smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1-c1noc([C@@H](C)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)n1 ZINC001309251796 1070646244 /nfs/dbraw/zinc/64/62/44/1070646244.db2.gz BHJQUVCFTOBGAH-LLVKDONJSA-N -1 1 452.414 3.675 20 30 JHEDMM C[C@@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1nc(-c2ccc(Br)cc2)no1 ZINC001309308347 1070687589 /nfs/dbraw/zinc/68/75/89/1070687589.db2.gz VRBIWAJQMPKRLS-SNVBAGLBSA-N -1 1 451.277 3.549 20 30 JHEDMM CN(C[C@H](O)c1cccc(C#N)c1)C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC001310475274 1071417119 /nfs/dbraw/zinc/41/71/19/1071417119.db2.gz LTCXZJHVAOYRSJ-QFIPXVFZSA-N -1 1 450.520 3.556 20 30 JHEDMM COc1cccc(C([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c2cccc(OC)c2)c1 ZINC001309260799 1070652396 /nfs/dbraw/zinc/65/23/96/1070652396.db2.gz FSICDKXQLGIPMX-UHFFFAOYSA-N -1 1 453.476 3.552 20 30 JHEDMM CC(C)(Cc1ccc(C#N)cc1)[N-]S(=O)(=O)c1cc(Br)c(F)cc1[N+](=O)[O-] ZINC001309878667 1071003460 /nfs/dbraw/zinc/00/34/60/1071003460.db2.gz MAVWFBQPYPIAIZ-UHFFFAOYSA-N -1 1 456.293 3.668 20 30 JHEDMM CC(C)(C)OC(=O)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)c(Br)c1)c1ccccc1 ZINC001309901022 1071010409 /nfs/dbraw/zinc/01/04/09/1071010409.db2.gz NEDVMWWICYSZCS-KRWDZBQOSA-N -1 1 451.342 3.682 20 30 JHEDMM CCCCc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)n3ncc(C#N)c3N)c2)cc1 ZINC001306435271 1068938669 /nfs/dbraw/zinc/93/86/69/1068938669.db2.gz MWAKOQFJBMDIPQ-UHFFFAOYSA-N -1 1 457.943 3.822 20 30 JHEDMM C=CCCC[C@@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)C(=O)OC ZINC001306895657 1069677005 /nfs/dbraw/zinc/67/70/05/1069677005.db2.gz RRBMLCVHNOVYHL-LJQANCHMSA-N -1 1 450.944 3.769 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]CCc2coc(-c3ccccc3)n2)cc1Br ZINC001309141055 1070563937 /nfs/dbraw/zinc/56/39/37/1070563937.db2.gz CJODRCBBOUCATH-UHFFFAOYSA-N -1 1 450.289 3.636 20 30 JHEDMM CCCCCn1c(COc2ccc(C#N)cc2)nnc1N1CCC(C[N-]C(=O)C(F)(F)F)CC1 ZINC001306653775 1069365667 /nfs/dbraw/zinc/36/56/67/1069365667.db2.gz NDNXRYNOCZRVAB-UHFFFAOYSA-N -1 1 478.519 3.814 20 30 JHEDMM CC(C)(C)OC(=O)N1CCC[C@H](C2CCN(Cc3cc(=O)n4[n-]cc(C#N)c4n3)CC2)CC1 ZINC001308126315 1070323058 /nfs/dbraw/zinc/32/30/58/1070323058.db2.gz GNKORACABCKJRP-KRWDZBQOSA-N -1 1 454.575 3.556 20 30 JHEDMM C[Si](C)(C)c1ccc(CC[N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)cc1 ZINC001309691610 1070924768 /nfs/dbraw/zinc/92/47/68/1070924768.db2.gz VJQJODUYBRPXPD-UHFFFAOYSA-N -1 1 455.425 3.526 20 30 JHEDMM O=S(=O)([N-][C@H](c1ccc(OC(F)F)cc1)C(F)(F)F)c1cnn(CC(F)(F)F)c1 ZINC001309389153 1070740180 /nfs/dbraw/zinc/74/01/80/1070740180.db2.gz BWCFMDPHHGUHTN-LLVKDONJSA-N -1 1 453.311 3.629 20 30 JHEDMM Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@@H](CCNC(=O)OC(C)(C)C)C(F)F ZINC001309510748 1070819673 /nfs/dbraw/zinc/81/96/73/1070819673.db2.gz HIWHYDJCOGNECR-AWEZNQCLSA-N -1 1 459.540 3.908 20 30 JHEDMM COC(=O)[C@]1([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CC[C@@H](C)c2ccccc21 ZINC001309956219 1071028587 /nfs/dbraw/zinc/02/85/87/1071028587.db2.gz XWEJAMMELQRVND-XCLFUZPHSA-N -1 1 452.454 3.821 20 30 JHEDMM N#Cc1cccc2c1CN(C(=O)NCc1ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc1)C2 ZINC001312263758 1069820697 /nfs/dbraw/zinc/82/06/97/1069820697.db2.gz KQDLZQPRSJSHHO-UHFFFAOYSA-N -1 1 450.495 3.724 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@H](O)c2cc3ccccc3s2)cc1Br ZINC001309291688 1070673834 /nfs/dbraw/zinc/67/38/34/1070673834.db2.gz HEWPFATTXJHZIK-AWEZNQCLSA-N -1 1 455.330 3.686 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCN(c3ccc(Cl)cc3)C2)cc1Br ZINC001309364185 1070725824 /nfs/dbraw/zinc/72/58/24/1070725824.db2.gz AYBKKBCEWFUZQT-CYBMUJFWSA-N -1 1 458.740 3.670 20 30 JHEDMM CCOC(=O)CCc1c(C)nc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)[n-]c1=O ZINC001307390326 1069966906 /nfs/dbraw/zinc/96/69/06/1069966906.db2.gz VGOGAUAGLFGCBW-MOSHPQCFSA-N -1 1 455.580 3.959 20 30 JHEDMM COc1cc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C#N)ccc1OCc1ccccc1 ZINC001309041242 1070501906 /nfs/dbraw/zinc/50/19/06/1070501906.db2.gz GSYFECNUQKBKQM-UHFFFAOYSA-N -1 1 453.476 3.533 20 30 JHEDMM C=CCN1CCN(C(F)(F)c2cccc(S(=O)(=O)[N-]c3nc4ccccc4nc3Cl)c2)CC1 ZINC001165032168 721870775 /nfs/dbraw/zinc/87/07/75/721870775.db2.gz KIYWQFWBNAXOEG-UHFFFAOYSA-N -1 1 493.967 3.937 20 30 JHEDMM CC(C)(C)OC(=O)N1CCC[C@@H](C2CCN(Cc3cc(=O)n4[n-]cc(C#N)c4n3)CC2)CC1 ZINC001308126316 1070322710 /nfs/dbraw/zinc/32/27/10/1070322710.db2.gz GNKORACABCKJRP-QGZVFWFLSA-N -1 1 454.575 3.556 20 30 JHEDMM COC(=O)[C@@]1([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CC[C@@H](C)c2ccccc21 ZINC001309956224 1071028659 /nfs/dbraw/zinc/02/86/59/1071028659.db2.gz XWEJAMMELQRVND-ZUOKHONESA-N -1 1 452.454 3.821 20 30 JHEDMM C=CCOc1ccc(C(=O)c2ccccc2)c(OS(=O)(=O)c2c[n-]nc2C(F)(F)F)c1 ZINC001309008014 1070479598 /nfs/dbraw/zinc/47/95/98/1070479598.db2.gz ZCLDVBQZBKXFCV-UHFFFAOYSA-N -1 1 452.410 3.992 20 30 JHEDMM C[C@H]([N-]S(=O)(=O)c1ccc(Br)c(C#N)c1)c1nc(-c2cccc(F)c2)no1 ZINC001309255075 1070648227 /nfs/dbraw/zinc/64/82/27/1070648227.db2.gz OVKUWOLUVYMGGK-JTQLQIEISA-N -1 1 451.277 3.549 20 30 JHEDMM O=S(=O)([N-][C@@H](c1ccc(OC(F)F)cc1)C(F)(F)F)c1cnn(CC(F)(F)F)c1 ZINC001309389154 1070740127 /nfs/dbraw/zinc/74/01/27/1070740127.db2.gz BWCFMDPHHGUHTN-NSHDSACASA-N -1 1 453.311 3.629 20 30 JHEDMM N#Cc1ccc2c(c1)CN(C(=O)NCc1ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc1)C2 ZINC001312263880 1069821073 /nfs/dbraw/zinc/82/10/73/1069821073.db2.gz MINSTDNATKIGID-UHFFFAOYSA-N -1 1 450.495 3.724 20 30 JHEDMM COc1ccccc1-c1noc([C@H](C)[N-]S(=O)(=O)c2ccc(C#N)cc2C(F)(F)F)n1 ZINC001309251797 1070646222 /nfs/dbraw/zinc/64/62/22/1070646222.db2.gz BHJQUVCFTOBGAH-NSHDSACASA-N -1 1 452.414 3.675 20 30 JHEDMM Cc1c2cc(C#N)ccc2sc1S(=O)(=O)[N-][C@H](CCNC(=O)OC(C)(C)C)C(F)F ZINC001309510749 1070820102 /nfs/dbraw/zinc/82/01/02/1070820102.db2.gz HIWHYDJCOGNECR-CQSZACIVSA-N -1 1 459.540 3.908 20 30 JHEDMM C[C@@H]1CCN(C(=O)NCc2cccc(-c3ccc(C#N)s3)c2)C[C@@H]1[N-]C(=O)C(F)(F)F ZINC001312055202 1069696015 /nfs/dbraw/zinc/69/60/15/1069696015.db2.gz CKSSFWATUKBFOH-DYVFJYSZSA-N -1 1 450.486 3.885 20 30 JHEDMM CCn1[n-]nnc1=NC(=O)N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC001310737067 1069143057 /nfs/dbraw/zinc/14/30/57/1069143057.db2.gz JWDJZWQPNWYROT-SECBINFHSA-N -1 1 450.265 3.578 20 30 JHEDMM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)Nc2cc(C#N)ccc2O)ccc1Cl ZINC001306673295 1069398550 /nfs/dbraw/zinc/39/85/50/1069398550.db2.gz STWYMHUKEOJUOV-UHFFFAOYSA-N -1 1 457.895 3.979 20 30 JHEDMM CN1CCC/C1=N\S(=O)(=O)c1cccc(NCc2cc(Br)cc(F)c2[O-])c1 ZINC001308426077 1070374505 /nfs/dbraw/zinc/37/45/05/1070374505.db2.gz OPYSDLQZJXRHFB-OQKWZONESA-N -1 1 456.337 3.719 20 30 JHEDMM CC(C)(C)OC(=O)N1C[C@H]([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)[C@@H](C#N)C1 ZINC001309387811 1070739318 /nfs/dbraw/zinc/73/93/18/1070739318.db2.gz UCLPFZWUSZOZJY-ZANVPECISA-N -1 1 454.763 3.684 20 30 JHEDMM O=S(=O)([N-][C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F)c1cccc(OC(F)(F)F)c1F ZINC001309692446 1070925412 /nfs/dbraw/zinc/92/54/12/1070925412.db2.gz OEHKWNHZQDQRMB-MEBBXXQBSA-N -1 1 459.339 3.937 20 30 JHEDMM O=S(=O)([N-][C@@H]1Cc2ccccc2O[C@H]1C(F)(F)F)c1c(F)cccc1OC(F)(F)F ZINC001309692492 1070925562 /nfs/dbraw/zinc/92/55/62/1070925562.db2.gz PKZBZAQRCWUULS-IAQYHMDHSA-N -1 1 459.339 3.937 20 30 JHEDMM CN(C[C@@H](O)c1cccc(C#N)c1)C(=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2)c1 ZINC001310475271 1071417083 /nfs/dbraw/zinc/41/70/83/1071417083.db2.gz LTCXZJHVAOYRSJ-JOCHJYFZSA-N -1 1 450.520 3.556 20 30 JHEDMM C[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1nc(-c2ccc(Br)cc2)no1 ZINC001309308345 1070687499 /nfs/dbraw/zinc/68/74/99/1070687499.db2.gz VRBIWAJQMPKRLS-JTQLQIEISA-N -1 1 451.277 3.549 20 30 JHEDMM CC(C)(C)OC(=O)N1C[C@H](C#N)[C@H]([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)C1 ZINC001309387810 1070739391 /nfs/dbraw/zinc/73/93/91/1070739391.db2.gz UCLPFZWUSZOZJY-TVQRCGJNSA-N -1 1 454.763 3.684 20 30 JHEDMM O=C([N-]N1CCCNC1=O)N[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC001310584944 1069031015 /nfs/dbraw/zinc/03/10/15/1069031015.db2.gz UYTHCAADNRDYPF-SNVBAGLBSA-N -1 1 452.277 3.957 20 30 JHEDMM CN1CCC/C1=N/S(=O)(=O)c1cccc(NCc2cc(Br)cc(F)c2[O-])c1 ZINC001308426078 1070374400 /nfs/dbraw/zinc/37/44/00/1070374400.db2.gz OPYSDLQZJXRHFB-XLNRJJMWSA-N -1 1 456.337 3.719 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]Cc2c(F)cccc2OC(F)F)cc1Br ZINC001309464986 1070786752 /nfs/dbraw/zinc/78/67/52/1070786752.db2.gz QQMDGXFFMQDDAO-UHFFFAOYSA-N -1 1 453.211 3.679 20 30 JHEDMM N#Cc1c(N)n(-c2ccccc2)nc1CCC[N-]S(=O)(=O)c1cc(Cl)sc1Cl ZINC000030335681 259085391 /nfs/dbraw/zinc/08/53/91/259085391.db2.gz FSMKQWSJXWDZIC-UHFFFAOYSA-N -1 1 456.380 3.606 20 30 JHEDMM CC1(C)Cc2c(cccc2Br)[C@H]1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC001309533717 1070834478 /nfs/dbraw/zinc/83/44/78/1070834478.db2.gz FORQQPMDLRMGCE-QGZVFWFLSA-N -1 1 450.314 3.831 20 30 JHEDMM CCn1[n-]nnc1=NC(=O)N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC001310737069 1069143046 /nfs/dbraw/zinc/14/30/46/1069143046.db2.gz JWDJZWQPNWYROT-VIFPVBQESA-N -1 1 450.265 3.578 20 30 JHEDMM N#Cc1cccc(-c2nnc(CN3CC[C@H](c4ccccc4)[C@H]([N-]C(=O)C(F)(F)F)C3)o2)c1 ZINC001307948238 1070254454 /nfs/dbraw/zinc/25/44/54/1070254454.db2.gz ZRRMVIYGUNFJRF-RTBURBONSA-N -1 1 455.440 3.645 20 30 JHEDMM CC(C)(C)OC(=O)N1CCC(F)(F)[C@H]([N-]S(=O)(=O)c2c(C#N)sc3ccccc32)C1 ZINC001309508269 1070818369 /nfs/dbraw/zinc/81/83/69/1070818369.db2.gz VIMVEZZBLZMAMK-OAHLLOKOSA-N -1 1 457.524 3.696 20 30 JHEDMM COC(=O)[C@]1([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CC[C@H](C)c2ccccc21 ZINC001309956209 1071028553 /nfs/dbraw/zinc/02/85/53/1071028553.db2.gz XWEJAMMELQRVND-RBZFPXEDSA-N -1 1 452.454 3.821 20 30 JHEDMM CC(C)(C)OC(=O)N1CCC(F)(F)[C@@H]([N-]S(=O)(=O)c2c(C#N)sc3ccccc32)C1 ZINC001309508268 1070817298 /nfs/dbraw/zinc/81/72/98/1070817298.db2.gz VIMVEZZBLZMAMK-HNNXBMFYSA-N -1 1 457.524 3.696 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCN(c3ccc(Cl)cc3)C2)cc1Br ZINC001309364186 1070726148 /nfs/dbraw/zinc/72/61/48/1070726148.db2.gz AYBKKBCEWFUZQT-ZDUSSCGKSA-N -1 1 458.740 3.670 20 30 JHEDMM C[C@@H]1[C@H]([N-]S(=O)(=O)c2cc(Br)c(C#N)cc2F)CCCN1C(=O)OC(C)(C)C ZINC001309601218 1070878299 /nfs/dbraw/zinc/87/82/99/1070878299.db2.gz RZPFUJGKROLWHY-IAQYHMDHSA-N -1 1 476.368 3.526 20 30 JHEDMM N#Cc1c(N)sc2c1CCN(C(=O)Nc1cccc(S(=O)(=O)[N-]c3ccccc3)c1)C2 ZINC001310474519 1071416172 /nfs/dbraw/zinc/41/61/72/1071416172.db2.gz HYWWIJZAKLPLMY-UHFFFAOYSA-N -1 1 453.549 3.593 20 30 JHEDMM C=CCCC[C@H](NC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)C(=O)OC ZINC001306895656 1069677101 /nfs/dbraw/zinc/67/71/01/1069677101.db2.gz RRBMLCVHNOVYHL-IBGZPJMESA-N -1 1 450.944 3.769 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]CCCc2nc3c(s2)CCCC3)cc1Br ZINC001309148017 1070568322 /nfs/dbraw/zinc/56/83/22/1070568322.db2.gz HIVAIYBHIHNMGP-UHFFFAOYSA-N -1 1 458.378 3.706 20 30 JHEDMM CCOC(=O)CCc1c(C)nc(SCC(=O)C=C2N(C)c3ccccc3C2(C)C)[n-]c1=O ZINC001307390325 1069966922 /nfs/dbraw/zinc/96/69/22/1069966922.db2.gz VGOGAUAGLFGCBW-DEDYPNTBSA-N -1 1 455.580 3.959 20 30 JHEDMM CC(C)[C@H]([N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1nc(-c2cccnc2)no1 ZINC001309131018 1070555558 /nfs/dbraw/zinc/55/55/58/1070555558.db2.gz FFFVFJXTIXXDBG-INIZCTEOSA-N -1 1 451.430 3.698 20 30 JHEDMM C[C@@H]([N-]S(=O)(=O)c1ccc(Br)c(C#N)c1)c1nc(-c2cccc(F)c2)no1 ZINC001309255076 1070648199 /nfs/dbraw/zinc/64/81/99/1070648199.db2.gz OVKUWOLUVYMGGK-SNVBAGLBSA-N -1 1 451.277 3.549 20 30 JHEDMM O=C([N-]N1CCCNC1=O)N[C@@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F ZINC001310584943 1069031329 /nfs/dbraw/zinc/03/13/29/1069031329.db2.gz UYTHCAADNRDYPF-JTQLQIEISA-N -1 1 452.277 3.957 20 30 JHEDMM N#Cc1ccccc1NC(=O)CCN1CC[C@@H](c2cccc(F)c2)[C@@H]([N-]C(=O)C(F)(F)F)C1 ZINC001307914362 1070237601 /nfs/dbraw/zinc/23/76/01/1070237601.db2.gz KXFLAFKMLQHROT-ICSRJNTNSA-N -1 1 462.447 3.563 20 30 JHEDMM COc1ccc([C@@H]([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c2ccccc2OC)cc1 ZINC001309332000 1070704254 /nfs/dbraw/zinc/70/42/54/1070704254.db2.gz NXYFZKPOSBIBCJ-JOCHJYFZSA-N -1 1 453.476 3.552 20 30 JHEDMM CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@@H]([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)C1 ZINC001309387809 1070738891 /nfs/dbraw/zinc/73/88/91/1070738891.db2.gz UCLPFZWUSZOZJY-RNCFNFMXSA-N -1 1 454.763 3.684 20 30 JHEDMM COC(=O)[C@@]1([N-]S(=O)(=O)c2ccc(C(F)(F)F)c(C#N)c2)CC[C@H](C)c2ccccc21 ZINC001309956215 1071028747 /nfs/dbraw/zinc/02/87/47/1071028747.db2.gz XWEJAMMELQRVND-RNODOKPDSA-N -1 1 452.454 3.821 20 30 JHEDMM N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@@H](O)c2cc3ccccc3s2)cc1Br ZINC001309291689 1070673728 /nfs/dbraw/zinc/67/37/28/1070673728.db2.gz HEWPFATTXJHZIK-CQSZACIVSA-N -1 1 455.330 3.686 20 30 JHEDMM CC(C)[C@@H]([N-]S(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1)c1nc(-c2cccnc2)no1 ZINC001309131019 1070555752 /nfs/dbraw/zinc/55/57/52/1070555752.db2.gz FFFVFJXTIXXDBG-MRXNPFEDSA-N -1 1 451.430 3.698 20 30 JHEDMM Cc1ccc(N2CCC[C@@H]([N-]S(=O)(=O)c3cc(Br)c(C#N)cc3F)C2)cc1 ZINC001309237772 1070634399 /nfs/dbraw/zinc/63/43/99/1070634399.db2.gz WBKPHRSFYSWTGQ-OAHLLOKOSA-N -1 1 452.349 3.716 20 30 JHEDMM CC(C)(C)OC(=O)N1C[C@@H](C#N)[C@H]([N-]S(=O)(=O)c2c(Cl)cc(Cl)cc2Cl)C1 ZINC001309387624 1070738916 /nfs/dbraw/zinc/73/89/16/1070738916.db2.gz UCLPFZWUSZOZJY-NOZJJQNGSA-N -1 1 454.763 3.684 20 30 JHEDMM C=CCN(CC=C)C(=O)c1ccc(NC(=O)NC2(c3ncc(OC)c(=O)[n-]3)CCCC2)cc1 ZINC001310196362 1071200960 /nfs/dbraw/zinc/20/09/60/1071200960.db2.gz NYJZIPJIYQRCRA-UHFFFAOYSA-N -1 1 451.527 3.596 20 30 JHEDMM Cc1ccc(N2CCC[C@H]([N-]S(=O)(=O)c3cc(Br)c(C#N)cc3F)C2)cc1 ZINC001309237770 1070634368 /nfs/dbraw/zinc/63/43/68/1070634368.db2.gz WBKPHRSFYSWTGQ-HNNXBMFYSA-N -1 1 452.349 3.716 20 30 JHEDMM COc1ccc([C@H]([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)c2ccccc2OC)cc1 ZINC001309332002 1070704384 /nfs/dbraw/zinc/70/43/84/1070704384.db2.gz NXYFZKPOSBIBCJ-QFIPXVFZSA-N -1 1 453.476 3.552 20 30 JHEDMM CC1(C)Cc2c(cccc2Br)[C@@H]1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1C#N ZINC001309533715 1070834011 /nfs/dbraw/zinc/83/40/11/1070834011.db2.gz FORQQPMDLRMGCE-KRWDZBQOSA-N -1 1 450.314 3.831 20 30 JHEDMM CCS(=O)(=O)c1cc(Cl)cc(C[N-]S(=O)(=O)c2c(C#N)sc3ccccc32)c1 ZINC001309590783 1070872595 /nfs/dbraw/zinc/87/25/95/1070872595.db2.gz VJBNSTSQHBAEDW-UHFFFAOYSA-N -1 1 454.982 3.698 20 30 JHEDMM