smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cc1sc(NN=Cc2cccs2)nc1[O-])Nc1ccccc1 ZINC000006864346 527186506 /nfs/dbraw/zinc/18/65/06/527186506.db2.gz PAQSSWRSBNXPOH-OMJMQIJPSA-N -1 1 358.448 2.698 10 30 FFEEMM C[C@H](C#N)NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1 ZINC000125904185 509043037 /nfs/dbraw/zinc/04/30/37/509043037.db2.gz SUZURNRVEYERBI-LLVKDONJSA-N -1 1 363.826 2.783 10 30 FFEEMM N#Cc1c2c(sc1NC(=O)Cc1sc(N)nc1[O-])CCCCCC2 ZINC000005830204 204226934 /nfs/dbraw/zinc/22/69/34/204226934.db2.gz UHGFFXIIDPVSJY-GFCCVEGCSA-N -1 1 362.480 2.564 10 30 FFEEMM C=CCn1c(-c2sc(NC(=O)[C@@H](C)COC)nc2C)n[n-]c1=S ZINC000108889901 507923629 /nfs/dbraw/zinc/92/36/29/507923629.db2.gz OJEVMNAGWUWKKU-QMMMGPOBSA-N -1 1 353.473 2.780 10 30 FFEEMM CCc1nc(C2([N-]S(=O)(=O)c3cccc(C)c3C#N)CCCC2)no1 ZINC000124652030 508863806 /nfs/dbraw/zinc/86/38/06/508863806.db2.gz VWWHSGWRHHZWDB-UHFFFAOYSA-N -1 1 360.439 2.560 10 30 FFEEMM C/C=C/C[C@H](C)C[C@H](C)C([O-])=C1C(=O)N[C@H]([C@@H](O)c2ccc(O)cc2)C1=O ZINC000031164665 263391055 /nfs/dbraw/zinc/39/10/55/263391055.db2.gz ZVRPKHAPDKIXMT-XVJMRXLPSA-N -1 1 373.449 2.934 10 30 FFEEMM CC(C)c1nc(C2([N-]S(=O)(=O)c3ccccc3C#N)CCCC2)no1 ZINC000124653564 508864728 /nfs/dbraw/zinc/86/47/28/508864728.db2.gz PLGKDIMFLOTPGY-UHFFFAOYSA-N -1 1 360.439 2.812 10 30 FFEEMM CC[C@H](C#N)[N-]S(=O)(=O)c1c(Cl)cc(F)cc1Br ZINC000126441628 728702429 /nfs/dbraw/zinc/70/24/29/728702429.db2.gz MGWCCECEWOOCFE-SSDOTTSWSA-N -1 1 355.616 2.822 10 30 FFEEMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](C)C#N)cc2)ccc1F ZINC000125740704 509023766 /nfs/dbraw/zinc/02/37/66/509023766.db2.gz BFGBRUXABUNJMQ-GFCCVEGCSA-N -1 1 361.398 2.577 10 30 FFEEMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](C)C#N)cc2)cc1C ZINC000125764466 728687243 /nfs/dbraw/zinc/68/72/43/728687243.db2.gz XRKGCKNSPDRDOV-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM CCOC(=O)[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(Cl)cc1 ZINC000194759154 510514284 /nfs/dbraw/zinc/51/42/84/510514284.db2.gz MZDHAOCPIWHNRT-MRXNPFEDSA-N -1 1 358.781 2.951 10 30 FFEEMM COc1cccc(C(=O)C=C(Nc2ccc3c(c2)COC3=O)C(=O)[O-])c1 ZINC000004822090 525780665 /nfs/dbraw/zinc/78/06/65/525780665.db2.gz PEIITOYUEUDDBI-SXGWCWSVSA-N -1 1 353.330 2.629 10 30 FFEEMM O=C(CSc1nc(N=NCc2ccc(O)cc2O)n[n-]1)c1ccccc1 ZINC000006337822 527085302 /nfs/dbraw/zinc/08/53/02/527085302.db2.gz LQWNSONOGRDTOD-GIJQJNRQSA-N -1 1 369.406 2.637 10 30 FFEEMM C[C@@H]1CC[C@@H](C(=O)[C@@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)O1 ZINC000121330582 728624532 /nfs/dbraw/zinc/62/45/32/728624532.db2.gz VNEFMOWFORZDEB-JLLWLGSASA-N -1 1 357.435 2.607 10 30 FFEEMM N#CCN(CC#N)c1ncnc([N-]c2cccc3cccnc32)c1[N+](=O)[O-] ZINC000040617911 208258906 /nfs/dbraw/zinc/25/89/06/208258906.db2.gz GIHCYJBRABBUDG-UHFFFAOYSA-N -1 1 360.337 2.530 10 30 FFEEMM N#C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C1CC1 ZINC000108836053 507921374 /nfs/dbraw/zinc/92/13/74/507921374.db2.gz KJNSNHLCBNVGNM-QGZVFWFLSA-N -1 1 373.409 2.658 10 30 FFEEMM N#Cc1ccc(Cl)c(S(=O)(=O)[N-]c2cc(-c3ccncc3)n[nH]2)c1 ZINC000186457713 509719203 /nfs/dbraw/zinc/71/92/03/509719203.db2.gz VMYDDOBPRNQFLX-UHFFFAOYSA-N -1 1 359.798 2.798 10 30 FFEEMM Cc1ccc2oc(N3CCN(C(=O)c4ccc(C#N)c([O-])c4)CC3)nc2c1 ZINC000188394545 510744920 /nfs/dbraw/zinc/74/49/20/510744920.db2.gz PZAIHQKSPJYLSW-UHFFFAOYSA-N -1 1 362.389 2.676 10 30 FFEEMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H](C)C#N)cc2)c1 ZINC000125821577 509033686 /nfs/dbraw/zinc/03/36/86/509033686.db2.gz PNKPLTYLICLJCU-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM N#C[C@@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000408337551 513046431 /nfs/dbraw/zinc/04/64/31/513046431.db2.gz CEVDWKWQXWTKKE-CPCISQLKSA-N -1 1 365.199 2.698 10 30 FFEEMM COc1ccc(C(=O)c2c([O-])cc(-c3ccc(OC)cc3)oc2=O)cc1 ZINC000001043946 210308665 /nfs/dbraw/zinc/30/86/65/210308665.db2.gz GWZOZPUHBNHYRK-GOSISDBHSA-N -1 1 352.342 2.670 10 30 FFEEMM COc1cc(Br)ccc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000588419674 845959987 /nfs/dbraw/zinc/95/99/87/845959987.db2.gz IJTLFKWSLAGBPB-ZDTYVGOBSA-N -1 1 365.179 2.686 10 30 FFEEMM N#C[C@H]1CCC[C@@H]1[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000408337552 513046014 /nfs/dbraw/zinc/04/60/14/513046014.db2.gz CEVDWKWQXWTKKE-HQJQHLMTSA-N -1 1 365.199 2.698 10 30 FFEEMM N#C[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C1CC1 ZINC000108832180 507921476 /nfs/dbraw/zinc/92/14/76/507921476.db2.gz GCKMXAMFPNHECE-QGZVFWFLSA-N -1 1 373.409 2.658 10 30 FFEEMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](C#N)C3CC3)cc2)cc1 ZINC000108841040 507921331 /nfs/dbraw/zinc/92/13/31/507921331.db2.gz JLORTBJRXIOPDP-GOSISDBHSA-N -1 1 369.446 2.828 10 30 FFEEMM COc1cccc(C=Nn2c(=O)cn[n-]c2=S)c1OCc1ccccc1 ZINC000103744246 222341839 /nfs/dbraw/zinc/34/18/39/222341839.db2.gz XPGGJUFAHUCYGB-JMIUGGIZSA-N -1 1 368.418 2.771 10 30 FFEEMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N[C@@H](C#N)C2CC2)cc1 ZINC000108843495 507921737 /nfs/dbraw/zinc/92/17/37/507921737.db2.gz BFVHYMUDZHOSIZ-SFHVURJKSA-N -1 1 369.446 2.828 10 30 FFEEMM C[C@H]1CN([C@@H](CNC(=O)c2ccc(C#N)c([O-])c2)c2cccs2)CCO1 ZINC000188612488 510842683 /nfs/dbraw/zinc/84/26/83/510842683.db2.gz MXYFKLYOXPWRJF-BBRMVZONSA-N -1 1 371.462 2.517 10 30 FFEEMM Cc1ccc(C(=O)N[C@H](C)C#N)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000150827989 508902038 /nfs/dbraw/zinc/90/20/38/508902038.db2.gz IJLPQSWJIDWWCI-GFCCVEGCSA-N -1 1 361.398 2.577 10 30 FFEEMM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@H](C)C#N)c2)c1 ZINC000125729546 509022434 /nfs/dbraw/zinc/02/24/34/509022434.db2.gz JXYPVPUJQLHMTN-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM C[C@H]1CN([C@H](CNC(=O)c2ccc(C#N)c([O-])c2)c2cccs2)CCO1 ZINC000249088342 509599417 /nfs/dbraw/zinc/59/94/17/509599417.db2.gz MXYFKLYOXPWRJF-XJKSGUPXSA-N -1 1 371.462 2.517 10 30 FFEEMM C[C@@H]1CN([C@@H](CNC(=O)c2ccc(C#N)c([O-])c2)c2cccs2)CCO1 ZINC000188612465 510842904 /nfs/dbraw/zinc/84/29/04/510842904.db2.gz MXYFKLYOXPWRJF-CJNGLKHVSA-N -1 1 371.462 2.517 10 30 FFEEMM COc1ccc(C(=O)c2c([O-])cc(-c3ccc(OC)cc3)oc2=O)cc1 ZINC000001043945 219357827 /nfs/dbraw/zinc/35/78/27/219357827.db2.gz GWZOZPUHBNHYRK-SFHVURJKSA-N -1 1 352.342 2.670 10 30 FFEEMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](C#N)C2CC2)cc1 ZINC000108843497 507921931 /nfs/dbraw/zinc/92/19/31/507921931.db2.gz BFVHYMUDZHOSIZ-GOSISDBHSA-N -1 1 369.446 2.828 10 30 FFEEMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H](C)C#N)c2)cc1F ZINC000125830806 509035091 /nfs/dbraw/zinc/03/50/91/509035091.db2.gz QJQQXWLPHAEQPG-GFCCVEGCSA-N -1 1 361.398 2.577 10 30 FFEEMM N#C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)C1CC1 ZINC000108830394 507920740 /nfs/dbraw/zinc/92/07/40/507920740.db2.gz HBZNVVVIHNCKNO-QGZVFWFLSA-N -1 1 373.409 2.658 10 30 FFEEMM CCOC(=O)/C=C/C#Cc1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000077312085 508298690 /nfs/dbraw/zinc/29/86/90/508298690.db2.gz UZUNLIWBSHTVDE-VGOFMYFVSA-N -1 1 355.415 2.958 10 30 in-vitro FFEEMM O=C([O-])CC1S/C(=N/N=C(/Cc2ccccc2)c2ccccc2)NC1=O ZINC000020509760 527637604 /nfs/dbraw/zinc/63/76/04/527637604.db2.gz LCCSXMWQNABTMU-KQRQPNSISA-N -1 1 367.430 2.696 10 30 FFEEMM C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)[N-]C1=S ZINC000001202457 219388354 /nfs/dbraw/zinc/38/83/54/219388354.db2.gz WVWLXSGWPMGOHI-GXDHUFHOSA-N -1 1 356.378 2.898 10 30 FFEEMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N[C@H](C)C#N ZINC000068925646 221319472 /nfs/dbraw/zinc/31/94/72/221319472.db2.gz UQMWGVQPBZPYRG-GFCCVEGCSA-N -1 1 361.398 2.577 10 30 FFEEMM COc1ccccc1[C@@H](C[N+](=O)[O-])C1=C([O-])C(=O)c2ccccc2C1=O ZINC000584655239 518418664 /nfs/dbraw/zinc/41/86/64/518418664.db2.gz CUCBULHWWOTWJE-CQSZACIVSA-N -1 1 353.330 2.947 10 30 FFEEMM O=C([N-]S(=O)(=O)Cc1ccccc1Cl)c1[nH]nc2c1CCCC2 ZINC000083791635 728414571 /nfs/dbraw/zinc/41/45/71/728414571.db2.gz VYVHUKJYPOKYKY-UHFFFAOYSA-N -1 1 353.831 2.777 10 30 FFEEMM CC(C)Oc1ccc(S(=O)(=O)[N-]C(=O)c2[nH]nc3c2CCCC3)cc1 ZINC000091127204 728455668 /nfs/dbraw/zinc/45/56/68/728455668.db2.gz PSZGHRWXRMHRFR-UHFFFAOYSA-N -1 1 363.439 2.769 10 30 FFEEMM CCOC(=O)C[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccccc1C ZINC000188607797 510842335 /nfs/dbraw/zinc/84/23/35/510842335.db2.gz CSQKRJSFPVMGKC-QGZVFWFLSA-N -1 1 352.390 2.997 10 30 FFEEMM N#Cc1ccc(C(=O)N2CCCC[C@H]2c2nnc3n2CCCC3)cc1[O-] ZINC000188621425 510845573 /nfs/dbraw/zinc/84/55/73/510845573.db2.gz WXDVEYUWQGTTGA-HNNXBMFYSA-N -1 1 351.410 2.559 10 30 FFEEMM N#C[C@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000408337553 513046489 /nfs/dbraw/zinc/04/64/89/513046489.db2.gz CEVDWKWQXWTKKE-RDDDGLTNSA-N -1 1 365.199 2.698 10 30 FFEEMM CC(=O)C(=NNc1cc([N+](=O)[O-])ccc1C(=O)[O-])C(=O)c1ccccc1 ZINC000006508484 204250452 /nfs/dbraw/zinc/25/04/52/204250452.db2.gz UHLNQESOJZXHSZ-XDJHFCHBSA-N -1 1 355.306 2.533 10 30 FFEEMM N#C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)C1CC1 ZINC000108830127 507920900 /nfs/dbraw/zinc/92/09/00/507920900.db2.gz ADVGCQLCODTOJA-KRWDZBQOSA-N -1 1 355.419 2.519 10 30 FFEEMM N#C[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(F)cc2)c1)C1CC1 ZINC000108832178 507921276 /nfs/dbraw/zinc/92/12/76/507921276.db2.gz GCKMXAMFPNHECE-KRWDZBQOSA-N -1 1 373.409 2.658 10 30 FFEEMM CC(C)(O)[C@H]1Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)c([O-])c2[C@@H]1O ZINC000013379887 519370595 /nfs/dbraw/zinc/37/05/95/519370595.db2.gz KJPLNWFZFTXFPY-FQMXMGHCSA-N -1 1 356.374 2.559 10 30 biogenic FFEEMM Cc1ccc2cccc([N-]c3ncnc(N(CC#N)CC#N)c3[N+](=O)[O-])c2n1 ZINC000040617912 205074876 /nfs/dbraw/zinc/07/48/76/205074876.db2.gz IZKDADRQIFHBAH-UHFFFAOYSA-N -1 1 374.364 2.839 10 30 FFEEMM O=S(=O)([N-]N=Cc1cccc(O)c1O)c1cc(Cl)ccc1Cl ZINC000254851631 509910516 /nfs/dbraw/zinc/91/05/16/509910516.db2.gz QBPBKKQOXMHPRH-UHFFFAOYSA-N -1 1 361.206 2.717 10 30 FFEEMM COc1cccc(C(=O)CSc2nc(N=NCc3ccco3)n[n-]2)c1 ZINC000006248364 525786076 /nfs/dbraw/zinc/78/60/76/525786076.db2.gz LJQPWDRGSWGQBU-RQZCQDPDSA-N -1 1 357.395 2.827 10 30 FFEEMM N#C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)C1CC1 ZINC000108830392 507920920 /nfs/dbraw/zinc/92/09/20/507920920.db2.gz HBZNVVVIHNCKNO-KRWDZBQOSA-N -1 1 373.409 2.658 10 30 FFEEMM Cn1c2c(nc1[C@H]1CCCN1C(=O)c1ccc(C#N)c([O-])c1)CCCC2 ZINC000408037243 512988643 /nfs/dbraw/zinc/98/86/43/512988643.db2.gz APTVBDCLVLWTKT-QGZVFWFLSA-N -1 1 350.422 2.853 10 30 FFEEMM COc1ccccc1[C@H](C[N+](=O)[O-])C1=C([O-])C(=O)c2ccccc2C1=O ZINC000584655235 518418213 /nfs/dbraw/zinc/41/82/13/518418213.db2.gz CUCBULHWWOTWJE-AWEZNQCLSA-N -1 1 353.330 2.947 10 30 FFEEMM O=C1c2cccc3c(OS(=O)(=O)c4ccccc4)ccc(c32)C(=O)N1[O-] ZINC000048524097 507533807 /nfs/dbraw/zinc/53/38/07/507533807.db2.gz QAMRZXGUHWXMCR-UHFFFAOYSA-N -1 1 369.354 2.593 10 30 FFEEMM O=S(=O)([O-])c1cccc(C(N=Nc2ccccn2)c2ccccn2)c1 ZINC000255998927 509941673 /nfs/dbraw/zinc/94/16/73/509941673.db2.gz RFBIFVJURBNJJY-UHFFFAOYSA-N -1 1 354.391 2.588 10 30 FFEEMM CC(C)COC(=O)c1cccc(-c2ccc(CN=Nc3nn[n-]n3)o2)c1 ZINC000008306594 519751099 /nfs/dbraw/zinc/75/10/99/519751099.db2.gz HMQUZQOCRIZVKY-GIJQJNRQSA-N -1 1 354.370 2.719 10 30 FFEEMM COc1cc(Br)ccc1C=CC(=O)c1c([O-])cc(C)oc1=O ZINC000588419673 845959957 /nfs/dbraw/zinc/95/99/57/845959957.db2.gz IJTLFKWSLAGBPB-VOKGJARPSA-N -1 1 365.179 2.686 10 30 FFEEMM N#C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)C1CC1 ZINC000108830129 507920625 /nfs/dbraw/zinc/92/06/25/507920625.db2.gz ADVGCQLCODTOJA-QGZVFWFLSA-N -1 1 355.419 2.519 10 30 FFEEMM N#C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)C1CC1 ZINC000108836050 507921114 /nfs/dbraw/zinc/92/11/14/507921114.db2.gz KJNSNHLCBNVGNM-KRWDZBQOSA-N -1 1 373.409 2.658 10 30 FFEEMM N#C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)C1CC1 ZINC000108838291 507921363 /nfs/dbraw/zinc/92/13/63/507921363.db2.gz LBNBFSFBGLGDNV-QGZVFWFLSA-N -1 1 355.419 2.519 10 30 FFEEMM C=CCc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(OCC)c1OC ZINC000096453595 728481138 /nfs/dbraw/zinc/48/11/38/728481138.db2.gz IADSRYWPLSYNEL-LCYFTJDESA-N -1 1 360.435 2.919 10 30 FFEEMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N[C@H](C)C#N)ccc2C)c1 ZINC000125553709 508999034 /nfs/dbraw/zinc/99/90/34/508999034.db2.gz CHUPHBMKYLFFOD-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](C)C#N)cc2)c1C ZINC000125783907 728687834 /nfs/dbraw/zinc/68/78/34/728687834.db2.gz AHBSOHDHUZKITR-CYBMUJFWSA-N -1 1 357.435 2.746 10 30 FFEEMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N[C@H](C)C#N)c1 ZINC000125528793 508995308 /nfs/dbraw/zinc/99/53/08/508995308.db2.gz DUEJHXASZJSIDM-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM C=CCn1c(-c2sc(NC(=O)[C@H](C)COC)nc2C)n[n-]c1=S ZINC000108889903 507923764 /nfs/dbraw/zinc/92/37/64/507923764.db2.gz OJEVMNAGWUWKKU-MRVPVSSYSA-N -1 1 353.473 2.780 10 30 FFEEMM C[C@@H]1CC[C@H](C(=O)[C@@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)O1 ZINC000121330246 728624479 /nfs/dbraw/zinc/62/44/79/728624479.db2.gz VNEFMOWFORZDEB-YUSALJHKSA-N -1 1 357.435 2.607 10 30 FFEEMM N#C[C@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000108828432 507920991 /nfs/dbraw/zinc/92/09/91/507920991.db2.gz ROTJMNDGQUDRHA-KRWDZBQOSA-N -1 1 355.419 2.519 10 30 FFEEMM N#C[C@@H](NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C1CC1 ZINC000108828434 507920960 /nfs/dbraw/zinc/92/09/60/507920960.db2.gz ROTJMNDGQUDRHA-QGZVFWFLSA-N -1 1 355.419 2.519 10 30 FFEEMM N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2nnc3n2CCCC3)cc1[O-] ZINC000188621404 510845385 /nfs/dbraw/zinc/84/53/85/510845385.db2.gz WXDVEYUWQGTTGA-OAHLLOKOSA-N -1 1 351.410 2.559 10 30 FFEEMM C[C@@H]1CN([C@H](CNC(=O)c2ccc(C#N)c([O-])c2)c2cccs2)CCO1 ZINC000249088337 509599959 /nfs/dbraw/zinc/59/99/59/509599959.db2.gz MXYFKLYOXPWRJF-CZUORRHYSA-N -1 1 371.462 2.517 10 30 FFEEMM Cn1c2c(nc1[C@@H]1CCCN1C(=O)c1ccc(C#N)c([O-])c1)CCCC2 ZINC000408037242 512988139 /nfs/dbraw/zinc/98/81/39/512988139.db2.gz APTVBDCLVLWTKT-KRWDZBQOSA-N -1 1 350.422 2.853 10 30 FFEEMM O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000029388393 507776367 /nfs/dbraw/zinc/77/63/67/507776367.db2.gz RJYZHLWKVMIXIL-NSHDSACASA-N -1 1 367.331 2.503 10 30 FFEEMM O=C(Nc1n[n-]c(C(F)(F)F)n1)[C@@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000029388396 507776791 /nfs/dbraw/zinc/77/67/91/507776791.db2.gz RJYZHLWKVMIXIL-LLVKDONJSA-N -1 1 367.331 2.503 10 30 FFEEMM CCOC(=O)[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1ccc(Cl)cc1 ZINC000194759166 510514604 /nfs/dbraw/zinc/51/46/04/510514604.db2.gz MZDHAOCPIWHNRT-INIZCTEOSA-N -1 1 358.781 2.951 10 30 FFEEMM O=C([O-])CC1S/C(=N/N=C(/Cc2ccccc2)c2ccccc2)NC1=O ZINC000020509757 527631198 /nfs/dbraw/zinc/63/11/98/527631198.db2.gz LCCSXMWQNABTMU-NOEYKIMYSA-N -1 1 367.430 2.696 10 30 FFEEMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H](C)C#N)c2)c1 ZINC000125705895 509019483 /nfs/dbraw/zinc/01/94/83/509019483.db2.gz GZOIDDKUEQCRFK-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000043997169 506805718 /nfs/dbraw/zinc/80/57/18/506805718.db2.gz LJCVFEJHQYFPSW-MRVPVSSYSA-N -1 1 357.317 2.915 10 30 FFEEMM O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1n[n-]c(C(F)(F)F)n1 ZINC000043997166 506805993 /nfs/dbraw/zinc/80/59/93/506805993.db2.gz LJCVFEJHQYFPSW-QMMMGPOBSA-N -1 1 357.317 2.915 10 30 FFEEMM N#C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)C1CC1 ZINC000108838289 507921522 /nfs/dbraw/zinc/92/15/22/507921522.db2.gz LBNBFSFBGLGDNV-KRWDZBQOSA-N -1 1 355.419 2.519 10 30 FFEEMM N#Cc1c2c(sc1NC(=O)Cc1sc(N)nc1[O-])CCCCCC2 ZINC000005830208 506457520 /nfs/dbraw/zinc/45/75/20/506457520.db2.gz UHGFFXIIDPVSJY-LBPRGKRZSA-N -1 1 362.480 2.564 10 30 FFEEMM N#C[C@@H]1CCC[C@H]1[N-]S(=O)(=O)c1cc(Br)c(F)cc1F ZINC000408337554 513046103 /nfs/dbraw/zinc/04/61/03/513046103.db2.gz CEVDWKWQXWTKKE-WRWORJQWSA-N -1 1 365.199 2.698 10 30 FFEEMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](C)C#N)cc2)cc1C ZINC000125782379 509029069 /nfs/dbraw/zinc/02/90/69/509029069.db2.gz QFVYSYHQPAAYLC-CQSZACIVSA-N -1 1 357.435 2.746 10 30 FFEEMM C[C@H](C#N)NC(=O)c1cccc(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000125822924 728688287 /nfs/dbraw/zinc/68/82/87/728688287.db2.gz FYMMZWJJXDETCW-LLVKDONJSA-N -1 1 363.826 2.783 10 30 FFEEMM