smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)ccc3C)cc2)S(C)(=O)=O)cc1 ZINC000000659833 551515388 /nfs/dbraw/zinc/51/53/88/551515388.db2.gz ZRUXLLAALZGNBO-UHFFFAOYSA-N -1 1 531.656 3.908 50 0 KHAAMM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)S(C)(=O)=O)c(OC)c1 ZINC000000659869 551515676 /nfs/dbraw/zinc/51/56/76/551515676.db2.gz UGYRKMOMDIXZTG-UHFFFAOYSA-N -1 1 598.497 3.672 50 0 KHAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1)c1ccc2c(c1)OCCO2 ZINC000000681193 551524320 /nfs/dbraw/zinc/52/43/20/551524320.db2.gz FJMBDOWPPTVCGZ-UHFFFAOYSA-N -1 1 525.402 3.822 50 0 KHAAMM COc1ccc(NS(=O)(=O)c2ccc([N-]C(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000000721342 551537787 /nfs/dbraw/zinc/53/77/87/551537787.db2.gz ATHLTWNVPUNNOA-UHFFFAOYSA-N -1 1 549.453 3.949 50 0 KHAAMM O=C(C[C@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001077345 551604897 /nfs/dbraw/zinc/60/48/97/551604897.db2.gz IHJFIXFQVGEXSM-JOCHJYFZSA-N -1 1 501.358 3.663 50 0 KHAAMM O=C(C[C@@]1(O)C(=O)Nc2ccc(Br)cc21)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000001077347 551604873 /nfs/dbraw/zinc/60/48/73/551604873.db2.gz IHJFIXFQVGEXSM-QFIPXVFZSA-N -1 1 501.358 3.663 50 0 KHAAMM CN(c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Br)cc3)cc2)cc1)S(C)(=O)=O ZINC000001111579 551611567 /nfs/dbraw/zinc/61/15/67/551611567.db2.gz ZBAOLUOIKMPKKF-UHFFFAOYSA-N -1 1 538.445 3.898 50 0 KHAAMM COc1cc(NS(=O)(=O)c2ccc([N-]C(NC(=O)c3ccccc3)(C(F)(F)F)C(F)(F)F)cc2)nc(OC)n1 ZINC000001274692 551635463 /nfs/dbraw/zinc/63/54/63/551635463.db2.gz KIPKLJRIRCSRRC-UHFFFAOYSA-N -1 1 579.479 3.957 50 0 KHAAMM COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)c2cc1OC ZINC000001438894 551672444 /nfs/dbraw/zinc/67/24/44/551672444.db2.gz LDLCLQISTOPJFC-UHFFFAOYSA-N -1 1 578.647 3.851 50 0 KHAAMM CCOC(=O)NC([N-]c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F ZINC000002050576 551738557 /nfs/dbraw/zinc/73/85/57/551738557.db2.gz VKLIUPRGYZUSTA-UHFFFAOYSA-N -1 1 515.436 3.873 50 0 KHAAMM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000002099651 551762028 /nfs/dbraw/zinc/76/20/28/551762028.db2.gz VUOFIHCZMOIBFY-HSZRJFAPSA-N -1 1 570.554 3.697 50 0 biogenic KHAAMM COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000002099651 551762025 /nfs/dbraw/zinc/76/20/25/551762025.db2.gz VUOFIHCZMOIBFY-HSZRJFAPSA-N -1 1 570.554 3.697 50 0 biogenic KHAAMM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1 ZINC000002116527 551769403 /nfs/dbraw/zinc/76/94/03/551769403.db2.gz LHOWQEKIAXDDCQ-QFIPXVFZSA-N -1 1 556.527 3.609 50 0 biogenic KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000002120533 551770505 /nfs/dbraw/zinc/77/05/05/551770505.db2.gz CIGRVKKRJYAHLS-WLJFKGHSSA-N -1 1 543.439 3.665 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000002120538 551770485 /nfs/dbraw/zinc/77/04/85/551770485.db2.gz CIGRVKKRJYAHLS-VLOXRPPESA-N -1 1 543.439 3.665 50 0 KHAAMM Cn1nc(-c2ccc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc(Cl)cc3)c2)c2ccccc2c1=O ZINC000002212035 551794234 /nfs/dbraw/zinc/79/42/34/551794234.db2.gz PUSMRUMTOMTXKT-UHFFFAOYSA-N -1 1 511.003 3.891 50 0 KHAAMM Cc1ccc(S(=O)(=O)NCC(=O)OCc2nc(=O)c3c(-c4ccccc4Cl)csc3[n-]2)cc1 ZINC000002618927 552137524 /nfs/dbraw/zinc/13/75/24/552137524.db2.gz DQRVQKVPYWUKDX-UHFFFAOYSA-N -1 1 503.989 3.635 50 0 KHAAMM COC(=O)c1c2c(sc1NC(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc1)CCC2 ZINC000002624336 552138442 /nfs/dbraw/zinc/13/84/42/552138442.db2.gz ZCHDGJJFXNGNFL-UHFFFAOYSA-N -1 1 528.608 3.928 50 0 KHAAMM COc1cccc(-n2c(SCC(=O)c3ccc([O-])cc3O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000002627376 552138861 /nfs/dbraw/zinc/13/88/61/552138861.db2.gz IWNGNRNMUCPEDC-UHFFFAOYSA-N -1 1 540.623 3.579 50 0 KHAAMM Cc1cccc(-n2c(SCC(=O)c3ccc([O-])cc3O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1 ZINC000002639393 552142343 /nfs/dbraw/zinc/14/23/43/552142343.db2.gz XXPJUOGFMWHOLM-UHFFFAOYSA-N -1 1 524.624 3.879 50 0 KHAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccc2c(c1)CCC2 ZINC000002651758 552146885 /nfs/dbraw/zinc/14/68/85/552146885.db2.gz BZDAVJJFFQKQAE-UHFFFAOYSA-N -1 1 508.552 3.543 50 0 KHAAMM O=C(/C=C/c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)OCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000002654788 552148375 /nfs/dbraw/zinc/14/83/75/552148375.db2.gz DEGXOIFJCBOMSR-VGOFMYFVSA-N -1 1 556.543 3.552 50 0 KHAAMM CCCCNC(=O)[N-]S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000002655472 552148822 /nfs/dbraw/zinc/14/88/22/552148822.db2.gz KSRWDFIONMJJHO-UHFFFAOYSA-N -1 1 513.947 3.948 50 0 KHAAMM Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1 ZINC000002709445 552160706 /nfs/dbraw/zinc/16/07/06/552160706.db2.gz UNFDBOIRZDBWMG-UHFFFAOYSA-N -1 1 537.623 3.947 50 0 KHAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)[n-]c2=O)cc1OC ZINC000002712613 552160999 /nfs/dbraw/zinc/16/09/99/552160999.db2.gz BBACIGHPUFATMI-UHFFFAOYSA-N -1 1 524.386 3.659 50 0 KHAAMM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1c(I)cnn1C)CC[C@H](C(C)(C)C)C3 ZINC000002776615 552187458 /nfs/dbraw/zinc/18/74/58/552187458.db2.gz WVKOXTZJUCBGEL-NSHDSACASA-N -1 1 525.416 3.639 50 0 KHAAMM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1c(I)cnn1C)CC[C@@H](C(C)(C)C)C3 ZINC000002776616 552187450 /nfs/dbraw/zinc/18/74/50/552187450.db2.gz WVKOXTZJUCBGEL-LLVKDONJSA-N -1 1 525.416 3.639 50 0 KHAAMM COc1cc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)cc(OC)c1OC ZINC000002856157 552202447 /nfs/dbraw/zinc/20/24/47/552202447.db2.gz UCLILQPNAHWUCL-UHFFFAOYSA-N -1 1 501.586 3.640 50 0 KHAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1Br ZINC000002858768 552203011 /nfs/dbraw/zinc/20/30/11/552203011.db2.gz IZAFHDHKESSHSV-UHFFFAOYSA-N -1 1 503.440 3.823 50 0 KHAAMM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccc2c(c1)OCO2 ZINC000002870403 552206659 /nfs/dbraw/zinc/20/66/59/552206659.db2.gz ZZZIAXPRJWIWPI-UHFFFAOYSA-N -1 1 571.555 3.640 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2)c(OC)c1 ZINC000002884451 552209022 /nfs/dbraw/zinc/20/90/22/552209022.db2.gz JKUDHWJECHEUQE-UHFFFAOYSA-N -1 1 512.993 3.967 50 0 KHAAMM CCc1ccc(CNC(=O)c2ccc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000002912053 552214918 /nfs/dbraw/zinc/21/49/18/552214918.db2.gz YIOFRZMXNFSXAL-UHFFFAOYSA-N -1 1 509.628 3.825 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000002916393 552217191 /nfs/dbraw/zinc/21/71/91/552217191.db2.gz VBKDQAGVGZOXHO-OLROSQPISA-N -1 1 533.831 3.920 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000002916399 552217183 /nfs/dbraw/zinc/21/71/83/552217183.db2.gz VBKDQAGVGZOXHO-ZMUHTPIZSA-N -1 1 533.831 3.920 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002917403 552217966 /nfs/dbraw/zinc/21/79/66/552217966.db2.gz CMCADASIKMXSDU-JCAJYURWSA-N -1 1 513.413 3.575 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000002917407 552217956 /nfs/dbraw/zinc/21/79/56/552217956.db2.gz CMCADASIKMXSDU-JAORQVBISA-N -1 1 513.413 3.575 50 0 KHAAMM COc1ccc(NS(=O)(=O)c2ccc([N-]C(NC(=O)OC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 ZINC000002937653 552227403 /nfs/dbraw/zinc/22/74/03/552227403.db2.gz KXFXPSSIIMSYTA-UHFFFAOYSA-N -1 1 531.435 3.653 50 0 KHAAMM COc1ccc(CCNC(=O)c2ccc(Cn3c(=O)c4ccc(C(=O)[O-])cc4[nH]c3=S)cc2)cc1OC ZINC000002973500 552245230 /nfs/dbraw/zinc/24/52/30/552245230.db2.gz BPBNSQHEZUUSRY-UHFFFAOYSA-N -1 1 519.579 3.795 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1 ZINC000002992712 552251513 /nfs/dbraw/zinc/25/15/13/552251513.db2.gz QATSOCRBAOQMFF-JCAJYURWSA-N -1 1 545.480 3.988 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccc(SC)cc1 ZINC000002992714 552251567 /nfs/dbraw/zinc/25/15/67/552251567.db2.gz QATSOCRBAOQMFF-JAORQVBISA-N -1 1 545.480 3.988 50 0 KHAAMM COc1ccccc1NS(=O)(=O)c1ccc(C)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000003217823 552308431 /nfs/dbraw/zinc/30/84/31/552308431.db2.gz HDIUYVLBADCUAP-UHFFFAOYSA-N -1 1 553.622 3.648 50 0 KHAAMM COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)ccc1C ZINC000003217931 552308620 /nfs/dbraw/zinc/30/86/20/552308620.db2.gz FXHGLZGXPLBGHV-UHFFFAOYSA-N -1 1 553.622 3.648 50 0 KHAAMM Cc1c(NC(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C ZINC000003228708 552314236 /nfs/dbraw/zinc/31/42/36/552314236.db2.gz LDWSSDUMAGMIRS-GOSISDBHSA-N -1 1 552.584 3.608 50 0 KHAAMM Cc1c(NC(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c(=O)n(-c2ccccc2)n1C ZINC000003228709 552314178 /nfs/dbraw/zinc/31/41/78/552314178.db2.gz LDWSSDUMAGMIRS-SFHVURJKSA-N -1 1 552.584 3.608 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC)cc3S(=O)(=O)N3CCCCC3)c2)cc1 ZINC000003247161 552321016 /nfs/dbraw/zinc/32/10/16/552321016.db2.gz ZLWSAMSPBIWBAF-UHFFFAOYSA-N -1 1 559.666 3.932 50 0 KHAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)Nc1ccccc1OC(F)F ZINC000003271677 552332022 /nfs/dbraw/zinc/33/20/22/552332022.db2.gz MEGZFEDFBICDIS-UHFFFAOYSA-N -1 1 534.493 3.656 50 0 KHAAMM COc1cc(C(=O)NC(=S)Nc2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)cc(OC)c1OC ZINC000003281372 552336197 /nfs/dbraw/zinc/33/61/97/552336197.db2.gz VKIVAOGDEJHKLP-UHFFFAOYSA-N -1 1 519.576 3.779 50 0 KHAAMM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1 ZINC000003284172 552336931 /nfs/dbraw/zinc/33/69/31/552336931.db2.gz AYSHBHFQYGSQRV-UHFFFAOYSA-N -1 1 541.449 3.856 50 0 KHAAMM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)c2)cc1 ZINC000003316091 552353952 /nfs/dbraw/zinc/35/39/52/552353952.db2.gz AQGBWBGRXSLSPZ-UHFFFAOYSA-N -1 1 534.594 3.714 50 0 KHAAMM O=S(=O)([N-]c1ccc(F)cc1S(=O)(=O)Nc1ccc(Br)cc1)c1ccc2c(c1)OCCO2 ZINC000003316117 552353965 /nfs/dbraw/zinc/35/39/65/552353965.db2.gz REQUZAAUWWXKIT-UHFFFAOYSA-N -1 1 543.392 3.961 50 0 KHAAMM CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)c1C ZINC000003331296 552359554 /nfs/dbraw/zinc/35/95/54/552359554.db2.gz XBHOZJJKIOKOGL-GOSISDBHSA-N -1 1 533.430 3.844 50 0 KHAAMM CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)[C@@H]([N-]S(=O)(=O)c2c(Cl)cccc2Cl)C(C)C)c1C ZINC000003331298 552359595 /nfs/dbraw/zinc/35/95/95/552359595.db2.gz XBHOZJJKIOKOGL-SFHVURJKSA-N -1 1 533.430 3.844 50 0 KHAAMM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000003335658 552360797 /nfs/dbraw/zinc/36/07/97/552360797.db2.gz LXKSCQZASMRJAN-UHFFFAOYSA-N -1 1 529.521 3.686 50 0 KHAAMM CCOc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C)on2)cc1 ZINC000003356655 552369338 /nfs/dbraw/zinc/36/93/38/552369338.db2.gz AVECTAYKORBXBN-UHFFFAOYSA-N -1 1 516.395 3.746 50 0 KHAAMM CC(C)C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000003359317 552370291 /nfs/dbraw/zinc/37/02/91/552370291.db2.gz XZNUAPROBQNHKG-IBGZPJMESA-N -1 1 513.490 3.954 50 0 KHAAMM CC(C)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000003359319 552370302 /nfs/dbraw/zinc/37/03/02/552370302.db2.gz XZNUAPROBQNHKG-LJQANCHMSA-N -1 1 513.490 3.954 50 0 KHAAMM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000003361279 552371191 /nfs/dbraw/zinc/37/11/91/552371191.db2.gz PXYVZDFYJYVEML-UHFFFAOYSA-N -1 1 515.657 3.671 50 0 KHAAMM Cc1c(NC(=O)COC(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000003363812 552372502 /nfs/dbraw/zinc/37/25/02/552372502.db2.gz KWIHTUVWZRHCGZ-UHFFFAOYSA-N -1 1 548.621 3.698 50 0 KHAAMM COC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)[N-]c4cccc(C)c4)cc32)c1C ZINC000003376114 552376365 /nfs/dbraw/zinc/37/63/65/552376365.db2.gz GMQVJEIOPDFQTP-QGZVFWFLSA-N -1 1 565.604 3.797 50 0 KHAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)O[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)ccc2C)c1 ZINC000003376333 552376610 /nfs/dbraw/zinc/37/66/10/552376610.db2.gz HXHLOTZJJVFSTN-GOSISDBHSA-N -1 1 510.568 3.695 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)NCc4ccc5c(c4)OCO5)nc3c2)cc1 ZINC000003379546 552377706 /nfs/dbraw/zinc/37/77/06/552377706.db2.gz POBRSSRKYVPOQU-UHFFFAOYSA-N -1 1 527.580 3.774 50 0 KHAAMM O=C(COC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)Nc1ccc(OC(F)F)cc1 ZINC000003382024 552378202 /nfs/dbraw/zinc/37/82/02/552378202.db2.gz VURCTRDIDYBZQF-UHFFFAOYSA-N -1 1 562.172 3.818 50 0 KHAAMM CCOC(=O)c1sc2nc3c(SCC(=O)[O-])cc(C(=O)c4cc(F)ccc4O)cn3c(=O)c2c1C ZINC000003426064 552384432 /nfs/dbraw/zinc/38/44/32/552384432.db2.gz OIRPHUSVXRQJFQ-UHFFFAOYSA-N -1 1 516.528 3.647 50 0 KHAAMM NS(=O)(=O)c1ccc(CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(OCc4ccccc4)cc3)c2)cc1 ZINC000003428922 552385015 /nfs/dbraw/zinc/38/50/15/552385015.db2.gz FZVIOHIZTFKFKD-UHFFFAOYSA-N -1 1 551.646 3.644 50 0 KHAAMM 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CCOC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3oc4cc(-n5cnnn5)ccc4c3c2)cc1OC ZINC000012413609 553364482 /nfs/dbraw/zinc/36/44/82/553364482.db2.gz UKAIBEITRDJJGI-UHFFFAOYSA-N -1 1 508.516 3.940 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)N2CCOCC2)cc1 ZINC000012521246 553382566 /nfs/dbraw/zinc/38/25/66/553382566.db2.gz NJQFZLSGGKCHBJ-AREMUKBSSA-N -1 1 509.628 3.608 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)N2CCOCC2)cc1 ZINC000012521247 553382510 /nfs/dbraw/zinc/38/25/10/553382510.db2.gz NJQFZLSGGKCHBJ-SANMLTNESA-N -1 1 509.628 3.608 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1 ZINC000012521323 553382853 /nfs/dbraw/zinc/38/28/53/553382853.db2.gz MMTFGBHMUAWHAH-AREMUKBSSA-N -1 1 527.618 3.747 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)c(F)c3)c2)N2CCOCC2)cc1 ZINC000012521324 553382851 /nfs/dbraw/zinc/38/28/51/553382851.db2.gz MMTFGBHMUAWHAH-SANMLTNESA-N -1 1 527.618 3.747 50 0 KHAAMM COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C)cc4)c3)CC2)c1 ZINC000012521378 553382814 /nfs/dbraw/zinc/38/28/14/553382814.db2.gz COYPWIYGWOLNED-UHFFFAOYSA-N -1 1 509.628 3.771 50 0 KHAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522082 553382960 /nfs/dbraw/zinc/38/29/60/553382960.db2.gz KARREUPFQGNVIM-QFIPXVFZSA-N -1 1 526.062 3.725 50 0 KHAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1 ZINC000012522083 553382878 /nfs/dbraw/zinc/38/28/78/553382878.db2.gz KARREUPFQGNVIM-JOCHJYFZSA-N -1 1 526.062 3.725 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1 ZINC000012525998 553383965 /nfs/dbraw/zinc/38/39/65/553383965.db2.gz RMOSDVUEZXWWNB-HSZRJFAPSA-N -1 1 515.657 3.751 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1 ZINC000012525999 553383954 /nfs/dbraw/zinc/38/39/54/553383954.db2.gz RMOSDVUEZXWWNB-QHCPKHFHSA-N -1 1 515.657 3.751 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1 ZINC000012526169 553384089 /nfs/dbraw/zinc/38/40/89/553384089.db2.gz YTEBGZCBMQNBSS-AREMUKBSSA-N -1 1 527.618 3.747 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCOCC2)cc1 ZINC000012526170 553384235 /nfs/dbraw/zinc/38/42/35/553384235.db2.gz YTEBGZCBMQNBSS-SANMLTNESA-N -1 1 527.618 3.747 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)N2CCOCC2)cc1 ZINC000012526217 553384200 /nfs/dbraw/zinc/38/42/00/553384200.db2.gz AMQMOQQOQDFLQS-AREMUKBSSA-N -1 1 509.628 3.608 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)N2CCOCC2)cc1 ZINC000012526218 553384228 /nfs/dbraw/zinc/38/42/28/553384228.db2.gz AMQMOQQOQDFLQS-SANMLTNESA-N -1 1 509.628 3.608 50 0 KHAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2)cc1 ZINC000012526260 553384221 /nfs/dbraw/zinc/38/42/21/553384221.db2.gz SJBRNPKDULJKAM-HSZRJFAPSA-N -1 1 513.641 3.555 50 0 KHAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2)cc1 ZINC000012526261 553384146 /nfs/dbraw/zinc/38/41/46/553384146.db2.gz SJBRNPKDULJKAM-QHCPKHFHSA-N -1 1 513.641 3.555 50 0 KHAAMM CCN(CC(=O)NCc1ccc(Cl)cc1)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000012526378 553384169 /nfs/dbraw/zinc/38/41/69/553384169.db2.gz XGCGAOQQEBSACE-UHFFFAOYSA-N -1 1 516.019 3.928 50 0 KHAAMM CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 ZINC000012526460 553384161 /nfs/dbraw/zinc/38/41/61/553384161.db2.gz GZQLCHVPTZLZDM-UHFFFAOYSA-N -1 1 509.584 3.799 50 0 KHAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)c1 ZINC000012532662 553386807 /nfs/dbraw/zinc/38/68/07/553386807.db2.gz XCHSDGBAYAHVRR-UHFFFAOYSA-N -1 1 525.627 3.747 50 0 KHAAMM CCCCc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NCc3ccco3)c2)cc1 ZINC000012533230 553387120 /nfs/dbraw/zinc/38/71/20/553387120.db2.gz DDRBVZJPDIUSHB-UHFFFAOYSA-N -1 1 513.572 3.606 50 0 KHAAMM Cc1ccc(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)cc1S(=O)(=O)N(C)C ZINC000012533595 553387424 /nfs/dbraw/zinc/38/74/24/553387424.db2.gz APSDJAKNWVAKPD-UHFFFAOYSA-N -1 1 508.021 3.952 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1 ZINC000012536072 553387668 /nfs/dbraw/zinc/38/76/68/553387668.db2.gz PCRQPURVNKEONC-UHFFFAOYSA-N -1 1 501.630 3.726 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C)c3)c2)N2CCOCC2)cc1 ZINC000012536178 553387563 /nfs/dbraw/zinc/38/75/63/553387563.db2.gz GNHRLTZTZZPKML-AREMUKBSSA-N -1 1 509.628 3.608 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(C)c3)c2)N2CCOCC2)cc1 ZINC000012536179 553387657 /nfs/dbraw/zinc/38/76/57/553387657.db2.gz GNHRLTZTZZPKML-SANMLTNESA-N -1 1 509.628 3.608 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(CC)CC(=O)NCc3cccs3)cc2)cc1 ZINC000012536205 553387650 /nfs/dbraw/zinc/38/76/50/553387650.db2.gz LQYGMBBPIAMARJ-UHFFFAOYSA-N -1 1 501.630 3.726 50 0 KHAAMM CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(C)=O)cc2)cc1 ZINC000012536241 553387860 /nfs/dbraw/zinc/38/78/60/553387860.db2.gz ZDZBNRXAUCJYHV-UHFFFAOYSA-N -1 1 509.584 3.799 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)Nc3ccc(OC)cc3OC)cc2)cc1 ZINC000012540308 553388864 /nfs/dbraw/zinc/38/88/64/553388864.db2.gz NSZNHODRPHYOQA-UHFFFAOYSA-N -1 1 514.556 3.699 50 0 KHAAMM COc1ccccc1NS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2cc(NC(C)=O)ccc2OC)c1 ZINC000012546656 553391884 /nfs/dbraw/zinc/39/18/84/553391884.db2.gz VIGMBKUJBPVGAT-UHFFFAOYSA-N -1 1 519.601 3.572 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc[n+]([O-])c3)ccc2C)cc1Br ZINC000012566314 553397018 /nfs/dbraw/zinc/39/70/18/553397018.db2.gz DFRZZNMZRIUNLI-UHFFFAOYSA-N -1 1 506.378 3.843 50 0 KHAAMM COc1ccc(/C=C/C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000012570282 553398286 /nfs/dbraw/zinc/39/82/86/553398286.db2.gz NLOMXPSUFKYGKP-LHHJGKSTSA-N -1 1 523.611 3.993 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2)cc1 ZINC000012616552 553402705 /nfs/dbraw/zinc/40/27/05/553402705.db2.gz PJDIJWZIGGGXPJ-UHFFFAOYSA-N -1 1 510.355 3.993 50 0 KHAAMM CN(C)S(=O)(=O)c1cccc(NC(=S)Nc2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000012624123 553404519 /nfs/dbraw/zinc/40/45/19/553404519.db2.gz HXJKZGXJBGGBEJ-UHFFFAOYSA-N -1 1 508.622 3.686 50 0 KHAAMM O=C(COC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000012693026 553413023 /nfs/dbraw/zinc/41/30/23/553413023.db2.gz IPJBKBAGDOTTHK-UHFFFAOYSA-N -1 1 500.916 3.511 50 0 KHAAMM COc1cc(C(=O)Nc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2C)ccc1OCC(N)=O ZINC000012732244 553420523 /nfs/dbraw/zinc/42/05/23/553420523.db2.gz SSCLRRSPTJQWHS-UHFFFAOYSA-N -1 1 503.964 3.574 50 0 KHAAMM Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1 ZINC000012922869 553427537 /nfs/dbraw/zinc/42/75/37/553427537.db2.gz WYSYZZLFYUJYHW-QFIPXVFZSA-N -1 1 521.643 3.518 50 0 KHAAMM Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)cc1 ZINC000012922875 553427523 /nfs/dbraw/zinc/42/75/23/553427523.db2.gz WYSYZZLFYUJYHW-JOCHJYFZSA-N -1 1 521.643 3.518 50 0 KHAAMM COc1cc(C(=O)Nc2ccc(C)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)ccc1OCC(N)=O ZINC000013112487 553448424 /nfs/dbraw/zinc/44/84/24/553448424.db2.gz VTCWJBPXSHBVKD-UHFFFAOYSA-N -1 1 503.964 3.574 50 0 KHAAMM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc4C3)c2)cc1 ZINC000013120557 553449358 /nfs/dbraw/zinc/44/93/58/553449358.db2.gz BKMFTRTXVICGQY-UHFFFAOYSA-N -1 1 505.017 3.743 50 0 KHAAMM CCCn1nc(C(=O)Nc2cc(S(=O)(=O)Nc3ccc(OC)cc3)ccc2[O-])c2ccccc2c1=O ZINC000013129284 553450607 /nfs/dbraw/zinc/45/06/07/553450607.db2.gz QFLPSZWUKLFWDO-UHFFFAOYSA-N -1 1 508.556 3.574 50 0 KHAAMM Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)Cc4sc(N5CCCC5)nc4[O-])cc3)CC2)c1C ZINC000013129841 553450988 /nfs/dbraw/zinc/45/09/88/553450988.db2.gz NZJXQKBXHUFTCL-DEOSSOPVSA-N -1 1 519.671 3.688 50 0 KHAAMM Cc1cccc(N2CCN(C(=O)c3ccc(NC(=O)Cc4sc(N5CCCC5)nc4[O-])cc3)CC2)c1C ZINC000013129842 553450995 /nfs/dbraw/zinc/45/09/95/553450995.db2.gz NZJXQKBXHUFTCL-XMMPIXPASA-N -1 1 519.671 3.688 50 0 KHAAMM O=C(CNC(=O)c1ccccc1F)Nc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000013135373 553452650 /nfs/dbraw/zinc/45/26/50/553452650.db2.gz YGCOJPHCMBQVAR-UHFFFAOYSA-N -1 1 506.353 3.758 50 0 KHAAMM COc1ccc(CCC(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)cc1 ZINC000013138180 553453633 /nfs/dbraw/zinc/45/36/33/553453633.db2.gz UQRHWXZANLEVBG-UHFFFAOYSA-N -1 1 525.627 3.913 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(N4CCOCC4)cc3)c([N+](=O)[O-])c2)cc1 ZINC000013139704 1066210335 /nfs/dbraw/zinc/21/03/35/1066210335.db2.gz ROIMASVNCNBDNT-UHFFFAOYSA-N -1 1 511.560 3.687 50 0 KHAAMM CCOC(=O)C1=C(NC(=O)c2cccc(S(=O)(=O)NCc3ccccc3)c2)[N-]c2ccccc2N=C1C ZINC000013140369 553454175 /nfs/dbraw/zinc/45/41/75/553454175.db2.gz GEXKXWIHCSGQOV-UHFFFAOYSA-N -1 1 518.595 3.888 50 0 KHAAMM NS(=O)(=O)c1cc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)ccc1Cl ZINC000013146356 553455276 /nfs/dbraw/zinc/45/52/76/553455276.db2.gz AMJSMDZRZVAKCH-UHFFFAOYSA-N -1 1 500.385 3.694 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2N2CCOCC2)cc1 ZINC000013147614 553455463 /nfs/dbraw/zinc/45/54/63/553455463.db2.gz VODYHGXTMGSQAY-UHFFFAOYSA-N -1 1 520.611 3.995 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc1 ZINC000013147742 553455683 /nfs/dbraw/zinc/45/56/83/553455683.db2.gz ORAWHJGMAZOYCA-UHFFFAOYSA-N -1 1 512.540 3.712 50 0 KHAAMM Cc1ccc(-n2c(SC[C@@H]3[N-]S(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2F)cc1 ZINC000013148617 553456024 /nfs/dbraw/zinc/45/60/24/553456024.db2.gz YVAJWTCZJAQVHY-OAQYLSRUSA-N -1 1 500.625 3.923 50 0 KHAAMM Cc1ccc(-n2c(SC[C@H]3[N-]S(=O)(=O)N=C4CCCCCN43)nnc2-c2ccccc2F)cc1 ZINC000013148618 553456004 /nfs/dbraw/zinc/45/60/04/553456004.db2.gz YVAJWTCZJAQVHY-NRFANRHFSA-N -1 1 500.625 3.923 50 0 KHAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)CCS(=O)(=O)c1ccccc1 ZINC000013149910 553456481 /nfs/dbraw/zinc/45/64/81/553456481.db2.gz FBVIINSLTINJLC-UHFFFAOYSA-N -1 1 509.005 3.952 50 0 KHAAMM CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000013525052 553468826 /nfs/dbraw/zinc/46/88/26/553468826.db2.gz QOSFOORDSIVNAK-UHFFFAOYSA-N -1 1 503.646 3.729 50 0 KHAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000013817416 553492974 /nfs/dbraw/zinc/49/29/74/553492974.db2.gz BITMRRAXHAAVAT-WVXBCFDCSA-N -1 1 519.561 3.768 50 0 KHAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000013817419 553492909 /nfs/dbraw/zinc/49/29/09/553492909.db2.gz BITMRRAXHAAVAT-DJUQAAIZSA-N -1 1 519.561 3.768 50 0 KHAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(Cc2ccccc2)C1=O ZINC000013817422 553492878 /nfs/dbraw/zinc/49/28/78/553492878.db2.gz BITMRRAXHAAVAT-YUDQIZAISA-N -1 1 519.561 3.768 50 0 KHAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1NC(=O)c1cccc(S(=O)(=O)N(C)C)c1 ZINC000014077381 553499830 /nfs/dbraw/zinc/49/98/30/553499830.db2.gz RCKMEQVYWFIETP-UHFFFAOYSA-N -1 1 508.021 3.952 50 0 KHAAMM CC(=O)NCCNC(=O)c1cc(NCc2ccc(Cl)cc2)cc(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000014531499 1066854842 /nfs/dbraw/zinc/85/48/42/1066854842.db2.gz KNRWGKRPNJIFHX-UHFFFAOYSA-N -1 1 515.035 3.927 50 0 KHAAMM CC(=O)NCCNC(=O)c1cc(NCc2ccc(F)cc2F)cc(S(=O)(=O)[N-]c2ccccc2C)c1 ZINC000014533863 1066855039 /nfs/dbraw/zinc/85/50/39/1066855039.db2.gz QPCVVYSOZSRJDS-UHFFFAOYSA-N -1 1 516.570 3.552 50 0 KHAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2ccc(F)cc2)cc1 ZINC000015838068 553537504 /nfs/dbraw/zinc/53/75/04/553537504.db2.gz VZJAYVIRQNDOOF-UHFFFAOYSA-N -1 1 513.572 3.769 50 0 KHAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2ccccc2C)cc1 ZINC000015838070 553537627 /nfs/dbraw/zinc/53/76/27/553537627.db2.gz IYYZYIFOZKZKBD-UHFFFAOYSA-N -1 1 509.609 3.939 50 0 KHAAMM Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[n-]c2S(=O)(=O)CC(=O)Nc2cccc(F)c2)cc1 ZINC000015838072 553537602 /nfs/dbraw/zinc/53/76/02/553537602.db2.gz PDJKLJVJDJRCBE-UHFFFAOYSA-N -1 1 513.572 3.769 50 0 KHAAMM CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1cc(C(C)(C)C)ccc1C ZINC000015912485 553541663 /nfs/dbraw/zinc/54/16/63/553541663.db2.gz NCZRJWLRFREIKR-UHFFFAOYSA-N -1 1 523.721 3.960 50 0 KHAAMM COc1ccccc1NS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000015940641 553543214 /nfs/dbraw/zinc/54/32/14/553543214.db2.gz UXWOINIJVVABCO-UHFFFAOYSA-N -1 1 504.586 3.920 50 0 KHAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(S(=O)(=O)Nc2ccc(C)cc2C)ccc1C ZINC000015980760 553548617 /nfs/dbraw/zinc/54/86/17/553548617.db2.gz QIIDKVSQIJICAP-UHFFFAOYSA-N -1 1 504.586 3.920 50 0 KHAAMM CCOC(=O)c1oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)cc2c1C ZINC000016683020 553572696 /nfs/dbraw/zinc/57/26/96/553572696.db2.gz OUBKKILKRIIGDQ-UHFFFAOYSA-N -1 1 526.615 3.899 50 0 KHAAMM CC(C)CCCn1c(=O)[nH]c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC(C)C)c(=O)c32)c1=O ZINC000018039712 553601988 /nfs/dbraw/zinc/60/19/88/553601988.db2.gz LEZQFTRFGQNYHH-IBGZPJMESA-N -1 1 510.591 3.663 50 0 KHAAMM CC(C)CCCn1c(=O)[nH]c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC(C)C)c(=O)c32)c1=O ZINC000018039713 553602245 /nfs/dbraw/zinc/60/22/45/553602245.db2.gz LEZQFTRFGQNYHH-LJQANCHMSA-N -1 1 510.591 3.663 50 0 KHAAMM CCOC(=O)C1=C(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)[N-]c2ccccc2N=C1C ZINC000018089898 553604172 /nfs/dbraw/zinc/60/41/72/553604172.db2.gz TZHOZRFEMGGVER-UHFFFAOYSA-N -1 1 517.007 3.847 50 0 KHAAMM CCOC(=O)c1c(C)oc2ccc(S(=O)(=O)[N-]c3cc4c(cc3N3CCCCC3)n(C)c(=O)n4C)cc21 ZINC000020178155 553602666 /nfs/dbraw/zinc/60/26/66/553602666.db2.gz JTRUVJBLLAPCRP-UHFFFAOYSA-N -1 1 526.615 3.899 50 0 KHAAMM Cc1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)cc1F ZINC000020355895 553641909 /nfs/dbraw/zinc/64/19/09/553641909.db2.gz KGKQDRVDKHAUBK-UHFFFAOYSA-N -1 1 512.382 3.544 50 0 KHAAMM Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2C)cc1 ZINC000020481931 553658049 /nfs/dbraw/zinc/65/80/49/553658049.db2.gz SVDROTLGFZLTFC-UHFFFAOYSA-N -1 1 507.612 3.791 50 0 KHAAMM COc1cc(-c2nc3sc4c(c3c(=O)[n-]2)CCCC4)ccc1OCc1cc(=O)n2nc(C)sc2n1 ZINC000020858741 553700251 /nfs/dbraw/zinc/70/02/51/553700251.db2.gz HINAQGCWOXEPOG-UHFFFAOYSA-N -1 1 507.597 3.891 50 0 KHAAMM COc1cc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccc(F)cc2)CC3)cc(OC)c1OC ZINC000021526171 553710483 /nfs/dbraw/zinc/71/04/83/553710483.db2.gz IACFONYRNDOCKC-UHFFFAOYSA-N -1 1 514.579 3.636 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3[nH]c(C)c(C(C)=O)c3C)ccc2N2CCOCC2)cc1 ZINC000025395394 553807892 /nfs/dbraw/zinc/80/78/92/553807892.db2.gz VWNSOUQGTSFXLR-UHFFFAOYSA-N -1 1 526.615 3.732 50 0 KHAAMM C[C@@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@@H]1CCCO1 ZINC000025397619 553808413 /nfs/dbraw/zinc/80/84/13/553808413.db2.gz FRQDRJVGBKIXPP-CJNGLKHVSA-N -1 1 501.388 3.635 50 0 KHAAMM C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@@H]1CCCO1 ZINC000025397625 553808438 /nfs/dbraw/zinc/80/84/38/553808438.db2.gz FRQDRJVGBKIXPP-BBRMVZONSA-N -1 1 501.388 3.635 50 0 KHAAMM C[C@@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@H]1CCCO1 ZINC000025397631 553808396 /nfs/dbraw/zinc/80/83/96/553808396.db2.gz FRQDRJVGBKIXPP-CZUORRHYSA-N -1 1 501.388 3.635 50 0 KHAAMM C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)C(=O)NC[C@H]1CCCO1 ZINC000025397637 553808428 /nfs/dbraw/zinc/80/84/28/553808428.db2.gz FRQDRJVGBKIXPP-XJKSGUPXSA-N -1 1 501.388 3.635 50 0 KHAAMM CCCN(CC(=O)Nc1ccccc1OC)C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000032721201 553873796 /nfs/dbraw/zinc/87/37/96/553873796.db2.gz NTHJLQYJRPEQPJ-UHFFFAOYSA-N -1 1 511.600 3.996 50 0 KHAAMM COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c(OC)c1 ZINC000032727328 553873811 /nfs/dbraw/zinc/87/38/11/553873811.db2.gz IGATZUHPSWNLFO-QHCPKHFHSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1ccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c(OC)c1 ZINC000032727330 553873865 /nfs/dbraw/zinc/87/38/65/553873865.db2.gz IGATZUHPSWNLFO-HSZRJFAPSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1ccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c(OC)c1 ZINC000032727333 553873843 /nfs/dbraw/zinc/87/38/43/553873843.db2.gz YZEMMOWAEJDLFM-QHCPKHFHSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1ccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c(OC)c1 ZINC000032727336 553873887 /nfs/dbraw/zinc/87/38/87/553873887.db2.gz YZEMMOWAEJDLFM-HSZRJFAPSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1cccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1OC ZINC000032735831 553874245 /nfs/dbraw/zinc/87/42/45/553874245.db2.gz GDMGHVASSKECIA-QFIPXVFZSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1cccc(CN(C)C(=O)c2ccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])cc2)c1OC ZINC000032735832 553874317 /nfs/dbraw/zinc/87/43/17/553874317.db2.gz GDMGHVASSKECIA-JOCHJYFZSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1cccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c1OC ZINC000032735833 553874258 /nfs/dbraw/zinc/87/42/58/553874258.db2.gz XKKQHZYTRDZPMR-QFIPXVFZSA-N -1 1 524.643 3.789 50 0 KHAAMM COc1cccc(CN(C)C(=O)c2cccc(NC(=O)Cc3sc(N4CCCCC4)nc3[O-])c2)c1OC ZINC000032735834 553874272 /nfs/dbraw/zinc/87/42/72/553874272.db2.gz XKKQHZYTRDZPMR-JOCHJYFZSA-N -1 1 524.643 3.789 50 0 KHAAMM CC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4ccc(Br)cc4)ccc3n2)CC1 ZINC000032985161 553885609 /nfs/dbraw/zinc/88/56/09/553885609.db2.gz IBPHGTJIXPYBIX-UHFFFAOYSA-N -1 1 519.421 3.638 50 0 KHAAMM COc1ccc(OC)c(CN2CCN(C(=O)c3cccc(S(=O)(=O)[N-]c4ccc(F)cc4)c3)CC2)c1 ZINC000033024176 553888808 /nfs/dbraw/zinc/88/88/08/553888808.db2.gz JUIWZSQCJPGWTN-UHFFFAOYSA-N -1 1 513.591 3.602 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C)c3C)cc2)N2CCOCC2)cc1 ZINC000033026074 553890447 /nfs/dbraw/zinc/89/04/47/553890447.db2.gz BOYJRZOAUUCRBE-HHHXNRCGSA-N -1 1 523.655 3.916 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C)c3C)cc2)N2CCOCC2)cc1 ZINC000033026077 553890479 /nfs/dbraw/zinc/89/04/79/553890479.db2.gz BOYJRZOAUUCRBE-MHZLTWQESA-N -1 1 523.655 3.916 50 0 KHAAMM COc1ccc([C@@H](CNC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)N2CCOCC2)cc1 ZINC000033026123 553890404 /nfs/dbraw/zinc/89/04/04/553890404.db2.gz NEHVUHZXAHHLRK-HHHXNRCGSA-N -1 1 523.655 3.916 50 0 KHAAMM COc1ccc([C@H](CNC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C)c3)ccc2C)N2CCOCC2)cc1 ZINC000033026126 553890677 /nfs/dbraw/zinc/89/06/77/553890677.db2.gz NEHVUHZXAHHLRK-MHZLTWQESA-N -1 1 523.655 3.916 50 0 KHAAMM O=C(c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1)N1CCN(c2ccccc2O)CC1 ZINC000033028042 553891276 /nfs/dbraw/zinc/89/12/76/553891276.db2.gz VWJYGMYGEQBDKD-UHFFFAOYSA-N -1 1 516.417 3.918 50 0 KHAAMM CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccccc2OC)CC3)cc1 ZINC000033331777 553921191 /nfs/dbraw/zinc/92/11/91/553921191.db2.gz IQCYDBNJLOERRG-UHFFFAOYSA-N -1 1 508.600 3.657 50 0 KHAAMM CCOC(=O)c1ccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2cccc(OC)c2)CC3)cc1 ZINC000033331809 553921211 /nfs/dbraw/zinc/92/12/11/553921211.db2.gz QPKFLCSSYHJTMZ-UHFFFAOYSA-N -1 1 508.600 3.657 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3[O-])c(=O)n2[C@@H]1c1ccc2c(c1)OCO2 ZINC000033353460 553925458 /nfs/dbraw/zinc/92/54/58/553925458.db2.gz PXTZYKZMYDVBHH-RTXJXEIKSA-N -1 1 669.291 3.600 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(I)c3[O-])c(=O)n2[C@H]1c1ccc2c(c1)OCO2 ZINC000033353461 553925431 /nfs/dbraw/zinc/92/54/31/553925431.db2.gz PXTZYKZMYDVBHH-FFMVHGEESA-N -1 1 669.291 3.600 50 0 KHAAMM O=C(c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(F)cc2)c1)N1CCN(c2ccccn2)CC1 ZINC000033357132 553946756 /nfs/dbraw/zinc/94/67/56/553946756.db2.gz GKBINBMSSGNPTI-NOZRDPDXSA-N -1 1 628.730 3.769 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1cccc(Br)c1 ZINC000033357540 553948970 /nfs/dbraw/zinc/94/89/70/553948970.db2.gz DLRQINXMMRZTCZ-UHFFFAOYSA-N -1 1 559.261 3.859 50 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3.969 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1 ZINC000038140764 554264142 /nfs/dbraw/zinc/26/41/42/554264142.db2.gz KEGFBNVVYCBHPP-MHZLTWQESA-N -1 1 539.654 3.698 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)c2)cc1 ZINC000038140765 554264187 /nfs/dbraw/zinc/26/41/87/554264187.db2.gz KEGFBNVVYCBHPP-HHHXNRCGSA-N -1 1 539.654 3.698 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1 ZINC000038140784 554264148 /nfs/dbraw/zinc/26/41/48/554264148.db2.gz YECBZFDEAJOIFH-MHZLTWQESA-N -1 1 539.654 3.698 50 0 KHAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1 ZINC000038140785 554264146 /nfs/dbraw/zinc/26/41/46/554264146.db2.gz YECBZFDEAJOIFH-HHHXNRCGSA-N -1 1 539.654 3.698 50 0 KHAAMM Cc1c([N-]S(=O)(=O)c2cc(C(=O)NC[C@@H]3CCCO3)cc(Cl)c2Cl)c(=O)n(-c2ccccc2)n1C ZINC000038152799 554273087 /nfs/dbraw/zinc/27/30/87/554273087.db2.gz UPAGJRLZBSXYSZ-KRWDZBQOSA-N -1 1 539.441 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1 531.656 3.908 50 0 KHAAMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000059652371 554419851 /nfs/dbraw/zinc/41/98/51/554419851.db2.gz SHPQULPKYBQCHD-UHFFFAOYSA-N -1 1 540.406 3.577 50 0 KHAAMM CS(=O)(=O)c1cccc(-c2nnc(NC(=O)c3cccc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)o2)c1 ZINC000060263615 554504435 /nfs/dbraw/zinc/50/44/35/554504435.db2.gz UUCFAFIWTTWBAW-UHFFFAOYSA-N -1 1 532.987 3.847 50 0 KHAAMM COc1cccc(NC(=O)CN(C)C(=O)c2cccc([N-]S(=O)(=O)c3ccc(Br)cc3)c2)c1 ZINC000066138376 554529095 /nfs/dbraw/zinc/52/90/95/554529095.db2.gz GSZIEYWHCINTGT-UHFFFAOYSA-N -1 1 532.416 3.969 50 0 KHAAMM COc1cc(-c2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])c3ccccc3n2)cc(OC)c1OC ZINC000066166649 554529383 /nfs/dbraw/zinc/52/93/83/554529383.db2.gz LSIXKWPWKOHOKI-UHFFFAOYSA-N -1 1 579.631 3.906 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1 ZINC000095568443 553704821 /nfs/dbraw/zinc/70/48/21/553704821.db2.gz JZGFAUSMXWLLQE-MHZLTWQESA-N -1 1 539.654 3.698 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H](c3ccc(OC)cc3)N3CCOCC3)cc2)cc1 ZINC000095568444 553704765 /nfs/dbraw/zinc/70/47/65/553704765.db2.gz JZGFAUSMXWLLQE-HHHXNRCGSA-N -1 1 539.654 3.698 50 0 KHAAMM CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000095568823 553704793 /nfs/dbraw/zinc/70/47/93/553704793.db2.gz DYZCZKSFHSSTFH-UHFFFAOYSA-N -1 1 548.408 3.675 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCc3ccc(OC)c(OC)c3)ccc2N2CCOCC2)cc1 ZINC000095600114 553705328 /nfs/dbraw/zinc/70/53/28/553705328.db2.gz LORQAMPUISCWOM-UHFFFAOYSA-N -1 1 555.653 3.921 50 0 KHAAMM CCCn1c(C(=O)NCCN2CCOCC2)cc2cc([N-]S(=O)(=O)c3ccc(Cl)cc3)ccc21 ZINC000096277671 553734328 /nfs/dbraw/zinc/73/43/28/553734328.db2.gz PKTKAUONPFGEKC-UHFFFAOYSA-N -1 1 505.040 3.568 50 0 KHAAMM CCn1c(C(=O)NCCN2CCOCC2)cc2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 ZINC000096277680 553734588 /nfs/dbraw/zinc/73/45/88/553734588.db2.gz RKLXBGQAAAWVGF-UHFFFAOYSA-N -1 1 512.676 3.822 50 0 KHAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)cc1Cl ZINC000096324082 553752063 /nfs/dbraw/zinc/75/20/63/553752063.db2.gz MNWJRNAMMKEIPD-UHFFFAOYSA-N -1 1 510.037 3.928 50 0 KHAAMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3Br)cc2)cc1 ZINC000097940303 553764391 /nfs/dbraw/zinc/76/43/91/553764391.db2.gz IOTGNZOEPAOHLT-UHFFFAOYSA-N -1 1 619.313 3.677 50 0 KHAAMM CCOC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=S)N2[N-]C(=O)c2cccs2)cc1 ZINC000097952061 553812942 /nfs/dbraw/zinc/81/29/42/553812942.db2.gz AYBTUTRJRUEUPM-HXUWFJFHSA-N -1 1 536.635 3.596 50 0 KHAAMM CCOC(=O)c1ccc(NC(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=S)N2[N-]C(=O)c2cccs2)cc1 ZINC000097952062 553812983 /nfs/dbraw/zinc/81/29/83/553812983.db2.gz AYBTUTRJRUEUPM-FQEVSTJZSA-N -1 1 536.635 3.596 50 0 KHAAMM CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccccc3)N([N-]C(=O)c3cccs3)C2=S)cc1 ZINC000097952112 553813206 /nfs/dbraw/zinc/81/32/06/553813206.db2.gz FKLMIEMSUKMQNH-IBGZPJMESA-N -1 1 522.608 3.601 50 0 KHAAMM CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccccc3)N([N-]C(=O)c3cccs3)C2=S)cc1 ZINC000097952113 553813256 /nfs/dbraw/zinc/81/32/56/553813256.db2.gz FKLMIEMSUKMQNH-LJQANCHMSA-N -1 1 522.608 3.601 50 0 KHAAMM Nc1nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c(=O)c1NC(=O)c1ccc(Br)cc1 ZINC000097958205 553852049 /nfs/dbraw/zinc/85/20/49/553852049.db2.gz SUFNAVYKLJSNGR-UHFFFAOYSA-N -1 1 553.236 3.860 50 0 KHAAMM NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CSc2nc(CSc3ccc(Cl)cc3)cc(=O)[n-]2)CC1 ZINC000097960024 553867719 /nfs/dbraw/zinc/86/77/19/553867719.db2.gz HYPZJVXDINNOFM-UHFFFAOYSA-N -1 1 536.123 3.552 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3[O-])c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1 ZINC000097966276 553907831 /nfs/dbraw/zinc/90/78/31/553907831.db2.gz HJXWHISNAPMYHZ-BYHQVZLYSA-N -1 1 732.334 3.730 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)cc(I)c3[O-])c(=O)n2[C@H]1c1ccc(OC)c(OC)c1 ZINC000097966277 553907794 /nfs/dbraw/zinc/90/77/94/553907794.db2.gz HJXWHISNAPMYHZ-LYFUXTGPSA-N -1 1 732.334 3.730 50 0 KHAAMM Cc1ccc(NS(=O)(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCCCC4)ccc3[O-])cc2)cc1 ZINC000097976794 553972819 /nfs/dbraw/zinc/97/28/19/553972819.db2.gz DZSSCCSSLYHVGH-UHFFFAOYSA-N -1 1 529.640 3.928 50 0 KHAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1NC(=O)/C=C/c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000097980610 553989878 /nfs/dbraw/zinc/98/98/78/553989878.db2.gz ORRONHAMKOQNML-UUILKARUSA-N -1 1 666.572 3.940 50 0 KHAAMM COc1ccc(-c2n[n-]c(=S)n2CCC(=O)NCCN2C(=O)SC(=Cc3ccc(F)cc3)C2=O)cc1 ZINC000097981039 1066841930 /nfs/dbraw/zinc/84/19/30/1066841930.db2.gz MGHNGVYBQMMAIY-RGEXLXHISA-N -1 1 527.603 3.998 50 0 KHAAMM CC(=O)NCc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)Nc3ccc(Br)cc3)c2)cc1 ZINC000097981270 553992623 /nfs/dbraw/zinc/99/26/23/553992623.db2.gz ADGHFJKKGKIBGA-UHFFFAOYSA-N -1 1 538.445 3.687 50 0 KHAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 ZINC000097982407 554002315 /nfs/dbraw/zinc/00/23/15/554002315.db2.gz LJIIFAJKCKAXGH-UHFFFAOYSA-N -1 1 529.567 3.952 50 0 KHAAMM Cc1ccc(C)c(N2CCN(C(=O)c3c[n-]c4ccc(S(=O)(=O)N5CCN(c6ccc(F)cc6)CC5)cc4c3=O)CC2)c1 ZINC000097985371 554023085 /nfs/dbraw/zinc/02/30/85/554023085.db2.gz QUWKBRAYJCLQGQ-UHFFFAOYSA-N -1 1 603.720 3.757 50 0 KHAAMM CCOC(=O)c1ccc(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)cc1 ZINC000097999335 554042364 /nfs/dbraw/zinc/04/23/64/554042364.db2.gz QNBNIWGXZPPYKT-UHFFFAOYSA-N -1 1 552.428 3.685 50 0 KHAAMM COc1ccc(OC)c(NC(=O)CSc2ncc(S(=O)(=O)c3ccc(Br)cc3)c(=O)[n-]2)c1 ZINC000097999338 554042326 /nfs/dbraw/zinc/04/23/26/554042326.db2.gz LIYFITIYTBJCCT-UHFFFAOYSA-N -1 1 540.417 3.526 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1ccc(F)cc1F ZINC000097999341 554042307 /nfs/dbraw/zinc/04/23/07/554042307.db2.gz SOFBGJOCKNTSEY-UHFFFAOYSA-N -1 1 516.345 3.787 50 0 KHAAMM CCOC(=O)c1ccccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1 ZINC000097999342 554042315 /nfs/dbraw/zinc/04/23/15/554042315.db2.gz IQDHEYWWDPJVSV-UHFFFAOYSA-N -1 1 552.428 3.685 50 0 KHAAMM COc1cc2ccnc(Cc3cc(OC)c(OC)cc3[N-]S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)c2cc1OC ZINC000098000315 554050244 /nfs/dbraw/zinc/05/02/44/554050244.db2.gz UXTPRMUQZDVMHR-UHFFFAOYSA-N -1 1 565.604 3.992 50 0 KHAAMM CCOC(=O)c1ccc(N2C(=O)[C@H](CC(=O)Nc3ccc(F)cc3)N([N-]C(=O)c3cccs3)C2=S)cc1 ZINC000098005996 554060282 /nfs/dbraw/zinc/06/02/82/554060282.db2.gz FQXWWQULJPHMOT-IBGZPJMESA-N -1 1 540.598 3.740 50 0 KHAAMM CCOC(=O)c1ccc(N2C(=O)[C@@H](CC(=O)Nc3ccc(F)cc3)N([N-]C(=O)c3cccs3)C2=S)cc1 ZINC000098005997 554060204 /nfs/dbraw/zinc/06/02/04/554060204.db2.gz FQXWWQULJPHMOT-LJQANCHMSA-N -1 1 540.598 3.740 50 0 KHAAMM COc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C)CC3)ccc2NCCc2ccc(OC)c(OC)c2)c1 ZINC000098049704 554168198 /nfs/dbraw/zinc/16/81/98/554168198.db2.gz PCZVEHRIVBNPGL-UHFFFAOYSA-N -1 1 568.696 3.555 50 0 KHAAMM Cc1cccc(C)c1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCN(Cc4ccccc4)CC3)c(=O)c2c1 ZINC000098049775 554168716 /nfs/dbraw/zinc/16/87/16/554168716.db2.gz PLNOTNCLAVOHMP-UHFFFAOYSA-N -1 1 544.677 3.928 50 0 KHAAMM CCOc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)N4CCN(Cc5ccccc5)CC4)c(=O)c3c2)cc1 ZINC000098049828 554169507 /nfs/dbraw/zinc/16/95/07/554169507.db2.gz LRKIVVJYZZTPIK-UHFFFAOYSA-N -1 1 560.676 3.710 50 0 KHAAMM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000100329060 1066190282 /nfs/dbraw/zinc/19/02/82/1066190282.db2.gz VUOFIHCZMOIBFY-QHCPKHFHSA-N -1 1 570.554 3.697 50 0 KHAAMM COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000100329060 1066190272 /nfs/dbraw/zinc/19/02/72/1066190272.db2.gz VUOFIHCZMOIBFY-QHCPKHFHSA-N -1 1 570.554 3.697 50 0 KHAAMM Cc1cc2nc3s/c(=C\c4cc(I)cc(I)c4[O-])c(=O)n3c2cc1C ZINC000100529301 554410434 /nfs/dbraw/zinc/41/04/34/554410434.db2.gz BQDWRIYNRWFQHX-UUASQNMZSA-N -1 1 574.181 3.989 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@@H]1c1ccccc1Cl ZINC000100534001 554411476 /nfs/dbraw/zinc/41/14/76/554411476.db2.gz TVFVXDQDJPAPFP-ZMUHTPIZSA-N -1 1 533.831 3.920 50 0 KHAAMM CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc([O-])c(Br)c3)c(=O)n2[C@H]1c1ccccc1Cl ZINC000100534010 554411480 /nfs/dbraw/zinc/41/14/80/554411480.db2.gz TVFVXDQDJPAPFP-OLROSQPISA-N -1 1 533.831 3.920 50 0 KHAAMM COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1Cc1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1[O-])OCO2 ZINC000100755384 554467149 /nfs/dbraw/zinc/46/71/49/554467149.db2.gz WPWHXARGGMHUIZ-JOCHJYFZSA-N -1 1 563.994 3.834 50 0 biogenic KHAAMM COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1Cc1c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c1[O-])OCO2 ZINC000100755388 554467155 /nfs/dbraw/zinc/46/71/55/554467155.db2.gz WPWHXARGGMHUIZ-QFIPXVFZSA-N -1 1 563.994 3.834 50 0 biogenic KHAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3cccc(Br)c3)[n-]c2=O)cc1Cl ZINC000101273300 554701619 /nfs/dbraw/zinc/70/16/19/554701619.db2.gz HMGDZFONCBIXOJ-UHFFFAOYSA-N -1 1 544.836 3.758 50 0 KHAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)[nH]c3c2cc1OC ZINC000101425509 554768500 /nfs/dbraw/zinc/76/85/00/554768500.db2.gz BZZKMUXMZGPNOG-GOSISDBHSA-N -1 1 561.586 3.519 50 0 KHAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)[nH]c3c2cc1OC ZINC000101425513 554768495 /nfs/dbraw/zinc/76/84/95/554768495.db2.gz BZZKMUXMZGPNOG-SFHVURJKSA-N -1 1 561.586 3.519 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1)Nc1ccccc1Br ZINC000101511641 554792947 /nfs/dbraw/zinc/79/29/47/554792947.db2.gz RJLNLUAKQWDHDL-UHFFFAOYSA-N -1 1 514.810 3.749 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2cccc(Cl)c2)c(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000101511643 554792930 /nfs/dbraw/zinc/79/29/30/554792930.db2.gz WNKPDQPYYGTRLH-UHFFFAOYSA-N -1 1 514.810 3.749 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1cccc(Cl)c1 ZINC000101511665 554792860 /nfs/dbraw/zinc/79/28/60/554792860.db2.gz GHZREHKVZZWCQV-UHFFFAOYSA-N -1 1 514.810 3.749 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1ccccc1Br ZINC000101511685 554792954 /nfs/dbraw/zinc/79/29/54/554792954.db2.gz BBJYNPDWNKJWDP-UHFFFAOYSA-N -1 1 559.261 3.859 50 0 KHAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)Nc1ccc(Br)cc1 ZINC000101511687 554792934 /nfs/dbraw/zinc/79/29/34/554792934.db2.gz WAMQPSDAEIQJAJ-UHFFFAOYSA-N -1 1 559.261 3.859 50 0 KHAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccccc3Br)[n-]c2=O)cc1Cl ZINC000101511762 554792871 /nfs/dbraw/zinc/79/28/71/554792871.db2.gz VJGDLPCYHMYDBW-UHFFFAOYSA-N -1 1 544.836 3.758 50 0 KHAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)Nc3ccc(Br)cc3)[n-]c2=O)cc1Cl ZINC000101511764 554792911 /nfs/dbraw/zinc/79/29/11/554792911.db2.gz WRLRJPGWLXEDPO-UHFFFAOYSA-N -1 1 544.836 3.758 50 0 KHAAMM O=C(NC[C@@H]1CCCO1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000101674479 554827731 /nfs/dbraw/zinc/82/77/31/554827731.db2.gz ZESYGWZWOYLILM-NWSQWKLXSA-N -1 1 583.110 3.835 50 0 KHAAMM CC(C)(C)OC(=O)C[NH+](CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000101781262 554838188 /nfs/dbraw/zinc/83/81/88/554838188.db2.gz KRGXGKVOHWWKQE-ACHIHNKUSA-N -1 1 629.707 3.950 50 0 KHAAMM CC(C)(C)OC(=O)C[N@H+](CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000101781265 554838218 /nfs/dbraw/zinc/83/82/18/554838218.db2.gz KRGXGKVOHWWKQE-MEKGRNQZSA-N -1 1 629.707 3.950 50 0 KHAAMM CC(C)(C)OC(=O)C[N@@H+](CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@](C)(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000101781265 554838216 /nfs/dbraw/zinc/83/82/16/554838216.db2.gz KRGXGKVOHWWKQE-MEKGRNQZSA-N -1 1 629.707 3.950 50 0 KHAAMM CC(C)(C)OC(=O)C[NH+](CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-])CC[C@@](C)(NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000101781272 554838255 /nfs/dbraw/zinc/83/82/55/554838255.db2.gz KRGXGKVOHWWKQE-ROJLCIKYSA-N -1 1 629.707 3.950 50 0 KHAAMM Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000102221302 554899154 /nfs/dbraw/zinc/89/91/54/554899154.db2.gz SRQFDJUFCNHOIE-HSZRJFAPSA-N -1 1 536.654 3.623 50 0 KHAAMM Cc1ccccc1CN(C)C(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])cc1 ZINC000102221304 554899115 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O=C(NN=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1)c1ccc(I)c([O-])c1 ZINC000254405309 1066845824 /nfs/dbraw/zinc/84/58/24/1066845824.db2.gz ZSDHQYGEDCYAGE-UHFFFAOYSA-N -1 1 504.240 3.856 50 0 KHAAMM COCCN=c1scc(-c2ccc([O-])c(C(N)=O)c2)n1N=Cc1c(C)nn(Cc2ccc(F)cc2)c1Cl ZINC000254458575 1066846503 /nfs/dbraw/zinc/84/65/03/1066846503.db2.gz SYLQEBXCTCZZBX-UHFFFAOYSA-N -1 1 543.024 3.796 50 0 KHAAMM CCOC(=O)C(N=Nc1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1Cl)C(=O)c1cccnc1 ZINC000254612052 1066849068 /nfs/dbraw/zinc/84/90/68/1066849068.db2.gz KZQOXOBCVSCCEX-UHFFFAOYSA-N -1 1 516.963 3.758 50 0 KHAAMM O=C(NN=Cc1ccc(N2CCOCC2)cc1)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000254620821 1066849735 /nfs/dbraw/zinc/84/97/35/1066849735.db2.gz ZMKRMXNMCIPURR-UHFFFAOYSA-N -1 1 543.443 3.850 50 0 KHAAMM CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Oc2ccc(C=NNc3nc(C)cc(=O)[n-]3)cc2OC)c1 ZINC000254735937 1066850424 /nfs/dbraw/zinc/85/04/24/1066850424.db2.gz FOMQQDTYVFQQEL-UHFFFAOYSA-N -1 1 548.021 3.848 50 0 KHAAMM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256014049 572305138 /nfs/dbraw/zinc/30/51/38/572305138.db2.gz YQUHACPEXSVYDL-PFWGIBHRSA-N -1 1 753.900 3.551 50 0 KHAAMM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000256014050 572305101 /nfs/dbraw/zinc/30/51/01/572305101.db2.gz YQUHACPEXSVYDL-QIDCPNJDSA-N -1 1 753.900 3.551 50 0 KHAAMM N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000256014051 572305134 /nfs/dbraw/zinc/30/51/34/572305134.db2.gz YQUHACPEXSVYDL-VTDZCKIGSA-N -1 1 753.900 3.551 50 0 KHAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc3c(c2)n(C)c(=O)n3C)cc1OC ZINC000263584809 572115266 /nfs/dbraw/zinc/11/52/66/572115266.db2.gz AZMJECABAQDZQM-INIZCTEOSA-N -1 1 528.517 3.814 50 0 KHAAMM COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc3c(c2)n(C)c(=O)n3C)cc1OC ZINC000263584810 572115441 /nfs/dbraw/zinc/11/54/41/572115441.db2.gz AZMJECABAQDZQM-MRXNPFEDSA-N -1 1 528.517 3.814 50 0 KHAAMM O=C(NN=Cc1cc2c(cc1[N+](=O)[O-])OCO2)c1ccc([N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000263629516 1066492740 /nfs/dbraw/zinc/49/27/40/1066492740.db2.gz QWOSLYAHULYABY-UHFFFAOYSA-N -1 1 547.343 3.651 50 0 KHAAMM COCc1nc2ccc(NC(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)c3c([O-])cc(C)oc3=O)cc2[nH]1 ZINC000524731435 1066204565 /nfs/dbraw/zinc/20/45/65/1066204565.db2.gz XVTQGXMRUKLNSL-KRWDZBQOSA-N -1 1 523.542 3.863 50 0 KHAAMM COCc1nc2ccc(NC(=O)C[C@H](c3ccc(OC)c(OC)c3OC)c3c([O-])cc(C)oc3=O)cc2[nH]1 ZINC000524731436 1066204659 /nfs/dbraw/zinc/20/46/59/1066204659.db2.gz XVTQGXMRUKLNSL-QGZVFWFLSA-N -1 1 523.542 3.863 50 0 KHAAMM Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2CS(=O)(=O)[O-])n1 ZINC000888088196 1066320529 /nfs/dbraw/zinc/32/05/29/1066320529.db2.gz FTWVQYARSRPGSG-UHFFFAOYSA-N -1 1 587.706 3.978 50 0 KHAAMM COc1ccc([C@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888089164 1066322976 /nfs/dbraw/zinc/32/29/76/1066322976.db2.gz MGWYNXMKLDQZHW-KRWDZBQOSA-N -1 1 529.542 3.866 50 0 KHAAMM COc1ccc([C@@H](CC(=O)Nc2cc(OC)c(OC)c(OC)c2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888089165 1066323384 /nfs/dbraw/zinc/32/33/84/1066323384.db2.gz MGWYNXMKLDQZHW-QGZVFWFLSA-N -1 1 529.542 3.866 50 0 KHAAMM COc1ccc([C@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888090871 1066326964 /nfs/dbraw/zinc/32/69/64/1066326964.db2.gz YFEHAEAVCAIZHF-KRWDZBQOSA-N -1 1 507.495 3.947 50 0 KHAAMM COc1ccc([C@@H](CC(=O)Nc2ccc3occc(=O)c3c2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000888090872 1066326865 /nfs/dbraw/zinc/32/68/65/1066326865.db2.gz YFEHAEAVCAIZHF-QGZVFWFLSA-N -1 1 507.495 3.947 50 0 KHAAMM COc1ccc2cc1Oc1cccc(c1)CO[C@@H]1CCN(C(=O)c3cnc(SC)[n-]c3=O)C[C@@H]1NC(=O)CC2 ZINC000952856549 1066517583 /nfs/dbraw/zinc/51/75/83/1066517583.db2.gz MKNKEKSXFKFMHD-FCHUYYIVSA-N -1 1 550.637 3.567 50 0 KHAAMM CCN1CC(=O)N[C@H]2CN(C(=O)c3ncccc3[O-])CC[C@@H]2OCc2cccc(c2)Oc2cc(OC(C)C)cc(c2)C1=O ZINC000952862063 1066522652 /nfs/dbraw/zinc/52/26/52/1066522652.db2.gz JCJYHERUTCQXFI-XCZPVHLTSA-N -1 1 588.661 3.759 50 0 KHAAMM CC(C)n1cc(CN2CCC3(Cc4cccc(c4)Oc4ccc(cc4)C[C@@H](C(=O)[O-])NC(=O)CCNC3=O)CC2)cn1 ZINC000952865227 1066528468 /nfs/dbraw/zinc/52/84/68/1066528468.db2.gz VMEGIGXKCFQESU-NDEPHWFRSA-N -1 1 573.694 3.713 50 0 KHAAMM