smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1c(O)nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[nH]c1=O ZINC000003659174 194354465 /nfs/dbraw/zinc/35/44/65/194354465.db2.gz YFSXTYIPKFBNCW-UHFFFAOYSA-N 0 2 470.351 1.913 50 0 JDAALN NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000012604728 195049789 /nfs/dbraw/zinc/04/97/89/195049789.db2.gz GQXWJJGNVXPDQP-AWEZNQCLSA-N 0 2 469.523 1.904 50 0 JDAALN NC(=O)C1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012630482 195062683 /nfs/dbraw/zinc/06/26/83/195062683.db2.gz NAYVCAJYZYEGDT-UHFFFAOYSA-N 0 2 469.523 1.904 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253243 519707143 /nfs/dbraw/zinc/70/71/43/519707143.db2.gz QIFIRCVZJFMHMX-UHFFFAOYSA-N 0 2 478.546 1.971 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259881 519877036 /nfs/dbraw/zinc/87/70/36/519877036.db2.gz OYLGYFVDAYEWNG-UHFFFAOYSA-N 0 2 460.556 1.834 50 0 JDAALN CCCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)NCCOC)CC3)cc(C(=O)[O-])c2c1 ZINC000033260620 519878764 /nfs/dbraw/zinc/87/87/64/519878764.db2.gz DUKJGYJMCNNXGE-UHFFFAOYSA-N 0 2 457.531 1.556 50 0 JDAALN COc1cc([C@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](CCO)CC2)cc(OC)c1OC ZINC000022784323 522951719 /nfs/dbraw/zinc/95/17/19/522951719.db2.gz XFDGOVNFLNBXDA-QGZVFWFLSA-N 0 2 463.560 1.530 50 0 JDAALN COc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078794 523751881 /nfs/dbraw/zinc/75/18/81/523751881.db2.gz OJRWWXDWVPOLDE-UHFFFAOYSA-N 0 2 482.537 1.627 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253296 523893896 /nfs/dbraw/zinc/89/38/96/523893896.db2.gz WIZMTFGJKIVXTI-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033078779 523894240 /nfs/dbraw/zinc/89/42/40/523894240.db2.gz NRRIGGHOLKORSD-UHFFFAOYSA-N 0 2 458.490 1.661 50 0 JDAALN COc1cccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c1 ZINC000012436431 525843044 /nfs/dbraw/zinc/84/30/44/525843044.db2.gz BDWFTRBKZOELFS-UHFFFAOYSA-N 0 2 458.521 1.611 50 0 JDAALN O=C([O-])c1cc(NC(=O)c2ccccc2)ccc1N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000033078793 526351339 /nfs/dbraw/zinc/35/13/39/526351339.db2.gz DDZCHQLAMWABRU-UHFFFAOYSA-N 0 2 452.511 1.618 50 0 JDAALN NC(=[NH2+])NCCC[C@@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000022589127 526817981 /nfs/dbraw/zinc/81/79/81/526817981.db2.gz BRZHNKBKRRMYHY-OAHLLOKOSA-N 0 2 496.476 1.383 50 0 JDAALN O=C(CSc1nc2[nH]cnc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000033027579 527057512 /nfs/dbraw/zinc/05/75/12/527057512.db2.gz QCGYDXFBABBGFD-UHFFFAOYSA-N 0 2 463.526 1.634 50 0 JDAALN CC(=O)N(C)C(=S)N(C)C(=O)C[C@H](c1cccc(Cl)c1)c1c(O)n(C)c(=S)n(C)c1=O ZINC000002825549 554365960 /nfs/dbraw/zinc/36/59/60/554365960.db2.gz GPNZQJDAYNOQGY-CQSZACIVSA-N 0 2 483.015 1.867 50 0 JDAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002970878 554414020 /nfs/dbraw/zinc/41/40/20/554414020.db2.gz CLTMHKHTLZMCPM-MRXNPFEDSA-N 0 2 488.591 1.858 50 0 JDAALN O=C(CCCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(c2ncccn2)CC1 ZINC000002975285 554415324 /nfs/dbraw/zinc/41/53/24/554415324.db2.gz NBKXNQXSPSYIFA-UHFFFAOYSA-N 0 2 454.512 1.707 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008860745 554757020 /nfs/dbraw/zinc/75/70/20/554757020.db2.gz SJPDFJWAXOGFEX-IRXDYDNUSA-N 0 2 478.596 1.368 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008860745 554757021 /nfs/dbraw/zinc/75/70/21/554757021.db2.gz SJPDFJWAXOGFEX-IRXDYDNUSA-N 0 2 478.596 1.368 50 0 JDAALN CN(CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000009319877 555094672 /nfs/dbraw/zinc/09/46/72/555094672.db2.gz GIPCMTCCVLXMQE-UHFFFAOYSA-N 0 2 491.576 1.963 50 0 JDAALN COc1ccccc1C(c1c(O)nc2n(c1=O)CCS2)c1c(O)nc2n(c1=O)CCS2 ZINC000009335061 555102435 /nfs/dbraw/zinc/10/24/35/555102435.db2.gz RKOLDZZWVGVENC-UHFFFAOYSA-N 0 2 458.521 1.611 50 0 JDAALN COc1cc(NS(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1 ZINC000009540514 555333408 /nfs/dbraw/zinc/33/34/08/555333408.db2.gz VXPSMJGNEPCVNL-UHFFFAOYSA-N 0 2 477.539 1.818 50 0 JDAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC ZINC000013725751 555600222 /nfs/dbraw/zinc/60/02/22/555600222.db2.gz RJVXMYUNZLVREV-GFCCVEGCSA-N 0 2 468.509 1.595 50 0 JDAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1 ZINC000013729626 555602570 /nfs/dbraw/zinc/60/25/70/555602570.db2.gz SBKGEYVOHBIVBY-UHFFFAOYSA-N 0 2 482.536 1.985 50 0 JDAALN COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1=O ZINC000020113037 555650674 /nfs/dbraw/zinc/65/06/74/555650674.db2.gz RGWCDFWGTFUZAV-OAHLLOKOSA-N 0 2 495.488 1.779 50 0 biogenic JDAALN COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1=O ZINC000020113037 555650678 /nfs/dbraw/zinc/65/06/78/555650678.db2.gz RGWCDFWGTFUZAV-OAHLLOKOSA-N 0 2 495.488 1.779 50 0 biogenic JDAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011858358 555838124 /nfs/dbraw/zinc/83/81/24/555838124.db2.gz KLYGBVBNGITHFN-UHFFFAOYSA-N 0 2 454.482 1.349 50 0 JDAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000012415793 555977189 /nfs/dbraw/zinc/97/71/89/555977189.db2.gz SEBUBQGPZNZVDH-UHFFFAOYSA-N 0 2 496.545 1.919 50 0 JDAALN O=C(COC(=O)CCc1nnc(SCC(=O)NCc2ccccc2)[nH]c1=O)NCc1ccccc1 ZINC000012531407 556001226 /nfs/dbraw/zinc/00/12/26/556001226.db2.gz UWULDAHGYZIHLA-UHFFFAOYSA-N 0 2 495.561 1.366 50 0 JDAALN O=S(=O)(Nc1ccccn1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 ZINC000012544832 556021089 /nfs/dbraw/zinc/02/10/89/556021089.db2.gz WBXZNOBEGZWNJZ-UHFFFAOYSA-N 0 2 459.553 1.788 50 0 JDAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N4CCCC4)C3)cc2s1 ZINC000015861985 556034492 /nfs/dbraw/zinc/03/44/92/556034492.db2.gz BBAQTMHBYOKIIC-CYBMUJFWSA-N 0 2 487.629 1.659 50 0 JDAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1OC ZINC000016946203 556183198 /nfs/dbraw/zinc/18/31/98/556183198.db2.gz HJRHZJAEXZXABN-UHFFFAOYSA-N 0 2 488.547 1.620 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064580626 569620612 /nfs/dbraw/zinc/62/06/12/569620612.db2.gz CZLAYKYCJTZEDM-UHFFFAOYSA-N 0 2 494.545 1.209 50 0 JDAALN Cc1ccccc1C(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064589605 569621194 /nfs/dbraw/zinc/62/11/94/569621194.db2.gz ZINKXCXABIRVBV-UHFFFAOYSA-N 0 2 466.538 1.926 50 0 JDAALN CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[nH]2)c1 ZINC000034764407 569658278 /nfs/dbraw/zinc/65/82/78/569658278.db2.gz VUYOAQZKYJWJQJ-UHFFFAOYSA-N 0 2 482.585 1.731 50 0 JDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)n3nc(-n4cccn4)ccc3=O)cc2)nc(C)n1 ZINC000070637669 569695485 /nfs/dbraw/zinc/69/54/85/569695485.db2.gz QZDSKGMREHKGKK-OAHLLOKOSA-N 0 2 494.537 1.836 50 0 JDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CCN(c4ccc(=O)n(C)n4)CC3)cc2)nc(C)n1 ZINC000090592514 569720935 /nfs/dbraw/zinc/72/09/35/569720935.db2.gz DHWBGKRLVXHQMM-UHFFFAOYSA-N 0 2 497.581 1.843 50 0 JDAALN CCCc1[nH]n(C)c(=O)c1C1=C(N2CCOCC2)C(=O)N(c2ccc(OC)cc2OC)C1=O ZINC000035960770 569736690 /nfs/dbraw/zinc/73/66/90/569736690.db2.gz IERDBOMQQXPUKR-UHFFFAOYSA-N 0 2 456.499 1.712 50 0 JDAALN CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356928 569771874 /nfs/dbraw/zinc/77/18/74/569771874.db2.gz MNPJRIQRWFNRQC-JXFKEZNVSA-N 0 2 462.572 1.693 50 0 JDAALN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000036358613 569772285 /nfs/dbraw/zinc/77/22/85/569772285.db2.gz SFKFWWHNNYRRTM-OXQOHEQNSA-N 0 2 462.572 1.693 50 0 JDAALN COc1ccccc1N1CC[NH+](Cc2coc(=O)c(CN3CC[NH+](C4CCOCC4)CC3)c2O)CC1 ZINC000101371749 569794723 /nfs/dbraw/zinc/79/47/23/569794723.db2.gz RURIWBYXQCXFFB-UHFFFAOYSA-N 0 2 498.624 1.973 50 0 JDAALN COc1ccccc1-n1c(O)c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101762793 569803587 /nfs/dbraw/zinc/80/35/87/569803587.db2.gz USHLHJMQIJCTJT-CYBMUJFWSA-N 0 2 468.466 1.705 50 0 JDAALN COc1cc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc(OC)c1OC ZINC000101762318 569803718 /nfs/dbraw/zinc/80/37/18/569803718.db2.gz FZTMBMCPHQNPMU-HNNXBMFYSA-N 0 2 452.467 1.755 50 0 JDAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc(OC)c1OC ZINC000101762318 569803720 /nfs/dbraw/zinc/80/37/20/569803720.db2.gz FZTMBMCPHQNPMU-HNNXBMFYSA-N 0 2 452.467 1.755 50 0 JDAALN O=c1[nH]c(=S)[nH]c(O)c1C(c1cccc(Br)c1)c1c(O)[nH]c(=S)[nH]c1=O ZINC000136982805 569864880 /nfs/dbraw/zinc/86/48/80/569864880.db2.gz BDYZGJCNOUWBAJ-SSDOTTSWSA-N 0 2 455.315 1.180 50 0 JDAALN COC(=O)CC1=C(C(=O)OC)[C@@]2(c3cc(Br)ccc3NC2=O)C(C(=O)OC)=C(N)O1 ZINC000001322177 194085071 /nfs/dbraw/zinc/08/50/71/194085071.db2.gz AAPFGAZBRAWPLP-IBGZPJMESA-N 0 2 481.255 1.003 50 0 biogenic JDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccccc3)cc2)nc(C)n1 ZINC000003331596 194285712 /nfs/dbraw/zinc/28/57/12/194285712.db2.gz MZWHBEBVWHXZDU-UHFFFAOYSA-N 0 2 475.552 1.811 50 0 JDAALN O=C([O-])Cc1nnc(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)n1Cc1ccccc1 ZINC000012754542 195107776 /nfs/dbraw/zinc/10/77/76/195107776.db2.gz XDDOOWWYKRXHAD-UHFFFAOYSA-N 0 2 452.540 1.789 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012805803 195141469 /nfs/dbraw/zinc/14/14/69/195141469.db2.gz PLZHBJYZHUFYES-ROUUACIJSA-N 0 2 492.623 1.758 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012805803 195141472 /nfs/dbraw/zinc/14/14/72/195141472.db2.gz PLZHBJYZHUFYES-ROUUACIJSA-N 0 2 492.623 1.758 50 0 JDAALN Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1C ZINC000021155833 195284544 /nfs/dbraw/zinc/28/45/44/195284544.db2.gz RDQAMTAYRMUJHU-UHFFFAOYSA-N 0 2 468.601 1.962 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccs3)cc2C(=O)[O-])CC1 ZINC000058009195 195361778 /nfs/dbraw/zinc/36/17/78/195361778.db2.gz RJKAFVYMRVVMEM-UHFFFAOYSA-N 0 2 466.585 1.894 50 0 JDAALN O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000102876661 130349383 /nfs/dbraw/zinc/34/93/83/130349383.db2.gz SCPJXVZKCMLYPM-LBPRGKRZSA-N 0 2 472.504 1.332 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253145 519707130 /nfs/dbraw/zinc/70/71/30/519707130.db2.gz NZGRADUSNHENIY-UHFFFAOYSA-N 0 2 460.556 1.832 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253143 519707318 /nfs/dbraw/zinc/70/73/18/519707318.db2.gz JAFSVFLTPYCEDP-UHFFFAOYSA-N 0 2 478.546 1.971 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253245 519707326 /nfs/dbraw/zinc/70/73/26/519707326.db2.gz INYWPYWITIOUCS-UHFFFAOYSA-N 0 2 460.556 1.832 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253169 519876922 /nfs/dbraw/zinc/87/69/22/519876922.db2.gz NANHRTDNEBAJBW-UHFFFAOYSA-N 0 2 460.556 1.834 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253269 519877069 /nfs/dbraw/zinc/87/70/69/519877069.db2.gz XFMXIBVPWVTFAB-UHFFFAOYSA-N 0 2 460.556 1.834 50 0 JDAALN CCS(=O)(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033256343 521685815 /nfs/dbraw/zinc/68/58/15/521685815.db2.gz NIRHPTDJXNLOOV-UHFFFAOYSA-N 0 2 475.571 1.439 50 0 JDAALN CN(C)S(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253207 521967319 /nfs/dbraw/zinc/96/73/19/521967319.db2.gz CTQXEJWVEVLXMY-UHFFFAOYSA-N 0 2 479.534 1.503 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260838 523323500 /nfs/dbraw/zinc/32/35/00/523323500.db2.gz NWPUGYCXLYXWME-UHFFFAOYSA-N 0 2 469.542 1.556 50 0 JDAALN Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])c1 ZINC000021886018 524218588 /nfs/dbraw/zinc/21/85/88/524218588.db2.gz ZNKDTYVCLBIGRX-UHFFFAOYSA-N 0 2 466.538 1.926 50 0 JDAALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)n1 ZINC000013728423 524591320 /nfs/dbraw/zinc/59/13/20/524591320.db2.gz MGVAFWKEZFVXLY-UHFFFAOYSA-N 0 2 476.496 1.470 50 0 JDAALN Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c1 ZINC000013357730 525698507 /nfs/dbraw/zinc/69/85/07/525698507.db2.gz AKYYZCFXJMNDCZ-UHFFFAOYSA-N 0 2 485.566 1.607 50 0 JDAALN NC(=[NH2+])NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000022589133 526817614 /nfs/dbraw/zinc/81/76/14/526817614.db2.gz BRZHNKBKRRMYHY-HNNXBMFYSA-N 0 2 496.476 1.383 50 0 JDAALN O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008706624 526876736 /nfs/dbraw/zinc/87/67/36/526876736.db2.gz UKSCGCLAKWGIPL-UHFFFAOYSA-N 0 2 477.549 1.621 50 0 JDAALN NC(=[NH2+])NCCC[C@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)[O-] ZINC000002090912 554034477 /nfs/dbraw/zinc/03/44/77/554034477.db2.gz IGUYXYURIISSQA-HNNXBMFYSA-N 0 2 456.430 1.751 50 0 biogenic JDAALN Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)nnc1C(F)(F)F ZINC000002656959 554271996 /nfs/dbraw/zinc/27/19/96/554271996.db2.gz MMPIGMSGTHVEAZ-UHFFFAOYSA-N 0 2 479.491 1.999 50 0 JDAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002970880 554414025 /nfs/dbraw/zinc/41/40/25/554414025.db2.gz CLTMHKHTLZMCPM-INIZCTEOSA-N 0 2 488.591 1.858 50 0 JDAALN O=C(NCCN1CCOCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051946 554424801 /nfs/dbraw/zinc/42/48/01/554424801.db2.gz DBFMQQRYPMVEFZ-UHFFFAOYSA-N 0 2 468.535 1.898 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008860744 554757009 /nfs/dbraw/zinc/75/70/09/554757009.db2.gz SJPDFJWAXOGFEX-SJORKVTESA-N 0 2 478.596 1.368 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008860744 554757012 /nfs/dbraw/zinc/75/70/12/554757012.db2.gz SJPDFJWAXOGFEX-SJORKVTESA-N 0 2 478.596 1.368 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008860742 554757039 /nfs/dbraw/zinc/75/70/39/554757039.db2.gz SJPDFJWAXOGFEX-DLBZAZTESA-N 0 2 478.596 1.368 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008860742 554757042 /nfs/dbraw/zinc/75/70/42/554757042.db2.gz SJPDFJWAXOGFEX-DLBZAZTESA-N 0 2 478.596 1.368 50 0 JDAALN Cc1ncc2c(c1O)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(I)cc3)c1O)OC2 ZINC000008964863 554839003 /nfs/dbraw/zinc/83/90/03/554839003.db2.gz KZVMIPMSYOUMCF-OAHLLOKOSA-N 0 2 479.230 1.865 50 0 biogenic JDAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)c1 ZINC000009126898 554921518 /nfs/dbraw/zinc/92/15/18/554921518.db2.gz YAFBMAPUGMTCCB-UHFFFAOYSA-N 0 2 465.436 1.634 50 0 JDAALN COc1cc(C=C2OC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009244433 555019430 /nfs/dbraw/zinc/01/94/30/555019430.db2.gz DQATYKVNRHFGQP-SXGWCWSVSA-N 0 2 463.493 1.132 50 0 JDAALN COc1cccc2c1Oc1[nH]c(=O)n(C(C)C)c(=O)c1[C@H]2c1c(O)[nH]c(=O)n(C(C)C)c1=O ZINC000009319302 555094043 /nfs/dbraw/zinc/09/40/43/555094043.db2.gz RUNKJYRHMGQNLC-CYBMUJFWSA-N 0 2 456.455 1.549 50 0 JDAALN CC(=O)[C@H](Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000009517524 555310003 /nfs/dbraw/zinc/31/00/03/555310003.db2.gz GPTNIYJJYFUFIT-AWEZNQCLSA-N 0 2 461.931 1.486 50 0 JDAALN CC(=O)C(Sc1nc(-c2cccc(Cl)c2)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000009517524 555310006 /nfs/dbraw/zinc/31/00/06/555310006.db2.gz GPTNIYJJYFUFIT-AWEZNQCLSA-N 0 2 461.931 1.486 50 0 JDAALN CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F ZINC000013139092 555336238 /nfs/dbraw/zinc/33/62/38/555336238.db2.gz FTDLVWIMFRSWIY-INIZCTEOSA-N 0 2 461.422 1.647 50 0 JDAALN CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)on1 ZINC000009637626 555345646 /nfs/dbraw/zinc/34/56/46/555345646.db2.gz PTIZTPIFQIISIY-UHFFFAOYSA-N 0 2 481.508 1.975 50 0 JDAALN COc1ccc(OC)c(S(=O)(=O)Nc2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 ZINC000009560761 555357916 /nfs/dbraw/zinc/35/79/16/555357916.db2.gz TWYKTNRKQRSLRV-UHFFFAOYSA-N 0 2 462.528 1.532 50 0 JDAALN CCc1nnc(NS(=O)(=O)c2ccc(N3CCCn4c3nc3c4c(=O)[nH]c(=O)n3C)cc2)s1 ZINC000009713464 555439709 /nfs/dbraw/zinc/43/97/09/555439709.db2.gz UKLGNBJBRRMVKZ-UHFFFAOYSA-N 0 2 488.555 1.180 50 0 JDAALN COc1cccc2c1Oc1[nH]c(=O)n(C(C)C)c(=O)c1[C@@H]2c1c(O)[nH]c(=O)n(C(C)C)c1=O ZINC000013540260 555488881 /nfs/dbraw/zinc/48/88/81/555488881.db2.gz RUNKJYRHMGQNLC-ZDUSSCGKSA-N 0 2 456.455 1.549 50 0 JDAALN NS(=O)(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000009828740 555526825 /nfs/dbraw/zinc/52/68/25/555526825.db2.gz MUDZAUWCHHEQQH-UHFFFAOYSA-N 0 2 452.539 1.773 50 0 JDAALN COC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1 ZINC000013689807 555583534 /nfs/dbraw/zinc/58/35/34/555583534.db2.gz YQGPWCLVDFLPLV-GFCCVEGCSA-N 0 2 468.509 1.595 50 0 JDAALN CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(OC)cc1OC ZINC000013691412 555585477 /nfs/dbraw/zinc/58/54/77/555585477.db2.gz FRPBMZSCYFAVCC-UHFFFAOYSA-N 0 2 470.525 1.970 50 0 JDAALN COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013692859 555587637 /nfs/dbraw/zinc/58/76/37/555587637.db2.gz NMEJGNSPLIJVJH-LBPRGKRZSA-N 0 2 470.525 1.826 50 0 JDAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CCN(c3ccccn3)CC1)c2=O ZINC000012415875 555977470 /nfs/dbraw/zinc/97/74/70/555977470.db2.gz RFXWYBCCFVMPEC-UHFFFAOYSA-N 0 2 453.524 1.606 50 0 JDAALN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)nn1 ZINC000012541953 556016745 /nfs/dbraw/zinc/01/67/45/556016745.db2.gz BTTNKAIALMDJBY-UHFFFAOYSA-N 0 2 466.479 1.635 50 0 JDAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 ZINC000023180699 556027239 /nfs/dbraw/zinc/02/72/39/556027239.db2.gz WMYXZPIPIOQRSI-GOSISDBHSA-N 0 2 473.599 1.953 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 ZINC000023180699 556027243 /nfs/dbraw/zinc/02/72/43/556027243.db2.gz WMYXZPIPIOQRSI-GOSISDBHSA-N 0 2 473.599 1.953 50 0 JDAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N4CCCC4)C3)cc2s1 ZINC000015861986 556034444 /nfs/dbraw/zinc/03/44/44/556034444.db2.gz BBAQTMHBYOKIIC-ZDUSSCGKSA-N 0 2 487.629 1.659 50 0 JDAALN Cc1nnc(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)[nH]c1=O ZINC000032911225 556536047 /nfs/dbraw/zinc/53/60/47/556536047.db2.gz HVQFYXGHAVKQJR-UHFFFAOYSA-N 0 2 459.937 1.291 50 0 JDAALN COc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1 ZINC000032947108 556562488 /nfs/dbraw/zinc/56/24/88/556562488.db2.gz WRBACAQIOKWFJE-UHFFFAOYSA-N 0 2 482.537 1.627 50 0 JDAALN O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008706621 569594561 /nfs/dbraw/zinc/59/45/61/569594561.db2.gz VKSCISMAADJTBA-UHFFFAOYSA-N 0 2 497.558 1.954 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590356 569621436 /nfs/dbraw/zinc/62/14/36/569621436.db2.gz FQIAPEBQVIGIGU-UHFFFAOYSA-N 0 2 470.526 1.287 50 0 JDAALN CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3ccc(S(C)(=O)=O)cc3)[nH]c2=O)CC1 ZINC000034768669 569658851 /nfs/dbraw/zinc/65/88/51/569658851.db2.gz AXAUODHBKIJKRA-UHFFFAOYSA-N 0 2 462.528 1.382 50 0 JDAALN Cc1ccc([C@H](CNC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)N2CCOCC2)o1 ZINC000065564995 569675869 /nfs/dbraw/zinc/67/58/69/569675869.db2.gz XFUYSCHFPYTIFX-INIZCTEOSA-N 0 2 479.584 1.987 50 0 JDAALN CCc1ccc(C(=O)Nc2cccc(-c3nc(=O)o[nH]3)c2)cc1S(=O)(=O)N1CCOCC1 ZINC000069519883 569693099 /nfs/dbraw/zinc/69/30/99/569693099.db2.gz UVIWBBCGRYVGSQ-UHFFFAOYSA-N 0 2 458.496 1.866 50 0 JDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(N4CCOCC4)nn3)cc2)nc(C)n1 ZINC000077099907 569704776 /nfs/dbraw/zinc/70/47/76/569704776.db2.gz QHMOESPTURAABU-UHFFFAOYSA-N 0 2 469.527 1.773 50 0 JDAALN Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095857711 569729313 /nfs/dbraw/zinc/72/93/13/569729313.db2.gz XAEXMNISOGPRHN-UHFFFAOYSA-N 0 2 462.553 1.816 50 0 JDAALN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000036358614 569772268 /nfs/dbraw/zinc/77/22/68/569772268.db2.gz SFKFWWHNNYRRTM-JXFKEZNVSA-N 0 2 462.572 1.693 50 0 JDAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)c(OC)c1OC ZINC000101762335 569803607 /nfs/dbraw/zinc/80/36/07/569803607.db2.gz NDHUCLPCUNGMPV-OAHLLOKOSA-N 0 2 452.467 1.755 50 0 JDAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)c(OC)c1OC ZINC000101762335 569803608 /nfs/dbraw/zinc/80/36/08/569803608.db2.gz NDHUCLPCUNGMPV-OAHLLOKOSA-N 0 2 452.467 1.755 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012805814 195141434 /nfs/dbraw/zinc/14/14/34/195141434.db2.gz PLZHBJYZHUFYES-QZTJIDSGSA-N 0 2 492.623 1.758 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012805814 195141438 /nfs/dbraw/zinc/14/14/38/195141438.db2.gz PLZHBJYZHUFYES-QZTJIDSGSA-N 0 2 492.623 1.758 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012805793 195141520 /nfs/dbraw/zinc/14/15/20/195141520.db2.gz PLZHBJYZHUFYES-MSOLQXFVSA-N 0 2 492.623 1.758 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012805793 195141523 /nfs/dbraw/zinc/14/15/23/195141523.db2.gz PLZHBJYZHUFYES-MSOLQXFVSA-N 0 2 492.623 1.758 50 0 JDAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000020718313 195206441 /nfs/dbraw/zinc/20/64/41/195206441.db2.gz YQXCVSLFYDZORN-LJQANCHMSA-N 0 2 465.348 1.533 50 0 JDAALN O=c1nc2n(c(O)c1[C@H](c1ccncc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 ZINC000102865651 130338249 /nfs/dbraw/zinc/33/82/49/130338249.db2.gz CGIMGVYXSYCJQX-GFCCVEGCSA-N 0 2 457.537 1.778 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259862 519707329 /nfs/dbraw/zinc/70/73/29/519707329.db2.gz QSAYQFYCIBTNPT-UHFFFAOYSA-N 0 2 478.546 1.971 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253176 519876670 /nfs/dbraw/zinc/87/66/70/519876670.db2.gz YGHPYSPNOVQAPW-UHFFFAOYSA-N 0 2 478.546 1.973 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC[C@@H]3CCCO3)cc2)nc(OC)n1 ZINC000016346229 522757087 /nfs/dbraw/zinc/75/70/87/522757087.db2.gz HBAYIFDOVVGZKE-ZDUSSCGKSA-N 0 2 453.546 1.760 50 0 JDAALN COCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260724 522785418 /nfs/dbraw/zinc/78/54/18/522785418.db2.gz VRRODHQTOAGVGV-UHFFFAOYSA-N 0 2 469.542 1.652 50 0 JDAALN COc1cc([C@@H](c2sc3nc(C)nn3c2[O-])N2CC[NH+](CCO)CC2)cc(OC)c1OC ZINC000022784329 522914640 /nfs/dbraw/zinc/91/46/40/522914640.db2.gz XFDGOVNFLNBXDA-KRWDZBQOSA-N 0 2 463.560 1.530 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)Cc3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000045967838 523322401 /nfs/dbraw/zinc/32/24/01/523322401.db2.gz ZUIRQUUAXKCYGN-UHFFFAOYSA-N 0 2 498.580 1.849 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)C)ccc3n2)CC1 ZINC000033260674 523893086 /nfs/dbraw/zinc/89/30/86/523893086.db2.gz CSYHAERPJIZKHU-UHFFFAOYSA-N 0 2 457.531 1.412 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C(=O)[O-])CC1 ZINC000033253198 523893768 /nfs/dbraw/zinc/89/37/68/523893768.db2.gz NXHMXYFIZFVLTC-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253196 523893970 /nfs/dbraw/zinc/89/39/70/523893970.db2.gz XSLLJBBDHGWIOI-UHFFFAOYSA-N 0 2 494.545 1.209 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253290 523894154 /nfs/dbraw/zinc/89/41/54/523894154.db2.gz RDWXRKUUIKVLGP-UHFFFAOYSA-N 0 2 476.555 1.070 50 0 JDAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000033259882 526348830 /nfs/dbraw/zinc/34/88/30/526348830.db2.gz ONKYMVMVTRCTKI-UHFFFAOYSA-N 0 2 472.567 1.930 50 0 JDAALN COc1cc(CNC(=O)CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC ZINC000002124004 554057746 /nfs/dbraw/zinc/05/77/46/554057746.db2.gz YHRKPNJHVKKMIB-QZTJIDSGSA-N 0 2 469.538 1.916 50 0 biogenic JDAALN COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000008400400 554575463 /nfs/dbraw/zinc/57/54/63/554575463.db2.gz PAERYGHBXRBAPJ-UHFFFAOYSA-N 0 2 483.528 1.061 50 0 JDAALN COc1ccc(NS(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1 ZINC000009493489 555275476 /nfs/dbraw/zinc/27/54/76/555275476.db2.gz RQJIIHFWGFBDKW-UHFFFAOYSA-N 0 2 466.459 1.934 50 0 JDAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)NCC(=O)NC(C)(C)C)c2)S1 ZINC000009536671 555330067 /nfs/dbraw/zinc/33/00/67/555330067.db2.gz LDARFGCFEYIUIS-MRXNPFEDSA-N 0 2 461.588 2.000 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)NCC(=O)NC(C)(C)C)c2)S1 ZINC000009536671 555330071 /nfs/dbraw/zinc/33/00/71/555330071.db2.gz LDARFGCFEYIUIS-MRXNPFEDSA-N 0 2 461.588 2.000 50 0 JDAALN CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009722608 555454168 /nfs/dbraw/zinc/45/41/68/555454168.db2.gz FEVIJVDFUNEALO-UHFFFAOYSA-N 0 2 467.525 1.908 50 0 JDAALN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 ZINC000011858363 555838238 /nfs/dbraw/zinc/83/82/38/555838238.db2.gz YBAATFFTELAKNO-UHFFFAOYSA-N 0 2 468.509 1.739 50 0 JDAALN O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCS3)c(O)nc2n1CCS2 ZINC000017123055 556219807 /nfs/dbraw/zinc/21/98/07/556219807.db2.gz SCPJXVZKCMLYPM-GFCCVEGCSA-N 0 2 472.504 1.332 50 0 JDAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000017207276 556241105 /nfs/dbraw/zinc/24/11/05/556241105.db2.gz SWUCQQUEQBYTOQ-UHFFFAOYSA-N 0 2 458.521 1.611 50 0 JDAALN O=C(CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1)NC1CC1 ZINC000032895904 556526053 /nfs/dbraw/zinc/52/60/53/556526053.db2.gz CMMMFIUTGNWIIN-KRWDZBQOSA-N 0 2 457.556 1.508 50 0 JDAALN O=C(CNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)NC1CC1 ZINC000032895904 556526055 /nfs/dbraw/zinc/52/60/55/556526055.db2.gz CMMMFIUTGNWIIN-KRWDZBQOSA-N 0 2 457.556 1.508 50 0 JDAALN CC(=O)[C@@H](Sc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000008598894 562945204 /nfs/dbraw/zinc/94/52/04/562945204.db2.gz PYQMMIZAKGURKK-CQSZACIVSA-N 0 2 461.931 1.486 50 0 JDAALN CC(=O)C(Sc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000008598894 562945205 /nfs/dbraw/zinc/94/52/05/562945205.db2.gz PYQMMIZAKGURKK-CQSZACIVSA-N 0 2 461.931 1.486 50 0 JDAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000033006936 569614998 /nfs/dbraw/zinc/61/49/98/569614998.db2.gz CISNDKDNEKJYRD-UHFFFAOYSA-N 0 2 452.577 1.671 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006888 569615002 /nfs/dbraw/zinc/61/50/02/569615002.db2.gz YYMABYVEFPJDRJ-UHFFFAOYSA-N 0 2 494.545 1.209 50 0 JDAALN O=C([O-])c1cc(NS(=O)(=O)c2cccs2)ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000063600939 569615769 /nfs/dbraw/zinc/61/57/69/569615769.db2.gz GJPZNOSGICOXTE-UHFFFAOYSA-N 0 2 478.596 1.992 50 0 JDAALN COc1ccc(CC(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590423 569621487 /nfs/dbraw/zinc/62/14/87/569621487.db2.gz VDBUKGWNRACJLL-UHFFFAOYSA-N 0 2 454.527 1.785 50 0 biogenic JDAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)n3nc(-n4cccn4)ccc3=O)cc2)nc(C)n1 ZINC000070637671 569695491 /nfs/dbraw/zinc/69/54/91/569695491.db2.gz QZDSKGMREHKGKK-HNNXBMFYSA-N 0 2 494.537 1.836 50 0 JDAALN COc1cc2c(cc1OC)[C@@H](c1c(O)[nH]c(=O)n(Cc3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000100758936 569769154 /nfs/dbraw/zinc/76/91/54/569769154.db2.gz KDXUQNKGABCJBX-NRFANRHFSA-N 0 2 451.479 1.802 50 0 biogenic JDAALN COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1O)N(C(C)=O)CC2 ZINC000100758936 569769155 /nfs/dbraw/zinc/76/91/55/569769155.db2.gz KDXUQNKGABCJBX-NRFANRHFSA-N 0 2 451.479 1.802 50 0 biogenic JDAALN CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356927 569771857 /nfs/dbraw/zinc/77/18/57/569771857.db2.gz MNPJRIQRWFNRQC-OXQOHEQNSA-N 0 2 462.572 1.693 50 0 JDAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3O)=NN2C(C)=O)cc(OC)c1O ZINC000101455696 569797930 /nfs/dbraw/zinc/79/79/30/569797930.db2.gz UXYJLWLFXMSQIM-INIZCTEOSA-N 0 2 496.476 1.660 50 0 JDAALN COc1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1O ZINC000101455679 569797949 /nfs/dbraw/zinc/79/79/49/569797949.db2.gz HFPFGUIBUAVXRO-QGZVFWFLSA-N 0 2 450.451 1.702 50 0 JDAALN COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2C(C)=O)cc1O ZINC000101455679 569797950 /nfs/dbraw/zinc/79/79/50/569797950.db2.gz HFPFGUIBUAVXRO-QGZVFWFLSA-N 0 2 450.451 1.702 50 0 JDAALN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552274 194391870 /nfs/dbraw/zinc/39/18/70/194391870.db2.gz QHPSWBYUIKSQHA-VQTJNVASSA-N 0 2 452.467 1.765 50 0 JDAALN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552274 194391872 /nfs/dbraw/zinc/39/18/72/194391872.db2.gz QHPSWBYUIKSQHA-VQTJNVASSA-N 0 2 452.467 1.765 50 0 JDAALN O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)NC[C@H]2CCCO2)CC1 ZINC000020720688 195206733 /nfs/dbraw/zinc/20/67/33/195206733.db2.gz ZGEKNHFCSAVDLX-QRWLVFNGSA-N 0 2 479.375 1.969 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259966 519707063 /nfs/dbraw/zinc/70/70/63/519707063.db2.gz QNPIXNOGCMSTRO-UHFFFAOYSA-N 0 2 474.583 1.973 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253153 519707190 /nfs/dbraw/zinc/70/71/90/519707190.db2.gz QZQVUWYIBLKEKG-UHFFFAOYSA-N 0 2 478.546 1.971 50 0 JDAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253253 519707264 /nfs/dbraw/zinc/70/72/64/519707264.db2.gz ABLBHQWSXCDLAM-UHFFFAOYSA-N 0 2 478.546 1.971 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)CC)ccc3n2)CC1 ZINC000033256342 519876804 /nfs/dbraw/zinc/87/68/04/519876804.db2.gz AVJAKWABWIKFSZ-UHFFFAOYSA-N 0 2 463.560 1.343 50 0 JDAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NS(C)(=O)=O)ccc3n2)CC1 ZINC000033256352 520617482 /nfs/dbraw/zinc/61/74/82/520617482.db2.gz QTZFMPZKCBZABP-UHFFFAOYSA-N 0 2 463.560 1.343 50 0 JDAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COC)ccc3n2)CC1 ZINC000033260722 520618289 /nfs/dbraw/zinc/61/82/89/520618289.db2.gz CFBUQCDYDCUZCR-UHFFFAOYSA-N 0 2 457.531 1.556 50 0 JDAALN CCOc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259993 521210572 /nfs/dbraw/zinc/21/05/72/521210572.db2.gz HQEAKEVSEBQTMW-UHFFFAOYSA-N 0 2 490.582 1.795 50 0 JDAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NCc3ccccc3)CC2)cc1C(=O)[O-] ZINC000033259917 521684931 /nfs/dbraw/zinc/68/49/31/521684931.db2.gz XHNAFOWEWFFEJX-UHFFFAOYSA-N 0 2 460.556 1.585 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC[C@H]3CCCO3)cc2)nc(OC)n1 ZINC000016346232 522756240 /nfs/dbraw/zinc/75/62/40/522756240.db2.gz HBAYIFDOVVGZKE-CYBMUJFWSA-N 0 2 453.546 1.760 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259952 523893861 /nfs/dbraw/zinc/89/38/61/523893861.db2.gz CDCPIGNGHFBZIN-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC(C)C)ccc3n2)CC1 ZINC000033260710 523894054 /nfs/dbraw/zinc/89/40/54/523894054.db2.gz WWIILUZWDLJHMN-UHFFFAOYSA-N 0 2 471.558 1.802 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033078780 523894202 /nfs/dbraw/zinc/89/42/02/523894202.db2.gz IYSNIQXBKXWZTA-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253292 523894590 /nfs/dbraw/zinc/89/45/90/523894590.db2.gz JWKGLIJGDIYQMJ-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN CN(C)C(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259868 523988109 /nfs/dbraw/zinc/98/81/09/523988109.db2.gz UFWMHZAMPWEWLK-UHFFFAOYSA-N 0 2 464.519 1.535 50 0 JDAALN COc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259872 525083607 /nfs/dbraw/zinc/08/36/07/525083607.db2.gz CWPAMZZWJQBPDH-UHFFFAOYSA-N 0 2 490.582 1.841 50 0 JDAALN Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259954 525606191 /nfs/dbraw/zinc/60/61/91/525606191.db2.gz FVINXSSGVSVTGB-UHFFFAOYSA-N 0 2 460.556 1.704 50 0 JDAALN Cn1nnnc1Sc1nc2ccccc2nc1NS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012508088 527660815 /nfs/dbraw/zinc/66/08/15/527660815.db2.gz WZTZRSTZJFIEOM-UHFFFAOYSA-N 0 2 457.497 1.877 50 0 JDAALN CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)cc1 ZINC000000681977 553754132 /nfs/dbraw/zinc/75/41/32/553754132.db2.gz TVUJQLQBKJFCMN-UHFFFAOYSA-N 0 2 490.607 1.624 50 0 JDAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccn(C)n3)cc2)s1 ZINC000002096251 554040603 /nfs/dbraw/zinc/04/06/03/554040603.db2.gz CRCDFAPFHLAXNK-UHFFFAOYSA-N 0 2 451.559 1.762 50 0 JDAALN CCOC(=O)[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@H]1C(=O)OCC ZINC000002299610 554138950 /nfs/dbraw/zinc/13/89/50/554138950.db2.gz WMTMXUWRLUWLAX-FZKQIMNGSA-N 0 2 450.419 1.721 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nc(OC)n1 ZINC000006088734 554503882 /nfs/dbraw/zinc/50/38/82/554503882.db2.gz NRHMAGHYJJUZQC-UHFFFAOYSA-N 0 2 474.524 1.816 50 0 JDAALN Cc1ncc2c(c1O)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(I)cc3)c1O)OC2 ZINC000008964862 554839014 /nfs/dbraw/zinc/83/90/14/554839014.db2.gz KZVMIPMSYOUMCF-HNNXBMFYSA-N 0 2 479.230 1.865 50 0 biogenic JDAALN CCCCn1c(=O)[nH]c(O)c([C@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000009329728 555100568 /nfs/dbraw/zinc/10/05/68/555100568.db2.gz XRJZRPZEJUOIBO-MRXNPFEDSA-N 0 2 484.509 1.987 50 0 JDAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000009444225 555217113 /nfs/dbraw/zinc/21/71/13/555217113.db2.gz UEDOYFOCQNPQFJ-UHFFFAOYSA-N 0 2 470.525 1.391 50 0 JDAALN CCc1nnc(NS(=O)(=O)c2ccc(-n3c(C)cn4c3nc3c4c(=O)[nH]c(=O)n3C)cc2)s1 ZINC000009829533 555528220 /nfs/dbraw/zinc/52/82/20/555528220.db2.gz CZTPDOMGAWMMML-UHFFFAOYSA-N 0 2 486.539 1.188 50 0 JDAALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000013615014 555536025 /nfs/dbraw/zinc/53/60/25/555536025.db2.gz KHVXAFMXYZXPJG-AQTBWJFISA-N 0 2 490.925 1.940 50 0 JDAALN O=C(c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1)N1CCN(CCO)CC1 ZINC000013721931 555597518 /nfs/dbraw/zinc/59/75/18/555597518.db2.gz AOWCTKRCAGVVIS-UHFFFAOYSA-N 0 2 464.544 1.986 50 0 JDAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c1 ZINC000011858347 555838108 /nfs/dbraw/zinc/83/81/08/555838108.db2.gz DHDAZPQQKAHSMG-UHFFFAOYSA-N 0 2 456.498 1.580 50 0 JDAALN COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000011906677 555854930 /nfs/dbraw/zinc/85/49/30/555854930.db2.gz BHQDPVRGPJOFNV-UHFFFAOYSA-N 0 2 475.570 1.073 50 0 JDAALN CN1CCN(S(=O)(=O)c2ccc(-n3cc(C(=O)c4cc(Cl)ccc4O)cn3)nc2)CC1 ZINC000015232269 555889853 /nfs/dbraw/zinc/88/98/53/555889853.db2.gz ISJYUGONUOYIHM-UHFFFAOYSA-N 0 2 461.931 1.793 50 0 JDAALN CCOC(=O)[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@@H]1C(=O)OCC ZINC000012437299 555980211 /nfs/dbraw/zinc/98/02/11/555980211.db2.gz WMTMXUWRLUWLAX-ACJLOTCBSA-N 0 2 450.419 1.721 50 0 JDAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 ZINC000023180702 556027155 /nfs/dbraw/zinc/02/71/55/556027155.db2.gz WMYXZPIPIOQRSI-SFHVURJKSA-N 0 2 473.599 1.953 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)S1 ZINC000023180702 556027156 /nfs/dbraw/zinc/02/71/56/556027156.db2.gz WMYXZPIPIOQRSI-SFHVURJKSA-N 0 2 473.599 1.953 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(C)cc2)CC1 ZINC000032946625 556561636 /nfs/dbraw/zinc/56/16/36/556561636.db2.gz MWBOXDQRNDWDBS-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2F)CC1 ZINC000032946845 556562041 /nfs/dbraw/zinc/56/20/41/556562041.db2.gz ZTRDHKXULCXJSD-UHFFFAOYSA-N 0 2 458.490 1.661 50 0 JDAALN O=C([O-])c1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(NC(=O)c2ccccc2)c1 ZINC000032947027 556562213 /nfs/dbraw/zinc/56/22/13/556562213.db2.gz OYZJQPPQOUMOPY-UHFFFAOYSA-N 0 2 452.511 1.618 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2cccc(C)c2)CC1 ZINC000032946928 556562235 /nfs/dbraw/zinc/56/22/35/556562235.db2.gz PIXNVTXKNBCGBG-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589313 569620878 /nfs/dbraw/zinc/62/08/78/569620878.db2.gz VFKAFGPYADHDGA-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589474 569620935 /nfs/dbraw/zinc/62/09/35/569620935.db2.gz DBCGXMDKXVWLGX-UHFFFAOYSA-N 0 2 458.490 1.661 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3cccc(C)c3)c(C(=O)[O-])c2)CC1 ZINC000064589656 569621069 /nfs/dbraw/zinc/62/10/69/569621069.db2.gz CWTCHMHYCAWZAK-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590083 569621107 /nfs/dbraw/zinc/62/11/07/569621107.db2.gz VKXWSLPBACMKDR-UHFFFAOYSA-N 0 2 454.527 1.912 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000064589601 569621190 /nfs/dbraw/zinc/62/11/90/569621190.db2.gz JJVUUKUZQQFXAB-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[nH]2)cc1 ZINC000034763802 569658153 /nfs/dbraw/zinc/65/81/53/569658153.db2.gz JSKFNILJWZMZMJ-UHFFFAOYSA-N 0 2 482.585 1.732 50 0 JDAALN O=C(CN1CCN(C(=O)CCc2nnc(-c3cccc(OCC4CC4)c3)[nH]c2=O)CC1)N1CCCC1 ZINC000034765466 569658455 /nfs/dbraw/zinc/65/84/55/569658455.db2.gz OLVZDMBTYLDMJI-UHFFFAOYSA-N 0 2 494.596 1.732 50 0 JDAALN Cc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)NC(C)C)CC3)c(=O)[nH]2)cc1Cl ZINC000034767878 569658735 /nfs/dbraw/zinc/65/87/35/569658735.db2.gz VHAWFKLVCJICQV-UHFFFAOYSA-N 0 2 460.966 1.807 50 0 JDAALN CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356926 569771751 /nfs/dbraw/zinc/77/17/51/569771751.db2.gz MNPJRIQRWFNRQC-UZLBHIALSA-N 0 2 462.572 1.693 50 0 JDAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3O)=NN2C(C)=O)cc(OC)c1O ZINC000101455697 569798022 /nfs/dbraw/zinc/79/80/22/569798022.db2.gz UXYJLWLFXMSQIM-MRXNPFEDSA-N 0 2 496.476 1.660 50 0 JDAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc(OC)c1OC ZINC000101762323 569803598 /nfs/dbraw/zinc/80/35/98/569803598.db2.gz FZTMBMCPHQNPMU-OAHLLOKOSA-N 0 2 452.467 1.755 50 0 JDAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc(OC)c1OC ZINC000101762323 569803599 /nfs/dbraw/zinc/80/35/99/569803599.db2.gz FZTMBMCPHQNPMU-OAHLLOKOSA-N 0 2 452.467 1.755 50 0 JDAALN Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c(NS(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000102476940 569813351 /nfs/dbraw/zinc/81/33/51/569813351.db2.gz HYWXONWEWFSFIR-UHFFFAOYSA-N 0 2 470.960 1.590 50 0 JDAALN Cc1c(C)[n+]([O-])c([C@H](c2cnn(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587484 570172147 /nfs/dbraw/zinc/17/21/47/570172147.db2.gz HKOGLFXTEPYQSN-GOSISDBHSA-N 0 2 450.499 1.319 50 0 JDAALN COC(=O)c1c(C)oc(C)c1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001032445 194006387 /nfs/dbraw/zinc/00/63/87/194006387.db2.gz NXGZYFIVAGRSOH-UHFFFAOYSA-N 0 2 458.514 1.505 50 0 JDAALN COC(=O)CC1=C(C(=O)OC)[C@]2(c3cc(Br)ccc3NC2=O)C(C(=O)OC)=C(N)O1 ZINC000001322176 194085041 /nfs/dbraw/zinc/08/50/41/194085041.db2.gz AAPFGAZBRAWPLP-LJQANCHMSA-N 0 2 481.255 1.003 50 0 biogenic JDAALN COc1ccc2c(c1)c(Cc1c(O)n(C)c(=O)n(C)c1=O)cn2S(=O)(=O)c1ccccc1 ZINC000001395472 194114734 /nfs/dbraw/zinc/11/47/34/194114734.db2.gz SFPZACPXVBKTKI-UHFFFAOYSA-N 0 2 455.492 1.581 50 0 JDAALN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1 ZINC000004552275 194391996 /nfs/dbraw/zinc/39/19/96/194391996.db2.gz QHPSWBYUIKSQHA-WOJBJXKFSA-N 0 2 452.467 1.765 50 0 JDAALN O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1 ZINC000004552275 194391999 /nfs/dbraw/zinc/39/19/99/194391999.db2.gz QHPSWBYUIKSQHA-WOJBJXKFSA-N 0 2 452.467 1.765 50 0 JDAALN CCCn1c(N)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2cccs2)c(=O)[nH]c1=O ZINC000009959069 195037875 /nfs/dbraw/zinc/03/78/75/195037875.db2.gz WQOSVDRTGJNDHW-UHFFFAOYSA-N 0 2 492.535 1.431 50 0 JDAALN O=C(C[C@@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688423 195087016 /nfs/dbraw/zinc/08/70/16/195087016.db2.gz CIEGEXUWSBQSEZ-IBGZPJMESA-N 0 2 493.593 1.861 50 0 JDAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688423 195087019 /nfs/dbraw/zinc/08/70/19/195087019.db2.gz CIEGEXUWSBQSEZ-IBGZPJMESA-N 0 2 493.593 1.861 50 0 JDAALN O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000020720680 195206385 /nfs/dbraw/zinc/20/63/85/195206385.db2.gz ZGEKNHFCSAVDLX-YWZLYKJASA-N 0 2 479.375 1.969 50 0 JDAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000020720684 195206643 /nfs/dbraw/zinc/20/66/43/195206643.db2.gz ZGEKNHFCSAVDLX-MGPUTAFESA-N 0 2 479.375 1.969 50 0 JDAALN COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000058166954 195370380 /nfs/dbraw/zinc/37/03/80/195370380.db2.gz IOPJPWKPAGCLPF-RUDMXATFSA-N 0 2 456.498 1.338 50 0 JDAALN CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000006110633 521173680 /nfs/dbraw/zinc/17/36/80/521173680.db2.gz MJQPWOVXYQYSNY-QGZVFWFLSA-N 0 2 491.448 1.656 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253193 523326954 /nfs/dbraw/zinc/32/69/54/523326954.db2.gz FNNILCBQJKKOSE-UHFFFAOYSA-N 0 2 490.582 1.460 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259883 523327206 /nfs/dbraw/zinc/32/72/06/523327206.db2.gz XJUYBDQRSMRLKO-UHFFFAOYSA-N 0 2 490.582 1.460 50 0 JDAALN CN(Cc1n[nH]c(=O)[nH]1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000014889524 523544454 /nfs/dbraw/zinc/54/44/54/523544454.db2.gz NHFWPHUZEUPMQZ-RUZDIDTESA-N 0 2 459.506 1.973 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253294 523893792 /nfs/dbraw/zinc/89/37/92/523893792.db2.gz ARYUYBRIJAHUBU-UHFFFAOYSA-N 0 2 494.545 1.209 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253201 523894462 /nfs/dbraw/zinc/89/44/62/523894462.db2.gz KIZDUBJWBQYLSZ-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN Cc1cccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033078792 524218615 /nfs/dbraw/zinc/21/86/15/524218615.db2.gz QBFUTGNAFFABDL-UHFFFAOYSA-N 0 2 466.538 1.926 50 0 JDAALN Cc1cccc(NC(=O)C[NH+]2CCN(c3ccc(NS(=O)(=O)N(C)C)cc3C(=O)[O-])CC2)c1 ZINC000033253204 524595834 /nfs/dbraw/zinc/59/58/34/524595834.db2.gz XKKQYGGNEIUJQZ-UHFFFAOYSA-N 0 2 475.571 1.672 50 0 JDAALN Cc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[nH]2)cc1Cl ZINC000034767805 525843343 /nfs/dbraw/zinc/84/33/43/525843343.db2.gz YPKQUIIRHPJSIJ-UHFFFAOYSA-N 0 2 472.977 1.905 50 0 JDAALN COc1ccc(CCn2c([O-])c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC ZINC000002140349 554063844 /nfs/dbraw/zinc/06/38/44/554063844.db2.gz DFNCNXIRUQWMTA-QFIPXVFZSA-N 0 2 483.521 1.754 50 0 biogenic JDAALN COc1ccc(CCn2c(=O)[nH]c([O-])c([C@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c2=O)cc1OC ZINC000002140349 554063847 /nfs/dbraw/zinc/06/38/47/554063847.db2.gz DFNCNXIRUQWMTA-QFIPXVFZSA-N 0 2 483.521 1.754 50 0 biogenic JDAALN COc1ccc(CCn2c([O-])c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c(=O)[nH]c2=O)cc1OC ZINC000002140348 554063856 /nfs/dbraw/zinc/06/38/56/554063856.db2.gz DFNCNXIRUQWMTA-JOCHJYFZSA-N 0 2 483.521 1.754 50 0 biogenic JDAALN COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3[NH2+]CCc4cc(OC)c(OC)cc43)c2=O)cc1OC ZINC000002140348 554063862 /nfs/dbraw/zinc/06/38/62/554063862.db2.gz DFNCNXIRUQWMTA-JOCHJYFZSA-N 0 2 483.521 1.754 50 0 biogenic JDAALN CC(=O)N(C)C(=S)N(C)C(=O)C[C@@H](c1cccc(Cl)c1)c1c(O)n(C)c(=S)n(C)c1=O ZINC000002825548 554365930 /nfs/dbraw/zinc/36/59/30/554365930.db2.gz GPNZQJDAYNOQGY-AWEZNQCLSA-N 0 2 483.015 1.867 50 0 JDAALN NC(=O)C1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(CCCN2CCCC2=O)c3=O)CC1 ZINC000002970737 554414125 /nfs/dbraw/zinc/41/41/25/554414125.db2.gz OZQAJCKQULRLCI-UHFFFAOYSA-N 0 2 457.556 1.409 50 0 JDAALN CCOC(=O)[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)O[C@@H]1C(=O)OCC ZINC000006576959 554552127 /nfs/dbraw/zinc/55/21/27/554552127.db2.gz WMTMXUWRLUWLAX-UGSOOPFHSA-N 0 2 450.419 1.721 50 0 JDAALN O=c1nc2n(c(O)c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 ZINC000008818373 554702184 /nfs/dbraw/zinc/70/21/84/554702184.db2.gz CGIMGVYXSYCJQX-LBPRGKRZSA-N 0 2 457.537 1.778 50 0 JDAALN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 ZINC000008992337 554853328 /nfs/dbraw/zinc/85/33/28/554853328.db2.gz CJCPJZUHFVVXGS-UHFFFAOYSA-N 0 2 451.270 1.532 50 0 JDAALN CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1C(=O)OC ZINC000013736243 555606086 /nfs/dbraw/zinc/60/60/86/555606086.db2.gz ZOXUYMWWXQTTGW-UHFFFAOYSA-N 0 2 468.509 1.739 50 0 JDAALN Cn1c(O)c(C(c2ccc(F)cc2)c2c(O)n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000013748112 555607365 /nfs/dbraw/zinc/60/73/65/555607365.db2.gz CMBGAXOZYJJIHK-UHFFFAOYSA-N 0 2 450.517 1.950 50 0 JDAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000020113071 555650492 /nfs/dbraw/zinc/65/04/92/555650492.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000020113071 555650496 /nfs/dbraw/zinc/65/04/96/555650496.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)[N@H+](C)CC3)OCO2 ZINC000020113071 555650500 /nfs/dbraw/zinc/65/05/00/555650500.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020113071 555650503 /nfs/dbraw/zinc/65/05/03/555650503.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN CCOC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011906429 555854168 /nfs/dbraw/zinc/85/41/68/555854168.db2.gz CWHKBMWMMILTBG-UHFFFAOYSA-N 0 2 468.509 1.739 50 0 JDAALN NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000015230922 555889537 /nfs/dbraw/zinc/88/95/37/555889537.db2.gz MGJSERULEGLIAY-UHFFFAOYSA-N 0 2 474.567 1.392 50 0 JDAALN COc1ccc(Cl)cc1S(=O)(=O)Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)c(=O)n2C ZINC000015733665 555979087 /nfs/dbraw/zinc/97/90/87/555979087.db2.gz CVGWXVYZUBNCDY-UHFFFAOYSA-N 0 2 494.957 1.537 50 0 JDAALN CS(=O)(=O)Nc1nc2ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)cc2s1 ZINC000015861984 556034577 /nfs/dbraw/zinc/03/45/77/556034577.db2.gz FTKJBADSXXVYPM-UHFFFAOYSA-N 0 2 487.629 1.659 50 0 JDAALN COc1cc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O ZINC000016945782 556182847 /nfs/dbraw/zinc/18/28/47/556182847.db2.gz HWOVZWMZUDGDEG-UHFFFAOYSA-N 0 2 474.520 1.317 50 0 JDAALN COc1ccc(OC)c(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031772992 556403511 /nfs/dbraw/zinc/40/35/11/556403511.db2.gz LUEMNNRDWFOSKR-INIZCTEOSA-N 0 2 475.566 1.465 50 0 JDAALN O=C(CNC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)NC1CC1 ZINC000032895905 556526034 /nfs/dbraw/zinc/52/60/34/556526034.db2.gz CMMMFIUTGNWIIN-QGZVFWFLSA-N 0 2 457.556 1.508 50 0 JDAALN O=C(CNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)NC1CC1 ZINC000032895905 556526036 /nfs/dbraw/zinc/52/60/36/556526036.db2.gz CMMMFIUTGNWIIN-QGZVFWFLSA-N 0 2 457.556 1.508 50 0 JDAALN O=C([O-])c1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)c(NC(=O)c2ccccc2F)c1 ZINC000032946848 556562035 /nfs/dbraw/zinc/56/20/35/556562035.db2.gz XETNKRGUNXIXJX-UHFFFAOYSA-N 0 2 470.501 1.757 50 0 JDAALN CC(=O)[C@H](Sc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000008598892 562945181 /nfs/dbraw/zinc/94/51/81/562945181.db2.gz PYQMMIZAKGURKK-AWEZNQCLSA-N 0 2 461.931 1.486 50 0 JDAALN CC(=O)C(Sc1nc(-c2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C)C(=O)N(C)C ZINC000008598892 562945183 /nfs/dbraw/zinc/94/51/83/562945183.db2.gz PYQMMIZAKGURKK-AWEZNQCLSA-N 0 2 461.931 1.486 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064580624 569620596 /nfs/dbraw/zinc/62/05/96/569620596.db2.gz VCBDFBGHFBCSRH-UHFFFAOYSA-N 0 2 478.546 1.973 50 0 JDAALN Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])cc1 ZINC000064589317 569620779 /nfs/dbraw/zinc/62/07/79/569620779.db2.gz VUEXPPSAFOIHKW-UHFFFAOYSA-N 0 2 466.538 1.926 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590252 569621253 /nfs/dbraw/zinc/62/12/53/569621253.db2.gz JNLPVDMLLNMHPO-UHFFFAOYSA-N 0 2 484.553 1.920 50 0 JDAALN COc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])cc1 ZINC000064590257 569621294 /nfs/dbraw/zinc/62/12/94/569621294.db2.gz YQOUZVNNZILVMM-UHFFFAOYSA-N 0 2 482.537 1.627 50 0 JDAALN CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCCOC)c(OC)c3)[nH]c2=O)CC1 ZINC000034767195 569658645 /nfs/dbraw/zinc/65/86/45/569658645.db2.gz FOJQBBSNUHUPRA-UHFFFAOYSA-N 0 2 489.529 1.511 50 0 JDAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3ccc4c(c3)OCO4)c2)no1)N1CCOCC1 ZINC000065097554 569661291 /nfs/dbraw/zinc/66/12/91/569661291.db2.gz PEGRIFOVBSCLSM-UHFFFAOYSA-N 0 2 464.481 1.800 50 0 JDAALN Cc1ccc([C@@H](CNC(=O)c2sccc2S(=O)(=O)Nc2cnn(C)c2)N2CCOCC2)o1 ZINC000065564994 569675877 /nfs/dbraw/zinc/67/58/77/569675877.db2.gz XFUYSCHFPYTIFX-MRXNPFEDSA-N 0 2 479.584 1.987 50 0 JDAALN O=c1occ(C[NH+]2CCOCC2)c([O-])c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000101373653 569795024 /nfs/dbraw/zinc/79/50/24/569795024.db2.gz SHKIQTFGKXVBTK-UHFFFAOYSA-N 0 2 483.974 1.338 50 0 JDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101455729 569797959 /nfs/dbraw/zinc/79/79/59/569797959.db2.gz DOURZLFFUICTHD-HNNXBMFYSA-N 0 2 460.487 1.766 50 0 JDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1O ZINC000101455729 569797960 /nfs/dbraw/zinc/79/79/60/569797960.db2.gz DOURZLFFUICTHD-HNNXBMFYSA-N 0 2 460.487 1.766 50 0 JDAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)c(OC)c1OC ZINC000101762329 569803594 /nfs/dbraw/zinc/80/35/94/569803594.db2.gz NDHUCLPCUNGMPV-HNNXBMFYSA-N 0 2 452.467 1.755 50 0 JDAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)c(OC)c1OC ZINC000101762329 569803595 /nfs/dbraw/zinc/80/35/95/569803595.db2.gz NDHUCLPCUNGMPV-HNNXBMFYSA-N 0 2 452.467 1.755 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)ncn1 ZINC000001772116 194136975 /nfs/dbraw/zinc/13/69/75/194136975.db2.gz SRHHLJADOXFXCJ-UHFFFAOYSA-N 0 2 491.551 1.789 50 0 JDAALN COCCNC(=O)C[NH+]1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020716273 195205962 /nfs/dbraw/zinc/20/59/62/195205962.db2.gz SCHKVLXAKDKSMV-SFHVURJKSA-N 0 2 453.337 1.436 50 0 JDAALN O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000020718310 195206414 /nfs/dbraw/zinc/20/64/14/195206414.db2.gz YQXCVSLFYDZORN-IBGZPJMESA-N 0 2 465.348 1.533 50 0 JDAALN COc1ccc(-c2[nH]c3[nH]c(=O)[nH]c(=O)c3c2C2C(=O)NC(=O)N=C2n2cccc2)cc1F ZINC000020896821 195240160 /nfs/dbraw/zinc/24/01/60/195240160.db2.gz YBETVZOHRAWVHF-UHFFFAOYSA-N 0 2 450.386 1.194 50 0 JDAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 ZINC000021328822 195294444 /nfs/dbraw/zinc/29/44/44/195294444.db2.gz ZNTIFRFHRBXQRP-ZWKOTPCHSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 ZINC000021328822 195294447 /nfs/dbraw/zinc/29/44/47/195294447.db2.gz ZNTIFRFHRBXQRP-ZWKOTPCHSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 ZINC000021328830 195294516 /nfs/dbraw/zinc/29/45/16/195294516.db2.gz ZNTIFRFHRBXQRP-QZTJIDSGSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 ZINC000021328830 195294519 /nfs/dbraw/zinc/29/45/19/195294519.db2.gz ZNTIFRFHRBXQRP-QZTJIDSGSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 ZINC000021328834 195294573 /nfs/dbraw/zinc/29/45/73/195294573.db2.gz ZNTIFRFHRBXQRP-MSOLQXFVSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@H]3CCCO3)c2)S1 ZINC000021328834 195294576 /nfs/dbraw/zinc/29/45/76/195294576.db2.gz ZNTIFRFHRBXQRP-MSOLQXFVSA-N 0 2 490.582 1.807 50 0 JDAALN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000036358612 519524478 /nfs/dbraw/zinc/52/44/78/519524478.db2.gz SFKFWWHNNYRRTM-UZLBHIALSA-N 0 2 462.572 1.693 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253167 519876708 /nfs/dbraw/zinc/87/67/08/519876708.db2.gz ASGXTSSRCXQJOR-UHFFFAOYSA-N 0 2 478.546 1.973 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000033253268 519876759 /nfs/dbraw/zinc/87/67/59/519876759.db2.gz HYNWIOZLJAINNH-UHFFFAOYSA-N 0 2 490.582 1.842 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259873 519876856 /nfs/dbraw/zinc/87/68/56/519876856.db2.gz BTUDOEMEOSYUQO-UHFFFAOYSA-N 0 2 490.582 1.842 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000033253168 519877003 /nfs/dbraw/zinc/87/70/03/519877003.db2.gz GKURIMQWILMGRK-UHFFFAOYSA-N 0 2 490.582 1.842 50 0 JDAALN COC(=O)c1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000013557459 521983143 /nfs/dbraw/zinc/98/31/43/521983143.db2.gz ZRMJIKUZPAYFKO-UHFFFAOYSA-N 0 2 486.531 1.389 50 0 JDAALN CN(Cc1n[nH]c(=O)[nH]1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000014889522 523544394 /nfs/dbraw/zinc/54/43/94/523544394.db2.gz NHFWPHUZEUPMQZ-VWLOTQADSA-N 0 2 459.506 1.973 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260884 523892367 /nfs/dbraw/zinc/89/23/67/523892367.db2.gz NGNHRYQFPIUMRA-UHFFFAOYSA-N 0 2 469.542 1.556 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2C)CC1 ZINC000033253295 523893701 /nfs/dbraw/zinc/89/37/01/523893701.db2.gz KOUSUUWERVWUNC-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)CC1 ZINC000045967758 523894418 /nfs/dbraw/zinc/89/44/18/523894418.db2.gz JHENAZLRXWYMKM-UHFFFAOYSA-N 0 2 460.556 1.512 50 0 JDAALN COc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)NC(C)C)CC2)cc1 ZINC000033253244 525076511 /nfs/dbraw/zinc/07/65/11/525076511.db2.gz LCUQTQZJXSJOFD-UHFFFAOYSA-N 0 2 490.582 1.841 50 0 JDAALN COc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253144 525082718 /nfs/dbraw/zinc/08/27/18/525082718.db2.gz UYUXIIHANNVBSO-UHFFFAOYSA-N 0 2 490.582 1.841 50 0 JDAALN Cc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)cc1C(=O)[O-] ZINC000033259989 525332989 /nfs/dbraw/zinc/33/29/89/525332989.db2.gz BLLTUYUJWVOFGY-UHFFFAOYSA-N 0 2 460.556 1.704 50 0 JDAALN COc1cccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)c1 ZINC000016213297 525842893 /nfs/dbraw/zinc/84/28/93/525842893.db2.gz NGZWQUSSLNPXQI-UHFFFAOYSA-N 0 2 462.553 1.918 50 0 JDAALN O=C([O-])c1cc(NC(=O)c2ccc(F)cc2)ccc1N1CC[NH+](CC(=O)N2CCOCC2)CC1 ZINC000033078791 526351631 /nfs/dbraw/zinc/35/16/31/526351631.db2.gz YEDCVVJIMPNRMT-UHFFFAOYSA-N 0 2 470.501 1.757 50 0 JDAALN CC1=C(C#N)C(=O)NC(=O)/C1=C\NN1C(=O)c2cccc3c(N4CCOCC4)ccc(c32)C1=O ZINC000001004277 553899152 /nfs/dbraw/zinc/89/91/52/553899152.db2.gz APKNDJQTGHLZFI-PDGQHHTCSA-N 0 2 457.446 1.157 50 0 JDAALN O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002457910 554222629 /nfs/dbraw/zinc/22/26/29/554222629.db2.gz QLMWETZGLMSJCZ-UHFFFAOYSA-N 0 2 478.533 1.727 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)C[C@H]2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008860740 554757062 /nfs/dbraw/zinc/75/70/62/554757062.db2.gz SJPDFJWAXOGFEX-IAGOWNOFSA-N 0 2 478.596 1.368 50 0 JDAALN CN(C(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008860740 554757064 /nfs/dbraw/zinc/75/70/64/554757064.db2.gz SJPDFJWAXOGFEX-IAGOWNOFSA-N 0 2 478.596 1.368 50 0 JDAALN 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50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590254 569621339 /nfs/dbraw/zinc/62/13/39/569621339.db2.gz BNWOGCXYISBJFX-UHFFFAOYSA-N 0 2 470.526 1.530 50 0 JDAALN COC(=O)/C=C\c1cc(OC)c(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000096134021 569736413 /nfs/dbraw/zinc/73/64/13/569736413.db2.gz IOPJPWKPAGCLPF-WTKPLQERSA-N 0 2 456.498 1.338 50 0 JDAALN COc1cc(C=C2OC(=S)NC2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000096911474 569743732 /nfs/dbraw/zinc/74/37/32/569743732.db2.gz DQATYKVNRHFGQP-CXUHLZMHSA-N 0 2 463.493 1.973 50 0 JDAALN O=c1[nH]c(=S)[nH]c(O)c1C(c1cccc(Br)c1)c1c(O)[nH]c(=S)[nH]c1=O ZINC000136982855 569864820 /nfs/dbraw/zinc/86/48/20/569864820.db2.gz BDYZGJCNOUWBAJ-ZETCQYMHSA-N 0 2 455.315 1.180 50 0 JDAALN CCOC(=O)C(=O)C(N=Nc1ccccc1C(=O)[O-])C(=O)N[NH+]=Cc1ccc(N(C)C)cc1 ZINC000252620172 570087157 /nfs/dbraw/zinc/08/71/57/570087157.db2.gz LYSDPEDTOBIEME-UHFFFAOYSA-N 0 2 453.455 1.501 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(OC)n1 ZINC000001769939 194135877 /nfs/dbraw/zinc/13/58/77/194135877.db2.gz ZVUJCELLZSTHHF-UHFFFAOYSA-N 0 2 497.489 1.529 50 0 JDAALN NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)c3sccc3[nH]c2=S)cc1 ZINC000002925432 194171402 /nfs/dbraw/zinc/17/14/02/194171402.db2.gz WUZUOQZHLVZVGO-UHFFFAOYSA-N 0 2 452.583 1.907 50 0 JDAALN CC(=O)N1CCN(c2nc3cc4c(cc3nc2NS(=O)(=O)c2ccccc2)OCCO4)CC1 ZINC000003446592 194327234 /nfs/dbraw/zinc/32/72/34/194327234.db2.gz KTOPYRZYHHGYEV-UHFFFAOYSA-N 0 2 469.523 1.870 50 0 JDAALN CC(=O)N1CCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012604525 195049509 /nfs/dbraw/zinc/04/95/09/195049509.db2.gz YOSVKFVIRLJMPU-UHFFFAOYSA-N 0 2 469.523 1.870 50 0 JDAALN NC(=O)[C@@H]1CCCN(c2nc3ccccc3nc2NS(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000012604725 195049780 /nfs/dbraw/zinc/04/97/80/195049780.db2.gz GQXWJJGNVXPDQP-CQSZACIVSA-N 0 2 469.523 1.904 50 0 JDAALN CCN(CC)C(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COC)ccc3n2)CC1 ZINC000033260727 520482836 /nfs/dbraw/zinc/48/28/36/520482836.db2.gz BMFMLBILWXMFPN-UHFFFAOYSA-N 0 2 457.531 1.508 50 0 JDAALN CCOC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2cc(OC)nc(OC)n2)cc1 ZINC000012289700 520619889 /nfs/dbraw/zinc/61/98/89/520619889.db2.gz MNIOOFONDDNCMI-UHFFFAOYSA-N 0 2 497.555 1.451 50 0 JDAALN CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1)C(F)(F)F ZINC000008681149 521350191 /nfs/dbraw/zinc/35/01/91/521350191.db2.gz CPGNENGHADMFMA-INIZCTEOSA-N 0 2 461.422 1.647 50 0 JDAALN CCc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)N(C)C)CC2)cc1C(=O)[O-] ZINC000033260001 521928856 /nfs/dbraw/zinc/92/88/56/521928856.db2.gz VRCASEQHNKYWIX-UHFFFAOYSA-N 0 2 474.583 1.958 50 0 JDAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1OC ZINC000013725747 522283706 /nfs/dbraw/zinc/28/37/06/522283706.db2.gz RJVXMYUNZLVREV-LBPRGKRZSA-N 0 2 468.509 1.595 50 0 JDAALN CC[C@H](Sc1nc(O)c(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012418460 522913841 /nfs/dbraw/zinc/91/38/41/522913841.db2.gz CHTOWYHZCSIUSK-HNNXBMFYSA-N 0 2 460.537 1.581 50 0 JDAALN CC[C@@H](Sc1nc(O)c(-c2ccccc2)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000012418463 523077666 /nfs/dbraw/zinc/07/76/66/523077666.db2.gz CHTOWYHZCSIUSK-OAHLLOKOSA-N 0 2 460.537 1.581 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260839 523892728 /nfs/dbraw/zinc/89/27/28/523892728.db2.gz DKHVWZBTCGFHSD-UHFFFAOYSA-N 0 2 455.515 1.166 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260768 523892813 /nfs/dbraw/zinc/89/28/13/523892813.db2.gz YMGSLQUQSLTRGL-UHFFFAOYSA-N 0 2 471.558 1.802 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260905 523894121 /nfs/dbraw/zinc/89/41/21/523894121.db2.gz FOFYFTIDLGYREP-UHFFFAOYSA-N 0 2 483.569 1.946 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259987 523894515 /nfs/dbraw/zinc/89/45/15/523894515.db2.gz MQMHQDBRIGLULD-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN NC(=[NH2+])NCCC[C@@H](NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)[O-] ZINC000001898781 554002040 /nfs/dbraw/zinc/00/20/40/554002040.db2.gz IGUYXYURIISSQA-OAHLLOKOSA-N 0 2 456.430 1.751 50 0 biogenic JDAALN CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F ZINC000013139091 555336117 /nfs/dbraw/zinc/33/61/17/555336117.db2.gz FTDLVWIMFRSWIY-MRXNPFEDSA-N 0 2 461.422 1.647 50 0 JDAALN O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)NC1=NN(c2ccccc2)CC1=O ZINC000013572585 555511258 /nfs/dbraw/zinc/51/12/58/555511258.db2.gz MGOPBYPYDMGZIY-CVEARBPZSA-N 0 2 481.603 1.805 50 0 JDAALN CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(C(=O)OC)cc1 ZINC000013692817 555587618 /nfs/dbraw/zinc/58/76/18/555587618.db2.gz ZDVJSOAEAHNPCZ-UHFFFAOYSA-N 0 2 468.509 1.739 50 0 JDAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013724374 555599722 /nfs/dbraw/zinc/59/97/22/555599722.db2.gz HZXYHOKTDMONTM-GFCCVEGCSA-N 0 2 470.525 1.826 50 0 JDAALN COc1ccc(OC)c(NS(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013724371 555599738 /nfs/dbraw/zinc/59/97/38/555599738.db2.gz HZXYHOKTDMONTM-LBPRGKRZSA-N 0 2 470.525 1.826 50 0 JDAALN COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)c1=O ZINC000020113036 555650576 /nfs/dbraw/zinc/65/05/76/555650576.db2.gz RGWCDFWGTFUZAV-HNNXBMFYSA-N 0 2 495.488 1.779 50 0 biogenic JDAALN COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)c1=O ZINC000020113036 555650578 /nfs/dbraw/zinc/65/05/78/555650578.db2.gz RGWCDFWGTFUZAV-HNNXBMFYSA-N 0 2 495.488 1.779 50 0 biogenic JDAALN CON(C)S(=O)(=O)c1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 ZINC000023144321 556022815 /nfs/dbraw/zinc/02/28/15/556022815.db2.gz QASNMAXLRYMTDH-UHFFFAOYSA-N 0 2 468.962 1.726 50 0 JDAALN CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2ccc3nc(NS(C)(=O)=O)sc3c2)CC1 ZINC000015861983 556034515 /nfs/dbraw/zinc/03/45/15/556034515.db2.gz RGRWRTYRHMEOGW-UHFFFAOYSA-N 0 2 489.645 1.905 50 0 JDAALN NC(=O)C1CCN(C(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000013016766 556208989 /nfs/dbraw/zinc/20/89/89/556208989.db2.gz NSCNSHZVIXUKRM-QGZVFWFLSA-N 0 2 457.556 1.447 50 0 JDAALN NC(=O)C1CCN(C(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)CC1 ZINC000013016766 556208994 /nfs/dbraw/zinc/20/89/94/556208994.db2.gz NSCNSHZVIXUKRM-QGZVFWFLSA-N 0 2 457.556 1.447 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000032946774 556562016 /nfs/dbraw/zinc/56/20/16/556562016.db2.gz ZBQOLDVULVLONR-UHFFFAOYSA-N 0 2 458.490 1.661 50 0 JDAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1ccc(F)cc1 ZINC000064589478 569621047 /nfs/dbraw/zinc/62/10/47/569621047.db2.gz GDUIQKPOTUFOAZ-UHFFFAOYSA-N 0 2 470.501 1.757 50 0 JDAALN COc1ccccc1C(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064590203 569621360 /nfs/dbraw/zinc/62/13/60/569621360.db2.gz OXXVLCVHYMOHBU-UHFFFAOYSA-N 0 2 482.537 1.627 50 0 JDAALN O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(F)c(Cl)c3)[nH]c2=O)CC1)N1CCCC1 ZINC000034768620 569658878 /nfs/dbraw/zinc/65/88/78/569658878.db2.gz UHXNRXJEIJGQNX-UHFFFAOYSA-N 0 2 476.940 1.736 50 0 JDAALN NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097397 569661234 /nfs/dbraw/zinc/66/12/34/569661234.db2.gz JERIADFRVQVISB-UHFFFAOYSA-N 0 2 483.553 1.482 50 0 JDAALN CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000036358615 569772205 /nfs/dbraw/zinc/77/22/05/569772205.db2.gz SFKFWWHNNYRRTM-OXJNMPFZSA-N 0 2 462.572 1.693 50 0 JDAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1O ZINC000101455676 569797955 /nfs/dbraw/zinc/79/79/55/569797955.db2.gz HFPFGUIBUAVXRO-KRWDZBQOSA-N 0 2 450.451 1.702 50 0 JDAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2C(C)=O)cc1O ZINC000101455676 569797956 /nfs/dbraw/zinc/79/79/56/569797956.db2.gz HFPFGUIBUAVXRO-KRWDZBQOSA-N 0 2 450.451 1.702 50 0 JDAALN COc1ccc(-n2c(O)c(C(c3ccncc3)c3c(=O)[nH]c(=O)n(-c4ccc(OC)cc4)c3O)c(=O)[nH]c2=O)cc1 ZINC000239402658 570051444 /nfs/dbraw/zinc/05/14/44/570051444.db2.gz QWUODEQDUJXXOL-KOUNCHBCSA-N 0 2 557.519 1.981 50 0 JDAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)ncn1 ZINC000001774967 194137922 /nfs/dbraw/zinc/13/79/22/194137922.db2.gz KLYBPRKEFMZQNY-UHFFFAOYSA-N 0 2 467.463 1.521 50 0 JDAALN O=C(C[C@H]1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688429 195087007 /nfs/dbraw/zinc/08/70/07/195087007.db2.gz CIEGEXUWSBQSEZ-LJQANCHMSA-N 0 2 493.593 1.861 50 0 JDAALN O=C(CC1SC(N2CCCC2)=NC1=O)Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688429 195087010 /nfs/dbraw/zinc/08/70/10/195087010.db2.gz CIEGEXUWSBQSEZ-LJQANCHMSA-N 0 2 493.593 1.861 50 0 JDAALN COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c2O)c1 ZINC000012658125 195078569 /nfs/dbraw/zinc/07/85/69/195078569.db2.gz BUZVDZNKAJCUCN-KRWDZBQOSA-N 0 2 456.407 1.526 50 0 biogenic JDAALN CN(C(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012805824 195141642 /nfs/dbraw/zinc/14/16/42/195141642.db2.gz PLZHBJYZHUFYES-ZWKOTPCHSA-N 0 2 492.623 1.758 50 0 JDAALN CN(C(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012805824 195141645 /nfs/dbraw/zinc/14/16/45/195141645.db2.gz PLZHBJYZHUFYES-ZWKOTPCHSA-N 0 2 492.623 1.758 50 0 JDAALN COCCNC(=O)C[NH+]1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(Br)cc32)CC1 ZINC000020716269 195205951 /nfs/dbraw/zinc/20/59/51/195205951.db2.gz SCHKVLXAKDKSMV-GOSISDBHSA-N 0 2 453.337 1.436 50 0 JDAALN O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CC[NH+](CC(=O)NC[C@H]2CCCO2)CC1 ZINC000020720691 195206728 /nfs/dbraw/zinc/20/67/28/195206728.db2.gz ZGEKNHFCSAVDLX-FOIQADDNSA-N 0 2 479.375 1.969 50 0 JDAALN Cc1c(C(=O)N2CCCCC2)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c(C)n1C ZINC000021154145 195284357 /nfs/dbraw/zinc/28/43/57/195284357.db2.gz NZQTYTPVFUYPSC-UHFFFAOYSA-N 0 2 454.574 1.716 50 0 JDAALN CCN(CC)C1=NC(=O)[C@H](CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 ZINC000021328826 195294476 /nfs/dbraw/zinc/29/44/76/195294476.db2.gz ZNTIFRFHRBXQRP-ROUUACIJSA-N 0 2 490.582 1.807 50 0 JDAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)S1 ZINC000021328826 195294479 /nfs/dbraw/zinc/29/44/79/195294479.db2.gz ZNTIFRFHRBXQRP-ROUUACIJSA-N 0 2 490.582 1.807 50 0 JDAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259864 519876682 /nfs/dbraw/zinc/87/66/82/519876682.db2.gz HUHLNXAVEYJNGY-UHFFFAOYSA-N 0 2 478.546 1.973 50 0 JDAALN CCOC(=O)[C@@H]1ON(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)C[C@@H]1C(=O)OCC ZINC000004328662 521143473 /nfs/dbraw/zinc/14/34/73/521143473.db2.gz WMTMXUWRLUWLAX-SCLBCKFNSA-N 0 2 450.419 1.721 50 0 JDAALN CCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)NCCCOC)CC3)cc(C(=O)[O-])c2c1 ZINC000033260745 521219480 /nfs/dbraw/zinc/21/94/80/521219480.db2.gz KKFCGBIOZBNTEK-UHFFFAOYSA-N 0 2 457.531 1.556 50 0 JDAALN CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F ZINC000006110631 521349351 /nfs/dbraw/zinc/34/93/51/521349351.db2.gz MJQPWOVXYQYSNY-KRWDZBQOSA-N 0 2 491.448 1.656 50 0 JDAALN CCS(=O)(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)NC(C)(C)C)CC3)cc(C(=O)[O-])c2c1 ZINC000033256344 521685666 /nfs/dbraw/zinc/68/56/66/521685666.db2.gz CWTXUUFBJXNKAD-UHFFFAOYSA-N 0 2 477.587 1.731 50 0 JDAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C ZINC000008782940 521899989 /nfs/dbraw/zinc/89/99/89/521899989.db2.gz CVGAINFJTLYTKX-UHFFFAOYSA-N 0 2 479.511 1.799 50 0 biogenic,in-vitro JDAALN COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)Nc2cccc(S(=O)(=O)N3CCCC3)c2)c1 ZINC000016124203 521983195 /nfs/dbraw/zinc/98/31/95/521983195.db2.gz PTBWONUVLLOTQY-UHFFFAOYSA-N 0 2 482.536 1.845 50 0 JDAALN COCC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260725 522786091 /nfs/dbraw/zinc/78/60/91/522786091.db2.gz WHDYMYFNAOGVRB-UHFFFAOYSA-N 0 2 455.515 1.262 50 0 JDAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253286 523324132 /nfs/dbraw/zinc/32/41/32/523324132.db2.gz JNRCXQIFNAYCIQ-UHFFFAOYSA-N 0 2 490.582 1.460 50 0 JDAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 ZINC000001204050 523351349 /nfs/dbraw/zinc/35/13/49/523351349.db2.gz HHYYBLLPAATIIQ-UHFFFAOYSA-N 0 2 474.514 1.952 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253202 523893715 /nfs/dbraw/zinc/89/37/15/523893715.db2.gz FMQRHCXSHKPWNB-UHFFFAOYSA-N 0 2 490.582 1.379 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253200 523894003 /nfs/dbraw/zinc/89/40/03/523894003.db2.gz PXLYZPZPBCFCHO-UHFFFAOYSA-N 0 2 494.545 1.209 50 0 JDAALN CN(C)C(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259969 523988084 /nfs/dbraw/zinc/98/80/84/523988084.db2.gz CCOYBAIKABMRCZ-UHFFFAOYSA-N 0 2 460.556 1.537 50 0 JDAALN CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)Nc2ccc(F)cc2)CC1 ZINC000033253300 525214821 /nfs/dbraw/zinc/21/48/21/525214821.db2.gz TURYUSYUKPADKP-UHFFFAOYSA-N 0 2 450.492 1.656 50 0 JDAALN CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000033259940 525221430 /nfs/dbraw/zinc/22/14/30/525221430.db2.gz HJNLBDRQAJHJDA-UHFFFAOYSA-N 0 2 450.492 1.656 50 0 JDAALN CS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253208 525222754 /nfs/dbraw/zinc/22/27/54/525222754.db2.gz YGWAXBZQONUVLR-UHFFFAOYSA-N 0 2 450.492 1.656 50 0 JDAALN Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078789 526221571 /nfs/dbraw/zinc/22/15/71/526221571.db2.gz BDMMFMQTSDJWJX-UHFFFAOYSA-N 0 2 466.538 1.926 50 0 JDAALN O=C([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000033253185 526354076 /nfs/dbraw/zinc/35/40/76/526354076.db2.gz UZBJLYUHXMVECO-UHFFFAOYSA-N 0 2 472.567 1.930 50 0 JDAALN Cn1c2ccc(S(=O)(=O)Nc3ccc(Cl)cn3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711255 527104968 /nfs/dbraw/zinc/10/49/68/527104968.db2.gz CHZBSLXWIBKPSA-UHFFFAOYSA-N 0 2 477.930 1.172 50 0 JDAALN COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2O)c1 ZINC000002144824 554065659 /nfs/dbraw/zinc/06/56/59/554065659.db2.gz BUZVDZNKAJCUCN-QGZVFWFLSA-N 0 2 456.407 1.526 50 0 biogenic JDAALN O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000002975326 554415319 /nfs/dbraw/zinc/41/53/19/554415319.db2.gz AOFGGTDOMCWXIY-UHFFFAOYSA-N 0 2 456.480 1.755 50 0 JDAALN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1cccs1)NCCN1C(=O)CSC1=O ZINC000008826144 554715390 /nfs/dbraw/zinc/71/53/90/554715390.db2.gz WUVMABSZYOJJNM-UHFFFAOYSA-N 0 2 483.549 1.517 50 0 JDAALN CC1=[NH+]N(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 ZINC000009060092 554878582 /nfs/dbraw/zinc/87/85/82/554878582.db2.gz PBUWCKHKDITNSA-UHFFFAOYSA-N 0 2 451.270 1.532 50 0 JDAALN CN(C)c1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000009309527 555084681 /nfs/dbraw/zinc/08/46/81/555084681.db2.gz LSFMBJYWIALZNN-UHFFFAOYSA-N 0 2 471.564 1.669 50 0 JDAALN CCOc1cc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O ZINC000009339704 555108356 /nfs/dbraw/zinc/10/83/56/555108356.db2.gz FHUZFBKVOAQAAE-UHFFFAOYSA-N 0 2 488.547 1.707 50 0 JDAALN C[C@H](C(=O)Nc1cc(=O)nc2[nH]c(CCc3ccccc3)nn21)N1C(=O)c2ccccc2C1=O ZINC000009510782 555300229 /nfs/dbraw/zinc/30/02/29/555300229.db2.gz RHEDHATWKCTBTA-CQSZACIVSA-N 0 2 456.462 1.826 50 0 JDAALN Cc1cccc(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)n1 ZINC000013357626 555384667 /nfs/dbraw/zinc/38/46/67/555384667.db2.gz LUEZFHDDYRPRPN-UHFFFAOYSA-N 0 2 485.566 1.607 50 0 JDAALN COC(=O)c1ccccc1NS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC ZINC000013690976 555585126 /nfs/dbraw/zinc/58/51/26/555585126.db2.gz ZULMHODCZLFLAZ-UHFFFAOYSA-N 0 2 482.536 1.985 50 0 JDAALN COc1ccc(NS(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013692860 555587673 /nfs/dbraw/zinc/58/76/73/555587673.db2.gz NMEJGNSPLIJVJH-GFCCVEGCSA-N 0 2 470.525 1.826 50 0 JDAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c(OC)c1 ZINC000013765275 555612875 /nfs/dbraw/zinc/61/28/75/555612875.db2.gz NOPQUUQMPZJRHG-UHFFFAOYSA-N 0 2 488.547 1.620 50 0 JDAALN COc1c2c(cc3c1[C@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])[N@H+](C)CC3)OCO2 ZINC000020113068 555650547 /nfs/dbraw/zinc/65/05/47/555650547.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])[N@@H+](C)CC3)OCO2 ZINC000020113068 555650552 /nfs/dbraw/zinc/65/05/52/555650552.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)[N@H+](C)CC3)OCO2 ZINC000020113068 555650554 /nfs/dbraw/zinc/65/05/54/555650554.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020113068 555650558 /nfs/dbraw/zinc/65/05/58/555650558.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N 0 2 479.489 1.830 50 0 biogenic JDAALN NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000010274535 555670359 /nfs/dbraw/zinc/67/03/59/555670359.db2.gz UNQIYIDIVUPDFI-UHFFFAOYSA-N 0 2 490.563 1.574 50 0 JDAALN COc1ccc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)c1 ZINC000011858348 555838206 /nfs/dbraw/zinc/83/82/06/555838206.db2.gz DLYLQDHUEJEMOG-UHFFFAOYSA-N 0 2 456.498 1.580 50 0 JDAALN COc1cc([C@H]2CC(c3c(O)n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC(C)=O ZINC000015834832 556019979 /nfs/dbraw/zinc/01/99/79/556019979.db2.gz NWNZESUTYGVLDJ-CQSZACIVSA-N 0 2 476.511 1.799 50 0 JDAALN O=C(CCn1[nH]c(=O)ccc1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012548425 556026170 /nfs/dbraw/zinc/02/61/70/556026170.db2.gz RVERIMPTCWDPCL-UHFFFAOYSA-N 0 2 486.506 1.528 50 0 JDAALN NS(=O)(=O)c1ccc(CNC(=O)CCc2csc(NS(=O)(=O)c3ccccc3)n2)cc1 ZINC000016848372 556169800 /nfs/dbraw/zinc/16/98/00/556169800.db2.gz ZJKPVDFUDGSJLE-UHFFFAOYSA-N 0 2 480.593 1.840 50 0 JDAALN COc1ccc(OC)c(NS(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031772990 556403467 /nfs/dbraw/zinc/40/34/67/556403467.db2.gz LUEMNNRDWFOSKR-MRXNPFEDSA-N 0 2 475.566 1.465 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2C)CC1 ZINC000032946888 556562239 /nfs/dbraw/zinc/56/22/39/556562239.db2.gz AYCBRZVHQVJFLK-UHFFFAOYSA-N 0 2 454.527 1.830 50 0 JDAALN CCOc1ccc(-c2nc(S[C@H](C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000008598899 562945249 /nfs/dbraw/zinc/94/52/49/562945249.db2.gz PAOXMTZBNNARKQ-MRXNPFEDSA-N 0 2 471.539 1.231 50 0 JDAALN CCOc1ccc(-c2nc(SC(C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000008598899 562945250 /nfs/dbraw/zinc/94/52/50/562945250.db2.gz PAOXMTZBNNARKQ-MRXNPFEDSA-N 0 2 471.539 1.231 50 0 JDAALN CCOc1ccc(-c2nc(S[C@@H](C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000008598897 562945266 /nfs/dbraw/zinc/94/52/66/562945266.db2.gz PAOXMTZBNNARKQ-INIZCTEOSA-N 0 2 471.539 1.231 50 0 JDAALN CCOc1ccc(-c2nc(SC(C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1 ZINC000008598897 562945268 /nfs/dbraw/zinc/94/52/68/562945268.db2.gz PAOXMTZBNNARKQ-INIZCTEOSA-N 0 2 471.539 1.231 50 0 JDAALN CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2ccncn2)cc1)C(F)(F)F ZINC000008681150 562951184 /nfs/dbraw/zinc/95/11/84/562951184.db2.gz CPGNENGHADMFMA-MRXNPFEDSA-N 0 2 461.422 1.647 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033006916 569614993 /nfs/dbraw/zinc/61/49/93/569614993.db2.gz RCUOLQJQXVWIPD-UHFFFAOYSA-N 0 2 476.555 1.070 50 0 JDAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3OC)c(C(=O)[O-])c2)CC1 ZINC000064590201 569621354 /nfs/dbraw/zinc/62/13/54/569621354.db2.gz VLQNTFNSGWSVHL-UHFFFAOYSA-N 0 2 470.526 1.530 50 0 JDAALN Cn1nc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)CC2)ccc1=O ZINC000090592482 569720979 /nfs/dbraw/zinc/72/09/79/569720979.db2.gz BEHXYNQLCWHULA-UHFFFAOYSA-N 0 2 474.568 1.893 50 0 JDAALN COc1cc2c(cc1OC)[C@H](c1c(O)[nH]c(=O)n(Cc3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000100758935 569769136 /nfs/dbraw/zinc/76/91/36/569769136.db2.gz KDXUQNKGABCJBX-OAQYLSRUSA-N 0 2 451.479 1.802 50 0 biogenic JDAALN COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1O)N(C(C)=O)CC2 ZINC000100758935 569769137 /nfs/dbraw/zinc/76/91/37/569769137.db2.gz KDXUQNKGABCJBX-OAQYLSRUSA-N 0 2 451.479 1.802 50 0 biogenic JDAALN CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[NH+]3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356929 569771878 /nfs/dbraw/zinc/77/18/78/569771878.db2.gz MNPJRIQRWFNRQC-OXJNMPFZSA-N 0 2 462.572 1.693 50 0 JDAALN CCCCn1c(=O)[nH]c(O)c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101455732 569797972 /nfs/dbraw/zinc/79/79/72/569797972.db2.gz DOURZLFFUICTHD-OAHLLOKOSA-N 0 2 460.487 1.766 50 0 JDAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1O ZINC000101455732 569797973 /nfs/dbraw/zinc/79/79/73/569797973.db2.gz DOURZLFFUICTHD-OAHLLOKOSA-N 0 2 460.487 1.766 50 0 JDAALN COc1ccccc1-n1c(O)c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101762789 569803694 /nfs/dbraw/zinc/80/36/94/569803694.db2.gz USHLHJMQIJCTJT-ZDUSSCGKSA-N 0 2 468.466 1.705 50 0 JDAALN O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(F)c(F)c3)[nH]c2=O)CC1)N1CCCC1 ZINC000040426218 569827951 /nfs/dbraw/zinc/82/79/51/569827951.db2.gz IYCNLUOKSVSKNT-UHFFFAOYSA-N 0 2 460.485 1.222 50 0 JDAALN Cc1c(C)[n+]([O-])c([C@@H](c2cnn(C)c2)c2c(O)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587485 570172132 /nfs/dbraw/zinc/17/21/32/570172132.db2.gz HKOGLFXTEPYQSN-SFHVURJKSA-N 0 2 450.499 1.319 50 0 JDAALN