTEOSA-N 0 2 456.451 4.062 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(F)cc2)nc1C ZINC000008996783 554857892 /nfs/dbraw/zinc/85/78/92/554857892.db2.gz DLQMVKWMESFYRC-KRWDZBQOSA-N 0 2 470.478 4.452 50 30 JIEALN CCn1ncc(S(=O)(=O)Nc2cc(OCC(F)(F)F)cc(OCC(F)(F)C(F)F)c2)c1C ZINC000020214056 555708695 /nfs/dbraw/zinc/70/86/95/555708695.db2.gz MSGLEKJCZDVYFP-UHFFFAOYSA-N 0 2 493.401 4.233 50 30 JIEALN N#Cc1ccc(COC(=O)c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000089813117 569720016 /nfs/dbraw/zinc/72/00/16/569720016.db2.gz OFDDPDJYTNUKLX-UHFFFAOYSA-N 0 2 471.878 4.278 50 30 JIEALN C=CCOc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221507 569738961 /nfs/dbraw/zinc/73/89/61/569738961.db2.gz CAGGLHMOTXLLIA-INIZCTEOSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C=CCOc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221507 569738962 /nfs/dbraw/zinc/73/89/62/569738962.db2.gz CAGGLHMOTXLLIA-INIZCTEOSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C=CCOc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1 ZINC000096222383 569739530 /nfs/dbraw/zinc/73/95/30/569739530.db2.gz XECFYVKJLIHSSM-MRXNPFEDSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN C=CCOc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222383 569739531 /nfs/dbraw/zinc/73/95/31/569739531.db2.gz XECFYVKJLIHSSM-MRXNPFEDSA-N 0 2 488.448 4.288 50 30 biogenic JIEALN COc1ccc(C[NH+]=C(Nc2ccccc2)S[C@@H]2CC(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000100570901 569764957 /nfs/dbraw/zinc/76/49/57/569764957.db2.gz NVZLLDRIIHYVIL-JOCHJYFZSA-N 0 2 489.553 4.236 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000252598945 570084933 /nfs/dbraw/zinc/08/49/33/570084933.db2.gz DFDWXXZTFBZYRT-SFHVURJKSA-N 0 2 457.943 4.479 50 30 JIEALN CC(=O)Nc1cccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3)S2)c1 ZINC000252598945 570084934 /nfs/dbraw/zinc/08/49/34/570084934.db2.gz DFDWXXZTFBZYRT-SFHVURJKSA-N 0 2 457.943 4.479 50 30 JIEALN CCOc1ccc2nc(NC(=O)CSc3nc(-c4ccccc4)c(C#N)c(=O)[nH]3)sc2c1 ZINC000012730895 195098794 /nfs/dbraw/zinc/09/87/94/195098794.db2.gz MGIHBMLNJBQIJZ-UHFFFAOYSA-N 0 2 463.544 4.048 50 30 JIEALN COc1ccc(F)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@H]1c1ccc(Cl)cc1 ZINC000102749524 130289673 /nfs/dbraw/zinc/28/96/73/130289673.db2.gz VBGQWNYTAPQJEH-HVESIFNPSA-N 0 2 459.886 4.274 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000012343007 518461852 /nfs/dbraw/zinc/46/18/52/518461852.db2.gz AOTWSUPWDSRMBA-PZLKWIMZSA-N 0 2 479.787 4.443 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000012343007 518461856 /nfs/dbraw/zinc/46/18/56/518461856.db2.gz AOTWSUPWDSRMBA-PZLKWIMZSA-N 0 2 479.787 4.443 50 30 JIEALN C=CCOc1c(Br)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000009310898 519001879 /nfs/dbraw/zinc/00/18/79/519001879.db2.gz ZKUMOOJUTGLERU-LICLKQGHSA-N 0 2 485.334 4.306 50 30 JIEALN CCOC(=O)c1sc(N=NCc2cc(Br)c(O)c(Br)c2)nc1C ZINC000003961741 521610972 /nfs/dbraw/zinc/61/09/72/521610972.db2.gz OBIZIVMPEIPGAU-UBKPWBPPSA-N 0 2 463.151 4.305 50 30 JIEALN CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc(C(C)=O)c1 ZINC000006016526 523084507 /nfs/dbraw/zinc/08/45/07/523084507.db2.gz UNAFKZLBLWRTQK-HXUWFJFHSA-N 0 2 462.531 4.029 50 30 JIEALN O=C(CC1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000001298629 553940765 /nfs/dbraw/zinc/94/07/65/553940765.db2.gz IIZNEKZBWFHHQG-BYXSLANXSA-N 0 2 454.861 4.309 50 30 JIEALN O=C(C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000001298629 553940768 /nfs/dbraw/zinc/94/07/68/553940768.db2.gz IIZNEKZBWFHHQG-BYXSLANXSA-N 0 2 454.861 4.309 50 30 JIEALN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 ZINC000002735692 554319229 /nfs/dbraw/zinc/31/92/29/554319229.db2.gz VFOGSBHKKKDPQJ-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN Cc1ccc(-c2ccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)o2)c([N+](=O)[O-])c1 ZINC000002735692 554319231 /nfs/dbraw/zinc/31/92/31/554319231.db2.gz VFOGSBHKKKDPQJ-AFEQLLIESA-N 0 2 477.502 4.114 50 30 JIEALN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl ZINC000002818594 554363600 /nfs/dbraw/zinc/36/36/00/554363600.db2.gz APTWQXQVLVMRPE-VGOFMYFVSA-N 0 2 460.229 4.420 50 30 JIEALN O=C(C[C@H]1S/C(=N/S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000018227803 556313270 /nfs/dbraw/zinc/31/32/70/556313270.db2.gz RWBFIQFGYFLDPE-UAPGPWSHSA-N 0 2 483.546 4.048 50 30 JIEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102932252 569828783 /nfs/dbraw/zinc/82/87/83/569828783.db2.gz ASKIURIYJFGWAD-WOOAAIBNSA-N 0 2 477.454 4.432 50 30 JIEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)n2)cc1 ZINC000248005145 570072520 /nfs/dbraw/zinc/07/25/20/570072520.db2.gz HEXCUYZXGUKUMU-TYPHKJRUSA-N 0 2 493.976 4.220 50 30 JIEALN COc1cc(NC(=O)CC2SC(=Nc3ccc(F)cc3)N(C)C2=O)c(OC)cc1Cl ZINC000252610522 570086048 /nfs/dbraw/zinc/08/60/48/570086048.db2.gz IBYQEQZJABGZKJ-KRWDZBQOSA-N 0 2 451.907 4.086 50 30 JIEALN COc1cc(NC(=O)C[C@@H]2SC(=Nc3ccc(F)cc3)N(C)C2=O)c(OC)cc1Cl ZINC000252610522 570086050 /nfs/dbraw/zinc/08/60/50/570086050.db2.gz IBYQEQZJABGZKJ-KRWDZBQOSA-N 0 2 451.907 4.086 50 30 JIEALN C#CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000002968733 518331595 /nfs/dbraw/zinc/33/15/95/518331595.db2.gz SRYMWGSAVTUTLT-RCCKNPSSSA-N 0 2 454.438 4.145 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000009601464 521465368 /nfs/dbraw/zinc/46/53/68/521465368.db2.gz PUNOKCFHRFDOBU-ZLWNKQBNSA-N 0 2 469.563 4.242 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(OCC)cc3)C(=O)N2CC)cc1 ZINC000009601464 521465375 /nfs/dbraw/zinc/46/53/75/521465375.db2.gz PUNOKCFHRFDOBU-ZLWNKQBNSA-N 0 2 469.563 4.242 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C)o2)nc1C ZINC000006144032 521612049 /nfs/dbraw/zinc/61/20/49/521612049.db2.gz XBXOQQAVCTYUBR-HNNXBMFYSA-N 0 2 458.517 4.374 50 30 JIEALN CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3cc(Br)ccc3OC)cc2)s1 ZINC000001439262 522777595 /nfs/dbraw/zinc/77/75/95/522777595.db2.gz PEJUKFKLJYFRDN-RGVLZGJSSA-N 0 2 481.397 4.423 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC ZINC000015226075 523362069 /nfs/dbraw/zinc/36/20/69/523362069.db2.gz VGJRVCKCFHWCMW-KXQYEYADSA-N 0 2 474.970 4.006 50 30 JIEALN COc1ccc(/C(C)=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)S2)cc1OC ZINC000015226075 523362078 /nfs/dbraw/zinc/36/20/78/523362078.db2.gz VGJRVCKCFHWCMW-KXQYEYADSA-N 0 2 474.970 4.006 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3cccc(C)c3)cc2)[C@H]1c1ccc(O)cc1 ZINC000102713221 536855085 /nfs/dbraw/zinc/85/50/85/536855085.db2.gz WUIXLKFYTOEDLO-NPJIAGGLSA-N 0 2 473.525 4.348 50 30 JIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000006143927 554509621 /nfs/dbraw/zinc/50/96/21/554509621.db2.gz IGSBBOYPTIMRJA-INIZCTEOSA-N 0 2 456.867 4.191 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(F)cc2)nc1C ZINC000008739174 554640927 /nfs/dbraw/zinc/64/09/27/554640927.db2.gz NWGFJAVUDWKHTO-MRXNPFEDSA-N 0 2 456.451 4.143 50 30 JIEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(ON=C(N)c1ccccc1)(C(F)(F)F)C(F)(F)F ZINC000020032548 555607725 /nfs/dbraw/zinc/60/77/25/555607725.db2.gz IROBTXJDMWJKSN-UHFFFAOYSA-N 0 2 458.362 4.131 50 30 JIEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)OC ZINC000014010739 555670232 /nfs/dbraw/zinc/67/02/32/555670232.db2.gz UCSHVMZYZPCPNW-FYJGNVAPSA-N 0 2 492.528 4.489 50 30 JIEALN C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)C(C#N)c3nc(-c4ccc(F)cc4)cs3)cc2)C[C@@H](C)O1 ZINC000032682275 556470477 /nfs/dbraw/zinc/47/04/77/556470477.db2.gz FBAYATNHQDKOIW-ZOCZFRKYSA-N 0 2 499.589 4.237 50 30 JIEALN C/N=C1/SC(CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000102962227 569830190 /nfs/dbraw/zinc/83/01/90/569830190.db2.gz CXOLLDZPJUWINE-HDTMNVTLSA-N 0 2 477.427 4.457 50 30 JIEALN C/N=C1/S[C@@H](CC(=O)Nc2ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc2)C(=O)N1C ZINC000102962227 569830191 /nfs/dbraw/zinc/83/01/91/569830191.db2.gz CXOLLDZPJUWINE-HDTMNVTLSA-N 0 2 477.427 4.457 50 30 JIEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cccc(C(F)(F)F)c2)c1=O ZINC000003283618 194263207 /nfs/dbraw/zinc/26/32/07/194263207.db2.gz WOSOLWLCUSJOGE-UHFFFAOYSA-N 0 2 463.209 4.427 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(F)cc2)nc1C ZINC000102803679 130311233 /nfs/dbraw/zinc/31/12/33/130311233.db2.gz FLZRUKMCGRNMMQ-GROYHEBESA-N 0 2 470.478 4.295 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 ZINC000012378827 519735488 /nfs/dbraw/zinc/73/54/88/519735488.db2.gz GIFJEABLMUJUQN-MUKDWXQFSA-N 0 2 492.388 4.292 50 30 JIEALN CC(=O)Nc1cccc(/C(C)=N/N=C2/NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)c1 ZINC000012378827 519735490 /nfs/dbraw/zinc/73/54/90/519735490.db2.gz GIFJEABLMUJUQN-MUKDWXQFSA-N 0 2 492.388 4.292 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc([N+](=O)[O-])cc2)nc1C ZINC000009177943 521611287 /nfs/dbraw/zinc/61/12/87/521611287.db2.gz YQDHAWQKCYRTHX-KRWDZBQOSA-N 0 2 497.485 4.221 50 30 JIEALN Cc1ccc(S(=O)(=O)N=C(O)N2CCCN(Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000020405965 525483974 /nfs/dbraw/zinc/48/39/74/525483974.db2.gz VQODPJUBUQFZID-UHFFFAOYSA-N 0 2 456.395 4.112 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1 ZINC000009257775 526400932 /nfs/dbraw/zinc/40/09/32/526400932.db2.gz CMLJTERWTMLOCT-SFHVURJKSA-N 0 2 489.582 4.456 50 30 JIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1 ZINC000009257775 526400947 /nfs/dbraw/zinc/40/09/47/526400947.db2.gz CMLJTERWTMLOCT-SFHVURJKSA-N 0 2 489.582 4.456 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1 ZINC000009257777 526427034 /nfs/dbraw/zinc/42/70/34/526427034.db2.gz CMLJTERWTMLOCT-GOSISDBHSA-N 0 2 489.582 4.456 50 30 JIEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)n1 ZINC000009257777 526427042 /nfs/dbraw/zinc/42/70/42/526427042.db2.gz CMLJTERWTMLOCT-GOSISDBHSA-N 0 2 489.582 4.456 50 30 JIEALN Oc1c(Br)cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)c(Br)c1O ZINC000000805199 553784517 /nfs/dbraw/zinc/78/45/17/553784517.db2.gz YGFSSBKDFGKCSU-CNHKJKLMSA-N 0 2 470.146 4.426 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000002785323 554344122 /nfs/dbraw/zinc/34/41/22/554344122.db2.gz IZIFBFWDEDIKEX-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000002785323 554344124 /nfs/dbraw/zinc/34/41/24/554344124.db2.gz IZIFBFWDEDIKEX-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000006143926 554509519 /nfs/dbraw/zinc/50/95/19/554509519.db2.gz IGSBBOYPTIMRJA-MRXNPFEDSA-N 0 2 456.867 4.191 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C ZINC000008738556 554640047 /nfs/dbraw/zinc/64/00/47/554640047.db2.gz HCZSUVZZLOISDH-QGZVFWFLSA-N 0 2 470.478 4.452 50 30 JIEALN COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(c2nnc(C)s2)[C@@H]1c1cccc(F)c1 ZINC000013728032 555601838 /nfs/dbraw/zinc/60/18/38/555601838.db2.gz GAHAITJEFJNRSV-QGZVFWFLSA-N 0 2 459.886 4.431 50 30 JIEALN C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC ZINC000014010694 555669963 /nfs/dbraw/zinc/66/99/63/555669963.db2.gz QNHROZMDABMMKY-NVNXTCNLSA-N 0 2 491.725 4.342 50 30 JIEALN C=CCOc1ccc(-c2nnc(CCC(=O)N3CCC(Cc4ccccc4)CC3)c(=O)[nH]2)cc1OC ZINC000034766186 569658439 /nfs/dbraw/zinc/65/84/39/569658439.db2.gz SSAWEOKQRQJNKG-UHFFFAOYSA-N 0 2 488.588 4.232 50 30 JIEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@@H](c4ccc(Cl)cc4)[C@H](C#N)C(N)=O)c3=O)s2)cc1 ZINC000100553791 569764500 /nfs/dbraw/zinc/76/45/00/569764500.db2.gz YKRYGMUMLGGXKD-RXVVDRJESA-N 0 2 493.976 4.429 50 30 JIEALN CCCCCS(=O)(=O)/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1c1ccccc1 ZINC000101219219 569787309 /nfs/dbraw/zinc/78/73/09/569787309.db2.gz SVASJGZHIHBVNM-RSTPCFTMSA-N 0 2 459.593 4.040 50 30 JIEALN O=c1[nH]c(=S)[nH]nc1-c1ccccc1N=Cc1cc(Br)cc(Br)c1O ZINC000101373656 569795083 /nfs/dbraw/zinc/79/50/83/569795083.db2.gz GQNPTNCRTTUMLC-FBCYGCLPSA-N 0 2 482.157 4.476 50 30 JIEALN CCOc1cc(/C=N/N=C2\NC(=O)C(CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC ZINC000252496701 570082114 /nfs/dbraw/zinc/08/21/14/570082114.db2.gz PPGCDOIGICULMV-AMAFCZHPSA-N 0 2 474.970 4.006 50 30 JIEALN CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc(Cl)c1OC ZINC000252496701 570082115 /nfs/dbraw/zinc/08/21/15/570082115.db2.gz PPGCDOIGICULMV-AMAFCZHPSA-N 0 2 474.970 4.006 50 30 JIEALN CCN(CC)c1nc(Nc2ccccc2)nc([N-]N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)[nH+]1 ZINC000334161030 570184740 /nfs/dbraw/zinc/18/47/40/570184740.db2.gz RLCJQEFJQZUBBL-PCLIKHOPSA-N 0 2 472.509 4.498 50 30 JIEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1 ZINC000009846325 521388400 /nfs/dbraw/zinc/38/84/00/521388400.db2.gz LSDDQYHSWHRTRR-HLGQQVFSSA-N 0 2 462.369 4.438 50 30 JIEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Br)cc3)N(C)C2=O)c1 ZINC000009846325 521388411 /nfs/dbraw/zinc/38/84/11/521388411.db2.gz LSDDQYHSWHRTRR-HLGQQVFSSA-N 0 2 462.369 4.438 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 ZINC000009980159 526400260 /nfs/dbraw/zinc/40/02/60/526400260.db2.gz OGXRZXVLVAMFER-KRWDZBQOSA-N 0 2 475.555 4.397 50 30 JIEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)n1 ZINC000009980159 526400281 /nfs/dbraw/zinc/40/02/81/526400281.db2.gz OGXRZXVLVAMFER-KRWDZBQOSA-N 0 2 475.555 4.397 50 30 JIEALN N#C/C(=N\Nc1cc(C(F)(F)F)ccc1OCC(F)(F)F)S(=O)(=O)c1ccccc1 ZINC000001043675 526428827 /nfs/dbraw/zinc/42/88/27/526428827.db2.gz QSZOKZGIXLTEGX-CVKSISIWSA-N 0 2 451.348 4.369 50 30 JIEALN O=[N+]([O-])c1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)n2)cc1 ZINC000036047266 527369189 /nfs/dbraw/zinc/36/91/89/527369189.db2.gz DGVHNBILEMBZOX-YDZHTSKRSA-N 0 2 487.436 4.327 50 30 JIEALN O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(Nc3ccccc3)[nH]2)cc1 ZINC000036047266 527369195 /nfs/dbraw/zinc/36/91/95/527369195.db2.gz DGVHNBILEMBZOX-YDZHTSKRSA-N 0 2 487.436 4.327 50 30 JIEALN Cc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 ZINC000001176989 553926729 /nfs/dbraw/zinc/92/67/29/553926729.db2.gz CLHUMFVVQXQMPS-ODDBZWQPSA-N 0 2 463.538 4.184 50 30 JIEALN Cc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccccc3)S2)c(C)n1-c1ccc(F)cc1 ZINC000001176989 553926732 /nfs/dbraw/zinc/92/67/32/553926732.db2.gz CLHUMFVVQXQMPS-ODDBZWQPSA-N 0 2 463.538 4.184 50 30 JIEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000006143918 554509584 /nfs/dbraw/zinc/50/95/84/554509584.db2.gz DWZPACBLCPFHCO-MRXNPFEDSA-N 0 2 456.867 4.191 50 30 JIEALN O=C(CC1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741879 554644655 /nfs/dbraw/zinc/64/46/55/554644655.db2.gz AZWIAQTYHUWYAY-LSQMCENDSA-N 0 2 457.353 4.065 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/C=C/c2ccccc2)NC1=O)Nc1ccc(Br)cc1 ZINC000008741879 554644658 /nfs/dbraw/zinc/64/46/58/554644658.db2.gz AZWIAQTYHUWYAY-LSQMCENDSA-N 0 2 457.353 4.065 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccc([N+](=O)[O-])c2)nc1C ZINC000008779340 554676542 /nfs/dbraw/zinc/67/65/42/554676542.db2.gz UDVMMVHZKNFSBU-KRWDZBQOSA-N 0 2 497.485 4.221 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1C=NN=c1nc(N2CCCCC2)[nH]c(N2CCCCC2)n1 ZINC000015011391 555854353 /nfs/dbraw/zinc/85/43/53/555854353.db2.gz RSQRGONELJROGG-YDZHTSKRSA-N 0 2 450.374 4.311 50 30 JIEALN Oc1c(Cl)cc(Cl)cc1CN=Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 ZINC000015011391 555854355 /nfs/dbraw/zinc/85/43/55/555854355.db2.gz RSQRGONELJROGG-YDZHTSKRSA-N 0 2 450.374 4.311 50 30 JIEALN C=CCn1c(S)nc2cc(C(=O)Nc3ccc(-c4cn5ccsc5n4)cc3)ccc2c1=O ZINC000024979803 556167933 /nfs/dbraw/zinc/16/79/33/556167933.db2.gz CASMDYKKZWHUMV-UHFFFAOYSA-N 0 2 459.556 4.500 50 30 JIEALN O=C(C[C@@H]1S/C(=N\S(=O)(=O)c2ccc(F)cc2)N(c2ccccc2)C1=O)Nc1ccccc1 ZINC000101695521 569802957 /nfs/dbraw/zinc/80/29/57/569802957.db2.gz RWBFIQFGYFLDPE-UOODYVSWSA-N 0 2 483.546 4.048 50 30 JIEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000102932247 569828814 /nfs/dbraw/zinc/82/88/14/569828814.db2.gz ASKIURIYJFGWAD-LFVOPCPISA-N 0 2 477.454 4.432 50 30 JIEALN CCOC(=O)c1sc(N=NCc2cc(Br)c(O)c(Br)c2)nc1C ZINC000252622729 570087705 /nfs/dbraw/zinc/08/77/05/570087705.db2.gz OBIZIVMPEIPGAU-UHFFFAOYSA-N 0 2 463.151 4.305 50 30 JIEALN CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccccc2F)nc1C ZINC000102703426 130248698 /nfs/dbraw/zinc/24/86/98/130248698.db2.gz AVFLKUYARIFOHQ-GROYHEBESA-N 0 2 470.478 4.295 50 30 JIEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000012378832 518461635 /nfs/dbraw/zinc/46/16/35/518461635.db2.gz AOTWSUPWDSRMBA-JKHIYUEESA-N 0 2 479.787 4.443 50 30 JIEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000012378832 518461639 /nfs/dbraw/zinc/46/16/39/518461639.db2.gz AOTWSUPWDSRMBA-JKHIYUEESA-N 0 2 479.787 4.443 50 30 JIEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009601449 520391623 /nfs/dbraw/zinc/39/16/23/520391623.db2.gz FOPUMSXIHSEUGC-KHUIZHDGSA-N 0 2 455.536 4.184 50 30 JIEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009601449 520391630 /nfs/dbraw/zinc/39/16/30/520391630.db2.gz FOPUMSXIHSEUGC-KHUIZHDGSA-N 0 2 455.536 4.184 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1 ZINC000009846403 521464406 /nfs/dbraw/zinc/46/44/06/521464406.db2.gz XBNFTTKFKMTXPS-FGGSVNHKSA-N 0 2 459.955 4.497 50 30 JIEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2CC)cc1 ZINC000009846403 521464418 /nfs/dbraw/zinc/46/44/18/521464418.db2.gz XBNFTTKFKMTXPS-FGGSVNHKSA-N 0 2 459.955 4.497 50 30 JIEALN Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC(=O)Nc4ccccc4)S3)c2)cc1 ZINC000016115072 526238685 /nfs/dbraw/zinc/23/86/85/526238685.db2.gz LBADFWVDKNSSOU-PSZYXBCASA-N 0 2 486.553 4.165 50 30 JIEALN Cc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)[C@H](CC(=O)Nc4ccccc4)S3)c2)cc1 ZINC000016115072 526238693 /nfs/dbraw/zinc/23/86/93/526238693.db2.gz LBADFWVDKNSSOU-PSZYXBCASA-N 0 2 486.553 4.165 50 30 JIEALN Cc1ccc2nc(-c3ccc(NC(=O)CC4S/C(=N\C[C@@H]5CCCO5)NC4=O)cc3)sc2c1 ZINC000009612925 526240801 /nfs/dbraw/zinc/24/08/01/526240801.db2.gz OELLIRMLLWIBMN-PXNSSMCTSA-N 0 2 480.615 4.367 50 30 JIEALN Cc1ccc2nc(-c3ccc(NC(=O)C[C@@H]4S/C(=N\C[C@@H]5CCCO5)NC4=O)cc3)sc2c1 ZINC000009612925 526240807 /nfs/dbraw/zinc/24/08/07/526240807.db2.gz OELLIRMLLWIBMN-PXNSSMCTSA-N 0 2 480.615 4.367 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 ZINC000016114983 527142444 /nfs/dbraw/zinc/14/24/44/527142444.db2.gz AFZIGDHSLIEGPR-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 ZINC000016114983 527142453 /nfs/dbraw/zinc/14/24/53/527142453.db2.gz AFZIGDHSLIEGPR-OGBFJMLUSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 ZINC000016114981 527184997 /nfs/dbraw/zinc/18/49/97/527184997.db2.gz AFZIGDHSLIEGPR-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)NC1=O)Nc1ccccc1 ZINC000016114981 527185005 /nfs/dbraw/zinc/18/50/05/527185005.db2.gz AFZIGDHSLIEGPR-QVHMZZSFSA-N 0 2 497.920 4.459 50 30 JIEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@@H]1c1ccc(O)cc1 ZINC000102485942 536854328 /nfs/dbraw/zinc/85/43/28/536854328.db2.gz BMVDIESKRYXDSY-IUKMQXEJSA-N 0 2 473.525 4.348 50 30 JIEALN O=C([O-])c1ccc(N2C(=O)C[C@@H](SC(Nc3ccc(F)cc3)=[NH+]Cc3ccccc3)C2=O)cc1 ZINC000001064401 553903476 /nfs/dbraw/zinc/90/34/76/553903476.db2.gz BGSCNQAYGUXAAX-OAQYLSRUSA-N 0 2 477.517 4.367 50 30 JIEALN C#CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1Cl ZINC000002818797 554363921 /nfs/dbraw/zinc/36/39/21/554363921.db2.gz SUKYZVOYCMSNOL-OQLLNIDSSA-N 0 2 473.268 4.299 50 30 JIEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1 ZINC000008825820 554714583 /nfs/dbraw/zinc/71/45/83/554714583.db2.gz PGOKZZMTWJGRPJ-GOSISDBHSA-N 0 2 464.547 4.317 50 30 JIEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)n1 ZINC000008825820 554714585 /nfs/dbraw/zinc/71/45/85/554714585.db2.gz PGOKZZMTWJGRPJ-GOSISDBHSA-N 0 2 464.547 4.317 50 30 JIEALN O=C(CC1S/C(=N\S(=O)(=O)c2cccs2)N(C2CCCCC2)C1=O)Nc1ccccc1 ZINC000102921463 569826838 /nfs/dbraw/zinc/82/68/38/569826838.db2.gz SEUXQQCRRPZVCH-JEBJBBSMSA-N 0 2 477.633 4.098 50 30 JIEALN