smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2cc(C#N)ccc2O)c1Cl ZINC000753779075 736094225 /nfs/dbraw/zinc/09/42/25/736094225.db2.gz LBJLXUMVWZDUPO-UHFFFAOYSA-N -1 2 366.782 2.725 20 30 FFEDLM CC(C)c1nc(NS(=O)(=O)c2ccc(C#N)cc2F)sc1C(=O)[O-] ZINC001592030411 976736387 /nfs/dbraw/zinc/73/63/87/976736387.db2.gz OWRQHCFCTQEOFU-UHFFFAOYSA-N -1 2 369.399 2.776 20 30 FFEDLM COc1cc(C#N)ccc1NS(=O)(=O)c1c(Cl)cccc1C(=O)[O-] ZINC001599347311 998032080 /nfs/dbraw/zinc/03/20/80/998032080.db2.gz BQIMURYPPRVHFL-UHFFFAOYSA-N -1 2 366.782 2.719 20 30 FFEDLM N#Cc1cccc(F)c1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC001187579128 1006162517 /nfs/dbraw/zinc/16/25/17/1006162517.db2.gz ORDNWFJEQLTLEO-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM C=CCOC(=O)N1CCC2(C[NH+](Cc3c(O)ccc(F)c3F)C2)CC1 ZINC001233331913 1036538911 /nfs/dbraw/zinc/53/89/11/1036538911.db2.gz PRQNXJFOMKCWQR-UHFFFAOYSA-N -1 2 352.381 2.891 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(CN(C)C(=O)[O-])cc2)cc1C#N ZINC000738194924 600331658 /nfs/dbraw/zinc/33/16/58/600331658.db2.gz DQPBJTOJUCCUOT-UHFFFAOYSA-N -1 2 372.406 2.743 20 30 FFEDLM C=C(C)COc1cccc(NS(=O)(=O)c2csnc2C(=O)[O-])c1 ZINC000825647677 601839314 /nfs/dbraw/zinc/83/93/14/601839314.db2.gz TZRBHPYRMVOFMV-UHFFFAOYSA-N -1 2 354.409 2.597 20 30 FFEDLM CC(C)c1csc([C@H](C#N)C(=O)C[C@H]2CSCCN2C(=O)[O-])n1 ZINC000824476980 605423083 /nfs/dbraw/zinc/42/30/83/605423083.db2.gz XKSUPLWBOUTFLE-WDEREUQCSA-N -1 2 353.469 2.928 20 30 FFEDLM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1OCC#N ZINC000760364930 736633081 /nfs/dbraw/zinc/63/30/81/736633081.db2.gz POTFPXXATURSFB-UHFFFAOYSA-N -1 2 370.383 2.597 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2cccc([C@H](C)C(=O)[O-])c2)cc1C#N ZINC001599805459 988248351 /nfs/dbraw/zinc/24/83/51/988248351.db2.gz WOMLAALOQVPZIY-VIFPVBQESA-N -1 2 357.391 2.821 20 30 FFEDLM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1CCC(CCOC)CC1 ZINC001343315464 1052156606 /nfs/dbraw/zinc/15/66/06/1052156606.db2.gz UGTJQZFDYPDNLQ-UHFFFAOYSA-N -1 2 365.869 2.546 20 30 FFEDLM N#CCOc1ccccc1C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000377941048 512521975 /nfs/dbraw/zinc/52/19/75/512521975.db2.gz GWWGSPMBSQVZCK-UHFFFAOYSA-N -1 2 355.304 2.905 20 30 FFEDLM COc1ccc([C@@H](CC(=O)[O-])/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000737951488 600494736 /nfs/dbraw/zinc/49/47/36/600494736.db2.gz VUZOEZGZUTYLHJ-LEBHLANCSA-N -1 2 374.349 2.953 20 30 FFEDLM N#Cc1ccc(O)c([N-]S(=O)(=O)C2(COCc3ccccc3)CC2)c1 ZINC000882708699 733275556 /nfs/dbraw/zinc/27/55/56/733275556.db2.gz OBSIIMURLKSCAH-UHFFFAOYSA-N -1 2 358.419 2.755 20 30 FFEDLM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cccc(F)c1C#N ZINC000739671577 735056330 /nfs/dbraw/zinc/05/63/30/735056330.db2.gz WGIFRDJEQPNCJM-UHFFFAOYSA-N -1 2 366.395 2.918 20 30 FFEDLM C#CCOc1cccc(NS(=O)(=O)c2cc(C)cc(C(=O)[O-])c2F)c1 ZINC000753778109 736094297 /nfs/dbraw/zinc/09/42/97/736094297.db2.gz DAQQWBKKNAZJHA-UHFFFAOYSA-N -1 2 363.366 2.645 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)C[C@@H](C(=O)[O-])c1ccccc1 ZINC001597056116 986540516 /nfs/dbraw/zinc/54/05/16/986540516.db2.gz RYODQLJRPDGTSC-OAHLLOKOSA-N -1 2 374.418 2.567 20 30 FFEDLM Cc1ccc(S(=O)(=O)Nc2c(F)ccc(F)c2C#N)cc1C(=O)[O-] ZINC001184704095 1002688963 /nfs/dbraw/zinc/68/89/63/1002688963.db2.gz SWVCSGDGNIMOKJ-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM Cc1nc(C#N)ccc1NS(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001259213682 1039808266 /nfs/dbraw/zinc/80/82/66/1039808266.db2.gz GXSYCCXFJGNDTR-UHFFFAOYSA-N -1 2 369.761 2.553 20 30 FFEDLM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)cc1 ZINC000524813055 516839058 /nfs/dbraw/zinc/83/90/58/516839058.db2.gz YQOFSMVFQVGVCI-UHFFFAOYSA-N -1 2 362.382 2.860 20 30 FFEDLM C[C@@H]1C[NH+](Cc2ccc(C(=O)[C@@H](C#N)c3ccncn3)cc2)C[C@@H](C)O1 ZINC000672586629 987496122 /nfs/dbraw/zinc/49/61/22/987496122.db2.gz YPKBMHXOURGPPF-RKVPGOIHSA-N -1 2 350.422 2.576 20 30 FFEDLM COc1ccc(C(=O)/C=C/c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)c(O)c1 ZINC001599479079 998578813 /nfs/dbraw/zinc/57/88/13/998578813.db2.gz ZRRZIXIXHIQYJF-QHHAFSJGSA-N -1 2 373.317 2.669 20 30 FFEDLM N#CCCCN1CC[C@]2(CC[N@@H+](Cc3cc(Cl)c(O)cc3F)C2)C1=O ZINC001277057458 1034328571 /nfs/dbraw/zinc/32/85/71/1034328571.db2.gz QVSXGFAUNIWJBT-SFHVURJKSA-N -1 2 365.836 2.913 20 30 FFEDLM C#CCN1CC[C@@]2(CCC[N@H+]2Cc2c(O)ccc(Cl)c2Cl)C1=O ZINC001277992287 1038168700 /nfs/dbraw/zinc/16/87/00/1038168700.db2.gz GQZNUNATPAPNFS-KRWDZBQOSA-N -1 2 353.249 2.899 20 30 FFEDLM CC(C)c1nc(-c2nn[n-]n2)c(N=NCc2cc(Cl)cc(F)c2O)o1 ZINC000824352574 608533435 /nfs/dbraw/zinc/53/34/35/608533435.db2.gz JDBOFDKNPYGNII-UHFFFAOYSA-N -1 2 365.756 2.922 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)cc1C#N ZINC001599804039 988225161 /nfs/dbraw/zinc/22/51/61/988225161.db2.gz CMIXYMBKMMKEQI-UHFFFAOYSA-N -1 2 363.782 2.985 20 30 FFEDLM CCCCCCCC(=O)c1ccc(O)c(C(=O)NCc2n[nH]c(=O)[n-]2)c1 ZINC001197364875 1004176375 /nfs/dbraw/zinc/17/63/75/1004176375.db2.gz FDLDYZFNCOIPKP-UHFFFAOYSA-N -1 2 360.414 2.689 20 30 FFEDLM C#CCN1CC[C@]2(CCC[N@H+]2Cc2c(O)ccc(Cl)c2Cl)C1=O ZINC001277992289 1038168363 /nfs/dbraw/zinc/16/83/63/1038168363.db2.gz GQZNUNATPAPNFS-QGZVFWFLSA-N -1 2 353.249 2.899 20 30 FFEDLM C[C@@H](CC#N)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1Cc1ccccc1 ZINC001342190011 1050782759 /nfs/dbraw/zinc/78/27/59/1050782759.db2.gz PSVBMUKQSDDFBH-NSHDSACASA-N -1 2 356.821 2.503 20 30 FFEDLM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1CCC[C@@H](COCC)C1 ZINC001343314375 1052155258 /nfs/dbraw/zinc/15/52/58/1052155258.db2.gz CRLVIXSGPKCCRH-GFCCVEGCSA-N -1 2 365.869 2.546 20 30 FFEDLM CCCOc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1ccccc1C#N ZINC000484955332 514854578 /nfs/dbraw/zinc/85/45/78/514854578.db2.gz GILCNZUEWRGCIP-UHFFFAOYSA-N -1 2 360.391 2.846 20 30 FFEDLM Cc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC000160093556 728917391 /nfs/dbraw/zinc/91/73/91/728917391.db2.gz HOVICHXXSITQJU-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM N#Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)c(Cl)c2F)c1 ZINC000779830443 738487955 /nfs/dbraw/zinc/48/79/55/738487955.db2.gz SCKSMWYLQGKRSW-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM C[C@@H](CC(F)(F)F)[N-]C(=O)C(F)(F)C(=O)N[C@@H](C)CC(F)(F)F ZINC000865976128 731017792 /nfs/dbraw/zinc/01/77/92/731017792.db2.gz SHMBMQPQKCCQMP-WDSKDSINSA-N -1 2 358.229 2.536 20 30 FFEDLM CC(C)(C)c1[nH]n(Cc2cc(C(=O)[O-])ccc2[N+](=O)[O-])c(=O)c1CCC#N ZINC001590573555 990212721 /nfs/dbraw/zinc/21/27/21/990212721.db2.gz ZBTCWHFEWQJGBZ-UHFFFAOYSA-N -1 2 372.381 2.997 20 30 FFEDLM C[C@@H](Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)cc1)C(=O)[O-] ZINC000542732802 517706996 /nfs/dbraw/zinc/70/69/96/517706996.db2.gz GLVMHXYPYLYEOX-NSHDSACASA-N -1 2 362.382 2.761 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc([C@H](C)NC(=O)[O-])cc2)cc1C#N ZINC000829755524 604005594 /nfs/dbraw/zinc/00/55/94/604005594.db2.gz YCZUZOQDEWPDNE-VIFPVBQESA-N -1 2 372.406 2.962 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000485297294 514988187 /nfs/dbraw/zinc/98/81/87/514988187.db2.gz JCYRARHRJHGMIR-UHFFFAOYSA-N -1 2 364.354 2.595 20 30 FFEDLM C=CCOc1cccnc1C(=O)Nc1nc(-c2c(F)cccc2F)n[nH]1 ZINC000575129278 519516288 /nfs/dbraw/zinc/51/62/88/519516288.db2.gz ITPSJZWDSQUDGT-UHFFFAOYSA-N -1 2 357.320 2.962 20 30 FFEDLM N#C[C@H](C(=O)[C@@H]1CSCN1C(=O)[O-])c1nc2ccccc2n1C(F)F ZINC000831064876 604224916 /nfs/dbraw/zinc/22/49/16/604224916.db2.gz OBXDFSHUNCAIKA-KCJUWKMLSA-N -1 2 366.349 2.661 20 30 FFEDLM CC(C)c1csc([C@@H](C#N)C(=O)C[C@@H]2CSCCN2C(=O)[O-])n1 ZINC000824476978 605422990 /nfs/dbraw/zinc/42/29/90/605422990.db2.gz XKSUPLWBOUTFLE-MNOVXSKESA-N -1 2 353.469 2.928 20 30 FFEDLM C#CCOc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])sc1C ZINC000775298196 738081606 /nfs/dbraw/zinc/08/16/06/738081606.db2.gz LBHLYWQCYPQDNY-UHFFFAOYSA-N -1 2 351.405 2.568 20 30 FFEDLM C[C@@H]1C[NH+](Cc2ccc(C(=O)[C@H](C#N)c3ccncn3)cc2)C[C@@H](C)O1 ZINC000672586628 987496062 /nfs/dbraw/zinc/49/60/62/987496062.db2.gz YPKBMHXOURGPPF-IIDMSEBBSA-N -1 2 350.422 2.576 20 30 FFEDLM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1c(C#N)ccc(F)c1F ZINC001185918227 1003132126 /nfs/dbraw/zinc/13/21/26/1003132126.db2.gz MQMISQGGDDTSLD-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM C#CCCOc1ccc(C[N@H+]2CC[C@@H](C)[C@@H](NC(=O)C(F)(F)F)C2)cc1 ZINC000827850735 1018784814 /nfs/dbraw/zinc/78/48/14/1018784814.db2.gz QNJOXJPORGIBNV-PBHICJAKSA-N -1 2 368.399 2.978 20 30 FFEDLM CCCNc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000467747543 515101910 /nfs/dbraw/zinc/10/19/10/515101910.db2.gz UDQOETRTJLKLFK-UHFFFAOYSA-N -1 2 363.395 2.781 20 30 FFEDLM COc1ccc(C#N)cc1NS(=O)(=O)c1cc(C)cc(C(=O)[O-])c1F ZINC000512725393 516336548 /nfs/dbraw/zinc/33/65/48/516336548.db2.gz NDOMMCNOSIIETA-UHFFFAOYSA-N -1 2 364.354 2.513 20 30 FFEDLM C[N@H+]1Cc2ccccc2[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C1 ZINC000536023843 516597168 /nfs/dbraw/zinc/59/71/68/516597168.db2.gz ZLUNJQHPGTXENM-MRXNPFEDSA-N -1 2 361.854 2.677 20 30 FFEDLM C[C@H](C#N)Oc1ccccc1NS(=O)(=O)c1ccsc1C(=O)[O-] ZINC000833402366 605597976 /nfs/dbraw/zinc/59/79/76/605597976.db2.gz KKODMEWTSYXNFH-SECBINFHSA-N -1 2 352.393 2.538 20 30 FFEDLM CN(Cc1ccccc1NS(=O)(=O)c1ccc(C#N)cc1F)C(=O)[O-] ZINC000739717415 735057808 /nfs/dbraw/zinc/05/78/08/735057808.db2.gz YTZMMYDCHCDSAV-UHFFFAOYSA-N -1 2 363.370 2.608 20 30 FFEDLM CCc1cc(NC(=O)c2cc(S(=O)(=O)[O-])ccc2O)cc(CC)c1C#N ZINC001148926881 1001241916 /nfs/dbraw/zinc/24/19/16/1001241916.db2.gz ZCENJWBMVCOOPL-UHFFFAOYSA-N -1 2 374.418 2.888 20 30 FFEDLM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)ccc1C#N ZINC001195236297 1004913724 /nfs/dbraw/zinc/91/37/24/1004913724.db2.gz UHZCVPAUOLWIOY-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM COc1cc(/C=C\C(=O)c2cc([N+](=O)[O-])ccc2[O-])cc([N+](=O)[O-])c1O ZINC000759089593 1024460265 /nfs/dbraw/zinc/46/02/65/1024460265.db2.gz GZHRSCQAFMNTMS-RQOWECAXSA-N -1 2 360.278 2.819 20 30 FFEDLM N#Cc1ccc(C[N@@H+]2CCc3onc(COc4ccccn4)c3C2)c(O)c1 ZINC001233385544 1036584601 /nfs/dbraw/zinc/58/46/01/1036584601.db2.gz LRZHHYVPUKXGNC-UHFFFAOYSA-N -1 2 362.389 2.784 20 30 FFEDLM C[C@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1 ZINC000323438465 511829811 /nfs/dbraw/zinc/82/98/11/511829811.db2.gz RXGPOFJRKPQPTN-SNVBAGLBSA-N -1 2 350.421 2.999 20 30 FFEDLM N#Cc1ccc(C[N@H+]2CCCN(Cc3cc(O)ccc3[N+](=O)[O-])CC2)cc1 ZINC000506283077 515837708 /nfs/dbraw/zinc/83/77/08/515837708.db2.gz YCSQJGUSBAEYRR-UHFFFAOYSA-N -1 2 366.421 2.880 20 30 FFEDLM N#Cc1cc(F)c(S(=O)(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)c(F)c1 ZINC000575055072 519475448 /nfs/dbraw/zinc/47/54/48/519475448.db2.gz TZJSTRCWHXOBIU-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM C#CCN1CC[C@]2(CCC[N@H+]2Cc2cc(Cl)c(Cl)cc2O)C1=O ZINC001277829910 1036908507 /nfs/dbraw/zinc/90/85/07/1036908507.db2.gz KMJOEIVASFRTAT-QGZVFWFLSA-N -1 2 353.249 2.899 20 30 FFEDLM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1CC[C@H](c2ccco2)C1 ZINC001342533587 1051136979 /nfs/dbraw/zinc/13/69/79/1051136979.db2.gz VHSIYMJOFMSQGX-NSHDSACASA-N -1 2 359.821 2.880 20 30 FFEDLM Cc1cc(NS(=O)(=O)c2c(F)cc(C#N)cc2F)c(C(=O)[O-])cc1C ZINC000478691646 515926058 /nfs/dbraw/zinc/92/60/58/515926058.db2.gz DGVBLUWDLDODPW-UHFFFAOYSA-N -1 2 366.345 2.952 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC000737194122 600097671 /nfs/dbraw/zinc/09/76/71/600097671.db2.gz APRVWEQQQSDHKH-UHFFFAOYSA-N -1 2 364.354 2.595 20 30 FFEDLM N#CC(C(=O)c1cnc(NC(=O)[O-])cn1)c1nc(-c2ccncc2)cs1 ZINC000833962110 606012677 /nfs/dbraw/zinc/01/26/77/606012677.db2.gz XLVIGDZMFCZXFR-JTQLQIEISA-N -1 2 366.362 2.575 20 30 FFEDLM CC(C)C[N@H+](CCC#N)Cc1ccc(-c2nn[nH]n2)cc1OC(F)F ZINC000820087133 606498429 /nfs/dbraw/zinc/49/84/29/606498429.db2.gz LQWBCHOHTFODPP-UHFFFAOYSA-N -1 2 350.373 2.840 20 30 FFEDLM Cc1cc(C#N)cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)c1 ZINC001195244829 1004922518 /nfs/dbraw/zinc/92/25/18/1004922518.db2.gz MNZHEBFHUYJFNT-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cs1 ZINC001259214620 1039809608 /nfs/dbraw/zinc/80/96/08/1039809608.db2.gz ZDWTUJWMZVTFRN-UHFFFAOYSA-N -1 2 360.775 2.911 20 30 FFEDLM CC(C)Oc1ccc(C#N)cc1NS(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000511278729 515849673 /nfs/dbraw/zinc/84/96/73/515849673.db2.gz ZBAYRSGFADHYEK-UHFFFAOYSA-N -1 2 366.420 2.906 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc(F)c(NC(=O)[O-])c2)c(F)c1 ZINC000739130375 600544557 /nfs/dbraw/zinc/54/45/57/600544557.db2.gz SULMUBQRDPUBDD-UHFFFAOYSA-N -1 2 353.306 2.727 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2cccc3c2CCN3C(=O)[O-])c(F)c1 ZINC000831141719 604015081 /nfs/dbraw/zinc/01/50/81/604015081.db2.gz LLRIPJUUTBFKLE-UHFFFAOYSA-N -1 2 361.354 2.539 20 30 FFEDLM N#CC(C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2ccncc2)cs1 ZINC000831065519 604254861 /nfs/dbraw/zinc/25/48/61/604254861.db2.gz QZPDCSGCSOSJSY-GFCCVEGCSA-N -1 2 356.407 2.962 20 30 FFEDLM N#C[C@H](C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2ccncc2)cs1 ZINC000831065519 604254864 /nfs/dbraw/zinc/25/48/64/604254864.db2.gz QZPDCSGCSOSJSY-GFCCVEGCSA-N -1 2 356.407 2.962 20 30 FFEDLM Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C[NH2+][C@@H]1CCCN(O)C1=O ZINC000895166962 734970371 /nfs/dbraw/zinc/97/03/71/734970371.db2.gz VTLHBAIBHRLGGK-OAHLLOKOSA-N -1 2 366.824 2.502 20 30 FFEDLM 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C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N(C)CCOC(C)(C)C ZINC001343315117 1052156210 /nfs/dbraw/zinc/15/62/10/1052156210.db2.gz NMKSYJKFQQLNBM-UHFFFAOYSA-N -1 2 353.858 2.544 20 30 FFEDLM Cc1cc(C(=O)Nc2ccc(C3CC3)c(C#N)c2)[n-]c2nc(=O)[nH]c(=O)c1-2 ZINC001558118558 1075945318 /nfs/dbraw/zinc/94/53/18/1075945318.db2.gz NGPFCPOZBIHNLW-UHFFFAOYSA-N -1 2 361.361 2.746 20 30 FFEDLM Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N[C@@H](C)c1[nH+]ccn1C ZINC000595382220 520440394 /nfs/dbraw/zinc/44/03/94/520440394.db2.gz DHLDYDPYJPWEAM-NSHDSACASA-N -1 2 360.464 2.854 20 30 FFEDLM Cc1nc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)sc1SCC#N ZINC000738364647 600055736 /nfs/dbraw/zinc/05/57/36/600055736.db2.gz VJRIQROWUGHAGS-UHFFFAOYSA-N -1 2 369.449 2.566 20 30 FFEDLM N#C[C@H](C(=O)[C@@H]1CC[C@@H](NC(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000831064043 604240788 /nfs/dbraw/zinc/24/07/88/604240788.db2.gz BNWOXHOJZFYWPR-JHJVBQTASA-N -1 2 356.407 2.818 20 30 FFEDLM N#CC(C(=O)C[C@H]1CSCCN1C(=O)[O-])c1nc2ccccc2s1 ZINC000831066171 605346932 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512784907 /nfs/dbraw/zinc/78/49/07/512784907.db2.gz NRNAIEPRZORYQC-UHFFFAOYSA-N -1 2 369.331 2.833 20 30 FFEDLM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Br)cc(Cl)c1O ZINC000416957392 514066420 /nfs/dbraw/zinc/06/64/20/514066420.db2.gz NXRQFYUBOMRDAS-ZETCQYMHSA-N -1 2 353.625 2.852 20 30 FFEDLM Cc1ccc(NS(=O)(=O)c2c(F)cc(C#N)cc2F)c(C(=O)[O-])c1 ZINC000466349501 514617878 /nfs/dbraw/zinc/61/78/78/514617878.db2.gz HTYUPJUGXBEUDU-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM COc1ccc(-c2csc(C(C#N)C(=O)CSCC(=O)[O-])n2)cc1 ZINC000739876613 597106846 /nfs/dbraw/zinc/10/68/46/597106846.db2.gz CJYDDKQGUVUKFK-GFCCVEGCSA-N -1 2 362.432 2.813 20 30 FFEDLM C[C@@H](NC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)cc1 ZINC000825449386 603402340 /nfs/dbraw/zinc/40/23/40/603402340.db2.gz PKBMJRKUVGYFEC-SNVBAGLBSA-N -1 2 363.370 2.827 20 30 FFEDLM Cc1cc(C#N)c(=O)[nH]c1C(=O)N1C[C@H](CCC(=O)[O-])Cc2ccccc21 ZINC001594274073 957701433 /nfs/dbraw/zinc/70/14/33/957701433.db2.gz OWTFCKXCOFGQDW-CYBMUJFWSA-N -1 2 365.389 2.651 20 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358.155 2.951 20 30 FFEDLM Cc1cc(C(=O)[O-])c(F)c(S(=O)(=O)Nc2ccc(F)c(C#N)c2)c1 ZINC000156325254 509160684 /nfs/dbraw/zinc/16/06/84/509160684.db2.gz YXUGLYHXAXTZCL-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C(=O)[O-])c(F)c1 ZINC000548525519 517035740 /nfs/dbraw/zinc/03/57/40/517035740.db2.gz KJCIFUJSCJKVTJ-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)C[C@H](C(=O)[O-])c1ccccc1 ZINC001597056115 986540578 /nfs/dbraw/zinc/54/05/78/986540578.db2.gz RYODQLJRPDGTSC-HNNXBMFYSA-N -1 2 374.418 2.567 20 30 FFEDLM C=CCN1C[C@]2(CC[N@@H+](Cc3cc(Cl)c(Cl)cc3O)C2)OCC1=O ZINC001277829669 1036907252 /nfs/dbraw/zinc/90/72/52/1036907252.db2.gz GWWXGMIKZIICEE-QGZVFWFLSA-N -1 2 371.264 2.688 20 30 FFEDLM N#Cc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)c1 ZINC001259212478 1039804574 /nfs/dbraw/zinc/80/45/74/1039804574.db2.gz PCGKGWVXSIXWBK-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM CC(C)(C)c1nc(-c2nn[n-]n2)c(N=NCc2ccc(O)c(F)c2F)o1 ZINC001589238016 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FFEDLM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N1CCS[C@@H](CC)C1 ZINC001342533074 1051137107 /nfs/dbraw/zinc/13/71/07/1051137107.db2.gz JJFMXRUIVIOGES-JTQLQIEISA-N -1 2 353.883 2.625 20 30 FFEDLM N#Cc1ccc(C(=O)NC[C@H]2CSCC[N@@H+]2Cc2ccccc2)cc1O ZINC000430098934 513552167 /nfs/dbraw/zinc/55/21/67/513552167.db2.gz KUBNSUJYILGYAZ-SFHVURJKSA-N -1 2 367.474 2.611 20 30 FFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)ccc1Cl ZINC000739099262 600231615 /nfs/dbraw/zinc/23/16/15/600231615.db2.gz RRFRELLFXRQAMT-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM Cc1cc[nH]c2nc(C(C#N)C(=O)C[C@H](C)C3CCN(C(=O)[O-])CC3)nc1-2 ZINC000830611970 605083126 /nfs/dbraw/zinc/08/31/26/605083126.db2.gz RRPRUNWJJWFAMM-GXTWGEPZSA-N -1 2 369.425 2.859 20 30 FFEDLM COc1ccc(C(=O)/C=C\c2ccc([N+](=O)[O-])c(O)c2)cc1CC(=O)[O-] ZINC000748146168 962284893 /nfs/dbraw/zinc/28/48/93/962284893.db2.gz DXDSXWFUCGCIOO-UTCJRWHESA-N -1 2 357.318 2.832 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)N2CC[C@H](C(=O)[O-])c3ccccc32)cc1C#N ZINC001604958241 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FFEDLM C[C@@H](Sc1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1)C(=O)[O-] ZINC000504681043 515355954 /nfs/dbraw/zinc/35/59/54/515355954.db2.gz RPFLXZYJEXIVBR-SECBINFHSA-N -1 2 368.461 2.986 20 30 FFEDLM COc1cc(C(=O)[O-])c(F)cc1NS(=O)(=O)CC1(C#N)CCCCC1 ZINC000548593887 517072024 /nfs/dbraw/zinc/07/20/24/517072024.db2.gz VPPNKLYPSOIHFW-UHFFFAOYSA-N -1 2 370.402 2.748 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc3c(c2)CCN3C(=O)[O-])cc1C#N ZINC000740023419 602273676 /nfs/dbraw/zinc/27/36/76/602273676.db2.gz ZSHRUYNSARWTFZ-UHFFFAOYSA-N -1 2 370.390 2.674 20 30 FFEDLM N#Cc1cc(F)c(S(=O)(=O)Nc2cc(F)c(F)cc2C(=O)[O-])c(F)c1 ZINC000129752696 508762821 /nfs/dbraw/zinc/76/28/21/508762821.db2.gz ZJMRMDFOGCYYRD-UHFFFAOYSA-N -1 2 374.271 2.614 20 30 FFEDLM CC[C@H](C#N)S(=O)(=O)[N-]c1cc(Br)cc(Cl)c1O ZINC000416957390 514066859 /nfs/dbraw/zinc/06/68/59/514066859.db2.gz NXRQFYUBOMRDAS-SSDOTTSWSA-N -1 2 353.625 2.852 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000511723629 516012477 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C#CCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])c(C)cc2F)c1 ZINC000753781237 736094279 /nfs/dbraw/zinc/09/42/79/736094279.db2.gz XRVQTEPLCNTZFV-UHFFFAOYSA-N -1 2 363.366 2.645 20 30 FFEDLM C#CCO[N-]C(=O)C1=NN(c2c(Cl)cc(Cl)cc2Cl)CC1=O ZINC000812782487 741651437 /nfs/dbraw/zinc/65/14/37/741651437.db2.gz VELWSTQKPPUNQK-UHFFFAOYSA-N -1 2 360.584 2.833 20 30 FFEDLM CC(F)(F)CC[N-]C(=O)C(F)(F)C(F)(F)C(=O)NCCC(C)(F)F ZINC000833086978 745772167 /nfs/dbraw/zinc/77/21/67/745772167.db2.gz PZCQYMIRCUZOIH-UHFFFAOYSA-N -1 2 372.256 2.580 20 30 FFEDLM N#Cc1ccccc1C[N@H+]1CC[C@H](Oc2nc(=O)[nH]c3c2SCCC3)C1 ZINC001234905095 1037234071 /nfs/dbraw/zinc/23/40/71/1037234071.db2.gz AHHCYJGXFRXZRQ-HNNXBMFYSA-N -1 2 368.462 2.745 20 30 FFEDLM CC(C)CN(c1ccc(C#N)cc1)S(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000433525399 514509117 /nfs/dbraw/zinc/50/91/17/514509117.db2.gz OYMXAGOOZXDJJI-UHFFFAOYSA-N -1 2 374.418 2.813 20 30 FFEDLM C[C@H](Cc1ccc(NS(=O)(=O)c2ccc(C#N)cc2F)cc1)C(=O)[O-] ZINC000542732796 517706937 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20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc([C@@H]3C[C@H]3C(=O)[O-])cc2)cc1C#N ZINC001599804646 988234637 /nfs/dbraw/zinc/23/46/37/988234637.db2.gz MSQQOQHWZFFHEQ-QWHCGFSZSA-N -1 2 369.402 2.821 20 30 FFEDLM N#CCCCN1C[C@@]2(CC1=O)CCCC[N@H+]2Cc1ccc(F)c(F)c1O ZINC001276945241 1033712435 /nfs/dbraw/zinc/71/24/35/1033712435.db2.gz JKUZDBCLWQZYPS-IBGZPJMESA-N -1 2 363.408 2.931 20 30 FFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)ccc1F ZINC001259219082 1039810006 /nfs/dbraw/zinc/81/00/06/1039810006.db2.gz QQBHFPLIAWNKGS-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM N#Cc1ccc(C(=O)NCCc2nnc(-c3ccc(Cl)cc3)[nH]2)cc1O ZINC001568827529 1077113640 /nfs/dbraw/zinc/11/36/40/1077113640.db2.gz NOFYJNNWKZMNFK-UHFFFAOYSA-N -1 2 367.796 2.675 20 30 FFEDLM N#C[C@H](C(=O)C1CCN(C(=O)[O-])CC1)c1nc(-c2ccncc2)cs1 ZINC000738420045 603169676 /nfs/dbraw/zinc/16/96/76/603169676.db2.gz XPTOPPOHGAPOLQ-CYBMUJFWSA-N -1 2 356.407 2.771 20 30 FFEDLM N#CC(C(=O)C[C@@H]1CSCCN1C(=O)[O-])c1nc2ccccc2s1 ZINC000831066158 605347258 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30 FFEDLM CC(C)c1sc(NS(=O)(=O)c2ccc(CC#N)cc2)nc1C(=O)[O-] ZINC001592117248 976920231 /nfs/dbraw/zinc/92/02/31/976920231.db2.gz PGFMCHKWWQIGKQ-UHFFFAOYSA-N -1 2 365.436 2.832 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2cccc([C@@H](C)C(=O)[O-])c2)cc1C#N ZINC001599805458 988248169 /nfs/dbraw/zinc/24/81/69/988248169.db2.gz WOMLAALOQVPZIY-SECBINFHSA-N -1 2 357.391 2.821 20 30 FFEDLM N#Cc1c(F)ccc(F)c1NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC001188322916 1006513522 /nfs/dbraw/zinc/51/35/22/1006513522.db2.gz JVOQAPUOKPJJTA-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM C#CCN1CC[C@@]2(CCC[N@H+]2Cc2cc(Cl)c(Cl)cc2O)C1=O ZINC001277829906 1036908113 /nfs/dbraw/zinc/90/81/13/1036908113.db2.gz KMJOEIVASFRTAT-KRWDZBQOSA-N -1 2 353.249 2.899 20 30 FFEDLM COc1ccc(C[N@@H+]2CCCN(C(=O)c3ccc(C#N)c(O)c3)CC2)cc1 ZINC000190044664 509904763 /nfs/dbraw/zinc/90/47/63/509904763.db2.gz LYEDVLAOFANYPT-UHFFFAOYSA-N -1 2 365.433 2.621 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000438814397 514446611 /nfs/dbraw/zinc/44/66/11/514446611.db2.gz WTSZTYRZKBYNIG-UHFFFAOYSA-N -1 2 364.354 2.595 20 30 FFEDLM CCNc1ccc(C#N)cc1NS(=O)(=O)c1c(C)oc(C)c1C(=O)[O-] ZINC000829808989 602308122 /nfs/dbraw/zinc/30/81/22/602308122.db2.gz MPOLFFKKGIDHMC-UHFFFAOYSA-N -1 2 363.395 2.699 20 30 FFEDLM N#C[C@H](C(=O)[C@H]1CC[C@@H](NC(=O)[O-])C1)c1nc(-c2ccncc2)cs1 ZINC000831064045 604241004 /nfs/dbraw/zinc/24/10/04/604241004.db2.gz BNWOXHOJZFYWPR-YNEHKIRRSA-N -1 2 356.407 2.818 20 30 FFEDLM Cc1c(C#N)cccc1NS(=O)(=O)c1cc(C(=O)[O-])c(F)cc1F ZINC000832849961 604399271 /nfs/dbraw/zinc/39/92/71/604399271.db2.gz VDBAZFRHRYGFAX-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM Cc1cc[nH]c2nc(C(C#N)C(=O)C[C@@H](C)C3CCN(C(=O)[O-])CC3)nc1-2 ZINC000830611972 605083285 /nfs/dbraw/zinc/08/32/85/605083285.db2.gz RRPRUNWJJWFAMM-OCCSQVGLSA-N -1 2 369.425 2.859 20 30 FFEDLM C[C@@H]1C[N@H+](Cc2ccc(C(=O)[C@@H](C#N)c3ccncn3)cc2)C[C@H](C)O1 ZINC000672586627 987495916 /nfs/dbraw/zinc/49/59/16/987495916.db2.gz YPKBMHXOURGPPF-DAYGRLMNSA-N -1 2 350.422 2.576 20 30 FFEDLM N#Cc1oc2ccccc2c1NC(=O)c1cc(S(=O)(=O)[O-])ccc1O ZINC001148915548 1001234465 /nfs/dbraw/zinc/23/44/65/1001234465.db2.gz SOCOFQSDVIYIKU-UHFFFAOYSA-N -1 2 358.331 2.509 20 30 FFEDLM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1c(F)ccc(F)c1C#N ZINC001185919234 1003132461 /nfs/dbraw/zinc/13/24/61/1003132461.db2.gz WSFGGANPDMAZKI-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM N#Cc1c(F)ccc(F)c1NS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC001192145236 1004079171 /nfs/dbraw/zinc/07/91/71/1004079171.db2.gz DAJSZIOUVNKCCH-UHFFFAOYSA-N -1 2 366.345 2.654 20 30 FFEDLM Cc1cccc2[nH]c([C@H](C#N)C(=O)c3cn(CC(=O)C(C)(C)C)nn3)nc21 ZINC000432296150 514151410 /nfs/dbraw/zinc/15/14/10/514151410.db2.gz JXYKSVYTBZUYOS-GFCCVEGCSA-N -1 2 364.409 2.568 20 30 FFEDLM C=CCOc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1 ZINC000438796691 514443134 /nfs/dbraw/zinc/44/31/34/514443134.db2.gz NGGYDCUCAHLIGN-UHFFFAOYSA-N -1 2 351.355 2.890 20 30 FFEDLM CCOc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1cccc(C#N)c1 ZINC000462102065 514884536 /nfs/dbraw/zinc/88/45/36/514884536.db2.gz NPAZRMCIFRSMTI-UHFFFAOYSA-N -1 2 364.354 2.595 20 30 FFEDLM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(Cl)c1O ZINC000555530001 569966257 /nfs/dbraw/zinc/96/62/57/569966257.db2.gz ITVQWROWTAUOFW-UHFFFAOYSA-N -1 2 366.826 2.762 20 30 FFEDLM N#CC(C(=O)CCOC1CN(C(=O)[O-])C1)c1nc(-c2ccccc2)cs1 ZINC000833960222 606110422 /nfs/dbraw/zinc/11/04/22/606110422.db2.gz HGTVWYDIRTUCRI-CQSZACIVSA-N -1 2 371.418 2.755 20 30 FFEDLM N#C[C@H](C(=O)CCOC1CN(C(=O)[O-])C1)c1nc(-c2ccccc2)cs1 ZINC000833960222 606110424 /nfs/dbraw/zinc/11/04/24/606110424.db2.gz HGTVWYDIRTUCRI-CQSZACIVSA-N -1 2 371.418 2.755 20 30 FFEDLM CNc1ccc(C#N)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1F ZINC000795361034 740009990 /nfs/dbraw/zinc/00/99/90/740009990.db2.gz GXAWIFQGMGWXTE-UHFFFAOYSA-N -1 2 363.370 2.547 20 30 FFEDLM CCOc1ccc(S(=O)(=O)Nc2ccc(C#N)s2)cc1C(=O)[O-] ZINC001192614606 1004216853 /nfs/dbraw/zinc/21/68/53/1004216853.db2.gz IMSRENJOPIXYEC-UHFFFAOYSA-N -1 2 352.393 2.517 20 30 FFEDLM N#Cc1c(F)cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)cc1F ZINC001195237753 1004930703 /nfs/dbraw/zinc/93/07/03/1004930703.db2.gz ICADWZUFFUPPAQ-UHFFFAOYSA-N -1 2 374.271 2.614 20 30 FFEDLM Cc1cccc(NS(=O)(=O)c2c(F)cc(C#N)cc2F)c1C(=O)[O-] ZINC000130022450 508788297 /nfs/dbraw/zinc/78/82/97/508788297.db2.gz PTAZMPDNEOPYKM-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM C[C@@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1 ZINC000323438464 511830294 /nfs/dbraw/zinc/83/02/94/511830294.db2.gz RXGPOFJRKPQPTN-JTQLQIEISA-N -1 2 350.421 2.999 20 30 FFEDLM C[C@H](Cc1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1)C(=O)[O-] ZINC000435482963 513602134 /nfs/dbraw/zinc/60/21/34/513602134.db2.gz PGULDUTZAYWXSR-SNVBAGLBSA-N -1 2 350.421 2.684 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccccc2CCCC(=O)[O-])c(F)c1 ZINC000542860088 517784945 /nfs/dbraw/zinc/78/49/45/517784945.db2.gz CDCCWTPXCRWYGF-UHFFFAOYSA-N -1 2 362.382 2.905 20 30 FFEDLM N#CC(C(=O)C[C@@H]1CSCCN1C(=O)[O-])c1nc2ccccc2s1 ZINC000831066163 605347089 /nfs/dbraw/zinc/34/70/89/605347089.db2.gz VFIJQDPVQBCBBG-MNOVXSKESA-N -1 2 361.448 2.958 20 30 FFEDLM N#C[C@@H](C(=O)C[C@@H]1CSCCN1C(=O)[O-])c1nc2ccccc2s1 ZINC000831066163 605347098 /nfs/dbraw/zinc/34/70/98/605347098.db2.gz VFIJQDPVQBCBBG-MNOVXSKESA-N -1 2 361.448 2.958 20 30 FFEDLM N#Cc1cc(NC(=O)c2cc(O)c(Br)c(O)c2)c([O-])cc1F ZINC001148988339 1001248424 /nfs/dbraw/zinc/24/84/24/1001248424.db2.gz QMYJTRRPLULYRL-UHFFFAOYSA-N -1 2 367.130 2.829 20 30 FFEDLM C[C@H](CC#N)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1CCc1ccccc1 ZINC001357969006 1056082610 /nfs/dbraw/zinc/08/26/10/1056082610.db2.gz CLOVDUKTZYDICV-GFCCVEGCSA-N -1 2 370.848 2.698 20 30 FFEDLM CC[C@@H](C#N)S(=O)(=O)[N-]c1cc(Cl)cc(Br)c1O ZINC000416944040 514060303 /nfs/dbraw/zinc/06/03/03/514060303.db2.gz CTVKEOQDVLEIQA-ZETCQYMHSA-N -1 2 353.625 2.852 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2cc3c(cc2C(=O)[O-])CCCC3)s1 ZINC000509376632 515146985 /nfs/dbraw/zinc/14/69/85/515146985.db2.gz SNWAMGPPOYENNS-UHFFFAOYSA-N -1 2 362.432 2.998 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C(=O)[O-])c(F)c1 ZINC000524147136 516653969 /nfs/dbraw/zinc/65/39/69/516653969.db2.gz UTBPZIPUROALGH-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM Cc1nc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2)sc1SCC#N ZINC000738363574 600055904 /nfs/dbraw/zinc/05/59/04/600055904.db2.gz LICWEXNYBAOTJS-UHFFFAOYSA-N -1 2 369.449 2.566 20 30 FFEDLM N#CC(C(=O)C1CN(C(=O)[O-])C1)c1nc(-c2c(F)cccc2F)cs1 ZINC000833960358 605586358 /nfs/dbraw/zinc/58/63/58/605586358.db2.gz IKDXALPXKZZYEH-VIFPVBQESA-N -1 2 363.345 2.874 20 30 FFEDLM C=C(C)Cn1c(-c2n[nH]c(Cl)n2)nnc1N(C)Cc1ccccc1O ZINC001122489930 1023300817 /nfs/dbraw/zinc/30/08/17/1023300817.db2.gz BUSLWLHENIUHMU-UHFFFAOYSA-N -1 2 359.821 2.635 20 30 FFEDLM C=CCCC[C@H](NC(=O)c1cc(Br)c(F)cc1O)C(=O)[O-] ZINC001588793198 1080198911 /nfs/dbraw/zinc/19/89/11/1080198911.db2.gz UCZGXQOTMRYTBM-NSHDSACASA-N -1 2 360.179 2.833 20 30 FFEDLM C=CCCCS(=O)(=O)N[C@H](c1ccc(C(=O)[O-])cc1)C(F)(F)F ZINC000582663764 518864106 /nfs/dbraw/zinc/86/41/06/518864106.db2.gz FEEDWLSEXCSZNT-GFCCVEGCSA-N -1 2 351.346 2.874 20 30 FFEDLM CC(C)c1csc([C@H](C#N)C(=O)C[C@@H]2CSCCN2C(=O)[O-])n1 ZINC000824476977 605423253 /nfs/dbraw/zinc/42/32/53/605423253.db2.gz XKSUPLWBOUTFLE-GHMZBOCLSA-N -1 2 353.469 2.928 20 30 FFEDLM CCc1cc(C(=O)[O-])ccc1NC(=O)c1cc(C#N)c(SC)[nH]c1=O ZINC001597464415 987897537 /nfs/dbraw/zinc/89/75/37/987897537.db2.gz KEYMGTLSMDWVTR-UHFFFAOYSA-N -1 2 357.391 2.894 20 30 FFEDLM CCc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C#N)c(Cl)c1 ZINC001597785564 989305389 /nfs/dbraw/zinc/30/53/89/989305389.db2.gz LWKNPFMXOJWOMI-UHFFFAOYSA-N -1 2 354.771 2.866 20 30 FFEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)s1 ZINC001193975680 1004623191 /nfs/dbraw/zinc/62/31/91/1004623191.db2.gz ZHAOMIGCPPVEEC-UHFFFAOYSA-N -1 2 360.775 2.911 20 30 FFEDLM C=CCCc1ccc(S(=O)(=O)Nc2nc(CC(=O)[O-])cs2)cc1 ZINC001588814654 1080206045 /nfs/dbraw/zinc/20/60/45/1080206045.db2.gz KDYPTQWXFCRNOU-UHFFFAOYSA-N -1 2 352.437 2.690 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(C(C)(C)C(=O)[O-])cc2)cc1C#N ZINC000832770747 600776080 /nfs/dbraw/zinc/77/60/80/600776080.db2.gz DPRFUMAWPNMJEU-UHFFFAOYSA-N -1 2 371.418 2.995 20 30 FFEDLM C[C@H](CC(F)(F)F)[N-]C(=O)C(F)(F)C(=O)N[C@H](C)CC(F)(F)F ZINC000865976127 731017765 /nfs/dbraw/zinc/01/77/65/731017765.db2.gz SHMBMQPQKCCQMP-PHDIDXHHSA-N -1 2 358.229 2.536 20 30 FFEDLM N#Cc1c(F)cccc1S(=O)(=O)Nc1ccc2c(C(=O)[O-])c[nH]c2c1 ZINC000739668863 735055740 /nfs/dbraw/zinc/05/57/40/735055740.db2.gz VLLQYCOFDRHCLW-UHFFFAOYSA-N -1 2 359.338 2.678 20 30 FFEDLM CC(C)c1nc(NS(=O)(=O)c2cccc(C#N)c2)sc1C(=O)[O-] ZINC001592030507 976736531 /nfs/dbraw/zinc/73/65/31/976736531.db2.gz RAFJYHSPHUJXQH-UHFFFAOYSA-N -1 2 351.409 2.637 20 30 FFEDLM CCc1cc(C(=O)[O-])c(NC(=O)c2cc(C#N)c(SC)[nH]c2=O)s1 ZINC001597443282 987808890 /nfs/dbraw/zinc/80/88/90/987808890.db2.gz LWTQXTCBSQEFPB-UHFFFAOYSA-N -1 2 363.420 2.955 20 30 FFEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c2cccnc12 ZINC001260216406 1040468839 /nfs/dbraw/zinc/46/88/39/1040468839.db2.gz HIMYWCTYNSKOFB-UHFFFAOYSA-N -1 2 371.349 2.745 20 30 FFEDLM N#C[C@@H](C(=O)[C@@H]1CSCN1C(=O)[O-])c1nc2ccccc2n1C(F)F ZINC000831064878 604224889 /nfs/dbraw/zinc/22/48/89/604224889.db2.gz OBXDFSHUNCAIKA-KWQFWETISA-N -1 2 366.349 2.661 20 30 FFEDLM CC(C)c1nc(-c2nn[n-]n2)c(N=NC(C)c2cc(F)cc(F)c2O)o1 ZINC000819783239 606856181 /nfs/dbraw/zinc/85/61/81/606856181.db2.gz TXCVGNYMUDYUFU-UHFFFAOYSA-N -1 2 363.328 2.798 20 30 FFEDLM Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C[NH2+][C@H]1CCCN(O)C1=O ZINC000895166961 734970587 /nfs/dbraw/zinc/97/05/87/734970587.db2.gz VTLHBAIBHRLGGK-HNNXBMFYSA-N -1 2 366.824 2.502 20 30 FFEDLM C#CCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000775298466 738081892 /nfs/dbraw/zinc/08/18/92/738081892.db2.gz TWPPBWWKSYMTQN-UHFFFAOYSA-N -1 2 365.794 2.851 20 30 FFEDLM CC(C)c1sc(NS(=O)(=O)c2ccc(C#N)cc2)nc1C(=O)[O-] ZINC001592116635 976915777 /nfs/dbraw/zinc/91/57/77/976915777.db2.gz CVBCWPNGCZZMFS-UHFFFAOYSA-N -1 2 351.409 2.637 20 30 FFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)ccc1O ZINC001259220996 1039812938 /nfs/dbraw/zinc/81/29/38/1039812938.db2.gz XIGAIYOJSUVSJS-UHFFFAOYSA-N -1 2 370.745 2.555 20 30 FFEDLM Cc1c2cc(C#N)ccc2sc1S(=O)(=O)N[C@H](C)c1[nH+]ccn1C ZINC000595382218 520440838 /nfs/dbraw/zinc/44/08/38/520440838.db2.gz DHLDYDPYJPWEAM-LLVKDONJSA-N -1 2 360.464 2.854 20 30 FFEDLM CCC(CC)(CNC(=O)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)F ZINC000749390010 735719708 /nfs/dbraw/zinc/71/97/08/735719708.db2.gz LILAIDVERITWAZ-UHFFFAOYSA-N -1 2 372.256 2.578 20 30 FFEDLM CC(C)(C)c1nc(NS(=O)(=O)c2ccc(C#N)cc2)sc1C(=O)[O-] ZINC001590545943 990186485 /nfs/dbraw/zinc/18/64/85/990186485.db2.gz WTVICFDYJGHRAJ-UHFFFAOYSA-N -1 2 365.436 2.811 20 30 FFEDLM CC(C)[N@@H+](C)Cc1cnc2n1CCN(C(=O)c1cccc(C#N)c1O)[C@H]2C ZINC001193643742 1004532821 /nfs/dbraw/zinc/53/28/21/1004532821.db2.gz BWKQTWYTWOXCDH-AWEZNQCLSA-N -1 2 367.453 2.518 20 30 FFEDLM Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cnc1C#N ZINC001193974120 1004622751 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373.312 2.713 20 30 FFEDLM C#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2Cl)cn1 ZINC001192408893 1004163991 /nfs/dbraw/zinc/16/39/91/1004163991.db2.gz AIBFKFNJOWCVEM-UHFFFAOYSA-N -1 2 371.201 2.869 20 30 FFEDLM Cc1c(NS(=O)(=O)c2c(F)cc(C#N)cc2F)cccc1C(=O)[O-] ZINC000129905415 508778512 /nfs/dbraw/zinc/77/85/12/508778512.db2.gz UUSPOXGTGFEZBU-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM C[C@H](Sc1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1)C(=O)[O-] ZINC000504681044 515355558 /nfs/dbraw/zinc/35/55/58/515355558.db2.gz RPFLXZYJEXIVBR-VIFPVBQESA-N -1 2 368.461 2.986 20 30 FFEDLM CCOC(=O)c1csc([C@H](C#N)C(=O)CCc2ccc(C(=O)[O-])cc2)n1 ZINC000737155554 600100651 /nfs/dbraw/zinc/10/06/51/600100651.db2.gz YXSNCAXMFUMTOT-CYBMUJFWSA-N -1 2 372.402 2.827 20 30 FFEDLM CC(C)c1csc(C(C#N)C(=O)CN(C[C@H]2CCCO2)C(=O)[O-])n1 ZINC000824475928 603440414 /nfs/dbraw/zinc/44/04/14/603440414.db2.gz CSWLZPINCIYGQP-VXGBXAGGSA-N -1 2 351.428 2.602 20 30 FFEDLM O=C1C=COC2(CC[NH+](Cc3cccc(O)c3Br)CC2)C1 ZINC000897599720 735253348 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30 FFEDLM C#CCOc1ccccc1NS(=O)(=O)c1c(C)csc1C(=O)[O-] ZINC001588505013 1080062571 /nfs/dbraw/zinc/06/25/71/1080062571.db2.gz RQIREDMQDBDLMJ-UHFFFAOYSA-N -1 2 351.405 2.568 20 30 FFEDLM CC(C)(C#N)c1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)cc1 ZINC000433530842 514509603 /nfs/dbraw/zinc/50/96/03/514509603.db2.gz RYRVXGLWVZVTOX-UHFFFAOYSA-N -1 2 360.391 2.692 20 30 FFEDLM N#Cc1cccc(S(=O)(=O)Nc2nc(-c3c[nH]c(C(=O)[O-])c3)cs2)c1 ZINC000739140738 600055293 /nfs/dbraw/zinc/05/52/93/600055293.db2.gz ZYHHDEBERSPRSQ-UHFFFAOYSA-N -1 2 374.403 2.509 20 30 FFEDLM N#Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCN3C(=O)[O-])c(F)c1 ZINC000740321567 603010746 /nfs/dbraw/zinc/01/07/46/603010746.db2.gz OPHIZLHQJAGUAF-UHFFFAOYSA-N -1 2 361.354 2.539 20 30 FFEDLM CC(C)c1csc(C(C#N)C(=O)CN(C[C@@H]2CCCO2)C(=O)[O-])n1 ZINC000824475927 603440126 /nfs/dbraw/zinc/44/01/26/603440126.db2.gz CSWLZPINCIYGQP-RYUDHWBXSA-N -1 2 351.428 2.602 20 30 FFEDLM Cc1cc[nH]c2nc(C(C#N)C(=O)C[C@@H](C)C3CCN(C(=O)[O-])CC3)nc1-2 ZINC000830611973 605083171 /nfs/dbraw/zinc/08/31/71/605083171.db2.gz RRPRUNWJJWFAMM-TZMCWYRMSA-N -1 2 369.425 2.859 20 30 FFEDLM C=CCCC(=O)N(CC[N@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F)C(C)C ZINC001573328754 947413963 /nfs/dbraw/zinc/41/39/63/947413963.db2.gz BTLVQJIMDORXIO-UHFFFAOYSA-N -1 2 374.464 2.641 20 30 FFEDLM C=CCCC(=O)N(CC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1F)C(C)C ZINC001573328754 947413969 /nfs/dbraw/zinc/41/39/69/947413969.db2.gz BTLVQJIMDORXIO-UHFFFAOYSA-N -1 2 374.464 2.641 20 30 FFEDLM CCN(C(=O)c1cc(C#N)c(SC)[nH]c1=O)c1ccccc1C(=O)[O-] ZINC001596160569 983523892 /nfs/dbraw/zinc/52/38/92/983523892.db2.gz DRRJKQNREZYZFO-UHFFFAOYSA-N -1 2 357.391 2.746 20 30 FFEDLM N#CCCCN1CC[C@@]2(CC[N@@H+](Cc3cc(Cl)c(O)cc3F)C2)C1=O ZINC001277057457 1034327899 /nfs/dbraw/zinc/32/78/99/1034327899.db2.gz QVSXGFAUNIWJBT-GOSISDBHSA-N -1 2 365.836 2.913 20 30 FFEDLM N#CCCCOc1cccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)c1 ZINC000324515712 511837746 /nfs/dbraw/zinc/83/77/46/511837746.db2.gz VMVUKNRXMLMZNQ-UHFFFAOYSA-N -1 2 366.420 2.930 20 30 FFEDLM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccc(C#N)s1 ZINC000435482113 513601037 /nfs/dbraw/zinc/60/10/37/513601037.db2.gz VHDXXBZMDFAOJK-UHFFFAOYSA-N -1 2 354.434 2.841 20 30 FFEDLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C#N)ccc1OC(F)F ZINC000467754979 515105884 /nfs/dbraw/zinc/10/58/84/515105884.db2.gz QOHGCKWUVLVTLY-UHFFFAOYSA-N -1 2 372.305 2.560 20 30 FFEDLM COc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1cccc(Cl)c1C#N ZINC000578710733 518335247 /nfs/dbraw/zinc/33/52/47/518335247.db2.gz XGRPYEIATDGEQR-UHFFFAOYSA-N -1 2 366.782 2.719 20 30 FFEDLM CCOc1ccc(C#N)cc1NS(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC000830059782 601859910 /nfs/dbraw/zinc/85/99/10/601859910.db2.gz OVPDWPDNYKUJHM-UHFFFAOYSA-N -1 2 364.354 2.595 20 30 FFEDLM COc1ccc(C#N)c(S(=O)(=O)Nc2cc([O-])c(Cl)cc2F)c1 ZINC001193680278 1004548842 /nfs/dbraw/zinc/54/88/42/1004548842.db2.gz GIXPGVKSUIYQLE-UHFFFAOYSA-N -1 2 356.762 2.866 20 30 FFEDLM N#Cc1cccc(Cl)c1NS(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC001260214938 1040466938 /nfs/dbraw/zinc/46/69/38/1040466938.db2.gz BOMCNLDZSXKIAF-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM Cc1ccc(NS(=O)(=O)c2c(F)cc(C#N)cc2F)cc1C(=O)[O-] ZINC000130127907 508797398 /nfs/dbraw/zinc/79/73/98/508797398.db2.gz KSUDLNZMADNBQO-UHFFFAOYSA-N -1 2 352.318 2.644 20 30 FFEDLM COc1cc(C#N)ccc1S(=O)(=O)Nc1sc(C)c(C)c1C(=O)[O-] ZINC001599349845 998074003 /nfs/dbraw/zinc/07/40/03/998074003.db2.gz FQMGQZBRPWHBPB-UHFFFAOYSA-N -1 2 366.420 2.744 20 30 FFEDLM C[C@H](CC#N)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1Cc1cccs1 ZINC001518609478 1058440930 /nfs/dbraw/zinc/44/09/30/1058440930.db2.gz YTRIDHBCSVMKBL-SECBINFHSA-N -1 2 362.850 2.565 20 30 FFEDLM CCNc1ccc(C#N)cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000469046689 515644752 /nfs/dbraw/zinc/64/47/52/515644752.db2.gz UHCOGXYFQPXTCL-UHFFFAOYSA-N -1 2 363.370 2.628 20 30 FFEDLM C=CCN1C(=O)C[C@@]2(CCC[N@@H+](Cc3cc(Cl)c(O)cc3F)C2)C1=O ZINC001277057509 1034327743 /nfs/dbraw/zinc/32/77/43/1034327743.db2.gz SPUNJQSVNRQEER-GOSISDBHSA-N -1 2 366.820 2.712 20 30 FFEDLM Cc1ccnc2[nH]c([C@@H](C#N)C(=O)Cn3cc(C(=O)[O-])c4ccccc43)nc21 ZINC000832984696 601143027 /nfs/dbraw/zinc/14/30/27/601143027.db2.gz YANPPSZVMYENCL-ZDUSSCGKSA-N -1 2 373.372 2.796 20 30 FFEDLM N#CC(C(=O)CCOC1CN(C(=O)[O-])C1)c1nc(-c2ccccc2)cs1 ZINC000833960220 606110552 /nfs/dbraw/zinc/11/05/52/606110552.db2.gz HGTVWYDIRTUCRI-AWEZNQCLSA-N -1 2 371.418 2.755 20 30 FFEDLM N#C[C@@H](C(=O)CCOC1CN(C(=O)[O-])C1)c1nc(-c2ccccc2)cs1 ZINC000833960220 606110555 /nfs/dbraw/zinc/11/05/55/606110555.db2.gz HGTVWYDIRTUCRI-AWEZNQCLSA-N -1 2 371.418 2.755 20 30 FFEDLM C#CCOc1ccc(NS(=O)(=O)c2cc(C)c(C(=O)[O-])s2)cc1 ZINC000730996723 734661982 /nfs/dbraw/zinc/66/19/82/734661982.db2.gz ZJTOZAHJPPRMEB-UHFFFAOYSA-N -1 2 351.405 2.568 20 30 FFEDLM C#CCN1C[C@@]2(CC1=O)CCCC[N@H+]2Cc1c(O)ccc(F)c1Cl ZINC001278023047 1038329838 /nfs/dbraw/zinc/32/98/38/1038329838.db2.gz IFEHEHOHVGVXJC-SFHVURJKSA-N -1 2 350.821 2.775 20 30 FFEDLM C[N@H+]1Cc2ccccc2[C@@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)C1 ZINC000536023842 516596102 /nfs/dbraw/zinc/59/61/02/516596102.db2.gz ZLUNJQHPGTXENM-INIZCTEOSA-N -1 2 361.854 2.677 20 30 FFEDLM COc1ccc([C@H](CC(=O)[O-])/N=C\c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000737951490 600494840 /nfs/dbraw/zinc/49/48/40/600494840.db2.gz VUZOEZGZUTYLHJ-VAODSVERSA-N -1 2 374.349 2.953 20 30 FFEDLM CN(Cc1cccc(NS(=O)(=O)c2ccc(C#N)cc2F)c1)C(=O)[O-] ZINC000739712764 735057529 /nfs/dbraw/zinc/05/75/29/735057529.db2.gz LHUITXNIMVOFSU-UHFFFAOYSA-N -1 2 363.370 2.608 20 30 FFEDLM CC(C)c1sc(NS(=O)(=O)c2cccc(C#N)c2)nc1C(=O)[O-] ZINC001592116917 976917766 /nfs/dbraw/zinc/91/77/66/976917766.db2.gz IRGRIEJMNGRUFK-UHFFFAOYSA-N -1 2 351.409 2.637 20 30 FFEDLM C#CCN1C[C@]2(CC1=O)CCCC[N@H+]2Cc1c(O)ccc(F)c1Cl ZINC001278023046 1038331436 /nfs/dbraw/zinc/33/14/36/1038331436.db2.gz IFEHEHOHVGVXJC-GOSISDBHSA-N -1 2 350.821 2.775 20 30 FFEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(Cl)cc2F)cc1 ZINC001259212567 1039805498 /nfs/dbraw/zinc/80/54/98/1039805498.db2.gz SQIWXWOTLDVFBY-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM N#C[C@H]1CCCN(c2nnc(-c3n[nH]c(Cl)n3)n2Cc2ccccc2)C1 ZINC001342189997 1050781888 /nfs/dbraw/zinc/78/18/88/1050781888.db2.gz PGRYIXSLZRKDBF-CYBMUJFWSA-N -1 2 368.832 2.505 20 30 FFEDLM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2ccc(C#N)s2)cc1 ZINC000323462063 511830746 /nfs/dbraw/zinc/83/07/46/511830746.db2.gz WKTUROBQCHJATQ-UHFFFAOYSA-N -1 2 350.421 2.783 20 30 FFEDLM N#CC(C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2ccncc2)cs1 ZINC000831065520 604254883 /nfs/dbraw/zinc/25/48/83/604254883.db2.gz QZPDCSGCSOSJSY-LBPRGKRZSA-N -1 2 356.407 2.962 20 30 FFEDLM N#C[C@@H](C(=O)CC1(NC(=O)[O-])CCC1)c1nc(-c2ccncc2)cs1 ZINC000831065520 604254884 /nfs/dbraw/zinc/25/48/84/604254884.db2.gz QZPDCSGCSOSJSY-LBPRGKRZSA-N -1 2 356.407 2.962 20 30 FFEDLM Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1O[C@@H](C)C#N ZINC000779849563 738490181 /nfs/dbraw/zinc/49/01/81/738490181.db2.gz WHNHMEWCJLABGR-VIFPVBQESA-N -1 2 366.420 2.846 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)N2CCCc3cc(C(=O)[O-])ccc32)cc1C#N ZINC001604958361 972538842 /nfs/dbraw/zinc/53/88/42/972538842.db2.gz MIWQHIOCYXCFJY-UHFFFAOYSA-N -1 2 369.402 2.672 20 30 FFEDLM N#Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cs1 ZINC001193975380 1004623534 /nfs/dbraw/zinc/62/35/34/1004623534.db2.gz VKKBAHXFNVGXAC-UHFFFAOYSA-N -1 2 360.775 2.911 20 30 FFEDLM N#Cc1ccc(F)c(F)c1NS(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC001188323359 1006513222 /nfs/dbraw/zinc/51/32/22/1006513222.db2.gz OKUIXWOLMQYOJT-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM COc1cc(/C=C/C(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc([N+](=O)[O-])c1O ZINC000749591198 1021011383 /nfs/dbraw/zinc/01/13/83/1021011383.db2.gz RRCUBTLGMLAEPP-DUXPYHPUSA-N -1 2 360.278 2.819 20 30 FFEDLM Cc1ccc(F)c(N2CC(=O)C(C(=O)[N-]Oc3cccc(C#N)c3)=N2)c1 ZINC001557921498 1075912671 /nfs/dbraw/zinc/91/26/71/1075912671.db2.gz YZCKPFWHFOOOIQ-UHFFFAOYSA-N -1 2 352.325 2.621 20 30 FFEDLM CC(C)(C(=O)[O-])c1ccc(NS(=O)(=O)c2ccsc2C#N)cc1 ZINC001589641576 1080647284 /nfs/dbraw/zinc/64/72/84/1080647284.db2.gz YTCOAJRTVYTTKY-UHFFFAOYSA-N -1 2 350.421 2.783 20 30 FFEDLM Cc1cccc2[nH]c([C@@H](C#N)C(=O)c3cn(CC(=O)C(C)(C)C)nn3)nc21 ZINC000432296152 514151803 /nfs/dbraw/zinc/15/18/03/514151803.db2.gz JXYKSVYTBZUYOS-LBPRGKRZSA-N -1 2 364.409 2.568 20 30 FFEDLM N#C[C@H](C(=O)c1cccc(Cn2cc[nH+]c2)c1)c1nnc2n1CCCCC2 ZINC000519637771 517096579 /nfs/dbraw/zinc/09/65/79/517096579.db2.gz IWQKOQVAUYMYTB-QGZVFWFLSA-N -1 2 360.421 2.739 20 30 FFEDLM C[C@@H](C#N)Oc1ccccc1NS(=O)(=O)c1ccsc1C(=O)[O-] ZINC000833402367 605598154 /nfs/dbraw/zinc/59/81/54/605598154.db2.gz KKODMEWTSYXNFH-VIFPVBQESA-N -1 2 352.393 2.538 20 30 FFEDLM CSc1[nH]c(=O)c(C(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)cc1C#N ZINC001599804711 988236153 /nfs/dbraw/zinc/23/61/53/988236153.db2.gz OLTAIWDZPLLTSU-UHFFFAOYSA-N -1 2 363.782 2.985 20 30 FFEDLM CN1c2ccccc2N(C)C1=C1C(=[NH2+])N(Cc2ccc(O)c(F)c2)CC1=O ZINC000154005397 989805409 /nfs/dbraw/zinc/80/54/09/989805409.db2.gz GQPCJYRYZHYGEA-UHFFFAOYSA-N -1 2 366.396 2.691 20 30 FFEDLM CN(Cc1nc(=O)c2sccc2[nH]1)Cc1cccc(C(=O)[O-])c1C#N ZINC001598538161 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FFEDLM C[C@@H]1[C@@H](NC(=O)c2ccccc2O)CC[N@@H+]1Cc1cc(C#N)ccc1F ZINC001088471613 979755999 /nfs/dbraw/zinc/75/59/99/979755999.db2.gz VVSHTMJEGIMGRS-ACJLOTCBSA-N -1 2 353.397 2.796 20 30 FFEDLM N#C[C@@H](C(=O)C1CCN(C(=O)[O-])CC1)c1nc(-c2ccncc2)cs1 ZINC000738420046 603169332 /nfs/dbraw/zinc/16/93/32/603169332.db2.gz XPTOPPOHGAPOLQ-ZDUSSCGKSA-N -1 2 356.407 2.771 20 30 FFEDLM N#CCc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cc(F)c2F)cc1 ZINC000160041114 728916741 /nfs/dbraw/zinc/91/67/41/728916741.db2.gz CTNBHWLZHMFFAK-UHFFFAOYSA-N -1 2 352.318 2.530 20 30 FFEDLM N#Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(F)cc2F)cc1Cl ZINC001195186080 1004905236 /nfs/dbraw/zinc/90/52/36/1004905236.db2.gz XFXQOXXVQLEWOW-UHFFFAOYSA-N -1 2 372.736 2.989 20 30 FFEDLM N#Cc1cc(C(=O)Nc2nc(-c3ccccc3Br)n[nH]2)co1 ZINC001124598359 1024349181 /nfs/dbraw/zinc/34/91/81/1024349181.db2.gz LXYMQBOCIKTWSG-UHFFFAOYSA-N -1 2 358.155 2.951 20 30 FFEDLM N#CCCCN1C[C@]2(CC1=O)CCCC[N@H+]2Cc1ccc(F)c(F)c1O ZINC001276945242 1033712683 /nfs/dbraw/zinc/71/26/83/1033712683.db2.gz JKUZDBCLWQZYPS-LJQANCHMSA-N -1 2 363.408 2.931 20 30 FFEDLM N#Cc1cc(Cl)cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c1 ZINC001260215469 1040467068 /nfs/dbraw/zinc/46/70/68/1040467068.db2.gz AYWVHSUEQNWIGP-UHFFFAOYSA-N -1 2 354.746 2.850 20 30 FFEDLM C[C@@H](CC#N)N(C)c1nnc(-c2n[nH]c(Cl)n2)n1Cc1cccs1 ZINC001518609479 1058440402 /nfs/dbraw/zinc/44/04/02/1058440402.db2.gz YTRIDHBCSVMKBL-VIFPVBQESA-N -1 2 362.850 2.565 20 30 FFEDLM C=CC1CCN(c2nnc(-c3n[nH]c(Cl)n3)n2CCCOCC)CC1 ZINC001524644029 1062936189 /nfs/dbraw/zinc/93/61/89/1062936189.db2.gz JDWMWNKIBJEQOS-UHFFFAOYSA-N -1 2 365.869 2.546 20 30 FFEDLM N#CC1(CS(=O)(=O)Nc2cc([N+](=O)[O-])ccc2C(=O)[O-])CCCCC1 ZINC000547871823 516610733 /nfs/dbraw/zinc/61/07/33/516610733.db2.gz JJPAMPWITAPCHC-UHFFFAOYSA-N -1 2 367.383 2.509 20 30 FFEDLM Cc1ccc(F)c(C(=O)[O-])c1NS(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000548205419 516825953 /nfs/dbraw/zinc/82/59/53/516825953.db2.gz YEYOERQRKCBCTH-UHFFFAOYSA-N -1 2 370.308 2.783 20 30 FFEDLM CC(C)(C)n1cnnc1SC=C(O)C(C(=O)[O-])c1nc2ccccc2[nH]1 ZINC000736305697 599731134 /nfs/dbraw/zinc/73/11/34/599731134.db2.gz LTOOALMFEWGXPC-UHFFFAOYSA-N -1 2 373.438 2.528 20 30 FFEDLM COc1ccc([C@H](CC(=O)[O-])/N=C/c2cc([N+](=O)[O-])ccc2O)cc1OC ZINC000737951485 600494889 /nfs/dbraw/zinc/49/48/89/600494889.db2.gz VUZOEZGZUTYLHJ-FVOVHSBVSA-N -1 2 374.349 2.953 20 30 FFEDLM N#Cc1ccc(-c2csc(NS(=O)(=O)c3c[nH]c(C(=O)[O-])c3)n2)cc1 ZINC000833071057 600975237 /nfs/dbraw/zinc/97/52/37/600975237.db2.gz VJWRGCDMIQQGPW-UHFFFAOYSA-N -1 2 374.403 2.509 20 30 FFEDLM