smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001464675 555700888 /nfs/dbraw/zinc/70/08/88/555700888.db2.gz UPYZPVYYEXEJBI-AWEZNQCLSA-N 0 2 436.276 4.529 50 30 IJEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3c(C)cccc3C)C(=O)N2CC)cc1 ZINC000004577211 556002268 /nfs/dbraw/zinc/00/22/68/556002268.db2.gz GEKLBJJAUXFYBV-OAFDPHIXSA-N 0 2 425.554 4.682 50 30 IJEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 ZINC000009850352 556313933 /nfs/dbraw/zinc/31/39/33/556313933.db2.gz CGHNGYQJLKBNAJ-GLEDVZQVSA-N 0 2 431.945 4.719 50 30 IJEALN CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)C1=NNc1cc(C)ccc1C ZINC000013894070 556328266 /nfs/dbraw/zinc/32/82/66/556328266.db2.gz CVOOOSSBGVPHEF-CLCOLTQESA-N 0 2 434.481 4.526 50 30 IJEALN COc1ccc(-n2c(-c3ccccc3)c(C#N)c(O)c(-c3ccccc3[N+](=O)[O-])c2=O)cc1 ZINC000033673672 556620641 /nfs/dbraw/zinc/62/06/41/556620641.db2.gz VCBGPGHCQLJCRO-UHFFFAOYSA-N 0 2 439.427 4.666 50 30 IJEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796051 557204793 /nfs/dbraw/zinc/20/47/93/557204793.db2.gz OSTIQCZHNXHCCC-GOSISDBHSA-N 0 2 436.445 4.664 50 30 IJEALN Cc1cc(C)c(NN=C2C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000100512653 557412965 /nfs/dbraw/zinc/41/29/65/557412965.db2.gz WDWREBYNPWMIRY-RWEWTDSWSA-N 0 2 427.464 4.739 50 30 IJEALN COc1ccc(NC(=O)CSc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)cc1 ZINC000015831970 568842096 /nfs/dbraw/zinc/84/20/96/568842096.db2.gz KYAFVKFPRVVBHF-UHFFFAOYSA-N 0 2 448.548 4.758 50 30 IJEALN Cc1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1C(=NO)C(=NO)C(C)(C)C2 ZINC000252624688 569202924 /nfs/dbraw/zinc/20/29/24/569202924.db2.gz PSWLNRWXDKVISH-UHFFFAOYSA-N 0 2 434.340 4.809 50 30 IJEALN CCc1[nH]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1O ZINC000328598895 569318108 /nfs/dbraw/zinc/31/81/08/569318108.db2.gz OTDBNFVZFLKTEO-INIZCTEOSA-N 0 2 431.895 4.612 50 30 IJEALN CCc1cccc(CC)c1NC(=O)CSc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000009042096 569497677 /nfs/dbraw/zinc/49/76/77/569497677.db2.gz RCSZOSNEUNPUHE-UHFFFAOYSA-N 0 2 432.549 4.885 50 30 IJEALN CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000009042110 569497710 /nfs/dbraw/zinc/49/77/10/569497710.db2.gz OMAKRFNEQFPLND-INIZCTEOSA-N 0 2 432.549 4.607 50 30 IJEALN CC/N=C1\SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000000986998 555594965 /nfs/dbraw/zinc/59/49/65/555594965.db2.gz XYTSGRASIQPJSI-VFOOBRQFSA-N 0 2 428.385 4.975 50 30 IJEALN CC/N=C1\S[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000000986998 555594969 /nfs/dbraw/zinc/59/49/69/555594969.db2.gz XYTSGRASIQPJSI-VFOOBRQFSA-N 0 2 428.385 4.975 50 30 IJEALN O=C(CC1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386149 556161826 /nfs/dbraw/zinc/16/18/26/556161826.db2.gz DGYOVTHHLHLFSA-CQSZACIVSA-N 0 2 446.882 4.595 50 30 IJEALN O=C(C[C@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386149 556161829 /nfs/dbraw/zinc/16/18/29/556161829.db2.gz DGYOVTHHLHLFSA-CQSZACIVSA-N 0 2 446.882 4.595 50 30 IJEALN O=S(=O)(Nc1ccc(Cl)nn1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 ZINC000013739593 556298143 /nfs/dbraw/zinc/29/81/43/556298143.db2.gz QOPAYHACMDLMLS-UFFVCSGVSA-N 0 2 441.727 4.988 50 30 IJEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000009849864 556313855 /nfs/dbraw/zinc/31/38/55/556313855.db2.gz KVCGORYRTLNUDZ-AQTDBHCXSA-N 0 2 433.508 4.986 50 30 IJEALN O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000009849864 556313858 /nfs/dbraw/zinc/31/38/58/556313858.db2.gz KVCGORYRTLNUDZ-AQTDBHCXSA-N 0 2 433.508 4.986 50 30 IJEALN Cc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000015856303 556557586 /nfs/dbraw/zinc/55/75/86/556557586.db2.gz YZMCQWQRHAGZPT-PFONDFGASA-N 0 2 444.516 4.548 50 30 IJEALN CCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 ZINC000097464851 557218879 /nfs/dbraw/zinc/21/88/79/557218879.db2.gz SSEZGAPPASYUHX-GWSFVKJMSA-N 0 2 427.482 4.713 50 30 IJEALN COc1ccc(NC(=O)CC2S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000101123638 557283449 /nfs/dbraw/zinc/28/34/49/557283449.db2.gz JKDGIAXNGCBGJK-JXDROGBKSA-N 0 2 443.613 4.989 50 30 IJEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000101123638 557283458 /nfs/dbraw/zinc/28/34/58/557283458.db2.gz JKDGIAXNGCBGJK-JXDROGBKSA-N 0 2 443.613 4.989 50 30 IJEALN O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 ZINC000103138978 557422499 /nfs/dbraw/zinc/42/24/99/557422499.db2.gz SUYRXQZAULQIKW-BTRCZGFISA-N 0 2 445.500 4.973 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009436375 569534885 /nfs/dbraw/zinc/53/48/85/569534885.db2.gz ZYLPLWWVPSYZQK-LJJIPZOBSA-N 0 2 426.428 4.777 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1 ZINC000009846715 569571070 /nfs/dbraw/zinc/57/10/70/569571070.db2.gz OYIFUBLTYBWOFX-ZWNOBZJWSA-N 0 2 430.580 4.656 50 30 IJEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1 ZINC000009846715 569571071 /nfs/dbraw/zinc/57/10/71/569571071.db2.gz OYIFUBLTYBWOFX-ZWNOBZJWSA-N 0 2 430.580 4.656 50 30 IJEALN COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2ccccc2)cc1 ZINC000018250790 523073720 /nfs/dbraw/zinc/07/37/20/523073720.db2.gz JKPCYXSSRQEXHL-PCLIKHOPSA-N 0 2 428.448 4.890 50 30 IJEALN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCC(C)CC2)c(C)c1 ZINC000012622118 525297995 /nfs/dbraw/zinc/29/79/95/525297995.db2.gz QXCXZGBVMOXBGI-UHFFFAOYSA-N 0 2 430.530 4.990 50 30 IJEALN CCc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(Br)cc2)C(=O)N1C ZINC000000992416 555596851 /nfs/dbraw/zinc/59/68/51/555596851.db2.gz XIYZFRPIYLPELG-HLGQQVFSSA-N 0 2 446.370 4.602 50 30 IJEALN CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C ZINC000000992416 555596854 /nfs/dbraw/zinc/59/68/54/555596854.db2.gz XIYZFRPIYLPELG-HLGQQVFSSA-N 0 2 446.370 4.602 50 30 IJEALN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000000996874 555598980 /nfs/dbraw/zinc/59/89/80/555598980.db2.gz PXDLYQGOYAFOED-HNNXBMFYSA-N 0 2 441.862 4.915 50 30 IJEALN Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000000996874 555598983 /nfs/dbraw/zinc/59/89/83/555598983.db2.gz PXDLYQGOYAFOED-HNNXBMFYSA-N 0 2 441.862 4.915 50 30 IJEALN CC(=O)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1 ZINC000009014875 556241218 /nfs/dbraw/zinc/24/12/18/556241218.db2.gz BZXKFPVSVFNBGH-INIZCTEOSA-N 0 2 440.215 4.957 50 30 IJEALN COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000000796049 557204885 /nfs/dbraw/zinc/20/48/85/557204885.db2.gz YJBUREUTFTUJOY-GOSISDBHSA-N 0 2 436.445 4.582 50 30 IJEALN CC/N=C1/SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000100203728 557366541 /nfs/dbraw/zinc/36/65/41/557366541.db2.gz XYTSGRASIQPJSI-UFIXSJTLSA-N 0 2 428.385 4.975 50 30 IJEALN CC/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000100203728 557366544 /nfs/dbraw/zinc/36/65/44/557366544.db2.gz XYTSGRASIQPJSI-UFIXSJTLSA-N 0 2 428.385 4.975 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=Nc2ccc(C)c(C)c2)N(C)C1=O ZINC000252643805 569209461 /nfs/dbraw/zinc/20/94/61/569209461.db2.gz ZXBNHEXWUMRTNU-SFHVURJKSA-N 0 2 431.945 4.556 50 30 IJEALN COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1 ZINC000253414108 569266193 /nfs/dbraw/zinc/26/61/93/569266193.db2.gz WMOXJCAFJCPDJA-VVIXHQMUSA-N 0 2 443.499 4.591 50 30 biogenic IJEALN N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)Nc1ccccc1-c1ccccc1 ZINC000009586363 569549667 /nfs/dbraw/zinc/54/96/67/569549667.db2.gz LTBYFDLTWQYVOK-UHFFFAOYSA-N 0 2 429.423 4.663 50 30 IJEALN Oc1c(Br)cc(C=NN=c2[nH]c3ccccc3s2)c(O)c1Br ZINC000012360446 526322606 /nfs/dbraw/zinc/32/26/06/526322606.db2.gz FJOXPIUAYXYVCO-UBKPWBPPSA-N 0 2 443.120 4.679 50 30 IJEALN O=C(CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015767733 556549159 /nfs/dbraw/zinc/54/91/59/556549159.db2.gz LWTVXADIWHQWKN-FBHWPHLPSA-N 0 2 447.347 4.609 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1cccc(Cl)c1Cl ZINC000015767733 556549160 /nfs/dbraw/zinc/54/91/60/556549160.db2.gz LWTVXADIWHQWKN-FBHWPHLPSA-N 0 2 447.347 4.609 50 30 IJEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 ZINC000017084540 556656758 /nfs/dbraw/zinc/65/67/58/556656758.db2.gz RJDQGDMFGQZOSN-UFIXSJTLSA-N 0 2 428.385 4.975 50 30 IJEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 ZINC000017084540 556656761 /nfs/dbraw/zinc/65/67/61/556656761.db2.gz RJDQGDMFGQZOSN-UFIXSJTLSA-N 0 2 428.385 4.975 50 30 IJEALN COc1ccc(/N=C2/SC(CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2C)cc1 ZINC000096703680 557204338 /nfs/dbraw/zinc/20/43/38/557204338.db2.gz RWELJZYZJLAJIH-CULCSUMMSA-N 0 2 438.336 4.592 50 30 IJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 ZINC000102803848 557385869 /nfs/dbraw/zinc/38/58/69/557385869.db2.gz HHYLVBKPOFMBRJ-WOOAAIBNSA-N 0 2 434.473 4.979 50 30 IJEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000096451887 569400811 /nfs/dbraw/zinc/40/08/11/569400811.db2.gz SXENBFICLZFMFM-IVYUTVGYSA-N 0 2 441.483 4.886 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102886311 526956628 /nfs/dbraw/zinc/95/66/28/526956628.db2.gz XRKZTMHVSPJICB-OECAKDGASA-N 0 2 426.428 4.777 50 30 IJEALN O=C1Nc2ccccc2C1=NNc1nc2ccc(Br)cc2c(-c2ccccc2)n1 ZINC000018163205 527090255 /nfs/dbraw/zinc/09/02/55/527090255.db2.gz IDPKCPWQWUXAHQ-UHFFFAOYSA-N 0 2 444.292 4.828 50 30 IJEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000009601451 556302410 /nfs/dbraw/zinc/30/24/10/556302410.db2.gz DZFNKPLEOJVFPJ-IPQBESIJSA-N 0 2 429.517 4.595 50 30 IJEALN CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000009601451 556302413 /nfs/dbraw/zinc/30/24/13/556302413.db2.gz DZFNKPLEOJVFPJ-IPQBESIJSA-N 0 2 429.517 4.595 50 30 IJEALN CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000097944605 557177834 /nfs/dbraw/zinc/17/78/34/557177834.db2.gz JXANUARWMHIYPG-UHFFFAOYSA-N 0 2 432.590 4.973 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H]1c1ccco1 ZINC000000796052 557204942 /nfs/dbraw/zinc/20/49/42/557204942.db2.gz POOJYGRXTKHOHJ-INIZCTEOSA-N 0 2 426.837 4.919 50 30 IJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102707139 557366951 /nfs/dbraw/zinc/36/69/51/557366951.db2.gz BVWLNZLTCSQAAU-GROYHEBESA-N 0 2 433.247 4.818 50 30 IJEALN Cc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102803384 557385520 /nfs/dbraw/zinc/38/55/20/557385520.db2.gz JPZBIHGQCMPGHB-WOOAAIBNSA-N 0 2 443.286 4.912 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1 ZINC000102799306 557389460 /nfs/dbraw/zinc/38/94/60/557389460.db2.gz HLDJICZWSGGTPA-SELCWUDQSA-N 0 2 438.411 4.794 50 30 IJEALN CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 ZINC000009087497 562966907 /nfs/dbraw/zinc/96/69/07/562966907.db2.gz XDMZDRNYKIVYIW-OAHLLOKOSA-N 0 2 445.497 4.555 50 30 IJEALN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000016425344 568896848 /nfs/dbraw/zinc/89/68/48/568896848.db2.gz ZUVZRGOAYCVGIH-AYBZRNKSSA-N 0 2 425.554 4.817 50 30 IJEALN CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1=NNc1c(C)cc(C)cc1C ZINC000027497338 569215801 /nfs/dbraw/zinc/21/58/01/569215801.db2.gz YBWPMGXTTAKMJV-LKUDQCMESA-N 0 2 448.508 4.834 50 30 IJEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000009187641 569510356 /nfs/dbraw/zinc/51/03/56/569510356.db2.gz BGIRUMRKAMFMRA-AWEZNQCLSA-N 0 2 447.925 4.598 50 30 IJEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846450 569570989 /nfs/dbraw/zinc/57/09/89/569570989.db2.gz IRJIMRWPPNBRJL-MCMRFMRISA-N 0 2 445.544 4.856 50 30 IJEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846450 569570990 /nfs/dbraw/zinc/57/09/90/569570990.db2.gz IRJIMRWPPNBRJL-MCMRFMRISA-N 0 2 445.544 4.856 50 30 IJEALN C=CCSc1nnc2c(n1)O[C@@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100751409 519093171 /nfs/dbraw/zinc/09/31/71/519093171.db2.gz YOQCVGZDLWRBQR-FQEVSTJZSA-N 0 2 444.520 4.520 50 30 IJEALN COc1cc(F)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000026528102 522581992 /nfs/dbraw/zinc/58/19/92/522581992.db2.gz WIWIMBLJCJUTMY-UHFFFAOYSA-N 0 2 447.328 4.681 50 30 IJEALN N#Cc1c(=O)[nH]c(SCC(=O)N(c2ccccc2)c2ccccc2)nc1-c1ccccc1 ZINC000012731892 526517107 /nfs/dbraw/zinc/51/71/07/526517107.db2.gz WQNABKDPRYUDMH-UHFFFAOYSA-N 0 2 438.512 4.766 50 30 IJEALN O=C(CC1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc(Cl)c1 ZINC000013062820 527144361 /nfs/dbraw/zinc/14/43/61/527144361.db2.gz SFBDXAYSBXABRH-AWEZNQCLSA-N 0 2 427.835 4.607 50 30 IJEALN O=C(C[C@@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc(Cl)c1 ZINC000013062820 527144372 /nfs/dbraw/zinc/14/43/72/527144372.db2.gz SFBDXAYSBXABRH-AWEZNQCLSA-N 0 2 427.835 4.607 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 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429.545 4.890 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)CC1S/C(=N\c2ccc(C)c(C)c2)N(C)C1=O ZINC000017084384 556656782 /nfs/dbraw/zinc/65/67/82/556656782.db2.gz ZXBNHEXWUMRTNU-NKWDDMGQSA-N 0 2 431.945 4.556 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)CC1S/C(=N\c2ccc(C)c(C)c2)N(C)C1=O ZINC000017084385 556656840 /nfs/dbraw/zinc/65/68/40/556656840.db2.gz ZXBNHEXWUMRTNU-GLEDVZQVSA-N 0 2 431.945 4.556 50 30 IJEALN COCCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000102515153 557350776 /nfs/dbraw/zinc/35/07/76/557350776.db2.gz RHVYBLOTRIPGQI-HOGKFDNTSA-N 0 2 435.907 4.951 50 30 IJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 ZINC000102803846 557385939 /nfs/dbraw/zinc/38/59/39/557385939.db2.gz HHYLVBKPOFMBRJ-LFVOPCPISA-N 0 2 434.473 4.979 50 30 IJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000100341470 557400472 /nfs/dbraw/zinc/40/04/72/557400472.db2.gz SYOBOESVFKCCSC-QLYXXIJNSA-N 0 2 433.537 4.935 50 30 IJEALN Cc1ccc(N=C2SC(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1C ZINC000252627199 569203365 /nfs/dbraw/zinc/20/33/65/569203365.db2.gz ROSDVCHMGATMHX-KRWDZBQOSA-N 0 2 435.471 4.912 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=Nc2cc(C)ccc2C)N(C)C1=O ZINC000252635673 569207974 /nfs/dbraw/zinc/20/79/74/569207974.db2.gz WZHOZDHZZNPKHM-SFHVURJKSA-N 0 2 431.945 4.556 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)C[C@@H]1SC(=Nc2cc(C)ccc2C)N(C)C1=O ZINC000252635673 569207975 /nfs/dbraw/zinc/20/79/75/569207975.db2.gz WZHOZDHZZNPKHM-SFHVURJKSA-N 0 2 431.945 4.556 50 30 IJEALN Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2c(O)ccc3c(C)cc(=O)oc23)cc1 ZINC000252637314 569208209 /nfs/dbraw/zinc/20/82/09/569208209.db2.gz XRTOHEDDVGDIHD-UHFFFAOYSA-N 0 2 448.500 4.667 50 30 IJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000008827787 569477756 /nfs/dbraw/zinc/47/77/56/569477756.db2.gz VCSHZOLXJZIYQF-KRWDZBQOSA-N 0 2 433.247 4.974 50 30 IJEALN CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 ZINC000009042109 569497717 /nfs/dbraw/zinc/49/77/17/569497717.db2.gz OMAKRFNEQFPLND-MRXNPFEDSA-N 0 2 432.549 4.607 50 30 IJEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009428656 569533577 /nfs/dbraw/zinc/53/35/77/569533577.db2.gz JKJANMHHXGXWSK-IBGZPJMESA-N 0 2 438.823 4.620 50 30 IJEALN N#C[C@@H](C(=O)CCC(=O)[C@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000001613796 555706118 /nfs/dbraw/zinc/70/61/18/555706118.db2.gz VGMMDEDWZHXPPI-KBPBESRZSA-N 0 2 430.514 4.739 50 30 IJEALN CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000096298927 557194795 /nfs/dbraw/zinc/19/47/95/557194795.db2.gz VSABCQWFCNSOKP-OAQYLSRUSA-N 0 2 442.512 4.638 50 30 IJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000102707137 557366979 /nfs/dbraw/zinc/36/69/79/557366979.db2.gz BVWLNZLTCSQAAU-HVESIFNPSA-N 0 2 433.247 4.818 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 ZINC000009996237 569151370 /nfs/dbraw/zinc/15/13/70/569151370.db2.gz ZYLSEYXMSIYWAV-GOSISDBHSA-N 0 2 443.557 4.939 50 30 IJEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 ZINC000009996237 569151372 /nfs/dbraw/zinc/15/13/72/569151372.db2.gz ZYLSEYXMSIYWAV-GOSISDBHSA-N 0 2 443.557 4.939 50 30 IJEALN COc1ccc(/C=C2/Oc3c(ccc(O)c3CN3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 ZINC000253414107 569266142 /nfs/dbraw/zinc/26/61/42/569266142.db2.gz WMOXJCAFJCPDJA-JIOFHBDDSA-N 0 2 443.499 4.591 50 30 biogenic IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009328656 569522933 /nfs/dbraw/zinc/52/29/33/569522933.db2.gz XEYPGGGSSKDJLX-POICXBNUSA-N 0 2 426.428 4.777 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000008385743 556161433 /nfs/dbraw/zinc/16/14/33/556161433.db2.gz HARMNPONHKDRNR-AWEZNQCLSA-N 0 2 447.775 4.883 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000008385743 556161437 /nfs/dbraw/zinc/16/14/37/556161437.db2.gz HARMNPONHKDRNR-AWEZNQCLSA-N 0 2 447.775 4.883 50 30 IJEALN Oc1c(Br)cc(Br)cc1C=NNc1nc2ccccc2s1 ZINC000013943116 556340726 /nfs/dbraw/zinc/34/07/26/556340726.db2.gz SOJREPRYOQIVDR-REZTVBANSA-N 0 2 427.121 4.973 50 30 IJEALN CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796050 557204923 /nfs/dbraw/zinc/20/49/23/557204923.db2.gz OSTIQCZHNXHCCC-SFHVURJKSA-N 0 2 436.445 4.664 50 30 IJEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 ZINC000102798591 557389358 /nfs/dbraw/zinc/38/93/58/557389358.db2.gz LWTXCJQENKKRSM-SBXHHDGASA-N 0 2 443.499 4.855 50 30 IJEALN Cc1ccc(N2C(=O)[C@@]([N-]c3[nH+]ccs3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002423872 569302351 /nfs/dbraw/zinc/30/23/51/569302351.db2.gz FUJFKVKZTFRRBI-HXUWFJFHSA-N 0 2 435.471 4.855 50 30 IJEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC ZINC000096451888 569400827 /nfs/dbraw/zinc/40/08/27/569400827.db2.gz SXENBFICLZFMFM-CDIAOGBUSA-N 0 2 441.483 4.886 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 ZINC000009366870 569526314 /nfs/dbraw/zinc/52/63/14/569526314.db2.gz TVWKDPGYJINBMX-QGZVFWFLSA-N 0 2 433.562 4.747 50 30 IJEALN Cc1csc([C@H](C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 ZINC000009366870 569526315 /nfs/dbraw/zinc/52/63/15/569526315.db2.gz TVWKDPGYJINBMX-QGZVFWFLSA-N 0 2 433.562 4.747 50 30 IJEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846449 569571039 /nfs/dbraw/zinc/57/10/39/569571039.db2.gz IRJIMRWPPNBRJL-YMVPSHTBSA-N 0 2 445.544 4.856 50 30 IJEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846449 569571040 /nfs/dbraw/zinc/57/10/40/569571040.db2.gz IRJIMRWPPNBRJL-YMVPSHTBSA-N 0 2 445.544 4.856 50 30 IJEALN CCOc1ccc(/N=C2\SC(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 ZINC000009601448 520860824 /nfs/dbraw/zinc/86/08/24/520860824.db2.gz NOUFBSNBTGVZDO-GOTYSUTNSA-N 0 2 431.945 4.637 50 30 IJEALN Cc1ccc(C=NN=C2NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000252621881 556692942 /nfs/dbraw/zinc/69/29/42/556692942.db2.gz NIZRGWJLAGCIFG-MRXNPFEDSA-N 0 2 434.443 4.804 50 30 IJEALN Cc1ccc(C=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 ZINC000252621881 556692944 /nfs/dbraw/zinc/69/29/44/556692944.db2.gz NIZRGWJLAGCIFG-MRXNPFEDSA-N 0 2 434.443 4.804 50 30 IJEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331894 557400319 /nfs/dbraw/zinc/40/03/19/557400319.db2.gz DEPVNDFPCAUFKJ-XOJXFWDVSA-N 0 2 441.483 4.886 50 30 IJEALN CCCC(CCC)N=Nc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] ZINC000008686837 562962883 /nfs/dbraw/zinc/96/28/83/562962883.db2.gz XKNKXDJRZRSUDI-UHFFFAOYSA-N 0 2 434.518 4.772 50 30 IJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 ZINC000008827786 569477707 /nfs/dbraw/zinc/47/77/07/569477707.db2.gz VCSHZOLXJZIYQF-QGZVFWFLSA-N 0 2 433.247 4.974 50 30 IJEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009357548 569525599 /nfs/dbraw/zinc/52/55/99/569525599.db2.gz NDBNRVXRKGIGMS-FPWVCWHKSA-N 0 2 441.483 4.886 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001220360 555685718 /nfs/dbraw/zinc/68/57/18/555685718.db2.gz RQDPDDWHELXZBW-NSFRLNINSA-N 0 2 426.428 4.777 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000008385297 556161232 /nfs/dbraw/zinc/16/12/32/556161232.db2.gz MWDLRJIWVAKLCG-MRXNPFEDSA-N 0 2 440.491 4.722 50 30 IJEALN O=C(C[C@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 ZINC000008385297 556161234 /nfs/dbraw/zinc/16/12/34/556161234.db2.gz MWDLRJIWVAKLCG-MRXNPFEDSA-N 0 2 440.491 4.722 50 30 IJEALN CCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000009601452 556302422 /nfs/dbraw/zinc/30/24/22/556302422.db2.gz DZFNKPLEOJVFPJ-NWIBBQCFSA-N 0 2 429.517 4.595 50 30 IJEALN CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 ZINC000009601452 556302424 /nfs/dbraw/zinc/30/24/24/556302424.db2.gz DZFNKPLEOJVFPJ-NWIBBQCFSA-N 0 2 429.517 4.595 50 30 IJEALN CCc1ccc2c(c1)C(=NNc1nc(-c3ccc(Br)cc3)cs1)C(=O)N2 ZINC000013857155 556321436 /nfs/dbraw/zinc/32/14/36/556321436.db2.gz GYMUYFBHRWBNCN-UHFFFAOYSA-N 0 2 427.327 4.903 50 30 IJEALN N#C[C@H](C(=O)CCC(=O)[C@H](C#N)c1nc2ccccc2s1)c1nc2ccccc2s1 ZINC000018066625 556682736 /nfs/dbraw/zinc/68/27/36/556682736.db2.gz VGMMDEDWZHXPPI-OKILXGFUSA-N 0 2 430.514 4.739 50 30 IJEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102730882 557371469 /nfs/dbraw/zinc/37/14/69/557371469.db2.gz AAYHEUJSSQTUAT-IBOXJLQUSA-N 0 2 435.288 4.978 50 30 IJEALN O=C(C[C@@H]1SC(=NN=C2c3ccccc3-c3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000001797419 568908313 /nfs/dbraw/zinc/90/83/13/568908313.db2.gz UUFIGRGWTKAUJU-NRFANRHFSA-N 0 2 445.931 4.933 50 30 IJEALN O=C(CC1SC(=NN=C2c3ccccc3-c3ccccc32)NC1=O)c1ccc(Cl)cc1 ZINC000001797419 568908314 /nfs/dbraw/zinc/90/83/14/568908314.db2.gz UUFIGRGWTKAUJU-NRFANRHFSA-N 0 2 445.931 4.933 50 30 IJEALN CCCCCCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O ZINC000003251748 569442944 /nfs/dbraw/zinc/44/29/44/569442944.db2.gz BKGCCBJGPZBEAJ-UHFFFAOYSA-N 0 2 431.330 4.780 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009436377 569534872 /nfs/dbraw/zinc/53/48/72/569534872.db2.gz ZYLPLWWVPSYZQK-UUFSLDAJSA-N 0 2 426.428 4.777 50 30 IJEALN C=CCSc1nnc2c(n1)O[C@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccccc1-2 ZINC000100751407 556605487 /nfs/dbraw/zinc/60/54/87/556605487.db2.gz YOQCVGZDLWRBQR-HXUWFJFHSA-N 0 2 444.520 4.520 50 30 IJEALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000101114209 557330145 /nfs/dbraw/zinc/33/01/45/557330145.db2.gz MWNIZSOBRFMPNK-GZTJUZNOSA-N 0 2 441.354 4.980 50 30 IJEALN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 ZINC000103886015 557442551 /nfs/dbraw/zinc/44/25/51/557442551.db2.gz RJDQGDMFGQZOSN-BWORXHKJSA-N 0 2 428.385 4.975 50 30 IJEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 ZINC000103886015 557442554 /nfs/dbraw/zinc/44/25/54/557442554.db2.gz RJDQGDMFGQZOSN-BWORXHKJSA-N 0 2 428.385 4.975 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(F)c1 ZINC000008837084 562965193 /nfs/dbraw/zinc/96/51/93/562965193.db2.gz MKLJLPCLXLXJEF-GOSISDBHSA-N 0 2 438.411 4.950 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1 ZINC000008899841 562965878 /nfs/dbraw/zinc/96/58/78/562965878.db2.gz MKLJLPCLXLXJEF-SFHVURJKSA-N 0 2 438.411 4.950 50 30 IJEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000252624369 569202630 /nfs/dbraw/zinc/20/26/30/569202630.db2.gz PMPPRWHSFPTPAL-QHCPKHFHSA-N 0 2 443.572 4.567 50 30 IJEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)NCCc1ccccc1 ZINC000252624369 569202631 /nfs/dbraw/zinc/20/26/31/569202631.db2.gz PMPPRWHSFPTPAL-QHCPKHFHSA-N 0 2 443.572 4.567 50 30 IJEALN CCc1ccccc1N=C1SC(CC(=O)Nc2cc(Cl)ccc2OC)C(=O)N1C ZINC000252630286 569204014 /nfs/dbraw/zinc/20/40/14/569204014.db2.gz UYMFKLAIIARMIN-GOSISDBHSA-N 0 2 431.945 4.501 50 30 IJEALN CCc1ccccc1N=C1S[C@H](CC(=O)Nc2cc(Cl)ccc2OC)C(=O)N1C ZINC000252630286 569204015 /nfs/dbraw/zinc/20/40/15/569204015.db2.gz UYMFKLAIIARMIN-GOSISDBHSA-N 0 2 431.945 4.501 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)CC1SC(=Nc2cc(C)ccc2C)N(C)C1=O ZINC000252635670 569207986 /nfs/dbraw/zinc/20/79/86/569207986.db2.gz WZHOZDHZZNPKHM-GOSISDBHSA-N 0 2 431.945 4.556 50 30 IJEALN COc1ccc(Cl)cc1NC(=O)C[C@H]1SC(=Nc2cc(C)ccc2C)N(C)C1=O ZINC000252635670 569207987 /nfs/dbraw/zinc/20/79/87/569207987.db2.gz WZHOZDHZZNPKHM-GOSISDBHSA-N 0 2 431.945 4.556 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(F)cc1 ZINC000009353877 569524919 /nfs/dbraw/zinc/52/49/19/569524919.db2.gz URSGVUZKLFITHY-SFHVURJKSA-N 0 2 438.411 4.950 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1 ZINC000009353879 569524943 /nfs/dbraw/zinc/52/49/43/569524943.db2.gz URSGVUZKLFITHY-GOSISDBHSA-N 0 2 438.411 4.950 50 30 IJEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000009428655 569533536 /nfs/dbraw/zinc/53/35/36/569533536.db2.gz JKJANMHHXGXWSK-LJQANCHMSA-N 0 2 438.823 4.620 50 30 IJEALN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 ZINC000009472446 519024621 /nfs/dbraw/zinc/02/46/21/519024621.db2.gz ZCSDGEAQFPRBCW-QFIPXVFZSA-N 0 2 433.435 4.762 50 30 IJEALN Cc1ccccc1NC(=O)CC1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000000996876 555599012 /nfs/dbraw/zinc/59/90/12/555599012.db2.gz PXDLYQGOYAFOED-OAHLLOKOSA-N 0 2 441.862 4.915 50 30 IJEALN Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O ZINC000000996876 555599016 /nfs/dbraw/zinc/59/90/16/555599016.db2.gz PXDLYQGOYAFOED-OAHLLOKOSA-N 0 2 441.862 4.915 50 30 IJEALN O=C(NC([N-]c1[nH+]c2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F)c1ccccc1F ZINC000008445281 556179666 /nfs/dbraw/zinc/17/96/66/556179666.db2.gz ZYHQYLSLMCQUAK-UHFFFAOYSA-N 0 2 441.372 4.824 50 30 IJEALN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101406873 557283937 /nfs/dbraw/zinc/28/39/37/557283937.db2.gz OCMCOXZJIRPXNS-GOTSBPSXSA-N 0 2 445.544 4.856 50 30 IJEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101406873 557283941 /nfs/dbraw/zinc/28/39/41/557283941.db2.gz OCMCOXZJIRPXNS-GOTSBPSXSA-N 0 2 445.544 4.856 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1F ZINC000102497195 557336610 /nfs/dbraw/zinc/33/66/10/557336610.db2.gz UFWWXKSLLPAAMM-GHNGSUTGSA-N 0 2 438.411 4.794 50 30 IJEALN N#Cc1c(=O)[nH]c(SC=C2NC3(CCCC3)Cc3ccccc32)nc1-c1ccccc1 ZINC000100176455 557347672 /nfs/dbraw/zinc/34/76/72/557347672.db2.gz ZVPRWMGXAJYDDS-LTGZKZEYSA-N 0 2 426.545 4.858 50 30 IJEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102866780 557404810 /nfs/dbraw/zinc/40/48/10/557404810.db2.gz DXRNOFPZWAOQQM-BCXXCYPGSA-N 0 2 426.428 4.777 50 30 IJEALN COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N2C)cc1 ZINC000001012343 568651873 /nfs/dbraw/zinc/65/18/73/568651873.db2.gz UGQSOSHHDWXVKT-XJJUFAKPSA-N 0 2 437.304 4.719 50 30 IJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(Cl)cc2Cl)cc1 ZINC000027023698 568939273 /nfs/dbraw/zinc/93/92/73/568939273.db2.gz GRHWPZYEXDDUMA-INIZCTEOSA-N 0 2 446.315 4.936 50 30 IJEALN COC(=O)CC1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O ZINC000008771177 569475196 /nfs/dbraw/zinc/47/51/96/569475196.db2.gz HAGBHSXJFYPWKB-YPYXJLKGSA-N 0 2 441.940 4.559 50 30 IJEALN COC(=O)C[C@@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O ZINC000008771177 569475197 /nfs/dbraw/zinc/47/51/97/569475197.db2.gz HAGBHSXJFYPWKB-YPYXJLKGSA-N 0 2 441.940 4.559 50 30 IJEALN Cc1ccc(S(=O)(=O)N=C(O)N(C)c2cc(Cl)ccc2C(=O)c2ccccc2)cc1 ZINC000002582433 555788686 /nfs/dbraw/zinc/78/86/86/555788686.db2.gz PHVGWIZGOIMOSJ-UHFFFAOYSA-N 0 2 442.924 4.619 50 30 IJEALN O=C(CC1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386152 556161866 /nfs/dbraw/zinc/16/18/66/556161866.db2.gz DGYOVTHHLHLFSA-AWEZNQCLSA-N 0 2 446.882 4.595 50 30 IJEALN O=C(C[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F ZINC000008386152 556161871 /nfs/dbraw/zinc/16/18/71/556161871.db2.gz DGYOVTHHLHLFSA-AWEZNQCLSA-N 0 2 446.882 4.595 50 30 IJEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 ZINC000009846436 556313549 /nfs/dbraw/zinc/31/35/49/556313549.db2.gz DAMOGCXEZXMIAN-GOTYSUTNSA-N 0 2 431.945 4.719 50 30 IJEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 ZINC000009846436 556313553 /nfs/dbraw/zinc/31/35/53/556313553.db2.gz DAMOGCXEZXMIAN-GOTYSUTNSA-N 0 2 431.945 4.719 50 30 IJEALN CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000009187640 569510353 /nfs/dbraw/zinc/51/03/53/569510353.db2.gz BGIRUMRKAMFMRA-CQSZACIVSA-N 0 2 447.925 4.598 50 30 IJEALN COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O ZINC000009464459 569537646 /nfs/dbraw/zinc/53/76/46/569537646.db2.gz BBBBPCXWSLZGFE-HGMWAIBESA-N 0 2 441.483 4.892 50 30 IJEALN C#CCOc1ccc(/C=C2\C[N@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1OCC ZINC000012808916 518320739 /nfs/dbraw/zinc/32/07/39/518320739.db2.gz UQKIKVNBZYTUBL-XMHGGMMESA-N 0 2 442.515 4.720 50 30 IJEALN C#CCOc1ccc(/C=C2\C[N@@H+](CC)Cc3c2nc2ccccc2c3C(=O)[O-])cc1OCC ZINC000012808916 518320747 /nfs/dbraw/zinc/32/07/47/518320747.db2.gz UQKIKVNBZYTUBL-XMHGGMMESA-N 0 2 442.515 4.720 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000004489061 555997202 /nfs/dbraw/zinc/99/72/02/555997202.db2.gz MZOCYHSQZJDYIA-AWEZNQCLSA-N 0 2 446.882 4.595 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl ZINC000004489061 555997207 /nfs/dbraw/zinc/99/72/07/555997207.db2.gz MZOCYHSQZJDYIA-AWEZNQCLSA-N 0 2 446.882 4.595 50 30 IJEALN Cc1cc(O)c(C(=O)C2=CSc3nnc(-c4ccc(Cl)cc4)n3N=C2)cc1Cl ZINC000096593777 569401970 /nfs/dbraw/zinc/40/19/70/569401970.db2.gz CHQLQBJOXUFSQZ-UHFFFAOYSA-N 0 2 431.304 4.972 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 ZINC000009366872 569526358 /nfs/dbraw/zinc/52/63/58/569526358.db2.gz TVWKDPGYJINBMX-KRWDZBQOSA-N 0 2 433.562 4.747 50 30 IJEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 ZINC000009366872 569526359 /nfs/dbraw/zinc/52/63/59/569526359.db2.gz TVWKDPGYJINBMX-KRWDZBQOSA-N 0 2 433.562 4.747 50 30 IJEALN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1 ZINC000009472444 569538961 /nfs/dbraw/zinc/53/89/61/569538961.db2.gz ZCSDGEAQFPRBCW-JOCHJYFZSA-N 0 2 433.435 4.762 50 30 IJEALN Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1C ZINC000068766775 525972700 /nfs/dbraw/zinc/97/27/00/525972700.db2.gz ROSDVCHMGATMHX-YIGGXCJMSA-N 0 2 435.471 4.912 50 30 IJEALN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)ccc1O ZINC000001219491 555685308 /nfs/dbraw/zinc/68/53/08/555685308.db2.gz FIPNWKDLZYPFQW-SWDTZWKESA-N 0 2 427.456 4.583 50 30 IJEALN CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1=NNc1ccc(C)cc1C ZINC000013939978 556337293 /nfs/dbraw/zinc/33/72/93/556337293.db2.gz HZDCSYQAIUKRTE-LYBHJNIJSA-N 0 2 434.481 4.526 50 30 IJEALN COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101406870 557284107 /nfs/dbraw/zinc/28/41/07/557284107.db2.gz OCMCOXZJIRPXNS-SIHNDCSESA-N 0 2 445.544 4.856 50 30 IJEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 ZINC000101406870 557284108 /nfs/dbraw/zinc/28/41/08/557284108.db2.gz OCMCOXZJIRPXNS-SIHNDCSESA-N 0 2 445.544 4.856 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(F)c1 ZINC000102799311 557389422 /nfs/dbraw/zinc/38/94/22/557389422.db2.gz HLDJICZWSGGTPA-GHNGSUTGSA-N 0 2 438.411 4.794 50 30 IJEALN O=C(CC1SC(=NN=Cc2cccs2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252609561 569195358 /nfs/dbraw/zinc/19/53/58/569195358.db2.gz HUTCQBPPKKUJJC-ZDUSSCGKSA-N 0 2 426.445 4.558 50 30 IJEALN O=C(C[C@@H]1SC(=NN=Cc2cccs2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252609561 569195360 /nfs/dbraw/zinc/19/53/60/569195360.db2.gz HUTCQBPPKKUJJC-ZDUSSCGKSA-N 0 2 426.445 4.558 50 30 IJEALN CCc1[nH]n(Cc2ccccc2C)c(=O)c1CCNC(=O)c1cc(F)cc(Cl)c1O ZINC000328598896 569318135 /nfs/dbraw/zinc/31/81/35/569318135.db2.gz OTDBNFVZFLKTEO-MRXNPFEDSA-N 0 2 431.895 4.612 50 30 IJEALN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000008816026 569476780 /nfs/dbraw/zinc/47/67/80/569476780.db2.gz NDGNRQUEGVSHQE-XGTYDZQNSA-N 0 2 444.969 4.848 50 30 IJEALN Cc1cc(Cl)ccc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000008816026 569476781 /nfs/dbraw/zinc/47/67/81/569476781.db2.gz NDGNRQUEGVSHQE-XGTYDZQNSA-N 0 2 444.969 4.848 50 30 IJEALN Cc1cc(Cl)ccc1NC(=O)CC1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000008816025 569476792 /nfs/dbraw/zinc/47/67/92/569476792.db2.gz NDGNRQUEGVSHQE-CLXZYQIKSA-N 0 2 444.969 4.848 50 30 IJEALN Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O ZINC000008816025 569476793 /nfs/dbraw/zinc/47/67/93/569476793.db2.gz NDGNRQUEGVSHQE-CLXZYQIKSA-N 0 2 444.969 4.848 50 30 IJEALN COc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000101636267 557291836 /nfs/dbraw/zinc/29/18/36/557291836.db2.gz JUUBZUTTZIXGQK-REZTVBANSA-N 0 2 430.052 4.585 50 30 IJEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000100331890 557400273 /nfs/dbraw/zinc/40/02/73/557400273.db2.gz DEPVNDFPCAUFKJ-BEWKRWDNSA-N 0 2 441.483 4.886 50 30 IJEALN N#Cc1c(=O)[nH]c(SCC(=O)c2ccc(OC(F)(F)F)cc2)nc1-c1cccs1 ZINC000001043119 568654036 /nfs/dbraw/zinc/65/40/36/568654036.db2.gz VAVHHTLUITURBF-UHFFFAOYSA-N 0 2 437.424 4.656 50 30 IJEALN COC(=O)CC1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O ZINC000008771175 569475152 /nfs/dbraw/zinc/47/51/52/569475152.db2.gz HAGBHSXJFYPWKB-FOFUNRBPSA-N 0 2 441.940 4.559 50 30 IJEALN COC(=O)C[C@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O ZINC000008771175 569475153 /nfs/dbraw/zinc/47/51/53/569475153.db2.gz HAGBHSXJFYPWKB-FOFUNRBPSA-N 0 2 441.940 4.559 50 30 IJEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 ZINC000009357545 569525635 /nfs/dbraw/zinc/52/56/35/569525635.db2.gz NDBNRVXRKGIGMS-XPWJMRBPSA-N 0 2 441.483 4.886 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)n1 ZINC000009846707 569571084 /nfs/dbraw/zinc/57/10/84/569571084.db2.gz OYIFUBLTYBWOFX-GWCFXTLKSA-N 0 2 430.580 4.656 50 30 IJEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)n1 ZINC000009846707 569571085 /nfs/dbraw/zinc/57/10/85/569571085.db2.gz OYIFUBLTYBWOFX-GWCFXTLKSA-N 0 2 430.580 4.656 50 30 IJEALN COc1ccc(NC(=O)CC2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000008386301 524524451 /nfs/dbraw/zinc/52/44/51/524524451.db2.gz JKDGIAXNGCBGJK-MONKAWABSA-N 0 2 443.613 4.989 50 30 IJEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 ZINC000008386301 524524463 /nfs/dbraw/zinc/52/44/63/524524463.db2.gz JKDGIAXNGCBGJK-MONKAWABSA-N 0 2 443.613 4.989 50 30 IJEALN O=C(CC1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000083331766 527143792 /nfs/dbraw/zinc/14/37/92/527143792.db2.gz ZVFZCPZCPHBJJD-UISISTTKSA-N 0 2 447.347 4.609 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C\C=C\c2ccccc2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000083331766 527143813 /nfs/dbraw/zinc/14/38/13/527143813.db2.gz ZVFZCPZCPHBJJD-UISISTTKSA-N 0 2 447.347 4.609 50 30 IJEALN CC/N=C1\SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000000986996 555595085 /nfs/dbraw/zinc/59/50/85/555595085.db2.gz XYTSGRASIQPJSI-BWORXHKJSA-N 0 2 428.385 4.975 50 30 IJEALN CC/N=C1\S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 ZINC000000986996 555595089 /nfs/dbraw/zinc/59/50/89/555595089.db2.gz XYTSGRASIQPJSI-BWORXHKJSA-N 0 2 428.385 4.975 50 30 IJEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)c1 ZINC000008385027 556160881 /nfs/dbraw/zinc/16/08/81/556160881.db2.gz OXSFOEYCEWTMOK-WLXKGNRNSA-N 0 2 426.542 4.768 50 30 IJEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)c1 ZINC000008385027 556160885 /nfs/dbraw/zinc/16/08/85/556160885.db2.gz OXSFOEYCEWTMOK-WLXKGNRNSA-N 0 2 426.542 4.768 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385068 556160935 /nfs/dbraw/zinc/16/09/35/556160935.db2.gz YQLJDOURTPLTCA-INIZCTEOSA-N 0 2 440.491 4.722 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385068 556160937 /nfs/dbraw/zinc/16/09/37/556160937.db2.gz YQLJDOURTPLTCA-INIZCTEOSA-N 0 2 440.491 4.722 50 30 IJEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 ZINC000009846435 556313080 /nfs/dbraw/zinc/31/30/80/556313080.db2.gz DAMOGCXEZXMIAN-YQMDHOPXSA-N 0 2 431.945 4.719 50 30 IJEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 ZINC000009846435 556313085 /nfs/dbraw/zinc/31/30/85/556313085.db2.gz DAMOGCXEZXMIAN-YQMDHOPXSA-N 0 2 431.945 4.719 50 30 IJEALN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846306 556313124 /nfs/dbraw/zinc/31/31/24/556313124.db2.gz PRGAWTBLXYPNFS-MCMRFMRISA-N 0 2 429.545 4.890 50 30 IJEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1 ZINC000009846306 556313132 /nfs/dbraw/zinc/31/31/32/556313132.db2.gz PRGAWTBLXYPNFS-MCMRFMRISA-N 0 2 429.545 4.890 50 30 IJEALN CCCN1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(OCC)cc1 ZINC000252628525 556692847 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ZINC000252621880 569201792 /nfs/dbraw/zinc/20/17/92/569201792.db2.gz NIZRGWJLAGCIFG-INIZCTEOSA-N 0 2 434.443 4.804 50 30 IJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n1 ZINC000009466500 569538210 /nfs/dbraw/zinc/53/82/10/569538210.db2.gz LURAKBNWXJWUIE-SFHVURJKSA-N 0 2 449.561 4.628 50 30 IJEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n1 ZINC000009466500 569538211 /nfs/dbraw/zinc/53/82/11/569538211.db2.gz LURAKBNWXJWUIE-SFHVURJKSA-N 0 2 449.561 4.628 50 30 IJEALN CCCC(CCC)N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1 ZINC000012601205 519883303 /nfs/dbraw/zinc/88/33/03/519883303.db2.gz YASIXNQVJFFHRY-UHFFFAOYSA-N 0 2 434.518 4.772 50 30 IJEALN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1C ZINC000001167836 555664945 /nfs/dbraw/zinc/66/49/45/555664945.db2.gz KJNYSNSGLDSTSW-HSZRJFAPSA-N 0 2 446.478 4.706 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000008385742 556161462 /nfs/dbraw/zinc/16/14/62/556161462.db2.gz HARMNPONHKDRNR-CQSZACIVSA-N 0 2 447.775 4.883 50 30 IJEALN O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(Cl)c(Cl)cc1Cl ZINC000008385742 556161464 /nfs/dbraw/zinc/16/14/64/556161464.db2.gz HARMNPONHKDRNR-CQSZACIVSA-N 0 2 447.775 4.883 50 30 IJEALN N#C[C@H](c1ccc(Cl)cc1)c1cc(F)c(S(=O)(=O)Nc2nccs2)cc1F ZINC000097757556 556337901 /nfs/dbraw/zinc/33/79/01/556337901.db2.gz HMAUHYFQAUGNEP-CYBMUJFWSA-N 0 2 425.869 4.531 50 30 IJEALN O=C(CC1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000015768379 556549468 /nfs/dbraw/zinc/54/94/68/556549468.db2.gz XORZSQGLUBHUOE-HNNXBMFYSA-N 0 2 427.357 4.620 50 30 IJEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCC2)NC1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000015768379 556549473 /nfs/dbraw/zinc/54/94/73/556549473.db2.gz XORZSQGLUBHUOE-HNNXBMFYSA-N 0 2 427.357 4.620 50 30 IJEALN C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(Br)c(C)c3)cc2[nH]c1=S ZINC000010916776 557099151 /nfs/dbraw/zinc/09/91/51/557099151.db2.gz ITMFFOCZJQJXGV-UHFFFAOYSA-N 0 2 430.327 4.568 50 30 IJEALN CCc1ccc(-n2c(O)c(C=Nc3cccc(Br)c3)c(=O)[nH]c2=S)cc1 ZINC000101596757 557291366 /nfs/dbraw/zinc/29/13/66/557291366.db2.gz XRTPDYONAZYECT-SRZZPIQSSA-N 0 2 430.327 4.676 50 30 IJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 ZINC000102704587 557366148 /nfs/dbraw/zinc/36/61/48/557366148.db2.gz NNYABUVHNOYMJJ-LFVOPCPISA-N 0 2 434.473 4.979 50 30 IJEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1 ZINC000102925151 557409669 /nfs/dbraw/zinc/40/96/69/557409669.db2.gz BCAHCUHTZCJDMV-SELCWUDQSA-N 0 2 438.411 4.794 50 30 IJEALN CCc1ccccc1N=C1SC(CC(=O)Nc2cc(Cl)ccc2OC)C(=O)N1C ZINC000252630287 569204111 /nfs/dbraw/zinc/20/41/11/569204111.db2.gz UYMFKLAIIARMIN-SFHVURJKSA-N 0 2 431.945 4.501 50 30 IJEALN CCc1ccccc1N=C1S[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)C(=O)N1C ZINC000252630287 569204113 /nfs/dbraw/zinc/20/41/13/569204113.db2.gz UYMFKLAIIARMIN-SFHVURJKSA-N 0 2 431.945 4.501 50 30 IJEALN Oc1c(Br)cc(C=NNC([S-])=[NH+]c2ccccc2)cc1Br ZINC000008798183 569476389 /nfs/dbraw/zinc/47/63/89/569476389.db2.gz XHYKLNHHDSDUCU-CAOOACKPSA-N 0 2 429.137 4.649 50 30 IJEALN