smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)n(CC(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)n1 ZINC000002731545 194165245 /nfs/dbraw/zinc/16/52/45/194165245.db2.gz WAKDDRMSVXHWSO-BBRMVZONSA-N -1 0 480.597 1.191 50 0 JDAARM O=C([O-])[C@@H](CCCCNS(=O)(=O)c1ccc(F)cc1)NS(=O)(=O)c1ccc(F)cc1 ZINC000003278174 194261024 /nfs/dbraw/zinc/26/10/24/194261024.db2.gz WCQZXULHSJMWNH-QGZVFWFLSA-N -1 0 462.496 1.845 50 0 JDAARM NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2c(F)cc(F)cc2Br)cc1 ZINC000003331802 194285913 /nfs/dbraw/zinc/28/59/13/194285913.db2.gz XVGAKTDKYIHJLP-UHFFFAOYSA-N -1 0 455.302 1.896 50 0 JDAARM Cc1cc(NC(=O)COC(=O)C[N-]S(=O)(=O)c2c(F)cc(F)cc2Br)no1 ZINC000003376459 194307733 /nfs/dbraw/zinc/30/77/33/194307733.db2.gz ODNPESRQNHXSIF-UHFFFAOYSA-N -1 0 468.232 1.484 50 0 JDAARM CC(=O)Nc1c(O)nc(SCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[n-]c1=O ZINC000003659174 194354462 /nfs/dbraw/zinc/35/44/62/194354462.db2.gz YFSXTYIPKFBNCW-UHFFFAOYSA-N -1 0 470.351 1.913 50 0 JDAARM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H]2CO[P@](=O)([O-])O[C@@H]2[C@@H]1OC(=O)CCC ZINC000003871789 194365512 /nfs/dbraw/zinc/36/55/12/194365512.db2.gz CJGYSWNGNKCJSB-INKHSBHDSA-N -1 0 469.391 1.690 50 0 JDAARM C[NH+](CCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O)CCCN1C(=O)c2ccc(C(=O)[O-])cc2C1=O ZINC000003668307 194357353 /nfs/dbraw/zinc/35/73/53/194357353.db2.gz BWOGWCJEFDSTJF-UHFFFAOYSA-N -1 0 493.472 1.687 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC2)cc1 ZINC000009334763 194695740 /nfs/dbraw/zinc/69/57/40/194695740.db2.gz WULNRBIYOHXYSP-LPHOPBHVSA-N -1 0 467.588 1.516 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(C)c(Br)c3)[C@@H]2SC1 ZINC000009431571 194776689 /nfs/dbraw/zinc/77/66/89/194776689.db2.gz PUCMYBMTUFAQTM-DYVFJYSZSA-N -1 0 469.313 1.673 50 0 JDAARM CCOC(=O)N1CCN(C(=O)CSc2nc(N)c(NC(=O)c3cccs3)c(=O)[n-]2)CC1 ZINC000009599473 194800226 /nfs/dbraw/zinc/80/02/26/194800226.db2.gz VVVGMOQKQJCMGY-UHFFFAOYSA-N -1 0 466.545 1.059 50 0 JDAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000009675707 194881787 /nfs/dbraw/zinc/88/17/87/194881787.db2.gz HPBOGEUOANLHDI-UXHICEINSA-N -1 0 481.465 1.812 50 0 JDAARM NC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000012604728 195049786 /nfs/dbraw/zinc/04/97/86/195049786.db2.gz GQXWJJGNVXPDQP-AWEZNQCLSA-N -1 0 469.523 1.904 50 0 JDAARM NC(=O)C1CCN(c2nc3ccccc3nc2[N-]S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012630482 195062681 /nfs/dbraw/zinc/06/26/81/195062681.db2.gz NAYVCAJYZYEGDT-UHFFFAOYSA-N -1 0 469.523 1.904 50 0 JDAARM O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 ZINC000012660546 195080277 /nfs/dbraw/zinc/08/02/77/195080277.db2.gz BAUFIASSRJGSBQ-LJQANCHMSA-N -1 0 452.467 1.322 50 0 biogenic JDAARM NS(=O)(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000012856576 195157763 /nfs/dbraw/zinc/15/77/63/195157763.db2.gz SLBQJSFAWWDJDL-UHFFFAOYSA-N -1 0 461.315 1.546 50 0 JDAARM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2C[C@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867070 195161953 /nfs/dbraw/zinc/16/19/53/195161953.db2.gz MZWCHXAPOWUCGY-AABGKKOBSA-N -1 0 489.569 1.407 50 0 biogenic JDAARM COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](C(=O)[O-])C(C)C)C(=O)[C@]31C ZINC000012873317 195164624 /nfs/dbraw/zinc/16/46/24/195164624.db2.gz OQTAMHKNOCDEJY-OXHXPWTGSA-N -1 0 456.499 1.826 50 0 biogenic JDAARM CC(C)C[C@@H](C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012876713 195166660 /nfs/dbraw/zinc/16/66/60/195166660.db2.gz FRPIPAYRUDMHAV-KAPFNFATSA-N -1 0 470.526 1.568 50 0 biogenic JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C)c(Cl)c3C)[C@@H]2SC1 ZINC000020614013 195186209 /nfs/dbraw/zinc/18/62/09/195186209.db2.gz QBYLKYAIZJNCJE-JEIZZZKLSA-N -1 0 456.908 1.016 50 0 JDAARM CCN(CC)S(=O)(=O)c1ccc(=NNS(=O)(=O)c2ccc(OCC(=O)[O-])c(C)c2)[nH]c1 ZINC000058006867 195361900 /nfs/dbraw/zinc/36/19/00/195361900.db2.gz VCVKTXLCSDOSPA-UHFFFAOYSA-N -1 0 472.545 1.189 50 0 JDAARM O=C1OCCN1c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000058160189 195368422 /nfs/dbraw/zinc/36/84/22/195368422.db2.gz HZPUTAHMOULLHS-UHFFFAOYSA-N -1 0 467.525 1.465 50 0 JDAARM CC(C)(C)OC(=O)N1CCN(C(=O)CCC(=O)N[C@H](CC(=O)[O-])c2ccc3c(c2)OCO3)CC1 ZINC000006075199 518808590 /nfs/dbraw/zinc/80/85/90/518808590.db2.gz LPRLZLOXKRBFHM-MRXNPFEDSA-N -1 0 477.514 1.907 50 0 JDAARM CC(C)N(C(C)C)S(=O)(=O)c1ccc(=NNS(=O)(=O)c2cc(C(=O)[O-])cs2)[nH]c1 ZINC000012513858 519583001 /nfs/dbraw/zinc/58/30/01/519583001.db2.gz HBTDLUYQYWQOCR-UHFFFAOYSA-N -1 0 462.575 1.954 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253243 519707140 /nfs/dbraw/zinc/70/71/40/519707140.db2.gz QIFIRCVZJFMHMX-UHFFFAOYSA-N -1 0 478.546 1.971 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)[C@H]2SC1 ZINC000016193276 519755429 /nfs/dbraw/zinc/75/54/29/519755429.db2.gz KOCYJYPTGFNBKN-RMLUDKJBSA-N -1 0 482.824 1.008 50 0 JDAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259881 519877034 /nfs/dbraw/zinc/87/70/34/519877034.db2.gz OYLGYFVDAYEWNG-UHFFFAOYSA-N -1 0 460.556 1.834 50 0 JDAARM CCCC(=O)Nc1ccc2nc(N3CCN(CC(=O)NCCOC)CC3)cc(C(=O)[O-])c2c1 ZINC000033260620 519878763 /nfs/dbraw/zinc/87/87/63/519878763.db2.gz DUKJGYJMCNNXGE-UHFFFAOYSA-N -1 0 457.531 1.556 50 0 JDAARM CCCCNc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 ZINC000048310194 520697825 /nfs/dbraw/zinc/69/78/25/520697825.db2.gz FXSRQLKUWOVAPI-UHFFFAOYSA-N -1 0 476.602 1.255 50 0 JDAARM CCOC(=O)CC[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)OCC ZINC000005125123 520713562 /nfs/dbraw/zinc/71/35/62/520713562.db2.gz FPVDDVMEQPLKBI-SJORKVTESA-N -1 0 466.487 1.537 50 0 JDAARM CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)[O-])CC1 ZINC000008619724 521860973 /nfs/dbraw/zinc/86/09/73/521860973.db2.gz UEJAQANSSCFOGH-HNAYVOBHSA-N -1 0 453.561 1.127 50 0 JDAARM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)cc1 ZINC000014870436 521988498 /nfs/dbraw/zinc/98/84/98/521988498.db2.gz TVCPJRVAUMNUFL-HNNXBMFYSA-N -1 0 467.569 1.647 50 0 JDAARM COc1cc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(CCO)CC2)cc(OC)c1OC ZINC000022784323 522951711 /nfs/dbraw/zinc/95/17/11/522951711.db2.gz XFDGOVNFLNBXDA-QGZVFWFLSA-N -1 0 463.560 1.530 50 0 JDAARM COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078794 523751873 /nfs/dbraw/zinc/75/18/73/523751873.db2.gz OJRWWXDWVPOLDE-UHFFFAOYSA-N -1 0 482.537 1.627 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253296 523893887 /nfs/dbraw/zinc/89/38/87/523893887.db2.gz WIZMTFGJKIVXTI-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033078779 523894237 /nfs/dbraw/zinc/89/42/37/523894237.db2.gz NRRIGGHOLKORSD-UHFFFAOYSA-N -1 0 458.490 1.661 50 0 JDAARM COc1ccc(N2C[C@@H](NC(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2=O)cc1OC ZINC000016047672 524444433 /nfs/dbraw/zinc/44/44/33/524444433.db2.gz ZNFWZYFLDOYWBF-HNNXBMFYSA-N -1 0 476.511 1.456 50 0 JDAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)c1 ZINC000033115491 524878430 /nfs/dbraw/zinc/87/84/30/524878430.db2.gz RMNPEDGZMLVQCG-UHFFFAOYSA-N -1 0 489.594 1.985 50 0 JDAARM Cc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000016146813 525494104 /nfs/dbraw/zinc/49/41/04/525494104.db2.gz UQMWHAVIIRZPEL-UHFFFAOYSA-N -1 0 487.625 1.831 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)NCC(=O)[O-])CC2)cc1 ZINC000008918479 525582377 /nfs/dbraw/zinc/58/23/77/525582377.db2.gz QTMISOCPEJDVSC-SFHVURJKSA-N -1 0 453.561 1.127 50 0 biogenic JDAARM O=C([O-])c1cc(NC(=O)c2ccccc2)ccc1N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000033078793 526351330 /nfs/dbraw/zinc/35/13/30/526351330.db2.gz DDZCHQLAMWABRU-UHFFFAOYSA-N -1 0 452.511 1.618 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cnn(C)c4C)[C@H]3SC2)s1 ZINC000002739426 526382359 /nfs/dbraw/zinc/38/23/59/526382359.db2.gz LTEUZDWXOZBEIG-XHDPSFHLSA-N -1 0 466.570 1.033 50 0 JDAARM NC(=[NH2+])NCCC[C@@H](NC(=O)c1oc2cc([O-])ccc2c(=O)c1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000022589127 526817976 /nfs/dbraw/zinc/81/79/76/526817976.db2.gz BRZHNKBKRRMYHY-OAHLLOKOSA-N -1 0 496.476 1.383 50 0 JDAARM O=C(CSc1nc2[nH]cnc2c(=O)[nH]1)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000033027579 527057493 /nfs/dbraw/zinc/05/74/93/527057493.db2.gz QCGYDXFBABBGFD-UHFFFAOYSA-N -1 0 463.526 1.634 50 0 JDAARM Cn1c(SCC(=O)NC(C(=O)[O-])(c2ccccc2)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000002421025 527080628 /nfs/dbraw/zinc/08/06/28/527080628.db2.gz MKRSKQKSWWHHRN-UHFFFAOYSA-N -1 0 493.545 1.207 50 0 JDAARM O=C([O-])/C=C\c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000033397388 527549817 /nfs/dbraw/zinc/54/98/17/527549817.db2.gz DYXPRYNAQXFCPC-BAQGIRSFSA-N -1 0 494.547 1.251 50 0 JDAARM COC(=O)c1ccccc1-n1c(=O)c2[n-][nH]n(CC(=O)N3CCN(c4ccccc4)CC3)c=2c1=O ZINC000102829407 536818491 /nfs/dbraw/zinc/81/84/91/536818491.db2.gz MOXBGFFHDOPNOS-RTWAWAEBSA-N -1 0 476.493 1.115 50 0 JDAARM C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000002077913 554025058 /nfs/dbraw/zinc/02/50/58/554025058.db2.gz APGDTXUMTIZLCJ-JLUDLBFQSA-N -1 0 460.523 1.973 50 0 JDAARM CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)[N-]C(=O)NC2=O)[C@H]2c3ccccc3C=NN21 ZINC000002218338 554099248 /nfs/dbraw/zinc/09/92/48/554099248.db2.gz WVIZHSKMPAOOCS-IXDOHACOSA-N -1 0 450.451 1.830 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(F)cc4)CC3)nc21 ZINC000002316503 554146158 /nfs/dbraw/zinc/14/61/58/554146158.db2.gz ASRQIFPKWHWJJZ-UHFFFAOYSA-N -1 0 484.513 1.486 50 0 JDAARM Cn1c([O-])c([C@@H]2c3cc(Cl)cc(Cl)c3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000002322817 554147815 /nfs/dbraw/zinc/14/78/15/554147815.db2.gz LKVPLARICXRWIO-JTQLQIEISA-N -1 0 467.265 1.295 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4C)CC3)nc21 ZINC000002356333 554164009 /nfs/dbraw/zinc/16/40/09/554164009.db2.gz CCCOQYBJYSIHLA-UHFFFAOYSA-N -1 0 480.550 1.655 50 0 JDAARM CCOC(=O)c1cnc(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)nc1N ZINC000002400831 554185792 /nfs/dbraw/zinc/18/57/92/554185792.db2.gz AGBSKBMKCOXKOJ-UHFFFAOYSA-N -1 0 489.539 1.557 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cnn(C)c4C)[C@@H]3SC2)s1 ZINC000002739428 554321011 /nfs/dbraw/zinc/32/10/11/554321011.db2.gz LTEUZDWXOZBEIG-NHYWBVRUSA-N -1 0 466.570 1.033 50 0 JDAARM Cn1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)n2C[C@H]2CCCO2)n1 ZINC000002781914 554342455 /nfs/dbraw/zinc/34/24/55/554342455.db2.gz KVBFLEASTBHZIS-NVXWUHKLSA-N -1 0 482.522 1.980 50 0 JDAARM Cc1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)n(C)n1 ZINC000002782755 554342562 /nfs/dbraw/zinc/34/25/62/554342562.db2.gz FMFBTRUGXDXQGH-NHYWBVRUSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(C)nn(C)c4C)[C@@H]3SC2)s1 ZINC000002782828 554342818 /nfs/dbraw/zinc/34/28/18/554342818.db2.gz JCJSGYYIOAZHCK-WBMJQRKESA-N -1 0 480.597 1.341 50 0 JDAARM 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 554365959 /nfs/dbraw/zinc/36/59/59/554365959.db2.gz GPNZQJDAYNOQGY-CQSZACIVSA-N -1 0 483.015 1.867 50 0 JDAARM NS(=O)(=O)c1ccc(NC(=S)N[N-]S(=O)(=O)c2ccc(Br)cc2)cc1 ZINC000002853855 554381873 /nfs/dbraw/zinc/38/18/73/554381873.db2.gz VFMVVLQJTYUFFZ-UHFFFAOYSA-N -1 0 465.376 1.276 50 0 JDAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@H]2CCCO2)c3=O)cc1 ZINC000002970878 554414018 /nfs/dbraw/zinc/41/40/18/554414018.db2.gz CLTMHKHTLZMCPM-MRXNPFEDSA-N -1 0 488.591 1.858 50 0 JDAARM O=C(CCCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(c2ncccn2)CC1 ZINC000002975285 554415323 /nfs/dbraw/zinc/41/53/23/554415323.db2.gz NBKXNQXSPSYIFA-UHFFFAOYSA-N -1 0 454.512 1.707 50 0 JDAARM COc1ccccc1-n1c(CNC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)n[n-]c1=S ZINC000006492498 554546372 /nfs/dbraw/zinc/54/63/72/554546372.db2.gz JVOVZXJTBXHHHD-UHFFFAOYSA-N -1 0 489.579 1.889 50 0 JDAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000008790925 554683970 /nfs/dbraw/zinc/68/39/70/554683970.db2.gz SPAIHKGGLOXHPM-NDXORKPFSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000008790955 554684223 /nfs/dbraw/zinc/68/42/23/554684223.db2.gz DZQKKUFHQVZFLY-XPGWFJOJSA-N -1 0 480.521 1.204 50 0 biogenic JDAARM CSCC[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@H]2CSCN2)CC1)C(=O)[O-] ZINC000008791482 554684645 /nfs/dbraw/zinc/68/46/45/554684645.db2.gz NOUNIQSXKGZZBY-DLBZAZTESA-N -1 0 451.614 1.532 50 0 biogenic JDAARM Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCC(=O)N[C@@H](C)C(=O)[O-])c12)OC(C)(C)CC3 ZINC000008876440 554771687 /nfs/dbraw/zinc/77/16/87/554771687.db2.gz ISZUWKYAFKGDBK-ZDUSSCGKSA-N -1 0 460.483 1.679 50 0 biogenic JDAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)[O-])CC2)cc1 ZINC000008918249 554814616 /nfs/dbraw/zinc/81/46/16/554814616.db2.gz JNGJXNRLSLWWMG-LPHOPBHVSA-N -1 0 467.588 1.516 50 0 biogenic JDAARM CSC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009013424 554864989 /nfs/dbraw/zinc/86/49/89/554864989.db2.gz JBOJTAPDQOZEQD-JVPBZIDWSA-N -1 0 498.561 1.323 50 0 biogenic JDAARM CC(C)C[C@@H](NC(=O)[C@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)[O-] ZINC000009033611 554867951 /nfs/dbraw/zinc/86/79/51/554867951.db2.gz ZZHGKGQIPZGFLE-WPGJVQKYSA-N -1 0 486.562 1.139 50 0 biogenic JDAARM C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000009083359 554888544 /nfs/dbraw/zinc/88/85/44/554888544.db2.gz OWDFPIKMBOPSSI-SPLOXXLWSA-N -1 0 472.527 1.921 50 0 JDAARM CN(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C1=NS(=O)(=O)c2ccccc21 ZINC000009319877 555094669 /nfs/dbraw/zinc/09/46/69/555094669.db2.gz GIPCMTCCVLXMQE-UHFFFAOYSA-N -1 0 491.576 1.963 50 0 JDAARM O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O ZINC000009329585 555100317 /nfs/dbraw/zinc/10/03/17/555100317.db2.gz GNKAGZAEWFXPAB-VXKWHMMOSA-N -1 0 473.485 1.991 50 0 biogenic JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@H]2SC1 ZINC000009431446 555200173 /nfs/dbraw/zinc/20/01/73/555200173.db2.gz UCPQCABXXSZFAV-RHSMWYFYSA-N -1 0 488.444 1.081 50 0 JDAARM CCOc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)cc1 ZINC000009438556 555208193 /nfs/dbraw/zinc/20/81/93/555208193.db2.gz FXALXDNEDHGYOR-UHFFFAOYSA-N -1 0 456.542 1.916 50 0 JDAARM CCc1ccc(C(=O)COC(=O)C[N-]S(=O)(=O)c2sc(C(=O)OC)c(C)c2C(=O)OC)cc1 ZINC000009490883 555267089 /nfs/dbraw/zinc/26/70/89/555267089.db2.gz YEMJRBGLXDEGGH-UHFFFAOYSA-N -1 0 497.547 1.897 50 0 JDAARM COc1cc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C(C)=O)CC3)ccc2OC)cc(OC)c1 ZINC000009540514 555333405 /nfs/dbraw/zinc/33/34/05/555333405.db2.gz VXPSMJGNEPCVNL-UHFFFAOYSA-N -1 0 477.539 1.818 50 0 JDAARM CCOc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000013357602 555384356 /nfs/dbraw/zinc/38/43/56/555384356.db2.gz PXDICMXYZUKDDR-UHFFFAOYSA-N -1 0 486.550 1.522 50 0 JDAARM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)nc1 ZINC000013357623 555384625 /nfs/dbraw/zinc/38/46/25/555384625.db2.gz PUQBFVUZDKZJQZ-UHFFFAOYSA-N -1 0 485.566 1.607 50 0 JDAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1OC ZINC000009675765 555400376 /nfs/dbraw/zinc/40/03/76/555400376.db2.gz JXGSUDBNKZZBPJ-UXHICEINSA-N -1 0 469.454 1.653 50 0 JDAARM CCOC(=O)C(Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[n-]1)C(=O)OCC ZINC000009599498 555419590 /nfs/dbraw/zinc/41/95/90/555419590.db2.gz OXFCUXLACJLIQG-UHFFFAOYSA-N -1 0 480.499 1.209 50 0 JDAARM O=C(c1ccco1)N1CCN(S(=O)(=O)c2ccc(-n3[n-]c(=O)c4ccccc4c3=O)cc2)CC1 ZINC000009606234 555432556 /nfs/dbraw/zinc/43/25/56/555432556.db2.gz AVQKOOAMUPNMED-UHFFFAOYSA-N -1 0 480.502 1.419 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1C ZINC000013690106 555583817 /nfs/dbraw/zinc/58/38/17/555583817.db2.gz QUQCNWOVQYLEIG-ZDUSSCGKSA-N -1 0 452.510 1.895 50 0 JDAARM COC(=O)c1cccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013690498 555584480 /nfs/dbraw/zinc/58/44/80/555584480.db2.gz PWVMKNDLJVDTCF-LBPRGKRZSA-N -1 0 468.509 1.595 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000013690931 555585153 /nfs/dbraw/zinc/58/51/53/555585153.db2.gz IKPHYLPQDWXBCD-UHFFFAOYSA-N -1 0 468.509 1.724 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(C(=O)OC)c1 ZINC000013723090 555598437 /nfs/dbraw/zinc/59/84/37/555598437.db2.gz ABHHDWZHIHTNMJ-UHFFFAOYSA-N -1 0 468.509 1.739 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1OC ZINC000013725751 555600214 /nfs/dbraw/zinc/60/02/14/555600214.db2.gz RJVXMYUNZLVREV-GFCCVEGCSA-N -1 0 468.509 1.595 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1 ZINC000013727515 555601189 /nfs/dbraw/zinc/60/11/89/555601189.db2.gz VBMOOCZKFBDERO-UHFFFAOYSA-N -1 0 452.510 1.977 50 0 JDAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)cc1 ZINC000013729626 555602567 /nfs/dbraw/zinc/60/25/67/555602567.db2.gz SBKGEYVOHBIVBY-UHFFFAOYSA-N -1 0 482.536 1.985 50 0 JDAARM O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000010188058 555644448 /nfs/dbraw/zinc/64/44/48/555644448.db2.gz FELWTECHGXQAFG-UHFFFAOYSA-N -1 0 487.519 1.451 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O ZINC000020113037 555650667 /nfs/dbraw/zinc/65/06/67/555650667.db2.gz RGWCDFWGTFUZAV-OAHLLOKOSA-N -1 0 495.488 1.779 50 0 biogenic JDAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccccc3F)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020135358 555660096 /nfs/dbraw/zinc/66/00/96/555660096.db2.gz VIQCVPIHWWKKMN-YJBOKZPZSA-N -1 0 497.508 1.922 50 0 JDAARM Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000010342298 555693836 /nfs/dbraw/zinc/69/38/36/555693836.db2.gz RENOAIPKZPNOML-UHFFFAOYSA-N -1 0 475.552 1.893 50 0 JDAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NC3CC3)c2)cc1 ZINC000010518283 555722448 /nfs/dbraw/zinc/72/24/48/555722448.db2.gz MUYLCVJGGNDPIB-UHFFFAOYSA-N -1 0 487.625 1.959 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1c(C)cc(N2C(=O)CCS2(=O)=O)cc1C ZINC000011858156 555837356 /nfs/dbraw/zinc/83/73/56/555837356.db2.gz SFDHOXFFPKWVOI-UHFFFAOYSA-N -1 0 452.510 1.957 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011858358 555838122 /nfs/dbraw/zinc/83/81/22/555838122.db2.gz KLYGBVBNGITHFN-UHFFFAOYSA-N -1 0 454.482 1.349 50 0 JDAARM O=C(CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000011866878 555842792 /nfs/dbraw/zinc/84/27/92/555842792.db2.gz KGPCJMLPJOTTBS-NRFANRHFSA-N -1 0 478.501 1.979 50 0 JDAARM Cn1nc(C(F)(F)F)c(Br)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)[O-] ZINC000020602368 555843427 /nfs/dbraw/zinc/84/34/27/555843427.db2.gz SPJHKWPYVKGUCN-ZDRUMUKXSA-N -1 0 471.255 1.447 50 0 JDAARM COc1ccc(-n2nnnc2C2(N3C[C@@]45C=C[C@@H](O4)[C@@H](C(=O)[O-])[C@@H]5C3=O)CCCCC2)cc1 ZINC000015080990 555872700 /nfs/dbraw/zinc/87/27/00/555872700.db2.gz DJVBNMPYSWDCFZ-YTSMVRMISA-N -1 0 451.483 1.697 50 0 JDAARM NC(=O)c1ccc(-n2nnnc2SCC(=O)NC(C(=O)[O-])(c2ccccc2)c2ccccc2)cc1 ZINC000015319517 555897267 /nfs/dbraw/zinc/89/72/67/555897267.db2.gz UNPVNHMNILASNX-UHFFFAOYSA-N -1 0 488.529 1.998 50 0 JDAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3nc(S(C)(=O)=O)ncc3Cl)cc2)n1 ZINC000012062483 555900010 /nfs/dbraw/zinc/90/00/10/555900010.db2.gz DXPWYRXSJQMXBB-UHFFFAOYSA-N -1 0 482.931 1.685 50 0 JDAARM Cn1ccc(-c2nnc(S[C@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)n2C[C@H]2CCCO2)n1 ZINC000022739313 555948559 /nfs/dbraw/zinc/94/85/59/555948559.db2.gz KVBFLEASTBHZIS-WBVHZDCISA-N -1 0 482.522 1.980 50 0 JDAARM CCOc1ccc(C2=Nc3ccc(S(=O)(=O)N4CCOCC4)cc3S(=O)(=O)[N-]2)cc1OCC ZINC000015682409 555952055 /nfs/dbraw/zinc/95/20/55/555952055.db2.gz HUEYYMILCAUDMJ-UHFFFAOYSA-N -1 0 495.579 1.875 50 0 JDAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)N1CCN(Cc3ccc4c(c3)OCO4)CC1)c2=O ZINC000012415793 555977186 /nfs/dbraw/zinc/97/71/86/555977186.db2.gz SEBUBQGPZNZVDH-UHFFFAOYSA-N -1 0 496.545 1.919 50 0 JDAARM CSc1nnnn1-c1cccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000012526157 555994359 /nfs/dbraw/zinc/99/43/59/555994359.db2.gz NPPSMBNLTJLOJU-UHFFFAOYSA-N -1 0 480.597 1.970 50 0 JDAARM COc1cc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)cc(OC)c1OC ZINC000022990105 555995587 /nfs/dbraw/zinc/99/55/87/555995587.db2.gz HDXXIPUBJSKNCP-UHFFFAOYSA-N -1 0 452.441 1.323 50 0 JDAARM O=C(COC(=O)CCc1nnc(SCC(=O)NCc2ccccc2)[n-]c1=O)NCc1ccccc1 ZINC000012531407 556001222 /nfs/dbraw/zinc/00/12/22/556001222.db2.gz UWULDAHGYZIHLA-UHFFFAOYSA-N -1 0 495.561 1.366 50 0 JDAARM O=S(=O)([N-]c1ccccn1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)nc1 ZINC000012544832 556021085 /nfs/dbraw/zinc/02/10/85/556021085.db2.gz WBXZNOBEGZWNJZ-UHFFFAOYSA-N -1 0 459.553 1.788 50 0 JDAARM CS(=O)(=O)[N-]c1nc2ccc(NC(=O)[C@@H]3CCCN(S(=O)(=O)N4CCCC4)C3)cc2s1 ZINC000015861985 556034488 /nfs/dbraw/zinc/03/44/88/556034488.db2.gz BBAQTMHBYOKIIC-CYBMUJFWSA-N -1 0 487.629 1.659 50 0 JDAARM C[C@@H](O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000012759021 556108884 /nfs/dbraw/zinc/10/88/84/556108884.db2.gz LPMMFLLUYCTOOZ-YMTOWFKASA-N -1 0 472.869 1.710 50 0 JDAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCN1CCN(c3ccccc3)CC1)c2=O ZINC000016942332 556181036 /nfs/dbraw/zinc/18/10/36/556181036.db2.gz IGQGNGILXGJTQT-UHFFFAOYSA-N -1 0 481.578 1.410 50 0 JDAARM COc1ccc([C@H](c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1OC ZINC000016946199 556183214 /nfs/dbraw/zinc/18/32/14/556183214.db2.gz MANRQWWAAPSHLX-CYBMUJFWSA-N -1 0 488.547 1.620 50 0 JDAARM O=S(=O)([N-]c1nc2ccccc2nc1NCCN1CCOCC1)c1ccc2c(c1)OCCO2 ZINC000025764565 556232726 /nfs/dbraw/zinc/23/27/26/556232726.db2.gz XEHUZIBTNNUMEL-UHFFFAOYSA-N -1 0 471.539 1.946 50 0 JDAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000031818371 556407686 /nfs/dbraw/zinc/40/76/86/556407686.db2.gz MONMAHLZYKIINR-QHCPKHFHSA-N -1 0 485.541 1.337 50 0 JDAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H](C)NS(=O)(=O)/C=C/c2ccccc2)cc1 ZINC000009316002 562955852 /nfs/dbraw/zinc/95/58/52/562955852.db2.gz JJNHUYZKMDOMEI-XTZCOPOCSA-N -1 0 451.526 1.429 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 ZINC000008715738 569596453 /nfs/dbraw/zinc/59/64/53/569596453.db2.gz JGOLWJTXUMFBMK-XHDPSFHLSA-N -1 0 496.851 1.165 50 0 JDAARM O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000032975535 569606166 /nfs/dbraw/zinc/60/61/66/569606166.db2.gz TYCXGKCOCBPDTQ-UHFFFAOYSA-N -1 0 458.500 1.471 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064580626 569620609 /nfs/dbraw/zinc/62/06/09/569620609.db2.gz CZLAYKYCJTZEDM-UHFFFAOYSA-N -1 0 494.545 1.209 50 0 JDAARM Cc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064589605 569621192 /nfs/dbraw/zinc/62/11/92/569621192.db2.gz ZINKXCXABIRVBV-UHFFFAOYSA-N -1 0 466.538 1.926 50 0 JDAARM CC(C)Oc1cccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[n-]2)c1 ZINC000034764407 569658276 /nfs/dbraw/zinc/65/82/76/569658276.db2.gz VUYOAQZKYJWJQJ-UHFFFAOYSA-N -1 0 482.585 1.731 50 0 JDAARM CC(C)(C(=O)[N-]S(=O)(=O)N1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2 ZINC000069485084 569693085 /nfs/dbraw/zinc/69/30/85/569693085.db2.gz 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569786477 /nfs/dbraw/zinc/78/64/77/569786477.db2.gz VXYALICJXDDGIB-ZWKOTPCHSA-N -1 0 462.378 1.687 50 0 JDAARM COc1ccccc1N1CC[NH+](Cc2coc(=O)c(CN3CC[NH+](C4CCOCC4)CC3)c2[O-])CC1 ZINC000101371749 569794722 /nfs/dbraw/zinc/79/47/22/569794722.db2.gz RURIWBYXQCXFFB-UHFFFAOYSA-N -1 0 498.624 1.973 50 0 JDAARM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4OC)c3=O)=NN2C(C)=O)cc1 ZINC000101456307 569798088 /nfs/dbraw/zinc/79/80/88/569798088.db2.gz LTVFLTCLOVBZOT-GOSISDBHSA-N -1 0 450.451 1.946 50 0 JDAARM COc1ccccc1[C@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccccc3OC)c2=O)=NN1C(C)=O ZINC000101456827 569798335 /nfs/dbraw/zinc/79/83/35/569798335.db2.gz NAWNCHLQDFQBMQ-QGZVFWFLSA-N -1 0 450.451 1.946 50 0 JDAARM COc1ccccc1[C@@H]1CC(c2c([O-])[nH]c(=O)n(-c3ccccc3OC)c2=O)=NN1C(C)=O ZINC000101456823 569798380 /nfs/dbraw/zinc/79/83/80/569798380.db2.gz NAWNCHLQDFQBMQ-KRWDZBQOSA-N -1 0 450.451 1.946 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101762793 569803585 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/nfs/dbraw/zinc/03/89/28/570038928.db2.gz WVIZHSKMPAOOCS-ULQDDVLXSA-N -1 0 450.451 1.830 50 0 JDAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccccc3O)[C@@H]2C1=O ZINC000238923831 570047881 /nfs/dbraw/zinc/04/78/81/570047881.db2.gz PJLYTVQEDZKMFE-LLWSSNGYSA-N -1 0 458.517 1.700 50 0 JDAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccnc3)[C@@H]2C1=O ZINC000240122326 570052911 /nfs/dbraw/zinc/05/29/11/570052911.db2.gz VVLQAWVMYCIJLY-DLECLKEVSA-N -1 0 457.533 1.778 50 0 JDAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccnc3)[C@@H]2C1=O ZINC000240122328 570052982 /nfs/dbraw/zinc/05/29/82/570052982.db2.gz VVLQAWVMYCIJLY-FVNAFJSXSA-N -1 0 457.533 1.778 50 0 JDAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000245241739 570058664 /nfs/dbraw/zinc/05/86/64/570058664.db2.gz NZXXEJJDQVYQIM-OWQURJOFSA-N -1 0 458.517 1.700 50 0 JDAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccc(O)cc3)[C@@H]2C1=O ZINC000245241737 570058669 /nfs/dbraw/zinc/05/86/69/570058669.db2.gz NZXXEJJDQVYQIM-CQXVLEBTSA-N -1 0 458.517 1.700 50 0 JDAARM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000252693157 570094496 /nfs/dbraw/zinc/09/44/96/570094496.db2.gz BFFAQLJHVQCQBQ-MTSZKFMLSA-N -1 0 457.568 1.409 50 0 biogenic JDAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000252694481 570094841 /nfs/dbraw/zinc/09/48/41/570094841.db2.gz LIGPOFQPSUGLLW-NKXHUJMZSA-N -1 0 471.595 1.799 50 0 biogenic JDAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000252694674 570094903 /nfs/dbraw/zinc/09/49/03/570094903.db2.gz ODSSGDXDVMWCPA-QBPKDAKJSA-N -1 0 484.594 1.293 50 0 biogenic JDAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC1 ZINC000252694712 570094940 /nfs/dbraw/zinc/09/49/40/570094940.db2.gz OTQLGYPCGBVSIL-WSRJKRBPSA-N -1 0 498.621 1.683 50 0 biogenic JDAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC1 ZINC000252694930 570094944 /nfs/dbraw/zinc/09/49/44/570094944.db2.gz RZCZBMXJNMINTF-MTSZKFMLSA-N -1 0 489.635 1.506 50 0 biogenic JDAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000252695397 570095162 /nfs/dbraw/zinc/09/51/62/570095162.db2.gz ZIAIJGKAYMWSLZ-JLOCXQCDSA-N -1 0 484.594 1.293 50 0 biogenic JDAARM C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O[C@H]5O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]43C)[C@H]1CCC2=O ZINC000253595593 570104118 /nfs/dbraw/zinc/10/41/18/570104118.db2.gz GLONBVCUAVPJFV-BGMRLWQWSA-N -1 0 464.555 1.796 50 0 JDAARM COc1ccc([C@H](CC(=O)NCC(=O)NC(C)C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263586133 570171622 /nfs/dbraw/zinc/17/16/22/570171622.db2.gz QNODBTCQPGWPJH-HNNXBMFYSA-N -1 0 462.499 1.842 50 0 JDAARM COc1ccc([C@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588164 570172412 /nfs/dbraw/zinc/17/24/12/570172412.db2.gz PZQUIBGZSKLTMD-HIFRSBDPSA-N -1 0 481.523 1.505 50 0 JDAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccnc2)cc1 ZINC000002438947 194161228 /nfs/dbraw/zinc/16/12/28/194161228.db2.gz CVXZZNKCWANTLD-UHFFFAOYSA-N -1 0 450.527 1.869 50 0 JDAARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccc(O)cc2)C3=O)cc1 ZINC000002199633 194157997 /nfs/dbraw/zinc/15/79/97/194157997.db2.gz PZHRLBFUDSFALY-UHFFFAOYSA-N -1 0 466.427 1.864 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccc(OC)cc4)CC3)nc21 ZINC000002316339 194159543 /nfs/dbraw/zinc/15/95/43/194159543.db2.gz UIGTVZYNEARHJE-UHFFFAOYSA-N -1 0 496.549 1.355 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4F)CC3)nc21 ZINC000002316354 194159579 /nfs/dbraw/zinc/15/95/79/194159579.db2.gz XOUOXWKRMBNRMP-UHFFFAOYSA-N -1 0 484.513 1.486 50 0 JDAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000002633463 194162772 /nfs/dbraw/zinc/16/27/72/194162772.db2.gz DOVYINBVTXESEY-SFHVURJKSA-N -1 0 485.971 1.957 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)s1 ZINC000002798287 194165734 /nfs/dbraw/zinc/16/57/34/194165734.db2.gz JKSGJOGGZPWNTE-PBHICJAKSA-N -1 0 462.578 1.920 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccc(F)cc4)[C@@H]3SC2)s1 ZINC000002805486 194165768 /nfs/dbraw/zinc/16/57/68/194165768.db2.gz JRNFYHIJGTUESO-PBHICJAKSA-N -1 0 496.567 1.895 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@@H]3SC2)s1 ZINC000002808187 194165843 /nfs/dbraw/zinc/16/58/43/194165843.db2.gz IYNQZPTYTYFUPZ-PBHICJAKSA-N -1 0 478.577 1.756 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)s1 ZINC000002808188 194165857 /nfs/dbraw/zinc/16/58/57/194165857.db2.gz IYNQZPTYTYFUPZ-RHSMWYFYSA-N -1 0 478.577 1.756 50 0 JDAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)CNS(=O)(=O)c3ccccc3)cc2)nc(C)n1 ZINC000003331596 194285708 /nfs/dbraw/zinc/28/57/08/194285708.db2.gz MZWHBEBVWHXZDU-UHFFFAOYSA-N -1 0 475.552 1.811 50 0 JDAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)/C=C/c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl ZINC000003379687 194309400 /nfs/dbraw/zinc/30/94/00/194309400.db2.gz UQGRPRSIKYEAGL-HSBSLETESA-N -1 0 495.941 1.726 50 0 JDAARM COC(=O)Cn1c(=O)c2cc(C(=O)c3cc(F)ccc3[O-])cnc2n(Cc2ccccc2)c1=O ZINC000003418410 194317969 /nfs/dbraw/zinc/31/79/69/194317969.db2.gz OWOVLBLBBKMCRO-UHFFFAOYSA-N -1 0 463.421 1.855 50 0 JDAARM COc1ccc(NC(=O)CN2C(=O)NC(C)(C)C2=O)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000003422476 194319307 /nfs/dbraw/zinc/31/93/07/194319307.db2.gz YLRLZNXNTOBKEU-UHFFFAOYSA-N -1 0 464.475 1.904 50 0 JDAARM CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1OC(=O)CCC ZINC000003861742 194364862 /nfs/dbraw/zinc/36/48/62/194364862.db2.gz CJGYSWNGNKCJSB-YVLZZHOMSA-N -1 0 469.391 1.690 50 0 world JDAARM COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C/C(=O)[O-])c2)cc1 ZINC000003888246 194366720 /nfs/dbraw/zinc/36/67/20/194366720.db2.gz XAIRLTVAUONBJX-CMDGGOBGSA-N -1 0 461.496 1.912 50 0 JDAARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000012745249 195102210 /nfs/dbraw/zinc/10/22/10/195102210.db2.gz HRPRLCRFRFTSFQ-LJQANCHMSA-N -1 0 474.535 1.671 50 0 JDAARM O=C([O-])Cc1nnc(SCC(=O)N2CCN(c3ccccn3)CC2)n1Cc1ccccc1 ZINC000012754542 195107774 /nfs/dbraw/zinc/10/77/74/195107774.db2.gz XDDOOWWYKRXHAD-UHFFFAOYSA-N -1 0 452.540 1.789 50 0 JDAARM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])CC1 ZINC000012867063 195161993 /nfs/dbraw/zinc/16/19/93/195161993.db2.gz MZWCHXAPOWUCGY-UFYCRDLUSA-N -1 0 489.569 1.407 50 0 biogenic JDAARM COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000012869975 195163087 /nfs/dbraw/zinc/16/30/87/195163087.db2.gz YRNJGNOEGRMQMA-VVBPWWLESA-N -1 0 468.462 1.676 50 0 biogenic JDAARM CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012888629 195171560 /nfs/dbraw/zinc/17/15/60/195171560.db2.gz SPAIHKGGLOXHPM-ORYQWCPZSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C)c(Cl)c3C)[C@@H]2SC1 ZINC000020614011 195186188 /nfs/dbraw/zinc/18/61/88/195186188.db2.gz QBYLKYAIZJNCJE-YHYSRRTLSA-N -1 0 456.908 1.016 50 0 JDAARM O=C([O-])COc1c(Br)cc(/C=C2/NC(=O)NC2=O)cc1I ZINC000020807088 195228706 /nfs/dbraw/zinc/22/87/06/195228706.db2.gz HHNYXQBOQFUSTE-FPYGCLRLSA-N -1 0 467.013 1.697 50 0 JDAARM Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)c(C)n1C ZINC000021155833 195284542 /nfs/dbraw/zinc/28/45/42/195284542.db2.gz RDQAMTAYRMUJHU-UHFFFAOYSA-N -1 0 468.601 1.962 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253145 519707126 /nfs/dbraw/zinc/70/71/26/519707126.db2.gz NZGRADUSNHENIY-UHFFFAOYSA-N -1 0 460.556 1.832 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253143 519707317 /nfs/dbraw/zinc/70/73/17/519707317.db2.gz JAFSVFLTPYCEDP-UHFFFAOYSA-N -1 0 478.546 1.971 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253245 519707322 /nfs/dbraw/zinc/70/73/22/519707322.db2.gz INYWPYWITIOUCS-UHFFFAOYSA-N -1 0 460.556 1.832 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Cl)c(C(F)(F)F)nn3C)[C@@H]2SC1 ZINC000016193275 519755251 /nfs/dbraw/zinc/75/52/51/519755251.db2.gz KOCYJYPTGFNBKN-RTHLEPHNSA-N -1 0 482.824 1.008 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@H]2SC1 ZINC000033514771 519755435 /nfs/dbraw/zinc/75/54/35/519755435.db2.gz OWPCICTXXRENQR-DYESRHJHSA-N -1 0 490.465 1.913 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@H]2SC1 ZINC000033514769 519755691 /nfs/dbraw/zinc/75/56/91/519755691.db2.gz OWPCICTXXRENQR-LAUBAEHRSA-N -1 0 490.465 1.913 50 0 JDAARM CC(C)C[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008789187 519770006 /nfs/dbraw/zinc/77/00/06/519770006.db2.gz WZLGEVBVEBGHTO-RPPIVITFSA-N -1 0 497.552 1.453 50 0 biogenic JDAARM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253169 519876920 /nfs/dbraw/zinc/87/69/20/519876920.db2.gz NANHRTDNEBAJBW-UHFFFAOYSA-N -1 0 460.556 1.834 50 0 JDAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253269 519877066 /nfs/dbraw/zinc/87/70/66/519877066.db2.gz XFMXIBVPWVTFAB-UHFFFAOYSA-N -1 0 460.556 1.834 50 0 JDAARM CCOC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)OCC ZINC000005125125 520713635 /nfs/dbraw/zinc/71/36/35/520713635.db2.gz FPVDDVMEQPLKBI-IRXDYDNUSA-N -1 0 466.487 1.537 50 0 JDAARM CCOC(=O)N1CCC(NC(=O)Cn2c([O-])nc3c(-c4ccc(F)cc4)c[nH]c3c2=O)CC1 ZINC000033038046 520927012 /nfs/dbraw/zinc/92/70/12/520927012.db2.gz ZOMIPDWJWDXVFQ-UHFFFAOYSA-N -1 0 457.462 1.973 50 0 JDAARM CCS(=O)(=O)Nc1ccc2nc(N3CCN(CC(=O)N4CCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033256343 521685813 /nfs/dbraw/zinc/68/58/13/521685813.db2.gz NIRHPTDJXNLOOV-UHFFFAOYSA-N -1 0 475.571 1.439 50 0 JDAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000043561757 521957001 /nfs/dbraw/zinc/95/70/01/521957001.db2.gz XFMFHVKAVKURQZ-BXWFABGCSA-N -1 0 467.588 1.516 50 0 JDAARM CN(C)S(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253207 521967304 /nfs/dbraw/zinc/96/73/04/521967304.db2.gz CTQXEJWVEVLXMY-UHFFFAOYSA-N -1 0 479.534 1.503 50 0 JDAARM COC(=O)c1sccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000008636594 522443612 /nfs/dbraw/zinc/44/36/12/522443612.db2.gz NTLSKYGLZJGIRX-OAHLLOKOSA-N -1 0 494.551 1.071 50 0 JDAARM COCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260838 523323407 /nfs/dbraw/zinc/32/34/07/523323407.db2.gz NWPUGYCXLYXWME-UHFFFAOYSA-N -1 0 469.542 1.556 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NCc4ccccc4)CC3)nc21 ZINC000002258081 523351311 /nfs/dbraw/zinc/35/13/11/523351311.db2.gz UDRRGBFZEJEKKP-UHFFFAOYSA-N -1 0 452.540 1.706 50 0 JDAARM COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@]([N-]c2ncccn2)(C(F)(F)F)C(=O)N3)cc1OC ZINC000012371322 523986085 /nfs/dbraw/zinc/98/60/85/523986085.db2.gz NQOVCEUCOMZOTA-HXUWFJFHSA-N -1 0 492.414 1.408 50 0 JDAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])c1 ZINC000021886018 524218579 /nfs/dbraw/zinc/21/85/79/524218579.db2.gz ZNKDTYVCLBIGRX-UHFFFAOYSA-N -1 0 466.538 1.926 50 0 JDAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000011904199 524386085 /nfs/dbraw/zinc/38/60/85/524386085.db2.gz ZTCSPNSZTDHKSH-UHFFFAOYSA-N -1 0 454.482 1.334 50 0 JDAARM COc1ccc([C@@H](CC(=O)NCC(=O)[O-])NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC ZINC000008764239 525170198 /nfs/dbraw/zinc/17/01/98/525170198.db2.gz FYJACFFLLHIYAH-QGZVFWFLSA-N -1 0 484.461 1.637 50 0 biogenic JDAARM Cc1ccnc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c1 ZINC000013357730 525698486 /nfs/dbraw/zinc/69/84/86/525698486.db2.gz AKYYZCFXJMNDCZ-UHFFFAOYSA-N -1 0 485.566 1.607 50 0 JDAARM O=C([C@H]1CCCO1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1 ZINC000005942168 526542820 /nfs/dbraw/zinc/54/28/20/526542820.db2.gz XOLJYNPEKBDXRW-QGZVFWFLSA-N -1 0 476.584 1.297 50 0 JDAARM NC(=[NH2+])NCCC[C@H](NC(=O)c1oc2cc([O-])ccc2c(=O)c1-c1ccc2c(c1)OCCO2)C(=O)[O-] ZINC000022589133 526817604 /nfs/dbraw/zinc/81/76/04/526817604.db2.gz BRZHNKBKRRMYHY-HNNXBMFYSA-N -1 0 496.476 1.383 50 0 JDAARM O=C(CNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008706624 526876729 /nfs/dbraw/zinc/87/67/29/526876729.db2.gz UKSCGCLAKWGIPL-UHFFFAOYSA-N -1 0 477.549 1.621 50 0 JDAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)cc1 ZINC000021657197 527317909 /nfs/dbraw/zinc/31/79/09/527317909.db2.gz WKCCOUAOXHHARB-UHFFFAOYSA-N -1 0 450.498 1.512 50 0 JDAARM CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)[O-] ZINC000001783165 553988517 /nfs/dbraw/zinc/98/85/17/553988517.db2.gz ZZHGKGQIPZGFLE-ILMZTIAWSA-N -1 0 486.562 1.139 50 0 biogenic,in-vitro JDAARM NC(=[NH2+])NCCC[C@H](NC(=O)c1oc2cc([O-])ccc2c(=O)c1-c1ccc(F)cc1)C(=O)[O-] ZINC000002090912 554034470 /nfs/dbraw/zinc/03/44/70/554034470.db2.gz IGUYXYURIISSQA-HNNXBMFYSA-N -1 0 456.430 1.751 50 0 biogenic JDAARM Cc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC2)cc1 ZINC000002106428 554046625 /nfs/dbraw/zinc/04/66/25/554046625.db2.gz KWKUZCWQQCQWOJ-QAPCUYQASA-N -1 0 453.561 1.126 50 0 biogenic JDAARM Cn1c2nc(SCCC(=O)[O-])n(C[C@@H](O)COc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000002217326 554098633 /nfs/dbraw/zinc/09/86/33/554098633.db2.gz KXFYMHFFDFYYLP-CQSZACIVSA-N -1 0 470.507 1.583 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(C)c4)CC3)nc21 ZINC000002447250 554214605 /nfs/dbraw/zinc/21/46/05/554214605.db2.gz KZZAVEKSPMZKHW-UHFFFAOYSA-N -1 0 480.550 1.655 50 0 JDAARM COC(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Nc1nc(N)nc(-c2ccccc2OC)n1 ZINC000002495809 554228207 /nfs/dbraw/zinc/22/82/07/554228207.db2.gz GQAPLPATGBAPRB-UHFFFAOYSA-N -1 0 458.456 1.426 50 0 JDAARM Nn1c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)nnc1C(F)(F)F ZINC000002656959 554271995 /nfs/dbraw/zinc/27/19/95/554271995.db2.gz MMPIGMSGTHVEAZ-UHFFFAOYSA-N -1 0 479.491 1.999 50 0 JDAARM COc1ccc(CCNC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[n-]2)cc1OC ZINC000002712542 554297969 /nfs/dbraw/zinc/29/79/69/554297969.db2.gz RWALMAXZSKPKDS-UHFFFAOYSA-N -1 0 473.511 1.666 50 0 JDAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cc(C)on3)[n-]c2=O)cc1OC ZINC000002712635 554298386 /nfs/dbraw/zinc/29/83/86/554298386.db2.gz GBOYYTYDSAOKEA-UHFFFAOYSA-N -1 0 460.472 1.649 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(C)nn(C)c4C)[C@H]3SC2)s1 ZINC000002782827 554342763 /nfs/dbraw/zinc/34/27/63/554342763.db2.gz JCJSGYYIOAZHCK-BLLLJJGKSA-N -1 0 480.597 1.341 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@H]2SC1 ZINC000002785567 554344098 /nfs/dbraw/zinc/34/40/98/554344098.db2.gz GXHGACBSIKLFMM-PWCHPLFNSA-N -1 0 469.239 1.574 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@@H]3SC2)s1 ZINC000002798285 554351601 /nfs/dbraw/zinc/35/16/01/554351601.db2.gz JKSGJOGGZPWNTE-YOEHRIQHSA-N -1 0 462.578 1.920 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(Cl)cnn4C)[C@H]3SC2)s1 ZINC000002807910 554357879 /nfs/dbraw/zinc/35/78/79/554357879.db2.gz ICNVDZSUZUOYKK-LKFCYVNXSA-N -1 0 486.988 1.378 50 0 JDAARM O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000002841196 554373007 /nfs/dbraw/zinc/37/30/07/554373007.db2.gz OOWXXKIKOIFHTM-UHFFFAOYSA-N -1 0 468.524 1.984 50 0 JDAARM Cc1cccc(-n2c3c(c(=O)[n-]c2=S)[C@@](NC(=O)CN2CCCC2=O)(C(F)(F)F)C(=O)N3)c1 ZINC000002877565 554399705 /nfs/dbraw/zinc/39/97/05/554399705.db2.gz SWYSQJMQQVYOJP-IBGZPJMESA-N -1 0 481.456 1.652 50 0 JDAARM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[n-]c(=S)n(C[C@@H]2CCCO2)c3=O)cc1 ZINC000002970880 554414023 /nfs/dbraw/zinc/41/40/23/554414023.db2.gz CLTMHKHTLZMCPM-INIZCTEOSA-N -1 0 488.591 1.858 50 0 JDAARM Cc1c(NC(=O)CSc2nnnn2-c2ccc(C(=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C ZINC000002985140 554419402 /nfs/dbraw/zinc/41/94/02/554419402.db2.gz NXWIYACKYHHXHV-UHFFFAOYSA-N -1 0 465.495 1.889 50 0 JDAARM O=C(NCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000003051946 554424799 /nfs/dbraw/zinc/42/47/99/554424799.db2.gz DBFMQQRYPMVEFZ-UHFFFAOYSA-N -1 0 468.535 1.898 50 0 JDAARM C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000003881480 554471644 /nfs/dbraw/zinc/47/16/44/554471644.db2.gz APGDTXUMTIZLCJ-YBVSRZJMSA-N -1 0 460.523 1.973 50 0 JDAARM CC[C@H](NC(=O)Cc1c(C)c2c(OC)cc(OC)cc2oc1=O)C(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000008791104 554684242 /nfs/dbraw/zinc/68/42/42/554684242.db2.gz IXNFAEJADGPQSR-HOTGVXAUSA-N -1 0 494.566 1.878 50 0 biogenic JDAARM Cn1c2nc(SCC(=O)[O-])n(C[C@H](O)COc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000008809355 554687975 /nfs/dbraw/zinc/68/79/75/554687975.db2.gz DIJHORTYOLRUHG-ZDUSSCGKSA-N -1 0 456.480 1.193 50 0 JDAARM CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000008845863 554743930 /nfs/dbraw/zinc/74/39/30/554743930.db2.gz HIFHECYZBQRAKD-UHFFFAOYSA-N -1 0 482.931 1.767 50 0 JDAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N(C)CC(=O)[O-])CC1 ZINC000008918270 554814633 /nfs/dbraw/zinc/81/46/33/554814633.db2.gz NGHSRXAFOYURQR-SFHVURJKSA-N -1 0 485.628 1.177 50 0 biogenic JDAARM Cc1ncc2c(c1O)[C@H](c1c([O-])[nH]c(=O)n(-c3ccc(I)cc3)c1=O)OC2 ZINC000008964863 554838998 /nfs/dbraw/zinc/83/89/98/554838998.db2.gz KZVMIPMSYOUMCF-OAHLLOKOSA-N -1 0 479.230 1.865 50 0 biogenic JDAARM C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000009083358 554888548 /nfs/dbraw/zinc/88/85/48/554888548.db2.gz OWDFPIKMBOPSSI-QKKBWIMNSA-N -1 0 472.527 1.921 50 0 JDAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)c1 ZINC000009126898 554921515 /nfs/dbraw/zinc/92/15/15/554921515.db2.gz YAFBMAPUGMTCCB-UHFFFAOYSA-N -1 0 465.436 1.634 50 0 JDAARM COc1cc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3ccc(C(C)=O)cc3)C2)ccc1OCC(N)=O ZINC000009130048 554929044 /nfs/dbraw/zinc/92/90/44/554929044.db2.gz DGSRNSUMTPKKFC-QHCPKHFHSA-N -1 0 469.450 1.739 50 0 JDAARM COc1cc(C=C2OC(=S)[N-]C2=O)ccc1OCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000009244433 555019427 /nfs/dbraw/zinc/01/94/27/555019427.db2.gz DQATYKVNRHFGQP-SXGWCWSVSA-N -1 0 463.493 1.132 50 0 JDAARM 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 555094037 /nfs/dbraw/zinc/09/40/37/555094037.db2.gz RUNKJYRHMGQNLC-CYBMUJFWSA-N -1 0 456.455 1.549 50 0 JDAARM O=c1c(C(c2ccncc2)c2c(O)nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2 ZINC000009375571 555136427 /nfs/dbraw/zinc/13/64/27/555136427.db2.gz VXMFNJJHPHEJFV-UHFFFAOYSA-N -1 0 457.537 1.778 50 0 JDAARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000009376370 555137268 /nfs/dbraw/zinc/13/72/68/555137268.db2.gz LZKQEOXXTPOPDU-UHFFFAOYSA-N -1 0 455.514 1.172 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@H]2SC1 ZINC000009431482 555200426 /nfs/dbraw/zinc/20/04/26/555200426.db2.gz NNNKHRNWGWLUHD-MLGOLLRUSA-N -1 0 478.861 1.084 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C)c(Br)c3)[C@@H]2SC1 ZINC000009431570 555200594 /nfs/dbraw/zinc/20/05/94/555200594.db2.gz PUCMYBMTUFAQTM-GUYCJALGSA-N -1 0 469.313 1.673 50 0 JDAARM CCCCn1c(Cn2nc(C(=O)[O-])c3ccccc3c2=O)nc2cc(S(N)(=O)=O)ccc21 ZINC000009468319 555247903 /nfs/dbraw/zinc/24/79/03/555247903.db2.gz UYPFXMVQZUNNOM-UHFFFAOYSA-N -1 0 455.496 1.940 50 0 JDAARM CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(F)(F)F ZINC000013139092 555336236 /nfs/dbraw/zinc/33/62/36/555336236.db2.gz FTDLVWIMFRSWIY-INIZCTEOSA-N -1 0 461.422 1.647 50 0 JDAARM CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)c2)on1 ZINC000009637626 555345643 /nfs/dbraw/zinc/34/56/43/555345643.db2.gz PTIZTPIFQIISIY-UHFFFAOYSA-N -1 0 481.508 1.975 50 0 JDAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)n3C)c1 ZINC000009560761 555357911 /nfs/dbraw/zinc/35/79/11/555357911.db2.gz TWYKTNRKQRSLRV-UHFFFAOYSA-N -1 0 462.528 1.532 50 0 JDAARM Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)CC2)cc1C ZINC000009646235 555359535 /nfs/dbraw/zinc/35/95/35/555359535.db2.gz OIRJOSQOLVHOSE-FQEVSTJZSA-N -1 0 471.535 1.640 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)C2=NNC(=O)CC2)ccc1N1CCOCC1 ZINC000009662443 555368458 /nfs/dbraw/zinc/36/84/58/555368458.db2.gz YPFDDSNUKWCLMM-UHFFFAOYSA-N -1 0 487.538 1.537 50 0 JDAARM O=C(Cn1[nH][n-]c2c(=O)n(-c3ccc(F)c(Cl)c3)c(=O)c1=2)NCc1ccc2c(c1)OCO2 ZINC000009675513 555400146 /nfs/dbraw/zinc/40/01/46/555400146.db2.gz NGEPDCVDRGTSQX-MSOLQXFVSA-N -1 0 459.821 1.817 50 0 JDAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000009675706 555400372 /nfs/dbraw/zinc/40/03/72/555400372.db2.gz HPBOGEUOANLHDI-PMACEKPBSA-N -1 0 481.465 1.812 50 0 JDAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)c(OC)c1 ZINC000009675698 555400374 /nfs/dbraw/zinc/40/03/74/555400374.db2.gz OQTUADNQAJVEAM-UXHICEINSA-N -1 0 469.454 1.653 50 0 JDAARM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](CO)NC(=O)c1ccccc1 ZINC000009594216 555409902 /nfs/dbraw/zinc/40/99/02/555409902.db2.gz GHUQLDHXHFAQCQ-MRXNPFEDSA-N -1 0 455.496 1.708 50 0 JDAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)N3CCC(C)CC3)[n-]c2=O)cc1OC ZINC000009599489 555419557 /nfs/dbraw/zinc/41/95/57/555419557.db2.gz ATJJSDNJIINYLM-UHFFFAOYSA-N -1 0 461.544 1.972 50 0 JDAARM CCc1nnc([N-]S(=O)(=O)c2ccc(N3CCCn4c3nc3c4c(=O)[nH]c(=O)n3C)cc2)s1 ZINC000009713464 555439705 /nfs/dbraw/zinc/43/97/05/555439705.db2.gz UKLGNBJBRRMVKZ-UHFFFAOYSA-N -1 0 488.555 1.180 50 0 JDAARM 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 555488870 /nfs/dbraw/zinc/48/88/70/555488870.db2.gz RUNKJYRHMGQNLC-ZDUSSCGKSA-N -1 0 456.455 1.549 50 0 JDAARM CC(C)C[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000013591122 555525483 /nfs/dbraw/zinc/52/54/83/555525483.db2.gz MQCNGVZUPDRISH-RJYAGPCLSA-N -1 0 472.542 1.228 50 0 JDAARM NS(=O)(=O)c1ccc(NC(=O)Cc2csc([N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000009828740 555526823 /nfs/dbraw/zinc/52/68/23/555526823.db2.gz MUDZAUWCHHEQQH-UHFFFAOYSA-N -1 0 452.539 1.773 50 0 JDAARM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)cc1 ZINC000013689807 555583532 /nfs/dbraw/zinc/58/35/32/555583532.db2.gz YQGPWCLVDFLPLV-GFCCVEGCSA-N -1 0 468.509 1.595 50 0 JDAARM COC(=O)c1cccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013690499 555584419 /nfs/dbraw/zinc/58/44/19/555584419.db2.gz PWVMKNDLJVDTCF-GFCCVEGCSA-N -1 0 468.509 1.595 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(NC(C)=O)c1 ZINC000013690841 555585118 /nfs/dbraw/zinc/58/51/18/555585118.db2.gz FHDFAVVEFLIZRJ-UHFFFAOYSA-N -1 0 467.525 1.911 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(OC)cc1OC ZINC000013691412 555585473 /nfs/dbraw/zinc/58/54/73/555585473.db2.gz FRPBMZSCYFAVCC-UHFFFAOYSA-N -1 0 470.525 1.970 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013692859 555587632 /nfs/dbraw/zinc/58/76/32/555587632.db2.gz NMEJGNSPLIJVJH-LBPRGKRZSA-N -1 0 470.525 1.826 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(NC(C)=O)cc1 ZINC000013727883 555601842 /nfs/dbraw/zinc/60/18/42/555601842.db2.gz PNEFPUOIXBERHA-UHFFFAOYSA-N -1 0 467.525 1.911 50 0 JDAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(NC(C)=O)c1 ZINC000013727800 555601857 /nfs/dbraw/zinc/60/18/57/555601857.db2.gz XBHHKISDTTUNEV-GFCCVEGCSA-N -1 0 467.525 1.767 50 0 JDAARM Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccccc1C(N)=O ZINC000013728768 555602235 /nfs/dbraw/zinc/60/22/35/555602235.db2.gz STHHLNNBEDFRKE-UHFFFAOYSA-N -1 0 451.526 1.597 50 0 JDAARM Cc1ccc(NC(=O)Cc2sc(N[C@H](c3ccccc3F)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020135364 555660113 /nfs/dbraw/zinc/66/01/13/555660113.db2.gz VIQCVPIHWWKKMN-MAUKXSAKSA-N -1 0 497.508 1.922 50 0 JDAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)ccc21 ZINC000020327375 555773958 /nfs/dbraw/zinc/77/39/58/555773958.db2.gz XTQLOBUQEUABTD-CQSZACIVSA-N -1 0 459.480 1.869 50 0 JDAARM Cc1c(O[C@@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000011866838 555842816 /nfs/dbraw/zinc/84/28/16/555842816.db2.gz COLYDDGACOBDHS-GUYCJALGSA-N -1 0 459.499 1.765 50 0 JDAARM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)c1 ZINC000011906418 555854215 /nfs/dbraw/zinc/85/42/15/555854215.db2.gz PZLNAEDTQGWDGP-UHFFFAOYSA-N -1 0 496.519 1.436 50 0 JDAARM NS(=O)(=O)c1ccc(NC(=O)CSc2nc3c(-c4ccccc4)c[n-]n3c(=O)n2)cc1 ZINC000015084650 555874513 /nfs/dbraw/zinc/87/45/13/555874513.db2.gz MQXYLCPLWQCQMM-UHFFFAOYSA-N -1 0 456.509 1.463 50 0 JDAARM Cc1nc([O-])c([C@@H](c2cccc(I)c2)C2C(=O)N=C(C)NC2=O)c(=O)[nH]1 ZINC000015658929 555922459 /nfs/dbraw/zinc/92/24/59/555922459.db2.gz KVHWOGRJJDDFEV-UHFFFAOYSA-N -1 0 466.235 1.666 50 0 JDAARM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCC(=O)N1CCN(c3ccccn3)CC1)c2=O ZINC000012415875 555977466 /nfs/dbraw/zinc/97/74/66/555977466.db2.gz RFXWYBCCFVMPEC-UHFFFAOYSA-N -1 0 453.524 1.606 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)Cn3cnc4ccccc4c3=O)cc2)nn1 ZINC000012541953 556016743 /nfs/dbraw/zinc/01/67/43/556016743.db2.gz BTTNKAIALMDJBY-UHFFFAOYSA-N -1 0 466.479 1.635 50 0 JDAARM CS(=O)(=O)[N-]c1nc2ccc(NC(=O)[C@H]3CCCN(S(=O)(=O)N4CCCC4)C3)cc2s1 ZINC000015861986 556034439 /nfs/dbraw/zinc/03/44/39/556034439.db2.gz BBAQTMHBYOKIIC-ZDUSSCGKSA-N -1 0 487.629 1.659 50 0 JDAARM COc1ccc(CC2C(=O)N=C(SCC(=O)N3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)N=C2[O-])cc1 ZINC000016036267 556119598 /nfs/dbraw/zinc/11/95/98/556119598.db2.gz FRVLIGSBHKIJDF-SJORKVTESA-N -1 0 494.573 1.975 50 0 JDAARM Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)CC2)cc1C ZINC000024527604 556133581 /nfs/dbraw/zinc/13/35/81/556133581.db2.gz OIRJOSQOLVHOSE-HXUWFJFHSA-N -1 0 471.535 1.640 50 0 JDAARM O=C([O-])CCNS(=O)(=O)c1ccc(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012941062 556154538 /nfs/dbraw/zinc/15/45/38/556154538.db2.gz FKAYWBVAIKEHSH-SFHVURJKSA-N -1 0 499.542 1.371 50 0 JDAARM CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)NCC1CCC(C(=O)[O-])CC1 ZINC000017029282 556207595 /nfs/dbraw/zinc/20/75/95/556207595.db2.gz OWCYAFKHWCDWDL-RJYAGPCLSA-N -1 0 472.542 1.228 50 0 JDAARM COc1ccc(C(=O)N2CCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000017815884 556266933 /nfs/dbraw/zinc/26/69/33/556266933.db2.gz WTBNQTZGYBYSAC-UHFFFAOYSA-N -1 0 467.569 1.522 50 0 JDAARM 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COCCNC(=O)CN1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590356 569621435 /nfs/dbraw/zinc/62/14/35/569621435.db2.gz FQIAPEBQVIGIGU-UHFFFAOYSA-N -1 0 470.526 1.287 50 0 JDAARM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)nc1 ZINC000033281396 569622179 /nfs/dbraw/zinc/62/21/79/569622179.db2.gz MCPGKKRDUPFLKB-UHFFFAOYSA-N -1 0 471.539 1.217 50 0 JDAARM CC[C@@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCN3CCOCC3)c(=O)[n-]2)cc1OC ZINC000034767075 569658588 /nfs/dbraw/zinc/65/85/88/569658588.db2.gz XVBVETMUWAJESK-MRXNPFEDSA-N -1 0 459.547 1.811 50 0 JDAARM CCOC(=O)C1CCN(C(=O)CCc2nnc(-c3ccc(S(C)(=O)=O)cc3)[n-]c2=O)CC1 ZINC000034768669 569658849 /nfs/dbraw/zinc/65/88/49/569658849.db2.gz AXAUODHBKIJKRA-UHFFFAOYSA-N -1 0 462.528 1.382 50 0 JDAARM Cc1ccc([C@H](CNC(=O)c2sccc2S(=O)(=O)[N-]c2cnn(C)c2)N2CCOCC2)o1 ZINC000065564995 569675867 /nfs/dbraw/zinc/67/58/67/569675867.db2.gz XFUYSCHFPYTIFX-INIZCTEOSA-N -1 0 479.584 1.987 50 0 JDAARM 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XDUKKMGMOYORKV-INIZCTEOSA-N -1 0 477.520 1.562 50 0 JDAARM COC(=O)c1ccccc1-n1c(=O)c2[n-][nH]n(CC(=O)N3CCN(c4ccccc4)CC3)c=2c1=O ZINC000102829404 536819307 /nfs/dbraw/zinc/81/93/07/536819307.db2.gz MOXBGFFHDOPNOS-SFTDATJTSA-N -1 0 476.493 1.115 50 0 JDAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000942863 553877857 /nfs/dbraw/zinc/87/78/57/553877857.db2.gz OJBOOMQKBGEOBM-CYBMUJFWSA-N -1 0 451.464 1.901 50 0 JDAARM C[C@@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2O[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O ZINC000000967727 553886714 /nfs/dbraw/zinc/88/67/14/553886714.db2.gz NIKZPECGCSUSBV-HRHXTTCPSA-N -1 0 464.555 1.796 50 0 JDAARM O=C(CNC(=O)COc1ccc2c(c1)oc(=O)c1c2CCCC1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000002137444 554062686 /nfs/dbraw/zinc/06/26/86/554062686.db2.gz KGPCJMLPJOTTBS-OAQYLSRUSA-N -1 0 478.501 1.979 50 0 biogenic JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4ccccc4)CC3)nc21 ZINC000002321430 554147525 /nfs/dbraw/zinc/14/75/25/554147525.db2.gz QSBIKLZVTIOBEG-UHFFFAOYSA-N -1 0 466.523 1.347 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc(C(=O)OC)cc4)CC3)nc21 ZINC000002347525 554159857 /nfs/dbraw/zinc/15/98/57/554159857.db2.gz UFKDJDJWDZMNEY-UHFFFAOYSA-N -1 0 496.549 1.815 50 0 JDAARM Cc1ccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000002449740 554217082 /nfs/dbraw/zinc/21/70/82/554217082.db2.gz KLWVTIAGALPKIH-IEBWSBKVSA-N -1 0 493.520 1.279 50 0 JDAARM O=C([O-])c1cc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)ccc1Cl ZINC000002615932 554240984 /nfs/dbraw/zinc/24/09/84/554240984.db2.gz FULNNTZADQUDQI-UHFFFAOYSA-N -1 0 450.947 1.795 50 0 JDAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)cn1 ZINC000002731521 554315931 /nfs/dbraw/zinc/31/59/31/554315931.db2.gz XUTIBJKQVLMYNY-ABAIWWIYSA-N -1 0 466.570 1.207 50 0 JDAARM CCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)n1 ZINC000002735614 554319208 /nfs/dbraw/zinc/31/92/08/554319208.db2.gz XYZDVVJBYDIGDO-ABAIWWIYSA-N -1 0 466.570 1.207 50 0 JDAARM CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)n1 ZINC000002735615 554319243 /nfs/dbraw/zinc/31/92/43/554319243.db2.gz XYZDVVJBYDIGDO-NHYWBVRUSA-N -1 0 466.570 1.207 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cnn(C)c4C)[C@@H]3SC2)s1 ZINC000002739427 554320748 /nfs/dbraw/zinc/32/07/48/554320748.db2.gz LTEUZDWXOZBEIG-ABAIWWIYSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cnn(C)c4C)[C@H]3SC2)s1 ZINC000002739425 554320754 /nfs/dbraw/zinc/32/07/54/554320754.db2.gz LTEUZDWXOZBEIG-IAQYHMDHSA-N -1 0 466.570 1.033 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@H]2SC1 ZINC000002785569 554344140 /nfs/dbraw/zinc/34/41/40/554344140.db2.gz GXHGACBSIKLFMM-SREIQFSDSA-N -1 0 469.239 1.574 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccn(C(F)F)n4)[C@@H]3SC2)s1 ZINC000002786836 554344832 /nfs/dbraw/zinc/34/48/32/554344832.db2.gz XZUNNOPKSCRFKC-ZANVPECISA-N -1 0 488.523 1.583 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(Cl)cnn4C)[C@@H]3SC2)s1 ZINC000002807911 554357896 /nfs/dbraw/zinc/35/78/96/554357896.db2.gz ICNVDZSUZUOYKK-OTYXRUKQSA-N -1 0 486.988 1.378 50 0 JDAARM COc1cc(OC)c(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccc(C(=O)[O-])c1 ZINC000004018996 554472269 /nfs/dbraw/zinc/47/22/69/554472269.db2.gz ZNIGDUKGHODETL-UHFFFAOYSA-N -1 0 450.469 1.675 50 0 JDAARM COC(=O)CCC(=O)NC(=S)Nc1ccc(S(=O)(=O)[N-]c2cc(OC)nc(OC)n2)cc1 ZINC000008400400 554575461 /nfs/dbraw/zinc/57/54/61/554575461.db2.gz PAERYGHBXRBAPJ-UHFFFAOYSA-N -1 0 483.528 1.061 50 0 JDAARM Cn1c(CNC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nnc1SCC(=O)[O-] ZINC000008768987 554669575 /nfs/dbraw/zinc/66/95/75/554669575.db2.gz ZZFGOKYJMMVUTD-UHFFFAOYSA-N -1 0 453.546 1.096 50 0 JDAARM CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000009041781 554869014 /nfs/dbraw/zinc/86/90/14/554869014.db2.gz CNVZCSCYEOUUBY-PMACEKPBSA-N -1 0 480.521 1.445 50 0 biogenic JDAARM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000009083356 554888528 /nfs/dbraw/zinc/88/85/28/554888528.db2.gz OWDFPIKMBOPSSI-SZNDQCEHSA-N -1 0 472.527 1.921 50 0 JDAARM CSCC[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000009216302 554984489 /nfs/dbraw/zinc/98/44/89/554984489.db2.gz DLMMKCPJSFAJJK-YJBOKZPZSA-N -1 0 485.628 1.223 50 0 JDAARM CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009317001 555092240 /nfs/dbraw/zinc/09/22/40/555092240.db2.gz KPZZHNGDVHDUTQ-NDXORKPFSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC(=O)Nc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])CC2)cc1 ZINC000009409555 555174551 /nfs/dbraw/zinc/17/45/51/555174551.db2.gz VHLQPZXJCDVPLN-NRFANRHFSA-N -1 0 473.551 1.858 50 0 JDAARM CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(NC(C)=O)cc2)CC1)C(=O)[O-] ZINC000009409967 555175691 /nfs/dbraw/zinc/17/56/91/555175691.db2.gz XPCLHLAYPMAYTR-KRWDZBQOSA-N -1 0 457.574 1.368 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(C)c(Br)c3)[C@H]2SC1 ZINC000009431566 555200592 /nfs/dbraw/zinc/20/05/92/555200592.db2.gz PUCMYBMTUFAQTM-SUMWQHHRSA-N -1 0 469.313 1.673 50 0 JDAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCCC1 ZINC000009442823 555215458 /nfs/dbraw/zinc/21/54/58/555215458.db2.gz IRFGJSVPOAMJKY-UHFFFAOYSA-N -1 0 479.580 1.744 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1S(=O)(=O)N1CCOCC1 ZINC000009493489 555275475 /nfs/dbraw/zinc/27/54/75/555275475.db2.gz RQJIIHFWGFBDKW-UHFFFAOYSA-N -1 0 466.459 1.934 50 0 JDAARM CC(=O)Nc1nc(SCC(=O)Nc2ccc(C(N)=O)cc2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518257 555312719 /nfs/dbraw/zinc/31/27/19/555312719.db2.gz LPYNWAKTDSJJES-UHFFFAOYSA-N -1 0 480.506 1.810 50 0 JDAARM Cc1ccc(NC(=O)Cn2c(=O)[n-]n(-c3ccccc3)c2=O)cc1S(=O)(=O)N1CCCCCC1 ZINC000013138670 555335932 /nfs/dbraw/zinc/33/59/32/555335932.db2.gz TTZDTOZGKHPSKW-UHFFFAOYSA-N -1 0 485.566 1.839 50 0 JDAARM O=C(CCCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009642846 555355578 /nfs/dbraw/zinc/35/55/78/555355578.db2.gz QZAZSZCTNYBULR-UHFFFAOYSA-N -1 0 472.527 1.861 50 0 JDAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000009675720 555400360 /nfs/dbraw/zinc/40/03/60/555400360.db2.gz FWNIKQHGBXDTAJ-WOJBJXKFSA-N -1 0 481.465 1.812 50 0 JDAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NC[C@@H]3CCCO3)[n-]c2=O)cc1OC ZINC000009599494 555419508 /nfs/dbraw/zinc/41/95/08/555419508.db2.gz DIUUVDJYABOPTD-LBPRGKRZSA-N -1 0 463.516 1.009 50 0 JDAARM CCOC([O-])=NC(=O)c1ccsc1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009722608 555454160 /nfs/dbraw/zinc/45/41/60/555454160.db2.gz FEVIJVDFUNEALO-UHFFFAOYSA-N -1 0 467.525 1.908 50 0 JDAARM O=C1CCCN1c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009727214 555460818 /nfs/dbraw/zinc/46/08/18/555460818.db2.gz DPPOUYPKCFEURQ-UHFFFAOYSA-N -1 0 465.553 1.635 50 0 JDAARM O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013520832 555485982 /nfs/dbraw/zinc/48/59/82/555485982.db2.gz FXJYOZKDDSONLX-MDPQNUMESA-N -1 0 494.452 1.126 50 0 JDAARM COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000013691712 555586111 /nfs/dbraw/zinc/58/61/11/555586111.db2.gz UQRFHQQZBKEPHS-LBPRGKRZSA-N -1 0 468.509 1.580 50 0 JDAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C(N)=O ZINC000013721945 555597558 /nfs/dbraw/zinc/59/75/58/555597558.db2.gz XXVNLFMCOWYQKI-UHFFFAOYSA-N -1 0 467.525 1.298 50 0 JDAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000013725774 555600584 /nfs/dbraw/zinc/60/05/84/555600584.db2.gz VIYHPMUGXMKYRS-LLVKDONJSA-N -1 0 454.482 1.537 50 0 JDAARM CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000020059345 555622225 /nfs/dbraw/zinc/62/22/25/555622225.db2.gz SHPYKPSHJKUWQU-KRWDZBQOSA-N -1 0 494.545 1.293 50 0 JDAARM COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)c1 ZINC000020215711 555711789 /nfs/dbraw/zinc/71/17/89/555711789.db2.gz JEHZWFJOCDLNOP-MOPGFXCFSA-N -1 0 454.439 1.992 50 0 JDAARM CCNc1ccc(S(=O)(=O)N(C)C)cc1[N-]S(=O)(=O)c1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000010512550 555722248 /nfs/dbraw/zinc/72/22/48/555722248.db2.gz LSQZEYGDGDEUCA-UHFFFAOYSA-N -1 0 499.567 1.743 50 0 JDAARM Cc1ccc(NC(=O)Cc2sc(N[C@@H](c3ccc(F)cc3)c3c([O-])[nH]c(=O)[nH]c3=O)nc2O)cc1 ZINC000020559510 555810588 /nfs/dbraw/zinc/81/05/88/555810588.db2.gz HKIQLBCHVXXJPH-YJBOKZPZSA-N -1 0 497.508 1.922 50 0 JDAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(NC(C)=O)c1 ZINC000011858356 555838089 /nfs/dbraw/zinc/83/80/89/555838089.db2.gz MEMDUMLSPMYMED-UHFFFAOYSA-N -1 0 453.498 1.521 50 0 JDAARM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1 ZINC000011858363 555838234 /nfs/dbraw/zinc/83/82/34/555838234.db2.gz YBAATFFTELAKNO-UHFFFAOYSA-N -1 0 468.509 1.739 50 0 JDAARM Cc1c(O[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])ccc2c3c(c(=O)oc12)CCCC3 ZINC000011866837 555842814 /nfs/dbraw/zinc/84/28/14/555842814.db2.gz COLYDDGACOBDHS-DYVFJYSZSA-N -1 0 459.499 1.765 50 0 JDAARM CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)cc3)c(=O)[n-]2)s1 ZINC000012033249 555887653 /nfs/dbraw/zinc/88/76/53/555887653.db2.gz SATONLOMSSRNAB-UHFFFAOYSA-N -1 0 461.529 1.758 50 0 JDAARM CCOc1ccc(N2C[C@@H](NC(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2=O)cc1 ZINC000012180204 555934660 /nfs/dbraw/zinc/93/46/60/555934660.db2.gz HMKBNRVKJNTCSC-INIZCTEOSA-N -1 0 460.512 1.837 50 0 JDAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)cc1 ZINC000022960456 555993835 /nfs/dbraw/zinc/99/38/35/555993835.db2.gz WEJVGPBBICMFOF-UHFFFAOYSA-N -1 0 481.596 1.990 50 0 JDAARM Cc1nn(C)c2ncc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc12 ZINC000012560643 556052564 /nfs/dbraw/zinc/05/25/64/556052564.db2.gz YLPPLXBGRCLZJB-UHFFFAOYSA-N -1 0 451.530 1.098 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@H](C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000015958378 556089955 /nfs/dbraw/zinc/08/99/55/556089955.db2.gz GGSBIGVPZXFKJQ-CRAIPNDOSA-N -1 0 453.561 1.126 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000015958377 556089961 /nfs/dbraw/zinc/08/99/61/556089961.db2.gz GGSBIGVPZXFKJQ-MAUKXSAKSA-N -1 0 453.561 1.126 50 0 JDAARM C[C@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000012759037 556108946 /nfs/dbraw/zinc/10/89/46/556108946.db2.gz LPMMFLLUYCTOOZ-XPTSAGLGSA-N -1 0 472.869 1.710 50 0 JDAARM CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc(S(N)(=O)=O)c1 ZINC000012771881 556110386 /nfs/dbraw/zinc/11/03/86/556110386.db2.gz MXMUKUQTVOPPBQ-UHFFFAOYSA-N -1 0 487.503 1.860 50 0 JDAARM O=C([O-])CCNS(=O)(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000012941068 556154615 /nfs/dbraw/zinc/15/46/15/556154615.db2.gz FKAYWBVAIKEHSH-GOSISDBHSA-N -1 0 499.542 1.371 50 0 JDAARM O=C([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000013097411 556293809 /nfs/dbraw/zinc/29/38/09/556293809.db2.gz FMWQLSACRNLWAJ-UHFFFAOYSA-N -1 0 461.901 1.827 50 0 JDAARM CCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1OCC ZINC000019626304 556358606 /nfs/dbraw/zinc/35/86/06/556358606.db2.gz KFWUQCRRYHKJHA-UZLBHIALSA-N -1 0 464.496 1.399 50 0 JDAARM CCN1CCN(CC(=O)Nc2ccc(OC)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)C(=O)C1=O ZINC000032928393 556545285 /nfs/dbraw/zinc/54/52/85/556545285.db2.gz OFIWAEAAMGAJPD-UHFFFAOYSA-N -1 0 478.502 1.264 50 0 JDAARM CCS(=O)(=O)Nc1ccc(N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c(C(=O)[O-])c1 ZINC000032961660 556578684 /nfs/dbraw/zinc/57/86/84/556578684.db2.gz UWAYRXLCXWAALY-UHFFFAOYSA-N -1 0 476.559 1.100 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007512 563121871 /nfs/dbraw/zinc/12/18/71/563121871.db2.gz GLWRNZFZGQSOCS-SUGDGZHXSA-N -1 0 470.935 1.091 50 0 JDAARM COc1ccccc1NC(=O)c1ccc([N-]S(=O)(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)cc1 ZINC000062592069 569612639 /nfs/dbraw/zinc/61/26/39/569612639.db2.gz IHHLJVIQBBCIEX-UHFFFAOYSA-N -1 0 495.517 1.694 50 0 JDAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-] ZINC000033006936 569614997 /nfs/dbraw/zinc/61/49/97/569614997.db2.gz CISNDKDNEKJYRD-UHFFFAOYSA-N -1 0 452.577 1.671 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033006888 569615001 /nfs/dbraw/zinc/61/50/01/569615001.db2.gz YYMABYVEFPJDRJ-UHFFFAOYSA-N -1 0 494.545 1.209 50 0 JDAARM COc1ccc(CC(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590423 569621486 /nfs/dbraw/zinc/62/14/86/569621486.db2.gz VDBUKGWNRACJLL-UHFFFAOYSA-N -1 0 454.527 1.785 50 0 biogenic JDAARM CCCOc1ccc(-c2nnc(CCC(=O)NCCCN3CCOCC3)c(=O)[n-]2)cc1OC ZINC000034767170 569658606 /nfs/dbraw/zinc/65/86/06/569658606.db2.gz VZCBSKARHMBIGF-UHFFFAOYSA-N -1 0 459.547 1.813 50 0 JDAARM Cc1cc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)n3nc(-n4cccn4)ccc3=O)cc2)nc(C)n1 ZINC000070637671 569695490 /nfs/dbraw/zinc/69/54/90/569695490.db2.gz QZDSKGMREHKGKK-HNNXBMFYSA-N -1 0 494.537 1.836 50 0 JDAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)[C@H]1COCC(=O)N1Cc1ccccc1 ZINC000077197613 569705063 /nfs/dbraw/zinc/70/50/63/569705063.db2.gz VUXJLYPXAPMDLS-LJQANCHMSA-N -1 0 467.507 1.644 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC(=O)N1CCOCC1 ZINC000085651855 569713620 /nfs/dbraw/zinc/71/36/20/569713620.db2.gz FGBJYHIOEMNMIW-UHFFFAOYSA-N -1 0 463.537 1.731 50 0 JDAARM COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000096221235 569738893 /nfs/dbraw/zinc/73/88/93/569738893.db2.gz OJFOCACTVBIYPP-MRXNPFEDSA-N -1 0 452.463 1.903 50 0 biogenic JDAARM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1[O-])N(C(C)=O)CC2 ZINC000100758936 569769152 /nfs/dbraw/zinc/76/91/52/569769152.db2.gz KDXUQNKGABCJBX-NRFANRHFSA-N -1 0 451.479 1.802 50 0 biogenic JDAARM CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356927 569771855 /nfs/dbraw/zinc/77/18/55/569771855.db2.gz MNPJRIQRWFNRQC-OXQOHEQNSA-N -1 0 462.572 1.693 50 0 JDAARM CN(C)C(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359416 569772407 /nfs/dbraw/zinc/77/24/07/569772407.db2.gz XTWZMKRAVNDBQB-HXUWFJFHSA-N -1 0 495.374 1.710 50 0 JDAARM CN(C)C(=O)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359415 569772456 /nfs/dbraw/zinc/77/24/56/569772456.db2.gz XTWZMKRAVNDBQB-FQEVSTJZSA-N -1 0 495.374 1.710 50 0 JDAARM O=C(CCNS(=O)(=O)c1cccc(Cl)c1)Nc1n[nH]c([N-]S(=O)(=O)c2ccccc2)n1 ZINC000036394709 569774732 /nfs/dbraw/zinc/77/47/32/569774732.db2.gz BRRXBYVGMUFLDM-UHFFFAOYSA-N -1 0 484.947 1.566 50 0 JDAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1OC ZINC000101169959 569785876 /nfs/dbraw/zinc/78/58/76/569785876.db2.gz JXGSUDBNKZZBPJ-VQTJNVASSA-N -1 0 469.454 1.653 50 0 JDAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)c(OC)c1 ZINC000101169936 569785895 /nfs/dbraw/zinc/78/58/95/569785895.db2.gz OQTUADNQAJVEAM-WOJBJXKFSA-N -1 0 469.454 1.653 50 0 JDAARM COc1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)c(OC)c1 ZINC000101169934 569785904 /nfs/dbraw/zinc/78/59/04/569785904.db2.gz OQTUADNQAJVEAM-PMACEKPBSA-N -1 0 469.454 1.653 50 0 JDAARM COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]3[C@@H]21 ZINC000101412831 569797126 /nfs/dbraw/zinc/79/71/26/569797126.db2.gz ZNLYGRBFYCVFNC-KEYYUXOJSA-N -1 0 452.444 1.871 50 0 JDAARM COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@@H]21 ZINC000101412827 569797317 /nfs/dbraw/zinc/79/73/17/569797317.db2.gz ZNLYGRBFYCVFNC-CPUCHLNUSA-N -1 0 452.444 1.871 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101455696 569797928 /nfs/dbraw/zinc/79/79/28/569797928.db2.gz UXYJLWLFXMSQIM-INIZCTEOSA-N -1 0 496.476 1.660 50 0 JDAARM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2C(C)=O)cc1O ZINC000101455679 569797947 /nfs/dbraw/zinc/79/79/47/569797947.db2.gz HFPFGUIBUAVXRO-QGZVFWFLSA-N -1 0 450.451 1.702 50 0 JDAARM COc1ccc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)cc1OC ZINC000038487267 569801852 /nfs/dbraw/zinc/80/18/52/569801852.db2.gz HASVHLYDZQGOTM-RTBURBONSA-N -1 0 478.421 1.976 50 0 JDAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)c1 ZINC000101893292 569807546 /nfs/dbraw/zinc/80/75/46/569807546.db2.gz CACMUKRZGVWWMV-OALUTQOASA-N -1 0 478.421 1.976 50 0 JDAARM COc1cc(OC)cc(-n2c(=O)c3[n-][nH]n(Cc4nc(-c5ccc6c(c5)OCO6)no4)c=3c2=O)c1 ZINC000101893300 569807585 /nfs/dbraw/zinc/80/75/85/569807585.db2.gz CACMUKRZGVWWMV-RBUKOAKNSA-N -1 0 478.421 1.976 50 0 JDAARM COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000040566721 569830347 /nfs/dbraw/zinc/83/03/47/569830347.db2.gz RUCWEQSYILPGRI-GOSISDBHSA-N -1 0 460.512 1.231 50 0 JDAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000103152089 569833349 /nfs/dbraw/zinc/83/33/49/569833349.db2.gz BHZXIKVQEXLQCR-GRXQJBFDSA-N -1 0 471.510 1.929 50 0 JDAARM COC(=O)c1ccccc1-n1c(=O)c2[n-][nH]n(CC(=O)N3CCN(c4ccccc4)CC3)c=2c1=O ZINC000051330542 569852017 /nfs/dbraw/zinc/85/20/17/569852017.db2.gz MOXBGFFHDOPNOS-NHCUHLMSSA-N -1 0 476.493 1.115 50 0 JDAARM COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCO3)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217760102 569881457 /nfs/dbraw/zinc/88/14/57/569881457.db2.gz FYIYYVBXNAKGSG-LBPRGKRZSA-N -1 0 456.407 1.212 50 0 biogenic JDAARM COC(=O)C[C@@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217877626 569881994 /nfs/dbraw/zinc/88/19/94/569881994.db2.gz HMUWSJSWMYJRMJ-ZDUSSCGKSA-N -1 0 470.434 1.255 50 0 biogenic JDAARM Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)[O-])c(C)c1Br ZINC000229874594 570041640 /nfs/dbraw/zinc/04/16/40/570041640.db2.gz ZODSRFUGNOWACW-XTHNTLESSA-N -1 0 459.366 1.530 50 0 JDAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccnc3)[C@@H]2C1=O ZINC000240122327 570052950 /nfs/dbraw/zinc/05/29/50/570052950.db2.gz VVLQAWVMYCIJLY-DZHXUWIKSA-N -1 0 457.533 1.778 50 0 JDAARM COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)cc1 ZINC000245256373 570060413 /nfs/dbraw/zinc/06/04/13/570060413.db2.gz PVGNDPBTWWLNIV-VWUIQGKGSA-N -1 0 489.488 1.636 50 0 JDAARM CNC(=O)c1ccc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)cc1 ZINC000245312519 570063766 /nfs/dbraw/zinc/06/37/66/570063766.db2.gz VNUCRUYLVNNXTM-ZMSDIMECSA-N -1 0 451.460 1.230 50 0 JDAARM COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@H]21 ZINC000245313074 570063939 /nfs/dbraw/zinc/06/39/39/570063939.db2.gz ZNLYGRBFYCVFNC-VBQJREDUSA-N -1 0 452.444 1.871 50 0 JDAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccnc3)[C@@H]2C1=O ZINC000247429628 570068048 /nfs/dbraw/zinc/06/80/48/570068048.db2.gz UEKYUIWOLDXTBV-CQXVLEBTSA-N -1 0 457.533 1.779 50 0 JDAARM O=C([O-])C1=NO[C@H]2[C@@H]1[C@@H]1C[C@H]2[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@H]12 ZINC000247434357 570068089 /nfs/dbraw/zinc/06/80/89/570068089.db2.gz VHWWMGQZRGACBA-SGTBYIOZSA-N -1 0 472.807 1.872 50 0 JDAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@H]4c3cccnc3)[C@@H]2C1=O ZINC000247429633 570068120 /nfs/dbraw/zinc/06/81/20/570068120.db2.gz UEKYUIWOLDXTBV-FRFIBFDMSA-N -1 0 457.533 1.779 50 0 JDAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]2C1=O)[C@@H]1[C@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccccc1O ZINC000250241748 570079098 /nfs/dbraw/zinc/07/90/98/570079098.db2.gz PJLYTVQEDZKMFE-MRMXZZNHSA-N -1 0 458.517 1.700 50 0 JDAARM O=C([O-])c1ccc(-c2ccc(C=NN=c3nc(N4CCOCC4)[nH]c(N4CCOCC4)n3)o2)cc1 ZINC000252618090 570086833 /nfs/dbraw/zinc/08/68/33/570086833.db2.gz LDNIGDOXZPUHPI-UHFFFAOYSA-N -1 0 479.497 1.949 50 0 JDAARM CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])CC1 ZINC000252694711 570094911 /nfs/dbraw/zinc/09/49/11/570094911.db2.gz OTQLGYPCGBVSIL-RXYDEIHYSA-N -1 0 498.621 1.683 50 0 biogenic JDAARM COc1ccc([C@H](CC(=O)NCCN2CCCC2=O)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263584920 570170819 /nfs/dbraw/zinc/17/08/19/570170819.db2.gz CCXPNBMIYLQUHJ-INIZCTEOSA-N -1 0 474.510 1.940 50 0 JDAARM COc1ccc([C@@H](CC(=O)N[C@@H]2CCS(=O)(=O)C2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263588165 570172367 /nfs/dbraw/zinc/17/23/67/570172367.db2.gz PZQUIBGZSKLTMD-UKRRQHHQSA-N -1 0 481.523 1.505 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5c(c4)OCCO5)CC3)nc21 ZINC000001885183 194152209 /nfs/dbraw/zinc/15/22/09/194152209.db2.gz YPXLTFWATXDRGH-UHFFFAOYSA-N -1 0 496.549 1.800 50 0 JDAARM O=C([O-])c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(NC(=O)c2ccncc2)C3=O)cc1 ZINC000002368020 194160208 /nfs/dbraw/zinc/16/02/08/194160208.db2.gz VJKDCLXDWHRRTG-UHFFFAOYSA-N -1 0 451.416 1.554 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1 ZINC000002798286 194165635 /nfs/dbraw/zinc/16/56/35/194165635.db2.gz JKSGJOGGZPWNTE-WMLDXEAASA-N -1 0 462.578 1.920 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)COc4ccccc4)[C@H]3SC2)s1 ZINC000002808186 194165866 /nfs/dbraw/zinc/16/58/66/194165866.db2.gz IYNQZPTYTYFUPZ-WMLDXEAASA-N -1 0 478.577 1.756 50 0 JDAARM CN(C)S(=O)(=O)c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1 ZINC000003274608 194259638 /nfs/dbraw/zinc/25/96/38/194259638.db2.gz XGJLSXGQZWKYOZ-UHFFFAOYSA-N -1 0 461.525 1.780 50 0 JDAARM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000004552274 194391864 /nfs/dbraw/zinc/39/18/64/194391864.db2.gz QHPSWBYUIKSQHA-VQTJNVASSA-N -1 0 452.467 1.765 50 0 JDAARM Cc1ccccc1OC[C@@H](O)Cn1c(N[C@H](Cc2ccccc2)C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000009089528 194524238 /nfs/dbraw/zinc/52/42/38/194524238.db2.gz HKGLZRDPSGOXDB-ZWKOTPCHSA-N -1 0 493.520 1.279 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)cc3C3CC3)[C@@H]2SC1 ZINC000009431448 194776199 /nfs/dbraw/zinc/77/61/99/194776199.db2.gz UCPQCABXXSZFAV-PBHICJAKSA-N -1 0 488.444 1.081 50 0 JDAARM C[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000012880882 195168477 /nfs/dbraw/zinc/16/84/77/195168477.db2.gz ZLAZNVPHQKUBBK-MNVSYLFESA-N -1 0 491.504 1.049 50 0 biogenic JDAARM CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000012884367 195170019 /nfs/dbraw/zinc/17/00/19/195170019.db2.gz WXZHZRKNDDNTEA-GQSCTRQFSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM C[C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012887264 195170912 /nfs/dbraw/zinc/17/09/12/195170912.db2.gz JOJHJQQTCUISGK-JZXOWHBKSA-N -1 0 477.558 1.410 50 0 biogenic JDAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012888879 195171866 /nfs/dbraw/zinc/17/18/66/195171866.db2.gz WXZHZRKNDDNTEA-XTCWOQMQSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000020720688 195206732 /nfs/dbraw/zinc/20/67/32/195206732.db2.gz ZGEKNHFCSAVDLX-QRWLVFNGSA-N -1 0 479.375 1.969 50 0 JDAARM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020731333 195210256 /nfs/dbraw/zinc/21/02/56/195210256.db2.gz YVRSBIIDBLHHKE-DYVFJYSZSA-N -1 0 456.362 1.861 50 0 JDAARM COc1ccc(-n2c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c([O-])n(C)c2=O)cc1 ZINC000020757118 195216431 /nfs/dbraw/zinc/21/64/31/195216431.db2.gz XMFYDDSHBFBMGS-LJQANCHMSA-N -1 0 467.478 1.565 50 0 biogenic JDAARM COc1cc2ncn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[O-])c(=O)c2cc1OC ZINC000020763278 195219292 /nfs/dbraw/zinc/21/92/92/195219292.db2.gz CZEVMOYXZRATOI-SFHVURJKSA-N -1 0 450.451 1.707 50 0 biogenic JDAARM CC(=O)N(c1ccc([N-]S(=O)(=O)c2c(C)noc2C)cn1)S(=O)(=O)c1c(C)noc1C ZINC000008636656 519471856 /nfs/dbraw/zinc/47/18/56/519471856.db2.gz CLSZITJIRKGFCM-UHFFFAOYSA-N -1 0 469.501 1.834 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259966 519707059 /nfs/dbraw/zinc/70/70/59/519707059.db2.gz QNPIXNOGCMSTRO-UHFFFAOYSA-N -1 0 474.583 1.973 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253153 519707188 /nfs/dbraw/zinc/70/71/88/519707188.db2.gz QZQVUWYIBLKEKG-UHFFFAOYSA-N -1 0 478.546 1.971 50 0 JDAARM CC(C)NC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253253 519707261 /nfs/dbraw/zinc/70/72/61/519707261.db2.gz ABLBHQWSXCDLAM-UHFFFAOYSA-N -1 0 478.546 1.971 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 ZINC000033771929 519755228 /nfs/dbraw/zinc/75/52/28/519755228.db2.gz VIOHAEUPVFQPIE-YYDSMBMDSA-N -1 0 476.433 1.073 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3ccc(COc4ccc(F)cc4)o3)[C@@H]2SC1 ZINC000033514768 519755612 /nfs/dbraw/zinc/75/56/12/519755612.db2.gz OWPCICTXXRENQR-UWJYYQICSA-N -1 0 490.465 1.913 50 0 JDAARM CCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(=O)(=O)CC)ccc3n2)CC1 ZINC000033256342 519876802 /nfs/dbraw/zinc/87/68/02/519876802.db2.gz AVJAKWABWIKFSZ-UHFFFAOYSA-N -1 0 463.560 1.343 50 0 JDAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NS(C)(=O)=O)ccc3n2)CC1 ZINC000033256352 520617473 /nfs/dbraw/zinc/61/74/73/520617473.db2.gz QTZFMPZKCBZABP-UHFFFAOYSA-N -1 0 463.560 1.343 50 0 JDAARM CCCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)COC)ccc3n2)CC1 ZINC000033260722 520618279 /nfs/dbraw/zinc/61/82/79/520618279.db2.gz CFBUQCDYDCUZCR-UHFFFAOYSA-N -1 0 457.531 1.556 50 0 JDAARM CCOC(=O)CC[C@@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)OCc1ccccc1)C(=O)OCC ZINC000005125124 520705804 /nfs/dbraw/zinc/70/58/04/520705804.db2.gz FPVDDVMEQPLKBI-IAGOWNOFSA-N -1 0 466.487 1.537 50 0 JDAARM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N(C)C)c2)cc1 ZINC000016128048 520807791 /nfs/dbraw/zinc/80/77/91/520807791.db2.gz SLQHPDJICGTHQX-UHFFFAOYSA-N -1 0 475.614 1.768 50 0 JDAARM CCOC(=O)N1CCN(C(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1 ZINC000005940418 520950607 /nfs/dbraw/zinc/95/06/07/520950607.db2.gz BACPYDMXCYNRLN-UHFFFAOYSA-N -1 0 450.546 1.748 50 0 JDAARM CCOc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259993 521210564 /nfs/dbraw/zinc/21/05/64/521210564.db2.gz HQEAKEVSEBQTMW-UHFFFAOYSA-N -1 0 490.582 1.795 50 0 JDAARM CCOc1ccc2c(c1)/C(=c1/sc3n(c1=O)CN(c1cccc(C(=O)[O-])c1)CN=3)C(=O)N2 ZINC000012412263 521285586 /nfs/dbraw/zinc/28/55/86/521285586.db2.gz IKGWKZXRVVVYFJ-ZCXUNETKSA-N -1 0 450.476 1.213 50 0 JDAARM CCS(=O)(=O)Nc1ccc(N2CCN(CC(=O)NCc3ccccc3)CC2)cc1C(=O)[O-] ZINC000033259917 521684929 /nfs/dbraw/zinc/68/49/29/521684929.db2.gz XHNAFOWEWFFEJX-UHFFFAOYSA-N -1 0 460.556 1.585 50 0 JDAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC[C@H]3CCCO3)cc2)nc(OC)n1 ZINC000016346232 522756222 /nfs/dbraw/zinc/75/62/22/522756222.db2.gz HBAYIFDOVVGZKE-CYBMUJFWSA-N -1 0 453.546 1.760 50 0 JDAARM COc1ccc(-c2nc3[nH]c(=O)[nH]c([O-])c-3c2-c2c(=O)[nH]c(=O)[nH]c2-n2cccc2)cc1OC ZINC000046009255 523072411 /nfs/dbraw/zinc/07/24/11/523072411.db2.gz QGIQFSNFCWWDFT-UHFFFAOYSA-N -1 0 462.422 1.063 50 0 JDAARM CCn1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n1 ZINC000002735613 523491132 /nfs/dbraw/zinc/49/11/32/523491132.db2.gz XYZDVVJBYDIGDO-XHDPSFHLSA-N -1 0 466.570 1.207 50 0 JDAARM CCn1nccc1C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12 ZINC000002730710 523709586 /nfs/dbraw/zinc/70/95/86/523709586.db2.gz QTGSGHXAKGMFDA-XHDPSFHLSA-N -1 0 466.570 1.207 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259952 523893853 /nfs/dbraw/zinc/89/38/53/523893853.db2.gz CDCPIGNGHFBZIN-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)CC(C)C)ccc3n2)CC1 ZINC000033260710 523894052 /nfs/dbraw/zinc/89/40/52/523894052.db2.gz WWIILUZWDLJHMN-UHFFFAOYSA-N -1 0 471.558 1.802 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033078780 523894196 /nfs/dbraw/zinc/89/41/96/523894196.db2.gz IYSNIQXBKXWZTA-UHFFFAOYSA-N -1 0 454.527 1.830 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253292 523894584 /nfs/dbraw/zinc/89/45/84/523894584.db2.gz JWKGLIJGDIYQMJ-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259868 523988105 /nfs/dbraw/zinc/98/81/05/523988105.db2.gz UFWMHZAMPWEWLK-UHFFFAOYSA-N -1 0 464.519 1.535 50 0 JDAARM COc1ccc(N2C[C@H](NC(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2=O)cc1OC ZINC000016047673 524449026 /nfs/dbraw/zinc/44/90/26/524449026.db2.gz ZNFWZYFLDOYWBF-OAHLLOKOSA-N -1 0 476.511 1.456 50 0 JDAARM COc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259872 525083594 /nfs/dbraw/zinc/08/35/94/525083594.db2.gz CWPAMZZWJQBPDH-UHFFFAOYSA-N -1 0 490.582 1.841 50 0 JDAARM COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)cc1 ZINC000012420461 525380541 /nfs/dbraw/zinc/38/05/41/525380541.db2.gz PVGNDPBTWWLNIV-QNFRPBLGSA-N -1 0 489.488 1.636 50 0 JDAARM Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259954 525606168 /nfs/dbraw/zinc/60/61/68/525606168.db2.gz FVINXSSGVSVTGB-UHFFFAOYSA-N -1 0 460.556 1.704 50 0 JDAARM O=C([O-])C1(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1 ZINC000012759056 527556301 /nfs/dbraw/zinc/55/63/01/527556301.db2.gz QXWBCTLXVZQMFB-UHFFFAOYSA-N -1 0 452.529 1.762 50 0 JDAARM Cn1nnnc1Sc1nc2ccccc2nc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000012508088 527660810 /nfs/dbraw/zinc/66/08/10/527660810.db2.gz WZTZRSTZJFIEOM-UHFFFAOYSA-N -1 0 457.497 1.877 50 0 JDAARM O=C(NCCCN1CCOCC1)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCCC1=O)c2=O ZINC000008662219 527672278 /nfs/dbraw/zinc/67/22/78/527672278.db2.gz PGPKPWARLVTPIX-UHFFFAOYSA-N -1 0 473.599 1.524 50 0 JDAARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccn(C)n3)cc2)s1 ZINC000002096251 554040600 /nfs/dbraw/zinc/04/06/00/554040600.db2.gz CRCDFAPFHLAXNK-UHFFFAOYSA-N -1 0 451.559 1.762 50 0 JDAARM COc1ccc(-c2cc(=O)oc3c(C)c(OCC(=O)NCC(=O)NCC(=O)[O-])ccc23)cc1 ZINC000002120454 554055305 /nfs/dbraw/zinc/05/53/05/554055305.db2.gz PQYHIBZOASVFQW-UHFFFAOYSA-N -1 0 454.435 1.473 50 0 biogenic JDAARM CCOC(=O)[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)O[C@H]1C(=O)OCC ZINC000002299610 554138947 /nfs/dbraw/zinc/13/89/47/554138947.db2.gz WMTMXUWRLUWLAX-FZKQIMNGSA-N -1 0 450.419 1.721 50 0 JDAARM Cn1c([O-])c([C@H]2c3cc(Cl)cc(Cl)c3Oc3c2c(=O)n(C)c(=O)n3C)c(=O)n(C)c1=O ZINC000002322818 554147895 /nfs/dbraw/zinc/14/78/95/554147895.db2.gz LKVPLARICXRWIO-SNVBAGLBSA-N -1 0 467.265 1.295 50 0 JDAARM CCSc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccco3)c(=O)[n-]2)s1 ZINC000002712548 554298118 /nfs/dbraw/zinc/29/81/18/554298118.db2.gz HIROHHKHHWQMKX-UHFFFAOYSA-N -1 0 453.531 1.892 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4nn(C)cc4Cl)[C@H]3SC2)s1 ZINC000002739500 554320998 /nfs/dbraw/zinc/32/09/98/554320998.db2.gz YBLLSUDFFKHEQK-IINYFYTJSA-N -1 0 486.988 1.378 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@@H]2SC1 ZINC000002783436 554342721 /nfs/dbraw/zinc/34/27/21/554342721.db2.gz OSLSAIUPWGXNMX-MADCSZMMSA-N -1 0 469.239 1.574 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@@H]2SC1 ZINC000002783438 554342811 /nfs/dbraw/zinc/34/28/11/554342811.db2.gz OSLSAIUPWGXNMX-KRTXAFLBSA-N -1 0 469.239 1.574 50 0 JDAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)c(C)n1 ZINC000002783705 554342988 /nfs/dbraw/zinc/34/29/88/554342988.db2.gz HIOKPWKVINOHFF-WBMJQRKESA-N -1 0 480.597 1.516 50 0 JDAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)c(C)n1 ZINC000002783706 554343077 /nfs/dbraw/zinc/34/30/77/554343077.db2.gz HIOKPWKVINOHFF-LRDDRELGSA-N -1 0 480.597 1.516 50 0 JDAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)c(C)n1 ZINC000002783704 554343167 /nfs/dbraw/zinc/34/31/67/554343167.db2.gz HIOKPWKVINOHFF-BLLLJJGKSA-N -1 0 480.597 1.516 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3SC2)s1 ZINC000002786837 554344874 /nfs/dbraw/zinc/34/48/74/554344874.db2.gz XZUNNOPKSCRFKC-TVQRCGJNSA-N -1 0 488.523 1.583 50 0 JDAARM Cn1cc(CNC(=O)c2c([N-]S(=O)(=O)c3ccc(Br)s3)cnn2C)cn1 ZINC000002804332 554355185 /nfs/dbraw/zinc/35/51/85/554355185.db2.gz RQLOTWANJWUUGK-UHFFFAOYSA-N -1 0 459.351 1.708 50 0 JDAARM C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000003881477 554471683 /nfs/dbraw/zinc/47/16/83/554471683.db2.gz APGDTXUMTIZLCJ-WRCNZEDTSA-N -1 0 460.523 1.973 50 0 JDAARM CC[C@H](C)[C@@H](NC(=O)CCC(=O)[O-])C(=O)N[C@@H](C)C(=O)Nc1ccc2c(C)cc(=O)oc2c1 ZINC000005273821 554488092 /nfs/dbraw/zinc/48/80/92/554488092.db2.gz JHJBNOSZSJDELK-QENPMARHSA-N -1 0 459.499 1.940 50 0 JDAARM COc1cc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3cccnc3)cc2)nc(OC)n1 ZINC000006088734 554503881 /nfs/dbraw/zinc/50/38/81/554503881.db2.gz NRHMAGHYJJUZQC-UHFFFAOYSA-N -1 0 474.524 1.816 50 0 JDAARM O=C(NCc1n[n-]c(=S)n1-c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000006498201 554546775 /nfs/dbraw/zinc/54/67/75/554546775.db2.gz PUGWCRNGVMEBIW-UHFFFAOYSA-N -1 0 459.553 1.881 50 0 JDAARM CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)[O-])c3c4c(c(=O)oc23)CCCC4)O1 ZINC000008764595 554665063 /nfs/dbraw/zinc/66/50/63/554665063.db2.gz JJEUAQBAJYFXKU-UHFFFAOYSA-N -1 0 472.494 1.471 50 0 biogenic JDAARM CC(C)C[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008789353 554681987 /nfs/dbraw/zinc/68/19/87/554681987.db2.gz ZLEALXAMZLVLPX-UAVUOLJFSA-N -1 0 483.525 1.063 50 0 biogenic JDAARM O=C(CSc1nc([O-])cc(=O)n1C1CCCC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000008825920 554714702 /nfs/dbraw/zinc/71/47/02/554714702.db2.gz OPLMETRNDHCARU-UHFFFAOYSA-N -1 0 494.595 1.816 50 0 JDAARM O=C([O-])C1=NO[C@@H]2[C@H]3C[C@H]([C@H]4C(=O)N(CCNc5ncc(C(F)(F)F)cc5Cl)C(=O)[C@H]43)[C@@H]12 ZINC000008873394 554770208 /nfs/dbraw/zinc/77/02/08/554770208.db2.gz VHWWMGQZRGACBA-HCTCIWCUSA-N -1 0 472.807 1.872 50 0 JDAARM Cc1c2cc3c(cc2oc(=O)c1CC(=O)NCC(=O)NCC(=O)[O-])OC1(CCCCC1)CC3 ZINC000008877730 554773110 /nfs/dbraw/zinc/77/31/10/554773110.db2.gz BMXIAZFCVHZECC-UHFFFAOYSA-N -1 0 456.495 1.989 50 0 biogenic JDAARM COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000008952448 554836031 /nfs/dbraw/zinc/83/60/31/554836031.db2.gz YRNJGNOEGRMQMA-WCJKSRRJSA-N -1 0 468.462 1.676 50 0 biogenic JDAARM Cc1ncc2c(c1O)[C@@H](c1c([O-])[nH]c(=O)n(-c3ccc(I)cc3)c1=O)OC2 ZINC000008964862 554839010 /nfs/dbraw/zinc/83/90/10/554839010.db2.gz KZVMIPMSYOUMCF-HNNXBMFYSA-N -1 0 479.230 1.865 50 0 biogenic JDAARM CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)[O-] ZINC000009007710 554860907 /nfs/dbraw/zinc/86/09/07/554860907.db2.gz ZZHGKGQIPZGFLE-CFYGNJEQSA-N -1 0 486.562 1.139 50 0 biogenic JDAARM Cc1ccccc1OC[C@H](O)Cn1c(N[C@H](Cc2ccccc2)C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000009089527 554890428 /nfs/dbraw/zinc/89/04/28/554890428.db2.gz HKGLZRDPSGOXDB-QZTJIDSGSA-N -1 0 493.520 1.279 50 0 JDAARM CC[C@@H](C)[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000009129346 554927360 /nfs/dbraw/zinc/92/73/60/554927360.db2.gz ZYLAIOQXVSYWNG-ZYJFZYNKSA-N -1 0 472.542 1.228 50 0 JDAARM CCCCn1c([O-])c([C@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O ZINC000009329728 555100565 /nfs/dbraw/zinc/10/05/65/555100565.db2.gz XRJZRPZEJUOIBO-MRXNPFEDSA-N -1 0 484.509 1.987 50 0 JDAARM COc1ccc(C(=O)NC(=S)N[N-]S(=O)(=O)c2ccc(Br)cc2)cc1OC ZINC000009373281 555134897 /nfs/dbraw/zinc/13/48/97/555134897.db2.gz RQSSCGDWMBOXCT-UHFFFAOYSA-N -1 0 474.358 1.964 50 0 JDAARM Cn1c2nc(SCc3nnn[n-]3)n(Cc3cccc(C(F)(F)F)c3)c2c(=O)n(C)c1=O ZINC000009410852 555177885 /nfs/dbraw/zinc/17/78/85/555177885.db2.gz VSVOVXDGONVHOZ-UHFFFAOYSA-N -1 0 452.422 1.306 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@@H]2SC1 ZINC000009431486 555200416 /nfs/dbraw/zinc/20/04/16/555200416.db2.gz NNNKHRNWGWLUHD-WBMJQRKESA-N -1 0 478.861 1.084 50 0 JDAARM CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000009431629 555200861 /nfs/dbraw/zinc/20/08/61/555200861.db2.gz ZHQZTOVPVWKESO-RVZJWNSFSA-N -1 0 470.935 1.406 50 0 JDAARM CCCn1c(=O)cc([O-])nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1OC ZINC000009441912 555213036 /nfs/dbraw/zinc/21/30/36/555213036.db2.gz BXYGPASMGNYHGE-UHFFFAOYSA-N -1 0 498.583 1.119 50 0 JDAARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2O)cc1 ZINC000009444225 555217109 /nfs/dbraw/zinc/21/71/09/555217109.db2.gz UEDOYFOCQNPQFJ-UHFFFAOYSA-N -1 0 470.525 1.391 50 0 JDAARM CN(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(=O)(=O)c1cccs1 ZINC000009468885 555249726 /nfs/dbraw/zinc/24/97/26/555249726.db2.gz PIDFTHHDJDEKCV-UHFFFAOYSA-N 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COC(=O)c1ccc(OC)c(Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)c1 ZINC000101418279 569797407 /nfs/dbraw/zinc/79/74/07/569797407.db2.gz JEHZWFJOCDLNOP-OALUTQOASA-N -1 0 454.439 1.992 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1=O ZINC000101455914 569797925 /nfs/dbraw/zinc/79/79/25/569797925.db2.gz IYJUESGCDGMGDF-INIZCTEOSA-N -1 0 464.434 1.666 50 0 JDAARM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(-c4ccccc4OC)c3=O)=NN2C(C)=O)c1 ZINC000101455875 569797943 /nfs/dbraw/zinc/79/79/43/569797943.db2.gz ZUXDLPUPGTZQRW-GOSISDBHSA-N -1 0 480.477 1.955 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(O)c(OC)c3)C2)c1=O ZINC000101455697 569798019 /nfs/dbraw/zinc/79/80/19/569798019.db2.gz UXYJLWLFXMSQIM-MRXNPFEDSA-N -1 0 496.476 1.660 50 0 JDAARM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3[O-])=NN2)cc(OC)c1OC ZINC000101762323 569803596 /nfs/dbraw/zinc/80/35/96/569803596.db2.gz FZTMBMCPHQNPMU-OAHLLOKOSA-N -1 0 452.467 1.755 50 0 JDAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccccc4OC)c(=O)c2=3)cc1 ZINC000102442302 569813208 /nfs/dbraw/zinc/81/32/08/569813208.db2.gz NSNBELDHQXAFNB-MOPGFXCFSA-N -1 0 451.439 1.804 50 0 JDAARM Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc(Cl)s3)cc21 ZINC000102476940 569813350 /nfs/dbraw/zinc/81/33/50/569813350.db2.gz HYWXONWEWFSFIR-UHFFFAOYSA-N -1 0 470.960 1.590 50 0 JDAARM COc1cc([C@@H](c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O ZINC000102486136 569813472 /nfs/dbraw/zinc/81/34/72/569813472.db2.gz UBPMQDDANBOVLF-LBPRGKRZSA-N -1 0 474.520 1.317 50 0 JDAARM COc1ccc(C(=O)NC2CCN(S(C)(=O)=O)CC2)cc1S(=O)(=O)[N-]c1ccc(C)cc1 ZINC000040030595 569814284 /nfs/dbraw/zinc/81/42/84/569814284.db2.gz PRPLLGUQTRWHGU-UHFFFAOYSA-N -1 0 481.596 1.958 50 0 JDAARM COC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(C(=O)OC)c4)c(=O)c2=3)cc1 ZINC000102829207 569824198 /nfs/dbraw/zinc/82/41/98/569824198.db2.gz VJNUXPCOCIULBU-MSOLQXFVSA-N -1 0 465.422 1.192 50 0 JDAARM COc1ccc(CN2CCN(S(=O)(=O)c3ccc(CC(=O)[O-])s3)CC2)c(OC)c1OC ZINC000049592564 569849409 /nfs/dbraw/zinc/84/94/09/569849409.db2.gz GXNABAHDMHRAIR-UHFFFAOYSA-N -1 0 470.569 1.908 50 0 JDAARM COC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4cccc(C(=O)OC)c4)c(=O)c2=3)cc1 ZINC000051330576 569852013 /nfs/dbraw/zinc/85/20/13/569852013.db2.gz VJNUXPCOCIULBU-QZTJIDSGSA-N -1 0 465.422 1.192 50 0 JDAARM COc1ccc([C@@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@@H](C(=O)[O-])[C@@]3(O4)C2=O)cc1 ZINC000105608996 569853268 /nfs/dbraw/zinc/85/32/68/569853268.db2.gz VVFJANWTFGRUSZ-AIFLQVKLSA-N -1 0 489.488 1.780 50 0 JDAARM NS(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000112297971 569861304 /nfs/dbraw/zinc/86/13/04/569861304.db2.gz KDOKTYRVSKWESB-ZNFPLGDCSA-N -1 0 475.504 1.338 50 0 JDAARM Cc1cc(C)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2C(=O)OC[C@@H]2CO[C@H](C)O2)n1 ZINC000221542457 569883759 /nfs/dbraw/zinc/88/37/59/569883759.db2.gz QYWPVXAIGJLAGJ-KBPBESRZSA-N -1 0 450.473 1.522 50 0 JDAARM COC(=O)c1[n-]n(C(C)(C)CC(C)=O)c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000226932047 570039471 /nfs/dbraw/zinc/03/94/71/570039471.db2.gz RUXWFTJDKZORHJ-DZGCQCFKSA-N -1 0 450.289 1.909 50 0 JDAARM O=C([O-])CN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@H]3Sc3[nH]c(=O)sc3[C@H]4c3ccccc3O)[C@@H]2C1=O ZINC000238923830 570047898 /nfs/dbraw/zinc/04/78/98/570047898.db2.gz PJLYTVQEDZKMFE-IMBWXPCOSA-N -1 0 458.517 1.700 50 0 JDAARM COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2CC3=C[C@H]4C[C@H](C(=O)[O-])[C@@]3(O4)C2=O)cc1 ZINC000239235351 570049617 /nfs/dbraw/zinc/04/96/17/570049617.db2.gz VVFJANWTFGRUSZ-UWHHFBIGSA-N -1 0 489.488 1.780 50 0 JDAARM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(C(=O)c2ccc(O)cc2)CC1 ZINC000240626740 570053089 /nfs/dbraw/zinc/05/30/89/570053089.db2.gz HIZOCKSFEJTMCX-UHFFFAOYSA-N -1 0 488.566 1.081 50 0 JDAARM COc1cc(OC)cc(N2C(=O)[C@@H]3SC(N)=C4C(=O)Oc5cc(O)ccc5[C@H]4[C@H]3C2=O)c1 ZINC000245309987 570063074 /nfs/dbraw/zinc/06/30/74/570063074.db2.gz GPLSOXZLBIFSLX-LZLYRXPVSA-N -1 0 454.460 1.887 50 0 JDAARM COc1cccc2c1OC(=O)C1=C(N)S[C@@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@H]3[C@H]21 ZINC000245313075 570063899 /nfs/dbraw/zinc/06/38/99/570063899.db2.gz ZNLYGRBFYCVFNC-ZQIUZPCESA-N -1 0 452.444 1.871 50 0 JDAARM O=C([O-])C1=NO[C@H]2[C@@H]1[C@@H]1C[C@H]2[C@@H]2C(=O)N(CCNc3ncc(C(F)(F)F)cc3Cl)C(=O)[C@@H]12 ZINC000247434340 570068138 /nfs/dbraw/zinc/06/81/38/570068138.db2.gz VHWWMGQZRGACBA-CEJZPIMWSA-N -1 0 472.807 1.872 50 0 JDAARM O=C([O-])CCN1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4[C@@H]3Sc3[nH]c(=O)sc3[C@@H]4c3cccnc3)[C@@H]2C1=O ZINC000247429642 570068185 /nfs/dbraw/zinc/06/81/85/570068185.db2.gz UEKYUIWOLDXTBV-OWQURJOFSA-N -1 0 457.533 1.779 50 0 JDAARM CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000252695394 570095125 /nfs/dbraw/zinc/09/51/25/570095125.db2.gz ZIAIJGKAYMWSLZ-DNCCFGNJSA-N -1 0 484.594 1.293 50 0 biogenic JDAARM COc1ccc([C@@H](CC(=O)NCCS(=O)(=O)N(C)C)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585513 570171068 /nfs/dbraw/zinc/17/10/68/570171068.db2.gz JMYUAZFXLUOIJZ-OAHLLOKOSA-N -1 0 498.554 1.209 50 0 JDAARM Cc1c(C)[n+]([O-])c([C@H](c2cnn(C)c2)c2c([O-])n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587484 570172146 /nfs/dbraw/zinc/17/21/46/570172146.db2.gz HKOGLFXTEPYQSN-GOSISDBHSA-N -1 0 450.499 1.319 50 0 JDAARM COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000001032445 194006383 /nfs/dbraw/zinc/00/63/83/194006383.db2.gz NXGZYFIVAGRSOH-UHFFFAOYSA-N -1 0 458.514 1.505 50 0 JDAARM COc1ccc2c(c1)c(Cc1c([O-])n(C)c(=O)n(C)c1=O)cn2S(=O)(=O)c1ccccc1 ZINC000001395472 194114731 /nfs/dbraw/zinc/11/47/31/194114731.db2.gz SFPZACPXVBKTKI-UHFFFAOYSA-N -1 0 455.492 1.581 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)Nc4ccc5c(c4)OCO5)CC3)nc21 ZINC000001872371 194151162 /nfs/dbraw/zinc/15/11/62/194151162.db2.gz IIVFVHGYLILBKI-UHFFFAOYSA-N -1 0 482.522 1.757 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccc(F)cc4)[C@H]3SC2)s1 ZINC000002805487 194165625 /nfs/dbraw/zinc/16/56/25/194165625.db2.gz JRNFYHIJGTUESO-RHSMWYFYSA-N -1 0 496.567 1.895 50 0 JDAARM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)OCc1ccccc1 ZINC000004552275 194391990 /nfs/dbraw/zinc/39/19/90/194391990.db2.gz QHPSWBYUIKSQHA-WOJBJXKFSA-N -1 0 452.467 1.765 50 0 JDAARM O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCOCC2)c1)N1CCOCC1 ZINC000009090301 194524839 /nfs/dbraw/zinc/52/48/39/194524839.db2.gz DTGVPMPSRVKCBU-UHFFFAOYSA-N -1 0 459.524 1.432 50 0 JDAARM Cn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](CO)NC(=O)c1ccccc1 ZINC000009594220 194792718 /nfs/dbraw/zinc/79/27/18/194792718.db2.gz GHUQLDHXHFAQCQ-INIZCTEOSA-N -1 0 455.496 1.708 50 0 JDAARM CCCn1c(N)c(C(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2cccs2)c(=O)[nH]c1=O ZINC000009959069 195037873 /nfs/dbraw/zinc/03/78/73/195037873.db2.gz WQOSVDRTGJNDHW-UHFFFAOYSA-N -1 0 492.535 1.431 50 0 JDAARM CSCC[C@@H](NC=O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000012654661 195077765 /nfs/dbraw/zinc/07/77/65/195077765.db2.gz LEMPYFYOMVTZIQ-KZNAEPCWSA-N -1 0 455.552 1.336 50 0 biogenic JDAARM C[C@@H](O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000012866370 195161678 /nfs/dbraw/zinc/16/16/78/195161678.db2.gz JHRIZYALDVJKKK-MNEFBYGVSA-N -1 0 477.558 1.311 50 0 biogenic JDAARM COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000012869982 195163148 /nfs/dbraw/zinc/16/31/48/195163148.db2.gz YRNJGNOEGRMQMA-ZMPRRUGASA-N -1 0 468.462 1.676 50 0 biogenic JDAARM CC(C)C[C@@H](C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012876719 195166547 /nfs/dbraw/zinc/16/65/47/195166547.db2.gz FRPIPAYRUDMHAV-HJLFYVSHSA-N -1 0 470.526 1.568 50 0 biogenic JDAARM CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000012884260 195169958 /nfs/dbraw/zinc/16/99/58/195169958.db2.gz SPAIHKGGLOXHPM-CZAAIQMYSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC[C@@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000012886265 195170526 /nfs/dbraw/zinc/17/05/26/195170526.db2.gz WXZHZRKNDDNTEA-ALGWMNEGSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC[C@@H](C)[C@H](NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@H](C)C(=O)[O-] ZINC000012888224 195171373 /nfs/dbraw/zinc/17/13/73/195171373.db2.gz WXZHZRKNDDNTEA-NBJYBMASSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CC1(C)CCc2c(cc(OCC(=O)NCC(=O)NCC(=O)[O-])c3c4c(c(=O)oc23)CCC4)O1 ZINC000012890440 195172532 /nfs/dbraw/zinc/17/25/32/195172532.db2.gz GQTIAAJCSVJETR-UHFFFAOYSA-N -1 0 458.467 1.081 50 0 biogenic JDAARM O=C([O-])[C@H](c1c[nH]c2ccc(Br)cc21)N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000020720680 195206381 /nfs/dbraw/zinc/20/63/81/195206381.db2.gz ZGEKNHFCSAVDLX-YWZLYKJASA-N -1 0 479.375 1.969 50 0 JDAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000020720684 195206640 /nfs/dbraw/zinc/20/66/40/195206640.db2.gz ZGEKNHFCSAVDLX-MGPUTAFESA-N -1 0 479.375 1.969 50 0 JDAARM O=C([O-])[C@@H](c1c[nH]c2ccc(Br)cc21)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 ZINC000020731337 195210304 /nfs/dbraw/zinc/21/03/04/195210304.db2.gz YVRSBIIDBLHHKE-CXAGYDPISA-N -1 0 456.362 1.861 50 0 JDAARM O=C(CNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2)NCc1ccco1 ZINC000020957065 195257054 /nfs/dbraw/zinc/25/70/54/195257054.db2.gz VBVUFZBCTIPIFG-UHFFFAOYSA-N -1 0 471.491 1.898 50 0 JDAARM COC(=O)/C=C/c1cc(OC)c(OC)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)c1 ZINC000058166954 195370378 /nfs/dbraw/zinc/37/03/78/195370378.db2.gz IOPJPWKPAGCLPF-RUDMXATFSA-N -1 0 456.498 1.338 50 0 JDAARM COc1ccc([C@@H](c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1OC ZINC000102876503 130348680 /nfs/dbraw/zinc/34/86/80/130348680.db2.gz MANRQWWAAPSHLX-ZDUSSCGKSA-N -1 0 488.547 1.620 50 0 JDAARM CC(C)C[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000017028213 519237459 /nfs/dbraw/zinc/23/74/59/519237459.db2.gz MQCNGVZUPDRISH-LADRWXRNSA-N -1 0 472.542 1.228 50 0 JDAARM CC(C)C[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C(=O)[O-])c1ccccc1 ZINC000008876396 519387021 /nfs/dbraw/zinc/38/70/21/519387021.db2.gz JVYYAGMSMPHHMR-AZUAARDMSA-N -1 0 466.494 1.163 50 0 biogenic JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H]2SC1 ZINC000008715741 519755199 /nfs/dbraw/zinc/75/51/99/519755199.db2.gz JGOLWJTXUMFBMK-NHYWBVRUSA-N -1 0 496.851 1.165 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@@H]2SC1 ZINC000002785568 520814418 /nfs/dbraw/zinc/81/44/18/520814418.db2.gz GXHGACBSIKLFMM-INWYIAFRSA-N -1 0 469.239 1.574 50 0 JDAARM CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2ccc(OC)nn2)cc1)C(F)(F)F ZINC000006110633 521173661 /nfs/dbraw/zinc/17/36/61/521173661.db2.gz MJQPWOVXYQYSNY-QGZVFWFLSA-N -1 0 491.448 1.656 50 0 JDAARM CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1[N-]S(=O)(=O)c1cn(C)cn1 ZINC000008622476 521445712 /nfs/dbraw/zinc/44/57/12/521445712.db2.gz MGMNVEXTNSQUHD-UHFFFAOYSA-N -1 0 457.505 1.448 50 0 JDAARM COC(=O)c1cc(Br)ccc1S(=O)(=O)[N-]c1ccc(OC)c(S(N)(=O)=O)c1 ZINC000012507983 521800822 /nfs/dbraw/zinc/80/08/22/521800822.db2.gz IPMQJZXVUUXTLT-UHFFFAOYSA-N -1 0 479.330 1.693 50 0 JDAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@H]2CCCO2)c1 ZINC000014870467 521982843 /nfs/dbraw/zinc/98/28/43/521982843.db2.gz OMXXCQFGLKCGPV-OAHLLOKOSA-N -1 0 476.507 1.969 50 0 JDAARM COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)[N-]c2ccccc2C(=O)NC[C@@H]2CCCO2)c1 ZINC000014870465 521983461 /nfs/dbraw/zinc/98/34/61/521983461.db2.gz OMXXCQFGLKCGPV-HNNXBMFYSA-N -1 0 476.507 1.969 50 0 JDAARM CCc1nnc(NC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)s1 ZINC000021537352 522761316 /nfs/dbraw/zinc/76/13/16/522761316.db2.gz ZFVBBNPMQCFSHC-UHFFFAOYSA-N -1 0 457.497 1.958 50 0 JDAARM COCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253193 523326937 /nfs/dbraw/zinc/32/69/37/523326937.db2.gz FNNILCBQJKKOSE-UHFFFAOYSA-N -1 0 490.582 1.460 50 0 JDAARM COCCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259883 523327190 /nfs/dbraw/zinc/32/71/90/523327190.db2.gz XJUYBDQRSMRLKO-UHFFFAOYSA-N -1 0 490.582 1.460 50 0 JDAARM CN(Cc1n[nH]c(=O)[n-]1)C(=O)C[C@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000014889524 523544447 /nfs/dbraw/zinc/54/44/47/523544447.db2.gz NHFWPHUZEUPMQZ-RUZDIDTESA-N -1 0 459.506 1.973 50 0 JDAARM CC[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)n1nc(C)c(Cl)c1C ZINC000022707097 523790728 /nfs/dbraw/zinc/79/07/28/523790728.db2.gz ZHQZTOVPVWKESO-DFHBCGBQSA-N -1 0 470.935 1.406 50 0 JDAARM CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]12)n1nc(C)c(Cl)c1C ZINC000022707091 523795746 /nfs/dbraw/zinc/79/57/46/523795746.db2.gz ZHQZTOVPVWKESO-IAISJRAMSA-N -1 0 470.935 1.406 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(F)c2)CC1 ZINC000033253294 523893780 /nfs/dbraw/zinc/89/37/80/523893780.db2.gz ARYUYBRIJAHUBU-UHFFFAOYSA-N -1 0 494.545 1.209 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)cc2C(=O)[O-])CC1 ZINC000033253201 523894457 /nfs/dbraw/zinc/89/44/57/523894457.db2.gz KIZDUBJWBQYLSZ-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@]([N-]c2ncccn2)(C(F)(F)F)C(=O)N3)cc1OC ZINC000012371323 523985796 /nfs/dbraw/zinc/98/57/96/523985796.db2.gz NQOVCEUCOMZOTA-FQEVSTJZSA-N -1 0 492.414 1.408 50 0 JDAARM Cc1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n(C)n1 ZINC000002782752 524127455 /nfs/dbraw/zinc/12/74/55/524127455.db2.gz FMFBTRUGXDXQGH-IAQYHMDHSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1cccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033078792 524218608 /nfs/dbraw/zinc/21/86/08/524218608.db2.gz QBFUTGNAFFABDL-UHFFFAOYSA-N -1 0 466.538 1.926 50 0 JDAARM Cc1cccc(NC(=O)CN2CCN(c3ccc(NS(=O)(=O)N(C)C)cc3C(=O)[O-])CC2)c1 ZINC000033253204 524595826 /nfs/dbraw/zinc/59/58/26/524595826.db2.gz XKKQYGGNEIUJQZ-UHFFFAOYSA-N -1 0 475.571 1.672 50 0 JDAARM Cc1cccc(OC[C@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020502260 524765085 /nfs/dbraw/zinc/76/50/85/524765085.db2.gz HOMPIOITYIIZHA-IEBWSBKVSA-N -1 0 493.520 1.692 50 0 JDAARM COc1ccc(OC)c(-n2c(=O)[nH]c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)c1 ZINC000020412012 524795634 /nfs/dbraw/zinc/79/56/34/524795634.db2.gz DASJISXLJJGJHL-IBGZPJMESA-N -1 0 483.477 1.563 50 0 biogenic JDAARM C[C@H](O)[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000012759026 525830087 /nfs/dbraw/zinc/83/00/87/525830087.db2.gz LPMMFLLUYCTOOZ-LKFCYVNXSA-N -1 0 472.869 1.710 50 0 JDAARM Cc1ccc(-c2nnc(CCC(=O)N3CCN(CC(=O)N4CCCC4)CC3)c(=O)[n-]2)cc1Cl ZINC000034767805 525843328 /nfs/dbraw/zinc/84/33/28/525843328.db2.gz YPKQUIIRHPJSIJ-UHFFFAOYSA-N -1 0 472.977 1.905 50 0 JDAARM O=C(CSC(=S)N1CCOCC1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000002437375 527009759 /nfs/dbraw/zinc/00/97/59/527009759.db2.gz NXTZFRPWVCZBPQ-UHFFFAOYSA-N -1 0 453.571 1.566 50 0 JDAARM Cn1c2nc(SCCC(=O)[O-])n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008934469 527122512 /nfs/dbraw/zinc/12/25/12/527122512.db2.gz MLKGJCTWHIGYCC-NSHDSACASA-N -1 0 454.892 1.083 50 0 JDAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2C1=O ZINC000000942862 553877885 /nfs/dbraw/zinc/87/78/85/553877885.db2.gz OJBOOMQKBGEOBM-ZDUSSCGKSA-N -1 0 451.464 1.901 50 0 JDAARM Cn1c2nc(SCCC(=O)[O-])n(C[C@H](O)COc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000002217325 554098617 /nfs/dbraw/zinc/09/86/17/554098617.db2.gz KXFYMHFFDFYYLP-AWEZNQCLSA-N -1 0 470.507 1.583 50 0 JDAARM COc1ccc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc1OC ZINC000002409132 554190658 /nfs/dbraw/zinc/19/06/58/554190658.db2.gz TWHUOUGFJKBRQL-ZCXUNETKSA-N -1 0 464.459 1.184 50 0 JDAARM Cc1ccc(OC[C@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000002449738 554216692 /nfs/dbraw/zinc/21/66/92/554216692.db2.gz KLWVTIAGALPKIH-MJGOQNOKSA-N -1 0 493.520 1.279 50 0 JDAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3nccs3)[n-]c2=O)cc1OC ZINC000002712633 554298111 /nfs/dbraw/zinc/29/81/11/554298111.db2.gz SKMNHPIYEBVULJ-UHFFFAOYSA-N -1 0 462.513 1.809 50 0 JDAARM CCc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[n-]2)s1 ZINC000002712634 554298426 /nfs/dbraw/zinc/29/84/26/554298426.db2.gz NRWBVAWFJFUUMI-UHFFFAOYSA-N -1 0 491.555 1.766 50 0 JDAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)cn1 ZINC000002731519 554315948 /nfs/dbraw/zinc/31/59/48/554315948.db2.gz XUTIBJKQVLMYNY-IAQYHMDHSA-N -1 0 466.570 1.207 50 0 JDAARM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1nn(C)cc1I)CCC3 ZINC000002774790 554338500 /nfs/dbraw/zinc/33/85/00/554338500.db2.gz IXWJMTCISQTRQP-UHFFFAOYSA-N -1 0 455.281 1.977 50 0 JDAARM Cn1ccc(-c2nnc(S[C@@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)n2C[C@@H]2CCCO2)n1 ZINC000002781916 554342554 /nfs/dbraw/zinc/34/25/54/554342554.db2.gz KVBFLEASTBHZIS-DOTOQJQBSA-N -1 0 482.522 1.980 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(C)nn(C)c4C)[C@H]3SC2)s1 ZINC000002782826 554342704 /nfs/dbraw/zinc/34/27/04/554342704.db2.gz JCJSGYYIOAZHCK-MLGOLLRUSA-N -1 0 480.597 1.341 50 0 JDAARM CCn1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)c(C)n1 ZINC000002783703 554343047 /nfs/dbraw/zinc/34/30/47/554343047.db2.gz HIOKPWKVINOHFF-MLGOLLRUSA-N -1 0 480.597 1.516 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4c(Cl)cnn4C)[C@H]3SC2)s1 ZINC000002807912 554357779 /nfs/dbraw/zinc/35/77/79/554357779.db2.gz ICNVDZSUZUOYKK-YMTOWFKASA-N -1 0 486.988 1.378 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(Cl)cnn4C)[C@@H]3SC2)s1 ZINC000002807909 554357856 /nfs/dbraw/zinc/35/78/56/554357856.db2.gz ICNVDZSUZUOYKK-XPTSAGLGSA-N -1 0 486.988 1.378 50 0 JDAARM 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 554365929 /nfs/dbraw/zinc/36/59/29/554365929.db2.gz GPNZQJDAYNOQGY-AWEZNQCLSA-N -1 0 483.015 1.867 50 0 JDAARM NC(=O)C1CCN(C(=O)c2ccc3c(c2)[n-]c(=S)n(CCCN2CCCC2=O)c3=O)CC1 ZINC000002970737 554414123 /nfs/dbraw/zinc/41/41/23/554414123.db2.gz OZQAJCKQULRLCI-UHFFFAOYSA-N -1 0 457.556 1.409 50 0 JDAARM CCOC(=O)[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3CC)O[C@@H]1C(=O)OCC ZINC000006576959 554552124 /nfs/dbraw/zinc/55/21/24/554552124.db2.gz WMTMXUWRLUWLAX-UGSOOPFHSA-N -1 0 450.419 1.721 50 0 JDAARM COc1ccc([C@H](CC(=O)NCC(=O)[O-])NC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC ZINC000008764240 554664641 /nfs/dbraw/zinc/66/46/41/554664641.db2.gz FYJACFFLLHIYAH-KRWDZBQOSA-N -1 0 484.461 1.637 50 0 biogenic JDAARM CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)c2ccccc2n(C)c1=O)C(=O)[O-] ZINC000008790206 554683267 /nfs/dbraw/zinc/68/32/67/554683267.db2.gz BSUTZRMEUIRFJE-HKUYNNGSSA-N -1 0 455.536 1.807 50 0 biogenic JDAARM COc1cc2oc(=O)c(CC(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(=O)[O-])c(C)c2cc1OC ZINC000008790479 554683786 /nfs/dbraw/zinc/68/37/86/554683786.db2.gz MXAGJZPOSARCKA-WFASDCNBSA-N -1 0 480.539 1.488 50 0 biogenic JDAARM CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)[O-])CC1 ZINC000008917712 554813313 /nfs/dbraw/zinc/81/33/13/554813313.db2.gz ZHNWWKVVMJLGMQ-HOTGVXAUSA-N -1 0 457.593 1.947 50 0 biogenic JDAARM CSC[C@H](NC(=O)C1CCN(C(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)CC1)C(=O)[O-] ZINC000008918185 554814387 /nfs/dbraw/zinc/81/43/87/554814387.db2.gz CXJQXYAAMSVVIP-OALUTQOASA-N -1 0 499.655 1.469 50 0 biogenic JDAARM Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N2CCC(C(=O)N(C)CC(=O)[O-])CC2)cc1 ZINC000008918242 554814393 /nfs/dbraw/zinc/81/43/93/554814393.db2.gz AZQHUAVFNCVDDR-IBGZPJMESA-N -1 0 467.588 1.470 50 0 biogenic JDAARM Cn1c2nc(SCCC(=O)[O-])n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000008934470 554829094 /nfs/dbraw/zinc/82/90/94/554829094.db2.gz MLKGJCTWHIGYCC-LLVKDONJSA-N -1 0 454.892 1.083 50 0 JDAARM CC1=NN(CC(=O)[O-])c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 ZINC000008992337 554853326 /nfs/dbraw/zinc/85/33/26/554853326.db2.gz CJCPJZUHFVVXGS-UHFFFAOYSA-N -1 0 451.270 1.532 50 0 JDAARM CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009088670 554890263 /nfs/dbraw/zinc/89/02/63/554890263.db2.gz URRKMQLPTFPVJH-YSSFQJQWSA-N -1 0 480.521 1.616 50 0 biogenic JDAARM CSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009109619 554898043 /nfs/dbraw/zinc/89/80/43/554898043.db2.gz SDWVSIFDQKGCHO-OALUTQOASA-N -1 0 466.519 1.887 50 0 biogenic JDAARM O=C([O-])[C@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccccc1 ZINC000009129061 554926870 /nfs/dbraw/zinc/92/68/70/554926870.db2.gz RQLCIAHHHCHABM-CWZMJNCASA-N -1 0 492.532 1.555 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@@H](C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000009210351 554979839 /nfs/dbraw/zinc/97/98/39/554979839.db2.gz GGSBIGVPZXFKJQ-YJBOKZPZSA-N -1 0 453.561 1.126 50 0 JDAARM Cn1c(CNC(=O)c2ccc3c(c2)OCO3)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000009260668 555035506 /nfs/dbraw/zinc/03/55/06/555035506.db2.gz MDQDYKSGGSBHFT-UHFFFAOYSA-N -1 0 469.479 1.903 50 0 JDAARM CSCC[C@H](NC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)C(=O)[O-] ZINC000009306170 555079131 /nfs/dbraw/zinc/07/91/31/555079131.db2.gz WFCAODYMIJBZIQ-ZDUSSCGKSA-N -1 0 458.587 1.415 50 0 JDAARM COC(=O)c1[n-]n(C(C)(C)CC(C)=O)c2c(O)n(-c3ccccc3Br)c(=O)c1-2 ZINC000009310018 555085524 /nfs/dbraw/zinc/08/55/24/555085524.db2.gz RUXWFTJDKZORHJ-UKRRQHHQSA-N -1 0 450.289 1.909 50 0 JDAARM C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009318627 555093690 /nfs/dbraw/zinc/09/36/90/555093690.db2.gz DITRIBBCCIYTHU-YSSFQJQWSA-N -1 0 478.505 1.054 50 0 biogenic JDAARM C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009332145 555101382 /nfs/dbraw/zinc/10/13/82/555101382.db2.gz ZLAZNVPHQKUBBK-YRVVQQKDSA-N -1 0 491.504 1.049 50 0 biogenic JDAARM COC(=O)c1cn(-c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc(C(=O)OC)c1=O ZINC000009356540 555121912 /nfs/dbraw/zinc/12/19/12/555121912.db2.gz KRJIPXDMOCJDMI-UHFFFAOYSA-N -1 0 458.452 1.310 50 0 JDAARM O=C(CNC(=O)c1ccc(N2CCCC2=O)cc1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009367425 555129474 /nfs/dbraw/zinc/12/94/74/555129474.db2.gz OBLYBGNXDMZLPX-UHFFFAOYSA-N -1 0 494.533 1.773 50 0 JDAARM CC[C@H](C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12)n1nc(C)c(Cl)c1C ZINC000009431624 555200607 /nfs/dbraw/zinc/20/06/07/555200607.db2.gz ZHQZTOVPVWKESO-UVBSCNOISA-N -1 0 470.935 1.406 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)Cn3nc(C)c(Cl)c3C)[C@@H]2SC1 ZINC000013138972 555336001 /nfs/dbraw/zinc/33/60/01/555336001.db2.gz GLWRNZFZGQSOCS-GJCBIIGPSA-N -1 0 470.935 1.091 50 0 JDAARM Cn1c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357629 555384651 /nfs/dbraw/zinc/38/46/51/555384651.db2.gz PGDHAVPYQBCREH-UHFFFAOYSA-N -1 0 471.539 1.299 50 0 JDAARM Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000013405547 555396598 /nfs/dbraw/zinc/39/65/98/555396598.db2.gz KPWWZEUFQHZVJA-MLGOLLRUSA-N -1 0 477.568 1.103 50 0 JDAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccc(OC)c(OC)c4)c(=O)c2=3)cc1 ZINC000009675722 555400391 /nfs/dbraw/zinc/40/03/91/555400391.db2.gz FWNIKQHGBXDTAJ-UXHICEINSA-N -1 0 481.465 1.812 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)c1 ZINC000009703943 555428870 /nfs/dbraw/zinc/42/88/70/555428870.db2.gz DJPRLDRQTBCRET-UHFFFAOYSA-N -1 0 468.491 1.946 50 0 JDAARM O=C(c1cnn(C(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1)c1cc(F)ccc1[O-] ZINC000009766677 555491212 /nfs/dbraw/zinc/49/12/12/555491212.db2.gz BYVXXOGSGDGLHK-UHFFFAOYSA-N -1 0 459.455 1.668 50 0 JDAARM COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000013693101 555587972 /nfs/dbraw/zinc/58/79/72/555587972.db2.gz LFAWRPLNNWXDQR-UHFFFAOYSA-N -1 0 468.509 1.927 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)cc1OC ZINC000013733924 555605136 /nfs/dbraw/zinc/60/51/36/555605136.db2.gz KSTZRCRCBXNEFK-LBPRGKRZSA-N -1 0 470.525 1.826 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1C(=O)OC ZINC000013736243 555606085 /nfs/dbraw/zinc/60/60/85/555606085.db2.gz ZOXUYMWWXQTTGW-UHFFFAOYSA-N -1 0 468.509 1.739 50 0 JDAARM C[C@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O ZINC000010188079 555644450 /nfs/dbraw/zinc/64/44/50/555644450.db2.gz RUCUIANBJQFPHX-CYBMUJFWSA-N -1 0 487.519 1.449 50 0 JDAARM COc1c2c(cc3c1[C@@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000020113071 555650481 /nfs/dbraw/zinc/65/04/81/555650481.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N -1 0 479.489 1.830 50 0 biogenic JDAARM C[C@@H](OC(=O)c1ccccc1[N-]S(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000010265734 555664759 /nfs/dbraw/zinc/66/47/59/555664759.db2.gz PJNWGRKMHFIETD-CYBMUJFWSA-N -1 0 469.541 1.492 50 0 JDAARM O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1O)Nc1ccc(F)cc1 ZINC000020559582 555810638 /nfs/dbraw/zinc/81/06/38/555810638.db2.gz QZAYMKCRIBXTCX-WMLDXEAASA-N -1 0 499.480 1.319 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)cc1OC ZINC000011858349 555838158 /nfs/dbraw/zinc/83/81/58/555838158.db2.gz AZNSVJKTGLDKRH-UHFFFAOYSA-N -1 0 456.498 1.580 50 0 JDAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(NC(C)=O)cc1 ZINC000011858357 555838241 /nfs/dbraw/zinc/83/82/41/555838241.db2.gz MEBUFIIGJZUERQ-UHFFFAOYSA-N -1 0 453.498 1.521 50 0 JDAARM Cc1cc(=O)oc2cc(OCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])ccc12 ZINC000011866863 555842788 /nfs/dbraw/zinc/84/27/88/555842788.db2.gz WLILIFQXMXYLNA-KXBFYZLASA-N -1 0 452.463 1.797 50 0 JDAARM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)CCS2(=O)=O)ccc1OC ZINC000011906429 555854164 /nfs/dbraw/zinc/85/41/64/555854164.db2.gz CWHKBMWMMILTBG-UHFFFAOYSA-N -1 0 468.509 1.739 50 0 JDAARM CCOc1ccc(N2C[C@H](NC(=O)Nc3ccc(S(=O)(=O)[N-]C(C)=O)cc3)CC2=O)cc1 ZINC000012180206 555934680 /nfs/dbraw/zinc/93/46/80/555934680.db2.gz HMKBNRVKJNTCSC-MRXNPFEDSA-N -1 0 460.512 1.837 50 0 JDAARM Cn1ccc(-c2nnc(S[C@H]3CC(=O)N(c4cccc(C(=O)[O-])c4)C3=O)n2C[C@@H]2CCCO2)n1 ZINC000022739308 555948644 /nfs/dbraw/zinc/94/86/44/555948644.db2.gz KVBFLEASTBHZIS-RDJZCZTQSA-N -1 0 482.522 1.980 50 0 JDAARM CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[O-] ZINC000015721447 555956010 /nfs/dbraw/zinc/95/60/10/555956010.db2.gz XTQNFOCBPUXJCS-JKQORVJESA-N -1 0 472.608 1.977 50 0 in-vitro JDAARM COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc2c(cc1N1CCOCC1)n(C)c(=O)c(=O)n2C ZINC000015733665 555979083 /nfs/dbraw/zinc/97/90/83/555979083.db2.gz CVGWXVYZUBNCDY-UHFFFAOYSA-N -1 0 494.957 1.537 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1cccc(NC(=O)c2ccc3c(=O)n(C)c(=O)n(C)c3n2)c1 ZINC000012521095 555992390 /nfs/dbraw/zinc/99/23/90/555992390.db2.gz JLVCEIZQQNSMJC-UHFFFAOYSA-N -1 0 495.517 1.694 50 0 JDAARM COCCOc1cc(NS(=O)(=O)c2cccc(S(C)(=O)=O)c2)c(C(=O)[O-])cc1OC ZINC000012526330 555994776 /nfs/dbraw/zinc/99/47/76/555994776.db2.gz DOOYPMDYIZAEQB-UHFFFAOYSA-N -1 0 459.498 1.623 50 0 JDAARM Cc1c(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)c(=O)n(-c2ccccc2)n1C ZINC000022990087 555995694 /nfs/dbraw/zinc/99/56/94/555995694.db2.gz YHOLNIUIIVKMFD-UHFFFAOYSA-N -1 0 472.479 1.095 50 0 JDAARM C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C1=O ZINC000023079009 556006243 /nfs/dbraw/zinc/00/62/43/556006243.db2.gz RQJLDXOKFGOXTD-QFIPXVFZSA-N -1 0 480.506 1.683 50 0 JDAARM CS(=O)(=O)[N-]c1nc2ccc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)cc2s1 ZINC000015861984 556034575 /nfs/dbraw/zinc/03/45/75/556034575.db2.gz FTKJBADSXXVYPM-UHFFFAOYSA-N -1 0 487.629 1.659 50 0 JDAARM CC[C@@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000015971339 556096728 /nfs/dbraw/zinc/09/67/28/556096728.db2.gz ZYLAIOQXVSYWNG-ALIKPJSESA-N -1 0 472.542 1.228 50 0 JDAARM CC[C@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000015998897 556103867 /nfs/dbraw/zinc/10/38/67/556103867.db2.gz XFMFHVKAVKURQZ-FCEWJHQRSA-N -1 0 467.588 1.516 50 0 JDAARM COc1ccc([C@H](CC(=O)NCC(=O)[O-])NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1OC ZINC000012895685 556125377 /nfs/dbraw/zinc/12/53/77/556125377.db2.gz XRRLLEXTQGALNX-SFHVURJKSA-N -1 0 498.488 1.815 50 0 biogenic JDAARM Cc1ccc(S(=O)(=O)N2CCN([C@@H]3CC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)CC2)cc1C ZINC000024527601 556133567 /nfs/dbraw/zinc/13/35/67/556133567.db2.gz FXUVYSUWROAVDR-HXUWFJFHSA-N -1 0 471.535 1.640 50 0 JDAARM CC(=O)OC[C@@H]1O[C@H](OCc2ccccc2)[C@@H](OC(C)=O)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1OC(C)=O ZINC000025668689 556229096 /nfs/dbraw/zinc/22/90/96/556229096.db2.gz VINHSFCPOKEYLJ-VMXHOPILSA-N -1 0 491.415 1.402 50 0 JDAARM CCOc1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@H]23)cc1OCC ZINC000019626314 556358623 /nfs/dbraw/zinc/35/86/23/556358623.db2.gz KFWUQCRRYHKJHA-OXQOHEQNSA-N -1 0 464.496 1.399 50 0 JDAARM CCOc1ccc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(COC(C)=O)CS[C@@H]23)cc1OCC ZINC000019626299 556358661 /nfs/dbraw/zinc/35/86/61/556358661.db2.gz KFWUQCRRYHKJHA-JXFKEZNVSA-N -1 0 464.496 1.399 50 0 JDAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031772992 556403508 /nfs/dbraw/zinc/40/35/08/556403508.db2.gz LUEMNNRDWFOSKR-INIZCTEOSA-N -1 0 475.566 1.465 50 0 JDAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[NH+]1CCN(CC(=O)N2CCCC2)CC1 ZINC000031818361 556407768 /nfs/dbraw/zinc/40/77/68/556407768.db2.gz MONMAHLZYKIINR-HSZRJFAPSA-N -1 0 485.541 1.337 50 0 JDAARM COc1c2c(c([N-]S(=O)(=O)CCN3C(=O)c4ccccc4C3=O)c3c1CN(C)CC3)OCO2 ZINC000032124486 556427220 /nfs/dbraw/zinc/42/72/20/556427220.db2.gz AMKMPWULCLKDOQ-UHFFFAOYSA-N -1 0 473.507 1.450 50 0 biogenic JDAARM COC(=O)c1c(C)oc(C)c1S(=O)(=O)[N-]c1ccccc1C(=O)N1CCC(C(N)=O)CC1 ZINC000032596081 556449393 /nfs/dbraw/zinc/44/93/93/556449393.db2.gz FFTNUHNGWVVWLS-UHFFFAOYSA-N -1 0 463.512 1.821 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cn(C)c(=O)[nH]c3=O)ccc2OC)cc1 ZINC000032913666 556538302 /nfs/dbraw/zinc/53/83/02/556538302.db2.gz AOIMDVJYOASVKC-UHFFFAOYSA-N -1 0 460.468 1.144 50 0 JDAARM O=C([O-])c1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)c(NC(=O)c2ccccc2F)c1 ZINC000032946848 556562032 /nfs/dbraw/zinc/56/20/32/556562032.db2.gz XETNKRGUNXIXJX-UHFFFAOYSA-N -1 0 470.501 1.757 50 0 JDAARM CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)[O-] ZINC000229926149 560036078 /nfs/dbraw/zinc/03/60/78/560036078.db2.gz ZZHGKGQIPZGFLE-CMNPEQBISA-N -1 0 486.562 1.139 50 0 biogenic,in-vitro JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)Cn3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007513 563121864 /nfs/dbraw/zinc/12/18/64/563121864.db2.gz GLWRNZFZGQSOCS-CCNVSQGKSA-N -1 0 470.935 1.091 50 0 JDAARM CCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000064580624 569620592 /nfs/dbraw/zinc/62/05/92/569620592.db2.gz VCBDFBGHFBCSRH-UHFFFAOYSA-N -1 0 478.546 1.973 50 0 JDAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])cc1 ZINC000064589317 569620777 /nfs/dbraw/zinc/62/07/77/569620777.db2.gz VUEXPPSAFOIHKW-UHFFFAOYSA-N -1 0 466.538 1.926 50 0 JDAARM COCCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)c(C(=O)[O-])c2)CC1 ZINC000064590252 569621251 /nfs/dbraw/zinc/62/12/51/569621251.db2.gz JNLPVDMLLNMHPO-UHFFFAOYSA-N -1 0 484.553 1.920 50 0 JDAARM COc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)cc2C(=O)[O-])cc1 ZINC000064590257 569621293 /nfs/dbraw/zinc/62/12/93/569621293.db2.gz YQOUZVNNZILVMM-UHFFFAOYSA-N -1 0 482.537 1.627 50 0 JDAARM CCOC(=O)N1CCN(C(=O)CCc2nnc(-c3ccc(OCCOC)c(OC)c3)[n-]c2=O)CC1 ZINC000034767195 569658644 /nfs/dbraw/zinc/65/86/44/569658644.db2.gz FOJQBBSNUHUPRA-UHFFFAOYSA-N -1 0 489.529 1.511 50 0 JDAARM O=C(c1nc(-c2csc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)no1)N1CCOCC1 ZINC000065097554 569661290 /nfs/dbraw/zinc/66/12/90/569661290.db2.gz PEGRIFOVBSCLSM-UHFFFAOYSA-N -1 0 464.481 1.800 50 0 JDAARM Cc1ccc([C@@H](CNC(=O)c2sccc2S(=O)(=O)[N-]c2cnn(C)c2)N2CCOCC2)o1 ZINC000065564994 569675875 /nfs/dbraw/zinc/67/58/75/569675875.db2.gz XFUYSCHFPYTIFX-MRXNPFEDSA-N -1 0 479.584 1.987 50 0 JDAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000035678166 569706510 /nfs/dbraw/zinc/70/65/10/569706510.db2.gz BHZXIKVQEXLQCR-BZLDKRAPSA-N -1 0 471.510 1.929 50 0 JDAARM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)nc1 ZINC000095857708 569729343 /nfs/dbraw/zinc/72/93/43/569729343.db2.gz VFGLGDBNYKKACE-UHFFFAOYSA-N -1 0 462.553 1.816 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C)c(Cl)c3C)[C@H]2SC1 ZINC000036007468 569747629 /nfs/dbraw/zinc/74/76/29/569747629.db2.gz QBYLKYAIZJNCJE-IJPZITHUSA-N -1 0 456.908 1.016 50 0 JDAARM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[NH+]3CCN(CC(=O)N4CCCC4)CC3)c2c1 ZINC000036357687 569771991 /nfs/dbraw/zinc/77/19/91/569771991.db2.gz XCXZBCZEYCZBPN-QHCPKHFHSA-N -1 0 485.541 1.337 50 0 JDAARM COc1ccc2c(c1)c([C@H](C(=O)[O-])[NH+]1CCN(CC(=O)N3CCCC3)CC1)cn2CC(=O)[O-] ZINC000036365216 569772924 /nfs/dbraw/zinc/77/29/24/569772924.db2.gz AKCZYPFNHNJNQH-JOCHJYFZSA-N -1 0 458.515 1.100 50 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457.593 1.947 50 0 biogenic JDAARM CCCc1nnc(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3F)CC2)n1CC(=O)[O-] ZINC000012775101 195120196 /nfs/dbraw/zinc/12/01/96/195120196.db2.gz CMDQGLCTBBFBEP-UHFFFAOYSA-N -1 0 485.563 1.080 50 0 JDAARM CC[C@H](C)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N(C)CC(=O)[O-])CC1 ZINC000012867020 195161973 /nfs/dbraw/zinc/16/19/73/195161973.db2.gz XHDMZPRSSGUXHS-JXFKEZNVSA-N -1 0 467.588 1.470 50 0 biogenic JDAARM CC(C)C[C@@H](C(=O)N[C@H](CC(N)=O)C(=O)[O-])N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012876764 195166576 /nfs/dbraw/zinc/16/65/76/195166576.db2.gz ZLEALXAMZLVLPX-KCYKTTMJSA-N -1 0 483.525 1.063 50 0 biogenic JDAARM CC(C)[C@@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012879861 195167662 /nfs/dbraw/zinc/16/76/62/195167662.db2.gz BVOCOEGSXDHYGO-NWVPUUQRSA-N -1 0 456.499 1.178 50 0 biogenic JDAARM CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000012885135 195170225 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/nfs/dbraw/zinc/37/94/65/522379465.db2.gz WXZHZRKNDDNTEA-RFZJPIJTSA-N -1 0 494.548 1.594 50 0 biogenic JDAARM CN(Cc1n[nH]c(=O)[n-]1)C(=O)C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(=O)N(C2CC2)C1=O ZINC000014889522 523544385 /nfs/dbraw/zinc/54/43/85/523544385.db2.gz NHFWPHUZEUPMQZ-VWLOTQADSA-N -1 0 459.506 1.973 50 0 JDAARM COCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260884 523892361 /nfs/dbraw/zinc/89/23/61/523892361.db2.gz NGNHRYQFPIUMRA-UHFFFAOYSA-N -1 0 469.542 1.556 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2C)CC1 ZINC000033253295 523893686 /nfs/dbraw/zinc/89/36/86/523893686.db2.gz KOUSUUWERVWUNC-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)Cc3cccs3)c(C(=O)[O-])c2)CC1 ZINC000045967758 523894411 /nfs/dbraw/zinc/89/44/11/523894411.db2.gz JHENAZLRXWYMKM-UHFFFAOYSA-N -1 0 460.556 1.512 50 0 JDAARM Cc1cccc(OC[C@@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020502256 524758185 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0 470.501 1.757 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cn(C)nc4C)[C@H]3SC2)s1 ZINC000002782648 526382412 /nfs/dbraw/zinc/38/24/12/526382412.db2.gz OKZBUYHYBIHDNS-XHDPSFHLSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4nn(C)cc4Cl)[C@@H]3SC2)s1 ZINC000002739501 526382442 /nfs/dbraw/zinc/38/24/42/526382442.db2.gz YBLLSUDFFKHEQK-YGRLFVJLSA-N -1 0 486.988 1.378 50 0 JDAARM Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000013405542 527082185 /nfs/dbraw/zinc/08/21/85/527082185.db2.gz KPWWZEUFQHZVJA-WBMJQRKESA-N -1 0 477.568 1.103 50 0 JDAARM O=c1c2[n-][nH]n(Cc3nc(-c4ccc5c(c4)OCO5)no3)c=2c(=O)n1-c1ccc2c(c1)OCO2 ZINC000048986653 527110294 /nfs/dbraw/zinc/11/02/94/527110294.db2.gz VXYALICJXDDGIB-QZTJIDSGSA-N -1 0 462.378 1.687 50 0 JDAARM Cn1c2ccccc2n(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)c1=O ZINC000014731683 527112766 /nfs/dbraw/zinc/11/27/66/527112766.db2.gz LQFHAUZTGXSTKB-UHFFFAOYSA-N -1 0 452.496 1.960 50 0 JDAARM Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2CO[P@@](=O)([O-])O[C@H]2[C@H]1O ZINC000012508963 527576638 /nfs/dbraw/zinc/57/66/38/527576638.db2.gz AAZMHPMNAVEBRE-SDBHATRESA-N -1 0 471.819 1.987 50 0 in-vitro JDAARM COC(=O)c1ccccc1-n1c(=O)c2[n-][nH]n(CC(=O)N3CCN(c4ccccc4)CC3)c=2c1=O ZINC000102829409 536818620 /nfs/dbraw/zinc/81/86/20/536818620.db2.gz MOXBGFFHDOPNOS-LEWJYISDSA-N -1 0 476.493 1.115 50 0 JDAARM CC1=C(C#N)C(=O)[N-]C(=O)/C1=C\NN1C(=O)c2cccc3c(N4CCOCC4)ccc(c32)C1=O ZINC000001004277 553899148 /nfs/dbraw/zinc/89/91/48/553899148.db2.gz APKNDJQTGHLZFI-PDGQHHTCSA-N -1 0 457.446 1.157 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccc(F)c4)CC3)nc21 ZINC000002327306 554149786 /nfs/dbraw/zinc/14/97/86/554149786.db2.gz GGUBBWGJISJJSH-UHFFFAOYSA-N -1 0 484.513 1.486 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC2)cc1 ZINC000002432410 554205904 /nfs/dbraw/zinc/20/59/04/554205904.db2.gz KWKUZCWQQCQWOJ-YJBOKZPZSA-N -1 0 453.561 1.126 50 0 JDAARM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000002457910 554222627 /nfs/dbraw/zinc/22/26/27/554222627.db2.gz QLMWETZGLMSJCZ-UHFFFAOYSA-N -1 0 478.533 1.727 50 0 JDAARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)n1 ZINC000002709361 554296981 /nfs/dbraw/zinc/29/69/81/554296981.db2.gz MXZCBUUPIIKFJO-UHFFFAOYSA-N -1 0 451.464 1.821 50 0 JDAARM CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@H]12 ZINC000002730709 554314964 /nfs/dbraw/zinc/31/49/64/554314964.db2.gz QTGSGHXAKGMFDA-IAQYHMDHSA-N -1 0 466.570 1.207 50 0 JDAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)cn1 ZINC000002731520 554315809 /nfs/dbraw/zinc/31/58/09/554315809.db2.gz XUTIBJKQVLMYNY-XHDPSFHLSA-N -1 0 466.570 1.207 50 0 JDAARM Cc1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n(C)n1 ZINC000002782753 554342416 /nfs/dbraw/zinc/34/24/16/554342416.db2.gz FMFBTRUGXDXQGH-XHDPSFHLSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cn(C)nc4C)[C@@H]3SC2)s1 ZINC000002782649 554342566 /nfs/dbraw/zinc/34/25/66/554342566.db2.gz OKZBUYHYBIHDNS-ABAIWWIYSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4cn(C)nc4C)[C@@H]3SC2)s1 ZINC000002782650 554342578 /nfs/dbraw/zinc/34/25/78/554342578.db2.gz OKZBUYHYBIHDNS-NHYWBVRUSA-N -1 0 466.570 1.033 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@H]2SC1 ZINC000002783437 554342751 /nfs/dbraw/zinc/34/27/51/554342751.db2.gz OSLSAIUPWGXNMX-JVXZTZIISA-N -1 0 469.239 1.574 50 0 JDAARM CCOC(=O)c1ccc(NC(=O)Cn2[nH][n-]c3c(=O)n(-c4ccccc4OC)c(=O)c2=3)cc1 ZINC000002783542 554343084 /nfs/dbraw/zinc/34/30/84/554343084.db2.gz NSNBELDHQXAFNB-RTBURBONSA-N -1 0 451.439 1.804 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)c3c(Br)c(C(F)(F)F)nn3C)[C@@H]2SC1 ZINC000002785566 554344203 /nfs/dbraw/zinc/34/42/03/554344203.db2.gz GXHGACBSIKLFMM-QTTZVWFDSA-N -1 0 469.239 1.574 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2)s1 ZINC000002798288 554351588 /nfs/dbraw/zinc/35/15/88/554351588.db2.gz JKSGJOGGZPWNTE-RHSMWYFYSA-N -1 0 462.578 1.920 50 0 JDAARM COc1c(I)cc(I)cc1CN=Nc1nnn[n-]1 ZINC000004150946 554476090 /nfs/dbraw/zinc/47/60/90/554476090.db2.gz QYZDAOHUFSJMDS-UHFFFAOYSA-N -1 0 470.012 1.864 50 0 JDAARM COc1cc(CCNS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(S(=O)(=O)[O-])cc1OC ZINC000008783061 554680079 /nfs/dbraw/zinc/68/00/79/554680079.db2.gz QDYOXMDNJTYVLB-UHFFFAOYSA-N -1 0 484.552 1.598 50 0 JDAARM COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@@H](CCSC)C(=O)[O-])C(=O)[C@]31C ZINC000008788768 554680727 /nfs/dbraw/zinc/68/07/27/554680727.db2.gz PRPHFRSRTPEINI-VGOTVNKLSA-N -1 0 488.566 1.923 50 0 biogenic JDAARM CC(C)C[C@@H](C(=O)N[C@H](C(=O)[O-])[C@H](C)O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000008789378 554681955 /nfs/dbraw/zinc/68/19/55/554681955.db2.gz FRPIPAYRUDMHAV-CMWRCEBFSA-N -1 0 470.526 1.568 50 0 biogenic JDAARM CCn1c(Cn2nc(C(=O)[O-])c3ccccc3c2=O)nc2cc(S(=O)(=O)N(C)C)ccc21 ZINC000008824594 554711628 /nfs/dbraw/zinc/71/16/28/554711628.db2.gz ZLONCJUUKRPZRA-UHFFFAOYSA-N -1 0 455.496 1.763 50 0 JDAARM COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000008952450 554836095 /nfs/dbraw/zinc/83/60/95/554836095.db2.gz YRNJGNOEGRMQMA-PONJGIIJSA-N -1 0 468.462 1.676 50 0 biogenic JDAARM CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21)C(C)C)C(=O)[O-] ZINC000009033613 554867886 /nfs/dbraw/zinc/86/78/86/554867886.db2.gz ZZHGKGQIPZGFLE-WLFYEHKMSA-N -1 0 486.562 1.139 50 0 biogenic JDAARM Cc1ccccc1OC[C@@H](O)Cn1c(N[C@@H](Cc2ccccc2)C(=O)[O-])nc2c1c(=O)[nH]c(=O)n2C ZINC000009089526 554890506 /nfs/dbraw/zinc/89/05/06/554890506.db2.gz HKGLZRDPSGOXDB-ROUUACIJSA-N -1 0 493.520 1.279 50 0 JDAARM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000009096295 554894707 /nfs/dbraw/zinc/89/47/07/554894707.db2.gz XSYLVXUOGJKGQZ-UHFFFAOYSA-N 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50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)Cn3nc(C(F)F)c(Cl)c3C)[C@@H]2SC1 ZINC000009431484 555200461 /nfs/dbraw/zinc/20/04/61/555200461.db2.gz NNNKHRNWGWLUHD-LRDDRELGSA-N -1 0 478.861 1.084 50 0 JDAARM C[C@@H](C(=O)Nc1cc(=O)nc2[n-]c(CCc3ccccc3)nn21)N1C(=O)c2ccccc2C1=O ZINC000009510780 555300138 /nfs/dbraw/zinc/30/01/38/555300138.db2.gz RHEDHATWKCTBTA-AWEZNQCLSA-N -1 0 456.462 1.826 50 0 JDAARM COc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000009540593 555333620 /nfs/dbraw/zinc/33/36/20/555333620.db2.gz LLMLLEUCUCERDL-UHFFFAOYSA-N -1 0 470.525 1.288 50 0 JDAARM COC(=O)c1cc([N-]S(=O)(=O)c2c(C)nc3scc(C)n3c2=O)cc(C(=O)OC)c1 ZINC000009560754 555358032 /nfs/dbraw/zinc/35/80/32/555358032.db2.gz UVVVLGPDKKXOGX-UHFFFAOYSA-N -1 0 451.482 1.747 50 0 JDAARM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)c1 ZINC000009686035 555414691 /nfs/dbraw/zinc/41/46/91/555414691.db2.gz QUEKNWOMZRTGFZ-UHFFFAOYSA-N -1 0 474.539 1.655 50 0 JDAARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccn(OCc3ccccc3F)c2=O)cc1 ZINC000009599680 555420180 /nfs/dbraw/zinc/42/01/80/555420180.db2.gz YDRSYZNHDVTWSZ-UHFFFAOYSA-N -1 0 459.455 1.693 50 0 JDAARM CCCCn1c([O-])c([C@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c(=O)[nH]c1=O ZINC000013540912 555489339 /nfs/dbraw/zinc/48/93/39/555489339.db2.gz XLSRWWMUAZUVLM-OAHLLOKOSA-N -1 0 484.509 1.987 50 0 JDAARM Cc1cc(=O)n(CCC[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)OC(C)(C)C)C(=O)[O-])c(N)n1 ZINC000013606815 555530993 /nfs/dbraw/zinc/53/09/93/555530993.db2.gz CVMIXYFDWRRAQM-OALUTQOASA-N -1 0 499.568 1.846 50 0 JDAARM CC(=O)N1CCN(CCn2c(=O)cc3[n-]n(-c4nc5ccccc5s4)c(=O)c3c2C)CC1 ZINC000019928944 555545156 /nfs/dbraw/zinc/54/51/56/555545156.db2.gz KSOBUYBTZNHWAB-UHFFFAOYSA-N -1 0 452.540 1.563 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3c(C)nn(-c4ccccc4)c3C)[C@H]2SC1 ZINC000013640261 555546958 /nfs/dbraw/zinc/54/69/58/555546958.db2.gz QMBKXIAIQDNNQO-DYESRHJHSA-N -1 0 470.507 1.404 50 0 JDAARM 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-1 0 455.515 1.166 50 0 JDAARM COCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C(C)(C)C)ccc3n2)CC1 ZINC000033260768 523892807 /nfs/dbraw/zinc/89/28/07/523892807.db2.gz YMGSLQUQSLTRGL-UHFFFAOYSA-N -1 0 471.558 1.802 50 0 JDAARM COCCNC(=O)CN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCCC4)ccc3n2)CC1 ZINC000033260905 523894118 /nfs/dbraw/zinc/89/41/18/523894118.db2.gz FOFYFTIDLGYREP-UHFFFAOYSA-N -1 0 483.569 1.946 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259987 523894507 /nfs/dbraw/zinc/89/45/07/523894507.db2.gz MQMHQDBRIGLULD-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)OCCO2 ZINC000013691713 524397862 /nfs/dbraw/zinc/39/78/62/524397862.db2.gz UQRFHQQZBKEPHS-GFCCVEGCSA-N -1 0 468.509 1.580 50 0 JDAARM COc1ccc(NS(=O)(=O)c2ccc(N3CCOCC3)c(NC(=O)/C=C\C(=O)[O-])c2)cc1 ZINC000033523640 524691669 /nfs/dbraw/zinc/69/16/69/524691669.db2.gz XAIRLTVAUONBJX-HJWRWDBZSA-N -1 0 461.496 1.912 50 0 JDAARM Cc1cccc(OC[C@@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020502259 524759979 /nfs/dbraw/zinc/75/99/79/524759979.db2.gz HOMPIOITYIIZHA-PKOBYXMFSA-N -1 0 493.520 1.692 50 0 JDAARM COc1ccc(OC)c(-n2c(=O)[nH]c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2=O)c1 ZINC000020412004 524794858 /nfs/dbraw/zinc/79/48/58/524794858.db2.gz DASJISXLJJGJHL-LJQANCHMSA-N -1 0 483.477 1.563 50 0 biogenic JDAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])C(C)C)CC2)C(C)C)cc1 ZINC000008918295 525586999 /nfs/dbraw/zinc/58/69/99/525586999.db2.gz JFVJCRSDNVXKRT-PMACEKPBSA-N -1 0 481.615 1.762 50 0 biogenic JDAARM CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)[O-])CC1 ZINC000008918157 525595879 /nfs/dbraw/zinc/59/58/79/525595879.db2.gz QSRWMSVAYUMACX-YJBOKZPZSA-N -1 0 485.628 1.223 50 0 biogenic JDAARM Cc1c(OCC(=O)NCC(=O)NCC(=O)[O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000002103451 525881670 /nfs/dbraw/zinc/88/16/70/525881670.db2.gz BAOJBTRCRJYECL-UHFFFAOYSA-N -1 0 452.463 1.696 50 0 biogenic JDAARM Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)[O-])c(C)c1Br ZINC000002786644 526284779 /nfs/dbraw/zinc/28/47/79/526284779.db2.gz ZODSRFUGNOWACW-YUOFSKRLSA-N -1 0 459.366 1.530 50 0 JDAARM O=C([O-])c1ccc(OCCNS(=O)(=O)c2cc(Cl)ccc2OCC(=O)N2CCOCC2)cc1 ZINC000012429050 526380941 /nfs/dbraw/zinc/38/09/41/526380941.db2.gz XRKDBRHAXGQPID-UHFFFAOYSA-N -1 0 498.941 1.633 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4nn(C)cc4Cl)[C@H]3SC2)s1 ZINC000002739502 526382927 /nfs/dbraw/zinc/38/29/27/526382927.db2.gz YBLLSUDFFKHEQK-QMTHXVAHSA-N -1 0 486.988 1.378 50 0 JDAARM NS(=O)(=O)c1ccc(N2C(=O)C[C@H](Sc3ccc(NC(=O)C=CC(=O)[O-])cc3)C2=O)cc1 ZINC000022711603 527315312 /nfs/dbraw/zinc/31/53/12/527315312.db2.gz KDOKTYRVSKWESB-SCOAYWHSSA-N -1 0 475.504 1.338 50 0 JDAARM O=C(Cn1[n-]c(=O)ccc1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000009223471 527348398 /nfs/dbraw/zinc/34/83/98/527348398.db2.gz HWPAIEREKSCEKK-UHFFFAOYSA-N -1 0 460.556 1.117 50 0 JDAARM C[C@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)[O-] ZINC000000891932 553829388 /nfs/dbraw/zinc/82/93/88/553829388.db2.gz JYJNZKIFIWSZOD-QMMMGPOBSA-N -1 0 452.876 1.429 50 0 biogenic JDAARM C[C@@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000001648498 553981413 /nfs/dbraw/zinc/98/14/13/553981413.db2.gz APGDTXUMTIZLCJ-MVTJIRQZSA-N -1 0 460.523 1.973 50 0 JDAARM NC(=[NH2+])NCCC[C@@H](NC(=O)c1oc2cc([O-])ccc2c(=O)c1-c1ccc(F)cc1)C(=O)[O-] ZINC000001898781 554002038 /nfs/dbraw/zinc/00/20/38/554002038.db2.gz IGUYXYURIISSQA-OAHLLOKOSA-N -1 0 456.430 1.751 50 0 biogenic JDAARM COc1cc(-c2nc3s/c(=C4/c5ccccc5N(CC(=O)[O-])C4=O)c(=O)n3n2)cc(OC)c1OC ZINC000002389640 554179111 /nfs/dbraw/zinc/17/91/11/554179111.db2.gz UMAXQJCZPHBFMR-ZPHPHTNESA-N -1 0 494.485 1.193 50 0 JDAARM COc1nsnc1[N-]S(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccncc2)cc1 ZINC000002396329 554183176 /nfs/dbraw/zinc/18/31/76/554183176.db2.gz WDQMPWLUTRICDE-UHFFFAOYSA-N -1 0 450.527 1.869 50 0 JDAARM Cc1ccc(OC[C@@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000002449739 554216722 /nfs/dbraw/zinc/21/67/22/554216722.db2.gz KLWVTIAGALPKIH-HKUYNNGSSA-N -1 0 493.520 1.279 50 0 JDAARM Cc1c(C(=O)[O-])sc2[nH]c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc(=O)c12 ZINC000002699820 554293888 /nfs/dbraw/zinc/29/38/88/554293888.db2.gz DDMVFVCXFOVSRI-UHFFFAOYSA-N -1 0 454.511 1.369 50 0 JDAARM CCn1nccc1C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nnc(C)s3)CS[C@@H]12 ZINC000002730711 554315017 /nfs/dbraw/zinc/31/50/17/554315017.db2.gz QTGSGHXAKGMFDA-ABAIWWIYSA-N -1 0 466.570 1.207 50 0 JDAARM CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)c3nn(C)c(C(F)(F)F)c3Br)[C@H]2SC1 ZINC000002783439 554342997 /nfs/dbraw/zinc/34/29/97/554342997.db2.gz OSLSAIUPWGXNMX-JMCQJSRRSA-N -1 0 469.239 1.574 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccn(C(F)F)n4)[C@@H]3SC2)s1 ZINC000002786838 554344861 /nfs/dbraw/zinc/34/48/61/554344861.db2.gz XZUNNOPKSCRFKC-RNCFNFMXSA-N -1 0 488.523 1.583 50 0 JDAARM COc1cc(C(=O)[O-])c(CNC(=O)CSc2nnnn2-c2ccccc2)c(OC)c1OC ZINC000002877401 554399688 /nfs/dbraw/zinc/39/96/88/554399688.db2.gz HWEZWNXHNOYZOQ-UHFFFAOYSA-N -1 0 459.484 1.795 50 0 JDAARM COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-])C(=O)[C@]31C ZINC000008789581 554682184 /nfs/dbraw/zinc/68/21/84/554682184.db2.gz HGGBXCSWHOARGC-VGOTVNKLSA-N -1 0 454.483 1.676 50 0 biogenic JDAARM Cn1c2nc(SCC(=O)[O-])n(C[C@@H](O)COc3cccc4ccccc43)c2c(=O)[nH]c1=O ZINC000008809356 554688004 /nfs/dbraw/zinc/68/80/04/554688004.db2.gz DIJHORTYOLRUHG-CYBMUJFWSA-N -1 0 456.480 1.193 50 0 JDAARM COc1ccccc1C(=O)[N-]C(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCC1 ZINC000008825705 554714310 /nfs/dbraw/zinc/71/43/10/554714310.db2.gz CRTNIDFOQAZGHZ-UHFFFAOYSA-N -1 0 489.550 1.659 50 0 JDAARM O=C([O-])C1=NO[C@@H]2[C@H]3C[C@@H]([C@@H]12)[C@@H]1C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)[C@@H]31 ZINC000008873396 554770220 /nfs/dbraw/zinc/77/02/20/554770220.db2.gz VHWWMGQZRGACBA-FWUUJELTSA-N -1 0 472.807 1.872 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@H](C(=O)[O-])c3ccccc3)CC2)cc1 ZINC000008918418 554814812 /nfs/dbraw/zinc/81/48/12/554814812.db2.gz PCWTVQMFECIUCV-UWJYYQICSA-N -1 0 487.578 1.843 50 0 biogenic JDAARM CCOC(=O)CN(CCP(=O)([O-])CCN(CC(=O)OCC)C(=O)OCC)C(=O)OCC ZINC000008951291 554833977 /nfs/dbraw/zinc/83/39/77/554833977.db2.gz FPXIQZIVOICAMU-UHFFFAOYSA-N -1 0 468.440 1.300 50 0 JDAARM C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)[O-])CC1 ZINC000009013520 554865025 /nfs/dbraw/zinc/86/50/25/554865025.db2.gz QSDALNKTMACYSH-KKSFZXQISA-N -1 0 492.532 1.714 50 0 biogenic JDAARM COc1ccc(/C=C(/NC(=O)c2cc(OC)c(OC)c(OC)c2)C(=O)NCC(=O)[O-])c(OC)c1 ZINC000009057516 554876541 /nfs/dbraw/zinc/87/65/41/554876541.db2.gz BWYZKTPSHXKUSS-LZYBPNLTSA-N -1 0 474.466 1.701 50 0 JDAARM C[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000009109751 554898004 /nfs/dbraw/zinc/89/80/04/554898004.db2.gz RQTRWPHICBJXKC-YSSFQJQWSA-N -1 0 478.505 1.054 50 0 biogenic JDAARM O=C([O-])[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)c1ccccc1 ZINC000009129160 554926804 /nfs/dbraw/zinc/92/68/04/554926804.db2.gz RQLCIAHHHCHABM-QRFVXNFXSA-N -1 0 492.532 1.555 50 0 JDAARM CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009316332 555091690 /nfs/dbraw/zinc/09/16/90/555091690.db2.gz URRKMQLPTFPVJH-RYGJVYDSSA-N -1 0 480.521 1.204 50 0 biogenic JDAARM O=c1c(C(c2ccc3c(c2)OCO3)c2c(O)nc3n(c2=O)CCS3)c([O-])nc2n1CCS2 ZINC000009335048 555102523 /nfs/dbraw/zinc/10/25/23/555102523.db2.gz CNDNDNMRBMJRFC-UHFFFAOYSA-N -1 0 472.504 1.332 50 0 JDAARM O=C([O-])c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1 ZINC000009495838 555280480 /nfs/dbraw/zinc/28/04/80/555280480.db2.gz DPGQFFCJRWIEFE-UHFFFAOYSA-N -1 0 460.508 1.873 50 0 JDAARM CC(=O)Nc1nc(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518248 555312816 /nfs/dbraw/zinc/31/28/16/555312816.db2.gz RKTVPZSTEFZAOQ-STQMWFEESA-N -1 0 459.528 1.709 50 0 JDAARM CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)C(F)(F)F ZINC000013139091 555336115 /nfs/dbraw/zinc/33/61/15/555336115.db2.gz FTDLVWIMFRSWIY-MRXNPFEDSA-N -1 0 461.422 1.647 50 0 JDAARM COc1ccc(C(=O)N2CCNC(=O)C2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000009670726 555388098 /nfs/dbraw/zinc/38/80/98/555388098.db2.gz JGASNIFYFFMDTD-UHFFFAOYSA-N -1 0 468.329 1.831 50 0 JDAARM Cn1c(SCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1[C@H]1CCS(=O)(=O)C1 ZINC000013405552 555396690 /nfs/dbraw/zinc/39/66/90/555396690.db2.gz KPWWZEUFQHZVJA-LRDDRELGSA-N -1 0 477.568 1.103 50 0 JDAARM COc1ccc(-n2c(=O)c3[n-][nH]n(CC(=O)Nc4ccc5c(c4)OCCO5)c=3c2=O)cc1OC ZINC000009675660 555400449 /nfs/dbraw/zinc/40/04/49/555400449.db2.gz WVHNGSMLXSKIQV-WOJBJXKFSA-N -1 0 467.438 1.407 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)c(OC)c1 ZINC000009683742 555412405 /nfs/dbraw/zinc/41/24/05/555412405.db2.gz PRDFPCSJBOQRSX-FQEVSTJZSA-N -1 0 464.496 1.503 50 0 JDAARM COc1ccc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)cc1S(=O)(=O)N1CCOCC1 ZINC000009714966 555445656 /nfs/dbraw/zinc/44/56/56/555445656.db2.gz WXEQWXGBBBBVCL-UHFFFAOYSA-N -1 0 456.498 1.215 50 0 JDAARM O=C(CCN1C(=O)NC2(CCCC2)C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009715622 555447954 /nfs/dbraw/zinc/44/79/54/555447954.db2.gz FFSCBSCKQQAPAJ-UHFFFAOYSA-N -1 0 458.500 1.471 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(=O)n(C)n2)ccc1N1CCOCC1 ZINC000009715835 555448575 /nfs/dbraw/zinc/44/85/75/555448575.db2.gz VLFDHXDUPWWDLK-UHFFFAOYSA-N -1 0 499.549 1.679 50 0 JDAARM O=C([O-])[C@H]1O[C@@H](Oc2ccc([C@]3(c4ccc(O)cc4)OC(=O)c4ccccc43)cc2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000013520840 555485953 /nfs/dbraw/zinc/48/59/53/555485953.db2.gz FXJYOZKDDSONLX-MQXBIWNISA-N -1 0 494.452 1.126 50 0 JDAARM O=C(CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1nn(-c2ccccc2)cc1[O-] ZINC000013572585 555511256 /nfs/dbraw/zinc/51/12/56/555511256.db2.gz MGOPBYPYDMGZIY-CVEARBPZSA-N -1 0 481.603 1.805 50 0 JDAARM CNC(=S)N1N/C(=C2/C(=O)[N-]C(=O)N(CCCOC)C2=O)C[C@H]1c1ccc(Cl)cc1 ZINC000013576817 555516139 /nfs/dbraw/zinc/51/61/39/555516139.db2.gz CMJWRLSTOSEYDZ-RHIYTYFCSA-N -1 0 451.936 1.465 50 0 JDAARM O=C(Cn1nnc(COc2ccccc2)n1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009831823 555534729 /nfs/dbraw/zinc/53/47/29/555534729.db2.gz MLSWGIKNEYVHDI-UHFFFAOYSA-N -1 0 466.483 1.482 50 0 JDAARM O=C([O-])CCNC(=O)Cc1ccc(NC(=O)CCNC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000019908270 555536187 /nfs/dbraw/zinc/53/61/87/555536187.db2.gz RHCYJBMAAAVZGD-UHFFFAOYSA-N -1 0 456.455 1.416 50 0 JDAARM CC(C)(C)OC(=O)[C@H]1[C@H](c2ccco2)C2(C(=O)[N-]C(=O)NC2=O)[C@H]2c3ccccc3C=NN12 ZINC000013661587 555556554 /nfs/dbraw/zinc/55/65/54/555556554.db2.gz WVIZHSKMPAOOCS-GVDBMIGSSA-N -1 0 450.451 1.830 50 0 JDAARM CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(=O)OC)cc1 ZINC000013692817 555587614 /nfs/dbraw/zinc/58/76/14/555587614.db2.gz ZDVJSOAEAHNPCZ-UHFFFAOYSA-N -1 0 468.509 1.739 50 0 JDAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013724374 555599719 /nfs/dbraw/zinc/59/97/19/555599719.db2.gz HZXYHOKTDMONTM-GFCCVEGCSA-N -1 0 470.525 1.826 50 0 JDAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cc(N3C(=O)[C@@H](C)CS3(=O)=O)ccc2OC)c1 ZINC000013724371 555599735 /nfs/dbraw/zinc/59/97/35/555599735.db2.gz HZXYHOKTDMONTM-LBPRGKRZSA-N -1 0 470.525 1.826 50 0 JDAARM C[C@@H](C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)N1C(=O)c2ccccc2S1(=O)=O ZINC000010188078 555644481 /nfs/dbraw/zinc/64/44/81/555644481.db2.gz RUCUIANBJQFPHX-ZDUSSCGKSA-N -1 0 487.519 1.449 50 0 JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O ZINC000020113036 555650568 /nfs/dbraw/zinc/65/05/68/555650568.db2.gz RGWCDFWGTFUZAV-HNNXBMFYSA-N -1 0 495.488 1.779 50 0 biogenic JDAARM C[C@H](OC(=O)c1ccccc1[N-]S(C)(=O)=O)C(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000010265733 555664739 /nfs/dbraw/zinc/66/47/39/555664739.db2.gz PJNWGRKMHFIETD-ZDUSSCGKSA-N -1 0 469.541 1.492 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)Cn2ccc(=O)[nH]c2=O)ccc1N1CCCC1 ZINC000014095115 555687599 /nfs/dbraw/zinc/68/75/99/555687599.db2.gz BAJVGNKGIMJJAT-UHFFFAOYSA-N -1 0 499.549 1.585 50 0 JDAARM COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000014244790 555746797 /nfs/dbraw/zinc/74/67/97/555746797.db2.gz GQWHGHUIPQTYSS-UHFFFAOYSA-N -1 0 474.944 1.948 50 0 JDAARM O=C(Cc1sc(N[C@H](c2ccc(O)cc2)c2c([O-])[nH]c(=O)[nH]c2=O)nc1O)Nc1ccccc1F ZINC000020559599 555810718 /nfs/dbraw/zinc/81/07/18/555810718.db2.gz LOKIWXUCONXTFY-WMLDXEAASA-N -1 0 499.480 1.319 50 0 JDAARM CSCC[C@H](NC(=O)COc1cc(C)cc2oc(=O)c3c(c12)CCC3)C(=O)NCCC(=O)[O-] ZINC000011866873 555842812 /nfs/dbraw/zinc/84/28/12/555842812.db2.gz CGYCXCFUKKCBRG-INIZCTEOSA-N -1 0 476.551 1.798 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCC3(CC2)NC(=O)NC3=O)cc1 ZINC000022281603 555917130 /nfs/dbraw/zinc/91/71/30/555917130.db2.gz DBTMPMMCSLEOJT-UHFFFAOYSA-N -1 0 458.496 1.310 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@H](C)n3nc(C(F)(F)F)cc3C)[C@@H]2SC1 ZINC000022712384 555946351 /nfs/dbraw/zinc/94/63/51/555946351.db2.gz VIOHAEUPVFQPIE-WLTZMBQTSA-N -1 0 476.433 1.073 50 0 JDAARM O=S(=O)(c1ccc2c(c1)S(=O)(=O)[N-]C(c1ccc(Br)cc1)=N2)N1CCOCC1 ZINC000015682402 555952201 /nfs/dbraw/zinc/95/22/01/555952201.db2.gz JJLSWLNUMKSJAS-UHFFFAOYSA-N -1 0 486.369 1.840 50 0 JDAARM CON(C)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 ZINC000023144321 556022810 /nfs/dbraw/zinc/02/28/10/556022810.db2.gz QASNMAXLRYMTDH-UHFFFAOYSA-N -1 0 468.962 1.726 50 0 JDAARM CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2ccc3nc([N-]S(C)(=O)=O)sc3c2)CC1 ZINC000015861983 556034513 /nfs/dbraw/zinc/03/45/13/556034513.db2.gz RGRWRTYRHMEOGW-UHFFFAOYSA-N -1 0 489.645 1.905 50 0 JDAARM COCCOc1cc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)c(C(=O)[O-])cc1OC ZINC000012583658 556080929 /nfs/dbraw/zinc/08/09/29/556080929.db2.gz MWZQMTGMGILFIB-UHFFFAOYSA-N -1 0 450.469 1.738 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC(C(=O)N[C@@H](C(=O)[O-])C(C)C)CC2)cc1 ZINC000015953667 556087532 /nfs/dbraw/zinc/08/75/32/556087532.db2.gz KWKUZCWQQCQWOJ-MAUKXSAKSA-N -1 0 453.561 1.126 50 0 JDAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000015969433 556095353 /nfs/dbraw/zinc/09/53/53/556095353.db2.gz ODSSGDXDVMWCPA-SJJHQCBESA-N -1 0 484.594 1.293 50 0 JDAARM CC[C@H](C)[C@@H](NC(=O)C1CCC(CNC(=O)Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)[O-] ZINC000015971341 556096733 /nfs/dbraw/zinc/09/67/33/556096733.db2.gz ZYLAIOQXVSYWNG-DRUAIGIBSA-N -1 0 472.542 1.228 50 0 JDAARM CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NCC(=O)[O-])CC1 ZINC000015996566 556103257 /nfs/dbraw/zinc/10/32/57/556103257.db2.gz UEJAQANSSCFOGH-DNVCBOLYSA-N -1 0 453.561 1.127 50 0 JDAARM CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccco2)C2(C(=O)[N-]C(=O)NC2=O)[C@H]2c3ccccc3C=NN21 ZINC000016038440 556120498 /nfs/dbraw/zinc/12/04/98/556120498.db2.gz WVIZHSKMPAOOCS-YESZJQIVSA-N -1 0 450.451 1.830 50 0 JDAARM CC(C)C[C@@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)N1C(=O)N2CCc3c4ccccc4[nH]c3[C@@]2(C)C1=O ZINC000012879077 556122777 /nfs/dbraw/zinc/12/27/77/556122777.db2.gz FRPIPAYRUDMHAV-USKWEPLOSA-N -1 0 470.526 1.568 50 0 biogenic JDAARM COc1ccc([C@@H](CC(=O)NCC(=O)[O-])NC(=O)Cc2c(C)c3ccc(O)cc3oc2=O)cc1OC ZINC000012895683 556125358 /nfs/dbraw/zinc/12/53/58/556125358.db2.gz XRRLLEXTQGALNX-GOSISDBHSA-N -1 0 498.488 1.815 50 0 biogenic JDAARM O=C(c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1)N1CCC2(CC1)OCCO2 ZINC000024996766 556171912 /nfs/dbraw/zinc/17/19/12/556171912.db2.gz BGNDSAJNXNLONL-UHFFFAOYSA-N -1 0 458.496 1.636 50 0 JDAARM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)O[C@@H](C)C(=O)N2CCNC2=O)cc1 ZINC000026588959 556257837 /nfs/dbraw/zinc/25/78/37/556257837.db2.gz GZVHSQDTXHLVKJ-AWEZNQCLSA-N -1 0 461.496 1.983 50 0 JDAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@@H]1C(=O)[O-] ZINC000019626395 556358679 /nfs/dbraw/zinc/35/86/79/556358679.db2.gz BHZXIKVQEXLQCR-BIZBXSGISA-N -1 0 471.510 1.929 50 0 JDAARM O=C([O-])[C@H]1O[C@@H](O[C@H]2N=C(c3ccccc3Cl)c3cc(Cl)ccc3NC2=O)[C@H](O)[C@@H](O)[C@@H]1O ZINC000031290887 556395441 /nfs/dbraw/zinc/39/54/41/556395441.db2.gz IWOJSSFCRQKNKN-MDSWJYCDSA-N -1 0 497.287 1.667 50 0 endogenous,world JDAARM Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)CSCc2cccc(C(=O)[O-])c2)CC1 ZINC000032885598 556522370 /nfs/dbraw/zinc/52/23/70/556522370.db2.gz ALBXMSZOPUIVGT-UHFFFAOYSA-N -1 0 453.542 1.756 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccc(F)cc2)CC1 ZINC000032946774 556562011 /nfs/dbraw/zinc/56/20/11/556562011.db2.gz ZBQOLDVULVLONR-UHFFFAOYSA-N -1 0 458.490 1.661 50 0 JDAARM CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@@H]21)C(C)C)C(=O)[O-] ZINC000101256215 560052429 /nfs/dbraw/zinc/05/24/29/560052429.db2.gz ZZHGKGQIPZGFLE-ZGPSNDHCSA-N -1 0 486.562 1.139 50 0 biogenic,in-vitro JDAARM Cc1noc(C)c1S(=O)(=O)N[C@@H](Cc1ccc(OS(=O)(=O)c2c(C)noc2C)cc1)C(=O)[O-] ZINC000054361209 569590174 /nfs/dbraw/zinc/59/01/74/569590174.db2.gz JCBUJPRDBPFPSE-INIZCTEOSA-N -1 0 499.523 1.638 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@H]2SC1 ZINC000008715740 569596357 /nfs/dbraw/zinc/59/63/57/569596357.db2.gz JGOLWJTXUMFBMK-IAQYHMDHSA-N -1 0 496.851 1.165 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)[C@@H]2SC1 ZINC000008715742 569596438 /nfs/dbraw/zinc/59/64/38/569596438.db2.gz JGOLWJTXUMFBMK-ABAIWWIYSA-N -1 0 496.851 1.165 50 0 JDAARM O=S(=O)([N-]c1cc(F)cc(N2CCOCC2)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000062595029 569612687 /nfs/dbraw/zinc/61/26/87/569612687.db2.gz UYUCOZNNWJVMNL-UHFFFAOYSA-N -1 0 485.559 1.484 50 0 JDAARM CS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(F)c(N3CCS(=O)(=O)CC3)c2)c1 ZINC000062613612 569613083 /nfs/dbraw/zinc/61/30/83/569613083.db2.gz UPEITPQXKYBBOS-UHFFFAOYSA-N -1 0 496.991 1.918 50 0 JDAARM O=C([O-])c1cc(N2CCN(CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1ccc(F)cc1 ZINC000064589478 569621046 /nfs/dbraw/zinc/62/10/46/569621046.db2.gz GDUIQKPOTUFOAZ-UHFFFAOYSA-N -1 0 470.501 1.757 50 0 JDAARM COc1ccccc1C(=O)Nc1ccc(N2CCN(CC(=O)N3CCOCC3)CC2)cc1C(=O)[O-] ZINC000064590203 569621359 /nfs/dbraw/zinc/62/13/59/569621359.db2.gz OXXVLCVHYMOHBU-UHFFFAOYSA-N -1 0 482.537 1.627 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@H]2SC1 ZINC000033771930 569634124 /nfs/dbraw/zinc/63/41/24/569634124.db2.gz VIOHAEUPVFQPIE-JIYNIHLBSA-N -1 0 476.433 1.073 50 0 JDAARM O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(F)c(Cl)c3)[n-]c2=O)CC1)N1CCCC1 ZINC000034768620 569658877 /nfs/dbraw/zinc/65/88/77/569658877.db2.gz UHXNRXJEIJGQNX-UHFFFAOYSA-N -1 0 476.940 1.736 50 0 JDAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)cc1 ZINC000065097397 569661232 /nfs/dbraw/zinc/66/12/32/569661232.db2.gz JERIADFRVQVISB-UHFFFAOYSA-N -1 0 483.553 1.482 50 0 JDAARM COc1ccc(S(=O)(=O)Nc2cnc(N3CCC(C(N)=O)CC3)c(C(=O)[O-])c2)cc1OC ZINC000035397448 569688107 /nfs/dbraw/zinc/68/81/07/569688107.db2.gz MWQLMSACFSQRJO-UHFFFAOYSA-N -1 0 464.500 1.300 50 0 JDAARM Cn1nc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ncccn4)cc3)CC2)ccc1=O ZINC000090592480 569720956 /nfs/dbraw/zinc/72/09/56/569720956.db2.gz OWSZLAVCFDFGGW-UHFFFAOYSA-N -1 0 469.527 1.226 50 0 JDAARM CN(CC(=O)N1CCc2nc3cc(-c4ccccc4)[n-]n3c(=O)c2C1)S(=O)(=O)c1cccs1 ZINC000097161464 569744724 /nfs/dbraw/zinc/74/47/24/569744724.db2.gz PJPLEUUIHSIJEJ-UHFFFAOYSA-N -1 0 483.575 1.957 50 0 JDAARM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000036358615 569772204 /nfs/dbraw/zinc/77/22/04/569772204.db2.gz SFKFWWHNNYRRTM-OXJNMPFZSA-N -1 0 462.572 1.693 50 0 JDAARM CCOC(=O)c1ccccc1NC(=O)Cn1[nH][n-]c2c(=O)n(-c3ccc(OC)c(OC)c3)c(=O)c1=2 ZINC000101169937 569785886 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50 0 JDAARM COCCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253286 523324093 /nfs/dbraw/zinc/32/40/93/523324093.db2.gz JNRCXQIFNAYCIQ-UHFFFAOYSA-N -1 0 490.582 1.460 50 0 JDAARM CCn1cc(C(=O)N[C@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)cn1 ZINC000002731522 523343691 /nfs/dbraw/zinc/34/36/91/523343691.db2.gz XUTIBJKQVLMYNY-NHYWBVRUSA-N -1 0 466.570 1.207 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)cc21 ZINC000001204050 523351333 /nfs/dbraw/zinc/35/13/33/523351333.db2.gz HHYYBLLPAATIIQ-UHFFFAOYSA-N -1 0 474.514 1.952 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253202 523893706 /nfs/dbraw/zinc/89/37/06/523893706.db2.gz FMQRHCXSHKPWNB-UHFFFAOYSA-N -1 0 490.582 1.379 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000033253200 523893999 /nfs/dbraw/zinc/89/39/99/523893999.db2.gz PXLYZPZPBCFCHO-UHFFFAOYSA-N -1 0 494.545 1.209 50 0 JDAARM CN(C)C(=O)CN1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259969 523988082 /nfs/dbraw/zinc/98/80/82/523988082.db2.gz CCOYBAIKABMRCZ-UHFFFAOYSA-N -1 0 460.556 1.537 50 0 JDAARM COc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711438 524646360 /nfs/dbraw/zinc/64/63/60/524646360.db2.gz AIGBZSXMCSEMHP-UHFFFAOYSA-N -1 0 472.523 1.132 50 0 JDAARM Cc1cccc(OC[C@H](O)Cn2c(N[C@@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020502257 524765899 /nfs/dbraw/zinc/76/58/99/524765899.db2.gz HOMPIOITYIIZHA-MJGOQNOKSA-N -1 0 493.520 1.692 50 0 JDAARM CS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CCN(CC(=O)Nc2ccc(F)cc2)CC1 ZINC000033253300 525214810 /nfs/dbraw/zinc/21/48/10/525214810.db2.gz TURYUSYUKPADKP-UHFFFAOYSA-N -1 0 450.492 1.656 50 0 JDAARM CS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)cc1C(=O)[O-] ZINC000033259940 525221415 /nfs/dbraw/zinc/22/14/15/525221415.db2.gz HJNLBDRQAJHJDA-UHFFFAOYSA-N -1 0 450.492 1.656 50 0 JDAARM CS(=O)(=O)Nc1ccc(N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)c(C(=O)[O-])c1 ZINC000033253208 525222738 /nfs/dbraw/zinc/22/27/38/525222738.db2.gz YGWAXBZQONUVLR-UHFFFAOYSA-N -1 0 450.492 1.656 50 0 JDAARM Cc1ccc(C(=O)Nc2ccc(N3CCN(CC(=O)N4CCOCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033078789 526221561 /nfs/dbraw/zinc/22/15/61/526221561.db2.gz BDMMFMQTSDJWJX-UHFFFAOYSA-N -1 0 466.538 1.926 50 0 JDAARM C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)C2=O ZINC000008965676 526259814 /nfs/dbraw/zinc/25/98/14/526259814.db2.gz OWDFPIKMBOPSSI-LHSJRXKWSA-N -1 0 472.527 1.921 50 0 JDAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)OCc1ccccc1 ZINC000005706598 526305128 /nfs/dbraw/zinc/30/51/28/526305128.db2.gz BAUFIASSRJGSBQ-IBGZPJMESA-N -1 0 452.467 1.322 50 0 biogenic JDAARM O=C([O-])c1cc(NS(=O)(=O)c2ccccc2)ccc1N1CCN(CC(=O)N2CCCC2)CC1 ZINC000033253185 526354070 /nfs/dbraw/zinc/35/40/70/526354070.db2.gz UZBJLYUHXMVECO-UHFFFAOYSA-N -1 0 472.567 1.930 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4ccn(C(F)F)n4)[C@H]3SC2)s1 ZINC000002786839 526382635 /nfs/dbraw/zinc/38/26/35/526382635.db2.gz XZUNNOPKSCRFKC-NOZJJQNGSA-N -1 0 488.523 1.583 50 0 JDAARM O=C([C@@H]1CCCO1)N1CCN(C(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)CC1 ZINC000005942165 526474664 /nfs/dbraw/zinc/47/46/64/526474664.db2.gz XOLJYNPEKBDXRW-KRWDZBQOSA-N -1 0 476.584 1.297 50 0 JDAARM NC(=O)COc1ccccc1C1=NO[C@@](CC(=O)[O-])(C(=O)Nc2ccc3c(c2)OCCO3)C1 ZINC000013591691 526897361 /nfs/dbraw/zinc/89/73/61/526897361.db2.gz ZFONGKRAOKONCZ-QFIPXVFZSA-N -1 0 455.423 1.299 50 0 JDAARM Cn1c(=O)oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(C(=O)[O-])c4)C3)ccc21 ZINC000020327381 527039163 /nfs/dbraw/zinc/03/91/63/527039163.db2.gz XTQLOBUQEUABTD-AWEZNQCLSA-N -1 0 459.480 1.869 50 0 JDAARM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cn3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711255 527104962 /nfs/dbraw/zinc/10/49/62/527104962.db2.gz CHZBSLXWIBKPSA-UHFFFAOYSA-N -1 0 477.930 1.172 50 0 JDAARM NS(=O)(=O)c1cccc(S(=O)(=O)[N-]c2c3ccccc3oc2C(=O)N2CCOCC2)c1 ZINC000012507996 527322916 /nfs/dbraw/zinc/32/29/16/527322916.db2.gz JLOSTDKQCJMESC-UHFFFAOYSA-N -1 0 465.509 1.353 50 0 JDAARM C[C@@H](Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cc2c(cc1Cl)OCO2)C(=O)[O-] ZINC000000891936 553829437 /nfs/dbraw/zinc/82/94/37/553829437.db2.gz JYJNZKIFIWSZOD-MRVPVSSYSA-N -1 0 452.876 1.429 50 0 biogenic JDAARM O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000000942861 553877840 /nfs/dbraw/zinc/87/78/40/553877840.db2.gz DUHIGYVLCQIGQD-UHFFFAOYSA-N -1 0 451.464 1.902 50 0 JDAARM COc1ccc(OC)c(-n2c(=O)[nH]c([O-])c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2=O)c1 ZINC000002144824 554065653 /nfs/dbraw/zinc/06/56/53/554065653.db2.gz BUZVDZNKAJCUCN-QGZVFWFLSA-N -1 0 456.407 1.526 50 0 biogenic JDAARM CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccco2)C2(C(=O)[N-]C(=O)NC2=O)[C@@H]2c3ccccc3C=NN12 ZINC000002218340 554099294 /nfs/dbraw/zinc/09/92/94/554099294.db2.gz WVIZHSKMPAOOCS-IKGGRYGDSA-N -1 0 450.451 1.830 50 0 JDAARM CCn1cc(C(=O)[O-])c(=O)c2cnc(N3CCN(C(=S)NC(=O)c4cccs4)CC3)nc21 ZINC000002316496 554145759 /nfs/dbraw/zinc/14/57/59/554145759.db2.gz HVYILVDGTRQVGL-UHFFFAOYSA-N -1 0 472.552 1.408 50 0 JDAARM Cc1ccc(OC[C@@H](O)Cn2c(N[C@H](Cc3ccccc3)C(=O)[O-])nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000002449741 554217198 /nfs/dbraw/zinc/21/71/98/554217198.db2.gz KLWVTIAGALPKIH-PKOBYXMFSA-N -1 0 493.520 1.279 50 0 JDAARM Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[n-]c(=O)c1NC(=O)c1ccco1 ZINC000002712483 554297656 /nfs/dbraw/zinc/29/76/56/554297656.db2.gz NDSYLOOERSGKQI-UHFFFAOYSA-N -1 0 454.512 1.638 50 0 JDAARM Cc1cc(C)n(CC(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n1 ZINC000002731542 554315939 /nfs/dbraw/zinc/31/59/39/554315939.db2.gz WAKDDRMSVXHWSO-CZUORRHYSA-N -1 0 480.597 1.191 50 0 JDAARM CCn1ccc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@H]23)n1 ZINC000002735612 554319203 /nfs/dbraw/zinc/31/92/03/554319203.db2.gz XYZDVVJBYDIGDO-IAQYHMDHSA-N -1 0 466.570 1.207 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)c4cn(C)nc4C)[C@H]3SC2)s1 ZINC000002782647 554342516 /nfs/dbraw/zinc/34/25/16/554342516.db2.gz OKZBUYHYBIHDNS-IAQYHMDHSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1cc(C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSc4nnc(C)s4)CS[C@@H]23)n(C)n1 ZINC000002782754 554342580 /nfs/dbraw/zinc/34/25/80/554342580.db2.gz FMFBTRUGXDXQGH-ABAIWWIYSA-N -1 0 466.570 1.033 50 0 JDAARM Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)[C@H](NC(=O)c4c(C)nn(C)c4C)[C@@H]3SC2)s1 ZINC000002782829 554342827 /nfs/dbraw/zinc/34/28/27/554342827.db2.gz JCJSGYYIOAZHCK-LRDDRELGSA-N -1 0 480.597 1.341 50 0 JDAARM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(c3ncccn3)CC2)cc1 ZINC000002857131 554383703 /nfs/dbraw/zinc/38/37/03/554383703.db2.gz CQYKZKQTFFIEIS-UHFFFAOYSA-N -1 0 456.557 1.586 50 0 JDAARM Cc1cccc(-n2c3c(c(=O)[n-]c2=S)[C@](NC(=O)CN2CCCC2=O)(C(F)(F)F)C(=O)N3)c1 ZINC000002877566 554399661 /nfs/dbraw/zinc/39/96/61/554399661.db2.gz SWYSQJMQQVYOJP-LJQANCHMSA-N -1 0 481.456 1.652 50 0 JDAARM O=C(CCn1c(=O)c2cc3c(cc2[n-]c1=S)OCO3)N1CCN(C(=O)c2ccco2)CC1 ZINC000002975326 554415317 /nfs/dbraw/zinc/41/53/17/554415317.db2.gz AOFGGTDOMCWXIY-UHFFFAOYSA-N -1 0 456.480 1.755 50 0 JDAARM C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)[O-] ZINC000003881479 554471680 /nfs/dbraw/zinc/47/16/80/554471680.db2.gz APGDTXUMTIZLCJ-ODCPPJKJSA-N -1 0 460.523 1.973 50 0 JDAARM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000004417354 554477319 /nfs/dbraw/zinc/47/73/19/554477319.db2.gz ZCHXWGULIMLQPJ-UHFFFAOYSA-N -1 0 491.551 1.789 50 0 JDAARM COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)N[C@H](C(=O)[O-])C(C)C)C(=O)[C@]31C ZINC000008789738 554682528 /nfs/dbraw/zinc/68/25/28/554682528.db2.gz OQTAMHKNOCDEJY-VGOTVNKLSA-N -1 0 456.499 1.826 50 0 biogenic JDAARM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])CC1 ZINC000008791096 554684247 /nfs/dbraw/zinc/68/42/47/554684247.db2.gz ODSSGDXDVMWCPA-GQGLESIBSA-N -1 0 484.594 1.293 50 0 JDAARM C[C@H](O)[C@H](NC(=O)[C@H](C)NC(=O)C1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008791504 554684666 /nfs/dbraw/zinc/68/46/66/554684666.db2.gz JOJHJQQTCUISGK-BQFCYCMXSA-N -1 0 477.558 1.410 50 0 biogenic JDAARM O=C(COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)NCCN1C(=O)CSC1=O ZINC000008826144 554715389 /nfs/dbraw/zinc/71/53/89/554715389.db2.gz WUVMABSZYOJJNM-UHFFFAOYSA-N -1 0 483.549 1.517 50 0 JDAARM C[C@H](O)[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000008918417 554814797 /nfs/dbraw/zinc/81/47/97/554814797.db2.gz JHRIZYALDVJKKK-SNRMKQJTSA-N -1 0 477.558 1.311 50 0 biogenic JDAARM CC(=O)NCSC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)[O-] ZINC000009013110 554864777 /nfs/dbraw/zinc/86/47/77/554864777.db2.gz IYDLBYSWONWDDX-OALUTQOASA-N -1 0 484.534 1.282 50 0 biogenic JDAARM O=C(NC1CC1)c1ccccc1[N-]S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009057876 554876927 /nfs/dbraw/zinc/87/69/27/554876927.db2.gz ZZAXIFZBRVQHPO-UHFFFAOYSA-N -1 0 465.553 1.401 50 0 JDAARM CC1=NN(CC(=O)[O-])c2nc3c(c(=O)n(Cc4ccc(Cl)cc4Cl)c(=O)n3C)n2C1 ZINC000009060092 554878579 /nfs/dbraw/zinc/87/85/79/554878579.db2.gz PBUWCKHKDITNSA-UHFFFAOYSA-N -1 0 451.270 1.532 50 0 JDAARM O=C([O-])c1ccc2c(c1)CCN2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000009113588 554900674 /nfs/dbraw/zinc/90/06/74/554900674.db2.gz HRUIRAXQYNHJDT-UHFFFAOYSA-N -1 0 452.510 1.157 50 0 JDAARM O=C(CCNS(=O)(=O)c1ccccc1F)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009126860 554921268 /nfs/dbraw/zinc/92/12/68/554921268.db2.gz WWLOJAJMAFDFEW-UHFFFAOYSA-N -1 0 479.515 1.724 50 0 JDAARM O=C(CNS(=O)(=O)c1cccc(F)c1)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000009130201 554929259 /nfs/dbraw/zinc/92/92/59/554929259.db2.gz RWPLKAOOMDMJFL-UHFFFAOYSA-N -1 0 465.488 1.334 50 0 JDAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(C(=O)[C@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000009185514 554958026 /nfs/dbraw/zinc/95/80/26/554958026.db2.gz XFMFHVKAVKURQZ-GJYPPUQNSA-N -1 0 467.588 1.516 50 0 JDAARM Cc1ccccc1N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)S(C)(=O)=O ZINC000009245026 555020705 /nfs/dbraw/zinc/02/07/05/555020705.db2.gz WJWWLNPWAIRVEZ-UHFFFAOYSA-N -1 0 475.552 1.991 50 0 JDAARM CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N[C@@H](C)C(=O)[O-] ZINC000009331495 555101137 /nfs/dbraw/zinc/10/11/37/555101137.db2.gz DZQKKUFHQVZFLY-YSSFQJQWSA-N -1 0 480.521 1.204 50 0 biogenic JDAARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000009367493 555129697 /nfs/dbraw/zinc/12/96/97/555129697.db2.gz LRRSLIBSXPJFGP-UHFFFAOYSA-N -1 0 459.402 1.387 50 0 JDAARM COc1cc(C(=O)OCC(=O)[N-]C(=O)c2ccccc2Cl)ccc1OCC(=O)N1CCOCC1 ZINC000009493743 555276401 /nfs/dbraw/zinc/27/64/01/555276401.db2.gz BRBWFURFRLDUDS-UHFFFAOYSA-N -1 0 490.896 1.700 50 0 JDAARM C[C@H](C(=O)Nc1cc(=O)nc2[n-]c(CCc3ccccc3)nn21)N1C(=O)c2ccccc2C1=O ZINC000009510782 555300226 /nfs/dbraw/zinc/30/02/26/555300226.db2.gz RHEDHATWKCTBTA-CQSZACIVSA-N -1 0 456.462 1.826 50 0 JDAARM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[n-]c2=O)cc1 ZINC000009518115 555312189 /nfs/dbraw/zinc/31/21/89/555312189.db2.gz NOXDNFBICQSUCU-UHFFFAOYSA-N -1 0 483.506 1.750 50 0 JDAARM CC(=O)Nc1nc(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)[n-]c(=O)c1NC(=O)c1ccccc1 ZINC000009518249 555312657 /nfs/dbraw/zinc/31/26/57/555312657.db2.gz RKTVPZSTEFZAOQ-CHWSQXEVSA-N -1 0 459.528 1.709 50 0 JDAARM Cc1ccc(S(=O)(=O)N2CCN([C@H]3CC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)CC2)cc1C ZINC000009646228 555359486 /nfs/dbraw/zinc/35/94/86/555359486.db2.gz FXUVYSUWROAVDR-FQEVSTJZSA-N -1 0 471.535 1.640 50 0 JDAARM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)n1 ZINC000013357626 555384665 /nfs/dbraw/zinc/38/46/65/555384665.db2.gz LUEZFHDDYRPRPN-UHFFFAOYSA-N -1 0 485.566 1.607 50 0 JDAARM Cn1c(SCC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])nnc1[C@H]1CCS(=O)(=O)C1 ZINC000013405559 555396719 /nfs/dbraw/zinc/39/67/19/555396719.db2.gz KPWWZEUFQHZVJA-BLLLJJGKSA-N -1 0 477.568 1.103 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)c(OC)c1 ZINC000009683736 555412463 /nfs/dbraw/zinc/41/24/63/555412463.db2.gz PRDFPCSJBOQRSX-HXUWFJFHSA-N -1 0 464.496 1.503 50 0 JDAARM O=C([O-])CN1C(=O)/C(=c2\sc3nc(-c4ccccc4Br)nn3c2=O)c2ccccc21 ZINC000013514138 555485093 /nfs/dbraw/zinc/48/50/93/555485093.db2.gz FIUZKFKHCMMTMR-NXVVXOECSA-N -1 0 483.303 1.930 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1C ZINC000013690107 555583758 /nfs/dbraw/zinc/58/37/58/555583758.db2.gz QUQCNWOVQYLEIG-CYBMUJFWSA-N -1 0 452.510 1.895 50 0 JDAARM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC ZINC000013690976 555585124 /nfs/dbraw/zinc/58/51/24/555585124.db2.gz ZULMHODCZLFLAZ-UHFFFAOYSA-N -1 0 482.536 1.985 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)[C@H](C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013692860 555587670 /nfs/dbraw/zinc/58/76/70/555587670.db2.gz NMEJGNSPLIJVJH-GFCCVEGCSA-N -1 0 470.525 1.826 50 0 JDAARM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(CCc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020111557 555648097 /nfs/dbraw/zinc/64/80/97/555648097.db2.gz GJKPDDXTZLKRGY-LJQANCHMSA-N -1 0 469.469 1.939 50 0 biogenic JDAARM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(CCc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020111558 555648170 /nfs/dbraw/zinc/64/81/70/555648170.db2.gz GJKPDDXTZLKRGY-IBGZPJMESA-N -1 0 469.469 1.939 50 0 biogenic JDAARM COc1ccccc1-n1c(=O)[nH]c([O-])c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1=O ZINC000020111615 555648488 /nfs/dbraw/zinc/64/84/88/555648488.db2.gz CFJWZWRMBKXZKH-SFHVURJKSA-N -1 0 453.451 1.555 50 0 biogenic JDAARM COc1c2c(cc3c1[C@H](CC(=O)c1c([O-])[nH]c(=O)n(Cc4ccccc4)c1=O)N(C)CC3)OCO2 ZINC000020113068 555650539 /nfs/dbraw/zinc/65/05/39/555650539.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N -1 0 479.489 1.830 50 0 biogenic JDAARM CS(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1 ZINC000010265800 555664799 /nfs/dbraw/zinc/66/47/99/555664799.db2.gz MJUMXQLIUAAGNU-UHFFFAOYSA-N -1 0 481.552 1.638 50 0 JDAARM NS(=O)(=O)c1ccc(CCNC(=O)CCCn2c(=O)c3cc4c(cc3[n-]c2=S)OCO4)cc1 ZINC000010274535 555670355 /nfs/dbraw/zinc/67/03/55/555670355.db2.gz UNQIYIDIVUPDFI-UHFFFAOYSA-N -1 0 490.563 1.574 50 0 JDAARM CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1 ZINC000020215596 555711767 /nfs/dbraw/zinc/71/17/67/555711767.db2.gz JWFLFIWMJMDLSK-UHFFFAOYSA-N -1 0 461.525 1.780 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)c1 ZINC000011858348 555838201 /nfs/dbraw/zinc/83/82/01/555838201.db2.gz DLYLQDHUEJEMOG-UHFFFAOYSA-N -1 0 456.498 1.580 50 0 JDAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1N1CCOCC1 ZINC000011906400 555854114 /nfs/dbraw/zinc/85/41/14/555854114.db2.gz SXBZVYHIUSPKFN-UHFFFAOYSA-N -1 0 481.552 1.399 50 0 JDAARM COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cc(OC)c(OC)c(OC)c1 ZINC000011906405 555854225 /nfs/dbraw/zinc/85/42/25/555854225.db2.gz PODZKQDBMRSIGO-UHFFFAOYSA-N -1 0 486.524 1.588 50 0 JDAARM CC(C)(C)OC(=O)N[C@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)[O-] ZINC000022052645 555866555 /nfs/dbraw/zinc/86/65/55/555866555.db2.gz XTQNFOCBPUXJCS-AESZEHBQSA-N -1 0 472.608 1.977 50 0 JDAARM NS(=O)(=O)c1ccc(CCNC(=O)CSc2nc3c(-c4ccccc4)c[n-]n3c(=O)n2)cc1 ZINC000015084647 555874582 /nfs/dbraw/zinc/87/45/82/555874582.db2.gz FRDIJPYJQSJSJS-UHFFFAOYSA-N -1 0 484.563 1.183 50 0 JDAARM Cc1nn(C[C@H](C)C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)[O-])c(C)c1Br ZINC000022566444 555936223 /nfs/dbraw/zinc/93/62/23/555936223.db2.gz ZODSRFUGNOWACW-JOBLEWOTSA-N -1 0 459.366 1.530 50 0 JDAARM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)[C@@H](C)n3nc(C(F)(F)F)cc3C)[C@@H]2SC1 ZINC000022712388 555946347 /nfs/dbraw/zinc/94/63/47/555946347.db2.gz VIOHAEUPVFQPIE-CVKUXFQVSA-N -1 0 476.433 1.073 50 0 JDAARM COCCOc1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(C(=O)[O-])cc1OC ZINC000012521394 555992732 /nfs/dbraw/zinc/99/27/32/555992732.db2.gz KQMBIZXCKROPKA-UHFFFAOYSA-N -1 0 452.441 1.664 50 0 JDAARM O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)Nc3cccc(C(=O)NCC(F)(F)F)c3)cc21 ZINC000022990191 555995780 /nfs/dbraw/zinc/99/57/80/555995780.db2.gz AJHTZADAWXKMJP-UHFFFAOYSA-N -1 0 487.412 1.590 50 0 JDAARM C[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)C1=O ZINC000023079011 556006088 /nfs/dbraw/zinc/00/60/88/556006088.db2.gz RQJLDXOKFGOXTD-JOCHJYFZSA-N -1 0 480.506 1.683 50 0 JDAARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2)n1 ZINC000012539080 556012203 /nfs/dbraw/zinc/01/22/03/556012203.db2.gz AUDQMFWKZFVEFN-QZTJIDSGSA-N -1 0 469.523 1.784 50 0 JDAARM COc1cc([C@H]2CC(c3c([O-])n(C)c(=S)n(C)c3=O)=NN2C(C)=O)cc(OC)c1OC(C)=O ZINC000015834832 556019978 /nfs/dbraw/zinc/01/99/78/556019978.db2.gz NWNZESUTYGVLDJ-CQSZACIVSA-N -1 0 476.511 1.799 50 0 JDAARM COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)N(CC(=O)[O-])C(=O)CO3)ccc1Cl ZINC000023144787 556022800 /nfs/dbraw/zinc/02/28/00/556022800.db2.gz DAMSEEMJOFLPDH-UHFFFAOYSA-N -1 0 454.844 1.737 50 0 JDAARM O=C(CCn1[n-]c(=O)ccc1=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012548425 556026167 /nfs/dbraw/zinc/02/61/67/556026167.db2.gz RVERIMPTCWDPCL-UHFFFAOYSA-N -1 0 486.506 1.528 50 0 JDAARM Cc1ccc(S(=O)(=O)N[C@H](C(=O)N2CCC(C(=O)N[C@H](C)C(=O)[O-])CC2)C(C)C)cc1 ZINC000015958379 556089995 /nfs/dbraw/zinc/08/99/95/556089995.db2.gz GGSBIGVPZXFKJQ-QAPCUYQASA-N -1 0 453.561 1.126 50 0 JDAARM CC(=O)Nc1nc(SCC(=O)NC[C@@H]2CCCO2)[n-]c(=O)c1NC(=O)c1cccs1 ZINC000015961073 556092447 /nfs/dbraw/zinc/09/24/47/556092447.db2.gz RCRZGHDQLOUDDX-NSHDSACASA-N -1 0 451.530 1.429 50 0 JDAARM CC[C@H](C)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](C)NS(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] ZINC000015998895 556103870 /nfs/dbraw/zinc/10/38/70/556103870.db2.gz XFMFHVKAVKURQZ-FRQCXROJSA-N -1 0 467.588 1.516 50 0 JDAARM O=C([O-])c1cc2c(cc1NS(=O)(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)OCCCO2 ZINC000023955832 556104265 /nfs/dbraw/zinc/10/42/65/556104265.db2.gz YSLWMQZWVRWDLS-UHFFFAOYSA-N -1 0 498.535 1.368 50 0 JDAARM C[C@@H](O)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)CC1)C(=O)[O-] ZINC000012759031 556108953 /nfs/dbraw/zinc/10/89/53/556108953.db2.gz LPMMFLLUYCTOOZ-OTYXRUKQSA-N -1 0 472.869 1.710 50 0 JDAARM O=C(CSC1=NC(=O)C(Cc2ccccc2)C([O-])=N1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000016040817 556121520 /nfs/dbraw/zinc/12/15/20/556121520.db2.gz ZLKMMIWPGWHPAG-DLBZAZTESA-N -1 0 464.547 1.966 50 0 biogenic JDAARM CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)NCC1CCC(C(=O)N[C@H](CC(N)=O)C(=O)[O-])CC1 ZINC000012886920 556124668 /nfs/dbraw/zinc/12/46/68/556124668.db2.gz ODSSGDXDVMWCPA-BHUNQDJPSA-N -1 0 484.594 1.293 50 0 JDAARM NS(=O)(=O)c1ccc(CNC(=O)CCc2csc([N-]S(=O)(=O)c3ccccc3)n2)cc1 ZINC000016848372 556169798 /nfs/dbraw/zinc/16/97/98/556169798.db2.gz ZJKPVDFUDGSJLE-UHFFFAOYSA-N -1 0 480.593 1.840 50 0 JDAARM CC(C)[C@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)[N-]OCc1ccccc1 ZINC000012982188 556175423 /nfs/dbraw/zinc/17/54/23/556175423.db2.gz MVDUDGKNYRTXPI-NRFANRHFSA-N -1 0 475.567 1.710 50 0 JDAARM CC(C)[C@@H](NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)[N-]OCc1ccccc1 ZINC000012982187 556175427 /nfs/dbraw/zinc/17/54/27/556175427.db2.gz MVDUDGKNYRTXPI-OAQYLSRUSA-N -1 0 475.567 1.710 50 0 JDAARM COc1ccccc1-n1nc(C(N)=O)/c(=N/C(=S)[N-]S(=O)(=O)c2ccc(C)cc2)s1 ZINC000016956983 556187611 /nfs/dbraw/zinc/18/76/11/556187611.db2.gz KMWLJNDGVFMRFT-JZJYNLBNSA-N -1 0 463.566 1.514 50 0 JDAARM O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000013095186 556286686 /nfs/dbraw/zinc/28/66/86/556286686.db2.gz JFIMWWWEPQSNKA-IRXDYDNUSA-N -1 0 457.512 1.781 50 0 JDAARM Nc1nc2c(nc(Sc3ccc(Cl)cc3)n2[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1 ZINC000028711406 556340221 /nfs/dbraw/zinc/34/02/21/556340221.db2.gz ZDJHIEHUVPCEDK-IDTAVKCVSA-N -1 0 487.818 1.281 50 0 in-vitro JDAARM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c(OC)c1 ZINC000031772994 556403411 /nfs/dbraw/zinc/40/34/11/556403411.db2.gz KBAIUGGVDYUSSK-MRXNPFEDSA-N -1 0 475.566 1.465 50 0 JDAARM COc1ccc(OC)c([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031772990 556403465 /nfs/dbraw/zinc/40/34/65/556403465.db2.gz LUEMNNRDWFOSKR-MRXNPFEDSA-N -1 0 475.566 1.465 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c(OC)c1 ZINC000031772996 556403481 /nfs/dbraw/zinc/40/34/81/556403481.db2.gz KBAIUGGVDYUSSK-INIZCTEOSA-N -1 0 475.566 1.465 50 0 JDAARM COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000032926236 556543205 /nfs/dbraw/zinc/54/32/05/556543205.db2.gz QWERELKTRVLUCY-GFCCVEGCSA-N -1 0 460.480 1.691 50 0 JDAARM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(N3C(=O)N(C4CC4)C(=O)C3O)c2)cc1 ZINC000032932366 556547459 /nfs/dbraw/zinc/54/74/59/556547459.db2.gz BMYRRZRULOJSRD-UHFFFAOYSA-N -1 0 494.551 1.436 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2C)CC1 ZINC000032946888 556562237 /nfs/dbraw/zinc/56/22/37/556562237.db2.gz AYCBRZVHQVJFLK-UHFFFAOYSA-N -1 0 454.527 1.830 50 0 JDAARM CCOC(=O)[C@@](NC(C)=O)(Nc1ccc(S(=O)(=O)[N-]c2ccncn2)cc1)C(F)(F)F ZINC000008681150 562951183 /nfs/dbraw/zinc/95/11/83/562951183.db2.gz CPGNENGHADMFMA-MRXNPFEDSA-N -1 0 461.422 1.647 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033006916 569614992 /nfs/dbraw/zinc/61/49/92/569614992.db2.gz RCUOLQJQXVWIPD-UHFFFAOYSA-N -1 0 476.555 1.070 50 0 JDAARM COCCNC(=O)CN1CCN(c2ccc(NC(=O)c3ccccc3OC)c(C(=O)[O-])c2)CC1 ZINC000064590201 569621353 /nfs/dbraw/zinc/62/13/53/569621353.db2.gz VLQNTFNSGWSVHL-UHFFFAOYSA-N -1 0 470.526 1.530 50 0 JDAARM CC[C@H](C)Oc1ccc(-c2nnc(CCC(=O)NCCN3CCOCC3)c(=O)[n-]2)cc1OC ZINC000034767077 569658520 /nfs/dbraw/zinc/65/85/20/569658520.db2.gz XVBVETMUWAJESK-INIZCTEOSA-N -1 0 459.547 1.811 50 0 JDAARM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCCCC4)c3c2)cc1 ZINC000065115277 569665439 /nfs/dbraw/zinc/66/54/39/569665439.db2.gz MRUPSNMLASQYLZ-UHFFFAOYSA-N -1 0 464.525 1.902 50 0 JDAARM Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)C3CN(S(=O)(=O)C4CC4)C3)cc2)c1C ZINC000070838432 569695919 /nfs/dbraw/zinc/69/59/19/569695919.db2.gz MJZRFJUPEXPSNL-UHFFFAOYSA-N -1 0 454.530 1.455 50 0 JDAARM Cc1c(NC(=O)c2cnc([O-])n(Cc3ccc4c(c3)OCO4)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000077099330 569704726 /nfs/dbraw/zinc/70/47/26/569704726.db2.gz HZDDXJMQHKADTG-UHFFFAOYSA-N -1 0 475.461 1.776 50 0 JDAARM O=C(Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1c[nH]c(=O)n(Cc2ccccc2F)c1=O ZINC000077099854 569704802 /nfs/dbraw/zinc/70/48/02/569704802.db2.gz VHPMTQOAWREZQN-UHFFFAOYSA-N -1 0 496.480 1.567 50 0 JDAARM CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)c3ccccc3F)c3ccccc3)C(=O)N2[C@H]1C(=O)[O-] ZINC000035678164 569706498 /nfs/dbraw/zinc/70/64/98/569706498.db2.gz BHZXIKVQEXLQCR-PZTGFMGMSA-N -1 0 471.510 1.929 50 0 JDAARM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c(OC)c1 ZINC000085651679 569713301 /nfs/dbraw/zinc/71/33/01/569713301.db2.gz KRVREAHSKILOSD-UHFFFAOYSA-N -1 0 493.563 1.740 50 0 JDAARM Cn1nc(N2CCC(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)CC2)ccc1=O ZINC000090592482 569720978 /nfs/dbraw/zinc/72/09/78/569720978.db2.gz BEHXYNQLCWHULA-UHFFFAOYSA-N -1 0 474.568 1.893 50 0 JDAARM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(Cc3ccccc3)c1[O-])N(C(C)=O)CC2 ZINC000100758935 569769134 /nfs/dbraw/zinc/76/91/34/569769134.db2.gz KDXUQNKGABCJBX-OAQYLSRUSA-N -1 0 451.479 1.802 50 0 biogenic JDAARM CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN([C@H]4CCS(=O)(=O)C4)CC3)c2c1 ZINC000036356929 569771877 /nfs/dbraw/zinc/77/18/77/569771877.db2.gz MNPJRIQRWFNRQC-OXJNMPFZSA-N -1 0 462.572 1.693 50 0 JDAARM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[NH+]1CCN(c2ncccn2)CC1 ZINC000036359072 569772239 /nfs/dbraw/zinc/77/22/39/569772239.db2.gz KBFRBHBOGLDBFA-FQEVSTJZSA-N -1 0 452.471 1.709 50 0 JDAARM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[NH+]1CCN(CC(=O)N3CCCC3)CC1)cn2CC(=O)[O-] ZINC000036365214 569772826 /nfs/dbraw/zinc/77/28/26/569772826.db2.gz AKCZYPFNHNJNQH-QFIPXVFZSA-N -1 0 458.515 1.100 50 0 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O=C(CN1CCN(C(=O)CCc2nnc(-c3ccc(F)c(F)c3)[n-]c2=O)CC1)N1CCCC1 ZINC000040426218 569827949 /nfs/dbraw/zinc/82/79/49/569827949.db2.gz IYCNLUOKSVSKNT-UHFFFAOYSA-N -1 0 460.485 1.222 50 0 JDAARM COc1ccc([C@H](c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000102973641 569830411 /nfs/dbraw/zinc/83/04/11/569830411.db2.gz ONJICNSLARSMIK-GFCCVEGCSA-N -1 0 458.521 1.611 50 0 JDAARM O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000103035829 569832207 /nfs/dbraw/zinc/83/22/07/569832207.db2.gz JFIMWWWEPQSNKA-CALCHBBNSA-N -1 0 457.512 1.781 50 0 JDAARM COc1ccc([C@H](c2nnnn2-c2ccc(OC)cc2)N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)cc1 ZINC000169678621 569869211 /nfs/dbraw/zinc/86/92/11/569869211.db2.gz PVGNDPBTWWLNIV-RCCCMVMJSA-N -1 0 489.488 1.636 50 0 JDAARM COC(=O)C[C@H](c1cc2cc3c(cc2[nH]c1=O)OCCO3)c1c(O)cc(C)n(CC(=O)[O-])c1=O ZINC000217877547 569881987 /nfs/dbraw/zinc/88/19/87/569881987.db2.gz HMUWSJSWMYJRMJ-CYBMUJFWSA-N -1 0 470.434 1.255 50 0 biogenic 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