smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1csc(C(C#N)C(=O)c2sccc2Br)n1 ZINC000048520417 526402077 /nfs/dbraw/zinc/40/20/77/526402077.db2.gz BTPNMSKHHJOKGO-ZETCQYMHSA-N 0 2 327.228 3.766 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)c2sccc2Br)n1 ZINC000048520417 526402082 /nfs/dbraw/zinc/40/20/82/526402082.db2.gz BTPNMSKHHJOKGO-ZETCQYMHSA-N 0 2 327.228 3.766 50 30 EHEALN O=[N+]([O-])c1ccc(/N=C/c2cc(Br)ccc2O)c(O)c1 ZINC000100033340 563982301 /nfs/dbraw/zinc/98/23/01/563982301.db2.gz IGIZOBVAPBCLPK-VIZOYTHASA-N 0 2 337.129 3.519 50 30 EHEALN Cc1cc(O)c(C(=O)C=Cc2cc(-c3cccs3)cs2)c(=O)o1 ZINC000102500639 564020091 /nfs/dbraw/zinc/02/00/91/564020091.db2.gz WGPZIAJQDAAMSK-DWTRPJMMSA-N 0 2 344.413 3.705 50 30 EHEALN C=CCn1c(O)c(C(=O)Nc2cc(C)ccc2C)c(=O)c2ccccc21 ZINC000001307607 564063098 /nfs/dbraw/zinc/06/30/98/564063098.db2.gz KHLDDWMYTGGJSR-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000001307607 564063099 /nfs/dbraw/zinc/06/30/99/564063099.db2.gz KHLDDWMYTGGJSR-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CCOC(=O)Nc1cccc(C(O)=C(C#N)c2nc(C)cs2)c1 ZINC000041518593 564174015 /nfs/dbraw/zinc/17/40/15/564174015.db2.gz QWLYLWVYMGAYIW-ZDUSSCGKSA-N 0 2 329.381 3.510 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000100602491 202313039 /nfs/dbraw/zinc/31/30/39/202313039.db2.gz DPARLHKMNYAHGK-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2)S1)C(C)(C)C ZINC000005101829 563520832 /nfs/dbraw/zinc/52/08/32/563520832.db2.gz LXMOPGBNGDKIEM-HSWQHBDASA-N 0 2 346.456 3.865 50 30 EHEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C ZINC000005101829 563520838 /nfs/dbraw/zinc/52/08/38/563520838.db2.gz LXMOPGBNGDKIEM-HSWQHBDASA-N 0 2 346.456 3.865 50 30 EHEALN NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575821 563963257 /nfs/dbraw/zinc/96/32/57/563963257.db2.gz VQHXSBVNMOZRLC-REOHCLBHSA-N 0 2 329.065 3.557 50 30 EHEALN CCCCCOc1ccc(CN2c3ccccc3C(=NO)C2=O)cc1 ZINC000253388798 564130410 /nfs/dbraw/zinc/13/04/10/564130410.db2.gz GUJYFBIUCGCGSK-UHFFFAOYSA-N 0 2 338.407 3.981 50 30 EHEALN N#CC(C(=O)C[C@@H]1OCCc2ccccc21)c1nc2ccccc2o1 ZINC000096407066 564147375 /nfs/dbraw/zinc/14/73/75/564147375.db2.gz XZXHWRIFPGZUEF-KXBFYZLASA-N 0 2 332.359 3.708 50 30 EHEALN O=C1C(=NO)c2ccccc2N1CCCOc1ccc2ccccc2c1 ZINC000254733834 564153188 /nfs/dbraw/zinc/15/31/88/564153188.db2.gz HVCHPRVZVHRXIQ-UHFFFAOYSA-N 0 2 346.386 3.834 50 30 EHEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccccc1 ZINC000101247398 206285282 /nfs/dbraw/zinc/28/52/82/206285282.db2.gz SKRLYVQSBRBNRS-GHNGSUTGSA-N 0 2 333.387 3.603 50 30 EHEALN CCOC(=O)c1c(C)c(C)sc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000013118954 563688498 /nfs/dbraw/zinc/68/84/98/563688498.db2.gz UYJIFFBOCONFHH-CAOOACKPSA-N 0 2 348.380 3.906 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccccc1C ZINC000000522720 564021130 /nfs/dbraw/zinc/02/11/30/564021130.db2.gz GSMXLEQUQRDFEP-KRWDZBQOSA-N 0 2 325.339 3.623 50 30 EHEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c3nc4ccccc4n3c2)c1 ZINC000001398280 564064399 /nfs/dbraw/zinc/06/43/99/564064399.db2.gz DMQIXLDNRATNBD-UHFFFAOYSA-N 0 2 327.343 3.604 50 30 EHEALN [O-]N=C(c1c[nH+]c2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F ZINC000575408791 564078851 /nfs/dbraw/zinc/07/88/51/564078851.db2.gz URVFEROXYXOLJR-UHFFFAOYSA-N 0 2 331.603 3.747 50 30 EHEALN CN1c2ccccc2C(=NNc2nc(-c3ccccc3)cs2)C1=O ZINC000101463910 204008438 /nfs/dbraw/zinc/00/84/38/204008438.db2.gz IYANUSWDMYUGDN-CAPFRKAQSA-N 0 2 334.404 3.603 50 30 EHEALN N#Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000000151670 206208478 /nfs/dbraw/zinc/20/84/78/206208478.db2.gz ALGGSAKYNBNRSC-UHFFFAOYSA-N 0 2 333.221 3.727 50 30 EHEALN N#CC(C(=O)CN1CCCc2ccccc21)c1nc2ccccc2s1 ZINC000009207329 258053908 /nfs/dbraw/zinc/05/39/08/258053908.db2.gz PCHUJGDKDGCYMM-OAHLLOKOSA-N 0 2 347.443 3.925 50 30 EHEALN N#C[C@H](C(=O)CN1CCCc2ccccc21)c1nc2ccccc2s1 ZINC000009207329 258053909 /nfs/dbraw/zinc/05/39/09/258053909.db2.gz PCHUJGDKDGCYMM-OAHLLOKOSA-N 0 2 347.443 3.925 50 30 EHEALN N#C[C@H](C(=O)CCc1cscn1)c1nc2cc(F)ccc2s1 ZINC000095396888 563928390 /nfs/dbraw/zinc/92/83/90/563928390.db2.gz WKJBEINSPMXJFX-LLVKDONJSA-N 0 2 331.397 3.701 50 30 EHEALN N#C[C@@H](C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281892 563941586 /nfs/dbraw/zinc/94/15/86/563941586.db2.gz TUSZUTJQERQMKG-AWEZNQCLSA-N 0 2 332.384 3.949 50 30 EHEALN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281892 563941588 /nfs/dbraw/zinc/94/15/88/563941588.db2.gz TUSZUTJQERQMKG-AWEZNQCLSA-N 0 2 332.384 3.949 50 30 EHEALN C=CC[N@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1C(=O)[O-] ZINC000063882963 564083030 /nfs/dbraw/zinc/08/30/30/564083030.db2.gz WZCUTGJVHIAKEC-UHFFFAOYSA-N 0 2 349.390 3.623 50 30 EHEALN C=CC[N@@H+](Cc1nc(-c2ccccc2)no1)Cc1ccccc1C(=O)[O-] ZINC000063882963 564083031 /nfs/dbraw/zinc/08/30/31/564083031.db2.gz WZCUTGJVHIAKEC-UHFFFAOYSA-N 0 2 349.390 3.623 50 30 EHEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2)S1)C(C)(C)C ZINC000252620108 564122316 /nfs/dbraw/zinc/12/23/16/564122316.db2.gz LXMOPGBNGDKIEM-CYBMUJFWSA-N 0 2 346.456 3.865 50 30 EHEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C ZINC000252620108 564122317 /nfs/dbraw/zinc/12/23/17/564122317.db2.gz LXMOPGBNGDKIEM-CYBMUJFWSA-N 0 2 346.456 3.865 50 30 EHEALN CC(C)(C)c1[nH]n(Cc2ccccc2OC(F)F)c(=O)c1CCC#N ZINC000151833847 1037723461 /nfs/dbraw/zinc/72/34/61/1037723461.db2.gz KXGQZNLQUXTDIA-UHFFFAOYSA-N 0 2 349.381 3.992 50 30 EHEALN N#CC(C(=O)CCc1cccc(F)c1F)c1nc2ccccc2o1 ZINC000069705136 526504621 /nfs/dbraw/zinc/50/46/21/526504621.db2.gz RHRUHYWONJMBMV-GFCCVEGCSA-N 0 2 326.302 3.915 50 30 EHEALN N#C[C@H](C(=O)CCc1cccc(F)c1F)c1nc2ccccc2o1 ZINC000069705136 526504633 /nfs/dbraw/zinc/50/46/33/526504633.db2.gz RHRUHYWONJMBMV-GFCCVEGCSA-N 0 2 326.302 3.915 50 30 EHEALN N#CC(C(=O)c1coc(Br)c1)c1nc2ccccc2o1 ZINC000073977002 564068159 /nfs/dbraw/zinc/06/81/59/564068159.db2.gz XDUZPYJNNMXNCJ-VIFPVBQESA-N 0 2 331.125 3.673 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)c2cnc(Oc3ccccc3)cn2)n1 ZINC000091104476 564087372 /nfs/dbraw/zinc/08/73/72/564087372.db2.gz DNADZNNOQPWHTP-ZDUSSCGKSA-N 0 2 336.376 3.524 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2cnc(Oc3ccccc3)cn2)n1 ZINC000091104476 564087373 /nfs/dbraw/zinc/08/73/73/564087373.db2.gz DNADZNNOQPWHTP-ZDUSSCGKSA-N 0 2 336.376 3.524 50 30 EHEALN Cc1c(C(=O)C(C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455069 564140642 /nfs/dbraw/zinc/14/06/42/564140642.db2.gz NMPLYESJUSWYEC-CYBMUJFWSA-N 0 2 332.388 3.743 50 30 EHEALN Cc1c(C(=O)[C@H](C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455069 564140643 /nfs/dbraw/zinc/14/06/43/564140643.db2.gz NMPLYESJUSWYEC-CYBMUJFWSA-N 0 2 332.388 3.743 50 30 EHEALN O=[N+]([O-])c1cccc(/C=N/N=C/c2ccc(Br)cc2)c1O ZINC000036206847 202319091 /nfs/dbraw/zinc/31/90/91/202319091.db2.gz SLGXCZRSXNJRHB-GONBZBRSSA-N 0 2 348.156 3.516 50 30 EHEALN O=[N+]([O-])c1ccc(O)c(/C=N/N=C/c2ccc(Br)cc2)c1 ZINC000036201141 202319535 /nfs/dbraw/zinc/31/95/35/202319535.db2.gz LHYYWCGIEPWTJR-GONBZBRSSA-N 0 2 348.156 3.516 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000273473 563270294 /nfs/dbraw/zinc/27/02/94/563270294.db2.gz PFWOMJIZRVHNBF-INIZCTEOSA-N 0 2 343.766 3.535 50 30 EHEALN N#CC(C(=O)[C@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396884 564139465 /nfs/dbraw/zinc/13/94/65/564139465.db2.gz BOBAISUVDVYNTH-OLZOCXBDSA-N 0 2 338.363 3.788 50 30 EHEALN N#C[C@H](C(=O)[C@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396884 564139466 /nfs/dbraw/zinc/13/94/66/564139466.db2.gz BOBAISUVDVYNTH-OLZOCXBDSA-N 0 2 338.363 3.788 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2ccn(-c3ccccc3Cl)n2)n1 ZINC000051897143 1044117523 /nfs/dbraw/zinc/11/75/23/1044117523.db2.gz DKFUFIOFKRPDMI-NSHDSACASA-N 0 2 342.811 3.781 50 30 EHEALN COC(=O)c1cccc(C(=O)[C@H](C#N)c2nc3ccccc3s2)c1 ZINC000048823688 522201394 /nfs/dbraw/zinc/20/13/94/522201394.db2.gz KYPJWBRPTBYSRZ-ZDUSSCGKSA-N 0 2 336.372 3.573 50 30 EHEALN COC(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000048823688 522201401 /nfs/dbraw/zinc/20/14/01/522201401.db2.gz KYPJWBRPTBYSRZ-ZDUSSCGKSA-N 0 2 336.372 3.573 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)c2c[nH]nc2-c2c(F)cccc2F)n1 ZINC000097380177 563620369 /nfs/dbraw/zinc/62/03/69/563620369.db2.gz YDFJCQHIKYYSSR-VIFPVBQESA-N 0 2 344.346 3.610 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2c[nH]nc2-c2c(F)cccc2F)n1 ZINC000097380177 563620373 /nfs/dbraw/zinc/62/03/73/563620373.db2.gz YDFJCQHIKYYSSR-VIFPVBQESA-N 0 2 344.346 3.610 50 30 EHEALN Cc1cn(-c2ccccc2)nc1C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000187468190 563973423 /nfs/dbraw/zinc/97/34/23/563973423.db2.gz PNAZXJMOVMXRDS-HNNXBMFYSA-N 0 2 341.374 3.547 50 30 EHEALN Cn1nccc1C(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000159807578 564054338 /nfs/dbraw/zinc/05/43/38/564054338.db2.gz IVTFGGMSOBCGNT-GFCCVEGCSA-N 0 2 342.811 3.687 50 30 EHEALN CC(=O)c1cccc(O[C@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 ZINC000063436171 564057477 /nfs/dbraw/zinc/05/74/77/564057477.db2.gz QKKVPCNTRICKCN-CZUORRHYSA-N 0 2 348.358 3.674 50 30 EHEALN COc1cc(Cl)ccc1C(=O)C(C#N)c1nc2ccccc2o1 ZINC000065652486 564108752 /nfs/dbraw/zinc/10/87/52/564108752.db2.gz DKGULAHMLCZXPT-GFCCVEGCSA-N 0 2 326.739 3.980 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)c2cnn(CC(C)C)c2C2CC2)n1 ZINC000095454195 564140615 /nfs/dbraw/zinc/14/06/15/564140615.db2.gz IJBSVSSRRHUBBP-ZDUSSCGKSA-N 0 2 328.441 3.672 50 30 EHEALN CC(C)(C)c1ccc(OCCN2c3ccccc3/C(=N/O)C2=O)cc1 ZINC000039853890 564167660 /nfs/dbraw/zinc/16/76/60/564167660.db2.gz FSOVNBPHNUPVJB-UZYVYHOESA-N 0 2 338.407 3.588 50 30 EHEALN Cc1ccc(O)c2c1[C@H](C)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C2=O ZINC000035292708 202295800 /nfs/dbraw/zinc/29/58/00/202295800.db2.gz CBMYRCBAUDDCQP-CEXMDJMXSA-N 0 2 325.320 3.698 50 30 EHEALN N#C[C@H](C(=O)COCc1ccccc1Cl)c1nc2ccccc2[nH]1 ZINC000048813505 526504895 /nfs/dbraw/zinc/50/48/95/526504895.db2.gz IDGPMWSNZQWNCT-CYBMUJFWSA-N 0 2 339.782 3.609 50 30 EHEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1nc2ccccc2s1 ZINC000008744310 564167188 /nfs/dbraw/zinc/16/71/88/564167188.db2.gz WYLWSIPORRTBMR-YBFXNURJSA-N 0 2 349.419 3.942 50 30 EHEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NN=c1[nH]c2ccccc2s1 ZINC000008744310 564167189 /nfs/dbraw/zinc/16/71/89/564167189.db2.gz WYLWSIPORRTBMR-YBFXNURJSA-N 0 2 349.419 3.942 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)c(C)c2)c1=O ZINC000012414630 211372771 /nfs/dbraw/zinc/37/27/71/211372771.db2.gz UDOJLJKDZHGMOH-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CC(=O)C=C(O)c1c(C)[nH]n(-c2ccc(Cl)cc2Cl)c1=O ZINC000100095873 563982341 /nfs/dbraw/zinc/98/23/41/563982341.db2.gz NYOWXLJIIDMHJN-ALCCZGGFSA-N 0 2 327.167 3.838 50 30 EHEALN CC1=NN(Cc2ccccc2)C(=O)C1=NNc1ccc(Cl)cc1 ZINC000100150838 563982386 /nfs/dbraw/zinc/98/23/86/563982386.db2.gz POZJOAHKOCTYKB-CAPFRKAQSA-N 0 2 326.787 3.526 50 30 EHEALN N#C[C@H](C(=O)c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754628 564051042 /nfs/dbraw/zinc/05/10/42/564051042.db2.gz SLDMOZDFUOCAFF-CQSZACIVSA-N 0 2 344.399 3.948 50 30 EHEALN N#CC(C(=O)c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754628 564051043 /nfs/dbraw/zinc/05/10/43/564051043.db2.gz SLDMOZDFUOCAFF-CQSZACIVSA-N 0 2 344.399 3.948 50 30 EHEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3o2)n1 ZINC000007748033 564122615 /nfs/dbraw/zinc/12/26/15/564122615.db2.gz FVNCSZNSKDDPRK-SNVBAGLBSA-N 0 2 329.406 3.561 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3o2)n1 ZINC000007748033 564122616 /nfs/dbraw/zinc/12/26/16/564122616.db2.gz FVNCSZNSKDDPRK-SNVBAGLBSA-N 0 2 329.406 3.561 50 30 EHEALN Cc1c(C(=O)C(C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455068 564140621 /nfs/dbraw/zinc/14/06/21/564140621.db2.gz NMPLYESJUSWYEC-ZDUSSCGKSA-N 0 2 332.388 3.743 50 30 EHEALN Cc1c(C(=O)[C@@H](C#N)c2ccc3ccccc3n2)sc2nccn12 ZINC000095455068 564140622 /nfs/dbraw/zinc/14/06/22/564140622.db2.gz NMPLYESJUSWYEC-ZDUSSCGKSA-N 0 2 332.388 3.743 50 30 EHEALN Cc1ccc(NC(=O)c2nc[nH]c2C(=O)Nc2ccccc2C)cc1 ZINC000005818290 1137516183 /nfs/dbraw/zinc/51/61/83/1137516183.db2.gz UJYZFFREHCDQMC-UHFFFAOYSA-N 0 2 334.379 3.915 50 30 EHEALN Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2C)cc1 ZINC000005818290 1137516184 /nfs/dbraw/zinc/51/61/84/1137516184.db2.gz UJYZFFREHCDQMC-UHFFFAOYSA-N 0 2 334.379 3.915 50 30 EHEALN CC1=NN(c2ccccc2)C(=O)[C@@H]1C=Nc1cccc2cccnc21 ZINC000100944440 204000513 /nfs/dbraw/zinc/00/05/13/204000513.db2.gz GXQROQGWCVHWGW-NEIHUHTASA-N 0 2 328.375 3.976 50 30 EHEALN C[C@@H](Oc1ccc(F)c(F)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1 ZINC000068723462 564167681 /nfs/dbraw/zinc/16/76/81/564167681.db2.gz USEGFNYIXSTTND-ZYHUDNBSSA-N 0 2 342.301 3.750 50 30 EHEALN Cc1cc2c(c(C)c1)NC(=O)C2=NNc1c(F)c(F)nc(F)c1F ZINC000020934614 202059037 /nfs/dbraw/zinc/05/90/37/202059037.db2.gz UCNDMZZADRGKKZ-UHFFFAOYSA-N 0 2 338.264 3.673 50 30 EHEALN COc1ccc(-c2nc(SCc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000002145765 201525108 /nfs/dbraw/zinc/52/51/08/201525108.db2.gz ATEZFHHLPZOZKY-UHFFFAOYSA-N 0 2 349.415 3.609 50 30 EHEALN O=C1/C(=N\O)c2ccccc2N1CCCOc1ccc2ccccc2c1 ZINC000101101612 204001179 /nfs/dbraw/zinc/00/11/79/204001179.db2.gz HVCHPRVZVHRXIQ-XDOYNYLZSA-N 0 2 346.386 3.834 50 30 EHEALN 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Cc1csc(C(C#N)C(=O)c2c[nH]nc2-c2c(F)cccc2F)n1 ZINC000097380178 563620436 /nfs/dbraw/zinc/62/04/36/563620436.db2.gz YDFJCQHIKYYSSR-SECBINFHSA-N 0 2 344.346 3.610 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)cc(C)c2)c1=O ZINC000100711370 219105371 /nfs/dbraw/zinc/10/53/71/219105371.db2.gz GJRRVNZZXUZGFX-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CCCCNC(O)=NS(=O)(=O)c1ccc(C2CCCCC2)cc1 ZINC000040116185 213269052 /nfs/dbraw/zinc/26/90/52/213269052.db2.gz VWSKMPPUSPIMRA-UHFFFAOYSA-N 0 2 338.473 3.727 50 30 EHEALN O=[N+]([O-])c1ccc(O)c(/N=C/c2cc(Br)ccc2O)c1 ZINC000005427505 563532247 /nfs/dbraw/zinc/53/22/47/563532247.db2.gz SUBBKZMSBSBDLO-VIZOYTHASA-N 0 2 337.129 3.519 50 30 EHEALN COc1cc(/C=C2\Oc3c(cccc3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000299738173 564150481 /nfs/dbraw/zinc/15/04/81/564150481.db2.gz FXAZVMIQLAYMDM-QPEQYQDCSA-N 0 2 347.710 3.579 50 30 EHEALN COCc1c2ccccc2oc1C(=O)[C@H](C#N)c1nc2ccccc2[nH]1 ZINC000041497520 564173940 /nfs/dbraw/zinc/17/39/40/564173940.db2.gz 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/nfs/dbraw/zinc/00/35/74/564003574.db2.gz PNNKIGCXABZTNC-UHFFFAOYSA-N 0 2 336.438 3.596 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)c2cnn(CC(C)C)c2C2CC2)n1 ZINC000095454196 564140636 /nfs/dbraw/zinc/14/06/36/564140636.db2.gz IJBSVSSRRHUBBP-CYBMUJFWSA-N 0 2 328.441 3.672 50 30 EHEALN Cc1cc([N+](=O)[O-])cc(/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1O ZINC000102417415 219202116 /nfs/dbraw/zinc/20/21/16/219202116.db2.gz SZURNNQXGKRQQT-FRKPEAEDSA-N 0 2 335.703 3.921 50 30 EHEALN N#CC(C(=O)[C@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396886 218328796 /nfs/dbraw/zinc/32/87/96/218328796.db2.gz BOBAISUVDVYNTH-STQMWFEESA-N 0 2 338.363 3.788 50 30 EHEALN N#C[C@@H](C(=O)[C@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396886 218328798 /nfs/dbraw/zinc/32/87/98/218328798.db2.gz BOBAISUVDVYNTH-STQMWFEESA-N 0 2 338.363 3.788 50 30 EHEALN Cc1cn(-c2ccccc2)nc1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000187468175 563973416 /nfs/dbraw/zinc/97/34/16/563973416.db2.gz PNAZXJMOVMXRDS-OAHLLOKOSA-N 0 2 341.374 3.547 50 30 EHEALN CC1=NN(c2ccc(C)cc2)C(=O)C1C=Nc1cccc2nsnc21 ZINC000252610719 564121453 /nfs/dbraw/zinc/12/14/53/564121453.db2.gz ICZUFDBDAXWXAM-UHFFFAOYSA-N 0 2 349.419 3.950 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2nn(CC(C)C)cc2C(F)F)n1 ZINC000095447479 564140564 /nfs/dbraw/zinc/14/05/64/564140564.db2.gz QTGRNCAXVOBDJF-JTQLQIEISA-N 0 2 338.383 3.732 50 30 EHEALN CCC(CC)C(O)=C(C#N)C(=O)CCc1ncc(-c2ccccc2)o1 ZINC000100684492 219104203 /nfs/dbraw/zinc/10/42/03/219104203.db2.gz BTRWHDQZMXMCNA-INIZCTEOSA-N 0 2 338.407 3.988 50 30 EHEALN Cc1ccc2c(c1)/C(=N/O)C(=O)N2CCCOc1ccccc1Cl ZINC000039853947 526137091 /nfs/dbraw/zinc/13/70/91/526137091.db2.gz PBIYKWJHGAVONS-JZJYNLBNSA-N 0 2 344.798 3.642 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)[C@H]1c1ccc(F)cc1 ZINC000000443539 563315419 /nfs/dbraw/zinc/31/54/19/563315419.db2.gz YDDLWSJDGWGVCZ-KRWDZBQOSA-N 0 2 325.339 3.623 50 30 EHEALN CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc([N+](=O)[O-])c1O ZINC000005511423 563536099 /nfs/dbraw/zinc/53/60/99/563536099.db2.gz OZVFBQQYVPTESQ-QGMBQPNBSA-N 0 2 329.312 3.531 50 30 EHEALN Cc1cc(O)c(C(=O)C=Cc2cc(-c3cccs3)cs2)c(=O)o1 ZINC000102500634 564020096 /nfs/dbraw/zinc/02/00/96/564020096.db2.gz WGPZIAJQDAAMSK-APHBUQMISA-N 0 2 344.413 3.705 50 30 EHEALN C=CCn1c(O)c(C(=O)Nc2cccc(C)c2C)c(=O)c2ccccc21 ZINC000005730732 564024611 /nfs/dbraw/zinc/02/46/11/564024611.db2.gz JFVSCRHJJGQXNO-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2C)c1=O ZINC000005730732 564024612 /nfs/dbraw/zinc/02/46/12/564024612.db2.gz JFVSCRHJJGQXNO-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000108990317 564028578 /nfs/dbraw/zinc/02/85/78/564028578.db2.gz PBOBPSLZANKDGF-LFIBNONCSA-N 0 2 348.431 3.827 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(CC)cc2)c1=O ZINC000012414624 211372844 /nfs/dbraw/zinc/37/28/44/211372844.db2.gz TZCUUJHZAGKAEW-UHFFFAOYSA-N 0 2 348.402 3.708 50 30 EHEALN Cc1cccc(NN=C(C=O)C(=O)c2ccc(Br)cc2)c1 ZINC000013142295 563690952 /nfs/dbraw/zinc/69/09/52/563690952.db2.gz AFWHSCXDFCWFOK-XDJHFCHBSA-N 0 2 345.196 3.607 50 30 EHEALN N#C[C@@H](C(=O)c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754627 564051030 /nfs/dbraw/zinc/05/10/30/564051030.db2.gz SLDMOZDFUOCAFF-AWEZNQCLSA-N 0 2 344.399 3.948 50 30 EHEALN N#CC(C(=O)c1cnn2ccccc12)c1nc(-c2ccccc2)cs1 ZINC000342754627 564051031 /nfs/dbraw/zinc/05/10/31/564051031.db2.gz SLDMOZDFUOCAFF-AWEZNQCLSA-N 0 2 344.399 3.948 50 30 EHEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccccc3)cs2)c1 ZINC000035999430 564094551 /nfs/dbraw/zinc/09/45/51/564094551.db2.gz TYTMEEBOPJNMFL-RQZCQDPDSA-N 0 2 340.364 3.870 50 30 EHEALN CCCCCOc1ccccc1CN1c2ccccc2C(=NO)C1=O ZINC000252458557 564118620 /nfs/dbraw/zinc/11/86/20/564118620.db2.gz ROPOIAVBUQPXNE-UHFFFAOYSA-N 0 2 338.407 3.981 50 30 EHEALN CC(C)c1ccc([C@@H]2C[C@@H]2C(=O)NS(=O)(=O)c2cccnc2)cc1 ZINC000077940432 564176860 /nfs/dbraw/zinc/17/68/60/564176860.db2.gz QUGRMWSHRBFQFR-IRXDYDNUSA-N 0 2 344.436 3.654 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@H]1c1ccccc1Cl ZINC000000273461 209513556 /nfs/dbraw/zinc/51/35/56/209513556.db2.gz QDHRXUSXRHIHQT-INIZCTEOSA-N 0 2 343.766 3.535 50 30 EHEALN CCCC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000012419228 211374580 /nfs/dbraw/zinc/37/45/80/211374580.db2.gz CEGBZZDAAXWONA-UHFFFAOYSA-N 0 2 346.246 3.975 50 30 EHEALN CC1(C)CC(=O)C(C2=C(Cl)C(=O)c3ccccc3C2=O)C(=O)C1 ZINC000000189677 564125146 /nfs/dbraw/zinc/12/51/46/564125146.db2.gz CYRNWJCZQYXIBS-UHFFFAOYSA-N 0 2 330.767 3.760 50 30 EHEALN CCCCCCCCN1C(=O)[C@H](O)N(c2ccc(Cl)cc2)C1=O ZINC000008398996 564165123 /nfs/dbraw/zinc/16/51/23/564165123.db2.gz HQVQKJLTMMBJPJ-INIZCTEOSA-N 0 2 338.835 3.788 50 30 EHEALN CC(=O)c1cccc(O[C@H](C)C(=O)[C@H](C#N)c2nc3ccccc3o2)c1 ZINC000068902259 564167828 /nfs/dbraw/zinc/16/78/28/564167828.db2.gz QKKVPCNTRICKCN-CJNGLKHVSA-N 0 2 348.358 3.674 50 30 EHEALN O=S(=O)(c1ccc(Cl)cc1)[C@@H](/C=C/c1ccccc1)/C=N\O ZINC000100918275 219111326 /nfs/dbraw/zinc/11/13/26/219111326.db2.gz 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ZINC000252620109 564122345 /nfs/dbraw/zinc/12/23/45/564122345.db2.gz LXMOPGBNGDKIEM-ZDUSSCGKSA-N 0 2 346.456 3.865 50 30 EHEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2)S1)C(C)(C)C ZINC000252620109 564122346 /nfs/dbraw/zinc/12/23/46/564122346.db2.gz LXMOPGBNGDKIEM-ZDUSSCGKSA-N 0 2 346.456 3.865 50 30 EHEALN Cc1ccc2c(c1)C(=NO)C(=O)N2CCOc1ccc2ccccc2c1 ZINC000253388821 564130413 /nfs/dbraw/zinc/13/04/13/564130413.db2.gz DIGGNTSXEXWNCD-UHFFFAOYSA-N 0 2 346.386 3.752 50 30 EHEALN CCCCCCCCN1C(=O)[C@@H](O)N(c2ccc(Cl)cc2)C1=O ZINC000008398999 564165143 /nfs/dbraw/zinc/16/51/43/564165143.db2.gz HQVQKJLTMMBJPJ-MRXNPFEDSA-N 0 2 338.835 3.788 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2c(C)cccc2C)c1=O ZINC000100602455 219103009 /nfs/dbraw/zinc/10/30/09/219103009.db2.gz WGHQLICYIOSPKI-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN CC(C)(C)c1[nH]n(Cc2cccc(OC(F)F)c2)c(=O)c1CCC#N ZINC000153454361 1121162798 /nfs/dbraw/zinc/16/27/98/1121162798.db2.gz SWRAFDHYLICKGG-UHFFFAOYSA-N 0 2 349.381 3.992 50 30 EHEALN N#C[C@H](C(=O)c1ccccc1-n1cccn1)c1nc2ccccc2o1 ZINC000054735562 214253051 /nfs/dbraw/zinc/25/30/51/214253051.db2.gz PURMXSSIEQJZOB-CQSZACIVSA-N 0 2 328.331 3.504 50 30 EHEALN Cc1cc(O)c(C(=O)C=Cc2cc(-c3cccs3)cs2)c(=O)o1 ZINC000104401597 564023876 /nfs/dbraw/zinc/02/38/76/564023876.db2.gz WGPZIAJQDAAMSK-YIEVGGLXSA-N 0 2 344.413 3.705 50 30 EHEALN Cc1ccc(OCCCN2C(=O)C(=NO)c3cc(C)cc(C)c32)cc1 ZINC000252458502 564118627 /nfs/dbraw/zinc/11/86/27/564118627.db2.gz MKDVJUAGHUJCHB-UHFFFAOYSA-N 0 2 338.407 3.606 50 30 EHEALN Cc1cc(C)nc([C@H](C#N)C(=O)c2ccc3ccc(Cl)cc3n2)n1 ZINC000079052965 564137740 /nfs/dbraw/zinc/13/77/40/564137740.db2.gz WTMIDZNVBPCVGY-CQSZACIVSA-N 0 2 336.782 3.785 50 30 EHEALN C=CC[N@H+](CC#Cc1ccccc1)[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253943 214296140 /nfs/dbraw/zinc/29/61/40/214296140.db2.gz RIDRBGSDYRQPIN-FQEVSTJZSA-N 0 2 337.394 3.800 50 30 EHEALN C=CC[N@@H+](CC#Cc1ccccc1)[C@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253943 214296142 /nfs/dbraw/zinc/29/61/42/214296142.db2.gz RIDRBGSDYRQPIN-FQEVSTJZSA-N 0 2 337.394 3.800 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000273479 563270218 /nfs/dbraw/zinc/27/02/18/563270218.db2.gz PFWOMJIZRVHNBF-MRXNPFEDSA-N 0 2 343.766 3.535 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000444073 563315666 /nfs/dbraw/zinc/31/56/66/563315666.db2.gz GMSAESWHPZWJFI-INIZCTEOSA-N 0 2 345.757 3.968 50 30 EHEALN CCOc1ccc(N(CCC#N)C(=O)c2cc(F)c(O)c(F)c2)cc1 ZINC000097080091 563967189 /nfs/dbraw/zinc/96/71/89/563967189.db2.gz PDAKCLMLNMYOEC-UHFFFAOYSA-N 0 2 346.333 3.630 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)[C@@H]1c1ccccc1Cl ZINC000000273468 563990102 /nfs/dbraw/zinc/99/01/02/563990102.db2.gz QDHRXUSXRHIHQT-MRXNPFEDSA-N 0 2 343.766 3.535 50 30 EHEALN O=C(C=Cc1ccnc2ccccc12)NS(=O)(=O)c1cccs1 ZINC000077940264 564000870 /nfs/dbraw/zinc/00/08/70/564000870.db2.gz ARRCZRKJLPEXOE-BQYQJAHWSA-N 0 2 344.417 3.655 50 30 EHEALN CC(C)(C)n1nc(C(=O)[C@@H](C#N)c2nc3ccccc3[nH]2)cc1C1CC1 ZINC000048813747 564032318 /nfs/dbraw/zinc/03/23/18/564032318.db2.gz WXDBNMQVRXEMKC-CYBMUJFWSA-N 0 2 347.422 3.882 50 30 EHEALN N#CC(C(=O)Cc1c[nH]c2ccc(F)cc12)c1nc2ccccc2o1 ZINC000076016576 564114283 /nfs/dbraw/zinc/11/42/83/564114283.db2.gz SRAQHXDKHDOESK-CQSZACIVSA-N 0 2 333.322 3.867 50 30 EHEALN Cc1cc(C)nc(C(C#N)C(=O)c2ccc(Oc3ccccc3)o2)n1 ZINC000079014719 564137605 /nfs/dbraw/zinc/13/76/05/564137605.db2.gz RMFPJDHKCXMZTH-HNNXBMFYSA-N 0 2 333.347 3.969 50 30 EHEALN Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccc(Oc3ccccc3)o2)n1 ZINC000079014719 564137606 /nfs/dbraw/zinc/13/76/06/564137606.db2.gz RMFPJDHKCXMZTH-HNNXBMFYSA-N 0 2 333.347 3.969 50 30 EHEALN Cc1ccc(S(=O)(=O)Nc2sc3c(c2C#N)CCCC3)cc1 ZINC000059503569 564161448 /nfs/dbraw/zinc/16/14/48/564161448.db2.gz VONBYSXFFJGSIQ-UHFFFAOYSA-N 0 2 332.450 3.608 50 30 EHEALN COc1cccc(C(=O)C=C(O)C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000101355561 563983018 /nfs/dbraw/zinc/98/30/18/563983018.db2.gz LELZHVCGDVFXQO-SXGWCWSVSA-N 0 2 349.745 3.751 50 30 EHEALN N#Cc1c(O)c(NC(=O)c2ccccc2)c2sc3ccccc3n12 ZINC000041154913 564173554 /nfs/dbraw/zinc/17/35/54/564173554.db2.gz YEUVNGPYUWUUND-UHFFFAOYSA-N 0 2 333.372 3.984 50 30 EHEALN C=C(C)C[C@@H]1C(C)=NN(C(=O)c2c(Cl)cccc2Cl)C1=O ZINC000100397604 219098362 /nfs/dbraw/zinc/09/83/62/219098362.db2.gz BNDJUPNWHPPKTD-SNVBAGLBSA-N 0 2 325.195 3.934 50 30 EHEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1ccc(C)cc1 ZINC000101247079 219119722 /nfs/dbraw/zinc/11/97/22/219119722.db2.gz GQDLGXAJAAWGBL-WOOAAIBNSA-N 0 2 347.414 3.911 50 30 EHEALN Cc1c2cccc(C)c2oc1C(=O)[C@H](C#N)c1nnc2n1CCCCC2 ZINC000058267278 563941271 /nfs/dbraw/zinc/94/12/71/563941271.db2.gz INZRUZUGYPIKRY-HNNXBMFYSA-N 0 2 348.406 3.858 50 30 EHEALN Cc1c2cccc(C)c2oc1C(=O)C(C#N)c1nnc2n1CCCCC2 ZINC000058267278 563941273 /nfs/dbraw/zinc/94/12/73/563941273.db2.gz INZRUZUGYPIKRY-HNNXBMFYSA-N 0 2 348.406 3.858 50 30 EHEALN Cc1cccc2c1N(CCCOc1ccccc1Cl)C(=O)C2=NO ZINC000252458622 564118630 /nfs/dbraw/zinc/11/86/30/564118630.db2.gz XXSRXKDMUATETN-UHFFFAOYSA-N 0 2 344.798 3.642 50 30 EHEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3o2)n1 ZINC000007748027 564122593 /nfs/dbraw/zinc/12/25/93/564122593.db2.gz FVNCSZNSKDDPRK-JTQLQIEISA-N 0 2 329.406 3.561 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3o2)n1 ZINC000007748027 564122594 /nfs/dbraw/zinc/12/25/94/564122594.db2.gz FVNCSZNSKDDPRK-JTQLQIEISA-N 0 2 329.406 3.561 50 30 EHEALN Cc1ccc(-c2ccc(C(=O)Nc3nc(C#N)c(C#N)[nH]3)c(F)c2)cc1 ZINC000069568048 564170579 /nfs/dbraw/zinc/17/05/79/564170579.db2.gz WEWPQIGXPFBGEE-UHFFFAOYSA-N 0 2 345.337 3.520 50 30 EHEALN COCc1c2ccccc2oc1C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000041497517 213449572 /nfs/dbraw/zinc/44/95/72/213449572.db2.gz IIPMPSOLOQBHLA-CYBMUJFWSA-N 0 2 345.358 3.946 50 30 EHEALN COCc1c2ccccc2oc1C(=O)C(C#N)c1nc2ccccc2[nH]1 ZINC000041497517 213449577 /nfs/dbraw/zinc/44/95/77/213449577.db2.gz IIPMPSOLOQBHLA-CYBMUJFWSA-N 0 2 345.358 3.946 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2sccc2Br)n1 ZINC000048520418 526427723 /nfs/dbraw/zinc/42/77/23/526427723.db2.gz BTPNMSKHHJOKGO-SSDOTTSWSA-N 0 2 327.228 3.766 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)c2sccc2Br)n1 ZINC000048520418 526427727 /nfs/dbraw/zinc/42/77/27/526427727.db2.gz BTPNMSKHHJOKGO-SSDOTTSWSA-N 0 2 327.228 3.766 50 30 EHEALN Cn1nccc1C(=O)[C@H](C#N)c1nc(-c2ccc(Cl)cc2)cs1 ZINC000159807704 564054342 /nfs/dbraw/zinc/05/43/42/564054342.db2.gz IVTFGGMSOBCGNT-LBPRGKRZSA-N 0 2 342.811 3.687 50 30 EHEALN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100408028 219098584 /nfs/dbraw/zinc/09/85/84/219098584.db2.gz UHUDDAWGOPEWQU-UKTHLTGXSA-N 0 2 333.265 3.803 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cc(C)ccc2C)c1=O ZINC000100602504 219103023 /nfs/dbraw/zinc/10/30/23/219103023.db2.gz JYQHODXDZWMFHW-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN Cc1csc(C(C#N)C(=O)CSc2ccc3ccccc3n2)n1 ZINC000007370790 258053140 /nfs/dbraw/zinc/05/31/40/258053140.db2.gz RCJBPCHLCBYSHW-CYBMUJFWSA-N 0 2 339.445 3.968 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)CSc2ccc3ccccc3n2)n1 ZINC000007370790 258053142 /nfs/dbraw/zinc/05/31/42/258053142.db2.gz RCJBPCHLCBYSHW-CYBMUJFWSA-N 0 2 339.445 3.968 50 30 EHEALN Cc1ccc(/C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=N/O)cc1 ZINC000000487066 563338361 /nfs/dbraw/zinc/33/83/61/563338361.db2.gz FMBXQTZOIBZZIO-ZBJSNUHESA-N 0 2 349.386 3.847 50 30 EHEALN C[C@H](Oc1ccc(F)c(F)c1)C(=O)[C@@H](C#N)c1nc2ccccc2o1 ZINC000068723460 564167670 /nfs/dbraw/zinc/16/76/70/564167670.db2.gz USEGFNYIXSTTND-CMPLNLGQSA-N 0 2 342.301 3.750 50 30 EHEALN Cc1nc(C)c(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)s1 ZINC000041555925 564174061 /nfs/dbraw/zinc/17/40/61/564174061.db2.gz UKOQNBAQQFLTQS-SNVBAGLBSA-N 0 2 325.315 3.664 50 30 EHEALN CC(C)(C)c1[nH]n(Cc2ccc(OC(F)F)cc2)c(=O)c1CCC#N ZINC000151843955 1037732634 /nfs/dbraw/zinc/73/26/34/1037732634.db2.gz LLWMUQUPBDOFRQ-UHFFFAOYSA-N 0 2 349.381 3.992 50 30 EHEALN CC(C)CCOc1ccc(CN2c3ccccc3/C(=N/O)C2=O)cc1 ZINC000039853874 213241905 /nfs/dbraw/zinc/24/19/05/213241905.db2.gz ZTWAKSKKNSANDO-VZCXRCSSSA-N 0 2 338.407 3.837 50 30 EHEALN O=C1c2cc(F)ccc2SC/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000038315762 213207261 /nfs/dbraw/zinc/20/72/61/213207261.db2.gz PCOJLASZZOZUKG-BJMVGYQFSA-N 0 2 331.324 3.812 50 30 EHEALN CSc1nnc(-c2ccccc2)n1/N=C/c1cccc(O)c1Cl ZINC000015015915 563772460 /nfs/dbraw/zinc/77/24/60/563772460.db2.gz KLUCWWYMHBOVJE-VCHYOVAHSA-N 0 2 344.827 3.908 50 30 EHEALN CC(C)(C)[C@H]1OCC[C@@H]1c1noc(C(C)(C)NC(=O)C(F)(F)F)n1 ZINC000328587554 563984032 /nfs/dbraw/zinc/98/40/32/563984032.db2.gz AUVKFMQZAFVWHK-IUCAKERBSA-N 0 2 349.353 3.742 50 30 EHEALN C/C(=N\Cc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3 ZINC000103977974 564023505 /nfs/dbraw/zinc/02/35/05/564023505.db2.gz CBWHXWYWXTTYLX-HYARGMPZSA-N 0 2 332.403 3.663 50 30 EHEALN Cc1cc(O)c(C(=O)C=Cc2cc(-c3cccs3)cs2)c(=O)o1 ZINC000104401594 564023872 /nfs/dbraw/zinc/02/38/72/564023872.db2.gz WGPZIAJQDAAMSK-AWFCHZOYSA-N 0 2 344.413 3.705 50 30 EHEALN O=C(NC1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000003154977 564026200 /nfs/dbraw/zinc/02/62/00/564026200.db2.gz JTIXBOROSXEQSF-UHFFFAOYSA-N 0 2 327.215 3.606 50 30 EHEALN CC(C)[C@@H](CC(=O)NS(=O)(=O)c1cccnc1)c1ccccc1 ZINC000071799761 564175495 /nfs/dbraw/zinc/17/54/95/564175495.db2.gz AOJVQCBADDDXPG-MRXNPFEDSA-N 0 2 332.425 3.557 50 30 EHEALN O=[N+]([O-])c1cc(C=NNc2ccccc2C(F)(F)F)ccc1O ZINC000254835723 1018816917 /nfs/dbraw/zinc/81/69/17/1018816917.db2.gz OHPAMDUHMRAUSW-UHFFFAOYSA-N 0 2 325.246 3.765 50 30 EHEALN N#C[C@@H](C(=O)c1ccccc1-n1cccn1)c1nc2ccccc2o1 ZINC000054735564 214252222 /nfs/dbraw/zinc/25/22/22/214252222.db2.gz PURMXSSIEQJZOB-AWEZNQCLSA-N 0 2 328.331 3.504 50 30 EHEALN COc1ccc(Cn2[nH]c(C(C)(C)C)c(CCC#N)c2=O)cc1F ZINC000101609496 219145356 /nfs/dbraw/zinc/14/53/56/219145356.db2.gz IHRLFUCIFWTKNJ-UHFFFAOYSA-N 0 2 331.391 3.538 50 30 EHEALN COc1ccc2c(c1)CC/C(=C/c1ccc(O)c([N+](=O)[O-])c1)C2=O ZINC000036799165 213119725 /nfs/dbraw/zinc/11/97/25/213119725.db2.gz JPXOFEZWCHRBAM-JYRVWZFOSA-N 0 2 325.320 3.522 50 30 EHEALN [O-]/N=C(\c1c[nH+]c2c(Cl)cc(C(F)(F)F)cn12)C(F)(F)F ZINC000261494929 564056196 /nfs/dbraw/zinc/05/61/96/564056196.db2.gz URVFEROXYXOLJR-FBCYGCLPSA-N 0 2 331.603 3.747 50 30 EHEALN CCc1cccc2c1NC(=O)C2=NNc1nc(-c2ccccc2)cs1 ZINC000008654141 564166238 /nfs/dbraw/zinc/16/62/38/564166238.db2.gz IZBGXJNJOOOHMI-UHFFFAOYSA-N 0 2 348.431 3.563 50 30 EHEALN C=CC[N@H+](CC#Cc1ccccc1)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253946 214296680 /nfs/dbraw/zinc/29/66/80/214296680.db2.gz RIDRBGSDYRQPIN-HXUWFJFHSA-N 0 2 337.394 3.800 50 30 EHEALN C=CC[N@@H+](CC#Cc1ccccc1)[C@@H](C(=O)[O-])c1ccc(F)c(C)c1 ZINC000055253946 214296683 /nfs/dbraw/zinc/29/66/83/214296683.db2.gz RIDRBGSDYRQPIN-HXUWFJFHSA-N 0 2 337.394 3.800 50 30 EHEALN O=C1/C(=N/O)c2ccccc2N1CCCOc1cccc2ccccc21 ZINC000039853905 526948417 /nfs/dbraw/zinc/94/84/17/526948417.db2.gz NIKKFXJHVCGKLL-LSDHQDQOSA-N 0 2 346.386 3.834 50 30 EHEALN CCC(=O)NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1 ZINC000075283723 564081454 /nfs/dbraw/zinc/08/14/54/564081454.db2.gz VHNPWEPBKLSTRR-UHFFFAOYSA-N 0 2 339.804 3.534 50 30 EHEALN N#CC(C(=O)C[C@H]1OCCc2ccccc21)c1nc2ccccc2o1 ZINC000096407063 564147381 /nfs/dbraw/zinc/14/73/81/564147381.db2.gz XZXHWRIFPGZUEF-DNVCBOLYSA-N 0 2 332.359 3.708 50 30 EHEALN COc1cc(/C=C/C(=O)c2cc(Cl)ccc2O)cc(OC)c1OC ZINC000004104681 210120534 /nfs/dbraw/zinc/12/05/34/210120534.db2.gz WLAYUWULDCHEPD-GQCTYLIASA-N 0 2 348.782 3.968 50 30 biogenic EHEALN O=[N+]([O-])c1ccc(O)c(C=NNc2ccc(Br)cc2)c1 ZINC000035406209 213025768 /nfs/dbraw/zinc/02/57/68/213025768.db2.gz CGSXXZUQMFFMRD-OVCLIPMQSA-N 0 2 336.145 3.509 50 30 EHEALN C=C(C)Cn1c(=O)c2c([nH]c1=S)sc1c2C[C@](C)(CC)OC1 ZINC000001253793 564074653 /nfs/dbraw/zinc/07/46/53/564074653.db2.gz SKTGCYOHIAWVCY-INIZCTEOSA-N 0 2 336.482 3.938 50 30 EHEALN Cc1ccsc1-c1n[nH]c(NC(=O)c2cc(-c3ccco3)on2)n1 ZINC000075141379 564080671 /nfs/dbraw/zinc/08/06/71/564080671.db2.gz MMFJHPRRHZNICL-UHFFFAOYSA-N 0 2 341.352 3.726 50 30 EHEALN COc1ccc2nc(/N=C/c3cc([N+](=O)[O-])ccc3O)sc2c1 ZINC000001816433 564088700 /nfs/dbraw/zinc/08/87/00/564088700.db2.gz OKRBKYMTFOYWIV-LZYBPNLTSA-N 0 2 329.337 3.669 50 30 EHEALN CC1=NN(Cc2ccccc2)C(=O)C1=NNc1ccc(Cl)cc1 ZINC000252624500 564123195 /nfs/dbraw/zinc/12/31/95/564123195.db2.gz POZJOAHKOCTYKB-UHFFFAOYSA-N 0 2 326.787 3.526 50 30 EHEALN CC(=O)c1cccc(O[C@@H](C)C(=O)[C@@H](C#N)c2nc3ccccc3o2)c1 ZINC000068902242 564167820 /nfs/dbraw/zinc/16/78/20/564167820.db2.gz QKKVPCNTRICKCN-XJKSGUPXSA-N 0 2 348.358 3.674 50 30 EHEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@@H]1c1ccc(C)cc1 ZINC000101231769 219119390 /nfs/dbraw/zinc/11/93/90/219119390.db2.gz CRSCPJCQQBKVPF-GHNGSUTGSA-N 0 2 333.387 3.603 50 30 EHEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccccc2)[C@H]1c1ccc(C)cc1 ZINC000101231766 219119523 /nfs/dbraw/zinc/11/95/23/219119523.db2.gz CRSCPJCQQBKVPF-SELCWUDQSA-N 0 2 333.387 3.603 50 30 EHEALN O=C(Nc1cccc(C#Cc2cccs2)c1)c1ccc2[nH]nnc2c1 ZINC000032907508 563799390 /nfs/dbraw/zinc/79/93/90/563799390.db2.gz MAMYRGBMRPNABW-UHFFFAOYSA-N 0 2 344.399 3.672 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccccc2CC)c1=O ZINC000102621641 564020410 /nfs/dbraw/zinc/02/04/10/564020410.db2.gz MNAQKFSUFPFVCV-UHFFFAOYSA-N 0 2 348.402 3.708 50 30 EHEALN CCC(=O)NC(Nc1ccccc1F)(C(F)(F)F)C(F)(F)F ZINC000001856275 564088931 /nfs/dbraw/zinc/08/89/31/564088931.db2.gz UOKORTHVNULANK-UHFFFAOYSA-N 0 2 332.219 3.585 50 30 EHEALN N#C[C@@H](C(=O)COc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 ZINC000013212775 564106022 /nfs/dbraw/zinc/10/60/22/564106022.db2.gz TZNDJELIGQBLEH-KRWDZBQOSA-N 0 2 341.370 3.971 50 30 EHEALN N#CC(C(=O)COc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 ZINC000013212775 564106023 /nfs/dbraw/zinc/10/60/23/564106023.db2.gz TZNDJELIGQBLEH-KRWDZBQOSA-N 0 2 341.370 3.971 50 30 EHEALN Cc1cc(NN=Cc2ccc([N+](=O)[O-])cc2)nc(-c2ccccc2O)n1 ZINC000004752008 525043721 /nfs/dbraw/zinc/04/37/21/525043721.db2.gz KYMBKWAZEOIIHI-YBFXNURJSA-N 0 2 349.350 3.512 50 30 EHEALN N#C[C@H](C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281891 563941541 /nfs/dbraw/zinc/94/15/41/563941541.db2.gz TUSZUTJQERQMKG-CQSZACIVSA-N 0 2 332.384 3.949 50 30 EHEALN N#CC(C(=O)C1=Cc2ccccc2OC1)c1nc2ccccc2s1 ZINC000058281891 563941542 /nfs/dbraw/zinc/94/15/42/563941542.db2.gz TUSZUTJQERQMKG-CQSZACIVSA-N 0 2 332.384 3.949 50 30 EHEALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122905 564019221 /nfs/dbraw/zinc/01/92/21/564019221.db2.gz PBOBPSLZANKDGF-WJDWOHSUSA-N 0 2 348.431 3.827 50 30 EHEALN Cc1ccc2[nH]c(=NN=Cc3cc([N+](=O)[O-])ccc3O)sc2c1 ZINC000095482077 564141623 /nfs/dbraw/zinc/14/16/23/564141623.db2.gz HLSYYJRVRUKASC-PXNMLYILSA-N 0 2 328.353 3.665 50 30 EHEALN O=C1Oc2ccccc2C(=O)C1=CNc1cccc(C(F)(F)F)c1 ZINC000100408031 219098661 /nfs/dbraw/zinc/09/86/61/219098661.db2.gz UHUDDAWGOPEWQU-LCYFTJDESA-N 0 2 333.265 3.803 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(C)cc1 ZINC000000083829 563219357 /nfs/dbraw/zinc/21/93/57/563219357.db2.gz MCTJQEOPGUGPFG-KRWDZBQOSA-N 0 2 325.339 3.623 50 30 EHEALN Cc1csc(C(C#N)C(=O)Cc2ccccc2Br)n1 ZINC000071803802 563922477 /nfs/dbraw/zinc/92/24/77/563922477.db2.gz JVXXFVQTPWYWSP-LLVKDONJSA-N 0 2 335.226 3.633 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)Cc2ccccc2Br)n1 ZINC000071803802 563922476 /nfs/dbraw/zinc/92/24/76/563922476.db2.gz JVXXFVQTPWYWSP-LLVKDONJSA-N 0 2 335.226 3.633 50 30 EHEALN CC(C)CCOc1ccc(CN2c3ccccc3C(=NO)C2=O)cc1 ZINC000252458658 564118612 /nfs/dbraw/zinc/11/86/12/564118612.db2.gz ZTWAKSKKNSANDO-UHFFFAOYSA-N 0 2 338.407 3.837 50 30 EHEALN Cc1ccc2c(c1)C(=NO)C(=O)N2CCCOc1ccccc1Cl ZINC000254398464 564136410 /nfs/dbraw/zinc/13/64/10/564136410.db2.gz PBIYKWJHGAVONS-UHFFFAOYSA-N 0 2 344.798 3.642 50 30 EHEALN COc1ccc2c(c1)CC/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C2=O ZINC000071803434 564175522 /nfs/dbraw/zinc/17/55/22/564175522.db2.gz JPXOFEZWCHRBAM-MDWZMJQESA-N 0 2 325.320 3.522 50 30 EHEALN COc1ccc(/C(=N\O)c2ncc(C(F)(F)F)cc2Cl)cc1 ZINC000100338123 219096952 /nfs/dbraw/zinc/09/69/52/219096952.db2.gz LXICDQJULNKEHC-UDWIEESQSA-N 0 2 330.693 3.989 50 30 EHEALN O=C(/C=C/c1cnn(-c2ccccc2)n1)c1cc(Cl)ccc1O ZINC000004193813 210144125 /nfs/dbraw/zinc/14/41/25/210144125.db2.gz RSWQHMHJRXRBRK-VQHVLOKHSA-N 0 2 325.755 3.522 50 30 EHEALN Cc1csc(C(C#N)C(=O)CSc2ccc3ccccc3n2)n1 ZINC000007370787 258053124 /nfs/dbraw/zinc/05/31/24/258053124.db2.gz RCJBPCHLCBYSHW-ZDUSSCGKSA-N 0 2 339.445 3.968 50 30 EHEALN Cc1csc([C@@H](C#N)C(=O)CSc2ccc3ccccc3n2)n1 ZINC000007370787 258053126 /nfs/dbraw/zinc/05/31/26/258053126.db2.gz RCJBPCHLCBYSHW-ZDUSSCGKSA-N 0 2 339.445 3.968 50 30 EHEALN C[C@@H](Oc1ccc(F)c(F)c1)C(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000062676824 564017732 /nfs/dbraw/zinc/01/77/32/564017732.db2.gz USEGFNYIXSTTND-PWSUYJOCSA-N 0 2 342.301 3.750 50 30 EHEALN CC(=O)c1cccc(O[C@@H](C)C(=O)[C@H](C#N)c2nc3ccccc3o2)c1 ZINC000068902247 564167808 /nfs/dbraw/zinc/16/78/08/564167808.db2.gz QKKVPCNTRICKCN-BBRMVZONSA-N 0 2 348.358 3.674 50 30 EHEALN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NS(=O)(=O)c2cccnc2)cc1 ZINC000077940434 564176865 /nfs/dbraw/zinc/17/68/65/564176865.db2.gz QUGRMWSHRBFQFR-DLBZAZTESA-N 0 2 344.436 3.654 50 30 EHEALN Cc1ccc(S(=O)(=O)Nc2cccc(OCCCC#N)c2)s1 ZINC000055640036 525615855 /nfs/dbraw/zinc/61/58/55/525615855.db2.gz ZOEDOLOGCQFZRX-UHFFFAOYSA-N 0 2 336.438 3.540 50 30 EHEALN N#CC(C(=O)c1coc(Br)c1)c1nc2ccccc2o1 ZINC000073977003 564068162 /nfs/dbraw/zinc/06/81/62/564068162.db2.gz XDUZPYJNNMXNCJ-SECBINFHSA-N 0 2 331.125 3.673 50 30 EHEALN O=C(Nc1nc(-c2ccc(Cl)cc2Cl)n[nH]1)c1cscn1 ZINC000095395261 564139442 /nfs/dbraw/zinc/13/94/42/564139442.db2.gz RYWSYUUDRSMESQ-UHFFFAOYSA-N 0 2 340.195 3.871 50 30 EHEALN C=CCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1ccccc1 ZINC000101247402 219119408 /nfs/dbraw/zinc/11/94/08/219119408.db2.gz SKRLYVQSBRBNRS-SELCWUDQSA-N 0 2 333.387 3.603 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(CC)c2)c1=O ZINC000012414621 211373495 /nfs/dbraw/zinc/37/34/95/211373495.db2.gz YXDFJWPCQNHKAS-UHFFFAOYSA-N 0 2 348.402 3.708 50 30 EHEALN Cc1c2cccc(C)c2oc1C(=O)[C@@H](C#N)c1nnc2n1CCCCC2 ZINC000058267277 563941261 /nfs/dbraw/zinc/94/12/61/563941261.db2.gz INZRUZUGYPIKRY-OAHLLOKOSA-N 0 2 348.406 3.858 50 30 EHEALN Cc1c2cccc(C)c2oc1C(=O)C(C#N)c1nnc2n1CCCCC2 ZINC000058267277 563941263 /nfs/dbraw/zinc/94/12/63/563941263.db2.gz INZRUZUGYPIKRY-OAHLLOKOSA-N 0 2 348.406 3.858 50 30 EHEALN Cc1nc2ccccc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000000547028 564022724 /nfs/dbraw/zinc/02/27/24/564022724.db2.gz HXEWCWNSXWPSNH-UFWORHAWSA-N 0 2 348.189 3.600 50 30 EHEALN C[C@H](Oc1ccc(F)c(F)c1)C(=O)[C@H](C#N)c1nc2ccccc2o1 ZINC000068723465 564167656 /nfs/dbraw/zinc/16/76/56/564167656.db2.gz USEGFNYIXSTTND-JQWIXIFHSA-N 0 2 342.301 3.750 50 30 EHEALN C=C(C)C[C@H]1C(C)=NN(C(=O)c2c(Cl)cccc2Cl)C1=O ZINC000000089873 209412290 /nfs/dbraw/zinc/41/22/90/209412290.db2.gz BNDJUPNWHPPKTD-JTQLQIEISA-N 0 2 325.195 3.934 50 30 EHEALN N#CC(C(=O)[C@@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396885 218329067 /nfs/dbraw/zinc/32/90/67/218329067.db2.gz BOBAISUVDVYNTH-QWHCGFSZSA-N 0 2 338.363 3.788 50 30 EHEALN N#C[C@@H](C(=O)[C@@H]1COc2ccccc21)c1nc2cc(F)ccc2s1 ZINC000095396885 218329070 /nfs/dbraw/zinc/32/90/70/218329070.db2.gz BOBAISUVDVYNTH-QWHCGFSZSA-N 0 2 338.363 3.788 50 30 EHEALN NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F ZINC000068575824 526832269 /nfs/dbraw/zinc/83/22/69/526832269.db2.gz VQHXSBVNMOZRLC-UWTATZPHSA-N 0 2 329.065 3.557 50 30 EHEALN CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccccc1Cl ZINC000000481365 563336495 /nfs/dbraw/zinc/33/64/95/563336495.db2.gz DWXRWAATSKQWRJ-UHFFFAOYSA-N 0 2 339.804 3.534 50 30 EHEALN CC(=O)Nc1ccc(F)c(C(=O)[C@H](C#N)c2ccc3ccccc3n2)c1 ZINC000058192165 563939345 /nfs/dbraw/zinc/93/93/45/563939345.db2.gz YHPGRBQQBKSLBK-MRXNPFEDSA-N 0 2 347.349 3.822 50 30 EHEALN CC(=O)Nc1ccc(F)c(C(=O)C(C#N)c2ccc3ccccc3n2)c1 ZINC000058192165 563939346 /nfs/dbraw/zinc/93/93/46/563939346.db2.gz YHPGRBQQBKSLBK-MRXNPFEDSA-N 0 2 347.349 3.822 50 30 EHEALN N#C[C@H](C(=O)c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013401 564144793 /nfs/dbraw/zinc/14/47/93/564144793.db2.gz NOGYCICXUSLIEI-SECBINFHSA-N 0 2 331.759 3.974 50 30 EHEALN N#CC(C(=O)c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013401 564144794 /nfs/dbraw/zinc/14/47/94/564144794.db2.gz NOGYCICXUSLIEI-SECBINFHSA-N 0 2 331.759 3.974 50 30 EHEALN CCCCCOc1ccc(CN2c3ccccc3/C(=N/O)C2=O)cc1 ZINC000039853875 520254239 /nfs/dbraw/zinc/25/42/39/520254239.db2.gz GUJYFBIUCGCGSK-VZCXRCSSSA-N 0 2 338.407 3.981 50 30 EHEALN Cc1c(C(=O)/C=C/c2ccc(O)c([N+](=O)[O-])c2)cnn1-c1ccccc1 ZINC000023609848 525553446 /nfs/dbraw/zinc/55/34/46/525553446.db2.gz LQMRCKOVFFJZBS-VQHVLOKHSA-N 0 2 349.346 3.691 50 30 EHEALN O=C(CCc1ccc2[nH]ccc2c1)NS(=O)(=O)c1ccsc1 ZINC000095463447 564140914 /nfs/dbraw/zinc/14/09/14/564140914.db2.gz IYAJFHJXCCMUKY-UHFFFAOYSA-N 0 2 334.422 3.507 50 30 EHEALN N#C[C@@H](C(=O)c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013402 564144812 /nfs/dbraw/zinc/14/48/12/564144812.db2.gz NOGYCICXUSLIEI-VIFPVBQESA-N 0 2 331.759 3.974 50 30 EHEALN N#CC(C(=O)c1cccc(F)n1)c1nc2cc(Cl)ccc2s1 ZINC000096013402 564144813 /nfs/dbraw/zinc/14/48/13/564144813.db2.gz NOGYCICXUSLIEI-VIFPVBQESA-N 0 2 331.759 3.974 50 30 EHEALN CCOC(=O)Nc1cccc(C(O)=C(C#N)c2nc(C)cs2)c1 ZINC000041518591 564174011 /nfs/dbraw/zinc/17/40/11/564174011.db2.gz QWLYLWVYMGAYIW-CYBMUJFWSA-N 0 2 329.381 3.510 50 30 EHEALN CC(C)c1ccc([C@H]2C[C@@H]2C(=O)NS(=O)(=O)c2cccnc2)cc1 ZINC000077940433 564176857 /nfs/dbraw/zinc/17/68/57/564176857.db2.gz QUGRMWSHRBFQFR-SJORKVTESA-N 0 2 344.436 3.654 50 30 EHEALN N#CC(C(=O)CN1CCCc2ccccc21)c1nc2ccccc2s1 ZINC000009207331 258053825 /nfs/dbraw/zinc/05/38/25/258053825.db2.gz PCHUJGDKDGCYMM-HNNXBMFYSA-N 0 2 347.443 3.925 50 30 EHEALN N#C[C@@H](C(=O)CN1CCCc2ccccc21)c1nc2ccccc2s1 ZINC000009207331 258053828 /nfs/dbraw/zinc/05/38/28/258053828.db2.gz PCHUJGDKDGCYMM-HNNXBMFYSA-N 0 2 347.443 3.925 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)c2cnn(-c3ccccc3Cl)c2)n1 ZINC000050205004 526427714 /nfs/dbraw/zinc/42/77/14/526427714.db2.gz YDJHTLHJDRGNNU-GFCCVEGCSA-N 0 2 342.811 3.781 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccccc1C ZINC000000522721 564021123 /nfs/dbraw/zinc/02/11/23/564021123.db2.gz GSMXLEQUQRDFEP-QGZVFWFLSA-N 0 2 325.339 3.623 50 30 EHEALN C=C(C)Cn1c(=O)c2c([nH]c1=S)sc1c2C[C@@](C)(CC)OC1 ZINC000001253794 564074675 /nfs/dbraw/zinc/07/46/75/564074675.db2.gz SKTGCYOHIAWVCY-MRXNPFEDSA-N 0 2 336.482 3.938 50 30 EHEALN CC(=O)Nc1cc(C(=O)[C@@H](C#N)c2nc(C(C)C)cs2)ccc1F ZINC000076094870 564115742 /nfs/dbraw/zinc/11/57/42/564115742.db2.gz KZFMNPCNSOYVGG-GFCCVEGCSA-N 0 2 345.399 3.854 50 30 EHEALN Cc1cccc2c1N(CCCOc1ccccc1Cl)C(=O)/C2=N\O ZINC000039853994 213244037 /nfs/dbraw/zinc/24/40/37/213244037.db2.gz XXSRXKDMUATETN-SILNSSARSA-N 0 2 344.798 3.642 50 30 EHEALN N#Cc1cccc(NS(=O)(=O)c2cc(Cl)sc2Cl)c1 ZINC000008710366 564166600 /nfs/dbraw/zinc/16/66/00/564166600.db2.gz OBBKWHFYLMGHGQ-UHFFFAOYSA-N 0 2 333.221 3.727 50 30 EHEALN N#C[C@@H](C(=O)c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312404 564031016 /nfs/dbraw/zinc/03/10/16/564031016.db2.gz DQMHUSDNABERQN-SSDOTTSWSA-N 0 2 331.706 3.700 50 30 EHEALN N#CC(C(=O)c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312404 564031017 /nfs/dbraw/zinc/03/10/17/564031017.db2.gz DQMHUSDNABERQN-SSDOTTSWSA-N 0 2 331.706 3.700 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2oc(Br)cc2C)n1 ZINC000048520483 564031941 /nfs/dbraw/zinc/03/19/41/564031941.db2.gz JUGKSRGMMFZPLX-MRVPVSSYSA-N 0 2 325.187 3.606 50 30 EHEALN Cc1csc([C@H](C#N)C(=O)c2oc(Br)cc2C)n1 ZINC000048520483 564031942 /nfs/dbraw/zinc/03/19/42/564031942.db2.gz JUGKSRGMMFZPLX-MRVPVSSYSA-N 0 2 325.187 3.606 50 30 EHEALN Cc1ccc(C(COc2ccc3c4c(c(=O)oc3c2)CCC4)=NO)cc1 ZINC000252602910 564121233 /nfs/dbraw/zinc/12/12/33/564121233.db2.gz FMBXQTZOIBZZIO-UHFFFAOYSA-N 0 2 349.386 3.847 50 30 EHEALN Cc1cc(O)c(C(=O)C=Cc2ccc(-c3ccccc3)cc2)c(=O)o1 ZINC000003543721 210050827 /nfs/dbraw/zinc/05/08/27/210050827.db2.gz AYDSXJQLMORBSH-RGFVMQALSA-N 0 2 332.355 3.582 50 30 EHEALN Cn1cc(S(=O)(=O)NC(=O)CCc2ccsc2)c2ccccc21 ZINC000095446119 564140523 /nfs/dbraw/zinc/14/05/23/564140523.db2.gz NBDICGIRJXCAAV-UHFFFAOYSA-N 0 2 348.449 3.518 50 30 EHEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccc(C(F)(F)F)cc1 ZINC000100406359 219098353 /nfs/dbraw/zinc/09/83/53/219098353.db2.gz VHNMRPREDYAAPP-LCYFTJDESA-N 0 2 333.265 3.803 50 30 EHEALN N#C[C@H](C(=O)c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312407 564031037 /nfs/dbraw/zinc/03/10/37/564031037.db2.gz DQMHUSDNABERQN-ZETCQYMHSA-N 0 2 331.706 3.700 50 30 EHEALN N#CC(C(=O)c1scnc1Cl)c1ccc(C(F)(F)F)cn1 ZINC000048312407 564031038 /nfs/dbraw/zinc/03/10/38/564031038.db2.gz DQMHUSDNABERQN-ZETCQYMHSA-N 0 2 331.706 3.700 50 30 EHEALN Cc1ccc(O)c2c1[C@@H](C)/C(=C\c1ccc(O)c([N+](=O)[O-])c1)C2=O ZINC000035292709 213017821 /nfs/dbraw/zinc/01/78/21/213017821.db2.gz CBMYRCBAUDDCQP-QVIVLVACSA-N 0 2 325.320 3.698 50 30 EHEALN O=[N+]([O-])c1cc(CN=Nc2nc(-c3ccccc3)cs2)ccc1O ZINC000031854369 527326651 /nfs/dbraw/zinc/32/66/51/527326651.db2.gz NJULNNGLUDWOBK-MFOYZWKCSA-N 0 2 340.364 3.870 50 30 EHEALN Cc1cc(/C=N/c2ccc(Br)cn2)c(O)c([N+](=O)[O-])c1 ZINC000034237808 563916805 /nfs/dbraw/zinc/91/68/05/563916805.db2.gz VACRYEKLOBXECP-GIDUJCDVSA-N 0 2 336.145 3.517 50 30 EHEALN N#C[C@H](C(=O)COc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 ZINC000013212772 563999276 /nfs/dbraw/zinc/99/92/76/563999276.db2.gz TZNDJELIGQBLEH-QGZVFWFLSA-N 0 2 341.370 3.971 50 30 EHEALN N#CC(C(=O)COc1ccc2ccccc2c1)c1nc2ccccc2[nH]1 ZINC000013212772 563999277 /nfs/dbraw/zinc/99/92/77/563999277.db2.gz TZNDJELIGQBLEH-QGZVFWFLSA-N 0 2 341.370 3.971 50 30 EHEALN CCOc1ccc(N(CCC#N)C(=O)c2c(O)cc(F)cc2F)cc1 ZINC000094106116 564138221 /nfs/dbraw/zinc/13/82/21/564138221.db2.gz AEDFITURWUPRAW-UHFFFAOYSA-N 0 2 346.333 3.630 50 30 EHEALN Cc1nc(C)c(C(=O)C(C#N)c2ccc(C(F)(F)F)cn2)s1 ZINC000041555923 213453649 /nfs/dbraw/zinc/45/36/49/213453649.db2.gz UKOQNBAQQFLTQS-JTQLQIEISA-N 0 2 325.315 3.664 50 30 EHEALN Cc1ccc2oc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585059 564002197 /nfs/dbraw/zinc/00/21/97/564002197.db2.gz LVKABDKVDSPMGU-LBPRGKRZSA-N 0 2 330.347 3.513 50 30 EHEALN Cc1ccc2oc(C(=O)[C@H](C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585059 564002198 /nfs/dbraw/zinc/00/21/98/564002198.db2.gz LVKABDKVDSPMGU-LBPRGKRZSA-N 0 2 330.347 3.513 50 30 EHEALN N#CC(C(=O)C[C@H]1OCCc2ccccc21)c1nc2ccccc2o1 ZINC000096407065 564147367 /nfs/dbraw/zinc/14/73/67/564147367.db2.gz XZXHWRIFPGZUEF-HNAYVOBHSA-N 0 2 332.359 3.708 50 30 EHEALN CC(C)c1ccc([C@H]2C[C@H]2C(=O)NS(=O)(=O)c2cccnc2)cc1 ZINC000077940435 564176883 /nfs/dbraw/zinc/17/68/83/564176883.db2.gz QUGRMWSHRBFQFR-IAGOWNOFSA-N 0 2 344.436 3.654 50 30 EHEALN COC(=O)c1cccc(C(=O)[C@@H](C#N)c2nc3ccccc3s2)c1 ZINC000048823686 522202074 /nfs/dbraw/zinc/20/20/74/522202074.db2.gz KYPJWBRPTBYSRZ-CYBMUJFWSA-N 0 2 336.372 3.573 50 30 EHEALN COC(=O)c1cccc(C(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000048823686 522202088 /nfs/dbraw/zinc/20/20/88/522202088.db2.gz KYPJWBRPTBYSRZ-CYBMUJFWSA-N 0 2 336.372 3.573 50 30 EHEALN N#Cc1c(=O)[nH]c(-c2ccco2)cc1-c1cccc(Br)c1 ZINC000013545032 563929946 /nfs/dbraw/zinc/92/99/46/563929946.db2.gz RFLXOGDEYMPGQY-UHFFFAOYSA-N 0 2 341.164 3.936 50 30 EHEALN Cc1c(/C(CSc2ccc(Cl)cc2)=N\O)sc2ncnn12 ZINC000100924452 219111617 /nfs/dbraw/zinc/11/16/17/219111617.db2.gz LUZKASSMXZUVAK-BOPFTXTBSA-N 0 2 338.845 3.723 50 30 EHEALN CC(=O)Nc1ccc(F)c(C(=O)[C@@H](C#N)c2ccc3ccccc3n2)c1 ZINC000058192164 563939356 /nfs/dbraw/zinc/93/93/56/563939356.db2.gz YHPGRBQQBKSLBK-INIZCTEOSA-N 0 2 347.349 3.822 50 30 EHEALN CC(=O)Nc1ccc(F)c(C(=O)C(C#N)c2ccc3ccccc3n2)c1 ZINC000058192164 563939357 /nfs/dbraw/zinc/93/93/57/563939357.db2.gz YHPGRBQQBKSLBK-INIZCTEOSA-N 0 2 347.349 3.822 50 30 EHEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(C)cc2C)c1=O ZINC000006556653 564092013 /nfs/dbraw/zinc/09/20/13/564092013.db2.gz QFUFXGYAFHZNIL-UHFFFAOYSA-N 0 2 348.402 3.762 50 30 EHEALN Cc1cc(-c2ccccc2)nc(N=NCc2cc([N+](=O)[O-])ccc2O)n1 ZINC000036073830 564095760 /nfs/dbraw/zinc/09/57/60/564095760.db2.gz DVPFWIOROHVWHC-YBFXNURJSA-N 0 2 349.350 3.512 50 30 EHEALN Cc1cc(C)nc([C@@H](C#N)C(=O)c2ccc3ccc(Cl)cc3n2)n1 ZINC000079052962 564137754 /nfs/dbraw/zinc/13/77/54/564137754.db2.gz WTMIDZNVBPCVGY-AWEZNQCLSA-N 0 2 336.782 3.785 50 30 EHEALN N#CC(C(=O)Cc1noc2ccccc21)c1nc2ccccc2s1 ZINC000047365448 526491639 /nfs/dbraw/zinc/49/16/39/526491639.db2.gz NVZKILVEXSOVQI-LBPRGKRZSA-N 0 2 333.372 3.856 50 30 EHEALN N#C[C@@H](C(=O)Cc1noc2ccccc21)c1nc2ccccc2s1 ZINC000047365448 526491647 /nfs/dbraw/zinc/49/16/47/526491647.db2.gz NVZKILVEXSOVQI-LBPRGKRZSA-N 0 2 333.372 3.856 50 30 EHEALN O=C(C=C(O)C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(F)cc1 ZINC000101355472 219124043 /nfs/dbraw/zinc/12/40/43/219124043.db2.gz BIHHGXUADQPMAY-NVNXTCNLSA-N 0 2 337.709 3.882 50 30 EHEALN CC(=O)C1=C(O)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(C)cc1 ZINC000000083847 563219253 /nfs/dbraw/zinc/21/92/53/563219253.db2.gz MCTJQEOPGUGPFG-QGZVFWFLSA-N 0 2 325.339 3.623 50 30 EHEALN Cc1ccc2oc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585049 564002208 /nfs/dbraw/zinc/00/22/08/564002208.db2.gz LVKABDKVDSPMGU-GFCCVEGCSA-N 0 2 330.347 3.513 50 30 EHEALN Cc1ccc2oc(C(=O)[C@@H](C#N)c3nc4ccccc4n3C)cc2n1 ZINC000179585049 564002209 /nfs/dbraw/zinc/00/22/09/564002209.db2.gz LVKABDKVDSPMGU-GFCCVEGCSA-N 0 2 330.347 3.513 50 30 EHEALN CC(C)(C)n1nc(C(=O)[C@H](C#N)c2nc3ccccc3[nH]2)cc1C1CC1 ZINC000048813748 564032321 /nfs/dbraw/zinc/03/23/21/564032321.db2.gz WXDBNMQVRXEMKC-ZDUSSCGKSA-N 0 2 347.422 3.882 50 30 EHEALN Cc1ccc(S(=O)(=O)N=C(O)Nc2cccc3ccccc32)cc1 ZINC000003257570 564058755 /nfs/dbraw/zinc/05/87/55/564058755.db2.gz AGGHKNUIVOFYMO-UHFFFAOYSA-N 0 2 340.404 3.863 50 30 EHEALN O=C1c2cccc(F)c2SC/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000015662222 564070279 /nfs/dbraw/zinc/07/02/79/564070279.db2.gz FPZRVIZHONSUQQ-UXBLZVDNSA-N 0 2 331.324 3.812 50 30 EHEALN N#CC(C(=O)c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1 ZINC000069569615 564170557 /nfs/dbraw/zinc/17/05/57/564170557.db2.gz XZUJSTKDGABYRD-ZDUSSCGKSA-N 0 2 346.321 3.643 50 30 EHEALN N#C[C@@H](C(=O)c1cnn(-c2ccccc2F)c1)c1nc2ccccc2o1 ZINC000069569615 564170558 /nfs/dbraw/zinc/17/05/58/564170558.db2.gz XZUJSTKDGABYRD-ZDUSSCGKSA-N 0 2 346.321 3.643 50 30 EHEALN Cc1csc(C(C#N)C(=O)c2ccn(-c3ccccc3Cl)n2)n1 ZINC000051897144 1044117091 /nfs/dbraw/zinc/11/70/91/1044117091.db2.gz DKFUFIOFKRPDMI-LLVKDONJSA-N 0 2 342.811 3.781 50 30 EHEALN COc1cc(Cl)ccc1C(=O)C(C#N)c1nc2ccccc2o1 ZINC000067799297 215214709 /nfs/dbraw/zinc/21/47/09/215214709.db2.gz DKGULAHMLCZXPT-LBPRGKRZSA-N 0 2 326.739 3.980 50 30 EHEALN Cc1noc2nc(C(C)C)cc(C(=O)[C@@H](C#N)c3ccc(F)cn3)c12 ZINC000080436055 217303762 /nfs/dbraw/zinc/30/37/62/217303762.db2.gz KXWKYRQXFJEDGS-ZDUSSCGKSA-N 0 2 338.342 3.679 50 30 EHEALN Cc1noc2nc(C(C)C)cc(C(=O)C(C#N)c3ccc(F)cn3)c12 ZINC000080436055 217303765 /nfs/dbraw/zinc/30/37/65/217303765.db2.gz KXWKYRQXFJEDGS-ZDUSSCGKSA-N 0 2 338.342 3.679 50 30 EHEALN CCC(=O)NS(=O)(=O)c1cccnc1Nc1ccc(Cl)cc1 ZINC000000481390 563336444 /nfs/dbraw/zinc/33/64/44/563336444.db2.gz ZUKMTPQHCCRDHK-UHFFFAOYSA-N 0 2 339.804 3.534 50 30 EHEALN O=[N+]([O-])c1cccc(/C=N/c2c(-c3ccco3)nc3ccccn32)c1O ZINC000034871756 563482848 /nfs/dbraw/zinc/48/28/48/563482848.db2.gz QIYBVLXIHFKBNO-YBFXNURJSA-N 0 2 348.318 3.959 50 30 EHEALN O=C1Oc2ccccc2C(=O)C1=CNc1ccc(Br)cc1 ZINC000100056609 219090218 /nfs/dbraw/zinc/09/02/18/219090218.db2.gz XEDZYGIZIABTGX-LCYFTJDESA-N 0 2 344.164 3.547 50 30 EHEALN O=C1c2ccccc2C(O)=C1c1ccc(I)cc1 ZINC000000086056 563219936 /nfs/dbraw/zinc/21/99/36/563219936.db2.gz DZPITQHYNFNAOA-UHFFFAOYSA-N 0 2 348.139 3.914 50 30 EHEALN COc1ccc(CC(=O)Nc2nc(-c3ccoc3)n[nH]2)c(Cl)c1 ZINC000083927828 564064863 /nfs/dbraw/zinc/06/48/63/564064863.db2.gz CYVINLQNXHKLCN-UHFFFAOYSA-N 0 2 332.747 3.557 50 30 EHEALN