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(c1ccc2c(c1)C(=O)N(c1ccccc1[O-])C2=O)c1ccc2c(c1)C(=O)N(c1ccccc1[O-])C2=O ZINC000000865534 551552343 /nfs/dbraw/zinc/55/23/43/551552343.db2.gz PBHXDSQOYKBFAU-UHFFFAOYSA-N -2 3 504.454 3.930 40 0 KHABHL O=C(Nc1ccc2cc(S(=O)(=O)[O-])cc([O-])c2c1)Nc1ccc2cc(S(=O)(=O)[O-])cc(O)c2c1 ZINC000001669817 551688540 /nfs/dbraw/zinc/68/85/40/551688540.db2.gz XUMPVMRAPYSHRQ-UHFFFAOYSA-N -3 3 504.498 3.542 40 0 KHABHL O=C(Nc1ccc(C(=O)Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)cc1)c1ccccc1 ZINC000001669825 551688662 /nfs/dbraw/zinc/68/86/62/551688662.db2.gz PVSRXLWUYGGSML-UHFFFAOYSA-N -3 3 542.547 3.543 40 0 KHABHL O=C(NC([N-]c1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)(C(F)(F)F)C(F)(F)F)c1ccccc1 ZINC000003103228 552288505 /nfs/dbraw/zinc/28/85/05/552288505.db2.gz OYZUPRNQPGLCSK-UHFFFAOYSA-N -2 3 519.427 3.940 40 0 KHABHL CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000003831231 552419498 /nfs/dbraw/zinc/41/94/98/552419498.db2.gz YJQPYGGHQPGBLI-YEQSYCJSSA-N -2 3 612.632 3.627 40 0 world KHABHL CO[C@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000003831232 552419417 /nfs/dbraw/zinc/41/94/17/552419417.db2.gz YJQPYGGHQPGBLI-YQASLYCHSA-N -2 3 612.632 3.627 40 0 KHABHL CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000003831233 552419673 /nfs/dbraw/zinc/41/96/73/552419673.db2.gz YJQPYGGHQPGBLI-LSGWAJPXSA-N -2 3 612.632 3.627 40 0 KHABHL CO[C@H]1[C@@H](OC(N)=O)[C@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000003831234 552419599 /nfs/dbraw/zinc/41/95/99/552419599.db2.gz YJQPYGGHQPGBLI-UEQJIGKFSA-N -2 3 612.632 3.627 40 0 KHABHL COc1cc(C(=O)CC2=N[C@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc([O-])c(OC)c2)ccc1[O-] ZINC000005664094 552506294 /nfs/dbraw/zinc/50/62/94/552506294.db2.gz GTGDQARBZHECMH-NDEPHWFRSA-N -2 3 527.533 3.590 40 0 KHABHL CCOC(=O)[C@@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000005729398 552507697 /nfs/dbraw/zinc/50/76/97/552507697.db2.gz VIHLCHVCVNYURN-HSZRJFAPSA-N -2 3 551.547 3.558 40 0 KHABHL CCOC(=O)[C@]([N-]c1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000006023748 552520265 /nfs/dbraw/zinc/52/02/65/552520265.db2.gz VIHLCHVCVNYURN-QHCPKHFHSA-N -2 3 551.547 3.558 40 0 KHABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)ccc1OC ZINC000013678214 553483350 /nfs/dbraw/zinc/48/33/50/553483350.db2.gz AXYUKFPSLPUPTE-UHFFFAOYSA-N -2 3 517.629 3.663 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1C(=O)NC(C)C ZINC000013679237 553483847 /nfs/dbraw/zinc/48/38/47/553483847.db2.gz WFVVKZNYHZYACK-UHFFFAOYSA-N -2 3 517.629 3.743 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1C(=O)NC(C)C ZINC000013680430 553484204 /nfs/dbraw/zinc/48/42/04/553484204.db2.gz CGQBLUMYOYTAQY-UHFFFAOYSA-N -2 3 517.629 3.743 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1N1CCCC1=O ZINC000020042462 553669212 /nfs/dbraw/zinc/66/92/12/553669212.db2.gz SFDBCUGSKDETPV-UHFFFAOYSA-N -2 3 515.613 3.732 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1N1CCCC1=O ZINC000020455237 553652485 /nfs/dbraw/zinc/65/24/85/553652485.db2.gz BERAAUVTZPKDAH-UHFFFAOYSA-N -2 3 519.576 3.563 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1N1CCCC1=O ZINC000020461113 553655844 /nfs/dbraw/zinc/65/58/44/553655844.db2.gz VJBMNXDYRUVCNY-UHFFFAOYSA-N -2 3 515.613 3.732 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1N1CCCC1=O ZINC000020494040 553666684 /nfs/dbraw/zinc/66/66/84/553666684.db2.gz VGXVTCUIWTYHRV-UHFFFAOYSA-N -2 3 515.613 3.732 40 0 KHABHL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(Br)cc3)cc2)n1 ZINC000020495517 553667585 /nfs/dbraw/zinc/66/75/85/553667585.db2.gz KRGMOMJKSRWDRB-UHFFFAOYSA-N -2 3 511.423 3.599 40 0 KHABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(C)ccc3OC)cc2)cc1 ZINC000030754844 553856470 /nfs/dbraw/zinc/85/64/70/553856470.db2.gz HHKYMBZMBQRPNU-UHFFFAOYSA-N -2 3 504.586 3.533 40 0 KHABHL O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000030864610 553859524 /nfs/dbraw/zinc/85/95/24/553859524.db2.gz BSFGCBJKOFTQRA-UHFFFAOYSA-N -2 3 508.581 3.936 40 0 KHABHL Cc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)ccc1N1CCCC1=O ZINC000030864769 553859539 /nfs/dbraw/zinc/85/95/39/553859539.db2.gz BBICQVYRAUZUAY-UHFFFAOYSA-N -2 3 503.577 3.863 40 0 KHABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000031155002 291818648 /nfs/dbraw/zinc/81/86/48/291818648.db2.gz QZGOQORSUIQVIR-ONPMWUKPSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000031155007 291818614 /nfs/dbraw/zinc/81/86/14/291818614.db2.gz QZGOQORSUIQVIR-ANCPPULHSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL CC[C@H](C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000031166963 553861166 /nfs/dbraw/zinc/86/11/66/553861166.db2.gz IJYTXOHZOXDJGZ-LGSKXYQBSA-N -2 3 515.647 3.725 40 0 biogenic,in-vitro KHABHL CC[C@H](C)[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000031166971 290702345 /nfs/dbraw/zinc/70/23/45/290702345.db2.gz IJYTXOHZOXDJGZ-WVXHZIOXSA-N -2 3 515.647 3.725 40 0 biogenic,in-vitro KHABHL C[C@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000031168572 553861105 /nfs/dbraw/zinc/86/11/05/553861105.db2.gz QZGOQORSUIQVIR-TZFLNSFFSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL C[C@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000031168576 553861187 /nfs/dbraw/zinc/86/11/87/553861187.db2.gz QZGOQORSUIQVIR-BPUOFSLQSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)ccc1OC(=O)c1ccccc1Br ZINC000035171422 554040759 /nfs/dbraw/zinc/04/07/59/554040759.db2.gz XVDVSBXIHCCSID-UHFFFAOYSA-N -2 3 513.348 3.919 40 0 KHABHL CC[C@H](C)[C@@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000035464266 291809312 /nfs/dbraw/zinc/80/93/12/291809312.db2.gz IJYTXOHZOXDJGZ-VFYNXYKSSA-N -2 3 515.647 3.725 40 0 biogenic,in-vitro KHABHL CC[C@H](C)[C@H](C(=O)[O-])N1Cc2c(cc([O-])c3c2O[C@]2(C3)[C@H](C)CC[C@H]3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O ZINC000035464272 291809746 /nfs/dbraw/zinc/80/97/46/291809746.db2.gz IJYTXOHZOXDJGZ-ZKTCSRSGSA-N -2 3 515.647 3.725 40 0 biogenic,in-vitro KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3ccc(C(=O)OC)cc3)cc2)cc1 ZINC000038754716 554276089 /nfs/dbraw/zinc/27/60/89/554276089.db2.gz VQAVHCRJTQXSCC-UHFFFAOYSA-N -2 3 504.586 3.615 40 0 KHABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1 ZINC000038755812 554276706 /nfs/dbraw/zinc/27/67/06/554276706.db2.gz XPLYDJDOLUCIJG-UHFFFAOYSA-N -2 3 515.613 3.732 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)cc1 ZINC000044840772 554304125 /nfs/dbraw/zinc/30/41/25/554304125.db2.gz QKLUFTOXJSHVFE-UHFFFAOYSA-N -2 3 515.613 3.732 40 0 KHABHL O=C(Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000044844397 554304351 /nfs/dbraw/zinc/30/43/51/554304351.db2.gz OPFCVKZRUXWCAW-UHFFFAOYSA-N -2 3 508.581 3.936 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)cc1 ZINC000044902203 554309233 /nfs/dbraw/zinc/30/92/33/554309233.db2.gz LTRBKOJMWOHTPT-UHFFFAOYSA-N -2 3 509.993 3.773 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)c(Cl)c3)cc2)c(OC)c1 ZINC000059852741 554452428 /nfs/dbraw/zinc/45/24/28/554452428.db2.gz PYHHJSCAELOZJM-UHFFFAOYSA-N -2 3 540.019 3.782 40 0 KHABHL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)cc1 ZINC000059853200 554453895 /nfs/dbraw/zinc/45/38/95/554453895.db2.gz XBQSIHNWFHUWQB-UHFFFAOYSA-N -2 3 537.623 3.947 40 0 KHABHL COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000059924112 554474687 /nfs/dbraw/zinc/47/46/87/554474687.db2.gz KMEVOXGRSXTYRG-UHFFFAOYSA-N -2 3 539.429 3.978 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCC(C)CC1 ZINC000060028635 554494368 /nfs/dbraw/zinc/49/43/68/554494368.db2.gz YZMHFHYLNIMLKM-UHFFFAOYSA-N -2 3 544.655 3.564 40 0 KHABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)c2)cc1 ZINC000060028774 554495345 /nfs/dbraw/zinc/49/53/45/554495345.db2.gz AUIYRIYSLPYXPJ-UHFFFAOYSA-N -2 3 537.623 3.947 40 0 KHABHL O=C([O-])c1ccccc1CN1CCN(Cc2ccccc2C(=O)[O-])CCN(Cc2ccccc2C(=O)[O-])CC1 ZINC000068604304 553592600 /nfs/dbraw/zinc/59/26/00/553592600.db2.gz XTHOXINFKKHRAH-UHFFFAOYSA-N -3 3 531.609 3.601 40 0 KHABHL CC(C)(C)c1ccc(S(=O)(=O)[N-]c2nc(-c3ncccn3)nc(OCCO)c2Oc2ccccc2[O-])cc1 ZINC000072131131 1066193449 /nfs/dbraw/zinc/19/34/49/1066193449.db2.gz STTLKJGYAWXIPP-UHFFFAOYSA-N -2 3 537.598 3.901 40 0 KHABHL CO[C@@H]1[C@@H](OC(N)=O)[C@H](O)[C@@H](Oc2ccc3c([O-])c(NC(=O)c4ccc([O-])c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C ZINC000076945632 553654673 /nfs/dbraw/zinc/65/46/73/553654673.db2.gz YJQPYGGHQPGBLI-FWPHEPGVSA-N -2 3 612.632 3.627 40 0 in-vitro KHABHL O=C([O-])c1cc(I)cc(I)c1NC(=S)[N-]C(=O)C(Cl)(Cl)Cl ZINC000100008720 554180327 /nfs/dbraw/zinc/18/03/27/554180327.db2.gz RRYFPXYKPCTDEU-UHFFFAOYSA-N -2 3 593.395 3.777 40 0 KHABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)ccc1OC ZINC000100091108 554211346 /nfs/dbraw/zinc/21/13/46/554211346.db2.gz HZATYLSHBGPRHB-UHFFFAOYSA-N -2 3 524.020 3.618 40 0 KHABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1 ZINC000100093768 554214363 /nfs/dbraw/zinc/21/43/63/554214363.db2.gz OUTQXHHJRQIMNS-UHFFFAOYSA-N -2 3 547.655 3.752 40 0 KHABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)ccc1OC ZINC000100094827 554215529 /nfs/dbraw/zinc/21/55/29/554215529.db2.gz AVSAGFFKXQYXLU-UHFFFAOYSA-N -2 3 568.471 3.809 40 0 KHABHL CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)ccc1OC ZINC000100095491 554216286 /nfs/dbraw/zinc/21/62/86/554216286.db2.gz HZGPNAZTBJQOAK-UHFFFAOYSA-N -2 3 524.020 3.618 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)NC(C)C)c3)cc2)cc1 ZINC000100097095 554218616 /nfs/dbraw/zinc/21/86/16/554218616.db2.gz OVAKPTKAFRKYCG-UHFFFAOYSA-N -2 3 547.655 3.834 40 0 KHABHL CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1OC ZINC000100097142 554218669 /nfs/dbraw/zinc/21/86/69/554218669.db2.gz NKIRHGGSLISKNW-UHFFFAOYSA-N -2 3 524.020 3.700 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnc(SC4=C([O-])CC(C)(C)CC4=O)o3)cc2)cc1 ZINC000100372914 554357836 /nfs/dbraw/zinc/35/78/36/554357836.db2.gz DZTWWXOUBPMAFN-UHFFFAOYSA-N -2 3 501.586 3.965 40 0 KHABHL O=C(CSc1nc2sc3c(c2c(=O)[n-]1)CCCC3)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101373317 554745081 /nfs/dbraw/zinc/74/50/81/554745081.db2.gz OPAHSIHYNDTCMI-UHFFFAOYSA-N -2 3 533.682 3.852 40 0 KHABHL O=C([O-])c1ccc([N-]S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000103622494 1066885898 /nfs/dbraw/zinc/88/58/98/1066885898.db2.gz IAQDKWHOBLPWGZ-UHFFFAOYSA-N -4 3 526.548 3.838 40 0 KHABHL COc1cc(C(=O)CC2=N[C@@H]3NN(c4ccccc4)C(=O)C3=C2CC(=O)c2ccc([O-])c(OC)c2)ccc1[O-] ZINC000104247310 571377828 /nfs/dbraw/zinc/37/78/28/571377828.db2.gz GTGDQARBZHECMH-MUUNZHRXSA-N -2 3 527.533 3.590 40 0 KHABHL O=C([O-])[C@@H](Cc1cc(I)c([O-])c(I)c1)NC(=O)OCc1ccccc1 ZINC000106130779 571411384 /nfs/dbraw/zinc/41/13/84/571411384.db2.gz BPPIEMLIAXQPKL-CQSZACIVSA-N -2 3 567.117 3.524 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(I)c3)cc2)c(OC)c1 ZINC000109228437 571428698 /nfs/dbraw/zinc/42/86/98/571428698.db2.gz VYHLHAPOCKNLNV-UHFFFAOYSA-N -2 3 604.444 3.919 40 0 KHABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1 ZINC000139688428 571453314 /nfs/dbraw/zinc/45/33/14/571453314.db2.gz FNYBRKVADUHQCH-UHFFFAOYSA-N -2 3 545.639 3.741 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(N4CCCC4=O)c3)cc2)cc1 ZINC000139698927 571453486 /nfs/dbraw/zinc/45/34/86/571453486.db2.gz UCIWNDHBIHGBRO-UHFFFAOYSA-N -2 3 545.639 3.822 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)c(OC)c1 ZINC000140362227 571455630 /nfs/dbraw/zinc/45/56/30/571455630.db2.gz PMKRSUISXNXWRN-UHFFFAOYSA-N -2 3 540.019 3.782 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c1 ZINC000140373699 571455770 /nfs/dbraw/zinc/45/57/70/571455770.db2.gz WXZLKFGEQCNEDU-UHFFFAOYSA-N -2 3 545.639 3.741 40 0 KHABHL CCCCCC(=O)C(C)(c1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O)c1nc2nnc([N-]C(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O ZINC000150409681 571481931 /nfs/dbraw/zinc/48/19/31/571481931.db2.gz MSOJXNPLEKRSGT-UHFFFAOYSA-N -2 3 735.553 3.989 40 0 KHABHL Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)ccc2C)cc1 ZINC000215918292 571587512 /nfs/dbraw/zinc/58/75/12/571587512.db2.gz JPOCIYFJXAGYLE-UHFFFAOYSA-N -2 3 537.623 3.947 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)cc2)c(OC)c1 ZINC000215931769 571588346 /nfs/dbraw/zinc/58/83/46/571588346.db2.gz USEVPHGTJWAXBK-UHFFFAOYSA-N -2 3 545.639 3.741 40 0 KHABHL O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccc([N-]S(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000215947846 571588963 /nfs/dbraw/zinc/58/89/63/571588963.db2.gz LSQMKZOZGLCBTM-UHFFFAOYSA-N -2 3 544.014 3.984 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3Cl)cc2)c1 ZINC000215948143 571589035 /nfs/dbraw/zinc/58/90/35/571589035.db2.gz NBCQNENGWVVSNN-UHFFFAOYSA-N -2 3 540.019 3.782 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)c(Cl)c3)cc2)c1 ZINC000215979818 571590395 /nfs/dbraw/zinc/59/03/95/571590395.db2.gz DIHAMJRUJUGXRW-UHFFFAOYSA-N -2 3 540.019 3.782 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1C(=O)N1CCCCCC1 ZINC000216123299 571592927 /nfs/dbraw/zinc/59/29/27/571592927.db2.gz AOZGJYJCHQICSB-UHFFFAOYSA-N -2 3 544.655 3.708 40 0 KHABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2)cc1 ZINC000216130127 571593012 /nfs/dbraw/zinc/59/30/12/571593012.db2.gz MRVSVAZUBRASLI-UHFFFAOYSA-N -2 3 523.596 3.639 40 0 KHABHL Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)c2C)cc1 ZINC000216459405 571596569 /nfs/dbraw/zinc/59/65/69/571596569.db2.gz KOFHHFMEKJQKSS-UHFFFAOYSA-N -2 3 537.623 3.947 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)cc2)cc1 ZINC000216480880 571596804 /nfs/dbraw/zinc/59/68/04/571596804.db2.gz FCPPQYVLQFJCTF-UHFFFAOYSA-N -2 3 515.613 3.814 40 0 KHABHL Cc1c([N-]S(=O)(=O)c2nnc([N-]C(=O)c3ccc(Cl)cc3Cl)s2)c(=O)n(-c2ccccc2)n1C ZINC000223338619 571462668 /nfs/dbraw/zinc/46/26/68/571462668.db2.gz HIIBNDARTOERIQ-UHFFFAOYSA-N -2 3 539.426 3.696 40 0 KHABHL Cc1ccc(C)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c1 ZINC000225080452 571645161 /nfs/dbraw/zinc/64/51/61/571645161.db2.gz IFINNAQOQVYLRV-UHFFFAOYSA-N -2 3 513.597 3.558 40 0 KHABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1 ZINC000225080645 571645149 /nfs/dbraw/zinc/64/51/49/571645149.db2.gz YZZPXCAUNFHXNO-UHFFFAOYSA-N -2 3 564.439 3.704 40 0 KHABHL Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225080748 571645189 /nfs/dbraw/zinc/64/51/89/571645189.db2.gz TWCBWNLTQBMQTG-UHFFFAOYSA-N -2 3 513.597 3.558 40 0 KHABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1C ZINC000225080796 571645244 /nfs/dbraw/zinc/64/52/44/571645244.db2.gz JPAWZVUVPWKOOU-UHFFFAOYSA-N -2 3 513.597 3.558 40 0 KHABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1 ZINC000225080855 571645251 /nfs/dbraw/zinc/64/52/51/571645251.db2.gz LGTWFWNQCUCWCQ-UHFFFAOYSA-N -2 3 553.540 3.960 40 0 KHABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1 ZINC000225080888 571645218 /nfs/dbraw/zinc/64/52/18/571645218.db2.gz UDCHCXKACBFDAQ-UHFFFAOYSA-N -2 3 519.988 3.595 40 0 KHABHL Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225080996 571645239 /nfs/dbraw/zinc/64/52/39/571645239.db2.gz QSKNMFKRJZZFQA-UHFFFAOYSA-N -2 3 534.015 3.903 40 0 KHABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)c(C)c1 ZINC000225081186 571645344 /nfs/dbraw/zinc/64/53/44/571645344.db2.gz BIJOSFVSPBNDBF-UHFFFAOYSA-N -2 3 513.597 3.558 40 0 KHABHL Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225081246 571645333 /nfs/dbraw/zinc/64/53/33/571645333.db2.gz WGPQFTAQCIUKOA-UHFFFAOYSA-N -2 3 534.015 3.903 40 0 KHABHL O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2)cc1 ZINC000225081457 571645358 /nfs/dbraw/zinc/64/53/58/571645358.db2.gz SHIYTBWVFMJPTO-UHFFFAOYSA-N -2 3 519.988 3.595 40 0 KHABHL Cc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCC4=O)cc3)cc2)cc1Cl ZINC000225081727 571645385 /nfs/dbraw/zinc/64/53/85/571645385.db2.gz WLSBRHVZMYXMLL-UHFFFAOYSA-N -2 3 534.015 3.903 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)c(C)c2)cc1 ZINC000226054278 572118122 /nfs/dbraw/zinc/11/81/22/572118122.db2.gz QKMAFEBORKLKQK-UHFFFAOYSA-N -2 3 534.594 3.881 40 0 KHABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccccc4)cc3C)c2)n1 ZINC000226055690 572119114 /nfs/dbraw/zinc/11/91/14/572119114.db2.gz ZHXORRCPNFSYDE-UHFFFAOYSA-N -2 3 504.568 3.872 40 0 KHABHL Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)cc1 ZINC000226083601 572132147 /nfs/dbraw/zinc/13/21/47/572132147.db2.gz IHIURTVPRUULJI-UHFFFAOYSA-N -2 3 504.568 3.872 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)cc1 ZINC000226084098 572132358 /nfs/dbraw/zinc/13/23/58/572132358.db2.gz AJBHQAOIWIFBOX-UHFFFAOYSA-N -2 3 534.594 3.962 40 0 KHABHL Cc1cc(=O)[n-]c(-c2cccc(NC(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(F)cc4)cc3)c2)n1 ZINC000226084259 572132200 /nfs/dbraw/zinc/13/22/00/572132200.db2.gz WYDGLELJNUYURE-UHFFFAOYSA-N -2 3 508.531 3.703 40 0 KHABHL Cc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)c1 ZINC000226084707 572132596 /nfs/dbraw/zinc/13/25/96/572132596.db2.gz UHGFVDJWTBZZST-UHFFFAOYSA-N -2 3 504.568 3.872 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)cc1 ZINC000226084848 572132698 /nfs/dbraw/zinc/13/26/98/572132698.db2.gz JQIBLFDEIXBFPR-UHFFFAOYSA-N -2 3 520.567 3.572 40 0 KHABHL COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(-c4nc(C)cc(=O)[n-]4)c3)cc2)c1 ZINC000226085137 572132714 /nfs/dbraw/zinc/13/27/14/572132714.db2.gz BTIVPHCJLZJCOK-UHFFFAOYSA-N -2 3 520.567 3.572 40 0 KHABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000253389560 291514375 /nfs/dbraw/zinc/51/43/75/291514375.db2.gz QZGOQORSUIQVIR-GRPRIESZSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000253389561 291514382 /nfs/dbraw/zinc/51/43/82/291514382.db2.gz QZGOQORSUIQVIR-KBKALLRUSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL C[C@@H]1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(c3c(cc1[O-])C(=O)N([C@H](CCC(=O)[O-])C(=O)[O-])C3)O2 ZINC000253389562 291514377 /nfs/dbraw/zinc/51/43/77/291514377.db2.gz QZGOQORSUIQVIR-RFIKKELCSA-N -3 3 515.603 3.573 40 0 biogenic,in-vitro KHABHL CS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1 ZINC000408545314 572218410 /nfs/dbraw/zinc/21/84/10/572218410.db2.gz KFIZRNSRHAIMME-UHFFFAOYSA-N -2 3 524.418 3.874 40 0 KHABHL CCc1nc(SC(=Cc2cc(I)cc(I)c2OC)C(=O)[O-])n[n-]1 ZINC000408631837 572288033 /nfs/dbraw/zinc/28/80/33/572288033.db2.gz MBQBWUKDBHMQMZ-YHYXMXQVSA-N -2 3 557.151 3.803 40 0 KHABHL CCc1nc(SC(=Cc2cc(I)c(OC)c(I)c2)C(=O)[O-])n[n-]1 ZINC000408631920 572288207 /nfs/dbraw/zinc/28/82/07/572288207.db2.gz NFKLURWGXHTZKF-POHAHGRESA-N -2 3 557.151 3.803 40 0 KHABHL CCCc1nc(SC(=Cc2cc(I)c([O-])c(I)c2)C(=O)[O-])n[n-]1 ZINC000408632165 572288488 /nfs/dbraw/zinc/28/84/88/572288488.db2.gz OIGDHTAOBYEZGI-POHAHGRESA-N -3 3 557.151 3.890 40 0 KHABHL CCCc1nc(SC(=Cc2cc(I)c(OCC(=O)OCC)c(OC)c2)C(=O)[O-])n[n-]1 ZINC000408632860 572289383 /nfs/dbraw/zinc/28/93/83/572289383.db2.gz UHYDBYHQADGMSR-ZROIWOOFSA-N -2 3 547.371 3.530 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc2)cc1C(=O)N1CCOCC1 ZINC000408693007 1066545487 /nfs/dbraw/zinc/54/54/87/1066545487.db2.gz AXDKPTAWPYEVOG-UHFFFAOYSA-N -2 3 581.672 3.922 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)c(OC)c1 ZINC000408693030 1066544767 /nfs/dbraw/zinc/54/47/67/1066544767.db2.gz BSGXZLYAHQBGEW-UHFFFAOYSA-N -2 3 575.665 3.550 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1C(=O)N1CCCC1 ZINC000408693031 1066544949 /nfs/dbraw/zinc/54/49/49/1066544949.db2.gz BUHDLOCXXXTULE-UHFFFAOYSA-N -2 3 515.613 3.533 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693064 1066545110 /nfs/dbraw/zinc/54/51/10/1066545110.db2.gz DZPDHXBKNUSKMT-UHFFFAOYSA-N -2 3 610.508 3.532 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1C(=O)N1CCCC1 ZINC000408693069 1066545021 /nfs/dbraw/zinc/54/50/21/1066545021.db2.gz FJSDNLIMUCGLPM-UHFFFAOYSA-N -2 3 533.603 3.672 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)c(OC)c1 ZINC000408693156 1066545053 /nfs/dbraw/zinc/54/50/53/1066545053.db2.gz JPAXWNUEUFNKGJ-UHFFFAOYSA-N -2 3 589.692 3.940 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3C)cc2)cc1C(=O)N1CCOCC1 ZINC000408693158 1066544973 /nfs/dbraw/zinc/54/49/73/1066544973.db2.gz JPHBPRXQBSUXQK-UHFFFAOYSA-N -2 3 580.084 3.731 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)cc1 ZINC000408693219 1066544904 /nfs/dbraw/zinc/54/49/04/1066544904.db2.gz KTECXNKDFLHYAH-UHFFFAOYSA-N -2 3 559.666 3.932 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)c1 ZINC000408693264 1066544880 /nfs/dbraw/zinc/54/48/80/1066544880.db2.gz LTLCTZAHPJOHCO-UHFFFAOYSA-N -2 3 575.665 3.550 40 0 KHABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCC3)c2)cc1 ZINC000408693272 1066544829 /nfs/dbraw/zinc/54/48/29/1066544829.db2.gz MFMIODBUPBHHHM-UHFFFAOYSA-N -2 3 559.666 3.850 40 0 KHABHL COc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)cc1 ZINC000408693313 1066544998 /nfs/dbraw/zinc/54/49/98/1066544998.db2.gz NREIDSHBDGLGBG-UHFFFAOYSA-N -2 3 545.639 3.541 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1C(=O)N1CCCCC1 ZINC000408693340 1066544397 /nfs/dbraw/zinc/54/43/97/1066544397.db2.gz PDKRNSRTPWKIQB-UHFFFAOYSA-N -2 3 529.640 3.923 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693368 1066544508 /nfs/dbraw/zinc/54/45/08/1066544508.db2.gz QPIZXZONSOZSEH-UHFFFAOYSA-N -2 3 599.609 3.788 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1C(=O)N1CCCC1 ZINC000408693370 1066544238 /nfs/dbraw/zinc/54/42/38/1066544238.db2.gz QPYVBMAMNBVQFL-UHFFFAOYSA-N -2 3 529.640 3.841 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1C(=O)N1CCCC1 ZINC000408693371 1066544483 /nfs/dbraw/zinc/54/44/83/1066544483.db2.gz QRTOHDKUWFTBBU-UHFFFAOYSA-N -2 3 529.640 3.841 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)c(Cl)c3)cc2)cc1C(=O)N1CCOCC1 ZINC000408693412 1066544297 /nfs/dbraw/zinc/54/42/97/1066544297.db2.gz SLIWXAIVFMEZAH-UHFFFAOYSA-N -2 3 580.084 3.731 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCCC4)c3)cc2)c1 ZINC000408693458 1066544861 /nfs/dbraw/zinc/54/48/61/1066544861.db2.gz VNTDEIKUVBRZAC-UHFFFAOYSA-N -2 3 589.692 3.940 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1C(=O)N1CCCC1 ZINC000408693484 1066544424 /nfs/dbraw/zinc/54/44/24/1066544424.db2.gz WVWAKRHUJRLNOA-UHFFFAOYSA-N -2 3 529.640 3.841 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)ccc3C)cc2)cc1C(=O)N1CCOCC1 ZINC000408693489 1066544354 /nfs/dbraw/zinc/54/43/54/1066544354.db2.gz XFFLRRXSCUADIH-UHFFFAOYSA-N -2 3 580.084 3.731 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)N4CCCC4)c3)cc2)cc1 ZINC000408693540 1066544174 /nfs/dbraw/zinc/54/41/74/1066544174.db2.gz ZENSEMDEEMTTMU-UHFFFAOYSA-N -2 3 559.666 3.932 40 0 KHABHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C)c3)cc2)cc1C(=O)N1CCOCC1 ZINC000408714739 1066553444 /nfs/dbraw/zinc/55/34/44/1066553444.db2.gz MPQMSVUSIVFZEL-UHFFFAOYSA-N -2 3 561.707 3.791 40 0 KHABHL CCOc1ccc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(SC)c(C(=O)N4CCOCC4)c3)cc2)cc1 ZINC000408714748 1066553274 /nfs/dbraw/zinc/55/32/74/1066553274.db2.gz NATHHVXWZWYBJV-UHFFFAOYSA-N -2 3 591.733 3.881 40 0 KHABHL COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(SC)c(C(=O)N3CCOCC3)c2)cc1 ZINC000408714894 1066553498 /nfs/dbraw/zinc/55/34/98/1066553498.db2.gz SAOIAUSOUAJSSP-UHFFFAOYSA-N -2 3 591.733 3.800 40 0 KHABHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)cc1C(=O)N1CCOCC1 ZINC000408714995 1066552951 /nfs/dbraw/zinc/55/29/51/1066552951.db2.gz URZQJBVDXWNBAJ-UHFFFAOYSA-N -2 3 561.707 3.791 40 0 KHABHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408715002 1066553013 /nfs/dbraw/zinc/55/30/13/1066553013.db2.gz VMTBZXRHQILHID-UHFFFAOYSA-N -2 3 565.670 3.622 40 0 KHABHL CSc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)cc1C(=O)N1CCOCC1 ZINC000408715017 1066552860 /nfs/dbraw/zinc/55/28/60/1066552860.db2.gz WGBWEYAXYPCARJ-UHFFFAOYSA-N -2 3 561.707 3.791 40 0 KHABHL O=c1/c(=C/c2cc(Br)c([O-])c(Br)c2[O-])sc2nc3cc(Br)cnc3n12 ZINC000408720626 1066557973 /nfs/dbraw/zinc/55/79/73/1066557973.db2.gz ANOQLOOEKPAMMS-MBXJOHMKSA-N -2 3 548.010 3.551 40 0 KHABHL COc1ccc(OC)c([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(OC)c(I)c3)cc2)c1 ZINC000409407841 1066837755 /nfs/dbraw/zinc/83/77/55/1066837755.db2.gz AHNGWEXPNMHEFR-UHFFFAOYSA-N -2 3 604.444 3.919 40 0 KHABHL COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc1I ZINC000409411663 1066834657 /nfs/dbraw/zinc/83/46/57/1066834657.db2.gz YRXCDHAIRKCSNH-UHFFFAOYSA-N -2 3 544.392 3.901 40 0 KHABHL