smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccs3)cc2)nc(OC)n1 ZINC000001750153 557284842 /nfs/dbraw/zinc/28/48/42/557284842.db2.gz FCOYOOGAZIDRGF-UHFFFAOYSA-N 0 2 420.472 2.608 50 0 HFAALN COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1 ZINC000002407142 557345274 /nfs/dbraw/zinc/34/52/74/557345274.db2.gz WVJLDSPMGOLECZ-UHFFFAOYSA-N 0 2 402.476 2.888 50 0 HFAALN O=C(CCc1nnc(-c2cccc(OCC3CCC3)c2)[nH]c1=O)N1CCSCC1 ZINC000034765809 557462216 /nfs/dbraw/zinc/46/22/16/557462216.db2.gz OWVWWKSKLPVBJI-UHFFFAOYSA-N 0 2 414.531 2.931 50 0 HFAALN COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc2[nH]c(=O)sc2c1 ZINC000012417686 558402581 /nfs/dbraw/zinc/40/25/81/558402581.db2.gz HKGCKYXPOCZAMH-UHFFFAOYSA-N 0 2 421.431 2.797 50 0 HFAALN COc1cc(C(=O)Oc2cccc([C@@H]3[NH2+][C@H](C(=O)[O-])CS3)c2)cc(OC)c1OC ZINC000004554647 558722699 /nfs/dbraw/zinc/72/26/99/558722699.db2.gz QAZBUFQOZYPJNL-KBXCAEBGSA-N 0 2 419.455 2.720 50 0 HFAALN O=C(c1nn(-c2ccccc2C(F)(F)F)cc1[O-])N1CCN(c2cccc[nH+]2)CC1 ZINC000016638862 558797410 /nfs/dbraw/zinc/79/74/10/558797410.db2.gz QFAVZRXGUPCAHX-UHFFFAOYSA-N 0 2 417.391 2.954 50 0 HFAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)S1 ZINC000014247794 559161974 /nfs/dbraw/zinc/16/19/74/559161974.db2.gz IQWRZRFYZDYUCI-MRXNPFEDSA-N 0 2 402.520 2.591 50 0 HFAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)S1 ZINC000014247794 559161975 /nfs/dbraw/zinc/16/19/75/559161975.db2.gz IQWRZRFYZDYUCI-MRXNPFEDSA-N 0 2 402.520 2.591 50 0 HFAALN O=C(CCCn1c(=O)c2sccc2[nH]c1=S)NCc1ccc2c(c1)OCO2 ZINC000102922156 560834242 /nfs/dbraw/zinc/83/42/42/560834242.db2.gz ANKSCGMYCVFORL-UHFFFAOYSA-N 0 2 403.485 2.946 50 0 HFAALN COc1ccc(NC(=O)CSc2nc(=O)cc(O)n2-c2ccc(OC)cc2)cc1 ZINC000102928463 560834549 /nfs/dbraw/zinc/83/45/49/560834549.db2.gz XCPBVRIIWZSNDM-UHFFFAOYSA-N 0 2 413.455 2.686 50 0 HFAALN O=S(=O)(Nc1nccc(-n2nnc3ccccc32)n1)c1cc(F)ccc1Cl ZINC000225465562 568640466 /nfs/dbraw/zinc/64/04/66/568640466.db2.gz AOKQEKPCFKTMLN-UHFFFAOYSA-N 0 2 404.814 2.804 50 0 HFAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])[N@H+](C)CC3)OCO2 ZINC000020757129 568641538 /nfs/dbraw/zinc/64/15/38/568641538.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000020757129 568641540 /nfs/dbraw/zinc/64/15/40/568641540.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C(C)C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020757129 568641542 /nfs/dbraw/zinc/64/15/42/568641542.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=S)n(C(C)C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020757129 568641544 /nfs/dbraw/zinc/64/15/44/568641544.db2.gz JVCBUPSCEATPDX-CQSZACIVSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COCCOc1ccc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)cc1 ZINC000034763833 568825682 /nfs/dbraw/zinc/82/56/82/568825682.db2.gz NXFCNYGOTXVOAP-UHFFFAOYSA-N 0 2 400.479 2.651 50 0 HFAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NC1CCCC1 ZINC000003503229 568910560 /nfs/dbraw/zinc/91/05/60/568910560.db2.gz NIVJTMLXCJSYPX-UHFFFAOYSA-N 0 2 408.501 2.765 50 0 HFAALN COCc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(F)cc2)C1=O ZINC000016534109 569058419 /nfs/dbraw/zinc/05/84/19/569058419.db2.gz CNDLGPCKICEQHQ-WQRHYEAKSA-N 0 2 422.416 2.956 50 0 HFAALN Nc1nc(CN2CCN(C(=O)c3cc(F)c(O)c(Cl)c3)CC2)nc2ccccc12 ZINC000170597774 569242250 /nfs/dbraw/zinc/24/22/50/569242250.db2.gz DOUHJQKFGXMEIH-UHFFFAOYSA-N 0 2 415.856 2.668 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NC[C@@H](C)c1ccccc1)c2=O ZINC000017113781 569274994 /nfs/dbraw/zinc/27/49/94/569274994.db2.gz ZJOBKBSRGYZOCU-CYBMUJFWSA-N 0 2 411.483 2.766 50 0 HFAALN O=C(c1ccc(F)cc1)c1cccnc1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000328594105 569415615 /nfs/dbraw/zinc/41/56/15/569415615.db2.gz PYGNEHDTKJECMI-UHFFFAOYSA-N 0 2 400.387 2.981 50 0 HFAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)Nc1ccc(O)cc1 ZINC000013690091 571306545 /nfs/dbraw/zinc/30/65/45/571306545.db2.gz BIMFVGJXASWXDZ-UHFFFAOYSA-N 0 2 407.448 2.970 50 0 HFAALN Cc1ccc(NC(=O)Cc2csc(NS(C)(=O)=O)n2)c(Br)c1 ZINC000025057223 571308406 /nfs/dbraw/zinc/30/84/06/571308406.db2.gz FNIMUQIXGVBBCZ-UHFFFAOYSA-N 0 2 404.311 2.767 50 0 HFAALN CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(O)c3c(=O)c2OC(C)=O)cc1 ZINC000014757232 291216341 /nfs/dbraw/zinc/21/63/41/291216341.db2.gz DJKUFDVJACBQPB-UHFFFAOYSA-N 0 2 412.350 2.942 50 0 biogenic,in-vitro HFAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)cc(OC)c1OC ZINC000004386316 536815842 /nfs/dbraw/zinc/81/58/42/536815842.db2.gz YACMFAATTMTIHT-UHFFFAOYSA-N 0 2 402.447 2.859 50 0 HFAALN CCc1nnc(NS(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)s1 ZINC000000633034 557027923 /nfs/dbraw/zinc/02/79/23/557027923.db2.gz MJVPMBJMMXFAPM-UHFFFAOYSA-N 0 2 414.468 2.702 50 0 HFAALN COc1ccc(Cc2nnc(NS(=O)(=O)c3ccc(NC(C)=O)cc3)s2)cc1 ZINC000000789846 557080989 /nfs/dbraw/zinc/08/09/89/557080989.db2.gz DXGDMHTXUJGCGK-UHFFFAOYSA-N 0 2 418.500 2.897 50 0 HFAALN CC(=O)N1CCN([C@@H](c2ccccc2Cl)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022627478 557113554 /nfs/dbraw/zinc/11/35/54/557113554.db2.gz VHNGXVDRRWHORR-HNNXBMFYSA-N 0 2 405.911 2.712 50 0 HFAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(Cl)cc1)N1CCN(C(C)=O)CC1)S2 ZINC000022855105 557842293 /nfs/dbraw/zinc/84/22/93/557842293.db2.gz FDTHUYWHQFVMAI-MRXNPFEDSA-N 0 2 419.938 2.966 50 0 HFAALN O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000036056660 558797241 /nfs/dbraw/zinc/79/72/41/558797241.db2.gz BLUSYAKAHOJHAT-WOSRLPQWSA-N 0 2 414.361 2.581 50 0 HFAALN COc1ccc([C@@H]2CC(=C3C(=O)NC(=O)N(c4ccccc4OC)C3=O)NN2)cc1 ZINC000017043132 558812714 /nfs/dbraw/zinc/81/27/14/558812714.db2.gz ULLFWSINHSUAHD-JZYMCLRRSA-N 0 2 408.414 2.620 50 0 HFAALN CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)(C)C)CC2)c(C(=O)[O-])c1 ZINC000033078809 558868102 /nfs/dbraw/zinc/86/81/02/558868102.db2.gz XNMHKJFPXRPCHS-UHFFFAOYSA-N 0 2 418.538 2.550 50 0 HFAALN CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)Nc3ccccn3)cc21 ZINC000033129800 558885675 /nfs/dbraw/zinc/88/56/75/558885675.db2.gz PWGFHNMWXSVJAV-UHFFFAOYSA-N 0 2 414.531 2.602 50 0 HFAALN COc1ccc(CNC(=O)c2csc(NS(=O)(=O)c3cccs3)n2)cc1 ZINC000011693217 560773480 /nfs/dbraw/zinc/77/34/80/560773480.db2.gz WAZHZBNWTSWPLT-UHFFFAOYSA-N 0 2 409.514 2.944 50 0 HFAALN COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC ZINC000018045599 560774378 /nfs/dbraw/zinc/77/43/78/560774378.db2.gz FDSKOGBOOWPPEN-UHFFFAOYSA-N 0 2 408.407 2.912 50 0 HFAALN COc1ccc(C=CC(O)=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc1O ZINC000101372384 560793045 /nfs/dbraw/zinc/79/30/45/560793045.db2.gz SRWKGLNJBKSENP-UXRFKOHSSA-N 0 2 410.382 2.518 50 0 HFAALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccs1 ZINC000101456550 560795500 /nfs/dbraw/zinc/79/55/00/560795500.db2.gz BQQAYTZSMSOJLW-CQSZACIVSA-N 0 2 402.476 2.507 50 0 HFAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1cccs1 ZINC000101456550 560795502 /nfs/dbraw/zinc/79/55/02/560795502.db2.gz BQQAYTZSMSOJLW-CQSZACIVSA-N 0 2 402.476 2.507 50 0 HFAALN COc1ccccc1C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1ccc(C)cc1 ZINC000101801936 560802017 /nfs/dbraw/zinc/80/20/17/560802017.db2.gz MYSNCSNUMCIPGP-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN CC(=O)c1ccc(N2CCN(C(=O)c3csc(Nc4ncccn4)n3)CC2)cc1 ZINC000049032229 568445932 /nfs/dbraw/zinc/44/59/32/568445932.db2.gz WSOWVXKHOGTYMT-UHFFFAOYSA-N 0 2 408.487 2.842 50 0 HFAALN CCc1nc2n(n1)C(=O)C([C@H](c1ccc(F)c(F)c1)N1CCN(C(C)=O)CC1)S2 ZINC000012341961 568483245 /nfs/dbraw/zinc/48/32/45/568483245.db2.gz NVQOESXELHFULK-INIZCTEOSA-N 0 2 421.473 2.591 50 0 HFAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nncs3)cc2)c1 ZINC000095445371 568611869 /nfs/dbraw/zinc/61/18/69/568611869.db2.gz PXMSJXYLOABVML-UHFFFAOYSA-N 0 2 424.529 2.757 50 0 HFAALN CCOC(=O)c1ccc(NS(=O)(=O)c2c(C)[nH]c(C)c2-c2nc(C)no2)cc1 ZINC000096379749 568741493 /nfs/dbraw/zinc/74/14/93/568741493.db2.gz DKYJRJVRBWCRHR-UHFFFAOYSA-N 0 2 404.448 2.967 50 0 HFAALN CCn1ncc(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)c1C ZINC000002804351 568811677 /nfs/dbraw/zinc/81/16/77/568811677.db2.gz VEQFIURUABSJBS-UHFFFAOYSA-N 0 2 415.306 2.959 50 0 HFAALN Cc1cnc2c(cccc2S(=O)(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c1 ZINC000012522836 568842330 /nfs/dbraw/zinc/84/23/30/568842330.db2.gz DHPDLENPLFQWSE-UHFFFAOYSA-N 0 2 400.485 2.662 50 0 HFAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O)N1CCCC1 ZINC000003043745 568848205 /nfs/dbraw/zinc/84/82/05/568848205.db2.gz MSTDJRPGKBNOHF-UHFFFAOYSA-N 0 2 409.467 2.698 50 0 HFAALN CC[C@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129419 568974952 /nfs/dbraw/zinc/97/49/52/568974952.db2.gz FYKJQCILLCJLBZ-XJKSGUPXSA-N 0 2 402.520 2.637 50 0 HFAALN CC[C@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129419 568974954 /nfs/dbraw/zinc/97/49/54/568974954.db2.gz FYKJQCILLCJLBZ-XJKSGUPXSA-N 0 2 402.520 2.637 50 0 HFAALN CCCCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008395413 568999359 /nfs/dbraw/zinc/99/93/59/568999359.db2.gz KVATVXKDMMBETJ-MRXNPFEDSA-N 0 2 402.520 2.639 50 0 HFAALN CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008395413 568999361 /nfs/dbraw/zinc/99/93/61/568999361.db2.gz KVATVXKDMMBETJ-MRXNPFEDSA-N 0 2 402.520 2.639 50 0 HFAALN COc1cc(F)c(S(=O)(=O)Nc2ccc(-c3nnc(N(C)C)o3)cc2)cc1OC ZINC000089326992 569058604 /nfs/dbraw/zinc/05/86/04/569058604.db2.gz WXNTWBUQSMTHFY-UHFFFAOYSA-N 0 2 422.438 2.760 50 0 HFAALN COc1ccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccccc2OC)cc1 ZINC000064580129 569068409 /nfs/dbraw/zinc/06/84/09/569068409.db2.gz ZKZQPEGYYGPFCI-UHFFFAOYSA-N 0 2 419.441 2.590 50 0 HFAALN CC(C)Cc1nnc(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)s1 ZINC000036358513 569149766 /nfs/dbraw/zinc/14/97/66/569149766.db2.gz SASGIBTUMRZAPL-UHFFFAOYSA-N 0 2 411.534 2.970 50 0 HFAALN COc1ccc(OC)c(NS(=O)(=O)c2c(C)n(C)c(C)c2-c2nnc(C)o2)c1 ZINC000065194084 569192724 /nfs/dbraw/zinc/19/27/24/569192724.db2.gz ZZPZICKXUPYDIR-UHFFFAOYSA-N 0 2 406.464 2.818 50 0 HFAALN COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1F ZINC000065196250 569194608 /nfs/dbraw/zinc/19/46/08/569194608.db2.gz QPKUIGOHBLSIDT-UHFFFAOYSA-N 0 2 410.492 2.991 50 0 HFAALN CCOc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCC1 ZINC000007055962 569214439 /nfs/dbraw/zinc/21/44/39/569214439.db2.gz ZWCXRFOZWXQFFV-UHFFFAOYSA-N 0 2 416.546 2.732 50 0 HFAALN CCOc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N(CC)CC ZINC000007055606 569214485 /nfs/dbraw/zinc/21/44/85/569214485.db2.gz XCVLDSZVUCUDRK-UHFFFAOYSA-N 0 2 418.562 2.978 50 0 HFAALN O=C([C@H]1CCCO1)N1CCc2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc21 ZINC000013696668 569257150 /nfs/dbraw/zinc/25/71/50/569257150.db2.gz AOLCZTYOQFPXPM-QGZVFWFLSA-N 0 2 408.426 2.834 50 0 HFAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 ZINC000007708751 569301536 /nfs/dbraw/zinc/30/15/36/569301536.db2.gz VIKVMYIZECSDNV-UHFFFAOYSA-N 0 2 400.508 2.823 50 0 HFAALN COc1ccc(C2=NO[C@@H](CNC(=O)C3=NN(c4ccc(F)cc4C)CC3=O)C2)cc1 ZINC000253392254 569364998 /nfs/dbraw/zinc/36/49/98/569364998.db2.gz QRSAOUKZJVSQPW-QGZVFWFLSA-N 0 2 424.432 2.957 50 0 HFAALN COC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009120534 571225435 /nfs/dbraw/zinc/22/54/35/571225435.db2.gz XOCWQMXJOBCWNW-JTQLQIEISA-N 0 2 424.953 2.516 50 0 HFAALN CS(=O)(=O)Nc1nc(CC(=O)Nc2ccc(OC(F)F)c(Cl)c2)cs1 ZINC000024831938 571309917 /nfs/dbraw/zinc/30/99/17/571309917.db2.gz JNNJKYBXZQMPTM-UHFFFAOYSA-N 0 2 411.839 2.951 50 0 HFAALN CC(=O)N1N/C(=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@H]1c1ccccc1 ZINC000009318708 132338665 /nfs/dbraw/zinc/33/86/65/132338665.db2.gz MFUZVIQLUNFIBE-HMNTXPNISA-N 0 2 424.844 2.675 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4nccnc4c3)cc2)no1 ZINC000001034198 557148993 /nfs/dbraw/zinc/14/89/93/557148993.db2.gz JKEJHTDYSCYANZ-UHFFFAOYSA-N 0 2 409.427 2.979 50 0 HFAALN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)OCCO3)CCCC2 ZINC000001131207 557198547 /nfs/dbraw/zinc/19/85/47/557198547.db2.gz TUCPSBJSYVWPTL-UHFFFAOYSA-N 0 2 409.485 2.986 50 0 HFAALN O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCOCC1 ZINC000013734742 558588204 /nfs/dbraw/zinc/58/82/04/558588204.db2.gz JFNARSSMOAEEGK-UHFFFAOYSA-N 0 2 421.475 2.709 50 0 HFAALN CS(=O)(=O)Nc1nc(CC(=O)NC(c2ccccc2)c2ccccc2)cs1 ZINC000024756978 558610584 /nfs/dbraw/zinc/61/05/84/558610584.db2.gz ORDUWOFHYGZGRI-UHFFFAOYSA-N 0 2 401.513 2.963 50 0 HFAALN Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1ccccc1N1CCC(C(N)=O)CC1 ZINC000072285720 558715729 /nfs/dbraw/zinc/71/57/29/558715729.db2.gz LSHXCSRDEXEPSB-UHFFFAOYSA-N 0 2 419.551 2.583 50 0 HFAALN COc1cc(C(=O)Oc2cccc([C@H]3[NH2+][C@H](C(=O)[O-])CS3)c2)cc(OC)c1OC ZINC000004554648 558722695 /nfs/dbraw/zinc/72/26/95/558722695.db2.gz QAZBUFQOZYPJNL-KSSFIOAISA-N 0 2 419.455 2.720 50 0 HFAALN C[C@@H](NC(=O)c1csc2nc(-c3cccc(C(F)(F)F)c3)cn12)c1n[nH]c(=O)[nH]1 ZINC000067672992 558991039 /nfs/dbraw/zinc/99/10/39/558991039.db2.gz BHTRWISXSOSQKD-MRVPVSSYSA-N 0 2 422.392 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COc1ccc(NC(=O)CCc2nnc(-c3ccc(OC)c(OC)c3)[nH]c2=O)cc1 ZINC000034766046 557462222 /nfs/dbraw/zinc/46/22/22/557462222.db2.gz LVTROMPNRBZRNK-UHFFFAOYSA-N 0 2 410.430 2.841 50 0 HFAALN CCCCOc1ccc(-c2nnc(CCC(=O)NCCCOC)c(=O)[nH]2)cc1OC ZINC000034766798 557462374 /nfs/dbraw/zinc/46/23/74/557462374.db2.gz HNGOYAOCWMFWQT-UHFFFAOYSA-N 0 2 418.494 2.517 50 0 HFAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCc3cccc(C)c3)c(=O)[nH]2)c1 ZINC000034768220 557463031 /nfs/dbraw/zinc/46/30/31/557463031.db2.gz FCQUMBHMWWLQAX-UHFFFAOYSA-N 0 2 408.458 2.819 50 0 HFAALN COc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000011859150 558289542 /nfs/dbraw/zinc/28/95/42/558289542.db2.gz WEVXOCZLFQKZFG-HEHGZKQESA-N 0 2 400.378 2.861 50 0 HFAALN COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000004387415 558487604 /nfs/dbraw/zinc/48/76/04/558487604.db2.gz WEVXOCZLFQKZFG-WWGRRREGSA-N 0 2 400.378 2.861 50 0 HFAALN CCCCSc1nc(O)c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C ZINC000013116064 558516215 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ZINC000101802533 560802138 /nfs/dbraw/zinc/80/21/38/560802138.db2.gz WIROAJOJNFVXBJ-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)NCCc1ccccc1 ZINC000012361069 568509422 /nfs/dbraw/zinc/50/94/22/568509422.db2.gz XCMQCRDSEIMJRM-UHFFFAOYSA-N 0 2 409.920 2.902 50 0 HFAALN COc1cccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccccc2OC)c1 ZINC000086066895 568755336 /nfs/dbraw/zinc/75/53/36/568755336.db2.gz LLJWDMUSTWPCBF-UHFFFAOYSA-N 0 2 419.441 2.590 50 0 HFAALN CCN(CC)C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000008130189 568975086 /nfs/dbraw/zinc/97/50/86/568975086.db2.gz YVBOXTVVXMGLSO-QGZVFWFLSA-N 0 2 416.547 2.981 50 0 HFAALN CCN(CC)C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000008130189 568975088 /nfs/dbraw/zinc/97/50/88/568975088.db2.gz YVBOXTVVXMGLSO-QGZVFWFLSA-N 0 2 416.547 2.981 50 0 HFAALN COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC ZINC000065196203 569194553 /nfs/dbraw/zinc/19/45/53/569194553.db2.gz RTJJEYXZHMVADL-UHFFFAOYSA-N 0 2 422.528 2.861 50 0 HFAALN CS(=O)(=O)C[C@@H](NC(=O)c1cc(F)cc(Br)c1O)c1ccccc1 ZINC000170610338 569245295 /nfs/dbraw/zinc/24/52/95/569245295.db2.gz LOXCAWMMTNREAT-CQSZACIVSA-N 0 2 416.268 2.810 50 0 HFAALN CCCCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002829030 569278152 /nfs/dbraw/zinc/27/81/52/569278152.db2.gz JQCNVRYAVNJZNG-UHFFFAOYSA-N 0 2 402.520 2.601 50 0 HFAALN COc1ccc(NC(=O)c2c(C)c(C)sc2-n2cnnn2)cc1-c1nnc(C)o1 ZINC000524735678 569291764 /nfs/dbraw/zinc/29/17/64/569291764.db2.gz QZWRUWPQCFNDQG-UHFFFAOYSA-N 0 2 411.447 2.960 50 0 HFAALN CS(=O)(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nncs3)cc2)c1 ZINC000328598917 569416223 /nfs/dbraw/zinc/41/62/23/569416223.db2.gz PATQXIAMZQQLCE-UHFFFAOYSA-N 0 2 413.477 2.549 50 0 HFAALN COc1ccccc1[C@@H](NS(=O)(=O)c1cc(F)c(F)cc1F)c1noc(C)n1 ZINC000078808826 569420546 /nfs/dbraw/zinc/42/05/46/569420546.db2.gz UVZYUIJXTKQCQO-MRXNPFEDSA-N 0 2 413.377 2.872 50 0 HFAALN O=C([O-])CCC(=O)NC1=NN2C(=[NH+]C(c3ccccc3)=C[C@@H]2c2ccc(Cl)cc2)N1 ZINC000009088168 571220058 /nfs/dbraw/zinc/22/00/58/571220058.db2.gz DEGDCKPZMHHXEQ-QGZVFWFLSA-N 0 2 423.860 2.949 50 0 HFAALN O=C(CSC1=Nc2ccc(Cl)cc2S(=O)(=O)N1)NCc1ccc(F)cc1 ZINC000009762020 571284590 /nfs/dbraw/zinc/28/45/90/571284590.db2.gz VQSMGRIVLKYSHI-UHFFFAOYSA-N 0 2 413.883 2.999 50 0 HFAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCC2)c1)c1cccnc1Cl ZINC000032895075 527253748 /nfs/dbraw/zinc/25/37/48/527253748.db2.gz ZHTAWRIHYNNYDY-UHFFFAOYSA-N 0 2 415.924 2.710 50 0 HFAALN CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1OC ZINC000034767175 557462426 /nfs/dbraw/zinc/46/24/26/557462426.db2.gz YJDSEPLVOQLGHK-UHFFFAOYSA-N 0 2 423.473 2.686 50 0 HFAALN O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O)NCc1cccnc1 ZINC000034767572 557462761 /nfs/dbraw/zinc/46/27/61/557462761.db2.gz JEWCPNAZSYIMMC-UHFFFAOYSA-N 0 2 403.364 2.907 50 0 HFAALN CCc1nnc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1 ZINC000002685637 557740112 /nfs/dbraw/zinc/74/01/12/557740112.db2.gz HYWVNVGDBDEMKG-UHFFFAOYSA-N 0 2 424.529 2.702 50 0 HFAALN 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416.503 2.897 50 0 HFAALN COc1ccccc1C(=O)N(Cc1nn2c(nc(C)cc2=O)[nH]1)c1cccc(C)c1 ZINC000101802253 560802083 /nfs/dbraw/zinc/80/20/83/560802083.db2.gz QSISPHLDXFBZQV-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN Cc1nc(-n2[nH]c(C)c(CC(=O)N3CCN(c4ccccc4)CC3)c2=O)sc1C ZINC000101831513 560802904 /nfs/dbraw/zinc/80/29/04/560802904.db2.gz XMIGUNHUFKVERJ-UHFFFAOYSA-N 0 2 411.531 2.851 50 0 HFAALN COC(=O)c1ccsc1NS(=O)(=O)c1cccc(I)c1 ZINC000095447985 568612465 /nfs/dbraw/zinc/61/24/65/568612465.db2.gz UNIISNNVGSYSPM-UHFFFAOYSA-N 0 2 423.253 2.940 50 0 HFAALN COc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)Cc2ccccc2)cc1 ZINC000086066706 568755215 /nfs/dbraw/zinc/75/52/15/568755215.db2.gz JQNURACYIWNQRI-UHFFFAOYSA-N 0 2 403.442 2.511 50 0 HFAALN CCOc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](C)CC2)cc1OC ZINC000022468439 568768446 /nfs/dbraw/zinc/76/84/46/568768446.db2.gz GHPIHHAPYTVMQJ-QGZVFWFLSA-N 0 2 417.535 2.549 50 0 HFAALN O=S(=O)(Nc1ccccc1-n1cnnn1)c1ccc(Br)cc1Cl ZINC000055601840 568780345 /nfs/dbraw/zinc/78/03/45/568780345.db2.gz XHCBDEWIXMAXKM-UHFFFAOYSA-N 0 2 414.672 2.879 50 0 HFAALN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1 ZINC000058017100 568876351 /nfs/dbraw/zinc/87/63/51/568876351.db2.gz DQGLUGYNKRLJGZ-UHFFFAOYSA-N 0 2 406.435 2.649 50 0 HFAALN COc1ccc(-n2c(=O)c([C@H]3[NH2+]CCc4c5ccccc5[nH]c43)c([O-])[nH]c2=S)cc1 ZINC000001318095 568914081 /nfs/dbraw/zinc/91/40/81/568914081.db2.gz JOSHOVLDVKDOCJ-LJQANCHMSA-N 0 2 420.494 2.952 50 0 biogenic HFAALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc1 ZINC000004725610 568932732 /nfs/dbraw/zinc/93/27/32/568932732.db2.gz ABHCWZDGZABXRC-WOJGMQOQSA-N 0 2 400.394 2.819 50 0 HFAALN COCc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000035829484 569061844 /nfs/dbraw/zinc/06/18/44/569061844.db2.gz GKEJUMWNQKJRKZ-WQRHYEAKSA-N 0 2 422.416 2.956 50 0 HFAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3cccc(F)c3)c2)no1)N1CCCC1 ZINC000065097385 569176521 /nfs/dbraw/zinc/17/65/21/569176521.db2.gz JSVIBOWVSLGBJH-UHFFFAOYSA-N 0 2 422.463 2.974 50 0 HFAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3ccccc3)c2)o1)N1CCCC1 ZINC000065098879 569176899 /nfs/dbraw/zinc/17/68/99/569176899.db2.gz AJCXYZXCWMATSD-UHFFFAOYSA-N 0 2 404.473 2.835 50 0 HFAALN CCc1nn(CC)c(=O)c2cc(S(=O)(=O)Nc3cc(Cl)ccc3OC)cn21 ZINC000065247286 569205798 /nfs/dbraw/zinc/20/57/98/569205798.db2.gz FODLNKPTLZJOBX-UHFFFAOYSA-N 0 2 410.883 2.541 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccccc1Cl)c2=O ZINC000016842113 569264655 /nfs/dbraw/zinc/26/46/55/569264655.db2.gz FVFKVAQQTNFUIG-UHFFFAOYSA-N 0 2 417.874 2.815 50 0 HFAALN Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(Cl)cc3c2OCOC3)c1C ZINC000524735705 569291849 /nfs/dbraw/zinc/29/18/49/569291849.db2.gz SFSBWFLXYKHKMZ-UHFFFAOYSA-N 0 2 405.867 2.791 50 0 HFAALN CCOc1ccc(NC(=O)CSc2c(C)nn(-c3nnc(C)c(=O)[nH]3)c2C)cc1 ZINC000027756652 569393260 /nfs/dbraw/zinc/39/32/60/569393260.db2.gz XOXHVZHPTLNKSB-UHFFFAOYSA-N 0 2 414.491 2.818 50 0 HFAALN COc1cc(Br)c(S(=O)(=O)Nc2ccc3[nH]nnc3c2)cc1OC 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C[C@@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCCC1 ZINC000022466973 558491147 /nfs/dbraw/zinc/49/11/47/558491147.db2.gz AFOCOQPKCDTZKF-CYBMUJFWSA-N 0 2 408.501 2.717 50 0 HFAALN CCC(CC)C(=O)N1CCc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2C1 ZINC000077393800 559003627 /nfs/dbraw/zinc/00/36/27/559003627.db2.gz INEUXTQGRKCHKJ-UHFFFAOYSA-N 0 2 408.549 2.968 50 0 HFAALN CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1 ZINC000033298994 559048272 /nfs/dbraw/zinc/04/82/72/559048272.db2.gz CCSZTNKEYHDIEZ-UHFFFAOYSA-N 0 2 404.441 2.779 50 0 HFAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(=O)[nH]c(=O)n(CCC2=CCCCC2)c1O ZINC000100930464 560763341 /nfs/dbraw/zinc/76/33/41/560763341.db2.gz LYVZYYVCZBILIN-FQEVSTJZSA-N 0 2 409.486 2.627 50 0 HFAALN CC(=O)N1CCc2ccccc2[C@H]1c1c(O)[nH]c(=O)n(CCC2=CCCCC2)c1=O ZINC000100930464 560763342 /nfs/dbraw/zinc/76/33/42/560763342.db2.gz LYVZYYVCZBILIN-FQEVSTJZSA-N 0 2 409.486 2.627 50 0 HFAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(=O)[nH]c(=O)n(CCC2=CCCCC2)c1O ZINC000100930461 560763354 /nfs/dbraw/zinc/76/33/54/560763354.db2.gz LYVZYYVCZBILIN-HXUWFJFHSA-N 0 2 409.486 2.627 50 0 HFAALN CC(=O)N1CCc2ccccc2[C@@H]1c1c(O)[nH]c(=O)n(CCC2=CCCCC2)c1=O ZINC000100930461 560763355 /nfs/dbraw/zinc/76/33/55/560763355.db2.gz LYVZYYVCZBILIN-HXUWFJFHSA-N 0 2 409.486 2.627 50 0 HFAALN COc1ccc(Cl)cc1N1C(=O)[C@@H]2C(c3cccc(OC)c3OC)=NO[C@@H]2C1=O ZINC000101255670 560789797 /nfs/dbraw/zinc/78/97/97/560789797.db2.gz NKTABOJNWQMFFW-QAPCUYQASA-N 0 2 416.817 2.658 50 0 aggregator HFAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1cccs1 ZINC000101765056 560799424 /nfs/dbraw/zinc/79/94/24/560799424.db2.gz KEIFBXQPVKBDAT-CQSZACIVSA-N 0 2 416.503 2.897 50 0 HFAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@@H]1c1cccs1 ZINC000101765056 560799426 /nfs/dbraw/zinc/79/94/26/560799426.db2.gz KEIFBXQPVKBDAT-CQSZACIVSA-N 0 2 416.503 2.897 50 0 HFAALN COc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)cc1 ZINC000000915113 568750297 /nfs/dbraw/zinc/75/02/97/568750297.db2.gz WEVXOCZLFQKZFG-XEZPLFJOSA-N 0 2 400.378 2.861 50 0 HFAALN O=c1nc(CN2CCN(c3ncccn3)CC2)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000096403137 568750504 /nfs/dbraw/zinc/75/05/04/568750504.db2.gz QSTBDKWMPWCQQC-UHFFFAOYSA-N 0 2 422.489 2.903 50 0 HFAALN COc1ccc(CC(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC ZINC000021883073 568757884 /nfs/dbraw/zinc/75/78/84/568757884.db2.gz DGQPMOBYLNWWRJ-UHFFFAOYSA-N 0 2 421.500 2.866 50 0 HFAALN CNC(=O)c1ccc(NS(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000012536312 568845783 /nfs/dbraw/zinc/84/57/83/568845783.db2.gz TVKRILNLEKFLNU-UHFFFAOYSA-N 0 2 405.220 2.888 50 0 HFAALN C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1 ZINC000058009113 568875065 /nfs/dbraw/zinc/87/50/65/568875065.db2.gz VCWYARODYKPSSH-UHFFFAOYSA-N 0 2 415.924 2.652 50 0 HFAALN COc1cccc(CCNC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)c1 ZINC000012628103 568881923 /nfs/dbraw/zinc/88/19/23/568881923.db2.gz PHGUIJWDDCEBPU-UHFFFAOYSA-N 0 2 417.512 2.925 50 0 HFAALN Cc1cc(NC(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)no1 ZINC000003503096 568910581 /nfs/dbraw/zinc/91/05/81/568910581.db2.gz OKPCBYMVLFILDP-UHFFFAOYSA-N 0 2 421.456 2.641 50 0 HFAALN CCOc1cc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1ccc(C(=O)OC)o1 ZINC000004204788 568951600 /nfs/dbraw/zinc/95/16/00/568951600.db2.gz NLTFNNXKOGTGNP-CXAGYDPISA-N 0 2 407.444 2.832 50 0 HFAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129426 568974909 /nfs/dbraw/zinc/97/49/09/568974909.db2.gz FYKJQCILLCJLBZ-CJNGLKHVSA-N 0 2 402.520 2.637 50 0 HFAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129426 568974911 /nfs/dbraw/zinc/97/49/11/568974911.db2.gz FYKJQCILLCJLBZ-CJNGLKHVSA-N 0 2 402.520 2.637 50 0 HFAALN CC[N@@H+]1CCC[C@H]1CNC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1 ZINC000249698662 569255411 /nfs/dbraw/zinc/25/54/11/569255411.db2.gz WAKNLWWSCDEJDY-MJGOQNOKSA-N 0 2 400.571 2.648 50 0 HFAALN C[C@@H](C(=O)N1CCc2nc(NS(C)(=O)=O)sc2C1)c1ccc(Cl)s1 ZINC000328592183 569415337 /nfs/dbraw/zinc/41/53/37/569415337.db2.gz KBKFUJRACYFGPW-MRVPVSSYSA-N 0 2 405.954 2.918 50 0 HFAALN COc1ccc(Cl)cc1N1C(=O)[C@@H]2ON=C(c3cccc(OC)c3OC)[C@H]2C1=O ZINC000008606972 571092730 /nfs/dbraw/zinc/09/27/30/571092730.db2.gz NKTABOJNWQMFFW-CRAIPNDOSA-N 0 2 416.817 2.658 50 0 HFAALN CN(CCc1ccccn1)C(=O)c1ccc2c(c1)[nH]c(=S)n(C[C@H]1CCCO1)c2=O ZINC000008661780 571099722 /nfs/dbraw/zinc/09/97/22/571099722.db2.gz CODIMGDVCZHNEV-QGZVFWFLSA-N 0 2 424.526 2.948 50 0 HFAALN O=C(Cc1cn2ccsc2n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008719978 571106769 /nfs/dbraw/zinc/10/67/69/571106769.db2.gz DJAIHHMCWMTZOP-UHFFFAOYSA-N 0 2 419.513 2.834 50 0 HFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1ccc(OCc2nccn2C)cc1 ZINC000040119813 571175836 /nfs/dbraw/zinc/17/58/36/571175836.db2.gz SOEBPUCTNSOOTA-UHFFFAOYSA-N 0 2 409.471 2.569 50 0 HFAALN COC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009120535 571225384 /nfs/dbraw/zinc/22/53/84/571225384.db2.gz XOCWQMXJOBCWNW-SNVBAGLBSA-N 0 2 424.953 2.516 50 0 HFAALN CCOC(=O)N1CCN([C@H](c2ccccc2F)C2Sc3nc(C)nn3C2=O)CC1 ZINC000022626967 557108263 /nfs/dbraw/zinc/10/82/63/557108263.db2.gz OBSPCLKYUSYURS-OAHLLOKOSA-N 0 2 419.482 2.807 50 0 HFAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000001042570 557154321 /nfs/dbraw/zinc/15/43/21/557154321.db2.gz FENBSPPJWAUCFU-UHFFFAOYSA-N 0 2 415.851 2.953 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccco3)cc2)no1 ZINC000002185057 557324029 /nfs/dbraw/zinc/32/40/29/557324029.db2.gz LFUAZRPLZTTXKK-UHFFFAOYSA-N 0 2 406.445 2.504 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccs3)cc2)no1 ZINC000002395004 557344204 /nfs/dbraw/zinc/34/42/04/557344204.db2.gz RYEQTTGDPMCPCC-UHFFFAOYSA-N 0 2 422.513 2.972 50 0 HFAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCCCc3ccccc3)c(=O)[nH]2)c1 ZINC000034768218 557462988 /nfs/dbraw/zinc/46/29/88/557462988.db2.gz NDLFOUKGNIBDGE-UHFFFAOYSA-N 0 2 422.485 2.943 50 0 biogenic HFAALN O=C(CCNc1nc(Cl)nc2[nH]cnc21)NCCc1c[nH]c2ccc(F)cc12 ZINC000013569481 558541748 /nfs/dbraw/zinc/54/17/48/558541748.db2.gz ZUMZTYRLPPFBHS-UHFFFAOYSA-N 0 2 401.833 2.788 50 0 HFAALN COC(=O)c1ccc(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)cc1 ZINC000013693615 558574843 /nfs/dbraw/zinc/57/48/43/558574843.db2.gz OLXUZGGQRVMUKN-UHFFFAOYSA-N 0 2 405.457 2.707 50 0 HFAALN O=C(CCCOc1ccc(F)cc1)N1CCC(NS(=O)(=O)c2ccccc2)CC1 ZINC000025896107 558651564 /nfs/dbraw/zinc/65/15/64/558651564.db2.gz BGKAEEGZXKXSRU-UHFFFAOYSA-N 0 2 420.506 2.954 50 0 HFAALN COc1cc(/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc2sc(=O)oc21 ZINC000000850314 558835819 /nfs/dbraw/zinc/83/58/19/558835819.db2.gz OSEZHGNDVGKLNT-XGICHPGQSA-N 0 2 402.815 2.978 50 0 HFAALN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000060348188 558859446 /nfs/dbraw/zinc/85/94/46/558859446.db2.gz LKHYNLJNZNEUMV-SFHVURJKSA-N 0 2 405.414 2.609 50 0 HFAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc3scnc3c2)c1 ZINC000058140978 558901383 /nfs/dbraw/zinc/90/13/83/558901383.db2.gz YSYYUCHVFJBSKU-UHFFFAOYSA-N 0 2 406.441 2.670 50 0 HFAALN C[C@@H](NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)c1n[nH]c(=O)[nH]1 ZINC000067817897 558993397 /nfs/dbraw/zinc/99/33/97/558993397.db2.gz NKYPDBWGQPAWJB-MRVPVSSYSA-N 0 2 422.392 2.984 50 0 HFAALN Cc1oc(-c2n[nH]cc2C(=O)N(C)C)cc1S(=O)(=O)Nc1cc(F)cc(F)c1 ZINC000097151633 558997343 /nfs/dbraw/zinc/99/73/43/558997343.db2.gz ULKAHNLTLLSWIQ-UHFFFAOYSA-N 0 2 410.402 2.759 50 0 HFAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)NC(C)(C)C)CC3)s1 ZINC000077356645 559002314 /nfs/dbraw/zinc/00/23/14/559002314.db2.gz NXMMXTNULPMYKE-UHFFFAOYSA-N 0 2 409.537 2.514 50 0 HFAALN O=C1[C@H]2CC=C(Cl)C[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000100081944 559129734 /nfs/dbraw/zinc/12/97/34/559129734.db2.gz KDOOIIJQDDHACY-KBPBESRZSA-N 0 2 423.903 2.966 50 0 HFAALN CC(=O)c1ccc(NC(=O)CSC2=Nc3ccc(F)cc3S(=O)(=O)N2)cc1 ZINC000004853652 559192031 /nfs/dbraw/zinc/19/20/31/559192031.db2.gz LWUFRDGULARTQW-UHFFFAOYSA-N 0 2 407.448 2.870 50 0 HFAALN Cc1ccc(S(=O)(=O)Nc2cc(-c3ccco3)nn2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000011795882 559259805 /nfs/dbraw/zinc/25/98/05/559259805.db2.gz YFRFGCHFNFLOGN-CQSZACIVSA-N 0 2 421.500 2.612 50 0 HFAALN COc1ccc(S(=O)(=O)Nc2nc(C(=O)NCc3cccs3)cs2)cc1 ZINC000011693242 560773568 /nfs/dbraw/zinc/77/35/68/560773568.db2.gz UPZAGFVTAWJVKA-UHFFFAOYSA-N 0 2 409.514 2.944 50 0 HFAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3cccc4ccccc43)C2)c1=O ZINC000101456618 560795580 /nfs/dbraw/zinc/79/55/80/560795580.db2.gz BQBTVGWKVKMPEC-IBGZPJMESA-N 0 2 420.469 2.893 50 0 HFAALN CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3cccc4ccccc43)C2)c(=O)[nH]c1=O ZINC000101456618 560795583 /nfs/dbraw/zinc/79/55/83/560795583.db2.gz BQBTVGWKVKMPEC-IBGZPJMESA-N 0 2 420.469 2.893 50 0 HFAALN CCOc1ccccc1[C@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(=O)CC ZINC000101495009 560796087 /nfs/dbraw/zinc/79/60/87/560796087.db2.gz ZOSWXQRJIQXNSZ-CQSZACIVSA-N 0 2 416.503 2.645 50 0 HFAALN C[C@H](c1ccccc1)n1c(=O)[nH]c(O)c([C@H]2c3[nH]c4ccccc4c3CCN2C)c1=O ZINC000020757539 568641957 /nfs/dbraw/zinc/64/19/57/568641957.db2.gz NVQXNLLUIAOHIL-SZNDQCEHSA-N 0 2 416.481 2.910 50 0 biogenic HFAALN O=C(COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccn1)NC1CCCC1 ZINC000016624321 568928620 /nfs/dbraw/zinc/92/86/20/568928620.db2.gz RUCULAQAZLZXLM-UHFFFAOYSA-N 0 2 409.895 2.973 50 0 HFAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129412 568974903 /nfs/dbraw/zinc/97/49/03/568974903.db2.gz FYKJQCILLCJLBZ-CZUORRHYSA-N 0 2 402.520 2.637 50 0 HFAALN CC[C@@H](C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008129412 568974904 /nfs/dbraw/zinc/97/49/04/568974904.db2.gz FYKJQCILLCJLBZ-CZUORRHYSA-N 0 2 402.520 2.637 50 0 HFAALN Cc1nc2sccn2c(=O)c1S(=O)(=O)Nc1ccc(Br)cc1 ZINC000006784598 569120961 /nfs/dbraw/zinc/12/09/61/569120961.db2.gz UBQPQMMXAXKQBR-UHFFFAOYSA-N 0 2 400.279 2.628 50 0 HFAALN OC(c1cccs1)=C1[C@H](c2ccc(O)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011990808 569399276 /nfs/dbraw/zinc/39/92/76/569399276.db2.gz JFYMLPYODLEHIC-HUBLWGQQSA-N 0 2 402.419 2.723 50 0 HFAALN OC(c1cccs1)=C1[C@@H](c2ccc(O)cc2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011990809 569399306 /nfs/dbraw/zinc/39/93/06/569399306.db2.gz JFYMLPYODLEHIC-ZOWXZIJZSA-N 0 2 402.419 2.723 50 0 HFAALN COC(=O)c1cccc(S(=O)(=O)Nc2cnc3c(Br)cccn23)c1 ZINC000328593977 569415687 /nfs/dbraw/zinc/41/56/87/569415687.db2.gz FQCJPMZQDPCDDO-UHFFFAOYSA-N 0 2 410.249 2.684 50 0 HFAALN CCN(CC)C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009647064 571276607 /nfs/dbraw/zinc/27/66/07/571276607.db2.gz MWXJLLDCEUBIFE-KRWDZBQOSA-N 0 2 416.547 2.981 50 0 HFAALN CCN(CC)C(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000009647064 571276608 /nfs/dbraw/zinc/27/66/08/571276608.db2.gz MWXJLLDCEUBIFE-KRWDZBQOSA-N 0 2 416.547 2.981 50 0 HFAALN COc1cc(NS(=O)(=O)c2c(C)[nH]c(C)c2C(=O)N2CCCC2)cc(OC)c1 ZINC000009684069 571279356 /nfs/dbraw/zinc/27/93/56/571279356.db2.gz KSHLPMASTWQBCJ-UHFFFAOYSA-N 0 2 407.492 2.686 50 0 HFAALN COc1ccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c(OC)c1OC ZINC000004386317 132276218 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HFAALN O=C1N[C@H](c2ccc3c(c2)OCO3)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000013427367 558532563 /nfs/dbraw/zinc/53/25/63/558532563.db2.gz BLUSYAKAHOJHAT-IOASZLSFSA-N 0 2 414.361 2.581 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2c(C)noc2C)CC3)no1 ZINC000077505699 559007746 /nfs/dbraw/zinc/00/77/46/559007746.db2.gz HTAAEIDFLLMLFX-UHFFFAOYSA-N 0 2 416.459 2.587 50 0 HFAALN COCCCn1c(SCC(=O)OC)nc2c(-c3ccccc3)cn(C)c2c1=O ZINC000033274015 559034478 /nfs/dbraw/zinc/03/44/78/559034478.db2.gz DGJVJBORHDIHQT-UHFFFAOYSA-N 0 2 401.488 2.704 50 0 HFAALN CCc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)s1 ZINC000005075797 559240992 /nfs/dbraw/zinc/24/09/92/559240992.db2.gz HPMXGAYAXMFHFF-UHFFFAOYSA-N 0 2 400.547 2.960 50 0 HFAALN CCCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C)s3)cc2C1 ZINC000008840479 560639732 /nfs/dbraw/zinc/63/97/32/560639732.db2.gz MLAXCWQYAUHERM-UHFFFAOYSA-N 0 2 414.574 2.955 50 0 HFAALN CCCCn1c(=O)c(C2=NN[C@@H](c3ccc(OC)cc3OC)C2)c(O)[nH]c1=S ZINC000101495264 560796392 /nfs/dbraw/zinc/79/63/92/560796392.db2.gz WLUXSZQZWMPQRJ-CYBMUJFWSA-N 0 2 404.492 2.867 50 0 HFAALN CCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S ZINC000101495264 560796393 /nfs/dbraw/zinc/79/63/93/560796393.db2.gz WLUXSZQZWMPQRJ-CYBMUJFWSA-N 0 2 404.492 2.867 50 0 HFAALN COc1ccc(N2C(=O)[C@@H]3ON=C(c4ccc(Br)cc4)C3=C2O)cc1 ZINC000103533573 560842905 /nfs/dbraw/zinc/84/29/05/560842905.db2.gz COWXPFUXKDRYHE-GOEBONIOSA-N 0 2 401.216 2.750 50 0 HFAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])[N@H+](C)CC3)OCO2 ZINC000020757134 568641505 /nfs/dbraw/zinc/64/15/05/568641505.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(C(C)C)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000020757134 568641506 /nfs/dbraw/zinc/64/15/06/568641506.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C(C)C)c1=O)[N@H+](C)CC3)OCO2 ZINC000020757134 568641507 /nfs/dbraw/zinc/64/15/07/568641507.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=S)n(C(C)C)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020757134 568641508 /nfs/dbraw/zinc/64/15/08/568641508.db2.gz JVCBUPSCEATPDX-AWEZNQCLSA-N 0 2 405.476 2.507 50 0 biogenic HFAALN O=C(CSc1nc(=O)cc(O)n1C1CCCC1)Nc1cccc2nsnc21 ZINC000019080206 568752619 /nfs/dbraw/zinc/75/26/19/568752619.db2.gz YZDOAZFLGCGRET-UHFFFAOYSA-N 0 2 403.489 2.800 50 0 HFAALN CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc3cc(C)cnc32)cc1 ZINC000012525788 568842882 /nfs/dbraw/zinc/84/28/82/568842882.db2.gz DCLWUCCGDFJWOY-UHFFFAOYSA-N 0 2 405.501 2.642 50 0 HFAALN CN1C(=O)N[C@H](c2ccc(O)cc2)C(=C(O)c2cccs2)[C@]1(O)C(F)(F)F ZINC000004100624 568942563 /nfs/dbraw/zinc/94/25/63/568942563.db2.gz QFDNUFFOHGSKGW-ZENOOKHLSA-N 0 2 400.378 2.900 50 0 HFAALN COc1ccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)cc1OC ZINC000006502341 569061627 /nfs/dbraw/zinc/06/16/27/569061627.db2.gz BVFRWQVGDQHDCV-UHFFFAOYSA-N 0 2 408.867 2.798 50 0 HFAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 ZINC000006590699 569068660 /nfs/dbraw/zinc/06/86/60/569068660.db2.gz NKXSOAQNEKTJEQ-UHFFFAOYSA-N 0 2 414.443 2.808 50 0 HFAALN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)C1 ZINC000007054464 569214393 /nfs/dbraw/zinc/21/43/93/569214393.db2.gz VPCSZWJWEFBLGT-CYBMUJFWSA-N 0 2 400.547 2.970 50 0 HFAALN CCn1c(SCc2nn3c(nc(C)cc3=O)[nH]2)nnc1-c1cccc(Cl)c1 ZINC000170595577 569241536 /nfs/dbraw/zinc/24/15/36/569241536.db2.gz UYONERHXGPWAHQ-UHFFFAOYSA-N 0 2 401.883 2.950 50 0 HFAALN COC(=O)c1ccc2nc(NC(=O)c3c(C)c(C)sc3-n3cnnn3)sc2c1 ZINC000524735700 569291817 /nfs/dbraw/zinc/29/18/17/569291817.db2.gz SBDMWFBIYIUGKF-UHFFFAOYSA-N 0 2 414.472 2.989 50 0 HFAALN CCOC(=O)c1cc(NS(=O)(=O)c2cc(Br)ccc2OC)c[nH]1 ZINC000078967442 569422117 /nfs/dbraw/zinc/42/21/17/569422117.db2.gz KFPYACDRNVSOTC-UHFFFAOYSA-N 0 2 403.254 2.763 50 0 HFAALN O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)NC1CCCCC1 ZINC000032836352 527077732 /nfs/dbraw/zinc/07/77/32/527077732.db2.gz LRDGJAIXRWZVDA-UHFFFAOYSA-N 0 2 402.476 2.556 50 0 HFAALN COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)ncn3)cc2)c1 ZINC000000945491 557122805 /nfs/dbraw/zinc/12/28/05/557122805.db2.gz VUTNOTNARNTUBO-UHFFFAOYSA-N 0 2 414.443 2.547 50 0 HFAALN Cn1c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2n(C)c1=O ZINC000001058495 557162512 /nfs/dbraw/zinc/16/25/12/557162512.db2.gz HZGYZDNQKCEQGA-UHFFFAOYSA-N 0 2 402.295 2.502 50 0 HFAALN CC(C)COc1ccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)cc1 ZINC000034763964 557461156 /nfs/dbraw/zinc/46/11/56/557461156.db2.gz IPNQHNCXQZYQAS-UHFFFAOYSA-N 0 2 407.474 2.923 50 0 HFAALN CC[C@H](C)Oc1cccc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)c1 ZINC000034765187 557461867 /nfs/dbraw/zinc/46/18/67/557461867.db2.gz HDLBXBMLEQIMEM-AWEZNQCLSA-N 0 2 402.520 2.930 50 0 HFAALN COc1cc(-c2nnc(CCC(=O)N3CCSCC3)c(=O)[nH]2)ccc1OC(C)C ZINC000034765979 557462110 /nfs/dbraw/zinc/46/21/10/557462110.db2.gz VJHCPODDRKFGHU-UHFFFAOYSA-N 0 2 418.519 2.548 50 0 HFAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)c1 ZINC000034768208 557463008 /nfs/dbraw/zinc/46/30/08/557463008.db2.gz HKIIRLFWQRBMPH-UHFFFAOYSA-N 0 2 414.487 2.614 50 0 HFAALN CC(C)CCc1c([O-])nc(SCC[NH+]2CCOCC2)n(-c2ccccc2)c1=O ZINC000013382306 558531168 /nfs/dbraw/zinc/53/11/68/558531168.db2.gz KBKLFGZNVSBONJ-UHFFFAOYSA-N 0 2 403.548 2.951 50 0 HFAALN CCc1nn2c(nc(CNc3ccccc3C(=O)NCC(F)(F)F)cc2=O)s1 ZINC000025899592 558651792 /nfs/dbraw/zinc/65/17/92/558651792.db2.gz BXSHZPKLAWWZIP-UHFFFAOYSA-N 0 2 411.409 2.618 50 0 HFAALN CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3c(C)noc3C)cc2s1 ZINC000033299052 559048385 /nfs/dbraw/zinc/04/83/85/559048385.db2.gz SFQZOTGUOIKCLE-UHFFFAOYSA-N 0 2 415.518 2.886 50 0 HFAALN O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)s1 ZINC000033763800 559242646 /nfs/dbraw/zinc/24/26/46/559242646.db2.gz KNEWXGUJYWWJFN-UHFFFAOYSA-N 0 2 406.938 2.987 50 0 HFAALN CC(C)NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000005294133 560562204 /nfs/dbraw/zinc/56/22/04/560562204.db2.gz AULVQHMHUZPUCZ-MRXNPFEDSA-N 0 2 402.520 2.637 50 0 HFAALN CC(C)NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000005294133 560562206 /nfs/dbraw/zinc/56/22/06/560562206.db2.gz AULVQHMHUZPUCZ-MRXNPFEDSA-N 0 2 402.520 2.637 50 0 HFAALN CCCCn1c(=O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c(O)[nH]c1=S ZINC000101495203 560796295 /nfs/dbraw/zinc/79/62/95/560796295.db2.gz HMTOQRZNEFQBIE-LBPRGKRZSA-N 0 2 404.492 2.867 50 0 HFAALN CCCCn1c(O)c(C2=NN[C@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S ZINC000101495203 560796297 /nfs/dbraw/zinc/79/62/97/560796297.db2.gz HMTOQRZNEFQBIE-LBPRGKRZSA-N 0 2 404.492 2.867 50 0 HFAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)N1CCOCC1 ZINC000101833042 560803044 /nfs/dbraw/zinc/80/30/44/560803044.db2.gz NDLBTGUUWVOFAB-UHFFFAOYSA-N 0 2 416.478 2.940 50 0 HFAALN COc1ccc(N2C(=O)[C@H]3ON=C(c4ccc(Br)cc4)C3=C2O)cc1 ZINC000103533569 560842778 /nfs/dbraw/zinc/84/27/78/560842778.db2.gz COWXPFUXKDRYHE-HOCLYGCPSA-N 0 2 401.216 2.750 50 0 HFAALN O=c1[nH]c2cc(Br)c(S(=O)(=O)Nc3nccs3)c(Cl)c2o1 ZINC000095451079 568614520 /nfs/dbraw/zinc/61/45/20/568614520.db2.gz LABVQSRQVYAYSV-UHFFFAOYSA-N 0 2 410.658 2.794 50 0 HFAALN Cn1ncc2c1[nH]cc(C(=O)NCc1ccc(Cn3cnc4ccccc43)cc1)c2=O ZINC000095456856 568618098 /nfs/dbraw/zinc/61/80/98/568618098.db2.gz NMUBJNJZTBNKGC-UHFFFAOYSA-N 0 2 412.453 2.590 50 0 HFAALN O=C1O[C@@H](c2c(=O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c2O)c2ccccc21 ZINC000095483427 568635074 /nfs/dbraw/zinc/63/50/74/568635074.db2.gz XQUGQHXYPVLXFB-CQSZACIVSA-N 0 2 404.300 2.510 50 0 HFAALN Cc1nc(NS(=O)(=O)c2ccc(Br)cc2)sc1C(=O)N(C)C ZINC000005924890 568829882 /nfs/dbraw/zinc/82/98/82/568829882.db2.gz LUHVXUSAUDMYJC-UHFFFAOYSA-N 0 2 404.311 2.717 50 0 HFAALN CON(C)C(=O)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000012525902 568842874 /nfs/dbraw/zinc/84/28/74/568842874.db2.gz QWISHFDRYALMJT-UHFFFAOYSA-N 0 2 405.295 2.945 50 0 HFAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)N1CCOCC1 ZINC000003043803 568848451 /nfs/dbraw/zinc/84/84/51/568848451.db2.gz QUEIRHIOGNCFQY-UHFFFAOYSA-N 0 2 415.902 2.859 50 0 HFAALN CC(C)(C)NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000057681433 568858236 /nfs/dbraw/zinc/85/82/36/568858236.db2.gz XGTZLTQHOPYNSH-HNNXBMFYSA-N 0 2 402.520 2.637 50 0 HFAALN CC(C)(C)NC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000057681433 568858237 /nfs/dbraw/zinc/85/82/37/568858237.db2.gz XGTZLTQHOPYNSH-HNNXBMFYSA-N 0 2 402.520 2.637 50 0 HFAALN CCC[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccs2)CC1 ZINC000058009301 568875081 /nfs/dbraw/zinc/87/50/81/568875081.db2.gz DGSYZSNLCKAUGU-UHFFFAOYSA-N 0 2 409.533 2.779 50 0 HFAALN O=C(Nc1ccc2c(c1)OCO2)c1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000012628086 568881882 /nfs/dbraw/zinc/88/18/82/568881882.db2.gz MFECYFVYMWYOPV-UHFFFAOYSA-N 0 2 403.441 2.925 50 0 HFAALN Cc1nn(C)c(C)c1S(=O)(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000008156557 568977962 /nfs/dbraw/zinc/97/79/62/568977962.db2.gz SFQAEBJOIISFPV-UHFFFAOYSA-N 0 2 400.508 2.823 50 0 HFAALN COc1cc(OC)cc(C(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c1 ZINC000015861952 569015667 /nfs/dbraw/zinc/01/56/67/569015667.db2.gz WKPZGUMFKAVGBO-UHFFFAOYSA-N 0 2 407.473 2.937 50 0 HFAALN O=S(=O)(Nc1cnn(-c2ncc(N3CCCC3)cn2)c1)c1ccc2c(c1)CCCC2 ZINC000065231916 569201272 /nfs/dbraw/zinc/20/12/72/569201272.db2.gz JXJIQHBARAJFPV-UHFFFAOYSA-N 0 2 424.530 2.942 50 0 HFAALN CCOC(=O)c1cc(S(=O)(=O)Nc2csnc2C(=O)OC)c(F)cc1Cl ZINC000253424690 569368033 /nfs/dbraw/zinc/36/80/33/569368033.db2.gz JTBOALZSDHYSFP-UHFFFAOYSA-N 0 2 422.843 2.700 50 0 HFAALN CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(C)s3)cc2C1 ZINC000008840379 571123472 /nfs/dbraw/zinc/12/34/72/571123472.db2.gz NQPKIDKDGLGDFI-UHFFFAOYSA-N 0 2 400.547 2.565 50 0 HFAALN COc1ccc(C)cc1NS(=O)(=O)c1c(C)n(C)c(C)c1C(=O)N1CCCC1 ZINC000009684855 571279620 /nfs/dbraw/zinc/27/96/20/571279620.db2.gz VQCWNUIMCSBVBX-UHFFFAOYSA-N 0 2 405.520 2.996 50 0 HFAALN COc1ccccc1CNC(=O)Cc1csc(NS(=O)(=O)c2ccccc2)n1 ZINC000009828690 571286921 /nfs/dbraw/zinc/28/69/21/571286921.db2.gz SNETVOISBKITJX-UHFFFAOYSA-N 0 2 417.512 2.811 50 0 HFAALN Cc1cccc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)c1 ZINC000038160491 571317535 /nfs/dbraw/zinc/31/75/35/571317535.db2.gz RJSZNISATJDDDB-LFIBNONCSA-N 0 2 403.398 2.564 50 0 HFAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCCc1ccccn1 ZINC000032657854 527237955 /nfs/dbraw/zinc/23/79/55/527237955.db2.gz RSOLMBJTGZUEGU-UHFFFAOYSA-N 0 2 401.513 2.845 50 0 HFAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000000786511 557080342 /nfs/dbraw/zinc/08/03/42/557080342.db2.gz QDVFUOGBDVZSPH-UHFFFAOYSA-N 0 2 414.443 2.547 50 0 HFAALN COc1ccc(CCNC(=O)CCc2nnc(-c3cccc(C)c3)[nH]c2=O)cc1OC ZINC000034768693 557463327 /nfs/dbraw/zinc/46/33/27/557463327.db2.gz XBPLMNHGSYVVPR-UHFFFAOYSA-N 0 2 422.485 2.861 50 0 biogenic HFAALN CCc1nc2n(n1)C(=O)C([C@@H](c1cccc(Cl)c1)N1CCN(C(C)=O)CC1)S2 ZINC000022855101 557842195 /nfs/dbraw/zinc/84/21/95/557842195.db2.gz IWEHXBZDWKDUEY-MRXNPFEDSA-N 0 2 419.938 2.966 50 0 HFAALN COC(=O)Cc1csc(NC(=O)Cc2c(C)c3cc(Cl)c(O)cc3oc2=O)n1 ZINC000013548681 558538515 /nfs/dbraw/zinc/53/85/15/558538515.db2.gz JPMLMHANEUYNDN-UHFFFAOYSA-N 0 2 422.846 2.814 50 0 HFAALN O=C(Nc1nc(-c2ccccc2F)n[nH]1)N1CCN(C(=O)c2cccs2)CC1 ZINC000023310905 558548545 /nfs/dbraw/zinc/54/85/45/558548545.db2.gz KVXYAFOOQOPYTF-UHFFFAOYSA-N 0 2 400.439 2.662 50 0 HFAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O ZINC000013611120 558548566 /nfs/dbraw/zinc/54/85/66/558548566.db2.gz SBYIUXAUEACNKU-HNNXBMFYSA-N 0 2 401.426 2.706 50 0 HFAALN CN(C)S(=O)(=O)c1cccc(S(=O)(=O)Nc2ccccc2OC(F)(F)F)c1 ZINC000024374472 558596344 /nfs/dbraw/zinc/59/63/44/558596344.db2.gz JYJGELJWDYAFKH-UHFFFAOYSA-N 0 2 424.422 2.636 50 0 HFAALN O=C1[C@@H]2CC=C(Cl)C[C@@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000016265565 558776793 /nfs/dbraw/zinc/77/67/93/558776793.db2.gz KDOOIIJQDDHACY-KGLIPLIRSA-N 0 2 423.903 2.966 50 0 HFAALN COc1ccc(-c2n[nH]c(NC(=O)c3nc(C)n(-c4ccc(F)cc4)n3)n2)c(OC)c1 ZINC000058163096 558906287 /nfs/dbraw/zinc/90/62/87/558906287.db2.gz QICSILNNBYUJEK-UHFFFAOYSA-N 0 2 423.408 2.769 50 0 HFAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)S1 ZINC000014247796 559161967 /nfs/dbraw/zinc/16/19/67/559161967.db2.gz IQWRZRFYZDYUCI-INIZCTEOSA-N 0 2 402.520 2.591 50 0 HFAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)S1 ZINC000014247796 559161969 /nfs/dbraw/zinc/16/19/69/559161969.db2.gz IQWRZRFYZDYUCI-INIZCTEOSA-N 0 2 402.520 2.591 50 0 HFAALN Cn1c(O)c(C2=Nc3ccccc3S[C@H](c3cccc(O)c3)C2)c(=O)n(C)c1=O ZINC000101766406 560799758 /nfs/dbraw/zinc/79/97/58/560799758.db2.gz PYXAFDHQSQJYNH-KRWDZBQOSA-N 0 2 409.467 2.853 50 0 HFAALN CC(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762382 560800464 /nfs/dbraw/zinc/80/04/64/560800464.db2.gz XUPDPHRJMKFAEP-SFHVURJKSA-N 0 2 404.470 2.853 50 0 HFAALN CC(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762382 560800465 /nfs/dbraw/zinc/80/04/65/560800465.db2.gz XUPDPHRJMKFAEP-SFHVURJKSA-N 0 2 404.470 2.853 50 0 HFAALN Cc1cccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)COc2ccccc2)c1 ZINC000101802194 560802051 /nfs/dbraw/zinc/80/20/51/560802051.db2.gz FJOBZILPEIVBDV-UHFFFAOYSA-N 0 2 403.442 2.647 50 0 HFAALN CCn1c(=O)c2ccc(C(=O)NCC(C)(C)C(=O)OC(C)(C)C)cc2[nH]c1=S ZINC000102068241 560807661 /nfs/dbraw/zinc/80/76/61/560807661.db2.gz HZAHQOGLITYHMJ-UHFFFAOYSA-N 0 2 405.520 2.803 50 0 HFAALN COc1ccc(Cl)cc1N1C(=O)[C@H]2ON=C(c3cccc(OC)c3OC)[C@@H]2C1=O ZINC000102888595 560832844 /nfs/dbraw/zinc/83/28/44/560832844.db2.gz NKTABOJNWQMFFW-YJBOKZPZSA-N 0 2 416.817 2.658 50 0 HFAALN COc1ccc(Cc2nnc(SCC(=O)Nc3cccc(C(C)=O)c3)[nH]c2=O)cc1 ZINC000012347869 568495892 /nfs/dbraw/zinc/49/58/92/568495892.db2.gz PTXTUUBCOPTULI-UHFFFAOYSA-N 0 2 424.482 2.698 50 0 HFAALN COC(=O)CCSc1ncccc1NS(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000096013531 568685485 /nfs/dbraw/zinc/68/54/85/568685485.db2.gz SYYLHSKPYLFKMK-UHFFFAOYSA-N 0 2 421.422 2.951 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCc1ccc(C)cc1)c2=O ZINC000012415880 568717918 /nfs/dbraw/zinc/71/79/18/568717918.db2.gz RRJFXEHJZNBSPP-UHFFFAOYSA-N 0 2 411.483 2.861 50 0 HFAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)cccc3F)cc2)ncn1 ZINC000000945090 568754411 /nfs/dbraw/zinc/75/44/11/568754411.db2.gz FLQPKRJLDNMYBA-UHFFFAOYSA-N 0 2 420.397 2.817 50 0 HFAALN COc1ccc(S(=O)(=O)Nc2nnc(Cc3ccc(OC)c(OC)c3)s2)cc1 ZINC000000987638 568760669 /nfs/dbraw/zinc/76/06/69/568760669.db2.gz JKUOIVPYYCOABN-UHFFFAOYSA-N 0 2 421.500 2.956 50 0 HFAALN Cc1cc(C)n2nc(S(=O)(=O)Nc3c(C)c(Cl)c(C)nc3Cl)nc2n1 ZINC000001059324 568765819 /nfs/dbraw/zinc/76/58/19/568765819.db2.gz PUIDMJBPUPNLAS-UHFFFAOYSA-N 0 2 401.279 2.861 50 0 HFAALN CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)Nc2c(C)nn(C(C)C)c2C)c1 ZINC000057279439 568825726 /nfs/dbraw/zinc/82/57/26/568825726.db2.gz CGIOFELPZKKNRD-UHFFFAOYSA-N 0 2 419.511 2.564 50 0 HFAALN Cc1n[nH]c(C)c1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1ccc(F)cc1 ZINC000012605357 568870926 /nfs/dbraw/zinc/87/09/26/568870926.db2.gz PSVUMQIKHCFTGS-UHFFFAOYSA-N 0 2 424.479 2.767 50 0 HFAALN COc1ccc(CCNC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000012628006 568881689 /nfs/dbraw/zinc/88/16/89/568881689.db2.gz WETJDFCGCYHMNO-UHFFFAOYSA-N 0 2 417.512 2.925 50 0 HFAALN COc1ccc(Cc2nnc(SCC(=O)Nc3ccc(OC)cc3)[nH]c2=O)cc1 ZINC000004317392 568962640 /nfs/dbraw/zinc/96/26/40/568962640.db2.gz XGRLOFDRLBFWGD-UHFFFAOYSA-N 0 2 412.471 2.916 50 0 HFAALN Cc1nc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)nc(C)n3)cc2)cs1 ZINC000007995593 568967378 /nfs/dbraw/zinc/96/73/78/568967378.db2.gz XUOBBTIVMNYTOC-UHFFFAOYSA-N 0 2 417.516 2.840 50 0 HFAALN COC(=O)c1c(SCC(=O)NCc2cccc(OC)c2)[nH]c2ccccc2c1=O ZINC000015731530 568982009 /nfs/dbraw/zinc/98/20/09/568982009.db2.gz XZVXHAHEJUZWPN-UHFFFAOYSA-N 0 2 412.467 2.732 50 0 HFAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCCC2)c1 ZINC000008278375 568987105 /nfs/dbraw/zinc/98/71/05/568987105.db2.gz YKAUYEQBNBOXTP-QGZVFWFLSA-N 0 2 414.531 2.735 50 0 HFAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)N2CCCC2)c1 ZINC000008278375 568987106 /nfs/dbraw/zinc/98/71/06/568987106.db2.gz YKAUYEQBNBOXTP-QGZVFWFLSA-N 0 2 414.531 2.735 50 0 HFAALN CCOC(=O)c1cc(S(=O)(=O)Nc2cc(Cl)c(OC)cc2OC)c(C)n1C ZINC000064923257 569122585 /nfs/dbraw/zinc/12/25/85/569122585.db2.gz WSUHOJLQLTXHIR-UHFFFAOYSA-N 0 2 416.883 2.982 50 0 HFAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000007109320 569221406 /nfs/dbraw/zinc/22/14/06/569221406.db2.gz IZPXZHOKVNVIPZ-UHFFFAOYSA-N 0 2 421.471 2.789 50 0 HFAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=S)n(-c2ccccc2)c1O ZINC000002266483 569325775 /nfs/dbraw/zinc/32/57/75/569325775.db2.gz DVLZROFUJHVEPY-OAHLLOKOSA-N 0 2 412.423 2.878 50 0 HFAALN COC(=O)c1[nH]c2ccc(F)cc2c1NS(=O)(=O)c1ccc(OC)c(OC)c1 ZINC000002340672 569376260 /nfs/dbraw/zinc/37/62/60/569376260.db2.gz PXDNZXJCWXPZOJ-UHFFFAOYSA-N 0 2 408.407 2.912 50 0 HFAALN COc1ccccc1[C@H](NS(=O)(=O)c1cc(F)c(F)cc1F)c1noc(C)n1 ZINC000078808828 569420593 /nfs/dbraw/zinc/42/05/93/569420593.db2.gz UVZYUIJXTKQCQO-INIZCTEOSA-N 0 2 413.377 2.872 50 0 HFAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCOCC1)c1ccc(Cl)cc1 ZINC000006270502 132310051 /nfs/dbraw/zinc/31/00/51/132310051.db2.gz PZVBAWCLPLQTKA-UHFFFAOYSA-N 0 2 404.879 2.921 50 0 HFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3ccc(OC)cc3OC)C2=O)cc1 ZINC000009089682 132335714 /nfs/dbraw/zinc/33/57/14/132335714.db2.gz ZFSUTFJWRBJVTC-PDGQHHTCSA-N 0 2 411.414 2.681 50 0 HFAALN CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(C)s3)ccc21 ZINC000012180499 132355833 /nfs/dbraw/zinc/35/58/33/132355833.db2.gz YGCGJQYNJSIBMT-UHFFFAOYSA-N 0 2 400.547 2.960 50 0 HFAALN CCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000004869572 534932419 /nfs/dbraw/zinc/93/24/19/534932419.db2.gz NSEAVJDXJMSDJK-UHFFFAOYSA-N 0 2 403.454 2.698 50 0 HFAALN CCOc1cccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[nH]2)c1 ZINC000034764823 557461707 /nfs/dbraw/zinc/46/17/07/557461707.db2.gz JXFPRZXCGBIADR-UHFFFAOYSA-N 0 2 422.485 2.943 50 0 HFAALN O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O)NCc1ccncc1 ZINC000034767556 557462784 /nfs/dbraw/zinc/46/27/84/557462784.db2.gz ILUMYYUASJLSKD-UHFFFAOYSA-N 0 2 403.364 2.907 50 0 HFAALN CCOc1ccc([C@@H]2[C@@H](C(=O)[O-])c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000004435207 558558419 /nfs/dbraw/zinc/55/84/19/558558419.db2.gz BPLQQECAZCKOIZ-FCHUYYIVSA-N 0 2 424.497 2.783 50 0 HFAALN C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)c2cc(Br)ccc2F)C1=O ZINC000025324505 558637969 /nfs/dbraw/zinc/63/79/69/558637969.db2.gz TVNLOXSZOCTFDV-KRWDZBQOSA-N 0 2 406.211 2.700 50 0 HFAALN COC(=O)c1cc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c(F)cc1F ZINC000072277400 558703495 /nfs/dbraw/zinc/70/34/95/558703495.db2.gz STNDECWKZACZCZ-UHFFFAOYSA-N 0 2 424.425 2.788 50 0 HFAALN CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000060348189 558859417 /nfs/dbraw/zinc/85/94/17/558859417.db2.gz LKHYNLJNZNEUMV-GOSISDBHSA-N 0 2 405.414 2.609 50 0 HFAALN Cc1nnc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)s1 ZINC000077320648 559001341 /nfs/dbraw/zinc/00/13/41/559001341.db2.gz PKSKTYJRTQUTAA-UHFFFAOYSA-N 0 2 414.512 2.846 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc3c(c2)CN(C(=O)c2cncc(C)c2)CC3)no1 ZINC000077322796 559001470 /nfs/dbraw/zinc/00/14/70/559001470.db2.gz SQZNIELQIFDDBR-UHFFFAOYSA-N 0 2 412.471 2.686 50 0 HFAALN COc1cc(NS(=O)(=O)c2ccc(Br)cc2Br)ncn1 ZINC000095444306 559078642 /nfs/dbraw/zinc/07/86/42/559078642.db2.gz CQSLASRJEBOWKZ-UHFFFAOYSA-N 0 2 423.086 2.811 50 0 HFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000014250721 559162312 /nfs/dbraw/zinc/16/23/12/559162312.db2.gz IJUIMAHEKKWBOV-UHFFFAOYSA-N 0 2 405.867 2.739 50 0 HFAALN O=c1[nH]c(=O)n(-c2ccccc2Cl)c([O-])c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000100758513 559264459 /nfs/dbraw/zinc/26/44/59/559264459.db2.gz IWVPSWPFEBJCCP-GOSISDBHSA-N 0 2 408.845 2.601 50 0 biogenic HFAALN Cn1c(O)c(C2=Nc3ccccc3S[C@@H](c3cccc(O)c3)C2)c(=O)n(C)c1=O ZINC000101766408 560799828 /nfs/dbraw/zinc/79/98/28/560799828.db2.gz PYXAFDHQSQJYNH-QGZVFWFLSA-N 0 2 409.467 2.853 50 0 HFAALN COc1ccc(NCc2nn3c(nc(C)c(Cc4ccccc4)c3=O)[nH]2)c(OC)c1 ZINC000101802791 560802108 /nfs/dbraw/zinc/80/21/08/560802108.db2.gz BDOOCXDFHCHFJR-UHFFFAOYSA-N 0 2 405.458 2.946 50 0 HFAALN CN(Cc1ccccc1)C(=O)N1CCN(C(=O)c2cc(F)c(F)c(O)c2F)CC1 ZINC000095468992 568625337 /nfs/dbraw/zinc/62/53/37/568625337.db2.gz KRCKVZWNGHUPME-UHFFFAOYSA-N 0 2 407.392 2.819 50 0 HFAALN O=C1O[C@H](c2c(=O)[nH]c(=O)n(-c3cccc(C(F)(F)F)c3)c2O)c2ccccc21 ZINC000095483428 568634919 /nfs/dbraw/zinc/63/49/19/568634919.db2.gz XQUGQHXYPVLXFB-AWEZNQCLSA-N 0 2 404.300 2.510 50 0 HFAALN COc1cc2c(cc1OC)[C@H](CC(=O)[O-])[N@H+](CC(=O)Nc1ccccc1F)CC2 ZINC000021642917 568727795 /nfs/dbraw/zinc/72/77/95/568727795.db2.gz CIROPKWNAMTABH-KRWDZBQOSA-N 0 2 402.422 2.856 50 0 HFAALN COc1cc2c(cc1OC)[C@H](CC(=O)[O-])[N@@H+](CC(=O)Nc1ccccc1F)CC2 ZINC000021642917 568727796 /nfs/dbraw/zinc/72/77/96/568727796.db2.gz CIROPKWNAMTABH-KRWDZBQOSA-N 0 2 402.422 2.856 50 0 HFAALN Cc1cccc(N2N=C(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)CCC2=O)c1 ZINC000018826647 568741484 /nfs/dbraw/zinc/74/14/84/568741484.db2.gz RLRWTSQSQRVWCY-UHFFFAOYSA-N 0 2 420.513 2.701 50 0 HFAALN CCOC(=O)c1c[nH]nc1S(=O)(=O)Oc1ccc(C2SCCS2)cc1 ZINC000012556578 568855797 /nfs/dbraw/zinc/85/57/97/568855797.db2.gz LFGDJSKWNYCICU-UHFFFAOYSA-N 0 2 400.503 2.833 50 0 HFAALN CC(=O)Nc1ccc(C(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)cc1 ZINC000015861991 569015726 /nfs/dbraw/zinc/01/57/26/569015726.db2.gz RIBLQOGKIAMCQY-UHFFFAOYSA-N 0 2 404.473 2.879 50 0 HFAALN O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)N1CCCCCC1 ZINC000012950359 569029501 /nfs/dbraw/zinc/02/95/01/569029501.db2.gz ZFKRNWBAYZFWTQ-UHFFFAOYSA-N 0 2 402.476 2.510 50 0 HFAALN COc1ccc(N2C(=O)[C@@H]3ON=C(c4ccc(Br)cc4)C3=C2O)cc1 ZINC000006646590 569079273 /nfs/dbraw/zinc/07/92/73/569079273.db2.gz COWXPFUXKDRYHE-GDBMZVCRSA-N 0 2 401.216 2.750 50 0 HFAALN O=C1C([C@@H](c2ccc(Br)s2)N2CCOCC2)Sc2ncnn21 ZINC000252485552 569387519 /nfs/dbraw/zinc/38/75/19/569387519.db2.gz GYPUPAVUNLXRJZ-SNVBAGLBSA-N 0 2 401.311 2.742 50 0 HFAALN CC(C)CCNC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000039516472 571132371 /nfs/dbraw/zinc/13/23/71/571132371.db2.gz OXLHZCQPBOIQNH-QGZVFWFLSA-N 0 2 416.547 2.885 50 0 HFAALN CC(C)CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000039516472 571132374 /nfs/dbraw/zinc/13/23/74/571132374.db2.gz OXLHZCQPBOIQNH-QGZVFWFLSA-N 0 2 416.547 2.885 50 0 HFAALN CC(C)c1c(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cnn1-c1ccccn1 ZINC000032912206 519830635 /nfs/dbraw/zinc/83/06/35/519830635.db2.gz QCEHYRKKTARDLQ-UHFFFAOYSA-N 0 2 408.487 2.961 50 0 HFAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Cl)cc1 ZINC000000917267 557117928 /nfs/dbraw/zinc/11/79/28/557117928.db2.gz NKJNIWOVEMHVKQ-UHFFFAOYSA-N 0 2 424.891 2.732 50 0 HFAALN COc1ccc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)cc1OC ZINC000034766129 557462131 /nfs/dbraw/zinc/46/21/31/557462131.db2.gz TYMLXGMKFJQICO-UHFFFAOYSA-N 0 2 414.487 2.614 50 0 HFAALN Cc1nn(C(F)F)c(C)c1S(=O)(=O)Nc1ncn(Cc2cccc(Cl)c2)n1 ZINC000002804398 557763358 /nfs/dbraw/zinc/76/33/58/557763358.db2.gz KMMYVWFHTNQHSF-UHFFFAOYSA-N 0 2 416.841 2.989 50 0 HFAALN OC(c1cccs1)=C1[C@H](c2ccc(O)cc2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000004387912 558488176 /nfs/dbraw/zinc/48/81/76/558488176.db2.gz JFYMLPYODLEHIC-SLEUVZQESA-N 0 2 402.419 2.723 50 0 HFAALN Cc1cc(NS(=O)(=O)c2cc(CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)ccc2C)no1 ZINC000033255752 558923527 /nfs/dbraw/zinc/92/35/27/558923527.db2.gz DQIDRXCIXVVXDL-HOTGVXAUSA-N 0 2 417.487 2.767 50 0 HFAALN COc1cccc(CN2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)c1 ZINC000019565297 558925149 /nfs/dbraw/zinc/92/51/49/558925149.db2.gz CDCMLGZMFAHFNP-UHFFFAOYSA-N 0 2 400.475 2.679 50 0 HFAALN C[C@H](NC(=O)c1csc2nc(-c3ccc(C(F)(F)F)cc3)cn12)c1n[nH]c(=O)[nH]1 ZINC000067817895 558993400 /nfs/dbraw/zinc/99/34/00/558993400.db2.gz NKYPDBWGQPAWJB-QMMMGPOBSA-N 0 2 422.392 2.984 50 0 HFAALN COc1cc(CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1 ZINC000101038291 560767071 /nfs/dbraw/zinc/76/70/71/560767071.db2.gz PLDQMACRNSXFRT-RGEXLXHISA-N 0 2 409.442 2.659 50 0 HFAALN COc1ccc(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4OC)C(O)=C23)cc1OC ZINC000101287730 560790738 /nfs/dbraw/zinc/79/07/38/560790738.db2.gz PHOKPGVHJWAYTN-AEFFLSMTSA-N 0 2 416.817 2.658 50 0 HFAALN Cc1cc(NS(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)ccc2C)no1 ZINC000102289355 560809680 /nfs/dbraw/zinc/80/96/80/560809680.db2.gz DQIDRXCIXVVXDL-IYBDPMFKSA-N 0 2 417.487 2.767 50 0 HFAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N1CCCC[C@@H]1CCO2 ZINC000049030402 568445767 /nfs/dbraw/zinc/44/57/67/568445767.db2.gz YFISFKKNRIERLP-OAHLLOKOSA-N 0 2 405.476 2.869 50 0 HFAALN COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])[N@H+](CC(=O)Nc1ccccc1F)CC2 ZINC000021642923 568727781 /nfs/dbraw/zinc/72/77/81/568727781.db2.gz CIROPKWNAMTABH-QGZVFWFLSA-N 0 2 402.422 2.856 50 0 HFAALN COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])[N@@H+](CC(=O)Nc1ccccc1F)CC2 ZINC000021642923 568727782 /nfs/dbraw/zinc/72/77/82/568727782.db2.gz CIROPKWNAMTABH-QGZVFWFLSA-N 0 2 402.422 2.856 50 0 HFAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)CCc1ccccc1 ZINC000086066869 568755302 /nfs/dbraw/zinc/75/53/02/568755302.db2.gz OTLQQAUTSMUXMH-UHFFFAOYSA-N 0 2 417.469 2.901 50 0 HFAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc2c(c1)OCCO2 ZINC000000954840 568758801 /nfs/dbraw/zinc/75/88/01/568758801.db2.gz DJEWCPWTWTWSKZ-UHFFFAOYSA-N 0 2 417.468 2.967 50 0 HFAALN COc1cccc(CNC(=O)CCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)c1 ZINC000002975341 568832643 /nfs/dbraw/zinc/83/26/43/568832643.db2.gz NSRSOFISDUOBJE-UHFFFAOYSA-N 0 2 413.455 2.503 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCc1ccc(OC)c(OC)c1)c2=O ZINC000003043384 568848172 /nfs/dbraw/zinc/84/81/72/568848172.db2.gz UKYSZFMEKPYLGV-UHFFFAOYSA-N 0 2 400.456 2.732 50 0 HFAALN COc1ccc(CNC(=O)c2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000012627985 568881766 /nfs/dbraw/zinc/88/17/66/568881766.db2.gz RUGGGIXVGXUADU-UHFFFAOYSA-N 0 2 403.485 2.883 50 0 HFAALN Cc1nc2n(n1)C(=O)C([C@@H](c1ccccc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000004142726 568946330 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COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2ccc3nc(C)sc3c2)c1 ZINC000009963782 571293090 /nfs/dbraw/zinc/29/30/90/571293090.db2.gz VWPXFJVJOOKGJB-UHFFFAOYSA-N 0 2 420.468 2.979 50 0 HFAALN CS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc21 ZINC000005099713 132301275 /nfs/dbraw/zinc/30/12/75/132301275.db2.gz TXMCGARKWMZBIT-UHFFFAOYSA-N 0 2 406.938 2.915 50 0 HFAALN Cc1ccc(S(=O)(=O)Nc2cccc(Cn3nc4ccccn4c3=O)c2)s1 ZINC000032926252 525616148 /nfs/dbraw/zinc/61/61/48/525616148.db2.gz BDCSYKREKTUFDC-UHFFFAOYSA-N 0 2 400.485 2.715 50 0 HFAALN COc1cc(OC)c(OC)cc1C[NH2+]c1ccc(N2CCOCC2)c(C(=O)[O-])c1 ZINC000004386318 536868476 /nfs/dbraw/zinc/86/84/76/536868476.db2.gz IIBFJTOZWBKBIV-UHFFFAOYSA-N 0 2 402.447 2.859 50 0 HFAALN COCCCNC(=O)CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O ZINC000034764102 557461352 /nfs/dbraw/zinc/46/13/52/557461352.db2.gz DDCYDIHYILFGCM-UHFFFAOYSA-N 0 2 400.479 2.508 50 0 HFAALN COc1cc(OC)cc(-c2nnc(CCC(=O)NCc3cccc(F)c3)c(=O)[nH]2)c1 ZINC000034768210 557462933 /nfs/dbraw/zinc/46/29/33/557462933.db2.gz JLGPCVHEQKRWFY-UHFFFAOYSA-N 0 2 412.421 2.650 50 0 HFAALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1ccc(CSc2nc[nH]n2)cc1 ZINC000022322051 558478112 /nfs/dbraw/zinc/47/81/12/558478112.db2.gz ABOVQYWUQKIFEH-UHFFFAOYSA-N 0 2 412.500 2.667 50 0 HFAALN CCCCSc1nc(O)c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1C ZINC000013116065 558516326 /nfs/dbraw/zinc/51/63/26/558516326.db2.gz ZVWMPVIVASTROJ-AWEZNQCLSA-N 0 2 406.460 2.655 50 0 HFAALN CCOc1ccc([C@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000004435204 558558352 /nfs/dbraw/zinc/55/83/52/558558352.db2.gz BPLQQECAZCKOIZ-YADHBBJMSA-N 0 2 424.497 2.783 50 0 HFAALN CCOc1ccc([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2CC[NH+]2CCOCC2)cc1 ZINC000004435200 558558398 /nfs/dbraw/zinc/55/83/98/558558398.db2.gz BPLQQECAZCKOIZ-FGZHOGPDSA-N 0 2 424.497 2.783 50 0 HFAALN COc1ccc2[nH]cc(CCNC(=O)CCNc3nc(Cl)nc4[nH]cnc43)c2c1 ZINC000013655843 558558801 /nfs/dbraw/zinc/55/88/01/558558801.db2.gz YUSATOYIPOOGBW-UHFFFAOYSA-N 0 2 413.869 2.657 50 0 HFAALN O=C(NC[C@H]1CCCO1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115312 558761535 /nfs/dbraw/zinc/76/15/35/558761535.db2.gz KDZZXNOWQXYQRU-QGZVFWFLSA-N 0 2 418.490 2.953 50 0 HFAALN CCOC(=O)N1CCN([C@H](c2cccc(F)c2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157412 559022235 /nfs/dbraw/zinc/02/22/35/559022235.db2.gz ZPXPIGGHZXAXRO-OAHLLOKOSA-N 0 2 419.482 2.807 50 0 HFAALN COc1ccccc1CNC(=O)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000011693218 560773563 /nfs/dbraw/zinc/77/35/63/560773563.db2.gz KBPUWTBAKSKUHP-UHFFFAOYSA-N 0 2 409.514 2.944 50 0 HFAALN O=C(NCc1ccc2c(c1)OCO2)c1csc(NS(=O)(=O)c2cccs2)n1 ZINC000011693219 560773596 /nfs/dbraw/zinc/77/35/96/560773596.db2.gz QQYDLKGCUQWCMU-UHFFFAOYSA-N 0 2 423.497 2.664 50 0 HFAALN CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc(Cl)cc1 ZINC000101494931 560796091 /nfs/dbraw/zinc/79/60/91/560796091.db2.gz AZVLYBHVAWOJJX-ZDUSSCGKSA-N 0 2 406.895 2.900 50 0 HFAALN CC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1ccc(Br)cc1 ZINC000101764474 560801018 /nfs/dbraw/zinc/80/10/18/560801018.db2.gz DHPZIBHWYOSINM-LBPRGKRZSA-N 0 2 423.292 2.609 50 0 HFAALN CCOC(=O)CCc1c(C)nc2[nH]c(CNc3cccc(C(F)(F)F)c3)nn2c1=O ZINC000101803161 560802260 /nfs/dbraw/zinc/80/22/60/560802260.db2.gz QBDVDVDPYDSGRF-UHFFFAOYSA-N 0 2 423.395 2.853 50 0 HFAALN COc1ccc(Br)cc1S(=O)(=O)Nc1ccc(S(C)(=O)=O)cc1 ZINC000016096286 560858320 /nfs/dbraw/zinc/85/83/20/560858320.db2.gz LBPHJMSCBWCJSN-UHFFFAOYSA-N 0 2 420.306 2.662 50 0 HFAALN COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1cccc2cccnc21 ZINC000012201492 560891745 /nfs/dbraw/zinc/89/17/45/560891745.db2.gz TXNUSYCZYNUGIW-UHFFFAOYSA-N 0 2 411.439 2.698 50 0 HFAALN Cc1csc(NC(=O)CSC2=Nc3ccc(Cl)cc3S(=O)(=O)N2)n1 ZINC000012361094 568509411 /nfs/dbraw/zinc/50/94/11/568509411.db2.gz DGLRCYQLMDOBJD-UHFFFAOYSA-N 0 2 402.910 2.947 50 0 HFAALN C[C@@H](c1ccccc1)n1c(=O)[nH]c(O)c([C@@H]2c3[nH]c4ccccc4c3CCN2C)c1=O ZINC000020757543 568641992 /nfs/dbraw/zinc/64/19/92/568641992.db2.gz NVQXNLLUIAOHIL-LHSJRXKWSA-N 0 2 416.481 2.910 50 0 biogenic HFAALN CCOc1ncccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002726350 568803859 /nfs/dbraw/zinc/80/38/59/568803859.db2.gz VKFMLMYIMBZHGD-UHFFFAOYSA-N 0 2 404.473 2.990 50 0 HFAALN O=C(CCc1nnc(-c2cccc(OCC3CC3)c2)[nH]c1=O)NCc1cccnc1 ZINC000034765504 568825687 /nfs/dbraw/zinc/82/56/87/568825687.db2.gz RSWOCLSAPIYORL-UHFFFAOYSA-N 0 2 405.458 2.677 50 0 HFAALN COCC(=O)Nc1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000012526087 568843022 /nfs/dbraw/zinc/84/30/22/568843022.db2.gz RMWFBJLLCXVIGV-UHFFFAOYSA-N 0 2 405.295 2.896 50 0 HFAALN COc1cccc(CNC(=O)c2csc(NS(=O)(=O)c3cccs3)n2)c1 ZINC000012627907 568881399 /nfs/dbraw/zinc/88/13/99/568881399.db2.gz WZPXOXYMCLSHKU-UHFFFAOYSA-N 0 2 409.514 2.944 50 0 HFAALN COc1cccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccc(F)cc2)c1 ZINC000064580107 569068396 /nfs/dbraw/zinc/06/83/96/569068396.db2.gz YACLJLBTQLYHKI-UHFFFAOYSA-N 0 2 407.405 2.721 50 0 HFAALN CCC(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(C)cc3)CC2)cc1C(=O)[O-] ZINC000064589922 569069144 /nfs/dbraw/zinc/06/91/44/569069144.db2.gz IUZRCHBKZPTSRC-UHFFFAOYSA-N 0 2 424.501 2.802 50 0 HFAALN CCc1noc(-c2c(C)n(C)c(C)c2S(=O)(=O)Nc2ccc(C(=O)OC)cc2)n1 ZINC000065194583 569192819 /nfs/dbraw/zinc/19/28/19/569192819.db2.gz SVXGFGFJALSMQB-UHFFFAOYSA-N 0 2 418.475 2.842 50 0 HFAALN N=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2Br)S1 ZINC000007042837 569210362 /nfs/dbraw/zinc/21/03/62/569210362.db2.gz PCFZUTQSOLBIAL-QMMMGPOBSA-N 0 2 407.087 2.707 50 0 HFAALN N=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2Br)S1 ZINC000007042837 569210365 /nfs/dbraw/zinc/21/03/65/569210365.db2.gz PCFZUTQSOLBIAL-QMMMGPOBSA-N 0 2 407.087 2.707 50 0 HFAALN COc1ccc(OC)c(S(=O)(=O)Nc2cccc(Cl)c2N2CCOCC2)c1 ZINC000014097861 569258631 /nfs/dbraw/zinc/25/86/31/569258631.db2.gz KCFRMFATCHHGQJ-UHFFFAOYSA-N 0 2 412.895 2.995 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)NCc1ccc(Cl)cc1)c2=O ZINC000016842117 569264630 /nfs/dbraw/zinc/26/46/30/569264630.db2.gz ZLRQJYGEHCLQEE-UHFFFAOYSA-N 0 2 417.874 2.815 50 0 HFAALN Cc1nnc(NC(=O)CCc2csc(NS(=O)(=O)c3ccc(C)cc3)n2)s1 ZINC000016848627 569265404 /nfs/dbraw/zinc/26/54/04/569265404.db2.gz VUOQSUXAGALXBS-UHFFFAOYSA-N 0 2 423.545 2.984 50 0 HFAALN COc1cc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000000913060 569281705 /nfs/dbraw/zinc/28/17/05/569281705.db2.gz UYRFCBZILYXXIW-WWGRRREGSA-N 0 2 416.377 2.566 50 0 HFAALN COc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C(O)c2cccs2)ccc1O ZINC000002597595 569281754 /nfs/dbraw/zinc/28/17/54/569281754.db2.gz UYRFCBZILYXXIW-HEHGZKQESA-N 0 2 416.377 2.566 50 0 HFAALN COC(=O)c1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3nccs3)c2)c1 ZINC000079016031 569423882 /nfs/dbraw/zinc/42/38/82/569423882.db2.gz RCPJCYLLODGZEQ-UHFFFAOYSA-N 0 2 417.468 2.983 50 0 HFAALN CN1C(=O)c2ccc(NS(=O)(=O)c3ccccc3OC(F)(F)F)cc2C1=O ZINC000040039876 571142284 /nfs/dbraw/zinc/14/22/84/571142284.db2.gz SBIRJDFOIJRSGS-UHFFFAOYSA-N 0 2 400.334 2.612 50 0 HFAALN COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N[C@H](C)Cn2ccnc2)cc1 ZINC000040088278 571158654 /nfs/dbraw/zinc/15/86/54/571158654.db2.gz ZEQYICVRKOESHH-OAHLLOKOSA-N 0 2 414.487 2.511 50 0 HFAALN CS(=O)(=O)Nc1nc2ccc(C(=O)Nc3ccc4c(c3)OCCO4)cc2s1 ZINC000009420866 571256907 /nfs/dbraw/zinc/25/69/07/571256907.db2.gz KVESMMVYQXIZND-UHFFFAOYSA-N 0 2 405.457 2.691 50 0 HFAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCc1ccncc1 ZINC000009828543 571286749 /nfs/dbraw/zinc/28/67/49/571286749.db2.gz DCSDOZVTFSTEPM-UHFFFAOYSA-N 0 2 422.919 2.851 50 0 HFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)NCCc3c[nH]c4ccccc34)C2=O)cc1 ZINC000006184952 132309529 /nfs/dbraw/zinc/30/95/29/132309529.db2.gz UMXUKUFUCKMFMG-XSFVSMFZSA-N 0 2 418.453 2.866 50 0 HFAALN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)nc(C)n1 ZINC000002838399 557400015 /nfs/dbraw/zinc/40/00/15/557400015.db2.gz KKXYBKAZJVMMCM-UHFFFAOYSA-N 0 2 424.529 2.757 50 0 HFAALN COc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)N1CCCCC1 ZINC000004970373 557618507 /nfs/dbraw/zinc/61/85/07/557618507.db2.gz BVAXTGXUBOQAHM-UHFFFAOYSA-N 0 2 416.546 2.732 50 0 HFAALN O=c1[nH]c(=S)[nH]c(O)c1C(c1ccc(Cl)cc1)c1c(O)[nH]c(=S)[nH]c1=O ZINC000012599408 558438548 /nfs/dbraw/zinc/43/85/48/558438548.db2.gz OPTTYYLPWKJECO-UHFFFAOYSA-N 0 2 410.864 2.500 50 0 HFAALN COc1ccc([C@H]2C[C@H](c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1 ZINC000013123187 558517868 /nfs/dbraw/zinc/51/78/68/558517868.db2.gz UUPPZSRCKSMNLG-IAGOWNOFSA-N 0 2 417.466 2.944 50 0 HFAALN COc1ccc(-c2nc(C(=O)NN3C(=O)NC4(CCCCC4)C3=O)cs2)cc1 ZINC000023820071 558577005 /nfs/dbraw/zinc/57/70/05/558577005.db2.gz YSKHQLVCNACCEL-UHFFFAOYSA-N 0 2 400.460 2.718 50 0 HFAALN CCc1nn2c(nc(CNc3cc4c(cc3Br)OCCO4)cc2=O)s1 ZINC000025897188 558651765 /nfs/dbraw/zinc/65/17/65/558651765.db2.gz ZXVDCWMLXBQHFE-UHFFFAOYSA-N 0 2 423.292 2.859 50 0 HFAALN O=C1[C@@H]2CC=C(Cl)C[C@H]2C(=O)N1c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000018163265 558776867 /nfs/dbraw/zinc/77/68/67/558776867.db2.gz KDOOIIJQDDHACY-ZIAGYGMSSA-N 0 2 423.903 2.966 50 0 HFAALN COc1cc(C(Cc2c(O)cc(C)oc2=O)Cc2c(O)cc(C)oc2=O)ccc1O ZINC000016756424 558805771 /nfs/dbraw/zinc/80/57/71/558805771.db2.gz JFKPXGXRRGGJCO-UHFFFAOYSA-N 0 2 414.410 2.904 50 0 HFAALN CCOc1ccc(NC(=O)c2ccc3[nH]nnc3c2)cc1S(=O)(=O)N(CC)CC ZINC000011547325 559089143 /nfs/dbraw/zinc/08/91/43/559089143.db2.gz PFNVKHLAADZBFM-UHFFFAOYSA-N 0 2 417.491 2.639 50 0 HFAALN COc1ccc(C)cc1S(=O)(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 ZINC000011615531 559114731 /nfs/dbraw/zinc/11/47/31/559114731.db2.gz VHYSHCUKQJAIFT-UHFFFAOYSA-N 0 2 412.514 2.818 50 0 HFAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc(C)ccc1C ZINC000005602362 560629125 /nfs/dbraw/zinc/62/91/25/560629125.db2.gz FINPAXZLMTYUQJ-UHFFFAOYSA-N 0 2 409.460 2.917 50 0 HFAALN COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cc(Cl)ccc4C)C(=O)[C@H]23)c1 ZINC000101270997 560790954 /nfs/dbraw/zinc/79/09/54/560790954.db2.gz UPANDBWXONDTDQ-AEFFLSMTSA-N 0 2 400.818 2.958 50 0 HFAALN CCCCn1c(=O)c(C2=NN[C@H](c3cc(OC)ccc3OC)C2)c(O)[nH]c1=S ZINC000101495207 560796329 /nfs/dbraw/zinc/79/63/29/560796329.db2.gz RKZNBZAOEOVIOX-ZDUSSCGKSA-N 0 2 404.492 2.867 50 0 HFAALN CCCCn1c(O)c(C2=NN[C@H](c3cc(OC)ccc3OC)C2)c(=O)[nH]c1=S ZINC000101495207 560796330 /nfs/dbraw/zinc/79/63/30/560796330.db2.gz RKZNBZAOEOVIOX-ZDUSSCGKSA-N 0 2 404.492 2.867 50 0 HFAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccccc1 ZINC000101764937 560799451 /nfs/dbraw/zinc/79/94/51/560799451.db2.gz CWIHLKPURHDYPZ-KRWDZBQOSA-N 0 2 410.474 2.835 50 0 HFAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C3CCCCC3)c2O)C[C@H]1c1ccccc1 ZINC000101764937 560799453 /nfs/dbraw/zinc/79/94/53/560799453.db2.gz CWIHLKPURHDYPZ-KRWDZBQOSA-N 0 2 410.474 2.835 50 0 HFAALN COc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccc(C)cc2)cc1 ZINC000101802099 560802028 /nfs/dbraw/zinc/80/20/28/560802028.db2.gz BSTLJWHSAJDWEF-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN COc1ccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2cccc(C)c2)cc1 ZINC000101802234 560802072 /nfs/dbraw/zinc/80/20/72/560802072.db2.gz BQFCQZHHLGYFNL-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(F)c(F)c1)N1CCN(C(C)=O)CC1)S2 ZINC000012341963 568483249 /nfs/dbraw/zinc/48/32/49/568483249.db2.gz NVQOESXELHFULK-MRXNPFEDSA-N 0 2 421.473 2.591 50 0 HFAALN O=C1NCCN1Cc1ccccc1NS(=O)(=O)c1ccc(Br)s1 ZINC000095464666 568622434 /nfs/dbraw/zinc/62/24/34/568622434.db2.gz KTBNIORAPSNUQQ-UHFFFAOYSA-N 0 2 416.322 2.837 50 0 HFAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)ncn1 ZINC000000945071 568754357 /nfs/dbraw/zinc/75/43/57/568754357.db2.gz BKNJKCJUYVCDAR-UHFFFAOYSA-N 0 2 402.407 2.677 50 0 HFAALN Cc1nc2n(n1)C(=O)C([C@H](c1ccccc1)N1CCN(C(=O)c3ccco3)CC1)S2 ZINC000004142727 568946344 /nfs/dbraw/zinc/94/63/44/568946344.db2.gz JJFZPQIDJQXIED-KRWDZBQOSA-N 0 2 423.498 2.945 50 0 HFAALN CN1C(=O)N[C@H](c2ccc(O)cc2)C(=C(O)c2cccs2)[C@@]1(O)C(F)(F)F ZINC000007991221 568967146 /nfs/dbraw/zinc/96/71/46/568967146.db2.gz QFDNUFFOHGSKGW-WOSRLPQWSA-N 0 2 400.378 2.900 50 0 HFAALN COc1ccc(C(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)c(OC)c1 ZINC000015861950 569015628 /nfs/dbraw/zinc/01/56/28/569015628.db2.gz VIGPTHHDROHFMQ-UHFFFAOYSA-N 0 2 407.473 2.937 50 0 HFAALN Cc1sc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)Nc1cccnc1 ZINC000065097587 569176600 /nfs/dbraw/zinc/17/66/00/569176600.db2.gz JSPJFHVMLAKBBN-UHFFFAOYSA-N 0 2 419.488 2.538 50 0 HFAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3nccc(-c4ccccc4)n3n2)cc1 ZINC000002358567 569385584 /nfs/dbraw/zinc/38/55/84/569385584.db2.gz QWQORZGKRIKLAZ-UHFFFAOYSA-N 0 2 408.443 2.551 50 0 HFAALN O=C1c2cccnc2C(=O)N1Cc1ccc(S(=O)(=O)Nc2cccc(F)c2)s1 ZINC000009274195 571244446 /nfs/dbraw/zinc/24/44/46/571244446.db2.gz YQWBURPUWQLCCD-UHFFFAOYSA-N 0 2 417.443 2.879 50 0 HFAALN O=c1[nH]c(=O)n(-c2cccc(Cl)c2)c([O-])c1[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000009348055 571250313 /nfs/dbraw/zinc/25/03/13/571250313.db2.gz RMAQUNDUMIIBMU-GOSISDBHSA-N 0 2 408.845 2.601 50 0 biogenic HFAALN CCc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(S(C)(=O)=O)nn3)c2)s1 ZINC000009572680 571269191 /nfs/dbraw/zinc/26/91/91/571269191.db2.gz CTQNNWPOPHXHLJ-UHFFFAOYSA-N 0 2 423.541 2.972 50 0 HFAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc21 ZINC000006719426 132313588 /nfs/dbraw/zinc/31/35/88/132313588.db2.gz UCJKZMMQWNRWCL-UHFFFAOYSA-N 0 2 419.453 2.916 50 0 HFAALN CCC(NCc1ccc2c(c1)OCO2)=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000020567635 520185010 /nfs/dbraw/zinc/18/50/10/520185010.db2.gz VOYJFLXYWSQETN-XDJHFCHBSA-N 0 2 407.426 2.760 50 0 HFAALN C[C@H](NC(=O)CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)c1ccccc1 ZINC000032836348 524977955 /nfs/dbraw/zinc/97/79/55/524977955.db2.gz CEUKHGIQLRAGAB-ZDUSSCGKSA-N 0 2 424.482 2.985 50 0 HFAALN COc1ccc(CC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000000904164 557115082 /nfs/dbraw/zinc/11/50/82/557115082.db2.gz UDAJXXIKAHFTEO-UHFFFAOYSA-N 0 2 401.444 2.974 50 0 HFAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccsc3)cc2)n1 ZINC000008636586 557797742 /nfs/dbraw/zinc/79/77/42/557797742.db2.gz XFHNTJYKZUOSAD-UHFFFAOYSA-N 0 2 424.529 2.757 50 0 HFAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)C(=O)N1CCCC1 ZINC000022466979 558491160 /nfs/dbraw/zinc/49/11/60/558491160.db2.gz AFOCOQPKCDTZKF-ZDUSSCGKSA-N 0 2 408.501 2.717 50 0 HFAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(Cl)cc2)CC(=O)N3)cc1 ZINC000013121910 558517569 /nfs/dbraw/zinc/51/75/69/558517569.db2.gz CIZWSSIJKJDBIZ-OAHLLOKOSA-N 0 2 417.878 2.972 50 0 HFAALN COc1ccc([C@@H]2C[C@@H](c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1 ZINC000013123184 558517762 /nfs/dbraw/zinc/51/77/62/558517762.db2.gz UUPPZSRCKSMNLG-IRXDYDNUSA-N 0 2 417.466 2.944 50 0 HFAALN CC(=O)N1N/C(=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)C[C@@H]1c1ccccc1 ZINC000013572375 558542341 /nfs/dbraw/zinc/54/23/41/558542341.db2.gz MFUZVIQLUNFIBE-FXBHHXAOSA-N 0 2 424.844 2.675 50 0 HFAALN COc1ccc(CNC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)cc1OC ZINC000013720198 558581465 /nfs/dbraw/zinc/58/14/65/558581465.db2.gz BBJIUGQYXBMNFB-UHFFFAOYSA-N 0 2 421.500 2.615 50 0 HFAALN O=C(NCc1ccc(S(=O)(=O)N2CCCC2)s1)c1ccc2c(c1)OCCCO2 ZINC000025888671 558651582 /nfs/dbraw/zinc/65/15/82/558651582.db2.gz DMVPSCOZLMMCBW-UHFFFAOYSA-N 0 2 422.528 2.624 50 0 HFAALN O=C(NC[C@@H]1CCCO1)C1(c2ccc(NS(=O)(=O)c3ccccc3F)cc2)CC1 ZINC000033115311 558761598 /nfs/dbraw/zinc/76/15/98/558761598.db2.gz KDZZXNOWQXYQRU-KRWDZBQOSA-N 0 2 418.490 2.953 50 0 HFAALN COc1ccc(CCNC(=O)c2csc(NS(=O)(=O)c3cccs3)n2)cc1 ZINC000011693226 559187321 /nfs/dbraw/zinc/18/73/21/559187321.db2.gz IBUHHDGZWWEORX-UHFFFAOYSA-N 0 2 423.541 2.987 50 0 HFAALN COC(=O)c1ccccc1NC(=O)CSc1nc(=O)cc(O)n1C1CCCC1 ZINC000100565003 559227933 /nfs/dbraw/zinc/22/79/33/559227933.db2.gz KIIZSOSWACMWOK-UHFFFAOYSA-N 0 2 403.460 2.581 50 0 HFAALN O=S(=O)(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1cc(F)ccc1F ZINC000005250701 560551332 /nfs/dbraw/zinc/55/13/32/560551332.db2.gz LCGHSWMQBWXBJX-UHFFFAOYSA-N 0 2 402.444 2.696 50 0 HFAALN COc1cccc(C(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2cccc(C)c2)c1 ZINC000101802238 560802069 /nfs/dbraw/zinc/80/20/69/560802069.db2.gz TXKMQWRKJSSHMN-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)c1ccc(C)cc1 ZINC000101802508 560802086 /nfs/dbraw/zinc/80/20/86/560802086.db2.gz NMPFMHYBRSTNEJ-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN CCOc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccccc2)cc1 ZINC000101802359 560802105 /nfs/dbraw/zinc/80/21/05/560802105.db2.gz WJCFSDDEDJIUFN-UHFFFAOYSA-N 0 2 403.442 2.972 50 0 HFAALN COC(=O)c1c(=O)c2ccccc2[nH]c1SCC(=O)NCc1ccc(F)cc1 ZINC000020981993 568654405 /nfs/dbraw/zinc/65/44/05/568654405.db2.gz LWDDVUXRHNVGSG-UHFFFAOYSA-N 0 2 400.431 2.862 50 0 HFAALN COc1ccc(CC(=O)N(Cc2nn3c(nc(C)cc3=O)[nH]2)c2ccc(F)cc2)cc1 ZINC000096319226 568727563 /nfs/dbraw/zinc/72/75/63/568727563.db2.gz IGKCTVTZNIPFDR-UHFFFAOYSA-N 0 2 421.432 2.650 50 0 HFAALN C[C@@H]1Sc2ccc(C(=O)N3CC[NH+](CCOc4ccccc4)CC3)cc2NC1=O ZINC000018826807 568741560 /nfs/dbraw/zinc/74/15/60/568741560.db2.gz HDDZFMISUATTPP-INIZCTEOSA-N 0 2 411.527 2.956 50 0 HFAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c(c3)n(C)c(=O)n4C)sc2c1 ZINC000001113695 568771013 /nfs/dbraw/zinc/77/10/13/568771013.db2.gz QTUHMOVIXHCTLH-UHFFFAOYSA-N 0 2 418.500 2.686 50 0 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/nfs/dbraw/zinc/79/41/16/560794116.db2.gz FQZGQLBKNPRWPY-RWBURNFLSA-N 0 2 412.373 2.951 50 0 HFAALN COc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccccc2C)cc1 ZINC000101802111 560802013 /nfs/dbraw/zinc/80/20/13/560802013.db2.gz RBVQNIHXYDUHIJ-UHFFFAOYSA-N 0 2 403.442 2.890 50 0 HFAALN O=S(=O)([N-]CC[N@@H+]1CCc2sccc2C1)c1c(F)c(F)c(F)c(F)c1F ZINC000095431114 568609165 /nfs/dbraw/zinc/60/91/65/568609165.db2.gz MGXHNQFMINEYER-UHFFFAOYSA-N 0 2 412.405 2.780 50 0 HFAALN O=S(=O)([N-]CC[N@H+]1CCc2sccc2C1)c1c(F)c(F)c(F)c(F)c1F ZINC000095431114 568609166 /nfs/dbraw/zinc/60/91/66/568609166.db2.gz MGXHNQFMINEYER-UHFFFAOYSA-N 0 2 412.405 2.780 50 0 HFAALN O=S(=O)(Nc1ncn(Cc2ccccn2)n1)c1c(Cl)cc(F)cc1Cl ZINC000225495196 568643229 /nfs/dbraw/zinc/64/32/29/568643229.db2.gz OONRZAJGNUKINN-UHFFFAOYSA-N 0 2 402.238 2.968 50 0 HFAALN COc1ccccc1N(Cc1nn2c(nc(C)cc2=O)[nH]1)C(=O)c1ccc(F)cc1 ZINC000086066880 568755218 /nfs/dbraw/zinc/75/52/18/568755218.db2.gz CTZPRKYKGPBPKJ-UHFFFAOYSA-N 0 2 407.405 2.721 50 0 HFAALN CCn1cc(S(=O)(=O)Nc2ncn(Cc3c(Cl)cccc3Cl)n2)cn1 ZINC000002804075 568811317 /nfs/dbraw/zinc/81/13/17/568811317.db2.gz LULBUICJUFRIKY-UHFFFAOYSA-N 0 2 401.279 2.650 50 0 HFAALN O=C(COc1ccc(Cl)cc1S(=O)(=O)Nc1cccnc1)NC1CCCC1 ZINC000016623105 568928093 /nfs/dbraw/zinc/92/80/93/568928093.db2.gz IVRNKSRPFASURC-UHFFFAOYSA-N 0 2 409.895 2.973 50 0 HFAALN CCCCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008395414 568999347 /nfs/dbraw/zinc/99/93/47/568999347.db2.gz KVATVXKDMMBETJ-INIZCTEOSA-N 0 2 402.520 2.639 50 0 HFAALN CCCCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008395414 568999349 /nfs/dbraw/zinc/99/93/49/568999349.db2.gz KVATVXKDMMBETJ-INIZCTEOSA-N 0 2 402.520 2.639 50 0 HFAALN COc1ccc(CCNC(=O)CCc2n[nH]c(-c3cccc(Cl)c3)nc2=O)cc1 ZINC000035922967 569066308 /nfs/dbraw/zinc/06/63/08/569066308.db2.gz IHQJHZXSZWOHPQ-UHFFFAOYSA-N 0 2 412.877 2.785 50 0 HFAALN O=C(c1nnc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3)c2)o1)N1CCCC1 ZINC000065098784 569176893 /nfs/dbraw/zinc/17/68/93/569176893.db2.gz DGVAWQSAWLWEGI-UHFFFAOYSA-N 0 2 422.463 2.974 50 0 HFAALN CS(=O)(=O)C[C@H](NC(=O)c1cc(F)cc(Br)c1O)c1ccccc1 ZINC000170610337 569245278 /nfs/dbraw/zinc/24/52/78/569245278.db2.gz LOXCAWMMTNREAT-AWEZNQCLSA-N 0 2 416.268 2.810 50 0 HFAALN O=C(c1cnc2c(c1)c(=O)[nH]c(=O)n2Cc1ccccc1)c1cc(Cl)ccc1O ZINC000008517812 571067844 /nfs/dbraw/zinc/06/78/44/571067844.db2.gz VVDWPNZFFDZZHW-UHFFFAOYSA-N 0 2 407.813 2.723 50 0 HFAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)NCc1cccnc1 ZINC000009818661 571286127 /nfs/dbraw/zinc/28/61/27/571286127.db2.gz LAOOKOKOZWQQRN-UHFFFAOYSA-N 0 2 422.919 2.851 50 0 HFAALN O=S(=O)(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1ccccc1F ZINC000005144767 132303252 /nfs/dbraw/zinc/30/32/52/132303252.db2.gz VYYNYWHQKUUKGD-UHFFFAOYSA-N 0 2 414.462 2.920 50 0 HFAALN COc1cc(CNC(C)=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1 ZINC000005625999 132307184 /nfs/dbraw/zinc/30/71/84/132307184.db2.gz PLDQMACRNSXFRT-XMHGGMMESA-N 0 2 409.442 2.659 50 0 HFAALN COc1ccc(-c2nnc(SCC(=O)Nc3ccc4c(c3)OCO4)[nH]c2=O)cc1 ZINC000032778618 523260803 /nfs/dbraw/zinc/26/08/03/523260803.db2.gz SVJLLEQHAGBSNG-UHFFFAOYSA-N 0 2 412.427 2.712 50 0 HFAALN Cn1c(=O)c([C@@H]2[NH2+]CCc3c4ccccc4[nH]c32)c([O-])n(-c2ccc(Cl)cc2)c1=O ZINC000020567641 527024760 /nfs/dbraw/zinc/02/47/60/527024760.db2.gz DHNROQIXDUKMJQ-IBGZPJMESA-N 0 2 422.872 2.612 50 0 biogenic HFAALN Cn1c(=O)c([C@H]2[NH2+]CCc3c4ccccc4[nH]c32)c([O-])n(-c2ccc(Cl)cc2)c1=O ZINC000020567642 527024844 /nfs/dbraw/zinc/02/48/44/527024844.db2.gz DHNROQIXDUKMJQ-LJQANCHMSA-N 0 2 422.872 2.612 50 0 biogenic HFAALN O=C([O-])COCC(=O)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000044124313 527613570 /nfs/dbraw/zinc/61/35/70/527613570.db2.gz PJXMZYYAPKARJF-OAQYLSRUSA-N 0 2 402.878 2.675 50 0 HFAALN CCCCOc1ccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[nH]2)cc1 ZINC000034763332 557460668 /nfs/dbraw/zinc/46/06/68/557460668.db2.gz XLSDNDGRAQTGCB-QGZVFWFLSA-N 0 2 400.479 2.651 50 0 HFAALN CC(C)COc1ccc(-c2nnc(CCC(=O)NCCc3ccccn3)c(=O)[nH]2)cc1 ZINC000034763942 557461082 /nfs/dbraw/zinc/46/10/82/557461082.db2.gz ZAJSOTSRFUKQPL-UHFFFAOYSA-N 0 2 421.501 2.966 50 0 HFAALN CC1=C(C)C[C@H](C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@@H](C(=O)[O-])C1 ZINC000004818908 557602053 /nfs/dbraw/zinc/60/20/53/557602053.db2.gz FFCAWQQEPFXANX-ROUUACIJSA-N 0 2 400.475 2.507 50 0 HFAALN COC(=O)COc1ccc(S(=O)(=O)Nc2cc(-c3ccc(F)cc3)nn2C)cc1 ZINC000012427791 558403522 /nfs/dbraw/zinc/40/35/22/558403522.db2.gz RATQUURTAUJNKD-UHFFFAOYSA-N 0 2 419.434 2.579 50 0 HFAALN COc1ccc([C@H]2C[C@@H](c3ccc(F)cc3)n3nc(NS(C)(=O)=O)nc3N2)cc1 ZINC000013123185 558517902 /nfs/dbraw/zinc/51/79/02/558517902.db2.gz UUPPZSRCKSMNLG-SJORKVTESA-N 0 2 417.466 2.944 50 0 HFAALN COc1ccc(OC)c(NC(=O)c2ccc3nc(NS(C)(=O)=O)sc3c2)c1 ZINC000013730740 558586540 /nfs/dbraw/zinc/58/65/40/558586540.db2.gz UGQMECPJDGJKHJ-UHFFFAOYSA-N 0 2 407.473 2.937 50 0 HFAALN O=C(CNC(=O)C1CCCCC1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003287600 558780368 /nfs/dbraw/zinc/78/03/68/558780368.db2.gz ORJXUCNFLNEVHJ-UHFFFAOYSA-N 0 2 422.532 2.579 50 0 HFAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCCCO)cc1 ZINC000033012203 558832020 /nfs/dbraw/zinc/83/20/20/558832020.db2.gz OAYPZMZZBMQMEZ-UHFFFAOYSA-N 0 2 402.476 2.624 50 0 HFAALN COc1ccc(OC)c(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c1 ZINC000014250698 559162116 /nfs/dbraw/zinc/16/21/16/559162116.db2.gz SOHDLVCIXJYRSC-UHFFFAOYSA-N 0 2 408.867 2.798 50 0 HFAALN CCc1ccc(S(=O)(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)s1 ZINC000005075823 559240988 /nfs/dbraw/zinc/24/09/88/559240988.db2.gz FIZKHBTVTULREN-UHFFFAOYSA-N 0 2 416.546 2.660 50 0 HFAALN CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(Br)cc2)n1 ZINC000001183127 560727739 /nfs/dbraw/zinc/72/77/39/560727739.db2.gz PGUXTMPTPRTMHK-UHFFFAOYSA-N 0 2 405.295 2.812 50 0 HFAALN COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2ON=C(c3ccc(F)cc3)C2=C1O ZINC000103526919 560842926 /nfs/dbraw/zinc/84/29/26/560842926.db2.gz KIYVUJUGSROBIH-DZGCQCFKSA-N 0 2 402.403 2.583 50 0 HFAALN O=C(c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)N(CCc1ccccc1)CCc1ccccc1 ZINC000048345657 568440882 /nfs/dbraw/zinc/44/08/82/568440882.db2.gz HOFHXOODISKXSR-UHFFFAOYSA-N 0 2 414.465 2.951 50 0 HFAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)NCc1cccs1)c2=O ZINC000012415878 568718059 /nfs/dbraw/zinc/71/80/59/568718059.db2.gz RHNAREFVJSPHBJ-UHFFFAOYSA-N 0 2 403.485 2.614 50 0 HFAALN COc1ccc(N(Cc2nn3c(nc(C)cc3=O)[nH]2)C(=O)c2ccc(F)cc2)cc1 ZINC000021796104 568753742 /nfs/dbraw/zinc/75/37/42/568753742.db2.gz WIKXZGHDTFNPTJ-UHFFFAOYSA-N 0 2 407.405 2.721 50 0 HFAALN CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2[O-])N2CC[NH+](C)CC2)cc1 ZINC000022577938 568770140 /nfs/dbraw/zinc/77/01/40/568770140.db2.gz VSPAEWGOOGCFFQ-KRWDZBQOSA-N 0 2 401.536 2.794 50 0 HFAALN COc1ccc(CCNC(=O)CCn2c(=O)c3sccc3[nH]c2=S)cc1OC ZINC000002932396 568818506 /nfs/dbraw/zinc/81/85/06/568818506.db2.gz MFWOYNLHRUDYEC-UHFFFAOYSA-N 0 2 419.528 2.887 50 0 HFAALN CC(C)CCNC(=O)c1ccc2c(c1)[nH]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000002970719 568831720 /nfs/dbraw/zinc/83/17/20/568831720.db2.gz XHLHOVJHDVRXSW-UHFFFAOYSA-N 0 2 416.547 2.847 50 0 HFAALN O=C(Nc1nn[nH]n1)c1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000006146830 569014673 /nfs/dbraw/zinc/01/46/73/569014673.db2.gz KDYYFRNHRRMTPW-UHFFFAOYSA-N 0 2 413.246 2.560 50 0 HFAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3ccc(=O)[nH]n3)ccc2Cl)c1 ZINC000035378089 569034317 /nfs/dbraw/zinc/03/43/17/569034317.db2.gz JYXMRORYGCCOPI-UHFFFAOYSA-N 0 2 421.862 2.908 50 0 HFAALN CCOC(=O)c1c(C)n(C)c(C)c1S(=O)(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000006887603 569170835 /nfs/dbraw/zinc/17/08/35/569170835.db2.gz XJAGXDFKZFPGIS-UHFFFAOYSA-N 0 2 408.476 2.796 50 0 HFAALN CC[N@@H+]1CCC[C@@H]1CNC(=O)CC[C@H]1CCCN(c2cc(NC3CC3)[nH+]cn2)C1 ZINC000249698661 569255429 /nfs/dbraw/zinc/25/54/29/569255429.db2.gz WAKNLWWSCDEJDY-IEBWSBKVSA-N 0 2 400.571 2.648 50 0 HFAALN Cc1csc(NS(=O)(=O)c2ccccc2S(=O)(=O)N2CCC(C)CC2)n1 ZINC000241161368 569302562 /nfs/dbraw/zinc/30/25/62/569302562.db2.gz KAHIADSDPHTNEU-UHFFFAOYSA-N 0 2 415.562 2.673 50 0 HFAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Nc2cc(-n3cccn3)ncn2)cc1 ZINC000038670414 571059859 /nfs/dbraw/zinc/05/98/59/571059859.db2.gz NTZSCNLUVHMHBY-UHFFFAOYSA-N 0 2 411.447 2.812 50 0 HFAALN O=c1[nH]c(SCc2nnnn2-c2ccc(Cl)cc2)nnc1Cc1ccccc1 ZINC000009304125 571246354 /nfs/dbraw/zinc/24/63/54/571246354.db2.gz WCRHEIFGTNFEBE-UHFFFAOYSA-N 0 2 411.878 2.677 50 0 HFAALN COc1ccc(N2C(=O)NC(=O)C(=C(C)Nc3cc(OC)ccc3OC)C2=O)cc1 ZINC000009111215 132335978 /nfs/dbraw/zinc/33/59/78/132335978.db2.gz MVCHJDFKDBPXNA-PDGQHHTCSA-N 0 2 411.414 2.681 50 0 HFAALN O=C(CSc1nnc(-c2ccc3c(c2)OCCO3)c(=O)[nH]1)Nc1cccc(F)c1 ZINC000032836354 527078149 /nfs/dbraw/zinc/07/81/49/527078149.db2.gz HZYOZVAQEIAVRY-UHFFFAOYSA-N 0 2 414.418 2.885 50 0 HFAALN O=C([O-])CCCC(=O)NC1=NN2C(=[NH+]C(c3ccccc3)=C[C@@H]2c2ccccc2)N1 ZINC000001839637 557291507 /nfs/dbraw/zinc/29/15/07/557291507.db2.gz TVMSYAZJWTWJBQ-GOSISDBHSA-N 0 2 403.442 2.686 50 0 HFAALN O=C(CCc1nnc(-c2cccs2)[nH]c1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000034768101 557462919 /nfs/dbraw/zinc/46/29/19/557462919.db2.gz BNTAUNKCXREMHC-UHFFFAOYSA-N 0 2 413.478 2.726 50 0 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