smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1)c1ccc(Cl)cc1 ZINC000001044995 194008704 /nfs/dbraw/zinc/00/87/04/194008704.db2.gz ADHPCFQYADEILV-UHFFFAOYSA-N 0 2 490.912 4.960 50 0 JJAALN CCC(C)(C)[C@@H]1CCc2c(sc(NS(=O)(=O)c3ccc(OC)cc3)c2C(=O)OC)C1 ZINC000001200754 194068665 /nfs/dbraw/zinc/06/86/65/194068665.db2.gz QYNTXYPOIKQCIB-CQSZACIVSA-N 0 2 451.610 4.885 50 0 JJAALN O=C(NCc1ccccc1)C(O)(c1ccc(Br)cc1)c1ccc(Br)cc1 ZINC000001321842 194085237 /nfs/dbraw/zinc/08/52/37/194085237.db2.gz TXLJCNHKZYNEBC-UHFFFAOYSA-N 0 2 475.180 4.764 50 0 JJAALN COc1ccc(-c2n[nH]c3c2[C@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444565 194122233 /nfs/dbraw/zinc/12/22/33/194122233.db2.gz OJAVDLAJYILZHX-QFIPXVFZSA-N 0 2 461.319 4.993 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1)c1ccc(Br)cc1 ZINC000003169438 194233701 /nfs/dbraw/zinc/23/37/01/194233701.db2.gz SXMIOBULHSKQQJ-UHFFFAOYSA-N 0 2 455.337 4.937 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl ZINC000003283127 194263054 /nfs/dbraw/zinc/26/30/54/194263054.db2.gz HOBVQKILRISOEY-UHFFFAOYSA-N 0 2 498.948 4.607 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NCc3ccccc3)ccc2Cl)cc1Cl ZINC000003353159 194296898 /nfs/dbraw/zinc/29/68/98/194296898.db2.gz GSKXTRLGZNSIHD-UHFFFAOYSA-N 0 2 495.384 4.741 50 0 JJAALN Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)ccc1Br ZINC000004732552 194393996 /nfs/dbraw/zinc/39/39/96/194393996.db2.gz JHFFNBNWBXQYCM-UHFFFAOYSA-N 0 2 451.367 4.872 50 0 JJAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020903827 195243610 /nfs/dbraw/zinc/24/36/10/195243610.db2.gz DQKBDHMTPDPWPY-FPOVZHCZSA-N 0 2 460.584 4.926 50 0 JJAALN CC(=O)c1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010498 518446402 /nfs/dbraw/zinc/44/64/02/518446402.db2.gz OUTKREPTSDFXAQ-UHFFFAOYSA-N 0 2 454.548 4.597 50 0 JJAALN CC(C)Cc1ccc([C@@H](C)NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)cc1 ZINC000016050408 519444820 /nfs/dbraw/zinc/44/48/20/519444820.db2.gz DVOZYGXWOFZZTM-MRXNPFEDSA-N 0 2 489.494 4.829 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C(F)(F)F)cc2)s1 ZINC000033306455 519702435 /nfs/dbraw/zinc/70/24/35/519702435.db2.gz ZBTSMGLEZQIHJK-VQHVLOKHSA-N 0 2 471.482 4.993 50 0 JJAALN CCN(CC)C(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4F)ccc3n2C)cc1 ZINC000033277027 520547846 /nfs/dbraw/zinc/54/78/46/520547846.db2.gz KVYQONRPXAOADB-UHFFFAOYSA-N 0 2 480.565 4.662 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882736 521202974 /nfs/dbraw/zinc/20/29/74/521202974.db2.gz NACHACMQBXCIMX-ZDUSSCGKSA-N 0 2 471.970 4.674 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000021882706 521204271 /nfs/dbraw/zinc/20/42/71/521204271.db2.gz MMIQZFHWLVJVKX-GOSISDBHSA-N 0 2 469.542 4.550 50 0 JJAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002195887 521522287 /nfs/dbraw/zinc/52/22/87/521522287.db2.gz IRPLWMIGWNPRTP-UHFFFAOYSA-N 0 2 462.531 4.659 50 0 JJAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000002414576 521522523 /nfs/dbraw/zinc/52/25/23/521522523.db2.gz MEQDYENWPBRZEA-UHFFFAOYSA-N 0 2 476.558 4.968 50 0 JJAALN COc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(C)c(C)c4)cs3)cc2)nc(OC)n1 ZINC000006088934 522756288 /nfs/dbraw/zinc/75/62/88/522756288.db2.gz GJVCRUUZXDJERS-UHFFFAOYSA-N 0 2 497.602 4.779 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)cc1Cl ZINC000033299210 522815978 /nfs/dbraw/zinc/81/59/78/522815978.db2.gz GHXBUUCDWMBFAG-UHFFFAOYSA-N 0 2 468.862 4.893 50 0 JJAALN Cc1cc(C)c(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)N2CC[NH+](Cc3ccccc3)CC2)c1C ZINC000033405234 524254168 /nfs/dbraw/zinc/25/41/68/524254168.db2.gz KPVHDPYMJQRAAN-UHFFFAOYSA-N 0 2 491.657 4.679 50 0 JJAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(NC(=O)c4ccc(C)cc4)nc3c2)c1 ZINC000033116488 524881073 /nfs/dbraw/zinc/88/10/73/524881073.db2.gz XEFROAKDJJMUTP-UHFFFAOYSA-N 0 2 483.571 4.675 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C\c3ccc(Cl)cc3Cl)cc2)nc(C)n1 ZINC000033290954 525288799 /nfs/dbraw/zinc/28/87/99/525288799.db2.gz YIOQDHREZSVXNY-WMZJFQQLSA-N 0 2 477.373 4.853 50 0 JJAALN Cc1ccc(Sc2cc3c(cc2NS(=O)(=O)c2ccc(Cl)s2)n(C)c(=O)n3C)cc1 ZINC000045941118 525670060 /nfs/dbraw/zinc/67/00/60/525670060.db2.gz STJKUHCWTKSZPQ-UHFFFAOYSA-N 0 2 480.036 4.852 50 0 JJAALN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088426 525924479 /nfs/dbraw/zinc/92/44/79/525924479.db2.gz XNJHSPUSTYIGPB-LLVKDONJSA-N 0 2 472.375 4.657 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3ccc(Cl)s3)c(Sc3ccccc3)cc2n(C)c1=O ZINC000045940999 527097280 /nfs/dbraw/zinc/09/72/80/527097280.db2.gz MQGALNNVRTWWKR-UHFFFAOYSA-N 0 2 466.009 4.544 50 0 JJAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CC[C@@H](C)C2 ZINC000000995048 553896979 /nfs/dbraw/zinc/89/69/79/553896979.db2.gz KOGBFNMPFOLZRS-LLVKDONJSA-N 0 2 458.399 4.613 50 0 JJAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000002411423 554191993 /nfs/dbraw/zinc/19/19/93/554191993.db2.gz AZNKOVRMHWUOJV-UHFFFAOYSA-N 0 2 476.558 4.968 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2Br)cc1 ZINC000002439507 554209293 /nfs/dbraw/zinc/20/92/93/554209293.db2.gz LRQGVSJWAFCMQA-UHFFFAOYSA-N 0 2 485.363 4.945 50 0 JJAALN CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000002502301 554229934 /nfs/dbraw/zinc/22/99/34/554229934.db2.gz UNFDQLFMSVQZEN-UHFFFAOYSA-N 0 2 467.616 4.920 50 0 JJAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(N(C)C)cc2)cc1 ZINC000002653515 554269442 /nfs/dbraw/zinc/26/94/42/554269442.db2.gz QVAIGGJYPYAJFG-UHFFFAOYSA-N 0 2 463.563 4.639 50 0 JJAALN Cn1nc(C(F)(F)F)c(Br)c1-c1nnc(Nc2ccn(Cc3ccccc3)n2)s1 ZINC000002731058 554315274 /nfs/dbraw/zinc/31/52/74/554315274.db2.gz NCWHSLIKLNJPAA-UHFFFAOYSA-N 0 2 484.305 4.708 50 0 JJAALN Cn1nc(C(F)(F)F)cc1-c1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002731548 554315840 /nfs/dbraw/zinc/31/58/40/554315840.db2.gz OXLCQHLHPNPHPK-UHFFFAOYSA-N 0 2 457.844 4.738 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3C)cc2)no1 ZINC000002773992 554338143 /nfs/dbraw/zinc/33/81/43/554338143.db2.gz IRIBZKQZRXJXGT-UHFFFAOYSA-N 0 2 463.943 4.543 50 0 JJAALN O=S(=O)(Nc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000002843699 554374588 /nfs/dbraw/zinc/37/45/88/554374588.db2.gz GVVUGZFIJXSBMH-UHFFFAOYSA-N 0 2 475.350 4.734 50 0 JJAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2Cl)cc1)c1cccs1 ZINC000002853439 554381165 /nfs/dbraw/zinc/38/11/65/554381165.db2.gz JPJMQSWFFSRDAS-UHFFFAOYSA-N 0 2 463.389 4.657 50 0 JJAALN C[C@H](CCc1ccccc1)NC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975395 554415266 /nfs/dbraw/zinc/41/52/66/554415266.db2.gz WADIYRPBMJGZNY-QGZVFWFLSA-N 0 2 487.581 4.587 50 0 JJAALN O=C(NCc1ccccc1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003630297 554467400 /nfs/dbraw/zinc/46/74/00/554467400.db2.gz UOPASGDLKXFJHL-UHFFFAOYSA-N 0 2 480.387 4.800 50 0 JJAALN O=C(NCCSCc1ccccc1)c1ccc2c(c1)[nH]c(=S)n(CCc1ccccc1)c2=O ZINC000003631255 554468028 /nfs/dbraw/zinc/46/80/28/554468028.db2.gz VXWHJQSAUOSJAG-UHFFFAOYSA-N 0 2 475.639 4.965 50 0 JJAALN O=C(NCc1ccc(F)cc1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632178 554468926 /nfs/dbraw/zinc/46/89/26/554468926.db2.gz QZWOEGKWIWOPAY-UHFFFAOYSA-N 0 2 498.377 4.565 50 0 JJAALN CCOc1ccc(S(=O)(=O)Nc2ncnc3scc(-c4ccc(OC)cc4)c32)cc1OCC ZINC000008826158 554715444 /nfs/dbraw/zinc/71/54/44/554715444.db2.gz SKTAWVORPSZDQS-UHFFFAOYSA-N 0 2 485.587 4.965 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4C)S3)[C@@H](c3ccco3)C2)cc1 ZINC000008943624 554832582 /nfs/dbraw/zinc/83/25/82/554832582.db2.gz HNOQTWXCHZOVDS-FYYLOGMGSA-N 0 2 488.569 4.775 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2ccc(Br)o2)ccc1Cl ZINC000009086855 554888968 /nfs/dbraw/zinc/88/89/68/554888968.db2.gz USEHDWAEFBPWAO-UHFFFAOYSA-N 0 2 485.743 4.757 50 0 JJAALN COc1ccc(NS(=O)(=O)c2cccs2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000009130135 554929001 /nfs/dbraw/zinc/92/90/01/554929001.db2.gz OXGRHXIYYSYZPU-UHFFFAOYSA-N 0 2 493.415 4.665 50 0 JJAALN Cc1ccccc1-n1c(=O)c2ccc(Cl)cc2nc1SCc1nc(=O)c2sccc2[nH]1 ZINC000009442272 555214161 /nfs/dbraw/zinc/21/41/61/555214161.db2.gz VKOJYYAHCAHLSE-UHFFFAOYSA-N 0 2 466.975 4.938 50 0 JJAALN C[C@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468657 555248923 /nfs/dbraw/zinc/24/89/23/555248923.db2.gz FVGHGPYRNROAGN-HNNXBMFYSA-N 0 2 487.006 4.879 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3ccccc3-c3ccccc3)cc2)nc(C)n1 ZINC000009516193 555307809 /nfs/dbraw/zinc/30/78/09/555307809.db2.gz UVKZOBQTSACEFU-UHFFFAOYSA-N 0 2 488.569 4.579 50 0 JJAALN CCCCn1nc(NS(=O)(=O)c2ccc(Br)cc2)c2cc3ccccc3nc21 ZINC000009546068 555340128 /nfs/dbraw/zinc/34/01/28/555340128.db2.gz COLQGQSCQAAUHV-UHFFFAOYSA-N 0 2 459.369 4.948 50 0 JJAALN Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(-c4cn5ccc(C)nc5n4)cc3)s2)cs1 ZINC000009572199 555368940 /nfs/dbraw/zinc/36/89/40/555368940.db2.gz KGFNYEUPSYEYGS-UHFFFAOYSA-N 0 2 467.601 4.999 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)NCc4ccccc4)cc3s2)cc1 ZINC000013349006 555378944 /nfs/dbraw/zinc/37/89/44/555378944.db2.gz UDBHMZNEDJOZLQ-UHFFFAOYSA-N 0 2 452.561 4.727 50 0 JJAALN COC(=O)c1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)c1 ZINC000013349104 555378985 /nfs/dbraw/zinc/37/89/85/555378985.db2.gz DWOCGTGNSLMRDW-UHFFFAOYSA-N 0 2 496.570 4.836 50 0 JJAALN COc1ccc(OC)c(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349393 555379667 /nfs/dbraw/zinc/37/96/67/555379667.db2.gz YXFRDMHAWNEJOX-UHFFFAOYSA-N 0 2 484.559 4.758 50 0 JJAALN CCCCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3ccc(C(C)C)cc3)cc2c1=O ZINC000009680205 555407939 /nfs/dbraw/zinc/40/79/39/555407939.db2.gz VTQUOYWWMLCFMS-UHFFFAOYSA-N 0 2 469.607 4.715 50 0 JJAALN CSc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000009828531 555526138 /nfs/dbraw/zinc/52/61/38/555526138.db2.gz MWLMOTOWDBVOJG-UHFFFAOYSA-N 0 2 453.998 4.500 50 0 JJAALN CCOc1ccc2nc(NS(=O)(=O)c3ccc4c5c(cccc53)C(=O)N4CC)sc2c1 ZINC000019923853 555540588 /nfs/dbraw/zinc/54/05/88/555540588.db2.gz UVWMXCVDTUHBFA-UHFFFAOYSA-N 0 2 453.545 4.629 50 0 JJAALN C[C@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)C1 ZINC000020568973 555822590 /nfs/dbraw/zinc/82/25/90/555822590.db2.gz JPYYQYZDLMXIMO-LBPRGKRZSA-N 0 2 497.853 4.868 50 0 JJAALN O=C(c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2c1)N1CCN(c2ccccc2)CC1 ZINC000020645597 555846959 /nfs/dbraw/zinc/84/69/59/555846959.db2.gz RFBOYBAUGVMUSY-UHFFFAOYSA-N 0 2 491.016 4.723 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(C(C)=O)c2)[nH]c1=O ZINC000015729190 555969640 /nfs/dbraw/zinc/96/96/40/555969640.db2.gz AUODXQPJGICGAA-FQEVSTJZSA-N 0 2 493.589 4.613 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(C(C)=O)c2)[nH]c1=O ZINC000015729189 555969668 /nfs/dbraw/zinc/96/96/68/555969668.db2.gz AUODXQPJGICGAA-HXUWFJFHSA-N 0 2 493.589 4.613 50 0 JJAALN CC(=O)Nc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)cc1 ZINC000015729312 555969913 /nfs/dbraw/zinc/96/99/13/555969913.db2.gz AAZPJKIENXIEIC-UHFFFAOYSA-N 0 2 480.571 4.616 50 0 JJAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3ccc(C)cc3)C2=O)c1 ZINC000016534128 556142472 /nfs/dbraw/zinc/14/24/72/556142472.db2.gz GHNRDNAEPZDTOL-XYGWBWBKSA-N 0 2 494.551 4.963 50 0 JJAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3ccc(C)cc3)C2=O)c1 ZINC000016534128 556142475 /nfs/dbraw/zinc/14/24/75/556142475.db2.gz GHNRDNAEPZDTOL-XYGWBWBKSA-N 0 2 494.551 4.963 50 0 JJAALN C[C@H](SCc1nc(=O)c2sc(-c3ccc(F)cc3)cc2[nH]1)C(=O)NCc1cccs1 ZINC000025689189 556229789 /nfs/dbraw/zinc/22/97/89/556229789.db2.gz CDQOLDVLDILZTO-LBPRGKRZSA-N 0 2 459.593 4.790 50 0 JJAALN Cc1c(Cl)c(O)c(Cl)c(C)c1N(S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000027521396 556284478 /nfs/dbraw/zinc/28/44/78/556284478.db2.gz GWUDAJDLIYVKMX-UHFFFAOYSA-N 0 2 486.398 4.900 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3ccc(Cl)s3)c(SC3CCCCC3)cc2n(C)c1=O ZINC000028049221 556314237 /nfs/dbraw/zinc/31/42/37/556314237.db2.gz QDFVTSVGMVVBGA-UHFFFAOYSA-N 0 2 472.057 4.818 50 0 JJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000008605304 562946682 /nfs/dbraw/zinc/94/66/82/562946682.db2.gz XHVNBGGZAUNINI-UHFFFAOYSA-N 0 2 481.979 4.982 50 0 aggregator JJAALN COc1ccccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000008686735 562953020 /nfs/dbraw/zinc/95/30/20/562953020.db2.gz ORYPYYCMNHQXGU-UHFFFAOYSA-N 0 2 461.927 4.802 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000064774531 569626515 /nfs/dbraw/zinc/62/65/15/569626515.db2.gz AQHAACOZPHLASO-INIZCTEOSA-N 0 2 465.579 4.556 50 0 JJAALN CCc1cccc(CC)c1NC(=O)CSc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1 ZINC000064774495 569626522 /nfs/dbraw/zinc/62/65/22/569626522.db2.gz UHFUSYCKRAZULS-UHFFFAOYSA-N 0 2 479.606 4.675 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774517 569626565 /nfs/dbraw/zinc/62/65/65/569626565.db2.gz XDZLNDKUSDQJQN-AWEZNQCLSA-N 0 2 485.997 4.901 50 0 JJAALN CC[C@@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000064774551 569626664 /nfs/dbraw/zinc/62/66/64/569626664.db2.gz BDUJWLLSKKRHDO-GOSISDBHSA-N 0 2 485.997 4.982 50 0 JJAALN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1C ZINC000064774631 569626842 /nfs/dbraw/zinc/62/68/42/569626842.db2.gz GZLSJTMDNFLGHR-MRXNPFEDSA-N 0 2 465.579 4.575 50 0 JJAALN O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1)Nc1ccc(Cl)cc1 ZINC000064774737 569627046 /nfs/dbraw/zinc/62/70/46/569627046.db2.gz GTKVTONHDPLAJF-UHFFFAOYSA-N 0 2 491.960 4.881 50 0 JJAALN O=C(NC1CCC1)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059829 569655012 /nfs/dbraw/zinc/65/50/12/569655012.db2.gz LTLBBEMJCMETSM-UHFFFAOYSA-N 0 2 463.968 4.672 50 0 JJAALN CCCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059847 569655040 /nfs/dbraw/zinc/65/50/40/569655040.db2.gz LRNNONRUKASQJP-UHFFFAOYSA-N 0 2 451.957 4.529 50 0 JJAALN COc1cc(-c2nnc(CCC(=O)NCC3CCCCC3)c(=O)[nH]2)ccc1OCc1ccc(F)cc1 ZINC000034766372 569658497 /nfs/dbraw/zinc/65/84/97/569658497.db2.gz XSDLDJPSYGAKPS-UHFFFAOYSA-N 0 2 494.567 4.600 50 0 JJAALN O=C(CCc1nnc(-c2cccc(C(F)(F)F)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1 ZINC000034767563 569658746 /nfs/dbraw/zinc/65/87/46/569658746.db2.gz JFVAJYQBUCWLEZ-UHFFFAOYSA-N 0 2 470.373 4.531 50 0 JJAALN Cc1nnc2c(Oc3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc3ccccc3n12 ZINC000065096433 569660910 /nfs/dbraw/zinc/66/09/10/569660910.db2.gz FAKYLTKGDSZGEA-UHFFFAOYSA-N 0 2 471.951 4.894 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(Cl)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065116855 569666704 /nfs/dbraw/zinc/66/67/04/569666704.db2.gz ASJGCWJPIFSXSM-UHFFFAOYSA-N 0 2 468.025 4.870 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3c(C)cccc3C)c2)sc1C(=O)N1CCCC1 ZINC000065116876 569666717 /nfs/dbraw/zinc/66/67/17/569666717.db2.gz ITALXGCLEBUXMT-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cc(C)ccc3C)c2)sc1C(=O)N1CCCC1 ZINC000065116937 569666872 /nfs/dbraw/zinc/66/68/72/569666872.db2.gz RQDJFSHGUBHPJE-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(CC)c2)[nH]c1=O ZINC000035378004 569685675 /nfs/dbraw/zinc/68/56/75/569685675.db2.gz LBNSOYUOAIXWBO-LJQANCHMSA-N 0 2 465.579 4.665 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(CC)c2)[nH]c1=O ZINC000035378006 569685831 /nfs/dbraw/zinc/68/58/31/569685831.db2.gz LBNSOYUOAIXWBO-IBGZPJMESA-N 0 2 465.579 4.665 50 0 JJAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)cc1 ZINC000035378066 569685871 /nfs/dbraw/zinc/68/58/71/569685871.db2.gz RTTFPQWICPMSNI-UHFFFAOYSA-N 0 2 471.542 4.536 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Cc3ccccc3)cc2)nc(C)n1 ZINC000069454625 569693076 /nfs/dbraw/zinc/69/30/76/569693076.db2.gz JQQOFDQVLISVHQ-UHFFFAOYSA-N 0 2 472.570 4.737 50 0 JJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccccc2C)C1=O ZINC000035829479 569712879 /nfs/dbraw/zinc/71/28/79/569712879.db2.gz BNDMAZWJIZFQAT-JLPGSUDCSA-N 0 2 494.551 4.963 50 0 JJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccccc2C)C1=O ZINC000035829479 569712880 /nfs/dbraw/zinc/71/28/80/569712880.db2.gz BNDMAZWJIZFQAT-JLPGSUDCSA-N 0 2 494.551 4.963 50 0 JJAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc(O)c(Cl)c2)cc1 ZINC000085878667 569716194 /nfs/dbraw/zinc/71/61/94/569716194.db2.gz UTMSCRMJLVCNRR-OAHLLOKOSA-N 0 2 464.857 4.974 50 0 biogenic JJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)c2=O)cc1 ZINC000085878667 569716196 /nfs/dbraw/zinc/71/61/96/569716196.db2.gz UTMSCRMJLVCNRR-OAHLLOKOSA-N 0 2 464.857 4.974 50 0 biogenic JJAALN COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114785 569733806 /nfs/dbraw/zinc/73/38/06/569733806.db2.gz RTUKPBVDKUGVKY-QGZVFWFLSA-N 0 2 484.460 4.673 50 0 biogenic JJAALN COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114785 569733807 /nfs/dbraw/zinc/73/38/07/569733807.db2.gz RTUKPBVDKUGVKY-QGZVFWFLSA-N 0 2 484.460 4.673 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(F)c(F)c1F)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096117396 569735850 /nfs/dbraw/zinc/73/58/50/569735850.db2.gz GHXAKZKTWSJJHC-CQSZACIVSA-N 0 2 470.399 4.984 50 0 JJAALN COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118432 569736102 /nfs/dbraw/zinc/73/61/02/569736102.db2.gz BPMYYQLYFKYTPG-AWEZNQCLSA-N 0 2 470.399 4.984 50 0 JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100555049 569764485 /nfs/dbraw/zinc/76/44/85/569764485.db2.gz PHPRPPDWYSYAQY-CLJLJLNGSA-N 0 2 496.567 4.865 50 0 JJAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccccc3C(F)(F)F)Nc3ccccc3)C2=O)cc1 ZINC000101382581 569795444 /nfs/dbraw/zinc/79/54/44/569795444.db2.gz YMVNHEZWJPDLGD-DQRAZIAOSA-N 0 2 494.473 4.710 50 0 JJAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1 ZINC000101494744 569800165 /nfs/dbraw/zinc/80/01/65/569800165.db2.gz ZZJZFUKPIXOZBU-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)c(OC)c1 ZINC000101494744 569800166 /nfs/dbraw/zinc/80/01/66/569800166.db2.gz ZZJZFUKPIXOZBU-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CCC(=O)NCc1ccccc1 ZINC000101501751 569800981 /nfs/dbraw/zinc/80/09/81/569800981.db2.gz KMIHYBMKKAQCQL-UHFFFAOYSA-N 0 2 452.967 4.912 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)N(C)Cc1ccccc1 ZINC000101833034 569805696 /nfs/dbraw/zinc/80/56/96/569805696.db2.gz CICMPCLXWKNLLZ-UHFFFAOYSA-N 0 2 450.539 4.740 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@@H](c3ccccc3)C2)cc1 ZINC000101835441 569805797 /nfs/dbraw/zinc/80/57/97/569805797.db2.gz ZVBGKJHWPYTIMV-HSZRJFAPSA-N 0 2 457.559 4.752 50 0 JJAALN O=C(CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000102540888 569814122 /nfs/dbraw/zinc/81/41/22/569814122.db2.gz HWKLZEZSOXALSR-UHFFFAOYSA-N 0 2 477.973 4.913 50 0 JJAALN CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C(c2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C1=O ZINC000102915189 569826747 /nfs/dbraw/zinc/82/67/47/569826747.db2.gz XNUOHNMESIMEQT-VWLOTQADSA-N 0 2 474.520 4.924 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000105370203 569852976 /nfs/dbraw/zinc/85/29/76/569852976.db2.gz XLDDAQFPRLNXRI-ILBGXUMGSA-N 0 2 452.514 4.763 50 0 JJAALN CCOc1ccc(C(C)N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)cc1 ZINC000245263559 570060949 /nfs/dbraw/zinc/06/09/49/570060949.db2.gz ASJMLZUKSYITKL-UHFFFAOYSA-N 0 2 484.534 4.639 50 0 JJAALN COc1cc(OC)c([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC ZINC000263586355 570171793 /nfs/dbraw/zinc/17/17/93/570171793.db2.gz SWUMHEUQMMGUOL-KRWDZBQOSA-N 0 2 468.889 4.743 50 0 JJAALN COC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1-c1ccc(C)cc1 ZINC000001000860 194000891 /nfs/dbraw/zinc/00/08/91/194000891.db2.gz QIMZYGWBDHAMED-UHFFFAOYSA-N 0 2 458.561 4.578 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Cl)cc2)cc1 ZINC000001044296 194008429 /nfs/dbraw/zinc/00/84/29/194008429.db2.gz YSTOJANWGYHCRP-UHFFFAOYSA-N 0 2 467.938 4.786 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(c3ccccc3)c3ccccc3)cc2)nc(C)n1 ZINC000001115210 194029350 /nfs/dbraw/zinc/02/93/50/194029350.db2.gz WKQFMUNDMKXYAD-UHFFFAOYSA-N 0 2 472.570 4.665 50 0 JJAALN CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001146442 194048103 /nfs/dbraw/zinc/04/81/03/194048103.db2.gz XZLMKHYVIUKUPZ-UHFFFAOYSA-N 0 2 477.546 4.531 50 0 JJAALN O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000001132531 194040166 /nfs/dbraw/zinc/04/01/66/194040166.db2.gz CBBIZTYETWQQCL-UHFFFAOYSA-N 0 2 483.571 4.586 50 0 JJAALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)Nc3cccc(C)c3)C2=O)cc1 ZINC000001139072 194043582 /nfs/dbraw/zinc/04/35/82/194043582.db2.gz XVRAICQEVBUOJN-JCMHNJIXSA-N 0 2 485.496 4.528 50 0 JJAALN Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccc(Br)cc3)C2=O)cc1 ZINC000001320505 194084000 /nfs/dbraw/zinc/08/40/00/194084000.db2.gz QHROLKXMXVHWPQ-XMMPIXPASA-N 0 2 450.332 4.765 50 0 JJAALN Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3ccccc3Br)C2=O)cc1 ZINC000001320497 194084067 /nfs/dbraw/zinc/08/40/67/194084067.db2.gz GWJNAKVAJGXOTP-XMMPIXPASA-N 0 2 450.332 4.765 50 0 JJAALN COc1ccc(Cn2c[nH+]c3c2cc(C)c(C)c3[N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000001391890 194114267 /nfs/dbraw/zinc/11/42/67/194114267.db2.gz PEICBRYYOYNKPU-UHFFFAOYSA-N 0 2 451.548 4.519 50 0 JJAALN COc1ccc(S(=O)(=O)[N-]c2c3[nH+]cn(Cc4cccc(OC)c4)c3cc(C)c2C)cc1 ZINC000001391906 194114275 /nfs/dbraw/zinc/11/42/75/194114275.db2.gz HOSVUVKLNKSVIO-UHFFFAOYSA-N 0 2 451.548 4.519 50 0 JJAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)s1 ZINC000001514230 194127012 /nfs/dbraw/zinc/12/70/12/194127012.db2.gz SMTOWMOZRYCYIC-UHFFFAOYSA-N 0 2 472.379 4.852 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccccc2OC(F)F)cc1 ZINC000003169382 194233616 /nfs/dbraw/zinc/23/36/16/194233616.db2.gz HETXGHTTWXUKCO-UHFFFAOYSA-N 0 2 499.499 4.734 50 0 JJAALN O=C(Nc1ccccc1F)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccccc2F)c1=O ZINC000003291553 194267457 /nfs/dbraw/zinc/26/74/57/194267457.db2.gz UMSLQPLZJYTODM-UHFFFAOYSA-N 0 2 480.854 4.958 50 0 JJAALN O=C(CSc1ccc2ccccc2c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003319007 194280255 /nfs/dbraw/zinc/28/02/55/194280255.db2.gz DTNCVGYDLSNOSL-UHFFFAOYSA-N 0 2 455.586 4.828 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1F ZINC000003363659 194301828 /nfs/dbraw/zinc/30/18/28/194301828.db2.gz DINPOGFYRCATGU-UHFFFAOYSA-N 0 2 452.866 4.680 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(C(=O)NC3CCCCCC3)ccc2OC)cc1Cl ZINC000003491273 194332895 /nfs/dbraw/zinc/33/28/95/194332895.db2.gz YYNPWOHINFYIFX-UHFFFAOYSA-N 0 2 497.013 4.619 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3COc3ccccc3)cc2)nc(C)n1 ZINC000009968784 195041740 /nfs/dbraw/zinc/04/17/40/195041740.db2.gz PKDCBKRBRSHSKG-UHFFFAOYSA-N 0 2 488.569 4.726 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1COc1ccccc1 ZINC000009968786 195041790 /nfs/dbraw/zinc/04/17/90/195041790.db2.gz OEUBBJUEBAFYNY-UHFFFAOYSA-N 0 2 465.556 4.775 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2C)ccc1Cl ZINC000012630715 195062959 /nfs/dbraw/zinc/06/29/59/195062959.db2.gz LDGYAKMFRVRLMH-UHFFFAOYSA-N 0 2 480.995 4.567 50 0 JJAALN CC(C)[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764186 195112449 /nfs/dbraw/zinc/11/24/49/195112449.db2.gz JTILDNTVCBKSKV-VWNXMTODSA-N 0 2 492.645 4.626 50 0 JJAALN CC(C)[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764186 195112452 /nfs/dbraw/zinc/11/24/52/195112452.db2.gz JTILDNTVCBKSKV-VWNXMTODSA-N 0 2 492.645 4.626 50 0 JJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)Nc4ccccn4)cc3)c(=O)c2cc1OCC ZINC000020644676 195194797 /nfs/dbraw/zinc/19/47/97/195194797.db2.gz DLROSLMKPKUQRA-UHFFFAOYSA-N 0 2 476.558 4.552 50 0 JJAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CCC3)s1 ZINC000021042879 195271093 /nfs/dbraw/zinc/27/10/93/195271093.db2.gz QULLAZXRPJMNQB-UHFFFAOYSA-N 0 2 476.645 4.561 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2C)s1 ZINC000033303169 519702437 /nfs/dbraw/zinc/70/24/37/519702437.db2.gz SOIABRCAEQOKKB-SOFGYWHQSA-N 0 2 451.957 4.936 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000021882666 519713630 /nfs/dbraw/zinc/71/36/30/519713630.db2.gz QSMQCZWPGHGQDR-CYBMUJFWSA-N 0 2 471.970 4.592 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000021882664 519713690 /nfs/dbraw/zinc/71/36/90/519713690.db2.gz CEYNTWJQIZTDPN-MRXNPFEDSA-N 0 2 465.579 4.556 50 0 JJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)cc(OC)c1 ZINC000012414884 521619519 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ZINC000008686600 562952865 /nfs/dbraw/zinc/95/28/65/562952865.db2.gz WFDINLZPXIDWEO-UHFFFAOYSA-N 0 2 467.934 4.950 50 0 aggregator JJAALN COc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cc(Br)ccc2OC)cc1 ZINC000008720239 569597985 /nfs/dbraw/zinc/59/79/85/569597985.db2.gz KEAPZEDHOCIEDF-UHFFFAOYSA-N 0 2 491.363 4.519 50 0 JJAALN O=S(=O)(Nc1ccc(Cn2cnc(-c3nc(-c4ccc(F)cc4)no3)c2)cc1)c1ccccc1F ZINC000032974748 569605889 /nfs/dbraw/zinc/60/58/89/569605889.db2.gz SBCNAPIJKJBGCL-UHFFFAOYSA-N 0 2 493.495 4.727 50 0 JJAALN Cc1cc(NS(=O)(=O)c2cc(F)ccc2F)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033007854 569615586 /nfs/dbraw/zinc/61/55/86/569615586.db2.gz SWXMSMGYXAZUSU-UHFFFAOYSA-N 0 2 459.499 4.936 50 0 JJAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3sc(NC(=O)c4ccccc4)nc3c(C)c2)c1 ZINC000033007827 569615663 /nfs/dbraw/zinc/61/56/63/569615663.db2.gz WGJIFQRXZOEVAZ-UHFFFAOYSA-N 0 2 483.571 4.675 50 0 JJAALN CCc1ccccc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(=O)C2CC2)s1 ZINC000033306604 569622604 /nfs/dbraw/zinc/62/26/04/569622604.db2.gz 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4.982 50 0 JJAALN CC[C@H](C)NC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059745 569655030 /nfs/dbraw/zinc/65/50/30/569655030.db2.gz PBIGGLKDHORUKT-ZDUSSCGKSA-N 0 2 465.984 4.918 50 0 JJAALN COc1ccccc1C1=NN(c2ccc(C)cc2C)C(=O)C1C=C1NC(=O)N(Cc2ccccc2)C1=O ZINC000035829412 569712887 /nfs/dbraw/zinc/71/28/87/569712887.db2.gz GQIKRHIQXCVAHL-KQWNVCNZSA-N 0 2 494.551 4.963 50 0 JJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2C)c(=O)c1C=C1NC(=O)N(Cc2ccccc2)C1=O ZINC000035829412 569712888 /nfs/dbraw/zinc/71/28/88/569712888.db2.gz GQIKRHIQXCVAHL-KQWNVCNZSA-N 0 2 494.551 4.963 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccc(Cl)cc2)cc1 ZINC000089980316 569720704 /nfs/dbraw/zinc/72/07/04/569720704.db2.gz UDMAXSTYEWEJLT-UHFFFAOYSA-N 0 2 481.965 4.655 50 0 JJAALN COC(=O)C[C@@H](c1cc(OC)cc(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115723 569734647 /nfs/dbraw/zinc/73/46/47/569734647.db2.gz IXFWTFHYDYHNBI-NRFANRHFSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1cccc(OC)c1OC)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116008 569735130 /nfs/dbraw/zinc/73/51/30/569735130.db2.gz RHDYZGYXXNPEEH-QGZVFWFLSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1cccc(OC)c1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116008 569735132 /nfs/dbraw/zinc/73/51/32/569735132.db2.gz RHDYZGYXXNPEEH-QGZVFWFLSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096118433 569736173 /nfs/dbraw/zinc/73/61/73/569736173.db2.gz BPMYYQLYFKYTPG-CQSZACIVSA-N 0 2 470.399 4.984 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000100027328 569751487 /nfs/dbraw/zinc/75/14/87/569751487.db2.gz YPKBQTABWAORBX-UHFFFAOYSA-N 0 2 452.514 4.972 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100566711 569764870 /nfs/dbraw/zinc/76/48/70/569764870.db2.gz MABQXQGSMODPLB-UHFFFAOYSA-N 0 2 480.524 4.995 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101018161 569779562 /nfs/dbraw/zinc/77/95/62/569779562.db2.gz NIOCZZPEPMNWSU-OAQYLSRUSA-N 0 2 463.950 4.788 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1CC(=O)N(C)Cc1ccccc1 ZINC000101505599 569801189 /nfs/dbraw/zinc/80/11/89/569801189.db2.gz CWBJGQAUIPFDQC-UHFFFAOYSA-N 0 2 452.967 4.864 50 0 JJAALN COc1cc([C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471002 570099196 /nfs/dbraw/zinc/09/91/96/570099196.db2.gz JTOTWYYIIGMNQE-CQSZACIVSA-N 0 2 492.311 4.859 50 0 JJAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(OC)cc2)cc1 ZINC000001156140 194052598 /nfs/dbraw/zinc/05/25/98/194052598.db2.gz KEIWCOFCRXLSEL-UHFFFAOYSA-N 0 2 450.520 4.582 50 0 JJAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(Br)cc1 ZINC000001320581 194083980 /nfs/dbraw/zinc/08/39/80/194083980.db2.gz ADHZEYRSPGSRGW-QHCPKHFHSA-N 0 2 454.295 4.596 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(O)c1)c1ccc(Br)cc1 ZINC000001786861 194140157 /nfs/dbraw/zinc/14/01/57/194140157.db2.gz CJYQBZBBRJPSMR-UHFFFAOYSA-N 0 2 471.336 4.642 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4cc5ccccc5oc4=O)cs3)cc2)no1 ZINC000001794876 194141565 /nfs/dbraw/zinc/14/15/65/194141565.db2.gz VCUBQAUSVZATFG-UHFFFAOYSA-N 0 2 480.527 4.757 50 0 JJAALN O=C(Oc1cccc2cccnc21)c1ccc(NS(=O)(=O)c2cccc3cccnc32)cc1 ZINC000003635613 194345123 /nfs/dbraw/zinc/34/51/23/194345123.db2.gz YONOGJAXRFKJHT-UHFFFAOYSA-N 0 2 455.495 4.803 50 0 JJAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1cccc(C)c1 ZINC000003642634 194347481 /nfs/dbraw/zinc/34/74/81/194347481.db2.gz CVAHMCRBFKAUSB-LPHOPBHVSA-N 0 2 452.370 4.523 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@@H](C)c2ccccc2)cc1 ZINC000004647551 194393597 /nfs/dbraw/zinc/39/35/97/194393597.db2.gz KFRXDEFKVZKEQN-INIZCTEOSA-N 0 2 461.547 4.562 50 0 JJAALN O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009871937 195006582 /nfs/dbraw/zinc/00/65/82/195006582.db2.gz NEVBKXJCPBHQKT-UHFFFAOYSA-N 0 2 475.979 4.581 50 0 JJAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccc(F)cc1 ZINC000012605610 195051401 /nfs/dbraw/zinc/05/14/01/195051401.db2.gz LDZMBUFWARYXDS-UHFFFAOYSA-N 0 2 475.350 4.734 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000020644653 195194415 /nfs/dbraw/zinc/19/44/15/195194415.db2.gz ZNIIEUBXFLCQAK-SOLBZPMBSA-N 0 2 461.628 4.578 50 0 JJAALN O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000020724301 195206881 /nfs/dbraw/zinc/20/68/81/195206881.db2.gz WOBLYBMETPXVDP-FQEVSTJZSA-N 0 2 462.775 4.527 50 0 JJAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020903878 195243720 /nfs/dbraw/zinc/24/37/20/195243720.db2.gz XZYVWSCHZJUAFD-DENIHFKCSA-N 0 2 490.610 4.935 50 0 JJAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020903825 195243749 /nfs/dbraw/zinc/24/37/49/195243749.db2.gz DQKBDHMTPDPWPY-TZIWHRDSSA-N 0 2 460.584 4.926 50 0 JJAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020903844 195243846 /nfs/dbraw/zinc/24/38/46/195243846.db2.gz BHXXBRWBARGHGF-UNMCSNQZSA-N 0 2 490.610 4.935 50 0 JJAALN Cc1cc(Cl)c(C)c(S(=O)(=O)Nc2ccc(Oc3cccc(C(N)=O)c3)nc2)c1Cl ZINC000058171152 195370971 /nfs/dbraw/zinc/37/09/71/195370971.db2.gz UJBBTQDMICBWRJ-UHFFFAOYSA-N 0 2 466.346 4.697 50 0 JJAALN CC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010414 518386175 /nfs/dbraw/zinc/38/61/75/518386175.db2.gz MDBIDXQEMMZFGR-UHFFFAOYSA-N 0 2 454.548 4.597 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)s1 ZINC000033306427 519702399 /nfs/dbraw/zinc/70/23/99/519702399.db2.gz OGILWYRJHZCRDJ-VQHVLOKHSA-N 0 2 451.957 4.936 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000021882658 519713569 /nfs/dbraw/zinc/71/35/69/519713569.db2.gz IARFCHWTBMJILI-GFCCVEGCSA-N 0 2 491.495 4.649 50 0 JJAALN CC(=O)Nc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000024993433 519732573 /nfs/dbraw/zinc/73/25/73/519732573.db2.gz RQLRRBXQQPHNHW-UHFFFAOYSA-N 0 2 468.535 4.679 50 0 JJAALN CC(C)c1ccc(/C=C/C(=O)NC(=S)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006077017 519834163 /nfs/dbraw/zinc/83/41/63/519834163.db2.gz DBEBJSLNMCOTMJ-LFYBBSHMSA-N 0 2 486.644 4.594 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000021882727 521204784 /nfs/dbraw/zinc/20/47/84/521204784.db2.gz QOQJEUJKLNFXEA-MRXNPFEDSA-N 0 2 465.579 4.637 50 0 JJAALN CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C(O)c3cccs3)ccc21 ZINC000012524527 523278101 /nfs/dbraw/zinc/27/81/01/523278101.db2.gz ADTTWUFQVCWSED-SXWKCWPCSA-N 0 2 487.503 4.980 50 0 JJAALN COc1ccc(C2(c3nc(-c4ccc(NS(=O)(=O)c5cccs5)cc4)no3)CC2)cc1 ZINC000033276478 523870992 /nfs/dbraw/zinc/87/09/92/523870992.db2.gz PIVZTKXTKULGBL-UHFFFAOYSA-N 0 2 453.545 4.687 50 0 JJAALN Cc1cccc(NC(=O)Cc2ccc(NS(=O)(=O)c3c(Cl)cccc3Cl)cc2)n1 ZINC000008746759 524608714 /nfs/dbraw/zinc/60/87/14/524608714.db2.gz XOELRQIQMUMINV-UHFFFAOYSA-N 0 2 450.347 4.679 50 0 JJAALN COc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)cc1OC ZINC000065010567 524682962 /nfs/dbraw/zinc/68/29/62/524682962.db2.gz NZEGRSQDCSQOJH-UHFFFAOYSA-N 0 2 486.590 4.802 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010806 525943109 /nfs/dbraw/zinc/94/31/09/525943109.db2.gz NBQXJDSKWYYVAK-UHFFFAOYSA-N 0 2 476.982 4.593 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cc(Cl)ccc3C)c2oc1C(=O)N1CCOCC1 ZINC000065010762 525943381 /nfs/dbraw/zinc/94/33/81/525943381.db2.gz WRQFXUCMBZLHON-UHFFFAOYSA-N 0 2 476.982 4.593 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2oc1C(=O)N1CCOCC1 ZINC000065010742 525945149 /nfs/dbraw/zinc/94/51/49/525945149.db2.gz OHLIEXZCWONROM-UHFFFAOYSA-N 0 2 496.507 4.650 50 0 JJAALN COc1cccc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)c1OCc1ccccc1F ZINC000004638997 526041867 /nfs/dbraw/zinc/04/18/67/526041867.db2.gz AEZBSRKJPWRQMI-UHFFFAOYSA-N 0 2 466.509 4.560 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C)c3C)c2)sc1C(=O)N1CCCC1 ZINC000065116874 526623604 /nfs/dbraw/zinc/62/36/04/526623604.db2.gz NUGQBLQBXUFNSG-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN FC(F)(F)c1cc(C2CC2)n(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)n1 ZINC000002809378 527679384 /nfs/dbraw/zinc/67/93/84/527679384.db2.gz YMVWALYRZMCOGV-UHFFFAOYSA-N 0 2 459.501 4.862 50 0 JJAALN CCOc1cc(/C=C2\N=C(c3ccc(Cl)cc3)OC2=O)cc(Br)c1OC(C)=O ZINC000000826627 553788252 /nfs/dbraw/zinc/78/82/52/553788252.db2.gz HWXHMAWQZIOIAA-SXGWCWSVSA-N 0 2 464.699 4.771 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(-c4ccccc4)cc3)cc2)no1 ZINC000002135607 554061855 /nfs/dbraw/zinc/06/18/55/554061855.db2.gz MXYJAXLNPPFCLA-UHFFFAOYSA-N 0 2 492.582 4.578 50 0 JJAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000002407457 554189856 /nfs/dbraw/zinc/18/98/56/554189856.db2.gz YMFRTOALGWYNCQ-UHFFFAOYSA-N 0 2 476.558 4.968 50 0 JJAALN Cc1c(Br)cnn1Cc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002730660 554314605 /nfs/dbraw/zinc/31/46/05/554314605.db2.gz YKRDBUXCKIVPKW-UHFFFAOYSA-N 0 2 482.770 4.635 50 0 JJAALN Cc1nn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1Br ZINC000002730846 554314962 /nfs/dbraw/zinc/31/49/62/554314962.db2.gz XZORLUGZUFGOIY-UHFFFAOYSA-N 0 2 482.770 4.635 50 0 JJAALN Cc1c(Br)cnn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002732646 554316657 /nfs/dbraw/zinc/31/66/57/554316657.db2.gz HXCBRZTUYMGVFP-UHFFFAOYSA-N 0 2 478.807 4.690 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1)Nc1cccc2ccccc21 ZINC000002765849 554333704 /nfs/dbraw/zinc/33/37/04/554333704.db2.gz XUYHLKUQDHYLBS-UHFFFAOYSA-N 0 2 453.911 4.728 50 0 JJAALN O=C(NCc1ccc(Cl)c(Cl)c1)c1ccc2c(=O)n(Cc3ccco3)c(=S)[nH]c2c1 ZINC000002970914 554413993 /nfs/dbraw/zinc/41/39/93/554413993.db2.gz SKMRVAOVDNQZKC-UHFFFAOYSA-N 0 2 460.342 4.563 50 0 JJAALN CCCC[C@@H](CC)CNC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975396 554415258 /nfs/dbraw/zinc/41/52/58/554415258.db2.gz LRWDKHBCGFYLLM-MRXNPFEDSA-N 0 2 467.591 4.782 50 0 JJAALN CCCCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000008872568 554769251 /nfs/dbraw/zinc/76/92/51/554769251.db2.gz QSJPKRUXTOKPCU-UHFFFAOYSA-N 0 2 455.605 4.777 50 0 JJAALN C[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000008872566 554769261 /nfs/dbraw/zinc/76/92/61/554769261.db2.gz VDKCPPMVEVLKAI-HNNXBMFYSA-N 0 2 453.589 4.530 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4C)S3)[C@@H](c3ccco3)C2)cc1 ZINC000008943630 554832519 /nfs/dbraw/zinc/83/25/19/554832519.db2.gz HNOQTWXCHZOVDS-GGAORHGYSA-N 0 2 488.569 4.775 50 0 JJAALN O=C(Nc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000009130163 554929237 /nfs/dbraw/zinc/92/92/37/554929237.db2.gz QDYZHSUJWYRJRN-UHFFFAOYSA-N 0 2 471.343 4.837 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3OCc3ccccc3)cc2)no1 ZINC000009138219 554933455 /nfs/dbraw/zinc/93/34/55/554933455.db2.gz LEAYKKPRJAXGNA-UHFFFAOYSA-N 0 2 463.515 4.615 50 0 JJAALN Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4C)C(O)=C32)cc1 ZINC000009281204 555050213 /nfs/dbraw/zinc/05/02/13/555050213.db2.gz QKUJSRDZUJTHIE-GGAORHGYSA-N 0 2 457.917 4.574 50 0 JJAALN O=c1ccc(-c2ccc(S(=O)(=O)Nc3ccc(Oc4ccc(Cl)cc4)cc3)s2)n[nH]1 ZINC000009504415 555289529 /nfs/dbraw/zinc/28/95/29/555289529.db2.gz OLRBSEMWUMOPDK-UHFFFAOYSA-N 0 2 459.936 4.745 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2ccccc2Cl)ccc1Cl ZINC000009633208 555335914 /nfs/dbraw/zinc/33/59/14/555335914.db2.gz SLHWKENGLBIUSQ-UHFFFAOYSA-N 0 2 481.357 4.820 50 0 JJAALN O=C(Nc1c(F)cc(F)cc1Br)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000009546230 555340696 /nfs/dbraw/zinc/34/06/96/555340696.db2.gz LGLHZMGFIRPSLA-UHFFFAOYSA-N 0 2 473.320 4.842 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(F)cc4)S3)[C@H](c3ccco3)C2)cc1 ZINC000009548845 555345686 /nfs/dbraw/zinc/34/56/86/555345686.db2.gz LSPWUGPTEARISF-UNMCSNQZSA-N 0 2 492.532 4.605 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccco3)C2)cc1 ZINC000009640096 555349784 /nfs/dbraw/zinc/34/97/84/555349784.db2.gz BYHIMXONRWDROJ-UNMCSNQZSA-N 0 2 492.532 4.605 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccc5c(c4)OCO5)ccc3s2)cc1 ZINC000013347591 555377988 /nfs/dbraw/zinc/37/79/88/555377988.db2.gz WPQUEEQGIUUYBZ-UHFFFAOYSA-N 0 2 482.543 4.778 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)NCCc4ccccc4)cc3s2)cc1 ZINC000013349063 555378928 /nfs/dbraw/zinc/37/89/28/555378928.db2.gz PIWLVAZXXMBSEP-UHFFFAOYSA-N 0 2 466.588 4.770 50 0 JJAALN COc1cc(NC(=O)Nc2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349540 555379848 /nfs/dbraw/zinc/37/98/48/555379848.db2.gz OBQMZXPXLBOHRB-UHFFFAOYSA-N 0 2 454.533 4.750 50 0 JJAALN COc1cc(NC(=O)Nc2ccccc2OC)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349570 555379880 /nfs/dbraw/zinc/37/98/80/555379880.db2.gz VVMSAOQBKOARSS-UHFFFAOYSA-N 0 2 484.559 4.758 50 0 JJAALN O=C(NCCCn1ccc2ccccc21)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000009671615 555391489 /nfs/dbraw/zinc/39/14/89/555391489.db2.gz AXVMYXCTFGMJDR-UHFFFAOYSA-N 0 2 474.007 4.977 50 0 JJAALN Cc1ccc(S(=O)(=O)CC(=O)c2cccc(-c3ccc(I)cc3)c2)cc1 ZINC000010034860 555601981 /nfs/dbraw/zinc/60/19/81/555601981.db2.gz NGBJLSIVGGXCRU-UHFFFAOYSA-N 0 2 476.335 4.923 50 0 JJAALN CC1=C(C(=O)Nc2cccnc2)[C@@H](c2ccccn2)n2nc(SCc3ccccc3Cl)nc2N1 ZINC000020113261 555651071 /nfs/dbraw/zinc/65/10/71/555651071.db2.gz YRVKZJNQJAUVPS-OAQYLSRUSA-N 0 2 489.992 4.941 50 0 JJAALN O=C(c1ccc2c(=O)n(Cc3ccccc3Cl)c(=S)[nH]c2c1)N1CCc2ccccc2C1 ZINC000010274396 555670047 /nfs/dbraw/zinc/67/00/47/555670047.db2.gz BWHDPOVBYUKWHF-UHFFFAOYSA-N 0 2 461.974 4.959 50 0 JJAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCC(Cc2ccccc2)CC1 ZINC000010274495 555670290 /nfs/dbraw/zinc/67/02/90/555670290.db2.gz NRZXEACWRUFHIY-UHFFFAOYSA-N 0 2 493.629 4.829 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000010853096 555743617 /nfs/dbraw/zinc/74/36/17/555743617.db2.gz HRMLYPXXMNRYKT-IFMALSPDSA-N 0 2 498.674 4.688 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000010853096 555743619 /nfs/dbraw/zinc/74/36/19/555743619.db2.gz HRMLYPXXMNRYKT-IFMALSPDSA-N 0 2 498.674 4.688 50 0 JJAALN CC(NCCC(c1ccccc1)c1ccccc1)=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000020325087 555772885 /nfs/dbraw/zinc/77/28/85/555772885.db2.gz USOGPPJHDFILCD-LKUDQCMESA-N 0 2 453.542 4.664 50 0 JJAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 ZINC000012112481 555908678 /nfs/dbraw/zinc/90/86/78/555908678.db2.gz PZNPTUSRCXUWAR-UHFFFAOYSA-N 0 2 467.547 4.779 50 0 JJAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)Nc1ccc(F)cc1 ZINC000012112481 555908680 /nfs/dbraw/zinc/90/86/80/555908680.db2.gz PZNPTUSRCXUWAR-UHFFFAOYSA-N 0 2 467.547 4.779 50 0 JJAALN O=C(C1=C[C@H]2C=C(Br)C=C[C@H]2OC1=O)N1CCS[C@H]1c1ccc2c3c(cccc31)CC2 ZINC000015686343 555952150 /nfs/dbraw/zinc/95/21/50/555952150.db2.gz DQBJPQJPOVXEGN-WONHAXNMSA-N 0 2 494.410 4.829 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1OC ZINC000015834930 556020034 /nfs/dbraw/zinc/02/00/34/556020034.db2.gz KBRKHGNHERRDLL-SFHVURJKSA-N 0 2 499.614 4.543 50 0 JJAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(OCc2cscn2)cc1 ZINC000023194782 556030597 /nfs/dbraw/zinc/03/05/97/556030597.db2.gz QGDBEPVRMRPOIG-UHFFFAOYSA-N 0 2 471.585 4.837 50 0 JJAALN CCOc1ccc(C(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000015862101 556035182 /nfs/dbraw/zinc/03/51/82/556035182.db2.gz BVCXLLXAKSZLGA-UHFFFAOYSA-N 0 2 453.545 4.748 50 0 JJAALN COc1ccc(OC)c(S(=O)(=O)Nc2ccc3sc(NC(=O)C4CCCCC4)nc3c2)c1 ZINC000015870239 556050047 /nfs/dbraw/zinc/05/00/47/556050047.db2.gz PCCRDPHJJSFHLL-UHFFFAOYSA-N 0 2 475.592 4.633 50 0 JJAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2C)cc1 ZINC000015911138 556065166 /nfs/dbraw/zinc/06/51/66/556065166.db2.gz ONBLQLQTDYITSF-UHFFFAOYSA-N 0 2 480.521 4.798 50 0 JJAALN CC(=O)Nc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012736804 556105854 /nfs/dbraw/zinc/10/58/54/556105854.db2.gz BEQCFGVYSXATLQ-UHFFFAOYSA-N 0 2 464.572 4.849 50 0 JJAALN COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000024192966 556126063 /nfs/dbraw/zinc/12/60/63/556126063.db2.gz ZXFZNIBIQBMOAC-FQEVSTJZSA-N 0 2 473.909 4.819 50 0 JJAALN Cc1ccccc1S(=O)(=O)Nc1nc2ccccc2nc1N[C@@H](c1nccn1C)c1ccccc1 ZINC000017590129 556262329 /nfs/dbraw/zinc/26/23/29/556262329.db2.gz UBYLPVCQBLXALN-HSZRJFAPSA-N 0 2 484.585 4.674 50 0 JJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nnc(C(C)C)s3)nn1-c1ccccc1)C2 ZINC000031808012 556405545 /nfs/dbraw/zinc/40/55/45/556405545.db2.gz YTSZEWRVUPFDPV-UHFFFAOYSA-N 0 2 461.547 4.688 50 0 JJAALN COc1ccc2[nH]cc([C@H](C(=O)[O-])[N@@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c2c1 ZINC000031813571 556406786 /nfs/dbraw/zinc/40/67/86/556406786.db2.gz YELMKJBYUUCMRM-HSZRJFAPSA-N 0 2 479.558 4.501 50 0 JJAALN COc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c2c1 ZINC000031813571 556406790 /nfs/dbraw/zinc/40/67/90/556406790.db2.gz YELMKJBYUUCMRM-HSZRJFAPSA-N 0 2 479.558 4.501 50 0 JJAALN COc1cccc2c([C@@H](C(=O)[O-])[N@@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c[nH]c21 ZINC000031816727 556407416 /nfs/dbraw/zinc/40/74/16/556407416.db2.gz MPDYHPRDFKSFHQ-QHCPKHFHSA-N 0 2 479.558 4.501 50 0 JJAALN COc1cccc2c([C@@H](C(=O)[O-])[N@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c[nH]c21 ZINC000031816727 556407421 /nfs/dbraw/zinc/40/74/21/556407421.db2.gz MPDYHPRDFKSFHQ-QHCPKHFHSA-N 0 2 479.558 4.501 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(OCC)cc2)cc1 ZINC000008595827 562944252 /nfs/dbraw/zinc/94/42/52/562944252.db2.gz IPKDRWNSVXFAHM-XMMPIXPASA-N 0 2 457.486 4.995 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008595792 562944268 /nfs/dbraw/zinc/94/42/68/562944268.db2.gz GEOPKSGLHGUJHX-XMMPIXPASA-N 0 2 473.485 4.613 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3ccccc3Cl)c(Sc3ccc(F)cc3)cc2n(C)c1=O ZINC000064580864 569620671 /nfs/dbraw/zinc/62/06/71/569620671.db2.gz QQYNRDIXADYEAY-UHFFFAOYSA-N 0 2 477.970 4.622 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)cc3C)s2)c1NC(=O)C1CC1 ZINC000033306624 569622515 /nfs/dbraw/zinc/62/25/15/569622515.db2.gz CISYREHBQIJXLO-JXMROGBWSA-N 0 2 457.577 4.981 50 0 JJAALN CC[C@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1C ZINC000064774552 569626694 /nfs/dbraw/zinc/62/66/94/569626694.db2.gz PIWMMAKELNDYSZ-FQEVSTJZSA-N 0 2 479.606 4.946 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774542 569626744 /nfs/dbraw/zinc/62/67/44/569626744.db2.gz SWBVZIYTTQLZSD-QGZVFWFLSA-N 0 2 479.606 4.864 50 0 JJAALN Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774627 569626838 /nfs/dbraw/zinc/62/68/38/569626838.db2.gz LDBJXWNVCBINFG-MRXNPFEDSA-N 0 2 465.579 4.575 50 0 JJAALN Cc1cccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1C ZINC000064774626 569626846 /nfs/dbraw/zinc/62/68/46/569626846.db2.gz MEXKGGBVAOKYLI-INIZCTEOSA-N 0 2 465.579 4.575 50 0 JJAALN Cc1cc(C)cc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1 ZINC000064774634 569626848 /nfs/dbraw/zinc/62/68/48/569626848.db2.gz NWERXTLVWIKBJR-INIZCTEOSA-N 0 2 465.579 4.575 50 0 JJAALN Cc1cccc(C)c1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774630 569626874 /nfs/dbraw/zinc/62/68/74/569626874.db2.gz VOLMVZGMXTZPFM-INIZCTEOSA-N 0 2 465.579 4.575 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3csc(C)n3)ccc2OC)cc1Cl ZINC000065060180 569655235 /nfs/dbraw/zinc/65/52/35/569655235.db2.gz LXLSIQDODOQVMD-UHFFFAOYSA-N 0 2 454.957 4.599 50 0 JJAALN CC(=O)c1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)cs2)cc1 ZINC000065117059 569667119 /nfs/dbraw/zinc/66/71/19/569667119.db2.gz BZHVODGLYZMNLA-UHFFFAOYSA-N 0 2 489.644 4.810 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377870 569685392 /nfs/dbraw/zinc/68/53/92/569685392.db2.gz WMKGWRNFFGDZDR-UHFFFAOYSA-N 0 2 471.970 4.594 50 0 JJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000035829489 569712982 /nfs/dbraw/zinc/71/29/82/569712982.db2.gz UKACTTBKRBFHFF-HAHDFKILSA-N 0 2 498.514 4.794 50 0 JJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000035829489 569712983 /nfs/dbraw/zinc/71/29/83/569712983.db2.gz UKACTTBKRBFHFF-HAHDFKILSA-N 0 2 498.514 4.794 50 0 JJAALN O=C1NC(=CC2C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829499 569713046 /nfs/dbraw/zinc/71/30/46/569713046.db2.gz ZAAYCRAJPBHJCA-HMAPJEAMSA-N 0 2 472.451 4.616 50 0 JJAALN O=C1NC(=Cc2c(=O)n(-c3ccc(F)cc3)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(F)c1 ZINC000035829499 569713048 /nfs/dbraw/zinc/71/30/48/569713048.db2.gz ZAAYCRAJPBHJCA-HMAPJEAMSA-N 0 2 472.451 4.616 50 0 JJAALN COC(=O)C[C@@H](c1cc(F)c(F)c(F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114349 569733507 /nfs/dbraw/zinc/73/35/07/569733507.db2.gz JPQJZYLGXKPNFX-INIZCTEOSA-N 0 2 470.399 4.984 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc(F)c(F)c(F)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096114350 569733540 /nfs/dbraw/zinc/73/35/40/569733540.db2.gz JPQJZYLGXKPNFX-MRXNPFEDSA-N 0 2 470.399 4.984 50 0 biogenic JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@H](c1ccc(F)c(F)c1F)CC(=O)O2 ZINC000096115710 569734602 /nfs/dbraw/zinc/73/46/02/569734602.db2.gz ZPIVVUOUQNSWHD-ZDUSSCGKSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN O=C1C[C@@H](c2ccc(F)c(F)c2F)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115710 569734603 /nfs/dbraw/zinc/73/46/03/569734603.db2.gz ZPIVVUOUQNSWHD-ZDUSSCGKSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115794 569734618 /nfs/dbraw/zinc/73/46/18/569734618.db2.gz GTIJQTVWEWDBJP-LJQANCHMSA-N 0 2 470.477 4.994 50 0 biogenic JJAALN COC(=O)C[C@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115794 569734620 /nfs/dbraw/zinc/73/46/20/569734620.db2.gz GTIJQTVWEWDBJP-LJQANCHMSA-N 0 2 470.477 4.994 50 0 biogenic JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 ZINC000096115774 569734710 /nfs/dbraw/zinc/73/47/10/569734710.db2.gz NQWRHWZFTFXGTK-ZDUSSCGKSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN O=C1C[C@@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115774 569734711 /nfs/dbraw/zinc/73/47/11/569734711.db2.gz NQWRHWZFTFXGTK-ZDUSSCGKSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116113 569735027 /nfs/dbraw/zinc/73/50/27/569735027.db2.gz LUQLLSCJYWMIQN-SFHVURJKSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116113 569735028 /nfs/dbraw/zinc/73/50/28/569735028.db2.gz LUQLLSCJYWMIQN-SFHVURJKSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc2nccnc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116232 569735296 /nfs/dbraw/zinc/73/52/96/569735296.db2.gz TUDJWSJQRDRQLI-KRWDZBQOSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000100085629 569752652 /nfs/dbraw/zinc/75/26/52/569752652.db2.gz VELMMPLIHZUTLH-UHFFFAOYSA-N 0 2 452.514 4.972 50 0 JJAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c1=O ZINC000101766559 569804712 /nfs/dbraw/zinc/80/47/12/569804712.db2.gz IEFHLSSJEJNVNK-OAQYLSRUSA-N 0 2 465.575 4.799 50 0 JJAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101766559 569804714 /nfs/dbraw/zinc/80/47/14/569804714.db2.gz IEFHLSSJEJNVNK-OAQYLSRUSA-N 0 2 465.575 4.799 50 0 JJAALN CCCCn1c(=O)[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c1=O ZINC000101766553 569804726 /nfs/dbraw/zinc/80/47/26/569804726.db2.gz IEFHLSSJEJNVNK-NRFANRHFSA-N 0 2 465.575 4.799 50 0 JJAALN CCCCn1c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3OCC)C2)c(=O)[nH]c1=O ZINC000101766553 569804728 /nfs/dbraw/zinc/80/47/28/569804728.db2.gz IEFHLSSJEJNVNK-NRFANRHFSA-N 0 2 465.575 4.799 50 0 JJAALN O=C(c1cc(Br)ccc1O)C1=CSc2nnc(-c3ccc(Cl)cc3)n2N=C1 ZINC000039932001 569812392 /nfs/dbraw/zinc/81/23/92/569812392.db2.gz WGCZROHNSGURBQ-UHFFFAOYSA-N 0 2 461.728 4.773 50 0 JJAALN O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000103177906 569833643 /nfs/dbraw/zinc/83/36/43/569833643.db2.gz DYFOYFYHPYACAC-FRQCXROJSA-N 0 2 470.856 4.765 50 0 JJAALN O=C1[C@@H]2C(=C(O)[C@@H]1c1ccccc1)C(=C(O)c1ccc(Br)cc1)N1N=Cc3ccccc3[C@H]21 ZINC000247797951 570069609 /nfs/dbraw/zinc/06/96/09/570069609.db2.gz DKCIDPGDSNGZMM-RMRNXIRCSA-N 0 2 499.364 4.573 50 0 JJAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC ZINC000248017208 570072853 /nfs/dbraw/zinc/07/28/53/570072853.db2.gz HWCFNAAYDFUGQA-GPOLMCQNSA-N 0 2 496.567 4.865 50 0 JJAALN O=C(C[C@H](c1ccco1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412915 570098072 /nfs/dbraw/zinc/09/80/72/570098072.db2.gz SLPZAOOLDLYCBX-GOSISDBHSA-N 0 2 459.498 4.999 50 0 JJAALN O=C(C[C@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412915 570098073 /nfs/dbraw/zinc/09/80/73/570098073.db2.gz SLPZAOOLDLYCBX-GOSISDBHSA-N 0 2 459.498 4.999 50 0 JJAALN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000001049404 194009499 /nfs/dbraw/zinc/00/94/99/194009499.db2.gz KGLKFODFCRJKFA-UHFFFAOYSA-N 0 2 482.583 4.758 50 0 JJAALN COC(=O)c1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000001106629 194025665 /nfs/dbraw/zinc/02/56/65/194025665.db2.gz SONSKLWOVFWLFJ-UHFFFAOYSA-N 0 2 468.922 4.614 50 0 JJAALN O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1ccc(Br)cc1 ZINC000001320582 194084032 /nfs/dbraw/zinc/08/40/32/194084032.db2.gz ADHZEYRSPGSRGW-HSZRJFAPSA-N 0 2 454.295 4.596 50 0 JJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1C ZINC000003283192 194263048 /nfs/dbraw/zinc/26/30/48/194263048.db2.gz PCIZMFIKRRGMII-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN Cc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1C ZINC000003453893 194329681 /nfs/dbraw/zinc/32/96/81/194329681.db2.gz KVGQOWSMMKCFCJ-UHFFFAOYSA-N 0 2 479.583 4.970 50 0 JJAALN Cc1ccc(C(=O)Nc2ccc(Br)cc2)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000003470782 194331364 /nfs/dbraw/zinc/33/13/64/194331364.db2.gz MWOACFOZGFNQDQ-UHFFFAOYSA-N 0 2 480.771 4.859 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4F)o3)cc2)nc(C)n1 ZINC000009883727 195012153 /nfs/dbraw/zinc/01/21/53/195012153.db2.gz GUFWHFGFDCYRNM-UHFFFAOYSA-N 0 2 466.494 4.546 50 0 JJAALN CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c(NS(=O)(=O)c2c(Cl)cccc2Cl)c1 ZINC000012631273 195063485 /nfs/dbraw/zinc/06/34/85/195063485.db2.gz DFUVMJKAOFEOHQ-UHFFFAOYSA-N 0 2 495.450 4.612 50 0 JJAALN CC(C)[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764173 195112550 /nfs/dbraw/zinc/11/25/50/195112550.db2.gz JTILDNTVCBKSKV-UPVQGACJSA-N 0 2 492.645 4.626 50 0 JJAALN CC(C)[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764173 195112553 /nfs/dbraw/zinc/11/25/53/195112553.db2.gz JTILDNTVCBKSKV-UPVQGACJSA-N 0 2 492.645 4.626 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764167 195112627 /nfs/dbraw/zinc/11/26/27/195112627.db2.gz JTILDNTVCBKSKV-LADGPHEKSA-N 0 2 492.645 4.626 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764167 195112630 /nfs/dbraw/zinc/11/26/30/195112630.db2.gz JTILDNTVCBKSKV-LADGPHEKSA-N 0 2 492.645 4.626 50 0 JJAALN O=C(C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020903823 195243852 /nfs/dbraw/zinc/24/38/52/195243852.db2.gz DQKBDHMTPDPWPY-CTNGQTDRSA-N 0 2 460.584 4.926 50 0 JJAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O ZINC000020903880 195243916 /nfs/dbraw/zinc/24/39/16/195243916.db2.gz XZYVWSCHZJUAFD-UGKGYDQZSA-N 0 2 490.610 4.935 50 0 JJAALN CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3ccc(Br)s3)ccc2s1 ZINC000033116472 519880323 /nfs/dbraw/zinc/88/03/23/519880323.db2.gz HMKYPZPZDADYGW-UHFFFAOYSA-N 0 2 460.400 4.660 50 0 JJAALN CCN(CC)C(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2C)cc1 ZINC000033277029 520547774 /nfs/dbraw/zinc/54/77/74/520547774.db2.gz KVMKFFMNFZBSBN-UHFFFAOYSA-N 0 2 498.555 4.801 50 0 JJAALN CCOc1ccc(-c2csc(C)n2)cc1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000065060234 520812903 /nfs/dbraw/zinc/81/29/03/520812903.db2.gz BKJKGAVEOZGWIR-UHFFFAOYSA-N 0 2 468.984 4.989 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000021882713 521203269 /nfs/dbraw/zinc/20/32/69/521203269.db2.gz YDUGFARZRQWRRT-CYBMUJFWSA-N 0 2 471.970 4.674 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000021882723 521203731 /nfs/dbraw/zinc/20/37/31/521203731.db2.gz LBBSLBUTEIHZHA-QGZVFWFLSA-N 0 2 479.606 4.946 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000021882737 521204606 /nfs/dbraw/zinc/20/46/06/521204606.db2.gz NACHACMQBXCIMX-CYBMUJFWSA-N 0 2 471.970 4.674 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2cc(F)ccc2F)[nH]c1=O ZINC000021882731 521204849 /nfs/dbraw/zinc/20/48/49/521204849.db2.gz VZDSITKQWGWVKW-SFHVURJKSA-N 0 2 487.532 4.689 50 0 JJAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010605 521546253 /nfs/dbraw/zinc/54/62/53/521546253.db2.gz KCQHKPAOABJHNT-UHFFFAOYSA-N 0 2 498.601 4.962 50 0 JJAALN CCc1cc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)n2nc(C)nc2n1 ZINC000033122370 523842540 /nfs/dbraw/zinc/84/25/40/523842540.db2.gz IZVCPMAEYPLHBG-UHFFFAOYSA-N 0 2 466.013 4.662 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)COc2cc(C)ccc2C)ccc1Cl ZINC000015913332 524640471 /nfs/dbraw/zinc/64/04/71/524640471.db2.gz NPBSQCABBCBYDI-UHFFFAOYSA-N 0 2 474.966 4.784 50 0 JJAALN COc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)c(OC)c1 ZINC000065010568 524683619 /nfs/dbraw/zinc/68/36/19/524683619.db2.gz YNBHRZUCLHLAGB-UHFFFAOYSA-N 0 2 486.590 4.802 50 0 JJAALN Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088824 524905425 /nfs/dbraw/zinc/90/54/25/524905425.db2.gz WLUCEAVUHRNXER-UHFFFAOYSA-N 0 2 465.984 4.703 50 0 JJAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3ccccc3C)[nH]c2=O)c1 ZINC000021882766 525246172 /nfs/dbraw/zinc/24/61/72/525246172.db2.gz FABPVZALGZBVJQ-UHFFFAOYSA-N 0 2 485.569 4.844 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=S)Nc3cccc(C(F)(F)F)c3)cc2)no1 ZINC000020356907 525286402 /nfs/dbraw/zinc/28/64/02/525286402.db2.gz XFKWALASJAIACM-UHFFFAOYSA-N 0 2 456.471 4.612 50 0 JJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NC2CCCCC2)cc1 ZINC000012252563 525634740 /nfs/dbraw/zinc/63/47/40/525634740.db2.gz AQKGSEQBTVEIKF-UHFFFAOYSA-N 0 2 469.632 4.759 50 0 JJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NC2CCCCC2)cc1 ZINC000012252563 525634754 /nfs/dbraw/zinc/63/47/54/525634754.db2.gz AQKGSEQBTVEIKF-UHFFFAOYSA-N 0 2 469.632 4.759 50 0 JJAALN Cc1ccc(C(=O)Nc2nc3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc3s2)cc1 ZINC000033116506 526230676 /nfs/dbraw/zinc/23/06/76/526230676.db2.gz XDKDBHZNOKFUFH-UHFFFAOYSA-N 0 2 459.499 4.936 50 0 JJAALN O=C(c1cnn(C(=S)NC2CCCCC2)c1)c1cc(Cl)cc(CSc2ncccn2)c1O ZINC000015912080 526889245 /nfs/dbraw/zinc/88/92/45/526889245.db2.gz HHYSOMMCCJLKAJ-UHFFFAOYSA-N 0 2 488.038 4.611 50 0 JJAALN O=C(COc1ccc(Cl)cc1Cl)Nc1ccccc1NS(=O)(=O)c1cccs1 ZINC000006147117 526955765 /nfs/dbraw/zinc/95/57/65/526955765.db2.gz GGJANEQCSWAHCF-UHFFFAOYSA-N 0 2 457.360 4.873 50 0 JJAALN O=C(NC1CCCCC1)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115552 527512508 /nfs/dbraw/zinc/51/25/08/527512508.db2.gz APSNFHQTTZVOMS-UHFFFAOYSA-N 0 2 483.453 4.792 50 0 JJAALN COc1ccc(C(=O)N2NC(C)=C[C@@]2(O)C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 ZINC000000652898 553733677 /nfs/dbraw/zinc/73/36/77/553733677.db2.gz QTSHPBRIGGJKEN-HXUWFJFHSA-N 0 2 456.848 4.709 50 0 JJAALN O=C(Nc1ccc(Br)cc1)c1cc(S(=O)(=O)Nc2ccccn2)ccc1Cl ZINC000000754812 553777488 /nfs/dbraw/zinc/77/74/88/553777488.db2.gz KXXPAYWYCSAJJE-UHFFFAOYSA-N 0 2 466.744 4.551 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1Oc1ccccc1 ZINC000000947652 553879683 /nfs/dbraw/zinc/87/96/83/553879683.db2.gz IFJJJORZZKLWOD-UHFFFAOYSA-N 0 2 451.529 4.989 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2C)cc1OC ZINC000002418425 554196824 /nfs/dbraw/zinc/19/68/24/554196824.db2.gz VQFOPBSKYMUDCV-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN CCCCOCCCNC(=O)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000002643969 554262100 /nfs/dbraw/zinc/26/21/00/554262100.db2.gz HOFWNGKRDDAEOR-UHFFFAOYSA-N 0 2 465.424 4.792 50 0 JJAALN Cc1nn([C@H](C)c2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c(C)c1Br ZINC000002731105 554315162 /nfs/dbraw/zinc/31/51/62/554315162.db2.gz HYHIEBKLCHUWFB-CQSZACIVSA-N 0 2 458.389 4.712 50 0 JJAALN Cc1nn(CCc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)cc1Br ZINC000002731050 554315240 /nfs/dbraw/zinc/31/52/40/554315240.db2.gz ARZNTZRBBCDZDL-UHFFFAOYSA-N 0 2 496.797 4.829 50 0 JJAALN Cc1cc(C)n(Cc2ccc(C(=O)Nn3c(C)nc4sc5c(c4c3=O)CC[C@@H](C(C)(C)C)C5)o2)n1 ZINC000002778334 554340833 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Cc1ccc(N2C[C@H](c3nc(-c4ccc(NS(=O)(=O)c5cccs5)cc4)no3)CC2=O)cc1C ZINC000065319131 569673767 /nfs/dbraw/zinc/67/37/67/569673767.db2.gz RWIWWYHURWWVGT-GOSISDBHSA-N 0 2 494.598 4.736 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000035377958 569685687 /nfs/dbraw/zinc/68/56/87/569685687.db2.gz YCHYCWUQAMFAQU-KRWDZBQOSA-N 0 2 471.970 4.756 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000035377950 569685700 /nfs/dbraw/zinc/68/57/00/569685700.db2.gz TVZSIKBPIKZCKP-KRWDZBQOSA-N 0 2 471.970 4.756 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)[nH]c1=O ZINC000035378032 569685798 /nfs/dbraw/zinc/68/57/98/569685798.db2.gz SGYHZKJIEGYNML-UHFFFAOYSA-N 0 2 478.361 4.630 50 0 JJAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)c1 ZINC000035829491 569713106 /nfs/dbraw/zinc/71/31/06/569713106.db2.gz YZYHNYKPGYFQNC-IWIPYMOSSA-N 0 2 498.514 4.794 50 0 JJAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3cccc(F)c3)C2=O)c1 ZINC000035829491 569713107 /nfs/dbraw/zinc/71/31/07/569713107.db2.gz YZYHNYKPGYFQNC-IWIPYMOSSA-N 0 2 498.514 4.794 50 0 JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096115578 569734434 /nfs/dbraw/zinc/73/44/34/569734434.db2.gz PTEFYTIPESPDIH-CQSZACIVSA-N 0 2 450.830 4.671 50 0 biogenic JJAALN O=C1C[C@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115578 569734435 /nfs/dbraw/zinc/73/44/35/569734435.db2.gz PTEFYTIPESPDIH-CQSZACIVSA-N 0 2 450.830 4.671 50 0 biogenic JJAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1OC ZINC000096115791 569734733 /nfs/dbraw/zinc/73/47/33/569734733.db2.gz VGQNUUIPHYIDSU-INIZCTEOSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc2nccnc2c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116233 569735303 /nfs/dbraw/zinc/73/53/03/569735303.db2.gz TUDJWSJQRDRQLI-QGZVFWFLSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000100958069 569777856 /nfs/dbraw/zinc/77/78/56/569777856.db2.gz LIHSAWGPEYQXCL-RUZDIDTESA-N 0 2 452.514 4.560 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccccc1 ZINC000101006087 569778927 /nfs/dbraw/zinc/77/89/27/569778927.db2.gz KMBVVBWICBOMHY-NRFANRHFSA-N 0 2 481.940 4.927 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101018164 569779615 /nfs/dbraw/zinc/77/96/15/569779615.db2.gz NIOCZZPEPMNWSU-NRFANRHFSA-N 0 2 463.950 4.788 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)cc1 ZINC000101019402 569779695 /nfs/dbraw/zinc/77/96/95/569779695.db2.gz GYCZHUOMKZTYPD-OAQYLSRUSA-N 0 2 463.950 4.788 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@@H](c2ccc(F)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101020536 569779715 /nfs/dbraw/zinc/77/97/15/569779715.db2.gz PMDCLUOGPSSSMK-JOCHJYFZSA-N 0 2 461.522 4.582 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101494946 569800189 /nfs/dbraw/zinc/80/01/89/569800189.db2.gz HLLPKGSXVQFOJF-IBGZPJMESA-N 0 2 469.588 4.534 50 0 JJAALN CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000137138307 569864846 /nfs/dbraw/zinc/86/48/46/569864846.db2.gz RRFOHOMVXGJIOU-UHFFFAOYSA-N 0 2 480.568 4.840 50 0 JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000245324915 570064131 /nfs/dbraw/zinc/06/41/31/570064131.db2.gz CITQZOIPEFZMOC-GPOLMCQNSA-N 0 2 466.541 4.857 50 0 JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000248042758 570073301 /nfs/dbraw/zinc/07/33/01/570073301.db2.gz PHPRPPDWYSYAQY-UQWUFBTJSA-N 0 2 496.567 4.865 50 0 JJAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1O ZINC000253414660 570098645 /nfs/dbraw/zinc/09/86/45/570098645.db2.gz YCZZFMHHDJOBOZ-OAHLLOKOSA-N 0 2 494.883 4.983 50 0 JJAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2 ZINC000253414815 570098651 /nfs/dbraw/zinc/09/86/51/570098651.db2.gz YSCUQLFHUXTMCU-HNNXBMFYSA-N 0 2 492.867 4.997 50 0 JJAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@@H]4c2ccc(O)c(Cl)c2)cc1OC ZINC000263585760 570171333 /nfs/dbraw/zinc/17/13/33/570171333.db2.gz MDQAVLNSRPXICA-CQSZACIVSA-N 0 2 494.883 4.983 50 0 JJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@@H](c3ccc(O)c(Cl)c3)CC(=O)O4)c2=O)cc1OC ZINC000263585760 570171334 /nfs/dbraw/zinc/17/13/34/570171334.db2.gz MDQAVLNSRPXICA-CQSZACIVSA-N 0 2 494.883 4.983 50 0 JJAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001145310 194047248 /nfs/dbraw/zinc/04/72/48/194047248.db2.gz LAQHXBQXJIOLKK-UHFFFAOYSA-N 0 2 461.547 4.695 50 0 JJAALN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1cccc(Br)c1 ZINC000001320560 194084041 /nfs/dbraw/zinc/08/40/41/194084041.db2.gz RUZLGXIYFAHHLJ-HSZRJFAPSA-N 0 2 454.295 4.596 50 0 JJAALN CCN(CC)C(=O)c1ccccc1-c1ccccc1C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O ZINC000001321995 194085235 /nfs/dbraw/zinc/08/52/35/194085235.db2.gz UXYZDUFTWVQJLN-UHFFFAOYSA-N 0 2 482.584 4.886 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 ZINC000001773545 194137523 /nfs/dbraw/zinc/13/75/23/194137523.db2.gz LXOKDCXEQJEUDI-UHFFFAOYSA-N 0 2 496.633 4.989 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1NCCc1ccccc1)c1ccc(Br)cc1 ZINC000001786871 194140058 /nfs/dbraw/zinc/14/00/58/194140058.db2.gz LSVVPRDFUMJXJZ-UHFFFAOYSA-N 0 2 483.391 4.848 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1NC1CCCCC1)c1ccc(Br)cc1 ZINC000001786885 194140212 /nfs/dbraw/zinc/14/02/12/194140212.db2.gz IWJHRBGGDXBYPI-UHFFFAOYSA-N 0 2 461.385 4.938 50 0 JJAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(Cl)sc3Cl)cc2)s1 ZINC000001769225 194135852 /nfs/dbraw/zinc/13/58/52/194135852.db2.gz HIAXXRGCKNBLFR-UHFFFAOYSA-N 0 2 463.393 4.522 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1ccc(Cl)cc1 ZINC000003169353 194233306 /nfs/dbraw/zinc/23/33/06/194233306.db2.gz GCSOBEMCAFWNFC-UHFFFAOYSA-N 0 2 454.895 4.556 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCc2ccccc2C1)c1ccc(Br)cc1 ZINC000003222196 194242887 /nfs/dbraw/zinc/24/28/87/194242887.db2.gz UJGCQLWZGHOVSH-UHFFFAOYSA-N 0 2 495.402 4.756 50 0 JJAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccc(C)cc1 ZINC000003642644 194347455 /nfs/dbraw/zinc/34/74/55/194347455.db2.gz VSVHGFDNWLSQST-LPHOPBHVSA-N 0 2 452.370 4.523 50 0 JJAALN CCOc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1C ZINC000003642624 194347539 /nfs/dbraw/zinc/34/75/39/194347539.db2.gz MKHFUVFCQDZCDM-LPHOPBHVSA-N 0 2 452.370 4.523 50 0 JJAALN O=C(Nc1ccc2c(c1)OCCO2)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000009885456 195014608 /nfs/dbraw/zinc/01/46/08/195014608.db2.gz UDWQIMWOYBQJIY-UHFFFAOYSA-N 0 2 485.370 4.879 50 0 JJAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1)c1cccs1 ZINC000009958172 195037535 /nfs/dbraw/zinc/03/75/35/195037535.db2.gz ZMRIQJXWKCWBRH-UHFFFAOYSA-N 0 2 463.389 4.657 50 0 JJAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3cccs3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020903876 195243810 /nfs/dbraw/zinc/24/38/10/195243810.db2.gz XZYVWSCHZJUAFD-KNQAVFIVSA-N 0 2 490.610 4.935 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)s1 ZINC000033303160 519702353 /nfs/dbraw/zinc/70/23/53/519702353.db2.gz ZVBCDSYEPUYAEY-SOFGYWHQSA-N 0 2 471.482 4.993 50 0 JJAALN CC(=O)Nc1cc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)ccc1C ZINC000033122877 519702985 /nfs/dbraw/zinc/70/29/85/519702985.db2.gz BBALJZFHZDCSNN-UHFFFAOYSA-N 0 2 454.533 4.533 50 0 JJAALN CCCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000002293561 520333762 /nfs/dbraw/zinc/33/37/62/520333762.db2.gz GDXJHWSKWRGQKA-UHFFFAOYSA-N 0 2 484.553 4.891 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000021882726 521202272 /nfs/dbraw/zinc/20/22/72/521202272.db2.gz QOQJEUJKLNFXEA-INIZCTEOSA-N 0 2 465.579 4.637 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)[nH]c1=O ZINC000021882750 521202995 /nfs/dbraw/zinc/20/29/95/521202995.db2.gz ARBZCUOEOXGRMW-UHFFFAOYSA-N 0 2 471.970 4.594 50 0 JJAALN CCOC(=O)c1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010460 521546614 /nfs/dbraw/zinc/54/66/14/521546614.db2.gz BQTDKEQIIXHNBB-UHFFFAOYSA-N 0 2 484.574 4.572 50 0 JJAALN COC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010718 522130516 /nfs/dbraw/zinc/13/05/16/522130516.db2.gz QSJJKKMMKAOLAC-UHFFFAOYSA-N 0 2 484.574 4.572 50 0 JJAALN COC(=O)c1sccc1S(=O)(=O)Nc1ccccc1Sc1ncnc2c(C)csc21 ZINC000008626502 522452615 /nfs/dbraw/zinc/45/26/15/522452615.db2.gz CUXDHVBWOSQVNP-UHFFFAOYSA-N 0 2 477.614 4.800 50 0 JJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2C)cc(OC)c1 ZINC000016956611 522769508 /nfs/dbraw/zinc/76/95/08/522769508.db2.gz SZHMSVWGMYZFSV-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 ZINC000021882650 523086717 /nfs/dbraw/zinc/08/67/17/523086717.db2.gz OLSKAZDTAHKIFI-GOSISDBHSA-N 0 2 471.970 4.674 50 0 JJAALN CCc1c(C)nc2ncnn2c1Sc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000033122298 523714245 /nfs/dbraw/zinc/71/42/45/523714245.db2.gz CHJMWGLJZRJEIY-UHFFFAOYSA-N 0 2 466.013 4.662 50 0 JJAALN C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000008872565 524118419 /nfs/dbraw/zinc/11/84/19/524118419.db2.gz VDKCPPMVEVLKAI-OAHLLOKOSA-N 0 2 453.589 4.530 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccccc4)cs3)n(C)c2C)c1 ZINC000065008677 524869635 /nfs/dbraw/zinc/86/96/35/524869635.db2.gz SZYFBEKRBYEJRS-UHFFFAOYSA-N 0 2 469.588 4.942 50 0 JJAALN O=S(=O)(Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1)c1cccs1 ZINC000016127862 527252922 /nfs/dbraw/zinc/25/29/22/527252922.db2.gz FWAUPGPDWVJRFE-UHFFFAOYSA-N 0 2 476.573 4.664 50 0 JJAALN COc1ccc(C(=O)N2NC(C)=C[C@]2(O)C(F)(F)F)cc1COc1ccc(Cl)c(C)c1 ZINC000000652896 553733639 /nfs/dbraw/zinc/73/36/39/553733639.db2.gz 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CCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063475 569656713 /nfs/dbraw/zinc/65/67/13/569656713.db2.gz YWVSQLWURODTOS-UHFFFAOYSA-N 0 2 451.957 4.529 50 0 JJAALN O=C(CCc1nnc(-c2cccc(OCC3CCC3)c2)[nH]c1=O)NCc1cccc(C(F)(F)F)c1 ZINC000034765756 569658486 /nfs/dbraw/zinc/65/84/86/569658486.db2.gz OVUKHIPIXNNLAS-UHFFFAOYSA-N 0 2 486.494 4.691 50 0 JJAALN COc1cc(-c2nnc(CCC(=O)N3CCC(C)CC3)c(=O)[nH]2)ccc1OCc1ccccc1Cl ZINC000034766854 569658553 /nfs/dbraw/zinc/65/85/53/569658553.db2.gz MSUHUEOBOFLYEL-UHFFFAOYSA-N 0 2 496.995 4.676 50 0 JJAALN COc1cc(-c2nnc(CCC(=O)NCCC(C)C)c(=O)[nH]2)ccc1OCc1cccc(Cl)c1 ZINC000034766498 569658575 /nfs/dbraw/zinc/65/85/75/569658575.db2.gz ZKPKUIIOFSPAGR-UHFFFAOYSA-N 0 2 484.984 4.580 50 0 JJAALN O=S(=O)(Nc1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1ccc(Cl)s1 ZINC000065096403 569660916 /nfs/dbraw/zinc/66/09/16/569660916.db2.gz LZQHNBNOCZEMLC-UHFFFAOYSA-N 0 2 457.924 4.586 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(Cl)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116854 569666662 /nfs/dbraw/zinc/66/66/62/569666662.db2.gz XDJQYZKIFORMGL-UHFFFAOYSA-N 0 2 468.025 4.870 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)c(C)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116952 569666818 /nfs/dbraw/zinc/66/68/18/569666818.db2.gz RACUNOSUPNZPQY-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117153 569666983 /nfs/dbraw/zinc/66/69/83/569666983.db2.gz KTSJUBJGUYHBRV-UHFFFAOYSA-N 0 2 461.634 4.915 50 0 JJAALN CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C(c2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C1=O ZINC000034915872 569671980 /nfs/dbraw/zinc/67/19/80/569671980.db2.gz XNUOHNMESIMEQT-RUZDIDTESA-N 0 2 474.520 4.924 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377988 569685587 /nfs/dbraw/zinc/68/55/87/569685587.db2.gz HEPJZOOCFPMVQN-ZDUSSCGKSA-N 0 2 471.970 4.674 50 0 JJAALN CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)ccc21 ZINC000035569253 569704948 /nfs/dbraw/zinc/70/49/48/569704948.db2.gz ADTTWUFQVCWSED-QTEQDKRBSA-N 0 2 487.503 4.980 50 0 JJAALN COc1cc(OC)c([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC ZINC000096114047 569733118 /nfs/dbraw/zinc/73/31/18/569733118.db2.gz PAFDTEPYORNILQ-INIZCTEOSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc2cc(C)ccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096221583 569739156 /nfs/dbraw/zinc/73/91/56/569739156.db2.gz XKJUFEIBFNNELP-HXUWFJFHSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1O ZINC000100589816 569765410 /nfs/dbraw/zinc/76/54/10/569765410.db2.gz ASBGHHLZRUNYFK-UHFFFAOYSA-N 0 2 482.540 4.980 50 0 JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100889127 569774345 /nfs/dbraw/zinc/77/43/45/569774345.db2.gz CITQZOIPEFZMOC-JWQCQUIFSA-N 0 2 466.541 4.857 50 0 JJAALN Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@H]3C(=O)N(c4cccc(Cl)c4C)C(O)=C32)cc1 ZINC000100893403 569774478 /nfs/dbraw/zinc/77/44/78/569774478.db2.gz QKUJSRDZUJTHIE-FYYLOGMGSA-N 0 2 457.917 4.574 50 0 JJAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495663 569800769 /nfs/dbraw/zinc/80/07/69/569800769.db2.gz QIXZGPJFQBESRB-GOSISDBHSA-N 0 2 485.587 4.532 50 0 JJAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495663 569800770 /nfs/dbraw/zinc/80/07/70/569800770.db2.gz QIXZGPJFQBESRB-GOSISDBHSA-N 0 2 485.587 4.532 50 0 JJAALN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@H]3c3cccc4ccccc43)cc2[nH]c1=S ZINC000102129229 569809898 /nfs/dbraw/zinc/80/98/98/569809898.db2.gz BBQSFBVJYSVZAK-DEOSSOPVSA-N 0 2 473.598 4.852 50 0 JJAALN COc1ccc(C(C)(C)C)cc1NC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O ZINC000102655780 569815354 /nfs/dbraw/zinc/81/53/54/569815354.db2.gz OUZVJQSBZGPVBW-UHFFFAOYSA-N 0 2 463.559 4.885 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000248010951 570072644 /nfs/dbraw/zinc/07/26/44/570072644.db2.gz GBZGXSKVSWYPQR-LNWKWYTESA-N 0 2 452.514 4.554 50 0 JJAALN COc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000248177559 570075975 /nfs/dbraw/zinc/07/59/75/570075975.db2.gz BFJPOPCBDWTLNQ-GPOLMCQNSA-N 0 2 466.541 4.857 50 0 JJAALN CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C(O)c3cccs3)ccc21 ZINC000249680041 570078556 /nfs/dbraw/zinc/07/85/56/570078556.db2.gz ADTTWUFQVCWSED-ZRCGQRJVSA-N 0 2 487.503 4.980 50 0 JJAALN O=C(C[C@@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408254 570097403 /nfs/dbraw/zinc/09/74/03/570097403.db2.gz KOCVIUIJJJYIAH-FQEVSTJZSA-N 0 2 470.525 4.801 50 0 JJAALN O=C(C[C@@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408254 570097404 /nfs/dbraw/zinc/09/74/04/570097404.db2.gz KOCVIUIJJJYIAH-FQEVSTJZSA-N 0 2 470.525 4.801 50 0 JJAALN O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412680 570097918 /nfs/dbraw/zinc/09/79/18/570097918.db2.gz RSEMBESAIMMONN-OAHLLOKOSA-N 0 2 462.841 4.989 50 0 JJAALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1O ZINC000253414614 570098444 /nfs/dbraw/zinc/09/84/44/570098444.db2.gz XZEXDJKODCJEDI-HNNXBMFYSA-N 0 2 464.857 4.974 50 0 JJAALN O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cc(Cl)sc1Cl ZINC000001030492 194005823 /nfs/dbraw/zinc/00/58/23/194005823.db2.gz FNPMFWKHAGENRY-UHFFFAOYSA-N 0 2 461.314 4.711 50 0 JJAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(Br)cc1 ZINC000001320557 194084086 /nfs/dbraw/zinc/08/40/86/194084086.db2.gz NSMFOJFRBUQATC-QHCPKHFHSA-N 0 2 454.295 4.596 50 0 JJAALN COc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000003150579 194232567 /nfs/dbraw/zinc/23/25/67/194232567.db2.gz AMFXERSTLIUCCZ-UHFFFAOYSA-N 0 2 485.363 4.945 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)ccc1Cl ZINC000003234348 194246580 /nfs/dbraw/zinc/24/65/80/194246580.db2.gz YJJYEBIGAHUGQB-UHFFFAOYSA-N 0 2 496.976 4.896 50 0 JJAALN Cc1noc(C)c1CSc1nc2ccccc2nc1NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003503745 194333779 /nfs/dbraw/zinc/33/37/79/194333779.db2.gz MLASQECPPSXFLM-UHFFFAOYSA-N 0 2 460.968 4.981 50 0 JJAALN O=C(Nc1ccc(Cl)cc1)c1cc(I)cc(I)c1O ZINC000004014104 194369522 /nfs/dbraw/zinc/36/95/22/194369522.db2.gz RIDKPYWFXYZRSJ-UHFFFAOYSA-N 0 2 499.473 4.507 50 0 JJAALN CCOc1ccc2nc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)sc2c1 ZINC000004732554 194394028 /nfs/dbraw/zinc/39/40/28/194394028.db2.gz BZTYXTRAYOANMC-UHFFFAOYSA-N 0 2 459.574 4.810 50 0 JJAALN COc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 ZINC000009255074 194639275 /nfs/dbraw/zinc/63/92/75/194639275.db2.gz SFJDWGLHSNMAMO-UHFFFAOYSA-N 0 2 480.571 4.549 50 0 JJAALN COC(=O)c1c(=O)c2ccc(Cl)cc2[nH]c1SCC(=O)Nc1ccc(OC)c(Cl)c1 ZINC000009941608 195029525 /nfs/dbraw/zinc/02/95/25/195029525.db2.gz NTBAJBSDCATXQU-UHFFFAOYSA-N 0 2 467.330 4.773 50 0 JJAALN O=C(C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O)Nc1ccccc1 ZINC000020903829 195243769 /nfs/dbraw/zinc/24/37/69/195243769.db2.gz DQKBDHMTPDPWPY-PZJWPPBQSA-N 0 2 460.584 4.926 50 0 JJAALN CC(=O)c1cccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010657 518446523 /nfs/dbraw/zinc/44/65/23/518446523.db2.gz KSVIJIJRZYLEDY-UHFFFAOYSA-N 0 2 468.575 4.988 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)s1 ZINC000033306457 519702236 /nfs/dbraw/zinc/70/22/36/519702236.db2.gz MJKFKXVDKGPABM-QPJJXVBHSA-N 0 2 455.920 4.767 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000021882665 519713176 /nfs/dbraw/zinc/71/31/76/519713176.db2.gz CEYNTWJQIZTDPN-INIZCTEOSA-N 0 2 465.579 4.556 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000021882712 521204450 /nfs/dbraw/zinc/20/44/50/521204450.db2.gz YDUGFARZRQWRRT-ZDUSSCGKSA-N 0 2 471.970 4.674 50 0 JJAALN CCc1cccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)c1 ZINC000033306645 521772490 /nfs/dbraw/zinc/77/24/90/521772490.db2.gz DQZAXJXQITYHBW-PKNBQFBNSA-N 0 2 457.577 4.927 50 0 JJAALN COC(=O)c1cc2nc(Cc3ccccc3)oc2c(NS(=O)(=O)c2cc(C)sc2C)c1 ZINC000012445320 521924030 /nfs/dbraw/zinc/92/40/30/521924030.db2.gz PTIRMUCRYFDVCJ-UHFFFAOYSA-N 0 2 456.545 4.684 50 0 JJAALN COC(=O)c1ccc(CSc2nnc(-c3cc(C)ccc3NC(=O)c3ccccc3)c(=O)[nH]2)cc1 ZINC000021882757 522051242 /nfs/dbraw/zinc/05/12/42/522051242.db2.gz ZFLAIMNNGUOPKH-UHFFFAOYSA-N 0 2 486.553 4.884 50 0 JJAALN COC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065011024 522130258 /nfs/dbraw/zinc/13/02/58/522130258.db2.gz CTEQZWZNCXGACU-UHFFFAOYSA-N 0 2 498.601 4.962 50 0 JJAALN CC[C@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(Cl)c1 ZINC000021882651 522926427 /nfs/dbraw/zinc/92/64/27/522926427.db2.gz OLSKAZDTAHKIFI-SFHVURJKSA-N 0 2 471.970 4.674 50 0 JJAALN COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)Nc1ccccc1OC(F)(F)F ZINC000033171431 523154792 /nfs/dbraw/zinc/15/47/92/523154792.db2.gz VSHLFWMGSGKMPN-UHFFFAOYSA-N 0 2 492.479 4.721 50 0 JJAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C ZINC000033299314 524245278 /nfs/dbraw/zinc/24/52/78/524245278.db2.gz BLKLGVKVQFHREM-UHFFFAOYSA-N 0 2 451.879 4.928 50 0 JJAALN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)n[nH]2)sc1C ZINC000033299314 524245288 /nfs/dbraw/zinc/24/52/88/524245288.db2.gz BLKLGVKVQFHREM-UHFFFAOYSA-N 0 2 451.879 4.928 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCCC3)c(C)c2cc(C)c1C ZINC000065010722 524641106 /nfs/dbraw/zinc/64/11/06/524641106.db2.gz XPGYDPCFVJMENX-UHFFFAOYSA-N 0 2 456.564 4.794 50 0 JJAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)c(OC)c1 ZINC000046141250 524686974 /nfs/dbraw/zinc/68/69/74/524686974.db2.gz LIIAXQHBFVGMHX-UHFFFAOYSA-N 0 2 457.533 4.592 50 0 JJAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)c(OC)c1 ZINC000046141361 524687120 /nfs/dbraw/zinc/68/71/20/524687120.db2.gz IQIQCDMPLZYCSH-UHFFFAOYSA-N 0 2 475.523 4.731 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)c1 ZINC000033299357 524869881 /nfs/dbraw/zinc/86/98/81/524869881.db2.gz FUWPFEVLMNOQCO-UHFFFAOYSA-N 0 2 462.471 4.857 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)nc(C)n1 ZINC000006102129 525286990 /nfs/dbraw/zinc/28/69/90/525286990.db2.gz YIOQDHREZSVXNY-ONNFQVAWSA-N 0 2 477.373 4.853 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(F)c(F)c3)s2)c1NC(=O)C1CC1 ZINC000033306658 526460436 /nfs/dbraw/zinc/46/04/36/526460436.db2.gz PZAMUXZNXRMVQQ-VMPITWQZSA-N 0 2 465.503 4.642 50 0 JJAALN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1 ZINC000016733721 527258412 /nfs/dbraw/zinc/25/84/12/527258412.db2.gz QSRNDOQRJHBMKX-UHFFFAOYSA-N 0 2 498.822 4.705 50 0 JJAALN O=C(NC(=S)Nc1ccccc1NS(=O)(=O)c1cccs1)c1ccc(Cl)cc1Cl ZINC000006147098 527462580 /nfs/dbraw/zinc/46/25/80/527462580.db2.gz QNWGBMBBWOKNBJ-UHFFFAOYSA-N 0 2 486.427 4.983 50 0 JJAALN CSc1nnc2c(n1)O[C@@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000000822098 553786706 /nfs/dbraw/zinc/78/67/06/553786706.db2.gz ULTNWGABTGMDHB-HNNXBMFYSA-N 0 2 496.184 4.994 50 0 JJAALN CSc1nnc2c(n1)O[C@@H](c1c(C)[nH]n(-c3ccccc3)c1=O)Nc1ccc(Br)cc1-2 ZINC000001168881 553921865 /nfs/dbraw/zinc/92/18/65/553921865.db2.gz AWFAFBONCFUMSV-SFHVURJKSA-N 0 2 497.378 4.726 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)c(OC)c1 ZINC000002235208 554107219 /nfs/dbraw/zinc/10/72/19/554107219.db2.gz APSJYJLCNXUMOE-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN CCCCCCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(F)cc4)CC3)cc21 ZINC000002271587 554127231 /nfs/dbraw/zinc/12/72/31/554127231.db2.gz AVTQJMPHBCCFGO-UHFFFAOYSA-N 0 2 469.532 4.885 50 0 JJAALN CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000002502300 554229587 /nfs/dbraw/zinc/22/95/87/554229587.db2.gz CBUSBVFJXNLUOS-UHFFFAOYSA-N 0 2 475.595 4.787 50 0 JJAALN Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)c(C)c1Br ZINC000002731258 554315532 /nfs/dbraw/zinc/31/55/32/554315532.db2.gz KVFIPNZREBXLHY-UHFFFAOYSA-N 0 2 478.807 4.804 50 0 JJAALN Cc1nn(CCc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1Br ZINC000002732200 554316437 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CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2C)[nH]c1=O ZINC000064774537 569626490 /nfs/dbraw/zinc/62/64/90/569626490.db2.gz XUNXPKMYZZGBGE-INIZCTEOSA-N 0 2 465.579 4.556 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774592 569626700 /nfs/dbraw/zinc/62/67/00/569626700.db2.gz XNNKQPFOWSWXDL-GFCCVEGCSA-N 0 2 489.960 4.751 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774539 569626762 /nfs/dbraw/zinc/62/67/62/569626762.db2.gz YKYMHDGZKWVKFY-INIZCTEOSA-N 0 2 465.579 4.556 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774929 569627222 /nfs/dbraw/zinc/62/72/22/569627222.db2.gz OUCIRVRIYKVMEA-MRXNPFEDSA-N 0 2 465.579 4.637 50 0 JJAALN CC[C@@H](C)NC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063469 569656565 /nfs/dbraw/zinc/65/65/65/569656565.db2.gz PTQPMXHPRUNPRG-CYBMUJFWSA-N 0 2 465.984 4.918 50 0 JJAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)N[C@@H](C)c4ccccc4)c(=O)[nH]3)cc2)c1 ZINC000034763190 569658114 /nfs/dbraw/zinc/65/81/14/569658114.db2.gz DJMCNQFVJCMDLK-IBGZPJMESA-N 0 2 484.556 4.642 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3C)c2)sc1C(=O)N1CCCC1 ZINC000065117014 569666887 /nfs/dbraw/zinc/66/68/87/569666887.db2.gz DQDJAZJTYAKYFY-UHFFFAOYSA-N 0 2 465.597 4.664 50 0 JJAALN CCc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc1 ZINC000065116883 569666893 /nfs/dbraw/zinc/66/68/93/569666893.db2.gz ZLVDVKYIAIQNAA-UHFFFAOYSA-N 0 2 461.634 4.779 50 0 JJAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000035377884 569685362 /nfs/dbraw/zinc/68/53/62/569685362.db2.gz AMMNUTZFKMWHKF-SFHVURJKSA-N 0 2 471.970 4.674 50 0 JJAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3ccc(F)cc3)[nH]c2=O)c1 ZINC000035377871 569685388 /nfs/dbraw/zinc/68/53/88/569685388.db2.gz KIXJEHPKDMCVFY-UHFFFAOYSA-N 0 2 489.532 4.675 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000035378013 569685741 /nfs/dbraw/zinc/68/57/41/569685741.db2.gz OLXFXQMDXBQBNH-LJQANCHMSA-N 0 2 465.579 4.719 50 0 JJAALN Cc1cc(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)ccc1Br ZINC000035557221 569703274 /nfs/dbraw/zinc/70/32/74/569703274.db2.gz IMQOBAGIPSHMIX-UHFFFAOYSA-N 0 2 454.371 4.937 50 0 JJAALN Cc1cccc(N2N=C(c3ccccc3)C(C=C3NC(=O)N(Cc4cccc(C#N)c4)C3=O)C2=O)c1C ZINC000035829540 569713018 /nfs/dbraw/zinc/71/30/18/569713018.db2.gz RODAXLBABQRFCS-IWIPYMOSSA-N 0 2 489.535 4.826 50 0 JJAALN Cc1cccc(-n2[nH]c(-c3ccccc3)c(C=C3NC(=O)N(Cc4cccc(C#N)c4)C3=O)c2=O)c1C ZINC000035829540 569713019 /nfs/dbraw/zinc/71/30/19/569713019.db2.gz RODAXLBABQRFCS-IWIPYMOSSA-N 0 2 489.535 4.826 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000089464446 569718406 /nfs/dbraw/zinc/71/84/06/569718406.db2.gz GUPSZVXWGDQXCZ-UHFFFAOYSA-N 0 2 498.992 4.756 50 0 JJAALN O=c1cc(-c2ccccc2)oc2c1c(O)cc1c2[C@@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096114296 569733486 /nfs/dbraw/zinc/73/34/86/569733486.db2.gz IEOGBPONBHGDBB-MRXNPFEDSA-N 0 2 452.418 4.713 50 0 biogenic JJAALN COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114784 569733822 /nfs/dbraw/zinc/73/38/22/569733822.db2.gz RTUKPBVDKUGVKY-KRWDZBQOSA-N 0 2 484.460 4.673 50 0 biogenic JJAALN COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114784 569733823 /nfs/dbraw/zinc/73/38/23/569733823.db2.gz RTUKPBVDKUGVKY-KRWDZBQOSA-N 0 2 484.460 4.673 50 0 biogenic JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@H](c1ccc(O)c(Cl)c1)CC(=O)O2 ZINC000096115577 569734431 /nfs/dbraw/zinc/73/44/31/569734431.db2.gz PTEFYTIPESPDIH-AWEZNQCLSA-N 0 2 450.830 4.671 50 0 biogenic JJAALN O=C1C[C@@H](c2ccc(O)c(Cl)c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115577 569734432 /nfs/dbraw/zinc/73/44/32/569734432.db2.gz PTEFYTIPESPDIH-AWEZNQCLSA-N 0 2 450.830 4.671 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115628 569734694 /nfs/dbraw/zinc/73/46/94/569734694.db2.gz MWZSCIJYLGVTLF-LJQANCHMSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115795 569734752 /nfs/dbraw/zinc/73/47/52/569734752.db2.gz GTIJQTVWEWDBJP-IBGZPJMESA-N 0 2 470.477 4.994 50 0 biogenic JJAALN COC(=O)C[C@@H](C1=Cc2ccccc2OC1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115795 569734753 /nfs/dbraw/zinc/73/47/53/569734753.db2.gz GTIJQTVWEWDBJP-IBGZPJMESA-N 0 2 470.477 4.994 50 0 biogenic JJAALN COc1ccc2occ([C@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)c2c1 ZINC000096115991 569735126 /nfs/dbraw/zinc/73/51/26/569735126.db2.gz SJAYSISSMATSJC-MRXNPFEDSA-N 0 2 482.444 4.722 50 0 biogenic JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000100535428 569763873 /nfs/dbraw/zinc/76/38/73/569763873.db2.gz GMQZJWYRVYJDFC-UHFFFAOYSA-N 0 2 452.514 4.972 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccccc1 ZINC000100817283 569770725 /nfs/dbraw/zinc/77/07/25/569770725.db2.gz DEXVFDNMCKSIRH-OAQYLSRUSA-N 0 2 463.950 4.788 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccc(Cl)cc1)=N2)c1ccccc1 ZINC000100817280 569770744 /nfs/dbraw/zinc/77/07/44/569770744.db2.gz DEXVFDNMCKSIRH-NRFANRHFSA-N 0 2 463.950 4.788 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3n(n2)[C@H](c2ccc(F)cc2)CC(c2ccccc2)=N3)cc1 ZINC000101020533 569779669 /nfs/dbraw/zinc/77/96/69/569779669.db2.gz PMDCLUOGPSSSMK-QFIPXVFZSA-N 0 2 461.522 4.582 50 0 JJAALN COc1ccccc1[C@H]1CC(c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)=Nc2ccccc2S1 ZINC000101401868 569796494 /nfs/dbraw/zinc/79/64/94/569796494.db2.gz IMLLGHAXMLMXFJ-XMMPIXPASA-N 0 2 499.592 4.851 50 0 JJAALN COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2O)=Nc2ccccc2S1 ZINC000101401868 569796496 /nfs/dbraw/zinc/79/64/96/569796496.db2.gz IMLLGHAXMLMXFJ-XMMPIXPASA-N 0 2 499.592 4.851 50 0 JJAALN COc1ccc(OC)c([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)c1 ZINC000101495603 569800561 /nfs/dbraw/zinc/80/05/61/569800561.db2.gz KLGZDGODXLWTOY-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)c1 ZINC000101495603 569800562 /nfs/dbraw/zinc/80/05/62/569800562.db2.gz KLGZDGODXLWTOY-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495660 569800569 /nfs/dbraw/zinc/80/05/69/569800569.db2.gz QIXZGPJFQBESRB-SFHVURJKSA-N 0 2 485.587 4.532 50 0 JJAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495660 569800571 /nfs/dbraw/zinc/80/05/71/569800571.db2.gz QIXZGPJFQBESRB-SFHVURJKSA-N 0 2 485.587 4.532 50 0 JJAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101495525 569800753 /nfs/dbraw/zinc/80/07/53/569800753.db2.gz PUPXBROTWRPGTD-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1OC ZINC000101495525 569800754 /nfs/dbraw/zinc/80/07/54/569800754.db2.gz PUPXBROTWRPGTD-GOSISDBHSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)cc1 ZINC000101831444 569805481 /nfs/dbraw/zinc/80/54/81/569805481.db2.gz PKARPNVAXSFGTQ-UHFFFAOYSA-N 0 2 454.939 4.853 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1c(F)cccc1Cl)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101837250 569806115 /nfs/dbraw/zinc/80/61/15/569806115.db2.gz UITZHTBABOMNNL-FQEVSTJZSA-N 0 2 481.940 4.927 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1c(F)cccc1Cl)CC(c1ccccc1)=N2)c1ccccc1 ZINC000101837242 569806146 /nfs/dbraw/zinc/80/61/46/569806146.db2.gz UITZHTBABOMNNL-HXUWFJFHSA-N 0 2 481.940 4.927 50 0 JJAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc2c1OCO2 ZINC000253414816 570098682 /nfs/dbraw/zinc/09/86/82/570098682.db2.gz YSCUQLFHUXTMCU-OAHLLOKOSA-N 0 2 492.867 4.997 50 0 JJAALN C[C@@H]1CCC[C@H](NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccc(Cl)cc2)c3=O)[C@H]1C ZINC000334158857 570184380 /nfs/dbraw/zinc/18/43/80/570184380.db2.gz UQNBXSOAPDYHBE-SIFCLUCFSA-N 0 2 456.011 4.941 50 0 JJAALN Cc1ccc(S(=O)(=O)CC(=O)c2ccc(-c3ccc(I)cc3)cc2)cc1 ZINC000001117117 194030606 /nfs/dbraw/zinc/03/06/06/194030606.db2.gz FCXSQFKNEXBUDL-UHFFFAOYSA-N 0 2 476.335 4.923 50 0 JJAALN COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1C ZINC000001133520 194040746 /nfs/dbraw/zinc/04/07/46/194040746.db2.gz BPKAIDOAJPDWJW-UHFFFAOYSA-N 0 2 456.549 4.968 50 0 JJAALN CCOC(=O)c1oc2cc(OCC(=O)c3ccc(OC)cc3)ccc2c(=O)c1-c1ccc(OC)cc1 ZINC000001322533 194085141 /nfs/dbraw/zinc/08/51/41/194085141.db2.gz BOWNKELQKCGRCF-UHFFFAOYSA-N 0 2 488.492 4.916 50 0 biogenic JJAALN CCOc1ccc([C@@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)OC)cc2)cc1 ZINC000001322247 194085185 /nfs/dbraw/zinc/08/51/85/194085185.db2.gz IMDIWKAAAAZQFP-AREMUKBSSA-N 0 2 461.514 4.568 50 0 biogenic JJAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2cccnc2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444566 194122166 /nfs/dbraw/zinc/12/21/66/194122166.db2.gz OJAVDLAJYILZHX-JOCHJYFZSA-N 0 2 461.319 4.993 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCCCCC1)c1ccc(Br)cc1 ZINC000001786888 194140183 /nfs/dbraw/zinc/14/01/83/194140183.db2.gz UKWRZBPSUSQMCB-UHFFFAOYSA-N 0 2 461.385 4.574 50 0 JJAALN CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cc(OC)ccc1OC)c1ccccc21 ZINC000001926225 194155561 /nfs/dbraw/zinc/15/55/61/194155561.db2.gz NFBAMFYUFSMEGP-UHFFFAOYSA-N 0 2 469.515 4.889 50 0 JJAALN O=C(Nc1ccc2c(c1)[nH+]c1n2CCCCC1)c1ccccc1[N-]S(=O)(=O)c1cccs1 ZINC000003241375 194248570 /nfs/dbraw/zinc/24/85/70/194248570.db2.gz WAKIWXFZIQGODN-UHFFFAOYSA-N 0 2 466.588 4.877 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(F)cc2F)ccc1Cl ZINC000003344497 194292356 /nfs/dbraw/zinc/29/23/56/194292356.db2.gz RHLOFSNYVSRSRR-UHFFFAOYSA-N 0 2 452.866 4.680 50 0 JJAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1cccc(C)c1 ZINC000003642637 194347564 /nfs/dbraw/zinc/34/75/64/194347564.db2.gz CVAHMCRBFKAUSB-QFBILLFUSA-N 0 2 452.370 4.523 50 0 JJAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(C)cc1 ZINC000009892686 195016692 /nfs/dbraw/zinc/01/66/92/195016692.db2.gz GBJCYFVXRYTCJQ-UHFFFAOYSA-N 0 2 462.546 4.730 50 0 JJAALN COc1ccc(NS(=O)(=O)c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000012779099 195122992 /nfs/dbraw/zinc/12/29/92/195122992.db2.gz CLMBXSUYOXXRJN-UHFFFAOYSA-N 0 2 487.386 4.604 50 0 JJAALN O=C(NC1CC1)[C@@H](Sc1nnc(-c2cc(Cl)sc2Cl)c(=O)[nH]1)c1ccccc1 ZINC000012863933 195160916 /nfs/dbraw/zinc/16/09/16/195160916.db2.gz RLEYCJKLTMIMIR-AWEZNQCLSA-N 0 2 453.376 4.725 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000020644755 195194980 /nfs/dbraw/zinc/19/49/80/195194980.db2.gz CBIIPJALLZZUNP-JENIJYKNSA-N 0 2 475.655 4.968 50 0 JJAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000020724305 195206874 /nfs/dbraw/zinc/20/68/74/195206874.db2.gz WOBLYBMETPXVDP-HXUWFJFHSA-N 0 2 462.775 4.527 50 0 JJAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020903842 195243714 /nfs/dbraw/zinc/24/37/14/195243714.db2.gz BHXXBRWBARGHGF-IFMALSPDSA-N 0 2 490.610 4.935 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C)s1 ZINC000033303168 519702453 /nfs/dbraw/zinc/70/24/53/519702453.db2.gz RVXDAFIDJCIOOR-VMPITWQZSA-N 0 2 451.957 4.936 50 0 JJAALN CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 ZINC000065074585 519718568 /nfs/dbraw/zinc/71/85/68/519718568.db2.gz AXJZONFOBBBJOY-UHFFFAOYSA-N 0 2 496.408 4.637 50 0 JJAALN CC(=O)Nc1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010707 519726863 /nfs/dbraw/zinc/72/68/63/519726863.db2.gz AYQWXXKMJZNXQD-UHFFFAOYSA-N 0 2 483.590 4.743 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000021882725 521203626 /nfs/dbraw/zinc/20/36/26/521203626.db2.gz QJGVGTWEYRZHFR-CQSZACIVSA-N 0 2 485.997 4.982 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000008595447 521484756 /nfs/dbraw/zinc/48/47/56/521484756.db2.gz UGNPGLJGCKPZTB-QHCPKHFHSA-N 0 2 475.526 4.779 50 0 aggregator JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OC)cc4)c3[C@H]2c2cccc(O)c2)cc1 ZINC000008595667 521485483 /nfs/dbraw/zinc/48/54/83/521485483.db2.gz PMQLVWLSAHBGMC-RUZDIDTESA-N 0 2 469.497 4.717 50 0 aggregator JJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)c(OC)c1 ZINC000012414878 521620382 /nfs/dbraw/zinc/62/03/82/521620382.db2.gz RPDAVVTVDTWCBV-UHFFFAOYSA-N 0 2 461.561 4.718 50 0 JJAALN COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1Cl ZINC000024193198 524385573 /nfs/dbraw/zinc/38/55/73/524385573.db2.gz PLMHRARXJNVQOU-HXUWFJFHSA-N 0 2 473.909 4.819 50 0 JJAALN Cc1cc(C)cc(NS(=O)(=O)c2ccc3[nH]cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c3c2)c1 ZINC000006181524 524437884 /nfs/dbraw/zinc/43/78/84/524437884.db2.gz MQEZKNNQNKBENF-UHFFFAOYSA-N 0 2 495.988 4.529 50 0 JJAALN 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CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[nH]c1=O ZINC000064687484 569623830 /nfs/dbraw/zinc/62/38/30/569623830.db2.gz DWVVYCBEZLHUHO-UHFFFAOYSA-N 0 2 492.388 4.857 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c1=O ZINC000064687505 569623838 /nfs/dbraw/zinc/62/38/38/569623838.db2.gz CBFWBHYCOQAZKA-UHFFFAOYSA-N 0 2 492.388 4.876 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C)[nH]c1=O ZINC000064774468 569626357 /nfs/dbraw/zinc/62/63/57/569626357.db2.gz LHDVFSCCYCXXFI-UHFFFAOYSA-N 0 2 471.970 4.512 50 0 JJAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1Cl ZINC000064774566 569626688 /nfs/dbraw/zinc/62/66/88/569626688.db2.gz AADIECQKXHLQLM-UHFFFAOYSA-N 0 2 471.970 4.531 50 0 JJAALN CC[C@@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1cccc(C)c1C ZINC000064774553 569626730 /nfs/dbraw/zinc/62/67/30/569626730.db2.gz PIWMMAKELNDYSZ-HXUWFJFHSA-N 0 2 479.606 4.946 50 0 JJAALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000033561636 569627972 /nfs/dbraw/zinc/62/79/72/569627972.db2.gz OIFKGDHJQLVRJA-OXIOMPILSA-N 0 2 471.509 4.982 50 0 JJAALN CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1 ZINC000034763655 569658056 /nfs/dbraw/zinc/65/80/56/569658056.db2.gz GAGZNLANAFPEAV-OAHLLOKOSA-N 0 2 474.483 4.689 50 0 JJAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc1Cl ZINC000065116997 569666845 /nfs/dbraw/zinc/66/68/45/569666845.db2.gz VVMIPYYVAHLCAG-UHFFFAOYSA-N 0 2 498.051 4.879 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCSc3ccc(Cl)cc3)cc2)no1 ZINC000035177667 569677482 /nfs/dbraw/zinc/67/74/82/569677482.db2.gz IQHUTMDBVCFOHL-UHFFFAOYSA-N 0 2 465.984 4.948 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000035377987 569685596 /nfs/dbraw/zinc/68/55/96/569685596.db2.gz CQWOGCBPHZHJRG-MRXNPFEDSA-N 0 2 465.579 4.637 50 0 JJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000035829454 569712907 /nfs/dbraw/zinc/71/29/07/569712907.db2.gz GRCPGIBCOYPYCQ-JLPGSUDCSA-N 0 2 494.551 4.963 50 0 JJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(C)cc2)C1=O ZINC000035829454 569712908 /nfs/dbraw/zinc/71/29/08/569712908.db2.gz GRCPGIBCOYPYCQ-JLPGSUDCSA-N 0 2 494.551 4.963 50 0 JJAALN Cc1cc(=O)n2nc(CN(C(=O)C(c3ccccc3)c3ccccc3)c3ccc(Cl)cc3)[nH]c2n1 ZINC000086066773 569717643 /nfs/dbraw/zinc/71/76/43/569717643.db2.gz SWPLZGJJJDYSJA-UHFFFAOYSA-N 0 2 483.959 4.745 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCSc3ccccc3Cl)cc2)nc(C)n1 ZINC000089599388 569719017 /nfs/dbraw/zinc/71/90/17/569719017.db2.gz RYOGADHKFDPCFO-UHFFFAOYSA-N 0 2 477.011 4.669 50 0 JJAALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1OC ZINC000096115177 569734300 /nfs/dbraw/zinc/73/43/00/569734300.db2.gz BHIKRVFJIGDZEN-INIZCTEOSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN COC(=O)C[C@@H](c1coc2ccc(C)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115176 569734329 /nfs/dbraw/zinc/73/43/29/569734329.db2.gz YYAQERBHFOKGLQ-IBGZPJMESA-N 0 2 498.487 4.981 50 0 biogenic JJAALN CCc1[nH]n(-c2cc(C)ccc2C)c(=O)c1C1=C(N2CCCCC2)C(=O)N(c2ccc(F)cc2)C1=O ZINC000035961235 569736951 /nfs/dbraw/zinc/73/69/51/569736951.db2.gz YEWVQPHHHXYJLP-UHFFFAOYSA-N 0 2 488.563 4.667 50 0 JJAALN CCCCOC(=O)c1ccc(NC(=O)c2c(O)c3ccccc3n(CCC(C)C)c2=O)cc1 ZINC000100551190 569764259 /nfs/dbraw/zinc/76/42/59/569764259.db2.gz FSGQIJWHVJDTGI-UHFFFAOYSA-N 0 2 450.535 4.962 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1)=N2)c1ccc(Cl)cc1 ZINC000101019400 569779682 /nfs/dbraw/zinc/77/96/82/569779682.db2.gz GYCZHUOMKZTYPD-NRFANRHFSA-N 0 2 463.950 4.788 50 0 JJAALN COCCCn1c(=O)c2ccc(C(=O)N3CCC[C@@H]3c3cccc4ccccc43)cc2[nH]c1=S ZINC000102129225 569809912 /nfs/dbraw/zinc/80/99/12/569809912.db2.gz BBQSFBVJYSVZAK-XMMPIXPASA-N 0 2 473.598 4.852 50 0 JJAALN O=C(C[C@@H](c1ccco1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253412916 570098114 /nfs/dbraw/zinc/09/81/14/570098114.db2.gz SLPZAOOLDLYCBX-SFHVURJKSA-N 0 2 459.498 4.999 50 0 JJAALN O=C(C[C@@H](c1ccco1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253412916 570098115 /nfs/dbraw/zinc/09/81/15/570098115.db2.gz SLPZAOOLDLYCBX-SFHVURJKSA-N 0 2 459.498 4.999 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3c(C)onc3-c3ccccc3Cl)cc2)no1 ZINC000001027703 194005162 /nfs/dbraw/zinc/00/51/62/194005162.db2.gz YRGPSIZLADIKCK-UHFFFAOYSA-N 0 2 472.910 4.653 50 0 JJAALN COc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000001157783 194053475 /nfs/dbraw/zinc/05/34/75/194053475.db2.gz JARAUZUTBOYPSG-UHFFFAOYSA-N 0 2 485.363 4.945 50 0 JJAALN Cc1cccc(CN2c3ccc(Br)cc3[C@@](O)(CC(=O)c3ccccc3)C2=O)c1 ZINC000001320491 194084061 /nfs/dbraw/zinc/08/40/61/194084061.db2.gz SKEQLMHWGXZKQW-DEOSSOPVSA-N 0 2 450.332 4.765 50 0 JJAALN CCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccc(C)cc1 ZINC000002312830 194159576 /nfs/dbraw/zinc/15/95/76/194159576.db2.gz WGZQZVLEHMVVJR-UHFFFAOYSA-N 0 2 466.563 4.671 50 0 JJAALN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002993002 194196957 /nfs/dbraw/zinc/19/69/57/194196957.db2.gz SEOGYIAFHAQLNQ-UHFFFAOYSA-N 0 2 474.951 4.813 50 0 JJAALN COc1ccc2nc(NS(=O)(=O)c3cc(Br)ccc3Br)sc2c1 ZINC000003316043 194278565 /nfs/dbraw/zinc/27/85/65/194278565.db2.gz AFDZUXVQPFTMDW-UHFFFAOYSA-N 0 2 478.187 4.631 50 0 JJAALN O=C(c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1)N1CCN(c2ccccc2)CC1 ZINC000003411334 194315834 /nfs/dbraw/zinc/31/58/34/194315834.db2.gz PIQKEKDQOJYNTG-UHFFFAOYSA-N 0 2 496.441 4.818 50 0 JJAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccc(C)cc1 ZINC000003642647 194347493 /nfs/dbraw/zinc/34/74/93/194347493.db2.gz VSVHGFDNWLSQST-QFBILLFUSA-N 0 2 452.370 4.523 50 0 JJAALN Cc1ccc(Nc2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)cc1C ZINC000012636332 195067987 /nfs/dbraw/zinc/06/79/87/195067987.db2.gz QANTWSSSXDJVER-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cccc(Br)c2)s1 ZINC000033306478 519702417 /nfs/dbraw/zinc/70/24/17/519702417.db2.gz MFPDBYNOFXYDNM-SOFGYWHQSA-N 0 2 482.381 4.737 50 0 JJAALN CCN(CC)C(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(F)cc4F)ccc3n2C)cc1 ZINC000033277032 520546277 /nfs/dbraw/zinc/54/62/77/520546277.db2.gz FTUWCNIZYPZZPP-UHFFFAOYSA-N 0 2 498.555 4.801 50 0 JJAALN CCOc1ccc(NC(=O)[C@@H](CC)Sc2nnc(-c3cc(C)ccc3NC(=O)CC)c(=O)[nH]2)cc1 ZINC000021882700 521102294 /nfs/dbraw/zinc/10/22/94/521102294.db2.gz GSOCRGKYENKSIX-HXUWFJFHSA-N 0 2 495.605 4.809 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCc2cccc(Br)c2)[nH]c1=O ZINC000021882699 521201336 /nfs/dbraw/zinc/20/13/36/521201336.db2.gz RAXANBAKZZWQNS-UHFFFAOYSA-N 0 2 459.369 4.956 50 0 JJAALN COc1cc(NS(=O)(=O)c2ccc(-c3cnc(C4CCCC4)o3)s2)cc(OC)c1OC ZINC000065004710 522754853 /nfs/dbraw/zinc/75/48/53/522754853.db2.gz ISLSCIIOSLNCKK-UHFFFAOYSA-N 0 2 464.565 4.887 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)CCc4nc5ccccc5[nH]4)cc3s2)cc1 ZINC000033252792 525617921 /nfs/dbraw/zinc/61/79/21/525617921.db2.gz VGTVBZPEUVEJFS-UHFFFAOYSA-N 0 2 491.598 4.853 50 0 JJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)NCc2ccccc2)cc1 ZINC000012252365 525633711 /nfs/dbraw/zinc/63/37/11/525633711.db2.gz FRIPTCNCUNQOEN-UHFFFAOYSA-N 0 2 477.611 4.626 50 0 JJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)NCc2ccccc2)cc1 ZINC000012252365 525633721 /nfs/dbraw/zinc/63/37/21/525633721.db2.gz FRIPTCNCUNQOEN-UHFFFAOYSA-N 0 2 477.611 4.626 50 0 JJAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(NCc3ccc4c(c3)OCO4)nc2c1 ZINC000016348355 526253924 /nfs/dbraw/zinc/25/39/24/526253924.db2.gz KGDYJLWGJYRJFY-UHFFFAOYSA-N 0 2 482.949 4.733 50 0 JJAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(C)cc3)sc2c1 ZINC000021798345 526557279 /nfs/dbraw/zinc/55/72/79/526557279.db2.gz GENMXFRILPVRIM-UHFFFAOYSA-N 0 2 488.616 4.741 50 0 JJAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1c(Cl)cccc1Cl)c1ccc(F)cc1 ZINC000012525995 527254661 /nfs/dbraw/zinc/25/46/61/527254661.db2.gz YKORQDOHWVNCCI-UHFFFAOYSA-N 0 2 475.350 4.734 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)C)cc3)cc2)nc(C)n1 ZINC000000656068 553736327 /nfs/dbraw/zinc/73/63/27/553736327.db2.gz SMEXRRBRKXOSFG-VGOFMYFVSA-N 0 2 450.564 4.670 50 0 JJAALN O=C(N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000000825898 553788353 /nfs/dbraw/zinc/78/83/53/553788353.db2.gz WBHLXGHICMWROK-CQSZACIVSA-N 0 2 481.630 4.862 50 0 JJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC ZINC000002331859 554151689 /nfs/dbraw/zinc/15/16/89/554151689.db2.gz WOVNPMQGYQUPQI-UHFFFAOYSA-N 0 2 480.546 4.508 50 0 JJAALN COC(=O)c1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccccc1)CCCC2 ZINC000002372577 554171570 /nfs/dbraw/zinc/17/15/70/554171570.db2.gz PEBCLDNWUUCGIB-UHFFFAOYSA-N 0 2 494.598 4.901 50 0 JJAALN Cc1cc(C(F)(F)F)nn1Cc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002730634 554314628 /nfs/dbraw/zinc/31/46/28/554314628.db2.gz CJTSDAIYNNRECN-UHFFFAOYSA-N 0 2 453.881 4.752 50 0 JJAALN Cc1nn(Cc2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c(C)c1Cl ZINC000002731627 554315819 /nfs/dbraw/zinc/31/58/19/554315819.db2.gz VBXORGMERQJUOE-UHFFFAOYSA-N 0 2 452.346 4.834 50 0 JJAALN C[C@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc(Br)cn1 ZINC000002731629 554315902 /nfs/dbraw/zinc/31/59/02/554315902.db2.gz MFQPDTUYBGYHEA-LLVKDONJSA-N 0 2 464.780 4.748 50 0 JJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccccc2)c3=O)cc1Cl ZINC000003631046 554467782 /nfs/dbraw/zinc/46/77/82/554467782.db2.gz DHCGDDGRJWHHSV-UHFFFAOYSA-N 0 2 451.935 4.648 50 0 JJAALN O=C(Nc1ccc(F)cc1)c1ccc2c(=O)n(Cc3cccc(Br)c3)c(=S)[nH]c2c1 ZINC000003632169 554469050 /nfs/dbraw/zinc/46/90/50/554469050.db2.gz NKJHYWILZAUPBP-UHFFFAOYSA-N 0 2 484.350 4.887 50 0 JJAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)Nc4ccc(C)c(Cl)c4)cc3[nH]c2=S)cc1 ZINC000003632296 554469067 /nfs/dbraw/zinc/46/90/67/554469067.db2.gz OFXAVXVSBUUCAB-UHFFFAOYSA-N 0 2 465.962 4.956 50 0 JJAALN O=C(/C=C/c1c(Cl)cccc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006025842 554500657 /nfs/dbraw/zinc/50/06/57/554500657.db2.gz XBONSSBZIFKIAN-CMDGGOBGSA-N 0 2 454.360 4.903 50 0 JJAALN COc1ccc(NC(=O)CS(=O)(=O)c2nc(-c3ccc(F)cc3)[nH]c2-c2ccccc2)cc1Cl ZINC000006150561 554512202 /nfs/dbraw/zinc/51/22/02/554512202.db2.gz JPOSOYFVLQVXMP-UHFFFAOYSA-N 0 2 499.951 4.957 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccc(C)cc4)S3)[C@H](c3ccco3)C2)cc1 ZINC000008745510 554648731 /nfs/dbraw/zinc/64/87/31/554648731.db2.gz DZRWVGMYTCEGKG-GMAHTHKFSA-N 0 2 488.569 4.775 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)c2cncn2-c2ccccc2)ccc1Cl ZINC000008746321 554649531 /nfs/dbraw/zinc/64/95/31/554649531.db2.gz CGDQGSLFOHKOMG-UHFFFAOYSA-N 0 2 482.949 4.587 50 0 JJAALN Cc1nn(CC(C)C)c2sc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)nc(C)n4)cc3)cc12 ZINC000008777413 554674645 /nfs/dbraw/zinc/67/46/45/554674645.db2.gz WUOYSERGUOGKSC-UHFFFAOYSA-N 0 2 498.634 4.522 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1N1CCN(c2ccccc2F)CC1)c1ccc(Cl)cc1 ZINC000009015795 554865928 /nfs/dbraw/zinc/86/59/28/554865928.db2.gz DKCNXHOCGXTEGV-UHFFFAOYSA-N 0 2 497.983 4.550 50 0 aggregator JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC[C@@H]2c2cccs2)cc1 ZINC000009126885 554921249 /nfs/dbraw/zinc/92/12/49/554921249.db2.gz NAEPWTOGTKEJAS-OAQYLSRUSA-N 0 2 493.614 4.792 50 0 JJAALN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)s1 ZINC000009174209 554954939 /nfs/dbraw/zinc/95/49/39/554954939.db2.gz DAUAGQHPBHBHIB-UHFFFAOYSA-N 0 2 450.626 4.909 50 0 JJAALN C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009191831 554964248 /nfs/dbraw/zinc/96/42/48/554964248.db2.gz ZSEFNSODTGOYOO-GFCCVEGCSA-N 0 2 453.998 4.717 50 0 JJAALN C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009191830 554964281 /nfs/dbraw/zinc/96/42/81/554964281.db2.gz ZSEFNSODTGOYOO-LBPRGKRZSA-N 0 2 453.998 4.717 50 0 JJAALN O=C(C[C@@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009200255 554971755 /nfs/dbraw/zinc/97/17/55/554971755.db2.gz HDVBTKSTMBLSBY-NRFANRHFSA-N 0 2 456.527 4.967 50 0 JJAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009200255 554971759 /nfs/dbraw/zinc/97/17/59/554971759.db2.gz HDVBTKSTMBLSBY-NRFANRHFSA-N 0 2 456.527 4.967 50 0 JJAALN O=C(C[C@H]1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009200247 554971790 /nfs/dbraw/zinc/97/17/90/554971790.db2.gz HDVBTKSTMBLSBY-OAQYLSRUSA-N 0 2 456.527 4.967 50 0 JJAALN O=C(CC1SC(Cc2nc3ccccc3[nH]2)=NC1=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009200247 554971793 /nfs/dbraw/zinc/97/17/93/554971793.db2.gz HDVBTKSTMBLSBY-OAQYLSRUSA-N 0 2 456.527 4.967 50 0 JJAALN CC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccco3)=NC2=O)cc1 ZINC000009318009 555093142 /nfs/dbraw/zinc/09/31/42/555093142.db2.gz XITYIUJDLVCGEG-RXVVDRJESA-N 0 2 492.582 4.722 50 0 JJAALN CC(C)Cn1nc(NS(=O)(=O)c2ccc(Br)cc2)c2cc3ccccc3nc21 ZINC000009359336 555123119 /nfs/dbraw/zinc/12/31/19/555123119.db2.gz DQYPWEYHQSVNAV-UHFFFAOYSA-N 0 2 459.369 4.804 50 0 JJAALN CCCCN1Cc2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc2NC1=O ZINC000009644623 555357428 /nfs/dbraw/zinc/35/74/28/555357428.db2.gz BXIPSYPDWCWZJZ-UHFFFAOYSA-N 0 2 483.981 4.902 50 0 JJAALN COc1cccc(CNC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)c1 ZINC000013347582 555377832 /nfs/dbraw/zinc/37/78/32/555377832.db2.gz OTGJLFYVBNIFBF-UHFFFAOYSA-N 0 2 482.587 4.736 50 0 JJAALN COC(=O)c1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccc(C)cc4)nc3c2)c1 ZINC000013347617 555378011 /nfs/dbraw/zinc/37/80/11/555378011.db2.gz BTIZQLSYJZYXLQ-UHFFFAOYSA-N 0 2 496.570 4.836 50 0 JJAALN COc1cc(NC(=O)Nc2ccccc2F)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349536 555379871 /nfs/dbraw/zinc/37/98/71/555379871.db2.gz NOPMGLKPPDNSJR-UHFFFAOYSA-N 0 2 472.523 4.889 50 0 JJAALN COc1ccccc1NC(=O)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361340 555386929 /nfs/dbraw/zinc/38/69/29/555386929.db2.gz ALRBNVBPHYKUMA-UHFFFAOYSA-N 0 2 454.533 4.750 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000009715300 555447237 /nfs/dbraw/zinc/44/72/37/555447237.db2.gz SAANPNGXSGYWDK-UHFFFAOYSA-N 0 2 487.386 4.604 50 0 JJAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3ccc(C)c(F)c3)nc2c1 ZINC000009858104 555559722 /nfs/dbraw/zinc/55/97/22/555559722.db2.gz HNWVDQDCIOBGQU-UHFFFAOYSA-N 0 2 452.511 4.939 50 0 JJAALN CS(=O)(=O)Nc1nc2ccc(C(=O)NCCC(c3ccccc3)c3ccccc3)cc2s1 ZINC000013689933 555583553 /nfs/dbraw/zinc/58/35/53/555583553.db2.gz FBNWOYVGNMILGR-UHFFFAOYSA-N 0 2 465.600 4.620 50 0 JJAALN O=C(Cc1cn2ccsc2n1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000011325033 555772481 /nfs/dbraw/zinc/77/24/81/555772481.db2.gz LDWQVHRHEVSQLR-UHFFFAOYSA-N 0 2 481.386 4.685 50 0 JJAALN CC[C@H](C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 ZINC000020568797 555822335 /nfs/dbraw/zinc/82/23/35/555822335.db2.gz DMUZECHGHRYDBY-NSHDSACASA-N 0 2 459.440 4.941 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)N(C)Cc2nc3ccccc3s2)ccc1F ZINC000015091525 555876116 /nfs/dbraw/zinc/87/61/16/555876116.db2.gz SVWBTXWACYLYPH-UHFFFAOYSA-N 0 2 485.562 4.517 50 0 JJAALN CN(C(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 ZINC000012112495 555908709 /nfs/dbraw/zinc/90/87/09/555908709.db2.gz SSWUQCCRXXQDDC-UHFFFAOYSA-N 0 2 481.574 4.804 50 0 JJAALN CN(C(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)c1ccc(F)cc1 ZINC000012112495 555908713 /nfs/dbraw/zinc/90/87/13/555908713.db2.gz SSWUQCCRXXQDDC-UHFFFAOYSA-N 0 2 481.574 4.804 50 0 JJAALN O=C(C1=C[C@@H]2C=C(Br)C=C[C@H]2OC1=O)N1CCS[C@H]1c1ccc2c3c(cccc31)CC2 ZINC000015686346 555952075 /nfs/dbraw/zinc/95/20/75/555952075.db2.gz DQBJPQJPOVXEGN-FBOFTVOISA-N 0 2 494.410 4.829 50 0 JJAALN CC[C@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000012378217 555967135 /nfs/dbraw/zinc/96/71/35/555967135.db2.gz XHGFYDJPGXPKGP-SFHVURJKSA-N 0 2 467.616 4.920 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c1=O ZINC000015729194 555969568 /nfs/dbraw/zinc/96/95/68/555969568.db2.gz XACLBWDWAYZNKH-UHFFFAOYSA-N 0 2 492.388 4.939 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1C[C@H]2CCC[C@@H](C1)C21SCCS1 ZINC000012520914 555991531 /nfs/dbraw/zinc/99/15/31/555991531.db2.gz BVQVWDOJVNUPDA-MQVJKMGUSA-N 0 2 495.717 4.885 50 0 JJAALN CCOc1cc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)cc(OCC)c1OCC ZINC000023194535 556030530 /nfs/dbraw/zinc/03/05/30/556030530.db2.gz CKGWZTOUXPYFNT-UHFFFAOYSA-N 0 2 490.603 4.997 50 0 JJAALN CCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000024193025 556126405 /nfs/dbraw/zinc/12/64/05/556126405.db2.gz QMDVMHJEINRKNY-INIZCTEOSA-N 0 2 496.397 4.739 50 0 JJAALN Cc1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1Cl ZINC000024982183 556168318 /nfs/dbraw/zinc/16/83/18/556168318.db2.gz NJWHNBQZDULPKZ-HXUWFJFHSA-N 0 2 485.009 4.713 50 0 JJAALN Cc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1Cl ZINC000024982183 556168322 /nfs/dbraw/zinc/16/83/22/556168322.db2.gz NJWHNBQZDULPKZ-HXUWFJFHSA-N 0 2 485.009 4.713 50 0 JJAALN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1nn2c(nc(-c3ccccc3)cc2=O)[nH]1 ZINC000017208662 556241503 /nfs/dbraw/zinc/24/15/03/556241503.db2.gz LLVFOBNRTBQWJB-UHFFFAOYSA-N 0 2 495.109 4.911 50 0 JJAALN CCOC(=O)c1ccc(NS(=O)(=O)c2c(-c3ccc(Cl)cc3)csc2C(=O)OC)cc1 ZINC000017306593 556254022 /nfs/dbraw/zinc/25/40/22/556254022.db2.gz LEJLCDNFFQDBAS-UHFFFAOYSA-N 0 2 479.963 4.833 50 0 JJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nccs3)nn1-c1ccc(Cl)cc1)C2 ZINC000031816223 556407407 /nfs/dbraw/zinc/40/74/07/556407407.db2.gz KCDRUMVUIJKWCR-UHFFFAOYSA-N 0 2 452.923 4.823 50 0 JJAALN O=C(CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1)Nc1ccc(Cl)cc1 ZINC000032836316 556507259 /nfs/dbraw/zinc/50/72/59/556507259.db2.gz UJAFQEKKJFEHLA-UHFFFAOYSA-N 0 2 455.754 4.859 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCC(=O)c2cccs2)ccc1Cl ZINC000008686738 562953007 /nfs/dbraw/zinc/95/30/07/562953007.db2.gz YZTULPUTWNUZNY-UHFFFAOYSA-N 0 2 478.979 4.813 50 0 JJAALN O=C([O-])c1cc([NH+]2CCC(Cc3ccccc3)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000033007171 569615386 /nfs/dbraw/zinc/61/53/86/569615386.db2.gz TYIXWOSVQUGKGW-UHFFFAOYSA-N 0 2 450.560 4.645 50 0 JJAALN O=C1C(O)=C(S(=O)(=O)c2ccccc2)[C@H](c2ccc(F)cc2)N1c1ccc(Br)cc1 ZINC000064557923 569618354 /nfs/dbraw/zinc/61/83/54/569618354.db2.gz WVXJUBZNPOBCMB-IBGZPJMESA-N 0 2 488.334 4.920 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000064687515 569623857 /nfs/dbraw/zinc/62/38/57/569623857.db2.gz VKEFPJVUGBVSAW-UHFFFAOYSA-N 0 2 473.558 4.723 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)[nH]c1=O ZINC000064774472 569626434 /nfs/dbraw/zinc/62/64/34/569626434.db2.gz FFUSYQUAGNPKMX-UHFFFAOYSA-N 0 2 471.970 4.512 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774497 569626543 /nfs/dbraw/zinc/62/65/43/569626543.db2.gz BBOVBWNQVJGQTP-GFCCVEGCSA-N 0 2 489.960 4.731 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000064774520 569626579 /nfs/dbraw/zinc/62/65/79/569626579.db2.gz DMQBMSOXPNSVNO-AWEZNQCLSA-N 0 2 485.997 4.901 50 0 JJAALN Cc1cccc(Cl)c1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774567 569626746 /nfs/dbraw/zinc/62/67/46/569626746.db2.gz CZTHWVVNCJJRJE-UHFFFAOYSA-N 0 2 471.970 4.531 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000064774599 569626914 /nfs/dbraw/zinc/62/69/14/569626914.db2.gz DIHYVEDFPMSAID-ZDUSSCGKSA-N 0 2 471.970 4.611 50 0 JJAALN CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCc3cccc(C(F)(F)F)c3)c(=O)[nH]2)cc1 ZINC000034763660 569658109 /nfs/dbraw/zinc/65/81/09/569658109.db2.gz GAGZNLANAFPEAV-HNNXBMFYSA-N 0 2 474.483 4.689 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(CC)cc2)[nH]c1=O ZINC000035377944 569685671 /nfs/dbraw/zinc/68/56/71/569685671.db2.gz PANPFXWLFXZYRI-LJQANCHMSA-N 0 2 465.579 4.665 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c1=O ZINC000035378049 569685716 /nfs/dbraw/zinc/68/57/16/569685716.db2.gz BAPUFOODIYLYQC-UHFFFAOYSA-N 0 2 478.361 4.630 50 0 JJAALN COc1ccc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc1OC ZINC000035527579 569699355 /nfs/dbraw/zinc/69/93/55/569699355.db2.gz HCQGKFUTBLIZIK-UHFFFAOYSA-N 0 2 477.951 4.937 50 0 JJAALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116347 569735223 /nfs/dbraw/zinc/73/52/23/569735223.db2.gz RTHDBGFXGLUMAZ-QGZVFWFLSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(OC)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116347 569735225 /nfs/dbraw/zinc/73/52/25/569735225.db2.gz RTHDBGFXGLUMAZ-QGZVFWFLSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116348 569735231 /nfs/dbraw/zinc/73/52/31/569735231.db2.gz RTHDBGFXGLUMAZ-KRWDZBQOSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116348 569735232 /nfs/dbraw/zinc/73/52/32/569735232.db2.gz RTHDBGFXGLUMAZ-KRWDZBQOSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C(N(C)CC)C(=O)N(c2cccc(C)c2)C1=O ZINC000035963612 569738024 /nfs/dbraw/zinc/73/80/24/569738024.db2.gz CIYUJLQNFYSGKW-UHFFFAOYSA-N 0 2 499.398 4.992 50 0 JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1OC ZINC000100555044 569764437 /nfs/dbraw/zinc/76/44/37/569764437.db2.gz PHPRPPDWYSYAQY-UIOOFZCWSA-N 0 2 496.567 4.865 50 0 JJAALN Cc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000100865681 569772842 /nfs/dbraw/zinc/77/28/42/569772842.db2.gz KDTQSJBZIGDCNL-QHCPKHFHSA-N 0 2 457.559 4.752 50 0 JJAALN COc1ccc([C@@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1 ZINC000101010203 569779131 /nfs/dbraw/zinc/77/91/31/569779131.db2.gz AWIFWNKBUAKUJT-QFIPXVFZSA-N 0 2 493.976 4.797 50 0 JJAALN COc1ccccc1[C@@H]1CC(c2c(O)[nH]c(=O)n(CCc3ccccc3)c2=O)=Nc2ccccc2S1 ZINC000101401865 569796438 /nfs/dbraw/zinc/79/64/38/569796438.db2.gz IMLLGHAXMLMXFJ-DEOSSOPVSA-N 0 2 499.592 4.851 50 0 JJAALN COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(CCc3ccccc3)c2O)=Nc2ccccc2S1 ZINC000101401865 569796440 /nfs/dbraw/zinc/79/64/40/569796440.db2.gz IMLLGHAXMLMXFJ-DEOSSOPVSA-N 0 2 499.592 4.851 50 0 JJAALN COc1ccc(OC)c([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c1 ZINC000101495025 569800062 /nfs/dbraw/zinc/80/00/62/569800062.db2.gz PFGTXNVMSGUNLG-LJQANCHMSA-N 0 2 469.588 4.534 50 0 JJAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3cccs3)C2)c(=O)n1Cc1ccccc1 ZINC000101495016 569800175 /nfs/dbraw/zinc/80/01/75/569800175.db2.gz JLNIWYJQAIZFCI-FQEVSTJZSA-N 0 2 461.568 4.710 50 0 JJAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@H](c2cccs2)C1 ZINC000101495016 569800176 /nfs/dbraw/zinc/80/01/76/569800176.db2.gz JLNIWYJQAIZFCI-FQEVSTJZSA-N 0 2 461.568 4.710 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1 ZINC000101495226 569800310 /nfs/dbraw/zinc/80/03/10/569800310.db2.gz AGFKOAFBJRFJLW-IBGZPJMESA-N 0 2 469.588 4.534 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1CC(=O)Nc1ccc(Br)cc1 ZINC000101505372 569801147 /nfs/dbraw/zinc/80/11/47/569801147.db2.gz VLZYDGNORFWCPS-UHFFFAOYSA-N 0 2 469.364 4.954 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101836503 569805975 /nfs/dbraw/zinc/80/59/75/569805975.db2.gz HAKKORQMPATDLI-HSZRJFAPSA-N 0 2 475.549 4.891 50 0 JJAALN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccco1)c2=O)N1CCC(Cc2ccccc2)CC1 ZINC000102749038 569820566 /nfs/dbraw/zinc/82/05/66/569820566.db2.gz AUHSNIBJJMJPHG-UHFFFAOYSA-N 0 2 459.571 4.795 50 0 JJAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC ZINC000103111393 569832867 /nfs/dbraw/zinc/83/28/67/569832867.db2.gz HWCFNAAYDFUGQA-DQEYMECFSA-N 0 2 496.567 4.865 50 0 JJAALN CCOc1ccc([C@@H]2CCCN2C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000104088989 569840671 /nfs/dbraw/zinc/84/06/71/569840671.db2.gz VRZIYAYPMYBENP-QHCPKHFHSA-N 0 2 475.570 4.703 50 0 JJAALN 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CC(C)[C@H](NC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000010853104 555743559 /nfs/dbraw/zinc/74/35/59/555743559.db2.gz HRMLYPXXMNRYKT-UNMCSNQZSA-N 0 2 498.674 4.688 50 0 JJAALN CC(C)[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1cccs1 ZINC000010853104 555743560 /nfs/dbraw/zinc/74/35/60/555743560.db2.gz HRMLYPXXMNRYKT-UNMCSNQZSA-N 0 2 498.674 4.688 50 0 JJAALN CC(=O)c1cccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)c1 ZINC000012112499 555909105 /nfs/dbraw/zinc/90/91/05/555909105.db2.gz ICDQVFAPPMQZAT-UHFFFAOYSA-N 0 2 491.594 4.843 50 0 JJAALN CC(=O)c1cccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)c1 ZINC000012112499 555909110 /nfs/dbraw/zinc/90/91/10/555909110.db2.gz ICDQVFAPPMQZAT-UHFFFAOYSA-N 0 2 491.594 4.843 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCCOc1ccccc1 ZINC000012137692 555915358 /nfs/dbraw/zinc/91/53/58/555915358.db2.gz HQKSVBGXSKZKIH-UHFFFAOYSA-N 0 2 495.582 4.654 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2Cl)[nH]c1=O ZINC000015729186 555969624 /nfs/dbraw/zinc/96/96/24/555969624.db2.gz TVHYSZSCYMEAGR-UHFFFAOYSA-N 0 2 478.361 4.549 50 0 JJAALN O=C(COc1ccc(Cl)cc1)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862103 556035143 /nfs/dbraw/zinc/03/51/43/556035143.db2.gz FIWLMRJYTDMYMR-UHFFFAOYSA-N 0 2 473.963 4.768 50 0 JJAALN COc1cc(NC(=O)c2cccc(C)c2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862142 556035177 /nfs/dbraw/zinc/03/51/77/556035177.db2.gz XNULLLKSBUIZHW-UHFFFAOYSA-N 0 2 453.545 4.666 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(Br)cc2)cc1 ZINC000017206405 556240762 /nfs/dbraw/zinc/24/07/62/556240762.db2.gz CESXWPUUAVYJBT-UHFFFAOYSA-N 0 2 485.363 4.945 50 0 JJAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000017252208 556248305 /nfs/dbraw/zinc/24/83/05/556248305.db2.gz KANUXENDTOWABY-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN COCCCn1c(=O)c2ccc(C(=O)N[C@H](C)c3ccc(Cl)c(Cl)c3)cc2[nH]c1=S ZINC000017963190 556273185 /nfs/dbraw/zinc/27/31/85/556273185.db2.gz ZWRXIQNFOSCJHP-GFCCVEGCSA-N 0 2 466.390 4.893 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(F)cc1 ZINC000018069095 556283523 /nfs/dbraw/zinc/28/35/23/556283523.db2.gz WHZVFMLRUYEONU-UHFFFAOYSA-N 0 2 454.505 4.581 50 0 JJAALN CC(C)(C)C(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2NS(=O)(=O)c2ccccc2F)CC1 ZINC000031651559 556401235 /nfs/dbraw/zinc/40/12/35/556401235.db2.gz WHEZKRYLKDFPPB-UHFFFAOYSA-N 0 2 496.004 4.503 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(OCC)cc2)cc1 ZINC000008595828 562944241 /nfs/dbraw/zinc/94/42/41/562944241.db2.gz IPKDRWNSVXFAHM-DEOSSOPVSA-N 0 2 457.486 4.995 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Br)c1ccccc1 ZINC000008606728 562946874 /nfs/dbraw/zinc/94/68/74/562946874.db2.gz AOBDWQLOGZMZJM-UHFFFAOYSA-N 0 2 455.337 4.937 50 0 JJAALN COc1ccc(Br)c2c1-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1C2 ZINC000008611491 562947758 /nfs/dbraw/zinc/94/77/58/562947758.db2.gz ZJWFKCDPBBIYOU-UHFFFAOYSA-N 0 2 491.363 4.764 50 0 JJAALN COc1ccc(Br)c2c1-c1nc(NC(=O)c3ccc(OC)c(OC)c3)sc1C2 ZINC000008611493 562947765 /nfs/dbraw/zinc/94/77/65/562947765.db2.gz ITWOPWMERMFXIP-UHFFFAOYSA-N 0 2 461.337 4.755 50 0 JJAALN Cc1ccc(NS(=O)(=O)c2ccsc2C(=O)Nc2nc(CN3CCC(C)CC3)cs2)cc1 ZINC000062620523 569613259 /nfs/dbraw/zinc/61/32/59/569613259.db2.gz ZONAHUMFOUQMHS-UHFFFAOYSA-N 0 2 490.676 4.798 50 0 JJAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(Nc2cc(C)nc(Nc3ccc(C)cc3)n2)cc1 ZINC000064471538 569617736 /nfs/dbraw/zinc/61/77/36/569617736.db2.gz PXOQQGYNWWGBHV-UHFFFAOYSA-N 0 2 464.551 4.986 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3ccccc3F)c(Sc3ccc(Cl)cc3)cc2n(C)c1=O ZINC000064580872 569620741 /nfs/dbraw/zinc/62/07/41/569620741.db2.gz LRBMFWIXLJURAI-UHFFFAOYSA-N 0 2 477.970 4.622 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2Cl)[nH]c1=O ZINC000064687501 569623766 /nfs/dbraw/zinc/62/37/66/569623766.db2.gz KUGXTIMQTSMIQI-UHFFFAOYSA-N 0 2 492.388 4.876 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000064687507 569623865 /nfs/dbraw/zinc/62/38/65/569623865.db2.gz SXGYRERGZWDWGV-UHFFFAOYSA-N 0 2 491.495 4.588 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774534 569626531 /nfs/dbraw/zinc/62/65/31/569626531.db2.gz KAWVDMRUPRXWCJ-MRXNPFEDSA-N 0 2 465.579 4.556 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000064774502 569626555 /nfs/dbraw/zinc/62/65/55/569626555.db2.gz KKYZYCHXZIIEOT-ZDUSSCGKSA-N 0 2 471.970 4.592 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cc(C)cc(C)c2)[nH]c1=O ZINC000064774540 569626676 /nfs/dbraw/zinc/62/66/76/569626676.db2.gz MNNCDDZBBMDGOF-MRXNPFEDSA-N 0 2 465.579 4.556 50 0 JJAALN Cc1c(Cl)cccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774568 569626702 /nfs/dbraw/zinc/62/67/02/569626702.db2.gz DOTMKVIDZZELDU-UHFFFAOYSA-N 0 2 471.970 4.531 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774591 569626708 /nfs/dbraw/zinc/62/67/08/569626708.db2.gz XNNKQPFOWSWXDL-LBPRGKRZSA-N 0 2 489.960 4.751 50 0 JJAALN CC[C@H](C)NC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063470 569656679 /nfs/dbraw/zinc/65/66/79/569656679.db2.gz PTQPMXHPRUNPRG-ZDUSSCGKSA-N 0 2 465.984 4.918 50 0 JJAALN O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[nH]c1=O)NC1CCCCC1 ZINC000034763384 569658131 /nfs/dbraw/zinc/65/81/31/569658131.db2.gz HQUWBXYUJHJYTP-UHFFFAOYSA-N 0 2 466.969 4.858 50 0 JJAALN O=C(CCc1nnc(-c2ccc(OCC3CCC3)cc2)[nH]c1=O)N1CCC(Cc2ccccc2)CC1 ZINC000034764036 569658274 /nfs/dbraw/zinc/65/82/74/569658274.db2.gz LIDOCWZYELZLOU-UHFFFAOYSA-N 0 2 486.616 4.837 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cc(C)cc(C)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116960 569666836 /nfs/dbraw/zinc/66/68/36/569666836.db2.gz WYWTVOUVEUHAJA-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000035377952 569685516 /nfs/dbraw/zinc/68/55/16/569685516.db2.gz TVZSIKBPIKZCKP-QGZVFWFLSA-N 0 2 471.970 4.756 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(Cl)ccc2C)[nH]c1=O ZINC000035377965 569685605 /nfs/dbraw/zinc/68/56/05/569685605.db2.gz IBGYQCDAGDNDEH-ZDUSSCGKSA-N 0 2 471.970 4.674 50 0 JJAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc(O)c(Cl)c2)cc1 ZINC000085878664 569716249 /nfs/dbraw/zinc/71/62/49/569716249.db2.gz UTMSCRMJLVCNRR-HNNXBMFYSA-N 0 2 464.857 4.974 50 0 biogenic JJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)c2=O)cc1 ZINC000085878664 569716251 /nfs/dbraw/zinc/71/62/51/569716251.db2.gz UTMSCRMJLVCNRR-HNNXBMFYSA-N 0 2 464.857 4.974 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc(OC)cc(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115722 569734746 /nfs/dbraw/zinc/73/47/46/569734746.db2.gz IXFWTFHYDYHNBI-OAQYLSRUSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COc1ccc2occ([C@@H]3CC(=O)Oc4cc(O)c5c(=O)cc(-c6ccccc6)oc5c43)c(=O)c2c1 ZINC000096115990 569735033 /nfs/dbraw/zinc/73/50/33/569735033.db2.gz SJAYSISSMATSJC-INIZCTEOSA-N 0 2 482.444 4.722 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cc2cc(C)ccc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096221585 569739072 /nfs/dbraw/zinc/73/90/72/569739072.db2.gz XKJUFEIBFNNELP-FQEVSTJZSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100081921 569752675 /nfs/dbraw/zinc/75/26/75/569752675.db2.gz NUCQLNBXDZQCDU-DQEYMECFSA-N 0 2 480.524 4.577 50 0 JJAALN Cc1ccccc1N1C(=O)NC(=O)C(=C(NCc2ccccc2C(F)(F)F)Nc2ccccc2)C1=O ZINC000101382554 569795493 /nfs/dbraw/zinc/79/54/93/569795493.db2.gz BLZWICNQUCUHOR-DQRAZIAOSA-N 0 2 494.473 4.710 50 0 JJAALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=C(NCc1ccccc1C(F)(F)F)Nc1ccccc1 ZINC000101382499 569795498 /nfs/dbraw/zinc/79/54/98/569795498.db2.gz FCCNJXRZZHKCCS-MRCUWXFGSA-N 0 2 498.436 4.541 50 0 JJAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101494950 569800151 /nfs/dbraw/zinc/80/01/51/569800151.db2.gz HLLPKGSXVQFOJF-LJQANCHMSA-N 0 2 469.588 4.534 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@H](c3ccc(C)cc3)C2)cc1 ZINC000101835990 569805771 /nfs/dbraw/zinc/80/57/71/569805771.db2.gz CWTAEKRQHYYERM-QHCPKHFHSA-N 0 2 457.559 4.752 50 0 JJAALN OC(c1cccs1)=C1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000103159691 569833510 /nfs/dbraw/zinc/83/35/10/569833510.db2.gz IXWCHYZBZNMLHS-BBTUJRGHSA-N 0 2 478.517 4.809 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000105370193 569852971 /nfs/dbraw/zinc/85/29/71/569852971.db2.gz XLDDAQFPRLNXRI-UKILVPOCSA-N 0 2 452.514 4.763 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(O)cc1 ZINC000245239088 570057592 /nfs/dbraw/zinc/05/75/92/570057592.db2.gz FEDLSHBWLAKPSA-LNWKWYTESA-N 0 2 452.514 4.554 50 0 JJAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc(OC)c1O ZINC000253414659 570098708 /nfs/dbraw/zinc/09/87/08/570098708.db2.gz YCZZFMHHDJOBOZ-HNNXBMFYSA-N 0 2 494.883 4.983 50 0 JJAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2 ZINC000263585814 570171371 /nfs/dbraw/zinc/17/13/71/570171371.db2.gz MWVKERDRHSSONP-HXUWFJFHSA-N 0 2 485.923 4.979 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(Cl)cc3Cl)cc2)no1 ZINC000001113390 194028494 /nfs/dbraw/zinc/02/84/94/194028494.db2.gz BJZPYXJIIXAMMT-YCRREMRBSA-N 0 2 452.319 4.743 50 0 JJAALN Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001111981 194027998 /nfs/dbraw/zinc/02/79/98/194027998.db2.gz FFRPOWNYSARKJE-UHFFFAOYSA-N 0 2 471.387 4.903 50 0 JJAALN Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000001149310 194049675 /nfs/dbraw/zinc/04/96/75/194049675.db2.gz MDCNXHYECONAPM-UHFFFAOYSA-N 0 2 471.387 4.903 50 0 JJAALN CN(C)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001184461 194063811 /nfs/dbraw/zinc/06/38/11/194063811.db2.gz JOBJTJYFULXSTO-UHFFFAOYSA-N 0 2 453.955 4.894 50 0 JJAALN O=C(C[C@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc(Br)cc1 ZINC000001320558 194083993 /nfs/dbraw/zinc/08/39/93/194083993.db2.gz NSMFOJFRBUQATC-HSZRJFAPSA-N 0 2 454.295 4.596 50 0 JJAALN Cc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccccc3Br)C2=O)cc1 ZINC000001320498 194084127 /nfs/dbraw/zinc/08/41/27/194084127.db2.gz GWJNAKVAJGXOTP-DEOSSOPVSA-N 0 2 450.332 4.765 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1NCc1ccccc1)c1ccc(Br)cc1 ZINC000001786876 194140092 /nfs/dbraw/zinc/14/00/92/194140092.db2.gz LNPGOFFQKJJSDN-UHFFFAOYSA-N 0 2 469.364 4.805 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CCCOc3ccc(Cl)cc3Cl)cc2)no1 ZINC000001802141 194143191 /nfs/dbraw/zinc/14/31/91/194143191.db2.gz ZEGZXFHDQGNRKK-UHFFFAOYSA-N 0 2 484.361 4.888 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000003010266 194203681 /nfs/dbraw/zinc/20/36/81/194203681.db2.gz ZNIIEUBXFLCQAK-XYJFISCASA-N 0 2 461.628 4.578 50 0 JJAALN Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c1C ZINC000003270059 194257919 /nfs/dbraw/zinc/25/79/19/194257919.db2.gz LEUNEBVIZLSEDO-UHFFFAOYSA-N 0 2 450.607 4.583 50 0 JJAALN O=S(=O)(Nc1ccccc1-c1n[nH]c(C2CC2)n1)c1cc(Br)ccc1Br ZINC000012788110 195129727 /nfs/dbraw/zinc/12/97/27/195129727.db2.gz SOKUFRQYDQFQIZ-UHFFFAOYSA-N 0 2 498.200 4.675 50 0 JJAALN COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nccs3)nn1-c1ccccc1Cl)C2 ZINC000020733571 195211417 /nfs/dbraw/zinc/21/14/17/195211417.db2.gz DJZDFUOHQKZYPA-UHFFFAOYSA-N 0 2 452.923 4.823 50 0 JJAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3cccs3)C[C@H]2c2ccccc2)=NC1=O ZINC000020903882 195243618 /nfs/dbraw/zinc/24/36/18/195243618.db2.gz XZYVWSCHZJUAFD-SIKLNZKXSA-N 0 2 490.610 4.935 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000021882724 521204030 /nfs/dbraw/zinc/20/40/30/521204030.db2.gz QJGVGTWEYRZHFR-AWEZNQCLSA-N 0 2 485.997 4.982 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(F)cc2)[nH]c1=O ZINC000021882707 521204547 /nfs/dbraw/zinc/20/45/47/521204547.db2.gz MMIQZFHWLVJVKX-SFHVURJKSA-N 0 2 469.542 4.550 50 0 JJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)c(OC)c(OC)c1 ZINC000012414881 521620314 /nfs/dbraw/zinc/62/03/14/521620314.db2.gz ZSDKGLWTISJXLL-UHFFFAOYSA-N 0 2 491.587 4.727 50 0 JJAALN COc1cc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)cc(OC)c1 ZINC000065010600 522753550 /nfs/dbraw/zinc/75/35/50/522753550.db2.gz MKYQZBFDLKTNAR-UHFFFAOYSA-N 0 2 486.590 4.802 50 0 JJAALN Cc1cccc(NC(=O)CSc2nnc(-c3cc(C)ccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1 ZINC000021882764 524605425 /nfs/dbraw/zinc/60/54/25/524605425.db2.gz UILYDXXRRKGBDG-UHFFFAOYSA-N 0 2 485.569 4.844 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)c1 ZINC000065010640 524869382 /nfs/dbraw/zinc/86/93/82/524869382.db2.gz BQBGLOBBHKQHEO-UHFFFAOYSA-N 0 2 486.590 4.802 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccc(F)cc4)no3)sc2C)c1 ZINC000046141387 524870421 /nfs/dbraw/zinc/87/04/21/524870421.db2.gz BEKMLVCEZMTEJK-UHFFFAOYSA-N 0 2 475.523 4.731 50 0 JJAALN C[C@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(Br)cc1 ZINC000012508034 525217567 /nfs/dbraw/zinc/21/75/67/525217567.db2.gz MTBPYUBLKUCWPG-ZDUSSCGKSA-N 0 2 465.394 4.802 50 0 JJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCCC[C@H]2C)cc1 ZINC000012252578 525633140 /nfs/dbraw/zinc/63/31/40/525633140.db2.gz DYIXFRFANYOSNF-GOSISDBHSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)N2CCCC[C@H]2C)cc1 ZINC000012252578 525633152 /nfs/dbraw/zinc/63/31/52/525633152.db2.gz DYIXFRFANYOSNF-GOSISDBHSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2oc1C(=O)N1CCCCCC1 ZINC000065010992 525943014 /nfs/dbraw/zinc/94/30/14/525943014.db2.gz HJPHJFSNDUDZKC-UHFFFAOYSA-N 0 2 498.601 4.946 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(Cl)c3C)c2oc1C(=O)N1CCOCC1 ZINC000065010804 525944688 /nfs/dbraw/zinc/94/46/88/525944688.db2.gz ZTMNNHIMZNKUGJ-UHFFFAOYSA-N 0 2 476.982 4.593 50 0 JJAALN O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000016734218 526838449 /nfs/dbraw/zinc/83/84/49/526838449.db2.gz DYFOYFYHPYACAC-MDZRGWNJSA-N 0 2 470.856 4.765 50 0 JJAALN O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000016734220 526838478 /nfs/dbraw/zinc/83/84/78/526838478.db2.gz DYFOYFYHPYACAC-GPMSIDNRSA-N 0 2 470.856 4.765 50 0 JJAALN Cc1sc(-c2nc(-c3cccc(F)c3)no2)cc1S(=O)(=O)Nc1ccc(Cl)cn1 ZINC000046141487 526864420 /nfs/dbraw/zinc/86/44/20/526864420.db2.gz OOFHEHIACYLDQN-UHFFFAOYSA-N 0 2 450.904 4.762 50 0 JJAALN O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000016097073 527254169 /nfs/dbraw/zinc/25/41/69/527254169.db2.gz GUDNETKRVPCLBD-UHFFFAOYSA-N 0 2 457.360 4.595 50 0 JJAALN Nc1c2cc3c(nc2sc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)CCCCC3 ZINC000006238724 527437906 /nfs/dbraw/zinc/43/79/06/527437906.db2.gz UYHUUNKZUPGNKP-UHFFFAOYSA-N 0 2 499.643 4.657 50 0 JJAALN O=C(/C=C\c1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000022535991 527655301 /nfs/dbraw/zinc/65/53/01/527655301.db2.gz PBLRNWDQFKUMEU-WAPJZHGLSA-N 0 2 454.360 4.903 50 0 JJAALN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000691995 553759135 /nfs/dbraw/zinc/75/91/35/553759135.db2.gz ISUYAIPUMKIHJN-UHFFFAOYSA-N 0 2 485.414 4.615 50 0 JJAALN CCCN(CCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000986420 553893404 /nfs/dbraw/zinc/89/34/04/553893404.db2.gz FGVNWTMMQIUWCD-UHFFFAOYSA-N 0 2 465.424 4.605 50 0 JJAALN CCOC(=O)[C@](NC(=O)c1ccc(Cl)cc1Cl)(Nc1ccc(F)cc1F)C(F)(F)F ZINC000002050616 554010823 /nfs/dbraw/zinc/01/08/23/554010823.db2.gz SPSKWGGNDXFMAJ-QGZVFWFLSA-N 0 2 471.209 4.935 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1Cl ZINC000002207080 554093128 /nfs/dbraw/zinc/09/31/28/554093128.db2.gz YFENRBFHFIRRQJ-UHFFFAOYSA-N 0 2 458.902 4.975 50 0 JJAALN COC(=O)c1c(C)c(C)sc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000002328273 554150070 /nfs/dbraw/zinc/15/00/70/554150070.db2.gz YZHUZCDFHIWZNP-UHFFFAOYSA-N 0 2 482.587 4.948 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002418117 554196523 /nfs/dbraw/zinc/19/65/23/554196523.db2.gz SBEOGRNHTYSASG-UHFFFAOYSA-N 0 2 468.966 4.747 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1OC ZINC000002449006 554216112 /nfs/dbraw/zinc/21/61/12/554216112.db2.gz HHXAHGDAYONWOL-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN O=C([O-])[C@H](Cc1c[nH+]cn1COCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002555088 554235961 /nfs/dbraw/zinc/23/59/61/554235961.db2.gz CJBFCDKGOPEUOF-MHZLTWQESA-N 0 2 497.551 4.592 50 0 JJAALN Cc1nn(Cc2cccc(C(F)(F)F)c2)c(C)c1NS(=O)(=O)c1c(C)nn(C(F)F)c1C ZINC000002804290 554355115 /nfs/dbraw/zinc/35/51/15/554355115.db2.gz CVVKWMYCFQTXHM-UHFFFAOYSA-N 0 2 477.459 4.576 50 0 JJAALN Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NS(=O)(=O)c1ccc(Br)s1 ZINC000002804721 554355555 /nfs/dbraw/zinc/35/55/55/554355555.db2.gz XUUFWLQNQQBDQP-UHFFFAOYSA-N 0 2 478.796 4.966 50 0 JJAALN CCCCCNC(=O)c1ccc(Cn2c(=O)c3cc(OCC)c(OCC)cc3[nH]c2=S)cc1 ZINC000003010217 554423103 /nfs/dbraw/zinc/42/31/03/554423103.db2.gz 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O=C(Cc1ccc(NS(=O)(=O)c2ccc(Cl)cc2F)cc1)NCCc1c[nH]c2ccccc12 ZINC000009337273 555104927 /nfs/dbraw/zinc/10/49/27/555104927.db2.gz ZDCCRCLJFMAOPR-UHFFFAOYSA-N 0 2 485.968 4.663 50 0 JJAALN Cc1nc(COc2ccccc2C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cs1 ZINC000009367448 555129694 /nfs/dbraw/zinc/12/96/94/555129694.db2.gz XJTFKEGWMMTSOA-UHFFFAOYSA-N 0 2 486.600 4.540 50 0 JJAALN CCOC(=O)c1cccc(NC(=O)c2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000009421832 555187731 /nfs/dbraw/zinc/18/77/31/555187731.db2.gz NDGVNBLIOOBUCK-UHFFFAOYSA-N 0 2 481.555 4.526 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccccc4F)S3)[C@H](c3ccco3)C2)cc1 ZINC000009640111 555349685 /nfs/dbraw/zinc/34/96/85/555349685.db2.gz BYHIMXONRWDROJ-RBBKRZOGSA-N 0 2 492.532 4.605 50 0 JJAALN COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000009645797 555358534 /nfs/dbraw/zinc/35/85/34/555358534.db2.gz HEHGEGYGBSXOSO-UHFFFAOYSA-N 0 2 467.952 4.673 50 0 JJAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)C34CC5C[C@@](C)(C3)C[C@](C)(C5)C4)cc2)s1 ZINC000013282982 555371107 /nfs/dbraw/zinc/37/11/07/555371107.db2.gz DDYLJNNIUQJECL-TURSSXEVSA-N 0 2 474.652 4.836 50 0 JJAALN O=C(C[C@@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000009578446 555379547 /nfs/dbraw/zinc/37/95/47/555379547.db2.gz BHWAHSVLBAIMKB-IBGZPJMESA-N 0 2 488.972 4.544 50 0 JJAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000009578446 555379552 /nfs/dbraw/zinc/37/95/52/555379552.db2.gz BHWAHSVLBAIMKB-IBGZPJMESA-N 0 2 488.972 4.544 50 0 JJAALN COC(=O)c1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349301 555379519 /nfs/dbraw/zinc/37/95/19/555379519.db2.gz SBPOBISYGRHXHL-UHFFFAOYSA-N 0 2 482.543 4.528 50 0 JJAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1)Nc1ccc(OC(F)(F)F)cc1 ZINC000009828530 555526100 /nfs/dbraw/zinc/52/61/00/555526100.db2.gz NIXROVQFZJOGIZ-UHFFFAOYSA-N 0 2 491.900 4.677 50 0 JJAALN COc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3)c(Nc3cc(C)ccc3OC)nc2c1 ZINC000009858100 555559608 /nfs/dbraw/zinc/55/96/08/555559608.db2.gz JJJGJBKAWYRZIC-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN COc1ccc(N2C(=O)CC[C@H](C(=O)Nc3cc(OC)ccc3OC)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020113728 555651115 /nfs/dbraw/zinc/65/11/15/555651115.db2.gz WVWHHBSGVRJZAW-NVQXNPDNSA-N 0 2 478.520 4.975 50 0 JJAALN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1cc(F)ccc1F)c1nnc(-c2cccs2)o1 ZINC000022196295 555883882 /nfs/dbraw/zinc/88/38/82/555883882.db2.gz NSZWYJBUKGOKQO-GFCCVEGCSA-N 0 2 491.497 4.795 50 0 JJAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)NCc1ccccc1Cl ZINC000012112469 555908844 /nfs/dbraw/zinc/90/88/44/555908844.db2.gz WOTHWKVIJXQMBY-UHFFFAOYSA-N 0 2 498.029 4.971 50 0 JJAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)NCc1ccccc1Cl ZINC000012112469 555908847 /nfs/dbraw/zinc/90/88/47/555908847.db2.gz WOTHWKVIJXQMBY-UHFFFAOYSA-N 0 2 498.029 4.971 50 0 JJAALN COc1ccccc1NC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1S(=O)(=O)c1ccccc1 ZINC000012112519 555909191 /nfs/dbraw/zinc/90/91/91/555909191.db2.gz JREMTERAHKRAQJ-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN COc1ccccc1NC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000012112519 555909194 /nfs/dbraw/zinc/90/91/94/555909194.db2.gz JREMTERAHKRAQJ-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN CCc1nc2sc([C@@H](c3ccccc3Cl)N3CC[NH+](Cc4ccccc4)CC3)c([O-])n2n1 ZINC000022854693 555961191 /nfs/dbraw/zinc/96/11/91/555961191.db2.gz HECRRTYIHTZJCW-OAQYLSRUSA-N 0 2 468.026 4.619 50 0 JJAALN CCOc1ccccc1C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862102 556035208 /nfs/dbraw/zinc/03/52/08/556035208.db2.gz PXJOFPCXUUWAJD-UHFFFAOYSA-N 0 2 453.545 4.748 50 0 JJAALN COc1ccccc1/C=C/C(=O)Nc1ccc(Cl)c(S(=O)(=O)Nc2ccccc2OC)c1 ZINC000012564201 556059796 /nfs/dbraw/zinc/05/97/96/556059796.db2.gz AGWJEODUGBPCSU-SDNWHVSQSA-N 0 2 472.950 4.810 50 0 JJAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000016944286 556182344 /nfs/dbraw/zinc/18/23/44/556182344.db2.gz GGDRMKGZRIVKSM-UHFFFAOYSA-N 0 2 467.938 4.786 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000016956617 556187296 /nfs/dbraw/zinc/18/72/96/556187296.db2.gz CFXQTJMNKFZQKM-UHFFFAOYSA-N 0 2 462.575 4.711 50 0 JJAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC ZINC000017186280 556235489 /nfs/dbraw/zinc/23/54/89/556235489.db2.gz HWCFNAAYDFUGQA-IQCGEYIDSA-N 0 2 496.567 4.865 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)c(OC)c1 ZINC000017206111 556240707 /nfs/dbraw/zinc/24/07/07/556240707.db2.gz AJGJXHVDWGKUGL-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN CCN(CC)C(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1Cl ZINC000027397336 556278120 /nfs/dbraw/zinc/27/81/20/556278120.db2.gz YRZRSIOOXNGUGL-UHFFFAOYSA-N 0 2 492.022 4.937 50 0 JJAALN Cn1c(=O)c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018197334 556304054 /nfs/dbraw/zinc/30/40/54/556304054.db2.gz CBLBXNUBHLQNPY-UHFFFAOYSA-N 0 2 472.928 4.635 50 0 JJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1cc(OC)ccc1OC ZINC000008605385 562946697 /nfs/dbraw/zinc/94/66/97/562946697.db2.gz SQDHEUCRJQNXLJ-UHFFFAOYSA-N 0 2 461.561 4.718 50 0 JJAALN O=S(=O)(Nc1ccc(Cn2cnc(-c3nc(-c4cccc(F)c4)no3)c2)cc1)c1ccccc1F ZINC000032974789 569605918 /nfs/dbraw/zinc/60/59/18/569605918.db2.gz PKGVBFMAPZGGEY-UHFFFAOYSA-N 0 2 493.495 4.727 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3c(C)cccc3C)s2)c1NC(=O)C1CC1 ZINC000033306603 569622520 /nfs/dbraw/zinc/62/25/20/569622520.db2.gz BJNPMMQHACQTED-PKNBQFBNSA-N 0 2 457.577 4.981 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cccc(C)c3C)s2)c1NC(=O)C1CC1 ZINC000033306602 569622596 /nfs/dbraw/zinc/62/25/96/569622596.db2.gz XBZJBESAQDEZPW-PKNBQFBNSA-N 0 2 457.577 4.981 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cccc(Cl)c2Cl)[nH]c1=O ZINC000064687487 569623808 /nfs/dbraw/zinc/62/38/08/569623808.db2.gz VWPPSRRHTSTLAX-UHFFFAOYSA-N 0 2 492.388 4.857 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000064774503 569626498 /nfs/dbraw/zinc/62/64/98/569626498.db2.gz KKYZYCHXZIIEOT-CYBMUJFWSA-N 0 2 471.970 4.592 50 0 JJAALN Cc1cc(Cl)ccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774569 569626742 /nfs/dbraw/zinc/62/67/42/569626742.db2.gz CZIYLWPAWAWPFC-UHFFFAOYSA-N 0 2 471.970 4.531 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000064774601 569626918 /nfs/dbraw/zinc/62/69/18/569626918.db2.gz ATEXCXJSUDGCOV-ZDUSSCGKSA-N 0 2 471.970 4.611 50 0 JJAALN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c(C)c1 ZINC000064774738 569626998 /nfs/dbraw/zinc/62/69/98/569626998.db2.gz OYGFQHOJRDFCRV-UHFFFAOYSA-N 0 2 485.569 4.844 50 0 JJAALN Cc1ccccc1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000064774727 569627084 /nfs/dbraw/zinc/62/70/84/569627084.db2.gz HGMQXGIZHWIUOD-QGZVFWFLSA-N 0 2 485.569 4.924 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)sc1C(=O)N1CCCCC1 ZINC000065117146 569666963 /nfs/dbraw/zinc/66/69/63/569666963.db2.gz BKGUJAXVFHSQGN-UHFFFAOYSA-N 0 2 483.587 4.885 50 0 JJAALN Cc1ccc(N2C[C@@H](c3nc(-c4ccc(NS(=O)(=O)c5cccs5)cc4)no3)CC2=O)cc1C ZINC000065319132 569673730 /nfs/dbraw/zinc/67/37/30/569673730.db2.gz RWIWWYHURWWVGT-SFHVURJKSA-N 0 2 494.598 4.736 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000035377978 569685493 /nfs/dbraw/zinc/68/54/93/569685493.db2.gz HOQRIYIZGOJCQJ-LJQANCHMSA-N 0 2 465.579 4.719 50 0 JJAALN COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113796 569732829 /nfs/dbraw/zinc/73/28/29/569732829.db2.gz ACOZWWFXOHEARO-HXUWFJFHSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(O)c(Cl)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115294 569734266 /nfs/dbraw/zinc/73/42/66/569734266.db2.gz VQKNUIJLKFHAMG-HNNXBMFYSA-N 0 2 466.873 4.925 50 0 biogenic JJAALN COC(=O)C[C@H](c1coc2ccc(C)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115175 569734315 /nfs/dbraw/zinc/73/43/15/569734315.db2.gz YYAQERBHFOKGLQ-LJQANCHMSA-N 0 2 498.487 4.981 50 0 biogenic JJAALN COC(=O)C[C@H](c1coc2ccccc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116369 569735264 /nfs/dbraw/zinc/73/52/64/569735264.db2.gz NDDLRXGOLQIIJP-LJQANCHMSA-N 0 2 484.460 4.673 50 0 biogenic JJAALN COC(=O)C[C@@H](c1coc2ccccc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096116368 569735321 /nfs/dbraw/zinc/73/53/21/569735321.db2.gz NDDLRXGOLQIIJP-IBGZPJMESA-N 0 2 484.460 4.673 50 0 biogenic JJAALN COC(=O)C[C@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096222719 569739700 /nfs/dbraw/zinc/73/97/00/569739700.db2.gz DBTABEQCFLISOR-CYBMUJFWSA-N 0 2 460.467 4.676 50 0 biogenic JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccc(Cl)cc1)=N2)c1ccccc1 ZINC000101006090 569778937 /nfs/dbraw/zinc/77/89/37/569778937.db2.gz KMBVVBWICBOMHY-OAQYLSRUSA-N 0 2 481.940 4.927 50 0 JJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)N1CCN(c2ccccc2)CC1 ZINC000101505342 569801133 /nfs/dbraw/zinc/80/11/33/569801133.db2.gz MCSIEOKZKPOZBN-UHFFFAOYSA-N 0 2 487.629 4.513 50 0 JJAALN COc1ccc(NC(=O)c2sc(-n3[nH]c(C)c(Cc4ccc(C)cc4)c3=O)nc2C)c(OC)c1 ZINC000101832428 569805642 /nfs/dbraw/zinc/80/56/42/569805642.db2.gz LSAQCRPEDGBMPH-UHFFFAOYSA-N 0 2 478.574 4.820 50 0 JJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccccc3Cl)c2=O)sc1C(=O)NCc1ccccc1 ZINC000101832585 569805672 /nfs/dbraw/zinc/80/56/72/569805672.db2.gz MPLBSDDTRHEWND-UHFFFAOYSA-N 0 2 452.967 4.825 50 0 JJAALN Cc1nc(N2N=C(C)C(Cc3ccccc3Cl)C2=O)sc1C(=O)NCc1ccccc1 ZINC000101832585 569805673 /nfs/dbraw/zinc/80/56/73/569805673.db2.gz MPLBSDDTRHEWND-UHFFFAOYSA-N 0 2 452.967 4.825 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@@H](c3ccc(C)cc3)C2)cc1 ZINC000101835995 569805942 /nfs/dbraw/zinc/80/59/42/569805942.db2.gz CWTAEKRQHYYERM-HSZRJFAPSA-N 0 2 457.559 4.752 50 0 JJAALN O=C(C[C@H](c1cccnc1)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2)N1CCCCC1 ZINC000253408256 570097423 /nfs/dbraw/zinc/09/74/23/570097423.db2.gz KOCVIUIJJJYIAH-HXUWFJFHSA-N 0 2 470.525 4.801 50 0 JJAALN O=C(C[C@H](c1cccnc1)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21)N1CCCCC1 ZINC000253408256 570097424 /nfs/dbraw/zinc/09/74/24/570097424.db2.gz KOCVIUIJJJYIAH-HXUWFJFHSA-N 0 2 470.525 4.801 50 0 JJAALN COc1ccc2occ([C@@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)c2c1 ZINC000263585058 570170805 /nfs/dbraw/zinc/17/08/05/570170805.db2.gz DQNJMSXFGSMEPP-KRWDZBQOSA-N 0 2 476.868 4.833 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)no1 ZINC000001027638 194005178 /nfs/dbraw/zinc/00/51/78/194005178.db2.gz KWQMZHAIBCXEGR-UHFFFAOYSA-N 0 2 496.781 4.545 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC ZINC000001158149 194053551 /nfs/dbraw/zinc/05/35/51/194053551.db2.gz QRWZYIDNYQSCIM-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN Cc1cccc(CN2c3ccc(Br)cc3[C@](O)(CC(=O)c3ccccc3)C2=O)c1 ZINC000001320492 194084130 /nfs/dbraw/zinc/08/41/30/194084130.db2.gz SKEQLMHWGXZKQW-XMMPIXPASA-N 0 2 450.332 4.765 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(OC)cc3[C@H]2c2ccc(OC)cc2)cc1 ZINC000001322394 194085168 /nfs/dbraw/zinc/08/51/68/194085168.db2.gz PJXNXWDXXZCELD-AREMUKBSSA-N 0 2 461.514 4.568 50 0 biogenic JJAALN CCOC(=O)c1ccc(N2C(=O)Cc3cc(OC)c(OC)cc3[C@@H]2c2ccc(OC)cc2)cc1 ZINC000001322393 194085175 /nfs/dbraw/zinc/08/51/75/194085175.db2.gz PJXNXWDXXZCELD-SANMLTNESA-N 0 2 461.514 4.568 50 0 biogenic JJAALN CC(NCc1ccccc1C(F)(F)F)=C1C(=O)NC(=O)N(c2cc(Cl)ccc2Cl)C1=O ZINC000001407349 194116087 /nfs/dbraw/zinc/11/60/87/194116087.db2.gz MBOUTPKCCVOHGE-MHWRWJLKSA-N 0 2 472.250 4.659 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OCC ZINC000003010257 194203600 /nfs/dbraw/zinc/20/36/00/194203600.db2.gz NGKYWWUOCXWKGR-UHFFFAOYSA-N 0 2 493.629 4.953 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Br)cc1)c1ccccc1 ZINC000003130912 194229826 /nfs/dbraw/zinc/22/98/26/194229826.db2.gz UJFKIUGNHHMDQZ-UHFFFAOYSA-N 0 2 455.337 4.937 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccccc1OCc1ccc(F)cc1 ZINC000003248506 194251218 /nfs/dbraw/zinc/25/12/18/194251218.db2.gz OUABOFBIHYGRDH-UHFFFAOYSA-N 0 2 483.546 4.914 50 0 JJAALN O=C(Nc1ccc(F)cc1)c1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc(F)cc2)c1=O ZINC000003251950 194252234 /nfs/dbraw/zinc/25/22/34/194252234.db2.gz KTDHEMUQUAXXRQ-UHFFFAOYSA-N 0 2 480.854 4.958 50 0 JJAALN CCOC(=O)c1sc(-c2ccc(F)cc2)cc1NS(=O)(=O)c1ccc(C(=O)OCC)cc1 ZINC000003384037 194310138 /nfs/dbraw/zinc/31/01/38/194310138.db2.gz VKTAFRBVHSDTHY-UHFFFAOYSA-N 0 2 477.535 4.708 50 0 JJAALN CCOc1ccc(Br)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1OCCOC ZINC000003458829 194330335 /nfs/dbraw/zinc/33/03/35/194330335.db2.gz MMAOLFYGVQEYPO-UHFFFAOYSA-N 0 2 498.317 4.693 50 0 JJAALN CCOc1cc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1C ZINC000003642626 194347545 /nfs/dbraw/zinc/34/75/45/194347545.db2.gz MKHFUVFCQDZCDM-QFBILLFUSA-N 0 2 452.370 4.523 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn54)cs3)cc2)no1 ZINC000006024080 194410971 /nfs/dbraw/zinc/41/09/71/194410971.db2.gz MAVHVQUHVSZEME-UHFFFAOYSA-N 0 2 472.577 4.669 50 0 JJAALN CCOc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1 ZINC000009892669 195016544 /nfs/dbraw/zinc/01/65/44/195016544.db2.gz XXYXBZORCZMQDQ-UHFFFAOYSA-N 0 2 462.546 4.811 50 0 JJAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccccc1C ZINC000009892687 195016735 /nfs/dbraw/zinc/01/67/35/195016735.db2.gz TVYZRAVIFSOLBU-UHFFFAOYSA-N 0 2 462.546 4.730 50 0 JJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NC4CCCC4)cc3)c(=O)c2cc1OCC ZINC000020644631 195194353 /nfs/dbraw/zinc/19/43/53/195194353.db2.gz UKLLQDCPVZPJDV-UHFFFAOYSA-N 0 2 467.591 4.577 50 0 JJAALN COc1cc([C@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(N(C)C)cc2)ccc1O ZINC000020724474 195206938 /nfs/dbraw/zinc/20/69/38/195206938.db2.gz VCNBICRISRIBJO-VWLOTQADSA-N 0 2 458.493 4.746 50 0 JJAALN COc1ccc(N2C(=O)c3[nH]nc(-c4cccc(OC)c4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020745380 195215142 /nfs/dbraw/zinc/21/51/42/195215142.db2.gz QUJBRRBDZICBMM-RUZDIDTESA-N 0 2 457.486 4.558 50 0 JJAALN Cn1c(CCc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)nc2ccccc21 ZINC000021357408 195297981 /nfs/dbraw/zinc/29/79/81/195297981.db2.gz IAIZCFWGNLQPJF-UHFFFAOYSA-N 0 2 476.421 4.983 50 0 JJAALN CC(=O)c1ccc(NS(=O)(=O)c2ccc(C=Cc3onc(C)c3NC(=O)C3CC3)s2)cc1 ZINC000033306589 518386388 /nfs/dbraw/zinc/38/63/88/518386388.db2.gz RVJPREUOMYHKLM-PKNBQFBNSA-N 0 2 471.560 4.567 50 0 JJAALN CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(C)c(Cl)c2)s1 ZINC000033306428 519702273 /nfs/dbraw/zinc/70/22/73/519702273.db2.gz UYJBZCWQVPNWRY-SOFGYWHQSA-N 0 2 451.957 4.936 50 0 JJAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2ccc(F)c(F)c2)s1 ZINC000033306564 521195827 /nfs/dbraw/zinc/19/58/27/521195827.db2.gz VWSHODGNQWXBFT-VMPITWQZSA-N 0 2 453.492 4.642 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4cccs4)c3[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000008595446 521484541 /nfs/dbraw/zinc/48/45/41/521484541.db2.gz UGNPGLJGCKPZTB-HSZRJFAPSA-N 0 2 475.526 4.779 50 0 aggregator JJAALN CC[C@@H](Sc1nnc(-c2cccc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccccc1Cl ZINC000044803269 523086233 /nfs/dbraw/zinc/08/62/33/523086233.db2.gz GTGXWVZEEQYPGV-QGZVFWFLSA-N 0 2 471.970 4.674 50 0 JJAALN COc1ccc(C)cc1NS(=O)(=O)c1c2oc(C(=O)N3CCCC3)c(C)c2cc(C)c1C ZINC000065010542 523844040 /nfs/dbraw/zinc/84/40/40/523844040.db2.gz JSNUJKXHGRGODX-UHFFFAOYSA-N 0 2 456.564 4.712 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(-c3nc(-c4ccccc4)no3)sc2C)c1 ZINC000046141266 524870730 /nfs/dbraw/zinc/87/07/30/524870730.db2.gz NHHGWNMIOMANOO-UHFFFAOYSA-N 0 2 457.533 4.592 50 0 JJAALN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc(Br)cc1 ZINC000012508033 525331674 /nfs/dbraw/zinc/33/16/74/525331674.db2.gz MTBPYUBLKUCWPG-CYBMUJFWSA-N 0 2 465.394 4.802 50 0 JJAALN COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cc(OC)ccc4OC)cc3)sc2c1 ZINC000033169197 525655240 /nfs/dbraw/zinc/65/52/40/525655240.db2.gz FSZKEQLTZWBYFB-UHFFFAOYSA-N 0 2 456.545 4.790 50 0 JJAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)cc(F)c3F)n2)c(C)c1C ZINC000020293939 525673761 /nfs/dbraw/zinc/67/37/61/525673761.db2.gz POFSGNQRJMFGQA-UHFFFAOYSA-N 0 2 455.477 4.831 50 0 JJAALN COc1cccc(NC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)c1 ZINC000013349343 526195693 /nfs/dbraw/zinc/19/56/93/526195693.db2.gz ZYFLJDSTXMOHMD-UHFFFAOYSA-N 0 2 454.533 4.750 50 0 JJAALN O=C(C1=C[C@H]2C=C(Br)C=C[C@H]2OC1=O)N1CCS[C@@H]1c1ccc2c3c(cccc31)CC2 ZINC000015686338 526279165 /nfs/dbraw/zinc/27/91/65/526279165.db2.gz DQBJPQJPOVXEGN-QVJSAIJNSA-N 0 2 494.410 4.829 50 0 JJAALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C\c1ccc(OCc2ccc(Cl)cc2Cl)cc1 ZINC000001182333 527047664 /nfs/dbraw/zinc/04/76/64/527047664.db2.gz DULIHBYTPQLNJI-JAIQZWGSSA-N 0 2 483.307 4.944 50 0 JJAALN O=S(=O)(Nc1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)cc1)c1cccs1 ZINC000033122919 527246234 /nfs/dbraw/zinc/24/62/34/527246234.db2.gz FCKSOFJZFCDFFR-UHFFFAOYSA-N 0 2 450.545 4.865 50 0 JJAALN Cc1cccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)c1 ZINC000000639773 553723165 /nfs/dbraw/zinc/72/31/65/553723165.db2.gz XATKCAAISXHLNN-UHFFFAOYSA-N 0 2 471.387 4.903 50 0 JJAALN CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)sc(C)c1-c1ccc(OC)cc1 ZINC000000662923 553740330 /nfs/dbraw/zinc/74/03/30/553740330.db2.gz GJYMRPRAEJAUIN-UHFFFAOYSA-N 0 2 488.587 4.668 50 0 JJAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Oc4ccccc4)c3)cc2)s1 ZINC000000940871 553876760 /nfs/dbraw/zinc/87/67/60/553876760.db2.gz TWWCYYKUOUYNKM-UHFFFAOYSA-N 0 2 480.571 4.946 50 0 JJAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000002427993 554203069 /nfs/dbraw/zinc/20/30/69/554203069.db2.gz DFLLUFDJTUPDMW-UHFFFAOYSA-N 0 2 462.531 4.659 50 0 JJAALN O=C(Nc1nc(-c2cccs2)cs1)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000002476091 554225188 /nfs/dbraw/zinc/22/51/88/554225188.db2.gz DZTZMQIZCUWYLB-UHFFFAOYSA-N 0 2 481.624 4.871 50 0 JJAALN Cc1cc(C(F)(F)F)nn1CCc1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1 ZINC000002731132 554315281 /nfs/dbraw/zinc/31/52/81/554315281.db2.gz XQKOKUJVOKRIRR-UHFFFAOYSA-N 0 2 467.908 4.946 50 0 JJAALN Fc1cccc(Cl)c1Cn1ccc(Nc2nnc(Cn3ccc(C(F)(F)F)n3)s2)n1 ZINC000002809673 554359978 /nfs/dbraw/zinc/35/99/78/554359978.db2.gz HAZBYBNGELBVJX-UHFFFAOYSA-N 0 2 457.844 4.583 50 0 JJAALN COc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)n2)cc1OC ZINC000002885575 554406429 /nfs/dbraw/zinc/40/64/29/554406429.db2.gz KVJLCIVIRQLHNO-UHFFFAOYSA-N 0 2 472.548 4.668 50 0 JJAALN CCCC[C@H](CC)CNC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975397 554415330 /nfs/dbraw/zinc/41/53/30/554415330.db2.gz LRWDKHBCGFYLLM-INIZCTEOSA-N 0 2 467.591 4.782 50 0 JJAALN COc1ccccc1Cn1c(=O)c2ccc(C(=O)N3CC=C(c4ccccc4)CC3)cc2[nH]c1=S ZINC000003051993 554424834 /nfs/dbraw/zinc/42/48/34/554424834.db2.gz SQKYDRHSVCKICX-UHFFFAOYSA-N 0 2 483.593 4.672 50 0 JJAALN C[C@H](OC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1)C(=O)Nc1ccc(F)cc1 ZINC000006093628 554505010 /nfs/dbraw/zinc/50/50/10/554505010.db2.gz DYFDSFJKIMVSAG-LBPRGKRZSA-N 0 2 482.942 4.525 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(C)cc4)S3)[C@@H](c3ccco3)C2)cc1 ZINC000008745511 554648717 /nfs/dbraw/zinc/64/87/17/554648717.db2.gz DZRWVGMYTCEGKG-FYYLOGMGSA-N 0 2 488.569 4.775 50 0 JJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@H]3CCCC[C@@H]3C)c(=O)c2c1 ZINC000008813239 554695378 /nfs/dbraw/zinc/69/53/78/554695378.db2.gz XLZCAPQLVQVESO-XOBRGWDASA-N 0 2 488.009 4.599 50 0 JJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2ncc(C(=O)N[C@H]3CCCC[C@@H]3C)c(O)c2c1 ZINC000008813239 554695379 /nfs/dbraw/zinc/69/53/79/554695379.db2.gz XLZCAPQLVQVESO-XOBRGWDASA-N 0 2 488.009 4.599 50 0 JJAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc(NC(C)=O)cc3)nc2c1 ZINC000009111089 554898550 /nfs/dbraw/zinc/89/85/50/554898550.db2.gz JMYYAYUGVOCACC-UHFFFAOYSA-N 0 2 497.964 4.795 50 0 JJAALN CC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccco3)=NC2=O)cc1 ZINC000009318013 555093104 /nfs/dbraw/zinc/09/31/04/555093104.db2.gz XITYIUJDLVCGEG-WIYYLYMNSA-N 0 2 492.582 4.722 50 0 JJAALN COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)c(Cl)c1 ZINC000009320542 555095159 /nfs/dbraw/zinc/09/51/59/555095159.db2.gz RBMKXGDZYLTTAB-UHFFFAOYSA-N 0 2 451.953 4.973 50 0 JJAALN C[C@@H](NC(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)s2)cc1)c1ccc(-n2cc[nH+]c2)cc1 ZINC000009468658 555248943 /nfs/dbraw/zinc/24/89/43/555248943.db2.gz FVGHGPYRNROAGN-OAHLLOKOSA-N 0 2 487.006 4.879 50 0 JJAALN Cc1ccc(NS(=O)(=O)c2cccs2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1 ZINC000009493905 555277101 /nfs/dbraw/zinc/27/71/01/555277101.db2.gz SJOYEVUJOCIVRA-UHFFFAOYSA-N 0 2 476.523 4.677 50 0 JJAALN O=c1nc(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)[nH]c2ccsc21 ZINC000009513309 555303748 /nfs/dbraw/zinc/30/37/48/555303748.db2.gz FYSGKORXNXBGRI-UHFFFAOYSA-N 0 2 450.589 4.877 50 0 JJAALN O=C(C[C@H]1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000009578443 555379496 /nfs/dbraw/zinc/37/94/96/555379496.db2.gz BHWAHSVLBAIMKB-LJQANCHMSA-N 0 2 488.972 4.544 50 0 JJAALN O=C(CC1SC(N2CCCCC2)=NC1=O)Nc1cccc(C(=O)Nc2ccc(F)c(Cl)c2)c1 ZINC000009578443 555379499 /nfs/dbraw/zinc/37/94/99/555379499.db2.gz BHWAHSVLBAIMKB-LJQANCHMSA-N 0 2 488.972 4.544 50 0 JJAALN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)Nc3nc4c(s3)Cc3ccccc3-4)cc2)C1 ZINC000013374523 555392966 /nfs/dbraw/zinc/39/29/66/555392966.db2.gz DIPRTNQBIBCYSS-IYBDPMFKSA-N 0 2 467.616 4.633 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009679542 555406360 /nfs/dbraw/zinc/40/63/60/555406360.db2.gz DUWRFRVALVAEFP-XMMPIXPASA-N 0 2 473.485 4.613 50 0 JJAALN O=C(CCCc1nc2ccccc2s1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009592341 555406658 /nfs/dbraw/zinc/40/66/58/555406658.db2.gz JKJXVBXKVSSYFY-UHFFFAOYSA-N 0 2 458.590 4.515 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(Br)c(C)c3)cs2)cc1 ZINC000009828601 555526389 /nfs/dbraw/zinc/52/63/89/555526389.db2.gz XLHRYKIALXYGGE-UHFFFAOYSA-N 0 2 480.409 4.504 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4nc5ccccc5s4)cc3s2)cc1 ZINC000013723416 555599118 /nfs/dbraw/zinc/59/91/18/555599118.db2.gz FZMZZSBGYWDNBD-UHFFFAOYSA-N 0 2 496.595 4.968 50 0 JJAALN CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 ZINC000013760707 555612528 /nfs/dbraw/zinc/61/25/28/555612528.db2.gz PCMXVTVLQVGYLX-UHFFFAOYSA-N 0 2 470.485 4.693 50 0 JJAALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013816975 555629707 /nfs/dbraw/zinc/62/97/07/555629707.db2.gz LKPFPQXCCSAXQQ-OAQYLSRUSA-N 0 2 462.469 4.870 50 0 JJAALN COc1ccc(NC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112524 555909235 /nfs/dbraw/zinc/90/92/35/555909235.db2.gz GENSUBHVSAWGGE-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112524 555909240 /nfs/dbraw/zinc/90/92/40/555909240.db2.gz GENSUBHVSAWGGE-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN Cc1ccc(CNC(=O)CSc2[nH]c(-c3ccc(C)cc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112520 555909380 /nfs/dbraw/zinc/90/93/80/555909380.db2.gz BJEYDCLDXBMUTD-UHFFFAOYSA-N 0 2 491.638 4.935 50 0 JJAALN Cc1ccc(CNC(=O)CSc2nc(-c3ccc(C)cc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112520 555909382 /nfs/dbraw/zinc/90/93/82/555909382.db2.gz BJEYDCLDXBMUTD-UHFFFAOYSA-N 0 2 491.638 4.935 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)[C@H](C)Oc4ccccc4)cc3s2)cc1 ZINC000015861938 556034538 /nfs/dbraw/zinc/03/45/38/556034538.db2.gz RYDADTKOZHLXPK-INIZCTEOSA-N 0 2 467.572 4.812 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)[C@@H](C)Oc4ccccc4)cc3s2)cc1 ZINC000015861937 556034564 /nfs/dbraw/zinc/03/45/64/556034564.db2.gz RYDADTKOZHLXPK-MRXNPFEDSA-N 0 2 467.572 4.812 50 0 JJAALN C[C@H](Oc1ccccc1)C(=O)Nc1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000015862120 556035128 /nfs/dbraw/zinc/03/51/28/556035128.db2.gz BRVHDBQRTXLOGD-HNNXBMFYSA-N 0 2 453.545 4.503 50 0 JJAALN COc1ccc(N2C(=O)C(O)=C(S(=O)(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1Cl ZINC000024193197 556126266 /nfs/dbraw/zinc/12/62/66/556126266.db2.gz PLMHRARXJNVQOU-FQEVSTJZSA-N 0 2 473.909 4.819 50 0 JJAALN CCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 ZINC000024193026 556126352 /nfs/dbraw/zinc/12/63/52/556126352.db2.gz QMDVMHJEINRKNY-MRXNPFEDSA-N 0 2 496.397 4.739 50 0 JJAALN CCCc1nnc(N2C(=O)C(O)=C(S(=O)(=O)c3ccc(C)cc3)[C@@H]2c2ccc(Cl)cc2)s1 ZINC000024193029 556126434 /nfs/dbraw/zinc/12/64/34/556126434.db2.gz KFESTHYKQLDTGU-SFHVURJKSA-N 0 2 490.006 4.784 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)cc1C ZINC000017207967 556241110 /nfs/dbraw/zinc/24/11/10/556241110.db2.gz JUCRFUXKZNRPSH-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000017208874 556241493 /nfs/dbraw/zinc/24/14/93/556241493.db2.gz WQXPPWBULBFTHC-UHFFFAOYSA-N 0 2 462.575 4.711 50 0 JJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1 ZINC000017249992 556247896 /nfs/dbraw/zinc/24/78/96/556247896.db2.gz QJGQJCSIYRPUDQ-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN Cc1nn(C)c2sc(C(=O)Nc3cc(Cl)ccc3NS(=O)(=O)c3ccccc3F)cc12 ZINC000031651519 556401132 /nfs/dbraw/zinc/40/11/32/556401132.db2.gz ZPWZCCPKGDMSMP-UHFFFAOYSA-N 0 2 478.958 4.789 50 0 JJAALN Cc1ccccc1S(=O)(=O)Nc1ccc([NH+]2CCC(Cc3ccccc3)CC2)cc1C(=O)[O-] ZINC000033007360 569615463 /nfs/dbraw/zinc/61/54/63/569615463.db2.gz LFDAHZTYQJQZAD-UHFFFAOYSA-N 0 2 464.587 4.953 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3ccc(F)cc3F)c(Sc3ccc(Cl)cc3)cc2n(C)c1=O ZINC000064580881 569620768 /nfs/dbraw/zinc/62/07/68/569620768.db2.gz QNUKDNBGOZWLJE-UHFFFAOYSA-N 0 2 495.960 4.761 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774538 569626507 /nfs/dbraw/zinc/62/65/07/569626507.db2.gz YKYMHDGZKWVKFY-MRXNPFEDSA-N 0 2 465.579 4.556 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C(C)C)cc2)[nH]c1=O ZINC000064774493 569626573 /nfs/dbraw/zinc/62/65/73/569626573.db2.gz LRDCCMYBKPUBQP-UHFFFAOYSA-N 0 2 465.579 4.674 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000064774521 569626577 /nfs/dbraw/zinc/62/65/77/569626577.db2.gz DMQBMSOXPNSVNO-CQSZACIVSA-N 0 2 485.997 4.901 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000064774504 569626599 /nfs/dbraw/zinc/62/65/99/569626599.db2.gz UJUKHGNNCBOXBE-ZDUSSCGKSA-N 0 2 471.970 4.592 50 0 JJAALN Cc1cccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c1C ZINC000064774625 569626886 /nfs/dbraw/zinc/62/68/86/569626886.db2.gz MEXKGGBVAOKYLI-MRXNPFEDSA-N 0 2 465.579 4.575 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774720 569626996 /nfs/dbraw/zinc/62/69/96/569626996.db2.gz PEEUAGXPAQHKAB-QGZVFWFLSA-N 0 2 489.960 4.895 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2ccc(Cl)cc2C)[nH]c1=O ZINC000064774922 569627153 /nfs/dbraw/zinc/62/71/53/569627153.db2.gz GFDDHQQBDDLRPK-UHFFFAOYSA-N 0 2 471.970 4.594 50 0 JJAALN Cc1c(S(=O)(=O)Nc2ncccc2C)cc(-c2nc(-c3ccc(Cl)cc3)cs2)n1C ZINC000065008736 569647942 /nfs/dbraw/zinc/64/79/42/569647942.db2.gz VOTABHIVIJTXHX-UHFFFAOYSA-N 0 2 458.996 5.282 50 0 JJAALN CC[C@@H](C)NC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059744 569654953 /nfs/dbraw/zinc/65/49/53/569654953.db2.gz PBIGGLKDHORUKT-CYBMUJFWSA-N 0 2 465.984 4.918 50 0 JJAALN COc1cc(NS(=O)(=O)c2cc(-c3nc(-c4ccc(Cl)cc4)no3)cs2)cc(OC)c1 ZINC000065097965 569661631 /nfs/dbraw/zinc/66/16/31/569661631.db2.gz NTPHVIKCBALHBP-UHFFFAOYSA-N 0 2 477.951 4.937 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccccc3C)c2)sc1C(=O)N1CCCCC1 ZINC000065117114 569667043 /nfs/dbraw/zinc/66/70/43/569667043.db2.gz GRGQQHJCINGFRQ-UHFFFAOYSA-N 0 2 461.634 4.915 50 0 JJAALN CC[C@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1c(C)cc(C)cc1C ZINC000035377888 569685323 /nfs/dbraw/zinc/68/53/23/569685323.db2.gz SEGJPWXZXYAVDO-IBGZPJMESA-N 0 2 465.579 4.637 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(C)cc2C)[nH]c1=O ZINC000035378011 569685711 /nfs/dbraw/zinc/68/57/11/569685711.db2.gz OLXFXQMDXBQBNH-IBGZPJMESA-N 0 2 465.579 4.719 50 0 JJAALN O=S(=O)(Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1)c1ccc(Cl)s1 ZINC000089774661 569719641 /nfs/dbraw/zinc/71/96/41/569719641.db2.gz PIZRFWJLBJQXGL-UHFFFAOYSA-N 0 2 463.389 4.657 50 0 JJAALN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115478 569734534 /nfs/dbraw/zinc/73/45/34/569734534.db2.gz CQBQVWJYIDYQBP-SFHVURJKSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115478 569734535 /nfs/dbraw/zinc/73/45/35/569734535.db2.gz CQBQVWJYIDYQBP-SFHVURJKSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100889123 569774408 /nfs/dbraw/zinc/77/44/08/569774408.db2.gz CITQZOIPEFZMOC-DQEYMECFSA-N 0 2 466.541 4.857 50 0 JJAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cc(Br)ccc1F ZINC000037133241 569781295 /nfs/dbraw/zinc/78/12/95/569781295.db2.gz SARWQHPTSDIWDI-UHFFFAOYSA-N 0 2 455.330 4.703 50 0 JJAALN Cn1c(CCc2ccccc2NS(=O)(=O)c2ccc(Br)s2)nc2ccccc21 ZINC000101090209 569782190 /nfs/dbraw/zinc/78/21/90/569782190.db2.gz YOWVWCJCYPAPAH-UHFFFAOYSA-N 0 2 476.421 4.983 50 0 JJAALN COc1cc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495092 569799994 /nfs/dbraw/zinc/79/99/94/569799994.db2.gz JAJNUMQAZHDWIN-LJQANCHMSA-N 0 2 499.614 4.543 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101836494 569806048 /nfs/dbraw/zinc/80/60/48/569806048.db2.gz AQPHBYXUFXWCLH-QFIPXVFZSA-N 0 2 461.522 4.582 50 0 JJAALN COc1ccc(NC(=O)CSc2nc(=O)c(Cc3ccccc3)c(O)n2-c2ccccc2C)cc1 ZINC000102534885 569814100 /nfs/dbraw/zinc/81/41/00/569814100.db2.gz BNCCTOQXZVGKGH-UHFFFAOYSA-N 0 2 487.581 4.577 50 0 JJAALN CCN(Cc1cccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CC)c3=O)c1)C(=O)OC(C)(C)C ZINC000103148654 569833372 /nfs/dbraw/zinc/83/33/72/569833372.db2.gz RHNBYSHHYNRITA-UHFFFAOYSA-N 0 2 482.606 4.714 50 0 JJAALN OC(c1cccs1)=C1[C@@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@]1(O)C(F)(F)F ZINC000103159695 569833494 /nfs/dbraw/zinc/83/34/94/569833494.db2.gz IXWCHYZBZNMLHS-WAOWUJCRSA-N 0 2 478.517 4.809 50 0 JJAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)ccc1O ZINC000253397695 570096145 /nfs/dbraw/zinc/09/61/45/570096145.db2.gz BOWHZSBVAAWGTA-OAHLLOKOSA-N 0 2 464.857 4.974 50 0 JJAALN Cn1c(=O)c([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21 ZINC000263585007 570170872 /nfs/dbraw/zinc/17/08/72/570170872.db2.gz DBBPEIJOTGLBGP-SFHVURJKSA-N 0 2 459.885 4.570 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)c(=O)c2cc1OCC ZINC000334158845 570184486 /nfs/dbraw/zinc/18/44/86/570184486.db2.gz CBIIPJALLZZUNP-YQVWRLOYSA-N 0 2 475.655 4.594 50 0 JJAALN COc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3cc(OC)ccc3C)nc2c1 ZINC000334163488 570185107 /nfs/dbraw/zinc/18/51/07/570185107.db2.gz UXJJXIALQHTYHJ-UHFFFAOYSA-N 0 2 484.965 5.153 50 0 JJAALN CC(C)OC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 ZINC000000997953 194000235 /nfs/dbraw/zinc/00/02/35/194000235.db2.gz DQMVFCUVFQOYDN-UHFFFAOYSA-N 0 2 458.399 4.755 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(C(C)(C)C)cc3)cc2)nc(C)n1 ZINC000001145139 194046973 /nfs/dbraw/zinc/04/69/73/194046973.db2.gz CKDRLPQLICHSCR-OVCLIPMQSA-N 0 2 464.591 4.844 50 0 JJAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000001242121 194078795 /nfs/dbraw/zinc/07/87/95/194078795.db2.gz SDOVZPGNGSHGKS-JJTGBXKASA-N 0 2 499.548 4.576 50 0 JJAALN COc1ccc(-c2n[nH]c3c2[C@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444563 194122331 /nfs/dbraw/zinc/12/23/31/194122331.db2.gz UXYAZPWGQPMJER-QFIPXVFZSA-N 0 2 461.319 4.993 50 0 JJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NC4CCCCC4)cc3)c(=O)c2cc1OCC ZINC000003010212 194203705 /nfs/dbraw/zinc/20/37/05/194203705.db2.gz AEXFDVOKXKEUAC-UHFFFAOYSA-N 0 2 481.618 4.967 50 0 JJAALN CN(C)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000003197350 194237774 /nfs/dbraw/zinc/23/77/74/194237774.db2.gz CECCAFZJBOOOOH-UHFFFAOYSA-N 0 2 453.955 4.894 50 0 JJAALN O=C(COc1cc(Cl)c(Cl)cc1Cl)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000003344226 194292091 /nfs/dbraw/zinc/29/20/91/194292091.db2.gz KOGPOKMXPBSIRE-UHFFFAOYSA-N 0 2 492.793 4.922 50 0 JJAALN Cc1cccn2cc(COc3ccccc3C(=O)NC[C@H](c3ccccc3)[NH+]3CCCC3)[nH+]c12 ZINC000012601908 195047079 /nfs/dbraw/zinc/04/70/79/195047079.db2.gz HQUSXEYZGGYQDI-RUZDIDTESA-N 0 2 454.574 4.789 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cc(C)ccc2C)ccc1Cl ZINC000012630694 195062639 /nfs/dbraw/zinc/06/26/39/195062639.db2.gz UNYXZZCUTIDZQK-UHFFFAOYSA-N 0 2 480.995 4.567 50 0 JJAALN COc1ccc(N2C(=O)c3[nH]nc(-c4cccc(OC)c4)c3[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000020745379 195215121 /nfs/dbraw/zinc/21/51/21/195215121.db2.gz QUJBRRBDZICBMM-VWLOTQADSA-N 0 2 457.486 4.558 50 0 JJAALN COc1cccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccccc3)=NC2=O)c1 ZINC000020903847 195243859 /nfs/dbraw/zinc/24/38/59/195243859.db2.gz BHXXBRWBARGHGF-RBBKRZOGSA-N 0 2 490.610 4.935 50 0 JJAALN CC(=O)c1ccc(NS(=O)(=O)c2c3oc(C(=O)N4CCCCC4)c(C)c3cc(C)c2C)cc1 ZINC000065010565 518386684 /nfs/dbraw/zinc/38/66/84/518386684.db2.gz VNSPNRXKVCZYKB-UHFFFAOYSA-N 0 2 468.575 4.988 50 0 JJAALN CCOc1ccc(NC(=O)[C@H](CC)Sc2nnc(-c3cc(C)ccc3NC(=O)CC)c(=O)[nH]2)cc1 ZINC000021882701 521108830 /nfs/dbraw/zinc/10/88/30/521108830.db2.gz GSOCRGKYENKSIX-FQEVSTJZSA-N 0 2 495.605 4.809 50 0 JJAALN CCOC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000012414879 521619556 /nfs/dbraw/zinc/61/95/56/521619556.db2.gz OZRVPNSONKADAH-UHFFFAOYSA-N 0 2 461.561 4.718 50 0 JJAALN CC[C@@H](Sc1nnc(-c2cc(C)ccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000021882652 523086447 /nfs/dbraw/zinc/08/64/47/523086447.db2.gz DUCYTYGUZWBGCS-LJQANCHMSA-N 0 2 485.997 4.982 50 0 JJAALN COCCCNC(=O)c1ccc(Sc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000033138597 523368853 /nfs/dbraw/zinc/36/88/53/523368853.db2.gz ZPKYIZHRFPTYAQ-UHFFFAOYSA-N 0 2 498.051 4.515 50 0 JJAALN Cc1ccc(C)c(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3c(c2)OCCO3)c1 ZINC000017207935 524197058 /nfs/dbraw/zinc/19/70/58/524197058.db2.gz GJVMEJPKLTVIEG-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN Cc1ccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252673 524509829 /nfs/dbraw/zinc/50/98/29/524509829.db2.gz FRWREXAIFDCIBP-UHFFFAOYSA-N 0 2 491.638 4.935 50 0 JJAALN Cc1ccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012252673 524509830 /nfs/dbraw/zinc/50/98/30/524509830.db2.gz FRWREXAIFDCIBP-UHFFFAOYSA-N 0 2 491.638 4.935 50 0 JJAALN COc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccc(C)cc1 ZINC000012252649 524596524 /nfs/dbraw/zinc/59/65/24/524596524.db2.gz BXJDCDMIGVLPRH-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccc(C)cc1 ZINC000012252649 524596527 /nfs/dbraw/zinc/59/65/27/524596527.db2.gz BXJDCDMIGVLPRH-UHFFFAOYSA-N 0 2 493.610 4.957 50 0 JJAALN COc1ccc(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C(F)(F)F)on2)c(OC)c1 ZINC000033299320 524683280 /nfs/dbraw/zinc/68/32/80/524683280.db2.gz SJHSXGOXSZEOCH-UHFFFAOYSA-N 0 2 462.471 4.857 50 0 JJAALN COc1ccc(OC)c(NS(=O)(=O)c2ccccc2-c2nc(-c3ccc(C)cc3)no2)c1 ZINC000033175616 524870905 /nfs/dbraw/zinc/87/09/05/524870905.db2.gz RPLCCMXRJCTMRD-UHFFFAOYSA-N 0 2 451.504 4.530 50 0 JJAALN Cc1ccc(Oc2ccc3c(c2)C(=O)N(c2ccc(S(=O)(=O)Nc4nccs4)cc2)C3=O)cc1 ZINC000001099265 525477303 /nfs/dbraw/zinc/47/73/03/525477303.db2.gz ZEEPBUPXVCDQMC-UHFFFAOYSA-N 0 2 491.550 4.845 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2oc1C(=O)N1CCCCCC1 ZINC000065010981 525942462 /nfs/dbraw/zinc/94/24/62/525942462.db2.gz HBBFJPDISUTTGP-UHFFFAOYSA-N 0 2 484.574 4.904 50 0 JJAALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc4c(c3)OCCO4)c2oc1C(=O)N1CCCCC1 ZINC000065010680 525943135 /nfs/dbraw/zinc/94/31/35/525943135.db2.gz JLOPJCAUVVOEJN-UHFFFAOYSA-N 0 2 484.574 4.556 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(F)cc3C)s2)c1NC(=O)C1CC1 ZINC000033306661 526460465 /nfs/dbraw/zinc/46/04/65/526460465.db2.gz 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Cc1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1Cl ZINC000024982177 556168375 /nfs/dbraw/zinc/16/83/75/556168375.db2.gz NJWHNBQZDULPKZ-FQEVSTJZSA-N 0 2 485.009 4.713 50 0 JJAALN Cc1ccc(S(=O)(=O)N2CCCc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc32)cc1 ZINC000017050767 556211792 /nfs/dbraw/zinc/21/17/92/556211792.db2.gz DJQWAFHOQWLSMD-UHFFFAOYSA-N 0 2 483.036 4.652 50 0 JJAALN CC(C)CC(=O)Nc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000025755826 556232259 /nfs/dbraw/zinc/23/22/59/556232259.db2.gz CZERXCWSCYVPFH-UHFFFAOYSA-N 0 2 457.577 4.786 50 0 JJAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000017246485 556246586 /nfs/dbraw/zinc/24/65/86/556246586.db2.gz UZCRPJBIKYIBEN-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)c(OC)c1 ZINC000017246545 556246853 /nfs/dbraw/zinc/24/68/53/556246853.db2.gz BMYRVZUYZUDQQI-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2)sc1NS(=O)(=O)c1ccc(C)cc1 ZINC000027016768 556268900 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WZKJXIVOHZKUIC-UHFFFAOYSA-N 0 2 471.970 4.512 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000064774532 569626559 /nfs/dbraw/zinc/62/65/59/569626559.db2.gz ADXPZPQJGHKIQW-MRXNPFEDSA-N 0 2 465.579 4.556 50 0 JJAALN Cc1cccc(C)c1NC(=O)[C@@H](C)Sc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774629 569626858 /nfs/dbraw/zinc/62/68/58/569626858.db2.gz VOLMVZGMXTZPFM-MRXNPFEDSA-N 0 2 465.579 4.575 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000064774604 569626920 /nfs/dbraw/zinc/62/69/20/569626920.db2.gz YTAUAFPUBVFHQW-CYBMUJFWSA-N 0 2 471.970 4.611 50 0 JJAALN O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1Cl ZINC000064774740 569627024 /nfs/dbraw/zinc/62/70/24/569627024.db2.gz FPEOLDICKADOMS-UHFFFAOYSA-N 0 2 491.960 4.881 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(F)c(Cl)c2)[nH]c1=O ZINC000064774719 569627060 /nfs/dbraw/zinc/62/70/60/569627060.db2.gz PEEUAGXPAQHKAB-KRWDZBQOSA-N 0 2 489.960 4.895 50 0 JJAALN CCCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)nc1 ZINC000065063479 569656664 /nfs/dbraw/zinc/65/66/64/569656664.db2.gz WTWSLXGQHHFXOO-UHFFFAOYSA-N 0 2 465.984 4.920 50 0 JJAALN O=C(CCc1nnc(-c2cccc(OCc3ccccc3)c2)[nH]c1=O)NCCCc1ccccc1 ZINC000034764568 569658220 /nfs/dbraw/zinc/65/82/20/569658220.db2.gz JHVYRNJJYFFMQO-UHFFFAOYSA-N 0 2 468.557 4.505 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)c(F)c3)c2)sc1C(=O)N1CCCC1 ZINC000065116991 569666816 /nfs/dbraw/zinc/66/68/16/569666816.db2.gz BDNLIVRKFIPBDG-UHFFFAOYSA-N 0 2 465.597 4.664 50 0 JJAALN CCOc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)cc1 ZINC000065116915 569666832 /nfs/dbraw/zinc/66/68/32/569666832.db2.gz YNYBLBXZEXQVAL-UHFFFAOYSA-N 0 2 477.633 4.616 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3C)c2)sc1C(=O)N1CCCC1 ZINC000065116941 569666918 /nfs/dbraw/zinc/66/69/18/569666918.db2.gz FCKJHBOUJCAPLZ-UHFFFAOYSA-N 0 2 461.634 4.834 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3ccc(F)cc3)c2)sc1C(=O)N1CCCCC1 ZINC000065117098 569667094 /nfs/dbraw/zinc/66/70/94/569667094.db2.gz MFPMKBISMSWYRJ-UHFFFAOYSA-N 0 2 465.597 4.746 50 0 JJAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1c(C)cc(C)cc1C ZINC000035377889 569685390 /nfs/dbraw/zinc/68/53/90/569685390.db2.gz SEGJPWXZXYAVDO-LJQANCHMSA-N 0 2 465.579 4.637 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2cccc(C)c2C)[nH]c1=O ZINC000035377975 569685524 /nfs/dbraw/zinc/68/55/24/569685524.db2.gz HOQRIYIZGOJCQJ-IBGZPJMESA-N 0 2 465.579 4.719 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](CC)C(=O)Nc2ccc(CC)cc2)[nH]c1=O ZINC000035377945 569685638 /nfs/dbraw/zinc/68/56/38/569685638.db2.gz PANPFXWLFXZYRI-IBGZPJMESA-N 0 2 465.579 4.665 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)cc1Cl ZINC000035557109 569703225 /nfs/dbraw/zinc/70/32/25/569703225.db2.gz JWQISCRWLWHPFW-UHFFFAOYSA-N 0 2 455.945 4.537 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2cc(-c3noc(C4CCCC4)n3)cs2)cc1Cl ZINC000035557370 569703263 /nfs/dbraw/zinc/70/32/63/569703263.db2.gz ALZTVHKNXGCTNC-UHFFFAOYSA-N 0 2 469.972 4.927 50 0 JJAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3cccc(C)c3)C2=O)c1 ZINC000035829464 569712860 /nfs/dbraw/zinc/71/28/60/569712860.db2.gz MJNOMZUUNLYSBS-XYGWBWBKSA-N 0 2 494.551 4.963 50 0 JJAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3cccc(C)c3)C2=O)c1 ZINC000035829464 569712861 /nfs/dbraw/zinc/71/28/61/569712861.db2.gz MJNOMZUUNLYSBS-XYGWBWBKSA-N 0 2 494.551 4.963 50 0 JJAALN COc1cccc(C2=NN(c3ccc(C)cc3)C(=O)C2C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000035829439 569712931 /nfs/dbraw/zinc/71/29/31/569712931.db2.gz WFDZLOKJSQZKEL-IWIPYMOSSA-N 0 2 498.514 4.794 50 0 JJAALN COc1cccc(-c2[nH]n(-c3ccc(C)cc3)c(=O)c2C=C2NC(=O)N(Cc3ccc(F)cc3)C2=O)c1 ZINC000035829439 569712933 /nfs/dbraw/zinc/71/29/33/569712933.db2.gz WFDZLOKJSQZKEL-IWIPYMOSSA-N 0 2 498.514 4.794 50 0 JJAALN O=S(=O)(Nc1cccc(Br)c1)c1ccc(-c2cc(C(F)(F)F)[nH]n2)s1 ZINC000085664800 569714806 /nfs/dbraw/zinc/71/48/06/569714806.db2.gz GUCBJMYMJPTLMM-UHFFFAOYSA-N 0 2 452.277 4.720 50 0 JJAALN COC(=O)C[C@H](c1cccc2nccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114695 569733580 /nfs/dbraw/zinc/73/35/80/569733580.db2.gz CMCDTXMYJQWGCN-QGZVFWFLSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN COC(=O)C[C@H](c1cccc2nccnc21)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114695 569733582 /nfs/dbraw/zinc/73/35/82/569733582.db2.gz CMCDTXMYJQWGCN-QGZVFWFLSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cccc2nccnc21)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096114694 569733631 /nfs/dbraw/zinc/73/36/31/569733631.db2.gz CMCDTXMYJQWGCN-KRWDZBQOSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cccc2nccnc21)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096114694 569733633 /nfs/dbraw/zinc/73/36/33/569733633.db2.gz CMCDTXMYJQWGCN-KRWDZBQOSA-N 0 2 468.465 4.509 50 0 biogenic JJAALN O=C1C[C@H](c2cc3c(c(Cl)c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096114795 569733834 /nfs/dbraw/zinc/73/38/34/569733834.db2.gz VWSNAYWQTJQIKT-CQSZACIVSA-N 0 2 478.840 4.694 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(O)c(Cl)c1)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115295 569734223 /nfs/dbraw/zinc/73/42/23/569734223.db2.gz VQKNUIJLKFHAMG-OAHLLOKOSA-N 0 2 466.873 4.925 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096115477 569734409 /nfs/dbraw/zinc/73/44/09/569734409.db2.gz CQBQVWJYIDYQBP-GOSISDBHSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1ccc(OC)cc1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096115477 569734410 /nfs/dbraw/zinc/73/44/10/569734410.db2.gz CQBQVWJYIDYQBP-GOSISDBHSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc(OC)c1OC ZINC000096115792 569734703 /nfs/dbraw/zinc/73/47/03/569734703.db2.gz VGQNUUIPHYIDSU-MRXNPFEDSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN COC(=O)C[C@@H]1c2c(nc3sccn32)Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096222721 569739598 /nfs/dbraw/zinc/73/95/98/569739598.db2.gz DBTABEQCFLISOR-ZDUSSCGKSA-N 0 2 460.467 4.676 50 0 biogenic JJAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)N[C@@H]4CCC[C@H](C)[C@H]4C)cc3[nH]c2=S)cc1 ZINC000036064660 569756651 /nfs/dbraw/zinc/75/66/51/569756651.db2.gz PIMNAKSCTYQHCF-GCKMJXCFSA-N 0 2 451.592 4.670 50 0 JJAALN O=C1N[C@H](c2cccc(Oc3ccccc3)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000100736612 569768322 /nfs/dbraw/zinc/76/83/22/569768322.db2.gz DQISCTGGGKDBKN-WAOWUJCRSA-N 0 2 462.449 4.644 50 0 JJAALN Cc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn32)cc1 ZINC000100865685 569772860 /nfs/dbraw/zinc/77/28/60/569772860.db2.gz KDTQSJBZIGDCNL-HSZRJFAPSA-N 0 2 457.559 4.752 50 0 JJAALN COc1ccccc1[C@@H]1CC(c2ccc(Cl)cc2)=Nc2nc(NS(=O)(=O)c3ccccc3)nn21 ZINC000101030941 569780118 /nfs/dbraw/zinc/78/01/18/569780118.db2.gz UHZZFPLTWAQUSS-NRFANRHFSA-N 0 2 493.976 4.797 50 0 JJAALN O=C(Nc1ccccc1NS(=O)(=O)c1cccs1)c1cc(F)ccc1Br ZINC000037133245 569781353 /nfs/dbraw/zinc/78/13/53/569781353.db2.gz YWOUROKHOGKVMG-UHFFFAOYSA-N 0 2 455.330 4.703 50 0 JJAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)n1Cc1ccccc1 ZINC000101495018 569800107 /nfs/dbraw/zinc/80/01/07/569800107.db2.gz JLNIWYJQAIZFCI-HXUWFJFHSA-N 0 2 461.568 4.710 50 0 JJAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2cccs2)C1 ZINC000101495018 569800108 /nfs/dbraw/zinc/80/01/08/569800108.db2.gz JLNIWYJQAIZFCI-HXUWFJFHSA-N 0 2 461.568 4.710 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@H](c3ccc(F)cc3)C2)cc1 ZINC000101836512 569805977 /nfs/dbraw/zinc/80/59/77/569805977.db2.gz HAKKORQMPATDLI-QHCPKHFHSA-N 0 2 475.549 4.891 50 0 JJAALN Cc1noc(C)c1COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000040161761 569822930 /nfs/dbraw/zinc/82/29/30/569822930.db2.gz IEBDGXSDFFBGDL-UHFFFAOYSA-N 0 2 455.319 4.756 50 0 JJAALN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@@H](C)N2C(C)=O ZINC000040454536 569829367 /nfs/dbraw/zinc/82/93/67/569829367.db2.gz YJFBDAQTINRRIO-LLVKDONJSA-N 0 2 487.803 4.518 50 0 JJAALN CCOc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O ZINC000136785238 569864741 /nfs/dbraw/zinc/86/47/41/569864741.db2.gz BNKQBHYZEXZORQ-UHFFFAOYSA-N 0 2 496.567 4.546 50 0 JJAALN COc1cc([C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)c2c(O)cc(C)oc2=O)cc2c1OCO2 ZINC000253471001 570099149 /nfs/dbraw/zinc/09/91/49/570099149.db2.gz JTOTWYYIIGMNQE-AWEZNQCLSA-N 0 2 492.311 4.859 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2ccc(C)cc2NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000001033014 194006195 /nfs/dbraw/zinc/00/61/95/194006195.db2.gz NSTUWDWGGWTMOI-UHFFFAOYSA-N 0 2 484.521 4.924 50 0 JJAALN COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000001158716 194053808 /nfs/dbraw/zinc/05/38/08/194053808.db2.gz PBIMKMRJKCSYLG-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1 ZINC000001216890 194073062 /nfs/dbraw/zinc/07/30/62/194073062.db2.gz LKGMJEYUJLZRJE-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN Cc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3ccc(Br)cc3)C2=O)cc1 ZINC000001320506 194084013 /nfs/dbraw/zinc/08/40/13/194084013.db2.gz QHROLKXMXVHWPQ-DEOSSOPVSA-N 0 2 450.332 4.765 50 0 JJAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1cccc(Br)c1 ZINC000001320559 194084036 /nfs/dbraw/zinc/08/40/36/194084036.db2.gz RUZLGXIYFAHHLJ-QHCPKHFHSA-N 0 2 454.295 4.596 50 0 JJAALN O=C(C[C@@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1cccc(Br)c1 ZINC000001320583 194084112 /nfs/dbraw/zinc/08/41/12/194084112.db2.gz GMIDIWTXDDYDAV-QHCPKHFHSA-N 0 2 454.295 4.596 50 0 JJAALN O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1 ZINC000001542146 194127540 /nfs/dbraw/zinc/12/75/40/194127540.db2.gz NBQKINXMPLXUET-UHFFFAOYSA-N 0 2 481.512 4.627 50 0 world JJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCc4ccccc4)cc3)c(=O)c2cc1OCC ZINC000003010296 194203896 /nfs/dbraw/zinc/20/38/96/194203896.db2.gz QHNRDBCZPKVJCE-UHFFFAOYSA-N 0 2 489.597 4.835 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000003283162 194262985 /nfs/dbraw/zinc/26/29/85/194262985.db2.gz CMSUFYWIHBUWQG-UHFFFAOYSA-N 0 2 468.922 4.599 50 0 JJAALN CCOc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OCC)cc2)cc1 ZINC000003300022 194272159 /nfs/dbraw/zinc/27/21/59/194272159.db2.gz KUNGWGKCJJJKTG-UHFFFAOYSA-N 0 2 464.547 4.972 50 0 JJAALN CN(C(=O)COC(=O)c1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl)c1ccccc1 ZINC000003425131 194319894 /nfs/dbraw/zinc/31/98/94/194319894.db2.gz IFFIPIYPNXJXEZ-UHFFFAOYSA-N 0 2 493.368 4.614 50 0 JJAALN COC(=O)c1nc(NNc2nc(C(=O)OC)c(-c3ccccc3)s2)sc1-c1ccccc1 ZINC000003668722 194357484 /nfs/dbraw/zinc/35/74/84/194357484.db2.gz ZQAYTOBRMWVOFO-UHFFFAOYSA-N 0 2 466.544 4.946 50 0 JJAALN CCc1ccccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N(CC)Cc3ccccc3)c(=O)c2c1 ZINC000004647470 194393279 /nfs/dbraw/zinc/39/32/79/194393279.db2.gz CWJSVCDGQMWULO-UHFFFAOYSA-N 0 2 489.597 4.554 50 0 JJAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1cccc(C)c1 ZINC000009892685 195016549 /nfs/dbraw/zinc/01/65/49/195016549.db2.gz VTZFTEMYAXMHSD-UHFFFAOYSA-N 0 2 462.546 4.730 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Sc3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000009911082 195021727 /nfs/dbraw/zinc/02/17/27/195021727.db2.gz MTEQDVMYUAMOIX-AWEZNQCLSA-N 0 2 477.011 4.667 50 0 JJAALN Cc1cccn2cc(COc3ccccc3C(=O)NC[C@@H](c3ccccc3)[NH+]3CCCC3)[nH+]c12 ZINC000012601911 195047164 /nfs/dbraw/zinc/04/71/64/195047164.db2.gz HQUSXEYZGGYQDI-VWLOTQADSA-N 0 2 454.574 4.789 50 0 JJAALN Cc1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2c[nH]c(C(=O)N3CCCC3)c2)cc1 ZINC000012898629 195176327 /nfs/dbraw/zinc/17/63/27/195176327.db2.gz LWYVTIXOAZJUGF-UHFFFAOYSA-N 0 2 459.955 4.806 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)NC3CCCCCC3)c(=O)c2cc1OCC ZINC000020644780 195194891 /nfs/dbraw/zinc/19/48/91/195194891.db2.gz CQTCSTKMCYKRFT-UHFFFAOYSA-N 0 2 461.628 4.866 50 0 JJAALN COc1cccc(NC(=O)C[C@@H]2SC(N3N=C(c4cccs4)C[C@@H]3c3ccccc3)=NC2=O)c1 ZINC000020903839 195243776 /nfs/dbraw/zinc/24/37/76/195243776.db2.gz BHXXBRWBARGHGF-IRLDBZIGSA-N 0 2 490.610 4.935 50 0 JJAALN Cn1c(CCc2cccc(NS(=O)(=O)c3ccc(Br)s3)c2)nc2ccccc21 ZINC000021357325 195297851 /nfs/dbraw/zinc/29/78/51/195297851.db2.gz HPQMVHWIXURSLC-UHFFFAOYSA-N 0 2 476.421 4.983 50 0 JJAALN CC(C)c1nnc(-c2ccccc2NC(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)[nH]1 ZINC000058014839 195362512 /nfs/dbraw/zinc/36/25/12/195362512.db2.gz OWDFHQVTMXAKGH-UHFFFAOYSA-N 0 2 461.547 4.648 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@H](C)c2ccc(F)cc2)cc1 ZINC000016097379 519731732 /nfs/dbraw/zinc/73/17/32/519731732.db2.gz UGCVXKKYBALPJN-OAHLLOKOSA-N 0 2 479.537 4.701 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)cc1 ZINC000016097384 519731883 /nfs/dbraw/zinc/73/18/83/519731883.db2.gz MDHZQALGQALBHJ-UHFFFAOYSA-N 0 2 481.965 4.655 50 0 JJAALN CCN(CC)C(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cccs4)ccc3n2C)cc1 ZINC000033277021 520547198 /nfs/dbraw/zinc/54/71/98/520547198.db2.gz LXCSPWIRAAMUSW-UHFFFAOYSA-N 0 2 468.604 4.585 50 0 JJAALN CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)Nc2cc(C)ccc2OC)s1 ZINC000033306569 521193660 /nfs/dbraw/zinc/19/36/60/521193660.db2.gz 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JJAALN Cc1cc(Br)ccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015389467 555901891 /nfs/dbraw/zinc/90/18/91/555901891.db2.gz PNXSVXADJJVTMZ-UHFFFAOYSA-N 0 2 451.367 4.872 50 0 JJAALN O=C(CCNC(=O)c1ccccc1)Nc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000015788238 556007074 /nfs/dbraw/zinc/00/70/74/556007074.db2.gz SDISXCQJWRTVTA-UHFFFAOYSA-N 0 2 492.384 4.553 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)Cc4ccc(F)cc4)cc3s2)cc1 ZINC000015861925 556034107 /nfs/dbraw/zinc/03/41/07/556034107.db2.gz XYRFAQXCYVKRLO-UHFFFAOYSA-N 0 2 455.536 4.726 50 0 JJAALN O=C1NC(=CC2C(=O)N(c3ccccc3)N=C2c2ccccc2)C(=O)N1Cc1cccc(Cl)c1 ZINC000016534139 556142415 /nfs/dbraw/zinc/14/24/15/556142415.db2.gz XRQDCRARSUVQBI-JCMHNJIXSA-N 0 2 470.916 4.991 50 0 JJAALN O=C1NC(=Cc2c(=O)n(-c3ccccc3)[nH]c2-c2ccccc2)C(=O)N1Cc1cccc(Cl)c1 ZINC000016534139 556142418 /nfs/dbraw/zinc/14/24/18/556142418.db2.gz XRQDCRARSUVQBI-JCMHNJIXSA-N 0 2 470.916 4.991 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Br)c2)cc1 ZINC000016956593 556187225 /nfs/dbraw/zinc/18/72/25/556187225.db2.gz RMOKFBGTUBQVKV-UHFFFAOYSA-N 0 2 485.363 4.945 50 0 JJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(C)c(C)c2)cc(OC)c1 ZINC000016956570 556187244 /nfs/dbraw/zinc/18/72/44/556187244.db2.gz RVHHRAPXLSYARB-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCCO2)c1cccc(Cl)c1 ZINC000017206327 556240655 /nfs/dbraw/zinc/24/06/55/556240655.db2.gz MKXSVWYCPCYXJW-UHFFFAOYSA-N 0 2 468.922 4.599 50 0 JJAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1SC1CCCCC1)n(C)c(=O)n2C ZINC000028049236 556314228 /nfs/dbraw/zinc/31/42/28/556314228.db2.gz FCIJSCGOMIEXHX-UHFFFAOYSA-N 0 2 496.054 4.765 50 0 JJAALN CCn1c(C)c(C)c2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4cc(C)on4)cc3)ccc21 ZINC000028224854 556325697 /nfs/dbraw/zinc/32/56/97/556325697.db2.gz LDEPCQLOQKXBKS-UHFFFAOYSA-N 0 2 452.536 4.628 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(O)c(OCC)c2)cc1 ZINC000008595824 562944234 /nfs/dbraw/zinc/94/42/34/562944234.db2.gz SROCSVCAABASIM-DEOSSOPVSA-N 0 2 473.485 4.701 50 0 JJAALN Cc1ccc([N-]S(=O)(=O)c2ccsc2C(=O)NC[C@@H](c2ccccc2Cl)[NH+](C)C)cc1 ZINC000062606776 569612979 /nfs/dbraw/zinc/61/29/79/569612979.db2.gz SVHZWJFUEFTRFF-IBGZPJMESA-N 0 2 478.039 4.543 50 0 JJAALN Cc1cccn2c(=O)cc(CSc3ccccc3NS(=O)(=O)c3ccc(Cl)s3)nc12 ZINC000033026300 569621104 /nfs/dbraw/zinc/62/11/04/569621104.db2.gz MPXOIMRNFYBLEU-UHFFFAOYSA-N 0 2 478.020 4.811 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cc(C)ccc3C)s2)c1NC(=O)C1CC1 ZINC000033306623 569622551 /nfs/dbraw/zinc/62/25/51/569622551.db2.gz OBQLACRRUXQSNO-CSKARUKUSA-N 0 2 457.577 4.981 50 0 JJAALN CCOc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)C3CC3)s2)cc1 ZINC000033306615 569622623 /nfs/dbraw/zinc/62/26/23/569622623.db2.gz UABGFXJGOXLTET-ZRDIBKRKSA-N 0 2 473.576 4.763 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)s2)c1NC(=O)C1CC1 ZINC000033306629 569622635 /nfs/dbraw/zinc/62/26/35/569622635.db2.gz HIVANRCIEYFKHA-CSKARUKUSA-N 0 2 457.577 4.981 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c1=O ZINC000064774535 569626581 /nfs/dbraw/zinc/62/65/81/569626581.db2.gz KAWVDMRUPRXWCJ-INIZCTEOSA-N 0 2 465.579 4.556 50 0 JJAALN Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)C(C)C)c(=O)[nH]1 ZINC000064774565 569626706 /nfs/dbraw/zinc/62/67/06/569626706.db2.gz KJLHNRHPFDHSCU-UHFFFAOYSA-N 0 2 471.970 4.531 50 0 JJAALN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)c(C)c1 ZINC000064774623 569626866 /nfs/dbraw/zinc/62/68/66/569626866.db2.gz OFKHVTNPZFZCCU-MRXNPFEDSA-N 0 2 465.579 4.575 50 0 JJAALN CCCCNC(=O)c1cccnc1Oc1cccc(NS(=O)(=O)c2ccc(Cl)s2)c1 ZINC000065059909 569655085 /nfs/dbraw/zinc/65/50/85/569655085.db2.gz SIWNJCWCZSTFHQ-UHFFFAOYSA-N 0 2 465.984 4.920 50 0 JJAALN CCCNC(=O)c1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)nc1 ZINC000065063465 569656653 /nfs/dbraw/zinc/65/66/53/569656653.db2.gz XXJXPNRTRWLUTR-UHFFFAOYSA-N 0 2 496.408 4.639 50 0 JJAALN CC(C)NC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074591 569657161 /nfs/dbraw/zinc/65/71/61/569657161.db2.gz UPZMXHHWZNBFCP-UHFFFAOYSA-N 0 2 451.957 4.528 50 0 JJAALN COc1cccc(COc2ccc(-c3nnc(CCC(=O)N[C@H](C)c4ccccc4)c(=O)[nH]3)cc2)c1 ZINC000034763194 569658068 /nfs/dbraw/zinc/65/80/68/569658068.db2.gz DJMCNQFVJCMDLK-LJQANCHMSA-N 0 2 484.556 4.642 50 0 JJAALN CCc1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)cs2)c1 ZINC000065116979 569666869 /nfs/dbraw/zinc/66/68/69/569666869.db2.gz MOZCFZJFQPBWOD-UHFFFAOYSA-N 0 2 461.634 4.779 50 0 JJAALN CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1 ZINC000065116882 569666928 /nfs/dbraw/zinc/66/69/28/569666928.db2.gz DHGJNKKJOOJISG-UHFFFAOYSA-N 0 2 461.634 4.779 50 0 JJAALN Cc1nc(-c2cc(S(=O)(=O)Nc3ccccc3C(F)(F)F)cn2C)sc1C(=O)N1CCCC1 ZINC000065137360 569668062 /nfs/dbraw/zinc/66/80/62/569668062.db2.gz GSNSPDWRKYBRFY-UHFFFAOYSA-N 0 2 498.552 4.513 50 0 JJAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)Nc1cc(F)ccc1N1CCCCC1 ZINC000065591126 569676332 /nfs/dbraw/zinc/67/63/32/569676332.db2.gz KEBVFJFVGFCOFD-UHFFFAOYSA-N 0 2 473.595 4.860 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](CC)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000035377960 569685512 /nfs/dbraw/zinc/68/55/12/569685512.db2.gz YCHYCWUQAMFAQU-QGZVFWFLSA-N 0 2 471.970 4.756 50 0 JJAALN Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3NC(=O)c3ccccc3)c(=O)[nH]2)c1 ZINC000035378068 569685892 /nfs/dbraw/zinc/68/58/92/569685892.db2.gz ORTIMARAMWJPEA-UHFFFAOYSA-N 0 2 471.542 4.536 50 0 JJAALN COc1cc(OC)c([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)cc1OC ZINC000096114048 569733127 /nfs/dbraw/zinc/73/31/27/569733127.db2.gz PAFDTEPYORNILQ-MRXNPFEDSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN O=C1C[C@@H](c2cc3c(c(Cl)c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096114794 569733820 /nfs/dbraw/zinc/73/38/20/569733820.db2.gz VWSNAYWQTJQIKT-AWEZNQCLSA-N 0 2 478.840 4.694 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(F)c(F)c1F)c1c(=O)cc(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096117395 569735773 /nfs/dbraw/zinc/73/57/73/569735773.db2.gz GHXAKZKTWSJJHC-AWEZNQCLSA-N 0 2 470.399 4.984 50 0 JJAALN COC(=O)C[C@H](c1cc2ccc(C)cc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096221471 569738806 /nfs/dbraw/zinc/73/88/06/569738806.db2.gz WQLNYSJOPXOKPK-HXUWFJFHSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN CS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101032966 569780151 /nfs/dbraw/zinc/78/01/51/569780151.db2.gz ZFCAVFBYMRTIHO-INIZCTEOSA-N 0 2 470.769 4.666 50 0 JJAALN Cc1noc(C)c1COc1cccc(C(=O)Nc2ccccc2NS(=O)(=O)c2cccs2)c1 ZINC000036831587 569780853 /nfs/dbraw/zinc/78/08/53/569780853.db2.gz SIBOXKUPZMUXQM-UHFFFAOYSA-N 0 2 483.571 4.985 50 0 JJAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=C(NCc1ccccc1Cl)Nc1ccccc1 ZINC000101382488 569795500 /nfs/dbraw/zinc/79/55/00/569795500.db2.gz BYLJTMQFUTZUGZ-MRCUWXFGSA-N 0 2 481.339 4.690 50 0 JJAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1 ZINC000101495227 569800306 /nfs/dbraw/zinc/80/03/06/569800306.db2.gz AGFKOAFBJRFJLW-LJQANCHMSA-N 0 2 469.588 4.534 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)N1CCN(c2ccccc2)CC1 ZINC000101832901 569805651 /nfs/dbraw/zinc/80/56/51/569805651.db2.gz WPDCTECSTJTJGJ-UHFFFAOYSA-N 0 2 487.629 4.600 50 0 JJAALN O=C(Nn1c(=O)c2ccccc2[nH]c1=S)c1ccc(COc2ccc(Cl)cc2Cl)o1 ZINC000102003467 569808832 /nfs/dbraw/zinc/80/88/32/569808832.db2.gz FSVLFFOGTMOGIM-UHFFFAOYSA-N 0 2 462.314 4.548 50 0 JJAALN COc1cc(Cl)c(C)cc1NS(=O)(=O)c1cc2c(cc1Br)C[C@H](C)N2C(C)=O ZINC000040454533 569829424 /nfs/dbraw/zinc/82/94/24/569829424.db2.gz YJFBDAQTINRRIO-NSHDSACASA-N 0 2 487.803 4.518 50 0 JJAALN Cn1c(=O)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc2ccccc21 ZINC000263585006 570170823 /nfs/dbraw/zinc/17/08/23/570170823.db2.gz DBBPEIJOTGLBGP-GOSISDBHSA-N 0 2 459.885 4.570 50 0 JJAALN O=C(c1ccc(Cl)cc1)c1ccc2c(c1O)[C@H](c1cc3cccc4c3n(c1=O)CCC4)CC(=O)O2 ZINC000263585813 570171341 /nfs/dbraw/zinc/17/13/41/570171341.db2.gz MWVKERDRHSSONP-FQEVSTJZSA-N 0 2 485.923 4.979 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)c(=O)c2cc1OCC ZINC000334158846 570184385 /nfs/dbraw/zinc/18/43/85/570184385.db2.gz CBIIPJALLZZUNP-ZHALLVOQSA-N 0 2 475.655 4.594 50 0 JJAALN Cc1ccccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000001142869 194045822 /nfs/dbraw/zinc/04/58/22/194045822.db2.gz XMRBAFWNXSNLPB-UHFFFAOYSA-N 0 2 471.387 4.903 50 0 JJAALN CCC(C)(C)[C@H]1CCc2c(sc(NS(=O)(=O)c3ccc(OC)cc3)c2C(=O)OC)C1 ZINC000001200753 194068674 /nfs/dbraw/zinc/06/86/74/194068674.db2.gz QYNTXYPOIKQCIB-AWEZNQCLSA-N 0 2 451.610 4.885 50 0 JJAALN Cc1ccc(C(=O)C[C@]2(O)c3ccccc3N(Cc3cccc(I)c3)C2=O)cc1 ZINC000001320522 194084006 /nfs/dbraw/zinc/08/40/06/194084006.db2.gz YOSLXLBRRJLUPG-DEOSSOPVSA-N 0 2 497.332 4.607 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OCC ZINC000003010337 194203827 /nfs/dbraw/zinc/20/38/27/194203827.db2.gz UHMPTEDUIBJGRU-UHFFFAOYSA-N 0 2 479.602 4.562 50 0 JJAALN CCc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003283421 194262890 /nfs/dbraw/zinc/26/28/90/194262890.db2.gz XCAJPVRPSHJSNC-UHFFFAOYSA-N 0 2 462.531 4.508 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccccc1Cl)c1ccc2c(c1)OCCO2 ZINC000003283476 194263234 /nfs/dbraw/zinc/26/32/34/194263234.db2.gz OIFRJXVYFNGKBM-UHFFFAOYSA-N 0 2 468.922 4.599 50 0 JJAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(-c3ccc(C)cc3)nn2-c2ccccc2)cc1 ZINC000003316129 194278859 /nfs/dbraw/zinc/27/88/59/194278859.db2.gz IKSDWZLFFGOYGZ-UHFFFAOYSA-N 0 2 461.543 4.825 50 0 JJAALN COc1ccc(C)cc1-n1c(=O)c2c(C)c(C)sc2nc1SCc1nc(=O)c2sccc2[nH]1 ZINC000003422518 194319398 /nfs/dbraw/zinc/31/93/98/194319398.db2.gz JRJSZDTXAFPFPE-UHFFFAOYSA-N 0 2 496.639 4.971 50 0 JJAALN O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000003477064 194331614 /nfs/dbraw/zinc/33/16/14/194331614.db2.gz JOBBIVKVGVUBJR-UHFFFAOYSA-N 0 2 485.370 4.514 50 0 JJAALN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccccc1C ZINC000003642618 194347436 /nfs/dbraw/zinc/34/74/36/194347436.db2.gz MKHFUVFCQDZCDM-APWZRJJASA-N 0 2 452.370 4.523 50 0 JJAALN COc1ccccc1NS(=O)(=O)c1cc(NS(=O)(=O)c2cccc(Cl)c2)ccc1Cl ZINC000012631011 195063095 /nfs/dbraw/zinc/06/30/95/195063095.db2.gz FVWHQQXICSZJOZ-UHFFFAOYSA-N 0 2 487.386 4.604 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764179 195112527 /nfs/dbraw/zinc/11/25/27/195112527.db2.gz JTILDNTVCBKSKV-ISKFKSNPSA-N 0 2 492.645 4.626 50 0 JJAALN CC(C)[C@@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000012764179 195112530 /nfs/dbraw/zinc/11/25/30/195112530.db2.gz JTILDNTVCBKSKV-ISKFKSNPSA-N 0 2 492.645 4.626 50 0 JJAALN CCc1cccc(C)c1NC(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000012780340 195124329 /nfs/dbraw/zinc/12/43/29/195124329.db2.gz SOTQELLRPCSOKF-OAQYLSRUSA-N 0 2 478.618 4.622 50 0 JJAALN CCc1cccc(C)c1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000012780340 195124331 /nfs/dbraw/zinc/12/43/31/195124331.db2.gz SOTQELLRPCSOKF-OAQYLSRUSA-N 0 2 478.618 4.622 50 0 JJAALN COc1cc([C@@H]2c3c(-c4ccc(F)cc4)n[nH]c3C(=O)N2c2ccc(N(C)C)cc2)ccc1O ZINC000020724478 195206887 /nfs/dbraw/zinc/20/68/87/195206887.db2.gz VCNBICRISRIBJO-RUZDIDTESA-N 0 2 458.493 4.746 50 0 JJAALN Cc1ccccc1NC(=O)CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccccc1C ZINC000102873434 130345036 /nfs/dbraw/zinc/34/50/36/130345036.db2.gz VCOGFNXSQSQJSA-UHFFFAOYSA-N 0 2 471.582 4.877 50 0 JJAALN CC(=O)c1cccc(NS(=O)(=O)c2ccc(C=Cc3onc(C)c3NC(=O)C3CC3)s2)c1 ZINC000033306636 518446103 /nfs/dbraw/zinc/44/61/03/518446103.db2.gz CWOYSCMINDBCIR-CSKARUKUSA-N 0 2 471.560 4.567 50 0 JJAALN CC(C)Cc1ccc([C@H](C)NC(=O)COC(=O)c2nn(-c3ccccc3C(F)(F)F)cc2O)cc1 ZINC000016050409 519448701 /nfs/dbraw/zinc/44/87/01/519448701.db2.gz DVOZYGXWOFZZTM-INIZCTEOSA-N 0 2 489.494 4.829 50 0 JJAALN CC(C)CCNC(=O)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000033115264 519655379 /nfs/dbraw/zinc/65/53/79/519655379.db2.gz BGZBDOIHVSRSIZ-UHFFFAOYSA-N 0 2 471.442 4.505 50 0 JJAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000002333826 520224948 /nfs/dbraw/zinc/22/49/48/520224948.db2.gz FBNMUASVNMUSIC-UHFFFAOYSA-N 0 2 492.557 4.750 50 0 JJAALN CCCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2c3ccccc3oc2C(=O)Nc2ccccc2)n1 ZINC000008611991 520547542 /nfs/dbraw/zinc/54/75/42/520547542.db2.gz UAUDNBHQZLVOTM-UHFFFAOYSA-N 0 2 498.948 4.565 50 0 aggregator JJAALN CCOc1ccccc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(=O)CC)s1 ZINC000033306563 521553309 /nfs/dbraw/zinc/55/33/09/521553309.db2.gz OIHFAXJWOSREKV-ZRDIBKRKSA-N 0 2 461.565 4.763 50 0 JJAALN COc1cc(OC)c(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc1Cl ZINC000033303167 522815151 /nfs/dbraw/zinc/81/51/51/522815151.db2.gz RNJJCTNHOSOXHE-FNORWQNLSA-N 0 2 497.982 4.645 50 0 JJAALN COc1cc(OC)cc(C(=O)Nc2nc3c(s2)Cc2c-3c(OC)ccc2Br)c1 ZINC000020439913 522859920 /nfs/dbraw/zinc/85/99/20/522859920.db2.gz VWEGYGAHRGPEFW-UHFFFAOYSA-N 0 2 461.337 4.755 50 0 JJAALN COc1ccccc1C1=NN(c2ccc(C)cc2)C(=O)C1C=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000016534121 524282200 /nfs/dbraw/zinc/28/22/00/524282200.db2.gz IILIHWVDKQXBKZ-HAHDFKILSA-N 0 2 498.514 4.794 50 0 JJAALN COc1ccccc1-c1[nH]n(-c2ccc(C)cc2)c(=O)c1C=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000016534121 524282212 /nfs/dbraw/zinc/28/22/12/524282212.db2.gz IILIHWVDKQXBKZ-HAHDFKILSA-N 0 2 498.514 4.794 50 0 JJAALN COc1ccccc1NC(=O)C[C@@H]1SC(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)=NC1=O ZINC000020134633 524601005 /nfs/dbraw/zinc/60/10/05/524601005.db2.gz RMWSCUYYDCXBHU-UPVQGACJSA-N 0 2 484.581 4.873 50 0 JJAALN COc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(C)=O)s2)cc1Cl ZINC000033306458 524689471 /nfs/dbraw/zinc/68/94/71/524689471.db2.gz JPGRSWCJDFHWDT-VMPITWQZSA-N 0 2 467.956 4.636 50 0 JJAALN Cc1ccc(NC(=O)c2ccccc2)c(-c2nnc(SCC(=O)Nc3ccccc3)[nH]c2=O)c1 ZINC000021882765 525246666 /nfs/dbraw/zinc/24/66/66/525246666.db2.gz OFWMBLASSMHNTH-UHFFFAOYSA-N 0 2 471.542 4.536 50 0 JJAALN Cc1ccc(S(=O)(=O)c2nc(-c3ccccc3)[nH]c2SCC(=O)N2CCCC[C@@H]2C)cc1 ZINC000012252595 525633956 /nfs/dbraw/zinc/63/39/56/525633956.db2.gz DYIXFRFANYOSNF-SFHVURJKSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1ccc(S(=O)(=O)c2[nH]c(-c3ccccc3)nc2SCC(=O)N2CCCC[C@@H]2C)cc1 ZINC000012252595 525633964 /nfs/dbraw/zinc/63/39/64/525633964.db2.gz DYIXFRFANYOSNF-SFHVURJKSA-N 0 2 469.632 4.711 50 0 JJAALN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088425 525932934 /nfs/dbraw/zinc/93/29/34/525932934.db2.gz XNJHSPUSTYIGPB-NSHDSACASA-N 0 2 472.375 4.657 50 0 JJAALN Cc1c2ccc(C)cc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000016391746 525964447 /nfs/dbraw/zinc/96/44/47/525964447.db2.gz SSZYIDSBRWFNGS-UHFFFAOYSA-N 0 2 450.520 4.510 50 0 JJAALN OC(c1cccs1)=C1[C@H](c2cccc(Oc3ccccc3)c2)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000008763657 526839009 /nfs/dbraw/zinc/83/90/09/526839009.db2.gz IXWCHYZBZNMLHS-WFXMLNOXSA-N 0 2 478.517 4.809 50 0 JJAALN O=S(=O)(Nc1ccc(-c2noc(Cc3ccc(Br)cc3)n2)cc1)c1cccs1 ZINC000033276473 527247038 /nfs/dbraw/zinc/24/70/38/527247038.db2.gz QTVOBCHPPGQEMC-UHFFFAOYSA-N 0 2 476.377 4.952 50 0 JJAALN O=C(Nc1nc2c(s1)Cc1ccccc1-2)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000008880372 527513096 /nfs/dbraw/zinc/51/30/96/527513096.db2.gz IFQWWAFPUQPKPY-UHFFFAOYSA-N 0 2 487.606 4.714 50 0 JJAALN O=C(NC1CCCCC1)NS(=O)(=O)c1cnccc1Sc1cc(Cl)cc(Cl)c1 ZINC000000987840 553894042 /nfs/dbraw/zinc/89/40/42/553894042.db2.gz QYSWUQLZOUAFOA-UHFFFAOYSA-N 0 2 460.408 4.860 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1OC ZINC000002329151 554150817 /nfs/dbraw/zinc/15/08/17/554150817.db2.gz AAAGSQCCGNBQCO-UHFFFAOYSA-N 0 2 498.992 4.756 50 0 JJAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000002593508 554239324 /nfs/dbraw/zinc/23/93/24/554239324.db2.gz IIIHRJISIWETLK-UHFFFAOYSA-N 0 2 462.531 4.741 50 0 JJAALN Cc1c(Br)cnn1CCc1nnc(Nc2ccn(Cc3c(F)cccc3Cl)n2)s1 ZINC000002731632 554315936 /nfs/dbraw/zinc/31/59/36/554315936.db2.gz BJSCQUMVSXIMRT-UHFFFAOYSA-N 0 2 496.797 4.829 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2c(C)nn(Cc3ccc(Cl)c(Cl)c3)c2C)cc1 ZINC000002762717 554332552 /nfs/dbraw/zinc/33/25/52/554332552.db2.gz JTYOFCIZRWQYPT-UHFFFAOYSA-N 0 2 467.378 4.614 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@H](CC(=O)Nc4ccccc4C)S3)[C@H](c3ccco3)C2)cc1 ZINC000008943620 554832595 /nfs/dbraw/zinc/83/25/95/554832595.db2.gz HNOQTWXCHZOVDS-GMAHTHKFSA-N 0 2 488.569 4.775 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N2CCC[C@H]2c2cccs2)cc1 ZINC000009126886 554921293 /nfs/dbraw/zinc/92/12/93/554921293.db2.gz NAEPWTOGTKEJAS-NRFANRHFSA-N 0 2 493.614 4.792 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc(-c3cccnc3)nc3sc4c(c32)CC[C@H](C)C4)cc1OC ZINC000009635034 555341420 /nfs/dbraw/zinc/34/14/20/555341420.db2.gz XXQGMKNPMPAQNN-AWEZNQCLSA-N 0 2 496.614 4.696 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccc(OCC)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000009679452 555406252 /nfs/dbraw/zinc/40/62/52/555406252.db2.gz OVFNMQOCPBRLDR-RUZDIDTESA-N 0 2 468.513 4.797 50 0 JJAALN CCOC(=O)c1ccc(N2C(=O)c3[nH]nc(-c4ccco4)c3[C@@H]2c2ccc(OC)c(OC)c2)cc1 ZINC000009679545 555406386 /nfs/dbraw/zinc/40/63/86/555406386.db2.gz DUWRFRVALVAEFP-DEOSSOPVSA-N 0 2 473.485 4.613 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)Nc4ccc5[nH]ccc5c4)cc3s2)cc1 ZINC000013719344 555595434 /nfs/dbraw/zinc/59/54/34/555595434.db2.gz STWMJGCHGCCXFU-UHFFFAOYSA-N 0 2 478.555 4.839 50 0 JJAALN CCOc1ccc2nc(Nc3ncc4c(n3)C[C@H](c3ccc(OC)cc3)CC4=O)nc(C)c2c1 ZINC000010075690 555615197 /nfs/dbraw/zinc/61/51/97/555615197.db2.gz SWADMPWDLKLTQZ-KRWDZBQOSA-N 0 2 455.518 4.792 50 0 JJAALN COc1ccccc1NC(=O)C[C@H]1SC(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)=NC1=O ZINC000020134629 555659456 /nfs/dbraw/zinc/65/94/56/555659456.db2.gz RMWSCUYYDCXBHU-ISKFKSNPSA-N 0 2 484.581 4.873 50 0 JJAALN Cc1c(C)c(C)c(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)c(C)c1C ZINC000020293935 555762585 /nfs/dbraw/zinc/76/25/85/555762585.db2.gz LZVCKZHKZLQWKU-UHFFFAOYSA-N 0 2 473.467 4.970 50 0 JJAALN CC[C@@H](C)c1ccc(S(=O)(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1 ZINC000020568796 555822342 /nfs/dbraw/zinc/82/23/42/555822342.db2.gz DMUZECHGHRYDBY-LLVKDONJSA-N 0 2 459.440 4.941 50 0 JJAALN CCN(CCCNC(=O)CCCCCn1c(=O)c2sccc2[nH]c1=S)c1ccccc1 ZINC000020645918 555846811 /nfs/dbraw/zinc/84/68/11/555846811.db2.gz XNMBSKATIGPZOO-UHFFFAOYSA-N 0 2 458.653 4.714 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(OCCOc2ccccc2)c1 ZINC000012137685 555915317 /nfs/dbraw/zinc/91/53/17/555915317.db2.gz XYNIUOXIMVJRAW-UHFFFAOYSA-N 0 2 495.582 4.654 50 0 JJAALN CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2nc3c(s2)Cc2ccccc2-3)cc1 ZINC000012378216 555967130 /nfs/dbraw/zinc/96/71/30/555967130.db2.gz XHGFYDJPGXPKGP-GOSISDBHSA-N 0 2 467.616 4.920 50 0 JJAALN COc1cccc(CC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccc(C)cc4)sc3c2)c1 ZINC000015729298 555969665 /nfs/dbraw/zinc/96/96/65/555969665.db2.gz FVTZHYKKPFNLRY-UHFFFAOYSA-N 0 2 467.572 4.595 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(NC(=O)COc4cccc(C)c4)cc3s2)cc1 ZINC000015729310 555969957 /nfs/dbraw/zinc/96/99/57/555969957.db2.gz DLIROKDWDQJBDX-UHFFFAOYSA-N 0 2 467.572 4.731 50 0 JJAALN CCOc1ccc(NS(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)s3)ccc2C)cc1 ZINC000012532468 556003017 /nfs/dbraw/zinc/00/30/17/556003017.db2.gz YUVZTHCVJJANHL-UHFFFAOYSA-N 0 2 487.024 4.710 50 0 JJAALN O=S(=O)(Nc1ccccc1OC(F)F)c1cc(Br)ccc1Br ZINC000012536284 556009262 /nfs/dbraw/zinc/00/92/62/556009262.db2.gz QURAWMILVIJWND-UHFFFAOYSA-N 0 2 457.090 4.614 50 0 JJAALN COc1ccc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1OC ZINC000015834933 556020084 /nfs/dbraw/zinc/02/00/84/556020084.db2.gz KBRKHGNHERRDLL-GOSISDBHSA-N 0 2 499.614 4.543 50 0 JJAALN Cc1cc(NC(=O)CCc2ccccc2)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000015862132 556035167 /nfs/dbraw/zinc/03/51/67/556035167.db2.gz BERYPFQYYBLVCM-UHFFFAOYSA-N 0 2 451.573 4.977 50 0 JJAALN CC(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781449 556111885 /nfs/dbraw/zinc/11/18/85/556111885.db2.gz IJRQOUJBXOZWHD-JOCHJYFZSA-N 0 2 478.618 4.875 50 0 JJAALN CC(C)c1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781449 556111887 /nfs/dbraw/zinc/11/18/87/556111887.db2.gz IJRQOUJBXOZWHD-JOCHJYFZSA-N 0 2 478.618 4.875 50 0 JJAALN Cc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3nnc(C(C)C)s3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000024193023 556126410 /nfs/dbraw/zinc/12/64/10/556126410.db2.gz MHXUEMUBPNHKEV-KRWDZBQOSA-N 0 2 490.006 4.955 50 0 JJAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905443 556162825 /nfs/dbraw/zinc/16/28/25/556162825.db2.gz BVKPROATLNJSSI-UPVQGACJSA-N 0 2 492.645 4.545 50 0 JJAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905443 556162828 /nfs/dbraw/zinc/16/28/28/556162828.db2.gz BVKPROATLNJSSI-UPVQGACJSA-N 0 2 492.645 4.545 50 0 JJAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N[C@@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905434 556162837 /nfs/dbraw/zinc/16/28/37/556162837.db2.gz BVKPROATLNJSSI-VWNXMTODSA-N 0 2 492.645 4.545 50 0 JJAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905434 556162840 /nfs/dbraw/zinc/16/28/40/556162840.db2.gz BVKPROATLNJSSI-VWNXMTODSA-N 0 2 492.645 4.545 50 0 JJAALN CCOc1ccc2nc(NC(=O)CCc3csc(NS(=O)(=O)c4ccccc4)n3)sc2c1 ZINC000016848357 556169631 /nfs/dbraw/zinc/16/96/31/556169631.db2.gz SXZOJZVJMCKJRF-UHFFFAOYSA-N 0 2 488.616 4.524 50 0 JJAALN CCOc1ccc(NC(=O)Cc2ccc(NS(=O)(=O)c3cccs3)cc2)cc1OCC ZINC000029978204 556361477 /nfs/dbraw/zinc/36/14/77/556361477.db2.gz KFQQFVNROBHQOD-UHFFFAOYSA-N 0 2 460.577 4.528 50 0 JJAALN COc1cccc2c([C@H](C(=O)[O-])[N@@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c[nH]c21 ZINC000031816723 556407432 /nfs/dbraw/zinc/40/74/32/556407432.db2.gz MPDYHPRDFKSFHQ-HSZRJFAPSA-N 0 2 479.558 4.501 50 0 JJAALN COc1cccc2c([C@H](C(=O)[O-])[N@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c[nH]c21 ZINC000031816723 556407434 /nfs/dbraw/zinc/40/74/34/556407434.db2.gz MPDYHPRDFKSFHQ-HSZRJFAPSA-N 0 2 479.558 4.501 50 0 JJAALN COc1cc(NS(=O)(=O)c2cc(F)ccc2F)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033008014 569615867 /nfs/dbraw/zinc/61/58/67/569615867.db2.gz CSUFTADRYBSBNM-UHFFFAOYSA-N 0 2 475.498 4.636 50 0 JJAALN O=c1cc(CSc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccc(Cl)cn12 ZINC000033026155 569620952 /nfs/dbraw/zinc/62/09/52/569620952.db2.gz JWKBSVSLSCWWEP-UHFFFAOYSA-N 0 2 493.944 4.719 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774516 569626535 /nfs/dbraw/zinc/62/65/35/569626535.db2.gz XDZLNDKUSDQJQN-CQSZACIVSA-N 0 2 485.997 4.901 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774543 569626732 /nfs/dbraw/zinc/62/67/32/569626732.db2.gz SWBVZIYTTQLZSD-KRWDZBQOSA-N 0 2 479.606 4.864 50 0 JJAALN C[C@@H](Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccccc1 ZINC000064774736 569627020 /nfs/dbraw/zinc/62/70/20/569627020.db2.gz KQMWRFRYLRRGHL-MRXNPFEDSA-N 0 2 471.542 4.616 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(C)c(C)c2)[nH]c1=O ZINC000064774928 569627170 /nfs/dbraw/zinc/62/71/70/569627170.db2.gz OUCIRVRIYKVMEA-INIZCTEOSA-N 0 2 465.579 4.637 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000064774924 569627201 /nfs/dbraw/zinc/62/72/01/569627201.db2.gz NAIRVUGBOVWXSM-UHFFFAOYSA-N 0 2 465.579 4.557 50 0 JJAALN COc1cc(-c2nnc(CCC(=O)NC3CCCCC3)c(=O)[nH]2)ccc1OCc1ccccc1Cl ZINC000034766845 569658631 /nfs/dbraw/zinc/65/86/31/569658631.db2.gz RJGWJTLXDZNPKO-UHFFFAOYSA-N 0 2 496.995 4.867 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000035377990 569685520 /nfs/dbraw/zinc/68/55/20/569685520.db2.gz HEPJZOOCFPMVQN-CYBMUJFWSA-N 0 2 471.970 4.674 50 0 JJAALN CCC(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cc(C)cc2C)[nH]c1=O ZINC000035377985 569685680 /nfs/dbraw/zinc/68/56/80/569685680.db2.gz CQWOGCBPHZHJRG-INIZCTEOSA-N 0 2 465.579 4.637 50 0 JJAALN O=C1[C@@H]2C(=C(O)[C@@H]1c1ccccc1)C(=C(O)c1ccc(Br)cc1)N1N=Cc3ccccc3[C@@H]21 ZINC000071785207 569698200 /nfs/dbraw/zinc/69/82/00/569698200.db2.gz DKCIDPGDSNGZMM-VDLPQLTJSA-N 0 2 499.364 4.573 50 0 JJAALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c32)c(OC)c1OC ZINC000096115178 569734192 /nfs/dbraw/zinc/73/41/92/569734192.db2.gz BHIKRVFJIGDZEN-MRXNPFEDSA-N 0 2 474.465 4.632 50 0 biogenic JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@@H](c1cc(F)c(F)c(F)c1)CC(=O)O2 ZINC000096115775 569734724 /nfs/dbraw/zinc/73/47/24/569734724.db2.gz NQWRHWZFTFXGTK-CYBMUJFWSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN O=C1C[C@H](c2cc(F)c(F)c(F)c2)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115775 569734725 /nfs/dbraw/zinc/73/47/25/569734725.db2.gz NQWRHWZFTFXGTK-CYBMUJFWSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN COc1ccc(Cn2c(=O)c3ccc(C(=O)N[C@@H]4CCC[C@@H](C)[C@H]4C)cc3[nH]c2=S)cc1 ZINC000036064658 569756697 /nfs/dbraw/zinc/75/66/97/569756697.db2.gz PIMNAKSCTYQHCF-WHSLLNHNSA-N 0 2 451.592 4.670 50 0 JJAALN Cc1ccc(N2N=C(C(=O)c3ccccc3)[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(O)=C32)cc1 ZINC000100893405 569774552 /nfs/dbraw/zinc/77/45/52/569774552.db2.gz QKUJSRDZUJTHIE-GMAHTHKFSA-N 0 2 457.917 4.574 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccccc1O ZINC000100958072 569777909 /nfs/dbraw/zinc/77/79/09/569777909.db2.gz LIHSAWGPEYQXCL-VWLOTQADSA-N 0 2 452.514 4.560 50 0 JJAALN CS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1Cl)CC(c1ccc(Cl)cc1)=N2 ZINC000101032969 569780126 /nfs/dbraw/zinc/78/01/26/569780126.db2.gz ZFCAVFBYMRTIHO-MRXNPFEDSA-N 0 2 470.769 4.666 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)c(OC)c1 ZINC000101494742 569799865 /nfs/dbraw/zinc/79/98/65/569799865.db2.gz ZZJZFUKPIXOZBU-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)c(OC)c1 ZINC000101494742 569799866 /nfs/dbraw/zinc/79/98/66/569799866.db2.gz ZZJZFUKPIXOZBU-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@H](c3ccccc3)C2)c(=O)n1Cc1ccccc1 ZINC000101494814 569800103 /nfs/dbraw/zinc/80/01/03/569800103.db2.gz MYTGIYXZBKMSGF-QFIPXVFZSA-N 0 2 455.539 4.648 50 0 JJAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@H](c2ccccc2)C1 ZINC000101494814 569800104 /nfs/dbraw/zinc/80/01/04/569800104.db2.gz MYTGIYXZBKMSGF-QFIPXVFZSA-N 0 2 455.539 4.648 50 0 JJAALN COc1cc([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)cc(OC)c1OC ZINC000101495089 569800136 /nfs/dbraw/zinc/80/01/36/569800136.db2.gz JAJNUMQAZHDWIN-IBGZPJMESA-N 0 2 499.614 4.543 50 0 JJAALN O=c1[nH]c(O)c(C2=Nc3ccccc3S[C@@H](c3ccccc3)C2)c(=O)n1Cc1ccccc1 ZINC000101494816 569800161 /nfs/dbraw/zinc/80/01/61/569800161.db2.gz MYTGIYXZBKMSGF-JOCHJYFZSA-N 0 2 455.539 4.648 50 0 JJAALN O=c1[nH]c(=O)n(Cc2ccccc2)c(O)c1C1=Nc2ccccc2S[C@@H](c2ccccc2)C1 ZINC000101494816 569800162 /nfs/dbraw/zinc/80/01/62/569800162.db2.gz MYTGIYXZBKMSGF-JOCHJYFZSA-N 0 2 455.539 4.648 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)cc1OC ZINC000101495524 569800460 /nfs/dbraw/zinc/80/04/60/569800460.db2.gz PUPXBROTWRPGTD-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)cc1OC ZINC000101495524 569800462 /nfs/dbraw/zinc/80/04/62/569800462.db2.gz PUPXBROTWRPGTD-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)[nH]c(=S)n(C)c3=O)=Nc3ccccc3S2)c1 ZINC000101495601 569800748 /nfs/dbraw/zinc/80/07/48/569800748.db2.gz KLGZDGODXLWTOY-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN COc1ccc(OC)c([C@@H]2CC(c3c(=O)[nH]c(=S)n(C)c3O)=Nc3ccccc3S2)c1 ZINC000101495601 569800749 /nfs/dbraw/zinc/80/07/49/569800749.db2.gz KLGZDGODXLWTOY-SFHVURJKSA-N 0 2 455.561 4.524 50 0 JJAALN COc1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1 ZINC000101505750 569801176 /nfs/dbraw/zinc/80/11/76/569801176.db2.gz NSICRUIFVNVBJX-UHFFFAOYSA-N 0 2 454.939 4.853 50 0 JJAALN CCS(=O)(=O)Nc1nc2n(n1)[C@@H](c1ccc(Cl)cc1)CC(c1ccc(Br)cc1)=N2 ZINC000101520257 569801279 /nfs/dbraw/zinc/80/12/79/569801279.db2.gz GSRKQINRTWBTSQ-QGZVFWFLSA-N 0 2 494.802 4.512 50 0 JJAALN Cc1[nH]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1CCC(=O)N1CCc2ccccc2C1 ZINC000101832907 569805633 /nfs/dbraw/zinc/80/56/33/569805633.db2.gz MBRAKVUBFBXSKT-UHFFFAOYSA-N 0 2 458.587 4.836 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccccc4)nn3[C@@H](c3ccc(F)cc3)C2)cc1 ZINC000101836486 569805999 /nfs/dbraw/zinc/80/59/99/569805999.db2.gz AQPHBYXUFXWCLH-JOCHJYFZSA-N 0 2 461.522 4.582 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000105370199 569852979 /nfs/dbraw/zinc/85/29/79/569852979.db2.gz XLDDAQFPRLNXRI-NOZRDPDXSA-N 0 2 452.514 4.763 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000248037470 570073013 /nfs/dbraw/zinc/07/30/13/570073013.db2.gz NUCQLNBXDZQCDU-GPOLMCQNSA-N 0 2 480.524 4.577 50 0 JJAALN O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc32)O1 ZINC000253412679 570097976 /nfs/dbraw/zinc/09/79/76/570097976.db2.gz RSEMBESAIMMONN-HNNXBMFYSA-N 0 2 462.841 4.989 50 0 JJAALN COc1ccc(-c2coc3c4c(cc(=O)c-3c2O)OC(=O)C[C@H]4c2ccc(O)c(Cl)c2)cc1OC ZINC000263585759 570171363 /nfs/dbraw/zinc/17/13/63/570171363.db2.gz MDQAVLNSRPXICA-AWEZNQCLSA-N 0 2 494.883 4.983 50 0 JJAALN COc1ccc(-c2coc3c(c(O)cc4c3[C@H](c3ccc(O)c(Cl)c3)CC(=O)O4)c2=O)cc1OC ZINC000263585759 570171364 /nfs/dbraw/zinc/17/13/64/570171364.db2.gz MDQAVLNSRPXICA-AWEZNQCLSA-N 0 2 494.883 4.983 50 0 JJAALN CCOc1ccc([C@H]2c3cc(OC)c(OC)cc3CC(=O)N2c2ccc(C(=O)OC)cc2)cc1 ZINC000001322246 194085138 /nfs/dbraw/zinc/08/51/38/194085138.db2.gz IMDIWKAAAAZQFP-SANMLTNESA-N 0 2 461.514 4.568 50 0 biogenic JJAALN Cc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c(C)c1 ZINC000003282938 194262750 /nfs/dbraw/zinc/26/27/50/194262750.db2.gz BOZXFDRAZGOCFB-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN CCOc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc(Br)c1OCc1ccc(C)cc1 ZINC000003642639 194347597 /nfs/dbraw/zinc/34/75/97/194347597.db2.gz VSVHGFDNWLSQST-APWZRJJASA-N 0 2 452.370 4.523 50 0 JJAALN Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000003947388 194366913 /nfs/dbraw/zinc/36/69/13/194366913.db2.gz HQVWMRWLRIGKEU-UHFFFAOYSA-N 0 2 479.583 4.937 50 0 JJAALN O=S(=O)(Nc1ccccc1NS(=O)(=O)c1ccc2ccccc2c1)c1ccc(F)cc1 ZINC000012605222 195050720 /nfs/dbraw/zinc/05/07/20/195050720.db2.gz KMGATZZDZRJFDP-UHFFFAOYSA-N 0 2 456.520 4.581 50 0 JJAALN CCc1cccc(C)c1NC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)cc1 ZINC000012780335 195124256 /nfs/dbraw/zinc/12/42/56/195124256.db2.gz SOTQELLRPCSOKF-NRFANRHFSA-N 0 2 478.618 4.622 50 0 JJAALN CCc1cccc(C)c1NC(=O)c1ccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)cc1 ZINC000012780335 195124259 /nfs/dbraw/zinc/12/42/59/195124259.db2.gz SOTQELLRPCSOKF-NRFANRHFSA-N 0 2 478.618 4.622 50 0 JJAALN COc1cc(NC(=O)c2ccccc2C)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000021353353 195297074 /nfs/dbraw/zinc/29/70/74/195297074.db2.gz JWJFPXWNDGPTGA-UHFFFAOYSA-N 0 2 453.545 4.666 50 0 JJAALN CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3nnc(-c4cccc(Br)c4)n3n2)cc1 ZINC000033277245 519442434 /nfs/dbraw/zinc/44/24/34/519442434.db2.gz RUANCPXLMTXCCZ-UHFFFAOYSA-N 0 2 486.395 4.553 50 0 JJAALN CCCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000009009324 520223949 /nfs/dbraw/zinc/22/39/49/520223949.db2.gz WBMUSFPQXIUMDM-UHFFFAOYSA-N 0 2 480.521 4.880 50 0 JJAALN CCOc1ccc(NS(=O)(=O)c2ccc(/C=C/c3onc(C)c3NC(=O)CC)s2)cc1 ZINC000033306516 521131187 /nfs/dbraw/zinc/13/11/87/521131187.db2.gz QDWMTXFQJYTKBY-ZRDIBKRKSA-N 0 2 461.565 4.763 50 0 JJAALN CCC(=O)Nc1c(C)noc1C=Cc1ccc(S(=O)(=O)Nc2ccc(C(C)=O)cc2)s1 ZINC000033306485 521192892 /nfs/dbraw/zinc/19/28/92/521192892.db2.gz DZMXGOJUHUIOFH-PKNBQFBNSA-N 0 2 459.549 4.567 50 0 JJAALN CCC(=O)Nc1c(C)noc1C=Cc1ccc(S(=O)(=O)Nc2cccc(C(C)=O)c2)s1 ZINC000033306540 521195669 /nfs/dbraw/zinc/19/56/69/521195669.db2.gz FGXKXADJYVEDLR-CSKARUKUSA-N 0 2 459.549 4.567 50 0 JJAALN CCOc1ccccc1NS(=O)(=O)c1c2oc(C(=O)N3CCCC3)c(C)c2cc(C)c1C ZINC000065010528 521553690 /nfs/dbraw/zinc/55/36/90/521553690.db2.gz LIKYRCQUALDYGF-UHFFFAOYSA-N 0 2 456.564 4.794 50 0 JJAALN COc1ccc(C)cc1NS(=O)(=O)c1ccc(/C=C/c2onc(C)c2NC(=O)C2CC2)s1 ZINC000033306663 523844762 /nfs/dbraw/zinc/84/47/62/523844762.db2.gz BNIVHZUXUZQWOY-JXMROGBWSA-N 0 2 473.576 4.681 50 0 JJAALN Cc1cccc(CNC(=O)CCc2nnc(-c3ccc(OCc4ccccc4F)cc3)[nH]c2=O)c1 ZINC000034763029 524416005 /nfs/dbraw/zinc/41/60/05/524416005.db2.gz MBLKLVSEQRODAL-UHFFFAOYSA-N 0 2 472.520 4.520 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cc1 ZINC000017250318 525089135 /nfs/dbraw/zinc/08/91/35/525089135.db2.gz SMZMZGRKNFBUGY-UHFFFAOYSA-N 0 2 458.902 4.975 50 0 JJAALN O=C(CCc1ccc(-c2ccccc2F)o1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008706627 526584477 /nfs/dbraw/zinc/58/44/77/526584477.db2.gz CBJFJIYZXYXDOX-UHFFFAOYSA-N 0 2 471.535 4.914 50 0 JJAALN O=C(c1cc2ccccc2cc1[N-]S(=O)(=O)c1cccs1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000022505351 526640243 /nfs/dbraw/zinc/64/02/43/526640243.db2.gz HEEJLBVSYVMZMM-UHFFFAOYSA-N 0 2 491.638 4.660 50 0 JJAALN Cn1c2cc(NS(=O)(=O)c3cccs3)c(Sc3ccccc3Cl)cc2n(C)c1=O ZINC000045941097 527096559 /nfs/dbraw/zinc/09/65/59/527096559.db2.gz PSBDMRAVYNTORO-UHFFFAOYSA-N 0 2 466.009 4.544 50 0 JJAALN O=C(Nc1cccc2nsnc21)c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1 ZINC000033170524 527389237 /nfs/dbraw/zinc/38/92/37/527389237.db2.gz PRHYOCASKNEIMM-UHFFFAOYSA-N 0 2 495.405 4.568 50 0 JJAALN Cc1nn(-c2ccccc2)c2c1[C@H](c1ccco1)c1c3nc(-c4ccccc4O)nn3cnc1O2 ZINC000013816971 527553934 /nfs/dbraw/zinc/55/39/34/527553934.db2.gz LKPFPQXCCSAXQQ-NRFANRHFSA-N 0 2 462.469 4.870 50 0 JJAALN O=S(=O)(Nc1ccccc1)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)cc1 ZINC000000640018 553723417 /nfs/dbraw/zinc/72/34/17/553723417.db2.gz RHFRSDLXHFOXKB-UHFFFAOYSA-N 0 2 457.360 4.595 50 0 JJAALN O=C(N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl)c1ccccc1 ZINC000000825899 553788249 /nfs/dbraw/zinc/78/82/49/553788249.db2.gz WBHLXGHICMWROK-AWEZNQCLSA-N 0 2 481.630 4.862 50 0 JJAALN CCCS(=O)(=O)c1c(C(=O)c2ccccc2)n2ccc3ccccc3c2c1S(=O)(=O)CCC ZINC000000826061 553788360 /nfs/dbraw/zinc/78/83/60/553788360.db2.gz URPZRDIJQKPJFZ-UHFFFAOYSA-N 0 2 483.611 4.691 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccc(-c4ccccc4)cc3)cc2)no1 ZINC000000935614 553873214 /nfs/dbraw/zinc/87/32/14/553873214.db2.gz OJGPRDJVIDLIDP-GOSISDBHSA-N 0 2 477.542 4.857 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3c4ccccc4Oc4ccccc43)cc2)nc(C)n1 ZINC000000994703 553896989 /nfs/dbraw/zinc/89/69/89/553896989.db2.gz LPRYUQBKHCHILB-UHFFFAOYSA-N 0 2 486.553 4.771 50 0 JJAALN CCCCCn1c2nc3ccccc3nc2c(C(=O)OCC)c1NS(=O)(=O)c1ccccc1 ZINC000002313110 554144144 /nfs/dbraw/zinc/14/41/44/554144144.db2.gz HZELKDZEUKHXOQ-UHFFFAOYSA-N 0 2 466.563 4.752 50 0 JJAALN COc1cc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1Cl ZINC000002323442 554148171 /nfs/dbraw/zinc/14/81/71/554148171.db2.gz WKICNHYJOLIFSW-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN Cc1cc(C)n(-c2ccc(S(=O)(=O)Nc3nc4ccccc4nc3N(C)Cc3ccccc3)cc2)n1 ZINC000002329018 554150428 /nfs/dbraw/zinc/15/04/28/554150428.db2.gz QZOCZJUXNGJYMG-UHFFFAOYSA-N 0 2 498.612 4.870 50 0 JJAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000002344558 554158185 /nfs/dbraw/zinc/15/81/85/554158185.db2.gz IVGXLYJVNAUHNH-UHFFFAOYSA-N 0 2 461.547 4.749 50 0 JJAALN Cc1nn(C)c(-c2nnc(Nc3ccn(Cc4c(F)cccc4Cl)n3)s2)c1Br ZINC000002731350 554315553 /nfs/dbraw/zinc/31/55/53/554315553.db2.gz CWSWJOKNRCDWNZ-UHFFFAOYSA-N 0 2 482.770 4.790 50 0 JJAALN C[C@@H](c1nnc(Nc2ccn(Cc3ccccc3Cl)n2)s1)n1cc(Br)cn1 ZINC000002731628 554315916 /nfs/dbraw/zinc/31/59/16/554315916.db2.gz MFQPDTUYBGYHEA-NSHDSACASA-N 0 2 464.780 4.748 50 0 JJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1OC ZINC000003630078 554467038 /nfs/dbraw/zinc/46/70/38/554467038.db2.gz FNYGEEWWNLHOSJ-UHFFFAOYSA-N 0 2 461.543 4.571 50 0 JJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)c(OC)c1 ZINC000003631245 554467945 /nfs/dbraw/zinc/46/79/45/554467945.db2.gz DWWBLLNHXWYIOU-UHFFFAOYSA-N 0 2 461.543 4.571 50 0 JJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2[nH]cc(C(=O)N[C@@H]3CCCC[C@H]3C)c(=O)c2c1 ZINC000008813240 554695682 /nfs/dbraw/zinc/69/56/82/554695682.db2.gz XLZCAPQLVQVESO-JLTOFOAXSA-N 0 2 488.009 4.599 50 0 JJAALN Cc1c(Cl)cccc1NS(=O)(=O)c1ccc2ncc(C(=O)N[C@@H]3CCCC[C@H]3C)c(O)c2c1 ZINC000008813240 554695684 /nfs/dbraw/zinc/69/56/84/554695684.db2.gz XLZCAPQLVQVESO-JLTOFOAXSA-N 0 2 488.009 4.599 50 0 JJAALN O=C(NN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)c1sc2ccccc2c1Cl ZINC000008862238 554759889 /nfs/dbraw/zinc/75/98/89/554759889.db2.gz ZOVWMVYAQBFCSL-UHFFFAOYSA-N 0 2 461.930 4.695 50 0 JJAALN CC(C)CCN1c2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2OCC(C)(C)C1=O ZINC000009174038 554954923 /nfs/dbraw/zinc/95/49/23/554954923.db2.gz WPQSCTDYGRLKIH-UHFFFAOYSA-N 0 2 452.523 4.563 50 0 JJAALN COc1ccc(C2=NN(C3=NC(=O)[C@@H](CC(=O)Nc4ccc(F)cc4)S3)[C@@H](c3ccco3)C2)cc1 ZINC000009548848 555345712 /nfs/dbraw/zinc/34/57/12/555345712.db2.gz LSPWUGPTEARISF-IFMALSPDSA-N 0 2 492.532 4.605 50 0 JJAALN CCOC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC ZINC000009646526 555359972 /nfs/dbraw/zinc/35/99/72/555359972.db2.gz SFBOPHBUVFOCNF-UHFFFAOYSA-N 0 2 473.931 4.689 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(NC(=O)Nc4ccc5c(c4)OCCO5)ccc3s2)cc1 ZINC000013347569 555377811 /nfs/dbraw/zinc/37/78/11/555377811.db2.gz CNJDARDEAMKKSY-UHFFFAOYSA-N 0 2 496.570 4.821 50 0 JJAALN Cc1ccc(CNC(=O)Nc2ccc3nc(NS(=O)(=O)c4ccccc4)sc3c2)cc1 ZINC000013349306 555379602 /nfs/dbraw/zinc/37/96/02/555379602.db2.gz RALVFOBDJXWXTF-UHFFFAOYSA-N 0 2 452.561 4.727 50 0 JJAALN COc1ccc(OC)c(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1 ZINC000013361364 555386984 /nfs/dbraw/zinc/38/69/84/555386984.db2.gz ASORQWQKECLJPF-UHFFFAOYSA-N 0 2 484.559 4.758 50 0 JJAALN COc1ccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)cc1OC ZINC000013361360 555387031 /nfs/dbraw/zinc/38/70/31/555387031.db2.gz ZNHDAIBUGGSSAM-UHFFFAOYSA-N 0 2 484.559 4.758 50 0 JJAALN O=C(NCc1ccc(F)cc1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1 ZINC000013361414 555387331 /nfs/dbraw/zinc/38/73/31/555387331.db2.gz BMNUAMVPZNMPSW-UHFFFAOYSA-N 0 2 456.524 4.558 50 0 JJAALN CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1 ZINC000009601659 555426699 /nfs/dbraw/zinc/42/66/99/555426699.db2.gz QKRUWWJOVAQCOD-UHFFFAOYSA-N 0 2 497.602 4.724 50 0 JJAALN CC(C)Cn1c(=O)c2ccc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2[nH]c1=S ZINC000009631837 555461698 /nfs/dbraw/zinc/46/16/98/555461698.db2.gz WQIPLTCMBRQUMG-UHFFFAOYSA-N 0 2 490.551 4.696 50 0 JJAALN O=C(Cc1csc(NS(=O)(=O)c2ccccc2)n1)Nc1ccc(Oc2ccccc2)cc1 ZINC000009828717 555526890 /nfs/dbraw/zinc/52/68/90/555526890.db2.gz CUXAAGWVSXNKLM-UHFFFAOYSA-N 0 2 465.556 4.917 50 0 JJAALN Cc1ccc(S(=O)(=O)Nc2nc3ccc(C)cc3nc2Nc2ccc3c(c2)OCCO3)cc1 ZINC000009858092 555559658 /nfs/dbraw/zinc/55/96/58/555559658.db2.gz ILXMNRXQBAFQIS-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3ccc4c(c3)OCCO4)nc2c1 ZINC000009858126 555559756 /nfs/dbraw/zinc/55/97/56/555559756.db2.gz WOMGWGGMKWFTCD-UHFFFAOYSA-N 0 2 482.949 4.907 50 0 JJAALN COc1ccccc1[C@@H]1CC(c2ccccc2)=NN1C1=NC(=O)[C@H](CC(=O)Nc2ccccc2)S1 ZINC000020134582 555659097 /nfs/dbraw/zinc/65/90/97/555659097.db2.gz IDGMNIBTESILJQ-UPVQGACJSA-N 0 2 484.581 4.873 50 0 JJAALN Cc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000011695883 555802624 /nfs/dbraw/zinc/80/26/24/555802624.db2.gz PGQTZTJBGCJANN-UHFFFAOYSA-N 0 2 463.584 4.949 50 0 JJAALN Cc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000011695883 555802627 /nfs/dbraw/zinc/80/26/27/555802627.db2.gz PGQTZTJBGCJANN-UHFFFAOYSA-N 0 2 463.584 4.949 50 0 JJAALN COc1ccccc1NC(=O)CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1 ZINC000011695882 555802706 /nfs/dbraw/zinc/80/27/06/555802706.db2.gz MGUMOHFHMKWIRY-UHFFFAOYSA-N 0 2 479.583 4.649 50 0 JJAALN COc1ccccc1NC(=O)CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1 ZINC000011695882 555802709 /nfs/dbraw/zinc/80/27/09/555802709.db2.gz MGUMOHFHMKWIRY-UHFFFAOYSA-N 0 2 479.583 4.649 50 0 JJAALN C[C@@H]1CCCN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)cc2)C1 ZINC000020568971 555822649 /nfs/dbraw/zinc/82/26/49/555822649.db2.gz JPYYQYZDLMXIMO-GFCCVEGCSA-N 0 2 497.853 4.868 50 0 JJAALN O=C1NC(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000015229357 555888708 /nfs/dbraw/zinc/88/87/08/555888708.db2.gz IRCAMXATBPTMJB-QPEQYQDCSA-N 0 2 472.520 4.668 50 0 JJAALN CCCCCCOc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000012137224 555914479 /nfs/dbraw/zinc/91/44/79/555914479.db2.gz OTWUKXHNCMVTHQ-UHFFFAOYSA-N 0 2 457.552 4.995 50 0 JJAALN CC(C)c1ccc(NC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781446 556111978 /nfs/dbraw/zinc/11/19/78/556111978.db2.gz IJRQOUJBXOZWHD-QFIPXVFZSA-N 0 2 478.618 4.875 50 0 JJAALN CC(C)c1ccc(NC(=O)c2ccc(NC(=O)CC3SC(N4CCCCC4)=NC3=O)cc2)cc1 ZINC000012781446 556111979 /nfs/dbraw/zinc/11/19/79/556111979.db2.gz IJRQOUJBXOZWHD-QFIPXVFZSA-N 0 2 478.618 4.875 50 0 JJAALN O=c1nc(CN2CCN(c3ccccc3O)CC2)[nH]c2cc(-c3ccc(Cl)cc3)sc21 ZINC000024972794 556166234 /nfs/dbraw/zinc/16/62/34/556166234.db2.gz TXVXQFCAMYYYAX-UHFFFAOYSA-N 0 2 452.967 4.745 50 0 JJAALN CC(=O)Nc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000017180692 556234697 /nfs/dbraw/zinc/23/46/97/556234697.db2.gz VJQWVVVZGYXVRK-UHFFFAOYSA-N 0 2 467.938 4.786 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccccc2Cl)cc1 ZINC000017205984 556240630 /nfs/dbraw/zinc/24/06/30/556240630.db2.gz IDQCTTIPCYEIAN-UHFFFAOYSA-N 0 2 454.939 4.705 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1OC ZINC000017207843 556241099 /nfs/dbraw/zinc/24/10/99/556241099.db2.gz VNYFSJVVXVEQRH-UHFFFAOYSA-N 0 2 464.547 4.808 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1cccc(Br)c1)c1ccccc1 ZINC000017248764 556247500 /nfs/dbraw/zinc/24/75/00/556247500.db2.gz INZPSMVLCJUNKO-UHFFFAOYSA-N 0 2 455.337 4.937 50 0 JJAALN COc1ccc(CCNc2nc3ccccc3nc2NS(=O)(=O)c2cc(C)ccc2C)cc1OC ZINC000017248222 556247526 /nfs/dbraw/zinc/24/75/26/556247526.db2.gz DDPUEMLISVRWRN-UHFFFAOYSA-N 0 2 492.601 4.719 50 0 JJAALN COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC ZINC000018121804 556290853 /nfs/dbraw/zinc/29/08/53/556290853.db2.gz HWCFNAAYDFUGQA-JWQCQUIFSA-N 0 2 496.567 4.865 50 0 JJAALN Cn1c(=O)c(C(c2ccccc2Cl)c2c(O)c3ccccc3n(C)c2=O)c(O)c2ccccc21 ZINC000018199518 556306802 /nfs/dbraw/zinc/30/68/02/556306802.db2.gz YJJHVQKGWALAGD-UHFFFAOYSA-N 0 2 472.928 4.635 50 0 JJAALN COc1ccc(OC)c(S(=O)(=O)Nc2c3ccccc3oc2C(=O)c2ccc(F)cc2)c1 ZINC000027995384 556312413 /nfs/dbraw/zinc/31/24/13/556312413.db2.gz ASJDUMXILBRHSO-UHFFFAOYSA-N 0 2 455.463 4.621 50 0 JJAALN CC(=O)c1ccc(NC(=O)C[C@H]2SC(N3N=C(c4cccs4)C[C@H]3c3ccco3)=NC2=O)cc1 ZINC000013130284 556355115 /nfs/dbraw/zinc/35/51/15/556355115.db2.gz XITYIUJDLVCGEG-GHTZIAJQSA-N 0 2 492.582 4.722 50 0 JJAALN COc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c2c1 ZINC000031813576 556406766 /nfs/dbraw/zinc/40/67/66/556406766.db2.gz YELMKJBYUUCMRM-QHCPKHFHSA-N 0 2 479.558 4.501 50 0 JJAALN COc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCc4nc(-c5ccc(OC)c(OC)c5)sc4C3)c2c1 ZINC000031813576 556406768 /nfs/dbraw/zinc/40/67/68/556406768.db2.gz YELMKJBYUUCMRM-QHCPKHFHSA-N 0 2 479.558 4.501 50 0 JJAALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)NCc3ccc(Cl)cc3)[nH]c2=O)cc1 ZINC000032724063 556476201 /nfs/dbraw/zinc/47/62/01/556476201.db2.gz FRSDMLZHRMOOLQ-UHFFFAOYSA-N 0 2 456.999 4.527 50 0 JJAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc2oc(-c3cc(F)ccc3Br)nc2c1 ZINC000032915882 556539601 /nfs/dbraw/zinc/53/96/01/556539601.db2.gz FGTCLLVEMYTXBT-UHFFFAOYSA-N 0 2 466.288 4.802 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000064687509 569623756 /nfs/dbraw/zinc/62/37/56/569623756.db2.gz GWSOCCOHCAUUGZ-UHFFFAOYSA-N 0 2 491.495 4.588 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2cccc3ccccc32)[nH]c1=O ZINC000064687498 569623778 /nfs/dbraw/zinc/62/37/78/569623778.db2.gz KIYDOXWKNCENKD-UHFFFAOYSA-N 0 2 473.558 4.703 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)[nH]c1=O ZINC000064774469 569626377 /nfs/dbraw/zinc/62/63/77/569626377.db2.gz DNSSGTUSZSCAIZ-UHFFFAOYSA-N 0 2 471.970 4.512 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@H](C)C(=O)Nc2c(C)cccc2Cl)[nH]c1=O ZINC000064774518 569626525 /nfs/dbraw/zinc/62/65/25/569626525.db2.gz XAOIIUQVVGFYRT-CQSZACIVSA-N 0 2 485.997 4.901 50 0 JJAALN CC(=O)Nc1c(C)cc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2c(C)cccc2Cl)[nH]c1=O ZINC000064774519 569626605 /nfs/dbraw/zinc/62/66/05/569626605.db2.gz XAOIIUQVVGFYRT-AWEZNQCLSA-N 0 2 485.997 4.901 50 0 JJAALN Cc1ccc(NC(=O)[C@H](C)Sc2nnc(-c3ccccc3NC(=O)C(C)C)c(=O)[nH]2)cc1C ZINC000064774632 569626836 /nfs/dbraw/zinc/62/68/36/569626836.db2.gz GZLSJTMDNFLGHR-INIZCTEOSA-N 0 2 465.579 4.575 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccc(Cl)cc2)[nH]c1=O ZINC000064774603 569626904 /nfs/dbraw/zinc/62/69/04/569626904.db2.gz YTAUAFPUBVFHQW-ZDUSSCGKSA-N 0 2 471.970 4.611 50 0 JJAALN O=C(CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1)Nc1cccc(Cl)c1 ZINC000064774741 569627052 /nfs/dbraw/zinc/62/70/52/569627052.db2.gz SBCYHLJEZYKOQH-UHFFFAOYSA-N 0 2 491.960 4.881 50 0 JJAALN Cc1c(S(=O)(=O)Nc2ccc(C)cn2)cc(-c2nc(-c3cccc(Cl)c3)cs2)n1C ZINC000065008905 569647891 /nfs/dbraw/zinc/64/78/91/569647891.db2.gz JCRMYQOLEVEVPJ-UHFFFAOYSA-N 0 2 458.996 5.282 50 0 JJAALN CCCCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074603 569657123 /nfs/dbraw/zinc/65/71/23/569657123.db2.gz IRALKQXJLPSDHT-UHFFFAOYSA-N 0 2 465.984 4.920 50 0 JJAALN CN(Cc1ccccc1)C(=O)CCc1nnc(-c2ccc(OCc3cccc(F)c3)cc2)[nH]c1=O ZINC000034763146 569658116 /nfs/dbraw/zinc/65/81/16/569658116.db2.gz RFCZWOLVSCUVCG-UHFFFAOYSA-N 0 2 472.520 4.554 50 0 JJAALN COc1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)cs2)c1 ZINC000065117064 569666967 /nfs/dbraw/zinc/66/69/67/569666967.db2.gz SPHRFZJQVBINHV-UHFFFAOYSA-N 0 2 477.633 4.616 50 0 JJAALN COC(=O)C[C@@H](c1ccc(OC)cc1OC)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096113797 569732850 /nfs/dbraw/zinc/73/28/50/569732850.db2.gz ACOZWWFXOHEARO-FQEVSTJZSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN O=c1cc(-c2ccccc2)oc2c1c(O)cc1c2[C@H](c2coc3ccccc3c2=O)CC(=O)O1 ZINC000096114295 569733547 /nfs/dbraw/zinc/73/35/47/569733547.db2.gz IEOGBPONBHGDBB-INIZCTEOSA-N 0 2 452.418 4.713 50 0 biogenic JJAALN COC(=O)C[C@@H](c1ccc(OC)c(OC)c1)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096115629 569734662 /nfs/dbraw/zinc/73/46/62/569734662.db2.gz MWZSCIJYLGVTLF-IBGZPJMESA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cccc(OC)c1OC)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116009 569735089 /nfs/dbraw/zinc/73/50/89/569735089.db2.gz RHDYZGYXXNPEEH-KRWDZBQOSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cccc(OC)c1OC)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116009 569735091 /nfs/dbraw/zinc/73/50/91/569735091.db2.gz RHDYZGYXXNPEEH-KRWDZBQOSA-N 0 2 476.481 4.583 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)cc(=O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096116112 569735164 /nfs/dbraw/zinc/73/51/64/569735164.db2.gz LUQLLSCJYWMIQN-GOSISDBHSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COC(=O)C[C@H](c1cc2cccc(C)c2[nH]c1=O)c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000096116112 569735165 /nfs/dbraw/zinc/73/51/65/569735165.db2.gz LUQLLSCJYWMIQN-GOSISDBHSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COC(=O)C[C@@H](c1cc2ccc(C)cc2[nH]c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc21 ZINC000096221473 569738768 /nfs/dbraw/zinc/73/87/68/569738768.db2.gz WQLNYSJOPXOKPK-FQEVSTJZSA-N 0 2 497.503 4.716 50 0 biogenic JJAALN COc1cc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1O ZINC000100065332 569752238 /nfs/dbraw/zinc/75/22/38/569752238.db2.gz LUYSNAQWVVXNAL-UHFFFAOYSA-N 0 2 482.540 4.980 50 0 JJAALN COc1ccc([C@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000101000071 569778821 /nfs/dbraw/zinc/77/88/21/569778821.db2.gz HXZJFOPOIZOKKF-JOCHJYFZSA-N 0 2 493.976 4.797 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)cc1 ZINC000101021923 569779710 /nfs/dbraw/zinc/77/97/10/569779710.db2.gz GBAJGAHAYGROOW-OAQYLSRUSA-N 0 2 481.940 4.927 50 0 JJAALN Cc1nc(-n2[nH]c(C)c(Cc3ccc(C)cc3)c2=O)sc1C(=O)N1CCc2ccccc2C1 ZINC000101505397 569801208 /nfs/dbraw/zinc/80/12/08/569801208.db2.gz OIMODUMJRJURBN-UHFFFAOYSA-N 0 2 458.587 4.749 50 0 JJAALN CCS(=O)(=O)Nc1nc2n(n1)[C@H](c1ccc(Cl)cc1)CC(c1ccc(Br)cc1)=N2 ZINC000101520253 569801299 /nfs/dbraw/zinc/80/12/99/569801299.db2.gz GSRKQINRTWBTSQ-KRWDZBQOSA-N 0 2 494.802 4.512 50 0 JJAALN Cc1ccc(C2=Nc3nc(NS(=O)(=O)c4ccc(C)cc4)nn3[C@H](c3ccccc3)C2)cc1 ZINC000101835450 569805783 /nfs/dbraw/zinc/80/57/83/569805783.db2.gz ZVBGKJHWPYTIMV-QHCPKHFHSA-N 0 2 457.559 4.752 50 0 JJAALN O=C(C[C@@H]1SC(=O)NC1=O)Oc1ccc([C@H]2Oc3ccccc3[C@H]3CC(c4ccccc4)=NN32)cc1 ZINC000101997481 569808793 /nfs/dbraw/zinc/80/87/93/569808793.db2.gz SDOVZPGNGSHGKS-VIICAESSSA-N 0 2 499.548 4.576 50 0 JJAALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)ccc1O ZINC000253397693 570096050 /nfs/dbraw/zinc/09/60/50/570096050.db2.gz BOWHZSBVAAWGTA-HNNXBMFYSA-N 0 2 464.857 4.974 50 0 JJAALN COc1ccc2occ([C@H]3CC(=O)Oc4ccc(C(=O)c5ccc(Cl)cc5)c(O)c43)c(=O)c2c1 ZINC000263585059 570170859 /nfs/dbraw/zinc/17/08/59/570170859.db2.gz DQNJMSXFGSMEPP-QGZVFWFLSA-N 0 2 476.868 4.833 50 0 JJAALN Cc1c2cc(C)c(C)cc2oc1C(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 ZINC000001115154 194029437 /nfs/dbraw/zinc/02/94/37/194029437.db2.gz NNXPXNYRISBKPY-UHFFFAOYSA-N 0 2 464.547 4.818 50 0 JJAALN Cc1ccc(C(=O)C[C@@]2(O)c3ccccc3N(Cc3cccc(I)c3)C2=O)cc1 ZINC000001320521 194084009 /nfs/dbraw/zinc/08/40/09/194084009.db2.gz YOSLXLBRRJLUPG-XMMPIXPASA-N 0 2 497.332 4.607 50 0 JJAALN O=C(C[C@]1(O)C(=O)N(Cc2ccc(F)cc2)c2ccccc21)c1cccc(Br)c1 ZINC000001320584 194084026 /nfs/dbraw/zinc/08/40/26/194084026.db2.gz GMIDIWTXDDYDAV-HSZRJFAPSA-N 0 2 454.295 4.596 50 0 JJAALN COc1ccc(-c2n[nH]c3c2[C@@H](c2ccccn2)N(c2ccc(Br)cc2)C3=O)cc1 ZINC000001444564 194122274 /nfs/dbraw/zinc/12/22/74/194122274.db2.gz UXYAZPWGQPMJER-JOCHJYFZSA-N 0 2 461.319 4.993 50 0 JJAALN CCOc1cc2[nH]c(=S)n(Cc3ccc(C(=O)NCCC(C)C)cc3)c(=O)c2cc1OCC ZINC000003010236 194203625 /nfs/dbraw/zinc/20/36/25/194203625.db2.gz RHONUEUMLWNYPH-UHFFFAOYSA-N 0 2 469.607 4.681 50 0 JJAALN CCOc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C(C)=O)c2)cc1 ZINC000003261086 194255186 /nfs/dbraw/zinc/25/51/86/194255186.db2.gz IZIAPENVCRZBJD-UHFFFAOYSA-N 0 2 462.531 4.776 50 0 JJAALN Cc1ccc(C)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000003283285 194262915 /nfs/dbraw/zinc/26/29/15/194262915.db2.gz VJIMLJHUWBFLGZ-UHFFFAOYSA-N 0 2 462.531 4.562 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@H](C)c2ccccc2)cc1 ZINC000004647552 194393417 /nfs/dbraw/zinc/39/34/17/194393417.db2.gz KFRXDEFKVZKEQN-MRXNPFEDSA-N 0 2 461.547 4.562 50 0 JJAALN COc1cc(C[NH2+]c2ccc(N3CCOCC3)c(C(=O)[O-])c2)ccc1OCc1ccc(F)cc1 ZINC000009892668 195016604 /nfs/dbraw/zinc/01/66/04/195016604.db2.gz KPPUIDMYHQLREL-UHFFFAOYSA-N 0 2 466.509 4.560 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Sc3ccc(Cl)cc3)cc2)nc(C)n1 ZINC000009911080 195021790 /nfs/dbraw/zinc/02/17/90/195021790.db2.gz MTEQDVMYUAMOIX-CQSZACIVSA-N 0 2 477.011 4.667 50 0 JJAALN COc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1NS(=O)(=O)c1cccc(Cl)c1 ZINC000012605550 195051027 /nfs/dbraw/zinc/05/10/27/195051027.db2.gz RWSGQKROMIMWKW-UHFFFAOYSA-N 0 2 487.386 4.604 50 0 JJAALN CCOc1cc2[nH]c(=S)n(CCCCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)c(=O)c2cc1OCC ZINC000020644751 195194930 /nfs/dbraw/zinc/19/49/30/195194930.db2.gz CBIIPJALLZZUNP-ZIFCJYIRSA-N 0 2 475.655 4.968 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2cccc(Cl)c2C)[nH]c1=O ZINC000021882667 519713609 /nfs/dbraw/zinc/71/36/09/519713609.db2.gz QSMQCZWPGHGQDR-ZDUSSCGKSA-N 0 2 471.970 4.592 50 0 JJAALN CC(=O)Nc1ccc(C)cc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C(F)(F)F)[nH]c1=O ZINC000021882659 519713720 /nfs/dbraw/zinc/71/37/20/519713720.db2.gz IARFCHWTBMJILI-LBPRGKRZSA-N 0 2 491.495 4.649 50 0 JJAALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2N[C@@H](C)c2ccc(F)cc2)cc1 ZINC000016097381 519731706 /nfs/dbraw/zinc/73/17/06/519731706.db2.gz UGCVXKKYBALPJN-HNNXBMFYSA-N 0 2 479.537 4.701 50 0 JJAALN CC(=O)Nc1ccc(Sc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1 ZINC000008706616 519732785 /nfs/dbraw/zinc/73/27/85/519732785.db2.gz HBKBVDMTPVEPQQ-UHFFFAOYSA-N 0 2 450.545 4.540 50 0 JJAALN CCCNC(=O)c1cccnc1Oc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000065074599 519905927 /nfs/dbraw/zinc/90/59/27/519905927.db2.gz RHBWSLHIDPCOCU-UHFFFAOYSA-N 0 2 451.957 4.529 50 0 JJAALN CC1CCN(C(=O)CCc2nnc(-c3ccc(OCc4ccccc4Cl)cc3)[nH]c2=O)CC1 ZINC000034763409 520977708 /nfs/dbraw/zinc/97/77/08/520977708.db2.gz QKLFCQIQYIMXGV-UHFFFAOYSA-N 0 2 466.969 4.668 50 0 JJAALN CCC(=O)Nc1ccc(C)cc1-c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O ZINC000021882756 521202209 /nfs/dbraw/zinc/20/22/09/521202209.db2.gz CECYCTQHNYNXKE-UHFFFAOYSA-N 0 2 491.495 4.651 50 0 JJAALN COc1ccc(-c2cnn3c2nc(C)cc3C)cc1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC ZINC000033298113 523154648 /nfs/dbraw/zinc/15/46/48/523154648.db2.gz HTQPSVXYDLLOCY-UHFFFAOYSA-N 0 2 486.981 4.793 50 0 JJAALN CCn1c2ccccc2c2cc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C(O)c3cccs3)ccc21 ZINC000012524525 523277876 /nfs/dbraw/zinc/27/78/76/523277876.db2.gz ADTTWUFQVCWSED-JTAQYXEDSA-N 0 2 487.503 4.980 50 0 JJAALN COc1ccc(C(=O)[C@@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2)cc1 ZINC000006141982 523775241 /nfs/dbraw/zinc/77/52/41/523775241.db2.gz FWRBDHGJDVXUPY-CYBMUJFWSA-N 0 2 479.963 4.639 50 0 JJAALN COc1ccc(Cc2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1Cl ZINC000033276476 524163599 /nfs/dbraw/zinc/16/35/99/524163599.db2.gz SSRHIJIFEFYDCQ-UHFFFAOYSA-N 0 2 461.952 4.852 50 0 JJAALN COc1ccc(NS(=O)(=O)c2ccccc2-c2nc(-c3ccc(C)cc3)no2)c(OC)c1 ZINC000033175598 524698204 /nfs/dbraw/zinc/69/82/04/524698204.db2.gz FNRGTCIZUQKKHI-UHFFFAOYSA-N 0 2 451.504 4.530 50 0 JJAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)c3cc(-c4ccncc4)nc4ccccc43)cc2s1 ZINC000021883092 525228026 /nfs/dbraw/zinc/22/80/26/525228026.db2.gz VIIBFXVADKADLY-UHFFFAOYSA-N 0 2 475.555 4.530 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)s2)c1NC(=O)C1CC1 ZINC000033306635 526458904 /nfs/dbraw/zinc/45/89/04/526458904.db2.gz ZLWASTDROJUGSQ-SOFGYWHQSA-N 0 2 457.577 4.981 50 0 JJAALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)c(F)c3)s2)c1NC(=O)C1CC1 ZINC000033306652 526460076 /nfs/dbraw/zinc/46/00/76/526460076.db2.gz XJCVNMVRCOHVOM-VQHVLOKHSA-N 0 2 461.540 4.812 50 0 JJAALN Cc1nc(-c2csc(S(=O)(=O)Nc3cccc(C)c3)c2)sc1C(=O)N1CCCCC1 ZINC000065117161 526623566 /nfs/dbraw/zinc/62/35/66/526623566.db2.gz KIMIPUPHENFCCZ-UHFFFAOYSA-N 0 2 461.634 4.915 50 0 JJAALN COc1ccccc1NC(=O)CSc1nc(=O)c(Cc2ccccc2)c(O)n1-c1ccc(C)cc1 ZINC000102858238 537083964 /nfs/dbraw/zinc/08/39/64/537083964.db2.gz BLHARYCLBVZPAN-UHFFFAOYSA-N 0 2 487.581 4.577 50 0 JJAALN COc1ccc(C(=O)N2NC(C(F)F)=C[C@@]2(O)C(F)F)cc1COc1ccc(Cl)c(C)c1 ZINC000000652725 553733672 /nfs/dbraw/zinc/73/36/72/553733672.db2.gz UQWVDTWVWNXVJT-OAQYLSRUSA-N 0 2 474.838 4.657 50 0 JJAALN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)cc1 ZINC000000665788 553741954 /nfs/dbraw/zinc/74/19/54/553741954.db2.gz UDZZVTRETIQSRH-UHFFFAOYSA-N 0 2 487.386 4.604 50 0 JJAALN Cc1cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(C)c1Cl ZINC000000702666 553761354 /nfs/dbraw/zinc/76/13/54/553761354.db2.gz BQVBDGYITQWVPT-CQSZACIVSA-N 0 2 465.984 4.620 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1cccc(Oc2ccccc2)c1 ZINC000000755023 553777526 /nfs/dbraw/zinc/77/75/26/553777526.db2.gz WJCMIOFOLWCMER-UHFFFAOYSA-N 0 2 451.529 4.989 50 0 JJAALN CSc1nnc2c(n1)O[C@H](c1cc(Br)c(O)c(Br)c1)Nc1ccccc1-2 ZINC000000822097 553786675 /nfs/dbraw/zinc/78/66/75/553786675.db2.gz ULTNWGABTGMDHB-OAHLLOKOSA-N 0 2 496.184 4.994 50 0 JJAALN CC(=O)Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1 ZINC000002400375 554185447 /nfs/dbraw/zinc/18/54/47/554185447.db2.gz YGFMKLGTOMTMOQ-UHFFFAOYSA-N 0 2 467.938 4.786 50 0 JJAALN CCOc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccc(OC)cc1 ZINC000002406882 554189020 /nfs/dbraw/zinc/18/90/20/554189020.db2.gz JMQBTVYLALHEBM-UHFFFAOYSA-N 0 2 450.520 4.582 50 0 JJAALN COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc(OC)c1 ZINC000002415217 554194480 /nfs/dbraw/zinc/19/44/80/554194480.db2.gz PCDODSKVFJDIDY-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN CCOC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)cc1 ZINC000002417137 554195905 /nfs/dbraw/zinc/19/59/05/554195905.db2.gz OVCIZGZHQWDEGD-UHFFFAOYSA-N 0 2 462.531 4.659 50 0 JJAALN COc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(Cl)c2)cc1OC ZINC000002433046 554206244 /nfs/dbraw/zinc/20/62/44/554206244.db2.gz XLMUNOIAPWUOIN-UHFFFAOYSA-N 0 2 470.938 4.845 50 0 JJAALN CCOC(=O)c1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(C)c2)c1 ZINC000002449132 554216032 /nfs/dbraw/zinc/21/60/32/554216032.db2.gz XIYTVRRQCKTJES-UHFFFAOYSA-N 0 2 462.531 4.659 50 0 JJAALN O=C(NCCc1ccc(Cl)cc1)C1CCC(Cn2c(=O)c3sccc3[nH]c2=S)CC1 ZINC000002925598 554411401 /nfs/dbraw/zinc/41/14/01/554411401.db2.gz ZURIKSVLWOIBOK-UHFFFAOYSA-N 0 2 462.040 4.939 50 0 JJAALN O=C(CCCCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CC=C(c2ccccc2)CC1 ZINC000002974389 554414950 /nfs/dbraw/zinc/41/49/50/554414950.db2.gz LCZXNCGJCNVZEC-UHFFFAOYSA-N 0 2 477.586 4.664 50 0 JJAALN COc1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(CCC2=CCCCC2)c3=O)cc1OC ZINC000003052014 554424756 /nfs/dbraw/zinc/42/47/56/554424756.db2.gz VBCSGCLYRWUBSH-UHFFFAOYSA-N 0 2 493.629 4.939 50 0 JJAALN COc1ccc(NC(=O)c2ccc3c(c2)[nH]c(=S)n(CCc2ccccc2)c3=O)cc1Cl ZINC000003631252 554468101 /nfs/dbraw/zinc/46/81/01/554468101.db2.gz ICVQOPUOAPAHAX-UHFFFAOYSA-N 0 2 465.962 4.842 50 0 JJAALN O=C(/C=C/c1ccc(Cl)c(Cl)c1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006025837 554500576 /nfs/dbraw/zinc/50/05/76/554500576.db2.gz PBLRNWDQFKUMEU-KRXBUXKQSA-N 0 2 454.360 4.903 50 0 JJAALN Nc1ccccc1C1=NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)S1 ZINC000009379487 555141659 /nfs/dbraw/zinc/14/16/59/555141659.db2.gz RUMZFXMKDSGYIQ-FQEVSTJZSA-N 0 2 463.946 4.571 50 0 JJAALN O=C(Cc1csc(-c2ccc(Cl)cc2)n1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009467817 555245741 /nfs/dbraw/zinc/24/57/41/555245741.db2.gz RFUDJYOWCOTMQB-UHFFFAOYSA-N 0 2 491.019 4.902 50 0 JJAALN CC(C)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c2cnn(C(C)C)c2n1 ZINC000009467878 555245954 /nfs/dbraw/zinc/24/59/54/555245954.db2.gz ZNLKFYMWXISDSQ-UHFFFAOYSA-N 0 2 484.607 4.645 50 0 JJAALN Cc1cc(NC(=O)Nc2ccc3c(c2)OCO3)cc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000013349467 555379688 /nfs/dbraw/zinc/37/96/88/555379688.db2.gz KFCBPYNQJUWBOM-UHFFFAOYSA-N 0 2 482.543 4.778 50 0 JJAALN COc1cccc(NC(=O)Nc2cc3sc(NS(=O)(=O)c4ccccc4)nc3c(OC)c2)c1 ZINC000013349574 555380011 /nfs/dbraw/zinc/38/00/11/555380011.db2.gz CHWGOYRINKQPIF-UHFFFAOYSA-N 0 2 484.559 4.758 50 0 JJAALN COc1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1 ZINC000013361342 555386947 /nfs/dbraw/zinc/38/69/47/555386947.db2.gz QYKZXTRPCZVAOE-UHFFFAOYSA-N 0 2 454.533 4.750 50 0 JJAALN COC(=O)c1cccc(NC(=O)Nc2ccc3sc(NS(=O)(=O)c4ccccc4)nc3c2)c1 ZINC000013361420 555387360 /nfs/dbraw/zinc/38/73/60/555387360.db2.gz UWJJAVPDSWVVRZ-UHFFFAOYSA-N 0 2 482.543 4.528 50 0 JJAALN O=C(CCSc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009671339 555390543 /nfs/dbraw/zinc/39/05/43/555390543.db2.gz 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O=C(Nn1c(=O)c2cc(-c3ccccc3)sc2[nH]c1=S)c1ccc(Br)s1 ZINC000020530348 555797177 /nfs/dbraw/zinc/79/71/77/555797177.db2.gz NWNIOQOKBRWZNL-UHFFFAOYSA-N 0 2 464.391 4.995 50 0 JJAALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1csc2nc(-c3ccc(F)cc3)cn12 ZINC000011902193 555851775 /nfs/dbraw/zinc/85/17/75/555851775.db2.gz KHCKLGVTALOCAZ-UHFFFAOYSA-N 0 2 499.574 4.712 50 0 JJAALN COc1ccc(NC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112480 555908722 /nfs/dbraw/zinc/90/87/22/555908722.db2.gz JYVHQZIAVZKFNL-UHFFFAOYSA-N 0 2 479.583 4.649 50 0 JJAALN COc1ccc(NC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112480 555908725 /nfs/dbraw/zinc/90/87/25/555908725.db2.gz JYVHQZIAVZKFNL-UHFFFAOYSA-N 0 2 479.583 4.649 50 0 JJAALN Cc1ccc(CNC(=O)CSc2[nH]c(-c3ccccc3)nc2S(=O)(=O)c2ccccc2)cc1 ZINC000012112475 555908760 /nfs/dbraw/zinc/90/87/60/555908760.db2.gz LEZHWYZMXXVCQB-UHFFFAOYSA-N 0 2 477.611 4.626 50 0 JJAALN Cc1ccc(CNC(=O)CSc2nc(-c3ccccc3)[nH]c2S(=O)(=O)c2ccccc2)cc1 ZINC000012112475 555908764 /nfs/dbraw/zinc/90/87/64/555908764.db2.gz LEZHWYZMXXVCQB-UHFFFAOYSA-N 0 2 477.611 4.626 50 0 JJAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N3CCCC[C@@H]3C)[nH]2)cc1 ZINC000012112516 555909315 /nfs/dbraw/zinc/90/93/15/555909315.db2.gz CUNYEUPZJMHLQR-SFHVURJKSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1ccc(-c2nc(SCC(=O)N3CCCC[C@@H]3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112516 555909318 /nfs/dbraw/zinc/90/93/18/555909318.db2.gz CUNYEUPZJMHLQR-SFHVURJKSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1ccc(-c2nc(S(=O)(=O)c3ccccc3)c(SCC(=O)N3CCCC[C@H]3C)[nH]2)cc1 ZINC000012112515 555909395 /nfs/dbraw/zinc/90/93/95/555909395.db2.gz CUNYEUPZJMHLQR-GOSISDBHSA-N 0 2 469.632 4.711 50 0 JJAALN Cc1ccc(-c2nc(SCC(=O)N3CCCC[C@H]3C)c(S(=O)(=O)c3ccccc3)[nH]2)cc1 ZINC000012112515 555909397 /nfs/dbraw/zinc/90/93/97/555909397.db2.gz CUNYEUPZJMHLQR-GOSISDBHSA-N 0 2 469.632 4.711 50 0 JJAALN CN(C1CCCCC1)S(=O)(=O)c1ccccc1NS(=O)(=O)c1ccc2ccccc2c1 ZINC000012540217 556013922 /nfs/dbraw/zinc/01/39/22/556013922.db2.gz DBPVZRDXEWCGJS-UHFFFAOYSA-N 0 2 458.605 4.594 50 0 JJAALN O=C(NCc1ccccc1)C1(c2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2)CC1 ZINC000015869476 556048764 /nfs/dbraw/zinc/04/87/64/556048764.db2.gz RFQIWCKVENWSPZ-UHFFFAOYSA-N 0 2 491.432 4.659 50 0 JJAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N[C@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905424 556162864 /nfs/dbraw/zinc/16/28/64/556162864.db2.gz BVKPROATLNJSSI-LADGPHEKSA-N 0 2 492.645 4.545 50 0 JJAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N[C@H](c3ccc(C)cc3)C3CC3)c2)S1 ZINC000024905424 556162868 /nfs/dbraw/zinc/16/28/68/556162868.db2.gz BVKPROATLNJSSI-LADGPHEKSA-N 0 2 492.645 4.545 50 0 JJAALN CC(C)OCCCn1c(=O)c2ccccc2nc1SCc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000013041313 556246149 /nfs/dbraw/zinc/24/61/49/556246149.db2.gz KHYLDOQMRLYGIV-UHFFFAOYSA-N 0 2 486.977 4.969 50 0 JJAALN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc2c(c1)OCO2)c1cccc(Cl)c1 ZINC000017246896 556247142 /nfs/dbraw/zinc/24/71/42/556247142.db2.gz GWLHXYJMFWKQPU-UHFFFAOYSA-N 0 2 454.895 4.556 50 0 JJAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NC(c1ccccc1)c1ccccc1 ZINC000032451261 556435723 /nfs/dbraw/zinc/43/57/23/556435723.db2.gz RJMGRWPZLXWSAS-UHFFFAOYSA-N 0 2 462.596 4.997 50 0 JJAALN CC(C)(C)c1ccc(Cc2nnc(SCC(=O)Nc3ccc(Br)cc3)[nH]c2=O)cc1 ZINC000032724060 556476178 /nfs/dbraw/zinc/47/61/78/556476178.db2.gz YKLKKOKJYCMMBB-UHFFFAOYSA-N 0 2 487.423 4.959 50 0 JJAALN C[C@H](CCc1ccccc1)NC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000032810092 556500308 /nfs/dbraw/zinc/50/03/08/556500308.db2.gz MNFNTGXPPIVSKB-CQSZACIVSA-N 0 2 477.417 4.704 50 0 JJAALN C[C@@H](CCc1ccccc1)NC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000032810091 556500328 /nfs/dbraw/zinc/50/03/28/556500328.db2.gz MNFNTGXPPIVSKB-AWEZNQCLSA-N 0 2 477.417 4.704 50 0 JJAALN CSc1ccccc1NC(=O)CSc1nnc(Cc2ccc(Cl)c(Cl)c2)c(=O)[nH]1 ZINC000032810090 556500423 /nfs/dbraw/zinc/50/04/23/556500423.db2.gz MMFDXULBZUQQDQ-UHFFFAOYSA-N 0 2 467.403 4.928 50 0 JJAALN Cc1ccc(-c2noc(-c3cn(Cc4ccc(NS(=O)(=O)c5ccccc5F)cc4)cn3)n2)cc1 ZINC000032974765 569605801 /nfs/dbraw/zinc/60/58/01/569605801.db2.gz LZOCKGYCAZNWJT-UHFFFAOYSA-N 0 2 489.532 4.897 50 0 JJAALN Cc1ccc([N-]S(=O)(=O)c2ccsc2C(=O)NC[C@H](c2ccccc2Cl)[NH+](C)C)cc1 ZINC000062606781 569612927 /nfs/dbraw/zinc/61/29/27/569612927.db2.gz SVHZWJFUEFTRFF-LJQANCHMSA-N 0 2 478.039 4.543 50 0 JJAALN CC[C@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccccc1Cl ZINC000064774548 569626682 /nfs/dbraw/zinc/62/66/82/569626682.db2.gz GMXLMNCJYWZMGA-SFHVURJKSA-N 0 2 485.997 4.982 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(SCC(=O)Nc2ccccc2C(C)C)[nH]c1=O ZINC000064774587 569626698 /nfs/dbraw/zinc/62/66/98/569626698.db2.gz PBXXJSZZLNWIPE-UHFFFAOYSA-N 0 2 465.579 4.693 50 0 JJAALN CC[C@H](Sc1nnc(-c2cc(C)cc(C)c2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(Cl)cc1 ZINC000064774550 569626714 /nfs/dbraw/zinc/62/67/14/569626714.db2.gz BDUJWLLSKKRHDO-SFHVURJKSA-N 0 2 485.997 4.982 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2cccc(Cl)c2)[nH]c1=O ZINC000064774602 569626821 /nfs/dbraw/zinc/62/68/21/569626821.db2.gz ATEXCXJSUDGCOV-CYBMUJFWSA-N 0 2 471.970 4.611 50 0 JJAALN CC(C)C(=O)Nc1ccccc1-c1nnc(S[C@H](C)C(=O)Nc2ccccc2Cl)[nH]c1=O ZINC000064774600 569626840 /nfs/dbraw/zinc/62/68/40/569626840.db2.gz DIHYVEDFPMSAID-CYBMUJFWSA-N 0 2 471.970 4.611 50 0 JJAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000064774687 569626892 /nfs/dbraw/zinc/62/68/92/569626892.db2.gz MXJRECUZZLOEFP-QGZVFWFLSA-N 0 2 475.933 4.505 50 0 JJAALN CCc1ccccc1NC(=O)CSc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000064774749 569627030 /nfs/dbraw/zinc/62/70/30/569627030.db2.gz HDENBPJVDGZBQY-UHFFFAOYSA-N 0 2 485.569 4.790 50 0 JJAALN Cc1ccccc1NC(=O)[C@H](C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1 ZINC000064774728 569627040 /nfs/dbraw/zinc/62/70/40/569627040.db2.gz HGMQXGIZHWIUOD-KRWDZBQOSA-N 0 2 485.569 4.924 50 0 JJAALN CN(Cc1ccccc1)C(=O)CCc1nnc(-c2ccc(OCc3ccccc3F)cc2)[nH]c1=O ZINC000034763015 569657967 /nfs/dbraw/zinc/65/79/67/569657967.db2.gz PAGAKXHDNXMMRD-UHFFFAOYSA-N 0 2 472.520 4.554 50 0 JJAALN CCc1nnc2c(Oc3cccc(NS(=O)(=O)c4ccccc4F)c3)nc3ccccc3n12 ZINC000065096507 569661014 /nfs/dbraw/zinc/66/10/14/569661014.db2.gz ISZRPJUTLKCEEK-UHFFFAOYSA-N 0 2 463.494 4.572 50 0 JJAALN O=C(c1noc2ccc(S(=O)(=O)Nc3nc4ccc(Cl)cc4s3)cc21)N1CCCCC1 ZINC000065115281 569665460 /nfs/dbraw/zinc/66/54/60/569665460.db2.gz QBTUQGKUPXFOCF-UHFFFAOYSA-N 0 2 476.967 4.518 50 0 JJAALN CC(=O)c1cccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCCC4)s3)cs2)c1 ZINC000065117124 569666976 /nfs/dbraw/zinc/66/69/76/569666976.db2.gz KAZXSEKKMOWKND-UHFFFAOYSA-N 0 2 489.644 4.810 50 0 JJAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccccc3Oc3ccccc3)cc2)nc(C)n1 ZINC000065568059 569676083 /nfs/dbraw/zinc/67/60/83/569676083.db2.gz WRGAUQKEOLFDCO-UHFFFAOYSA-N 0 2 474.542 4.939 50 0 JJAALN CC[C@@H](Sc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1)C(=O)Nc1ccc(C)c(Cl)c1 ZINC000035377885 569685344 /nfs/dbraw/zinc/68/53/44/569685344.db2.gz AMMNUTZFKMWHKF-GOSISDBHSA-N 0 2 471.970 4.674 50 0 JJAALN COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)N2CCC(c3n[nH]c(=S)o3)CC2)cc1OC ZINC000069442512 569692972 /nfs/dbraw/zinc/69/29/72/569692972.db2.gz ZYIUQZSICODKHC-UHFFFAOYSA-N 0 2 491.573 4.622 50 0 JJAALN N#Cc1ccc(CN2C(=O)NC(=CC3C(=O)N(c4ccccc4Cl)N=C3c3ccccc3)C2=O)cc1 ZINC000035829424 569712842 /nfs/dbraw/zinc/71/28/42/569712842.db2.gz KLBLCUHHLIFXAR-HMAPJEAMSA-N 0 2 495.926 4.863 50 0 JJAALN N#Cc1ccc(CN2C(=O)NC(=Cc3c(=O)n(-c4ccccc4Cl)[nH]c3-c3ccccc3)C2=O)cc1 ZINC000035829424 569712843 /nfs/dbraw/zinc/71/28/43/569712843.db2.gz KLBLCUHHLIFXAR-HMAPJEAMSA-N 0 2 495.926 4.863 50 0 JJAALN O=c1cc2c(c3occ(-c4ccc(O)cc4)c(O)c1-3)[C@@H](c1ccc(F)c(F)c1F)CC(=O)O2 ZINC000096115711 569734715 /nfs/dbraw/zinc/73/47/15/569734715.db2.gz ZPIVVUOUQNSWHD-CYBMUJFWSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN O=C1C[C@H](c2ccc(F)c(F)c2F)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc32)O1 ZINC000096115711 569734716 /nfs/dbraw/zinc/73/47/16/569734716.db2.gz ZPIVVUOUQNSWHD-CYBMUJFWSA-N 0 2 454.356 4.730 50 0 biogenic JJAALN O=C1N[C@H](c2ccc(-c3cccc(Cl)c3)o2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000035980689 569742448 /nfs/dbraw/zinc/74/24/48/569742448.db2.gz DYFOYFYHPYACAC-FCEWJHQRSA-N 0 2 470.856 4.765 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc2c(c1)OCO2 ZINC000100081927 569752642 /nfs/dbraw/zinc/75/26/42/569752642.db2.gz NUCQLNBXDZQCDU-JWQCQUIFSA-N 0 2 480.524 4.577 50 0 JJAALN O=C1NC(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N1c1ccc(Cl)cc1 ZINC000100371715 569758401 /nfs/dbraw/zinc/75/84/01/569758401.db2.gz IRCAMXATBPTMJB-NTUHNPAUSA-N 0 2 472.520 4.668 50 0 JJAALN COc1ccc([C@@H]2CC(c3ccc(Cl)cc3)=Nc3nc(NS(=O)(=O)c4ccccc4)nn32)cc1 ZINC000101000068 569778836 /nfs/dbraw/zinc/77/88/36/569778836.db2.gz HXZJFOPOIZOKKF-QFIPXVFZSA-N 0 2 493.976 4.797 50 0 JJAALN COc1ccc([C@H]2CC(c3ccccc3)=Nc3nc(NS(=O)(=O)c4ccc(Cl)cc4)nn32)cc1 ZINC000101010205 569779145 /nfs/dbraw/zinc/77/91/45/569779145.db2.gz AWIFWNKBUAKUJT-JOCHJYFZSA-N 0 2 493.976 4.797 50 0 JJAALN O=S(=O)(Nc1nc2n(n1)[C@H](c1ccc(F)cc1)CC(c1ccccc1)=N2)c1ccc(Cl)cc1 ZINC000101021925 569779673 /nfs/dbraw/zinc/77/96/73/569779673.db2.gz GBAJGAHAYGROOW-NRFANRHFSA-N 0 2 481.940 4.927 50 0 JJAALN COc1ccccc1[C@H]1CC(c2ccc(Cl)cc2)=Nc2nc(NS(=O)(=O)c3ccccc3)nn21 ZINC000101030944 569780165 /nfs/dbraw/zinc/78/01/65/569780165.db2.gz UHZZFPLTWAQUSS-OAQYLSRUSA-N 0 2 493.976 4.797 50 0 JJAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCc3ccc(C(F)(F)F)cc3)Nc3ccccc3)C2=O)cc1 ZINC000101382296 569795377 /nfs/dbraw/zinc/79/53/77/569795377.db2.gz ILTYKUQRUQAGDZ-DQRAZIAOSA-N 0 2 494.473 4.710 50 0 JJAALN Cc1ccc(N2C(=O)NC(=O)C(=C(NCCc3c[nH]c4ccccc34)c3ccc(Cl)cc3)C2=O)cc1 ZINC000101380735 569795379 /nfs/dbraw/zinc/79/53/79/569795379.db2.gz UIQPOLNDCYNBNS-OCOZRVBESA-N 0 2 498.970 4.956 50 0 JJAALN COc1ccc(OC)c([C@@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=Nc3ccccc3S2)c1 ZINC000101495021 569800091 /nfs/dbraw/zinc/80/00/91/569800091.db2.gz PFGTXNVMSGUNLG-IBGZPJMESA-N 0 2 469.588 4.534 50 0 JJAALN COc1ccc(NC(=O)CCc2c(C)[nH]n(-c3nc(-c4ccc(F)cc4)cs3)c2=O)cc1 ZINC000101501500 569800874 /nfs/dbraw/zinc/80/08/74/569800874.db2.gz BBTDXHQHHROANS-UHFFFAOYSA-N 0 2 452.511 4.729 50 0 JJAALN COc1ccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(C)cc4)cs3)c2=O)c(OC)c1 ZINC000101831311 569805453 /nfs/dbraw/zinc/80/54/53/569805453.db2.gz OFUJGLNQZRBJCV-UHFFFAOYSA-N 0 2 464.547 4.517 50 0 JJAALN O=C(Cc1ccc(NS(=O)(=O)c2cccs2)cc1)NCc1cc2cc(F)ccc2s1 ZINC000040135705 569817593 /nfs/dbraw/zinc/81/75/93/569817593.db2.gz GFWOAAWXYWXLMR-UHFFFAOYSA-N 0 2 460.577 4.762 50 0 JJAALN CCOc1ccc([C@H]2CCCN2C(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000104088994 569840630 /nfs/dbraw/zinc/84/06/30/569840630.db2.gz VRZIYAYPMYBENP-HSZRJFAPSA-N 0 2 475.570 4.703 50 0 JJAALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(O)c1 ZINC000105370189 569852943 /nfs/dbraw/zinc/85/29/43/569852943.db2.gz XLDDAQFPRLNXRI-ZCYQVOJMSA-N 0 2 452.514 4.763 50 0 JJAALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cc1O ZINC000253414615 570098467 /nfs/dbraw/zinc/09/84/67/570098467.db2.gz XZEXDJKODCJEDI-OAHLLOKOSA-N 0 2 464.857 4.974 50 0 JJAALN COc1cc(OC)c([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1OC ZINC000263586356 570171705 /nfs/dbraw/zinc/17/17/05/570171705.db2.gz SWUMHEUQMMGUOL-QGZVFWFLSA-N 0 2 468.889 4.743 50 0 JJAALN