smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1OC ZINC000003378621 194308899 /nfs/dbraw/zinc/30/88/99/194308899.db2.gz ICBJVIWGIADGFU-UHFFFAOYSA-N -1 1 462.402 1.581 50 0 JDAAMM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc(N3CCCS3(=O)=O)cc2)c1 ZINC000012653272 195077080 /nfs/dbraw/zinc/07/70/80/195077080.db2.gz OMXLYBGRUNAOQN-UHFFFAOYSA-N -1 1 468.509 1.601 50 0 JDAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000012882629 195169121 /nfs/dbraw/zinc/16/91/21/195169121.db2.gz UNZNMYRTDVBSNM-RXYORGTDSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000012882622 195169263 /nfs/dbraw/zinc/16/92/63/195169263.db2.gz UNZNMYRTDVBSNM-ODSAXCBOSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000012883017 195169398 /nfs/dbraw/zinc/16/93/98/195169398.db2.gz WIIFZSHMXMVSCO-CPVJYWEUSA-N -1 1 491.500 1.818 50 0 biogenic JDAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000012883432 195169694 /nfs/dbraw/zinc/16/96/94/195169694.db2.gz VIKKRIPDMMYURS-FRLSHVLYSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM CCOc1cc2c(cc1CNC(=O)CCc1c(C)nc(N3CCOCC3)[n-]c1=O)O[C@H](C)C2 ZINC000021404219 195300987 /nfs/dbraw/zinc/30/09/87/195300987.db2.gz RVXSDBOVCIGIIN-OAHLLOKOSA-N -1 1 456.543 1.886 50 0 JDAAMM COC[C@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2 ZINC000012246116 522628092 /nfs/dbraw/zinc/62/80/92/522628092.db2.gz CEYSILNGBUFKQD-ZDUSSCGKSA-N -1 1 498.627 1.968 50 0 JDAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000021711368 524438603 /nfs/dbraw/zinc/43/86/03/524438603.db2.gz SSPLPLBVLPINDC-UHFFFAOYSA-N -1 1 470.551 1.740 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)cc1OC ZINC000033115492 525080461 /nfs/dbraw/zinc/08/04/61/525080461.db2.gz FXZMXGKGVDNJIO-UHFFFAOYSA-N -1 1 489.594 1.985 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1F ZINC000033281512 525305222 /nfs/dbraw/zinc/30/52/22/525305222.db2.gz ZFQWQQJVFUDJGR-UHFFFAOYSA-N -1 1 488.541 1.961 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)cc1S(=O)(=O)N1CCOCC1 ZINC000012462409 525305668 /nfs/dbraw/zinc/30/56/68/525305668.db2.gz ALLDXYKLBQJDRV-UHFFFAOYSA-N -1 1 467.525 1.262 50 0 JDAAMM COc1cccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c1 ZINC000012436431 525843036 /nfs/dbraw/zinc/84/30/36/525843036.db2.gz BDWFTRBKZOELFS-UHFFFAOYSA-N -1 1 458.521 1.611 50 0 JDAAMM C[C@H](OC(=O)c1sccc1[N-]S(C)(=O)=O)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F ZINC000040138918 525894458 /nfs/dbraw/zinc/89/44/58/525894458.db2.gz KEWHJPBJGVCOAW-QMMMGPOBSA-N -1 1 479.458 1.837 50 0 JDAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033281399 526210608 /nfs/dbraw/zinc/21/06/08/526210608.db2.gz YJNKNEQYTLBZSY-UHFFFAOYSA-N -1 1 486.550 1.522 50 0 JDAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)c1 ZINC000033115510 526244155 /nfs/dbraw/zinc/24/41/55/526244155.db2.gz HDBICGKPYZDCKT-UHFFFAOYSA-N -1 1 459.568 1.976 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033281515 527104908 /nfs/dbraw/zinc/10/49/08/527104908.db2.gz DHQPXYPOBHKSIH-UHFFFAOYSA-N -1 1 492.504 1.792 50 0 JDAAMM Nc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 ZINC000013598187 527440821 /nfs/dbraw/zinc/44/08/21/527440821.db2.gz DCRREVUKYWBDTB-UHFFFAOYSA-N -1 1 459.553 1.131 50 0 JDAAMM NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 ZINC000002134708 554061551 /nfs/dbraw/zinc/06/15/51/554061551.db2.gz QBXDKCCBSLSACA-UHFFFAOYSA-N -1 1 457.489 1.935 50 0 JDAAMM Cc1ccc2c(c1)[C@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000002161219 554074326 /nfs/dbraw/zinc/07/43/26/554074326.db2.gz PFGHGTKBDRJXQS-IJUKNHKESA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM NC(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)cc(C(N)=O)c1 ZINC000002650301 554266063 /nfs/dbraw/zinc/26/60/63/554266063.db2.gz AKEFLXYYIOSXBL-UHFFFAOYSA-N -1 1 496.501 1.709 50 0 JDAAMM CCOC(=O)c1ccc(NC(=O)Cc2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2[O-])cc1 ZINC000002668710 554279411 /nfs/dbraw/zinc/27/94/11/554279411.db2.gz CYJANLDSVIACKE-MRXNPFEDSA-N -1 1 476.536 1.949 50 0 JDAAMM CCCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006181056 554515542 /nfs/dbraw/zinc/51/55/42/554515542.db2.gz NZWFUSVSSNLSPC-UHFFFAOYSA-N -1 1 463.556 1.976 50 0 JDAAMM CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3ccccc32)cc1 ZINC000008789268 554681618 /nfs/dbraw/zinc/68/16/18/554681618.db2.gz KGPHPWITNOPDPW-GHCZAOPSSA-N -1 1 463.446 1.402 50 0 biogenic JDAAMM CN(C(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008860745 554757018 /nfs/dbraw/zinc/75/70/18/554757018.db2.gz SJPDFJWAXOGFEX-IRXDYDNUSA-N -1 1 478.596 1.368 50 0 JDAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCOC[C@@H]43)C2=O)cc1OC ZINC000009009785 554863247 /nfs/dbraw/zinc/86/32/47/554863247.db2.gz VIVTYDAVBLUEPY-PXDATVDWSA-N -1 1 465.506 1.773 50 0 biogenic JDAAMM CN(C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)[C@H]1CCS(=O)(=O)C1 ZINC000009217159 554985779 /nfs/dbraw/zinc/98/57/79/554985779.db2.gz SMEZLLLKCHFERD-HNNXBMFYSA-N -1 1 452.510 1.475 50 0 JDAAMM COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1 ZINC000009252632 555027676 /nfs/dbraw/zinc/02/76/76/555027676.db2.gz RYTGMNTWLBCQHT-HXUWFJFHSA-N -1 1 463.494 1.257 50 0 JDAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000009332786 555101787 /nfs/dbraw/zinc/10/17/87/555101787.db2.gz OSDRGYHAAJZKRC-AEFFLSMTSA-N -1 1 450.838 1.413 50 0 JDAAMM COc1ccccc1C(c1c([O-])nc2n(c1=O)CCS2)c1c(O)nc2n(c1=O)CCS2 ZINC000009335061 555102432 /nfs/dbraw/zinc/10/24/32/555102432.db2.gz RKOLDZZWVGVENC-UHFFFAOYSA-N -1 1 458.521 1.611 50 0 JDAAMM Cc1c(CC(=O)N2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000009410533 555176892 /nfs/dbraw/zinc/17/68/92/555176892.db2.gz CMWDOWPBQKTNEP-NRFANRHFSA-N -1 1 480.473 1.566 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(N)(=O)=O)c2)cc1Br ZINC000009493502 555275696 /nfs/dbraw/zinc/27/56/96/555275696.db2.gz QPCKAFPODVWZQN-UHFFFAOYSA-N -1 1 451.320 1.915 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]n3)ccc2N2CCOCC2)cc1 ZINC000009545163 555337675 /nfs/dbraw/zinc/33/76/75/555337675.db2.gz IEESFHGCVUEBBY-UHFFFAOYSA-N -1 1 485.522 1.668 50 0 JDAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000013357557 555384214 /nfs/dbraw/zinc/38/42/14/555384214.db2.gz GOFHZXZZGPLQFP-UHFFFAOYSA-N -1 1 486.550 1.522 50 0 JDAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000013357527 555384333 /nfs/dbraw/zinc/38/43/33/555384333.db2.gz YSYBRJAEKJDPKN-UHFFFAOYSA-N -1 1 472.523 1.132 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)cc1OC ZINC000009683733 555412088 /nfs/dbraw/zinc/41/20/88/555412088.db2.gz APGYWUBBPHGRRA-HXUWFJFHSA-N -1 1 464.496 1.503 50 0 JDAAMM COc1ccc(C(=O)OCC(=O)[N-]C(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000009613199 555448260 /nfs/dbraw/zinc/44/82/60/555448260.db2.gz KPIVPEHEBDVDTF-UHFFFAOYSA-N -1 1 496.925 1.483 50 0 JDAAMM CC(C)(C)c1ccc(C(=O)[N-]C(=O)COC(=O)CCNC2=NS(=O)(=O)c3ccccc32)cc1 ZINC000009961610 555565157 /nfs/dbraw/zinc/56/51/57/555565157.db2.gz IDLCRMKQBXWOGG-UHFFFAOYSA-N -1 1 471.535 1.913 50 0 JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1[O-] ZINC000020113037 555650671 /nfs/dbraw/zinc/65/06/71/555650671.db2.gz RGWCDFWGTFUZAV-OAHLLOKOSA-N -1 1 495.488 1.779 50 0 biogenic JDAAMM O=C(CCCn1c(=O)oc2ccccc21)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014246949 555750273 /nfs/dbraw/zinc/75/02/73/555750273.db2.gz AUXZDNUKARJNID-UHFFFAOYSA-N -1 1 461.496 1.740 50 0 JDAAMM COC(=O)Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000014248734 555751960 /nfs/dbraw/zinc/75/19/60/555751960.db2.gz LTLGCLFQVJXQKY-AWEZNQCLSA-N -1 1 494.595 1.779 50 0 JDAAMM CS(=O)(=O)N1CCCc2cc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3[O-])ccc21 ZINC000014249401 555752499 /nfs/dbraw/zinc/75/24/99/555752499.db2.gz VGPFETFDLYSOLK-UHFFFAOYSA-N -1 1 495.579 1.378 50 0 JDAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1ccc(S(=O)(=O)NC2CC2)cc1 ZINC000014251769 555754007 /nfs/dbraw/zinc/75/40/07/555754007.db2.gz RPYKSMSBXIIMPH-UHFFFAOYSA-N -1 1 465.553 1.870 50 0 JDAAMM C[C@H](OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)NC(N)=O ZINC000011307135 555771556 /nfs/dbraw/zinc/77/15/56/555771556.db2.gz JRRPVKCYUONQSP-YFKPBYRVSA-N -1 1 477.120 1.161 50 0 JDAAMM CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000015565709 555915719 /nfs/dbraw/zinc/91/57/19/555915719.db2.gz LHWVTCDSPIVZFB-UHFFFAOYSA-N -1 1 473.960 1.521 50 0 JDAAMM Cc1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(C)c(C(N)=O)c1 ZINC000022358381 555925163 /nfs/dbraw/zinc/92/51/63/555925163.db2.gz CIHSZYGEOTULOG-UHFFFAOYSA-N -1 1 453.542 1.224 50 0 JDAAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCN1CCc3ccccc3C1)c2=O ZINC000012415802 555977138 /nfs/dbraw/zinc/97/71/38/555977138.db2.gz XTPCWGKAZCXJSN-UHFFFAOYSA-N -1 1 452.536 1.646 50 0 JDAAMM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)N1CCCC1 ZINC000023742006 556087098 /nfs/dbraw/zinc/08/70/98/556087098.db2.gz NFCFDNKWOHGGSE-ZDUSSCGKSA-N -1 1 458.496 1.825 50 0 JDAAMM COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1OC ZINC000016946203 556183195 /nfs/dbraw/zinc/18/31/95/556183195.db2.gz HJRHZJAEXZXABN-UHFFFAOYSA-N -1 1 488.547 1.620 50 0 JDAAMM COc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000025248413 556206094 /nfs/dbraw/zinc/20/60/94/556206094.db2.gz NTHZHXOPJILSGV-UHFFFAOYSA-N -1 1 490.943 1.869 50 0 JDAAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(c3ccccc3F)CCN21 ZINC000018083094 556285159 /nfs/dbraw/zinc/28/51/59/556285159.db2.gz YQGZSMVCGPGYAZ-IBGZPJMESA-N -1 1 465.485 1.778 50 0 JDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773005 556403530 /nfs/dbraw/zinc/40/35/30/556403530.db2.gz GDKWBDFQCFZSNX-GOSISDBHSA-N -1 1 457.551 1.651 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@@]3(C)NC(=O)NC3=O)c2)cc1 ZINC000032935279 556550553 /nfs/dbraw/zinc/55/05/53/556550553.db2.gz LQPVBBJNZPHICV-HXUWFJFHSA-N -1 1 480.568 1.573 50 0 JDAAMM CS(=O)(=O)N(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Br)S(C)(=O)=O ZINC000062569454 569611294 /nfs/dbraw/zinc/61/12/94/569611294.db2.gz JMRUWXMSHZXOJL-UHFFFAOYSA-N -1 1 483.387 1.976 50 0 JDAAMM COCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1 ZINC000071765050 569697278 /nfs/dbraw/zinc/69/72/78/569697278.db2.gz NQECYVPEEXYMGS-UHFFFAOYSA-N -1 1 462.347 1.632 50 0 JDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651793 569713412 /nfs/dbraw/zinc/71/34/12/569713412.db2.gz WKAQFQCHVXDLKF-UHFFFAOYSA-N -1 1 475.548 1.925 50 0 JDAAMM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000036353988 569771677 /nfs/dbraw/zinc/77/16/77/569771677.db2.gz GEKKSVUNQRNDGQ-QFIPXVFZSA-N -1 1 471.558 1.365 50 0 JDAAMM CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 ZINC000036357508 569771912 /nfs/dbraw/zinc/77/19/12/569771912.db2.gz WCMRAMOAVRKTLG-JOCHJYFZSA-N -1 1 471.558 1.365 50 0 JDAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456307 569798089 /nfs/dbraw/zinc/79/80/89/569798089.db2.gz LTVFLTCLOVBZOT-GOSISDBHSA-N -1 1 450.451 1.946 50 0 JDAAMM COc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1C(C)=O ZINC000101456827 569798337 /nfs/dbraw/zinc/79/83/37/569798337.db2.gz NAWNCHLQDFQBMQ-QGZVFWFLSA-N -1 1 450.451 1.946 50 0 JDAAMM COc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1C(C)=O ZINC000101456823 569798381 /nfs/dbraw/zinc/79/83/81/569798381.db2.gz NAWNCHLQDFQBMQ-KRWDZBQOSA-N -1 1 450.451 1.946 50 0 JDAAMM COc1ccccc1-n1c([O-])c(C2=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101762793 569803586 /nfs/dbraw/zinc/80/35/86/569803586.db2.gz USHLHJMQIJCTJT-CYBMUJFWSA-N -1 1 468.466 1.705 50 0 JDAAMM COc1ccccc1-n1c([O-])c(C2=NN[C@@H](c3ccc(OC)c(OC)c3OC)C2)c(=O)[nH]c1=O ZINC000101762802 569803610 /nfs/dbraw/zinc/80/36/10/569803610.db2.gz CPFXZXFMTHHZQQ-CYBMUJFWSA-N -1 1 468.466 1.705 50 0 JDAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc(OC)c1OC ZINC000101762318 569803716 /nfs/dbraw/zinc/80/37/16/569803716.db2.gz FZTMBMCPHQNPMU-HNNXBMFYSA-N -1 1 452.467 1.755 50 0 JDAAMM 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Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4no[n+]([O-])c4c3)cc2)n1 ZINC000013728423 524591315 /nfs/dbraw/zinc/59/13/15/524591315.db2.gz MGVAFWKEZFVXLY-UHFFFAOYSA-N -1 1 476.496 1.470 50 0 JDAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033281536 524692086 /nfs/dbraw/zinc/69/20/86/524692086.db2.gz XOTXMWYOWLYMKC-UHFFFAOYSA-N -1 1 470.551 1.822 50 0 JDAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711409 524999414 /nfs/dbraw/zinc/99/94/14/524999414.db2.gz FYGZBRMETIIZNW-UHFFFAOYSA-N -1 1 474.514 1.571 50 0 JDAAMM Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000010897911 525043884 /nfs/dbraw/zinc/04/38/84/525043884.db2.gz QKNWIYUOJVRNGX-UHFFFAOYSA-N -1 1 487.456 1.331 50 0 JDAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281458 525272058 /nfs/dbraw/zinc/27/20/58/525272058.db2.gz HWGDJJKZCSBUIB-UHFFFAOYSA-N -1 1 470.551 1.822 50 0 JDAAMM 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1.507 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCOCC1 ZINC000009526115 555320105 /nfs/dbraw/zinc/32/01/05/555320105.db2.gz FNKPCHAEGOGKSR-UHFFFAOYSA-N -1 1 483.568 1.364 50 0 JDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000013357575 555384226 /nfs/dbraw/zinc/38/42/26/555384226.db2.gz FBDDAOMPJXFHDD-UHFFFAOYSA-N -1 1 484.534 1.326 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000013357536 555384296 /nfs/dbraw/zinc/38/42/96/555384296.db2.gz VBZJQKVUHCROLN-UHFFFAOYSA-N -1 1 476.942 1.777 50 0 JDAAMM CN(C(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000009613477 555449211 /nfs/dbraw/zinc/44/92/11/555449211.db2.gz ADSIQENSZIWKOC-KRWDZBQOSA-N -1 1 466.537 1.290 50 0 JDAAMM COC(=O)C1CCN(C(=O)COC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)CC1 ZINC000009630988 555459284 /nfs/dbraw/zinc/45/92/84/555459284.db2.gz QPIYGUXGWSEKPO-UHFFFAOYSA-N -1 1 467.327 1.227 50 0 JDAAMM 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 555488878 /nfs/dbraw/zinc/48/88/78/555488878.db2.gz RUNKJYRHMGQNLC-ZDUSSCGKSA-N -1 1 456.455 1.549 50 0 JDAAMM Cc1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000013723553 555599028 /nfs/dbraw/zinc/59/90/28/555599028.db2.gz HOXCCUZRJFPHNC-UHFFFAOYSA-N -1 1 487.581 1.146 50 0 JDAAMM O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014242829 555744827 /nfs/dbraw/zinc/74/48/27/555744827.db2.gz PUYJJJIHMPQUPM-UHFFFAOYSA-N -1 1 467.931 1.825 50 0 JDAAMM O=C(C[C@H]1Sc2ccccc2NC1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014244999 555746818 /nfs/dbraw/zinc/74/68/18/555746818.db2.gz QLPMOUWTLDAKEC-GOSISDBHSA-N -1 1 463.537 1.855 50 0 JDAAMM C[C@@H](OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)C(=O)NC(N)=O ZINC000011307147 555771616 /nfs/dbraw/zinc/77/16/16/555771616.db2.gz JRRPVKCYUONQSP-RXMQYKEDSA-N -1 1 477.120 1.161 50 0 JDAAMM 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COC(=O)c1cc(Cl)ccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000040122753 569816779 /nfs/dbraw/zinc/81/67/79/569816779.db2.gz GRRIHQRODPOEJZ-UHFFFAOYSA-N -1 1 454.844 1.737 50 0 JDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)OCC(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000040153086 569820365 /nfs/dbraw/zinc/82/03/65/569820365.db2.gz NFNIJACBQLBVAN-GOSISDBHSA-N -1 1 494.529 1.570 50 0 JDAAMM Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)c3ccc(CN4C(=O)CCC4=O)cc3)CC2)c1 ZINC000040156132 569820958 /nfs/dbraw/zinc/82/09/58/569820958.db2.gz IOECUUOLEMFXGP-UHFFFAOYSA-N -1 1 471.535 1.496 50 0 JDAAMM Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCCN3C(=O)c3cccs3)CC2)c1 ZINC000040156134 569821175 /nfs/dbraw/zinc/82/11/75/569821175.db2.gz LGIKUPXFKBNCFX-MRXNPFEDSA-N -1 1 463.581 1.900 50 0 JDAAMM O=C(NCCn1nc2ccccn2c1=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000040158508 569822033 /nfs/dbraw/zinc/82/20/33/569822033.db2.gz MSIKAUKMJJEMRD-UHFFFAOYSA-N -1 1 495.517 1.498 50 0 JDAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3cccc(Cl)c3)c(=O)c1-2 ZINC000103526640 569835656 /nfs/dbraw/zinc/83/56/56/569835656.db2.gz OSDRGYHAAJZKRC-FUHWJXTLSA-N -1 1 450.838 1.413 50 0 JDAAMM O=C(Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-])c1ccc(N2CCCS2(=O)=O)cc1 ZINC000105291805 569852798 /nfs/dbraw/zinc/85/27/98/569852798.db2.gz HWASVDOXGGQFIQ-UHFFFAOYSA-N -1 1 465.553 1.969 50 0 JDAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCOC[C@H]43)C2=O)cc1OC ZINC000229961767 570042715 /nfs/dbraw/zinc/04/27/15/570042715.db2.gz VIVTYDAVBLUEPY-SQJMNOBHSA-N -1 1 465.506 1.977 50 0 biogenic JDAAMM O=C([O-])c1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1 ZINC000252618090 570086835 /nfs/dbraw/zinc/08/68/35/570086835.db2.gz LDNIGDOXZPUHPI-UHFFFAOYSA-N -1 1 479.497 1.949 50 0 JDAAMM CCN(C(=O)COC(=O)c1cc(Br)c([O-])c(OC)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000003367395 194303910 /nfs/dbraw/zinc/30/39/10/194303910.db2.gz XANPLXFBNWWOGS-LLVKDONJSA-N -1 1 450.307 1.356 50 0 JDAAMM COC(=O)CNC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)c1 ZINC000003420158 194318504 /nfs/dbraw/zinc/31/85/04/194318504.db2.gz XJUUXXOZDUZXOE-UHFFFAOYSA-N -1 1 478.479 1.095 50 0 JDAAMM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000004552274 194391866 /nfs/dbraw/zinc/39/18/66/194391866.db2.gz QHPSWBYUIKSQHA-VQTJNVASSA-N -1 1 452.467 1.765 50 0 JDAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000009410579 194756763 /nfs/dbraw/zinc/75/67/63/194756763.db2.gz KICRJMOJLLFTKA-QFIPXVFZSA-N -1 1 464.474 1.860 50 0 JDAAMM C[C@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])C1=O ZINC000009912758 195022370 /nfs/dbraw/zinc/02/23/70/195022370.db2.gz HSMRALDFJWIOQN-OAHLLOKOSA-N -1 1 475.523 1.556 50 0 JDAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2nnc(NC[C@H]3CCCO3)s2)cc1 ZINC000012876589 195166312 /nfs/dbraw/zinc/16/63/12/195166312.db2.gz NBQYOHCHJWDYLF-CYBMUJFWSA-N -1 1 485.613 1.428 50 0 JDAAMM C[C@H](O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)[O-] ZINC000012891600 195173365 /nfs/dbraw/zinc/17/33/65/195173365.db2.gz USOKXTYKLYYGSR-BNZCSOIGSA-N -1 1 473.957 1.595 50 0 biogenic JDAAMM CN1CCN(C(=O)CN2CCN([C@@H](C(=O)[O-])c3c[nH]c4cc(Br)ccc43)CC2)CC1 ZINC000020720010 195206346 /nfs/dbraw/zinc/20/63/46/195206346.db2.gz WTHLHIUBCHTABR-HXUWFJFHSA-N -1 1 478.391 1.448 50 0 JDAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2c1=O)OC ZINC000020753932 195215617 /nfs/dbraw/zinc/21/56/17/195215617.db2.gz ZPSAUIBGALWFNA-OKILXGFUSA-N -1 1 451.545 1.543 50 0 JDAAMM COc1ccc(-n2c([O-])c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)n(C)c2=O)cc1 ZINC000020757118 195216433 /nfs/dbraw/zinc/21/64/33/195216433.db2.gz XMFYDDSHBFBMGS-LJQANCHMSA-N -1 1 467.478 1.565 50 0 biogenic JDAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1 ZINC000020989746 195261913 /nfs/dbraw/zinc/26/19/13/195261913.db2.gz GGHOVZXSAPXUID-FQEVSTJZSA-N -1 1 461.496 1.444 50 0 JDAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)c(N3CCCC3)cc2n(C)c(=O)c1=O ZINC000020991646 195262103 /nfs/dbraw/zinc/26/21/03/195262103.db2.gz KAWCJUNMYBDBMN-UHFFFAOYSA-N -1 1 497.577 1.765 50 0 JDAAMM COc1cc(=O)[n-]c(NC(=O)COC(=O)c2ccccc2OS(=O)(=O)c2cc(C)ccc2C)n1 ZINC000025058731 522014847 /nfs/dbraw/zinc/01/48/47/522014847.db2.gz WNUVYIRNQMAQJJ-UHFFFAOYSA-N -1 1 487.490 1.959 50 0 JDAAMM COc1cc([N-]S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)ccc1OCC(=O)N1CCOCC1 ZINC000012428024 522756521 /nfs/dbraw/zinc/75/65/21/522756521.db2.gz OSHKFYLHCKYYSZ-UHFFFAOYSA-N -1 1 477.495 1.179 50 0 JDAAMM CC[C@]1(C)NC(=O)N(CC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O ZINC000008704859 523600473 /nfs/dbraw/zinc/60/04/73/523600473.db2.gz SVCIDGCVCFGSME-QFIPXVFZSA-N -1 1 488.522 1.918 50 0 JDAAMM COCCNC(=O)CNC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000012507892 523897379 /nfs/dbraw/zinc/89/73/79/523897379.db2.gz ZFOBDAIMGPMKPY-UHFFFAOYSA-N -1 1 459.446 1.999 50 0 JDAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711299 524304319 /nfs/dbraw/zinc/30/43/19/524304319.db2.gz HIWXVLFQDVJIOV-UHFFFAOYSA-N -1 1 470.551 1.740 50 0 JDAAMM Cc1ccc(NC(=O)CSc2nc(N)cc(=O)[n-]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000015911761 525078339 /nfs/dbraw/zinc/07/83/39/525078339.db2.gz VRPIXENGKDELMC-UHFFFAOYSA-N -1 1 451.574 1.956 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1C ZINC000021711364 525305116 /nfs/dbraw/zinc/30/51/16/525305116.db2.gz CVUWZWSQCXYNDR-UHFFFAOYSA-N -1 1 470.551 1.740 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000021711418 525305353 /nfs/dbraw/zinc/30/53/53/525305353.db2.gz PCRKUGXQOICJSK-UHFFFAOYSA-N -1 1 456.524 1.432 50 0 JDAAMM COc1ccc([C@H](C[N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)Cc2ccccc2)cc1OC ZINC000012372059 525360922 /nfs/dbraw/zinc/36/09/22/525360922.db2.gz LAXNZTLMRVYVGF-KRWDZBQOSA-N -1 1 459.524 1.694 50 0 JDAAMM O=C(COC(=O)CCNS(=O)(=O)c1ccccc1)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000021633677 526907951 /nfs/dbraw/zinc/90/79/51/526907951.db2.gz KBDHRVVRFZHBOL-UHFFFAOYSA-N -1 1 456.423 1.456 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033281436 527105809 /nfs/dbraw/zinc/10/58/09/527105809.db2.gz YKCPXLQBPXBXFF-UHFFFAOYSA-N -1 1 474.514 1.653 50 0 JDAAMM Cc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000002138012 554062952 /nfs/dbraw/zinc/06/29/52/554062952.db2.gz FDQTYFHYFQDKAU-YVMWEGPTSA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM CCOC(=O)NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002633661 554254649 /nfs/dbraw/zinc/25/46/49/554254649.db2.gz PDOLZCDEGGZASW-UHFFFAOYSA-N -1 1 464.452 1.688 50 0 JDAAMM C[C@@H](O)[C@@H](NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1)C(=O)[O-] ZINC000008770189 554670556 /nfs/dbraw/zinc/67/05/56/554670556.db2.gz USOKXTYKLYYGSR-XBTSVGFCSA-N -1 1 473.957 1.595 50 0 biogenic JDAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008790294 554683571 /nfs/dbraw/zinc/68/35/71/554683571.db2.gz UNZNMYRTDVBSNM-BNVGKWPLSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM Cc1ncc2c(c1O)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(I)cc3)c1[O-])OC2 ZINC000008964862 554839012 /nfs/dbraw/zinc/83/90/12/554839012.db2.gz KZVMIPMSYOUMCF-HNNXBMFYSA-N -1 1 479.230 1.865 50 0 biogenic JDAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)c1ccc2c(c1)OCCCO2 ZINC000009057890 554876915 /nfs/dbraw/zinc/87/69/15/554876915.db2.gz WMNYFKOGWVXMAN-UHFFFAOYSA-N -1 1 454.526 1.670 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1OC ZINC000009094980 554892627 /nfs/dbraw/zinc/89/26/27/554892627.db2.gz HXTBNYRDJOYOIJ-UHFFFAOYSA-N -1 1 472.541 1.534 50 0 JDAAMM CCCCn1c(=O)[nH]c([O-])c([C@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000009329728 555100566 /nfs/dbraw/zinc/10/05/66/555100566.db2.gz XRJZRPZEJUOIBO-MRXNPFEDSA-N -1 1 484.509 1.987 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000009356448 555121655 /nfs/dbraw/zinc/12/16/55/555121655.db2.gz WOQJZGHJQJZHKI-UHFFFAOYSA-N -1 1 470.525 1.288 50 0 JDAAMM Cn1c2nc(SCc3nn[n-]n3)n(Cc3cccc(C(F)(F)F)c3)c2c(=O)n(C)c1=O ZINC000009410852 555177887 /nfs/dbraw/zinc/17/78/87/555177887.db2.gz VSVOVXDGONVHOZ-UHFFFAOYSA-N -1 1 452.422 1.306 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1 ZINC000009440625 555210849 /nfs/dbraw/zinc/21/08/49/555210849.db2.gz HPTJJWKLXMPFHX-UHFFFAOYSA-N -1 1 497.595 1.696 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCC(=O)NCc3nnc4ccccn43)cc2)cc1 ZINC000009465405 555239617 /nfs/dbraw/zinc/23/96/17/555239617.db2.gz IGQSKFBEKAOXDW-UHFFFAOYSA-N -1 1 494.533 1.585 50 0 JDAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000009486920 555262739 /nfs/dbraw/zinc/26/27/39/555262739.db2.gz FGCQQSFWAVNJSF-NZQNYPKQSA-N -1 1 455.417 1.750 50 0 JDAAMM CCN(C(=O)COC(=O)c1cc(Br)c([O-])c(OC)c1)[C@H]1CCS(=O)(=O)C1 ZINC000009545304 555338020 /nfs/dbraw/zinc/33/80/20/555338020.db2.gz XANPLXFBNWWOGS-NSHDSACASA-N -1 1 450.307 1.356 50 0 JDAAMM CCNC(=O)NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009546138 555340475 /nfs/dbraw/zinc/34/04/75/555340475.db2.gz GFCALPUXSNJWHO-UHFFFAOYSA-N -1 1 463.468 1.261 50 0 JDAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000009635325 555342529 /nfs/dbraw/zinc/34/25/29/555342529.db2.gz HWHXGGOFKZPRPF-QGZVFWFLSA-N -1 1 496.563 1.346 50 0 JDAAMM Cc1c(CC(=O)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000013608230 555532234 /nfs/dbraw/zinc/53/22/34/555532234.db2.gz CMWDOWPBQKTNEP-OAQYLSRUSA-N -1 1 480.473 1.566 50 0 JDAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)cc1 ZINC000013690239 555584095 /nfs/dbraw/zinc/58/40/95/555584095.db2.gz SETLLDLVNYUAKN-CYBMUJFWSA-N -1 1 452.510 1.895 50 0 JDAAMM CCOC(=O)[C@]([N-]c1ccc(S(N)(=O)=O)cc1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000020032528 555607778 /nfs/dbraw/zinc/60/77/78/555607778.db2.gz RMISTXHFFALBCR-SFHVURJKSA-N -1 1 459.446 1.927 50 0 JDAAMM COc1cc(C2(C[N-]S(=O)(=O)c3cn(C)c(=O)n(C)c3=O)CCCC2)ccc1OC(F)F ZINC000014101180 555688866 /nfs/dbraw/zinc/68/88/66/555688866.db2.gz DGXQAFGAKNLTIU-UHFFFAOYSA-N -1 1 473.498 1.484 50 0 JDAAMM COc1cc2nc(=S)n3c([O-])c(CCC(=O)N4CCN(c5ccccn5)CC4)[nH]c3c2cc1OC ZINC000020234121 555725590 /nfs/dbraw/zinc/72/55/90/555725590.db2.gz BUGOGONJKWSKEB-INIZCTEOSA-N -1 1 494.577 1.896 50 0 JDAAMM CCc1ccccc1N1C[C@@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])CC1=O ZINC000014247767 555751304 /nfs/dbraw/zinc/75/13/04/555751304.db2.gz PREPZAQDTLTQFY-KRWDZBQOSA-N -1 1 473.551 1.967 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)n1 ZINC000014358938 555798159 /nfs/dbraw/zinc/79/81/59/555798159.db2.gz CSMKZCWCMOIVHS-UHFFFAOYSA-N -1 1 464.613 1.964 50 0 JDAAMM Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccccc1N1CCOCC1 ZINC000011858116 555837333 /nfs/dbraw/zinc/83/73/33/555837333.db2.gz SGFXBJJDKCXHGZ-UHFFFAOYSA-N -1 1 465.553 1.699 50 0 JDAAMM COc1cc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc(OC)c1OC ZINC000011906390 555854246 /nfs/dbraw/zinc/85/42/46/555854246.db2.gz GKBKQQFHXFNYSJ-UHFFFAOYSA-N -1 1 470.525 1.888 50 0 JDAAMM O=S(=O)(CC[N-]S(=O)(=O)c1cc(F)ccc1F)N1CCN(c2ccc(F)cc2)CC1 ZINC000015786573 556006117 /nfs/dbraw/zinc/00/61/17/556006117.db2.gz HKENTMMZXPIQNI-UHFFFAOYSA-N -1 1 463.503 1.534 50 0 JDAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000012541556 556015500 /nfs/dbraw/zinc/01/55/00/556015500.db2.gz MLKWDTKFCJPEQH-IBGZPJMESA-N -1 1 463.581 1.432 50 0 JDAAMM Cc1nc(SCc2ccccc2)[n-]c(=O)c1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1 ZINC000023138458 556020984 /nfs/dbraw/zinc/02/09/84/556020984.db2.gz MMMLJASODJMLKB-UHFFFAOYSA-N -1 1 472.592 1.919 50 0 JDAAMM Cn1cnnc1Sc1ccccc1NS(=O)(=O)c1ccc2c(c1)N(CC(=O)[O-])C(=O)CO2 ZINC000023144439 556022934 /nfs/dbraw/zinc/02/29/34/556022934.db2.gz MKELFZZMKPGROS-UHFFFAOYSA-N -1 1 475.508 1.577 50 0 JDAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)N3CCC(C(=O)NC)CC3)c2)s1 ZINC000023180702 556027152 /nfs/dbraw/zinc/02/71/52/556027152.db2.gz WMYXZPIPIOQRSI-SFHVURJKSA-N -1 1 473.599 1.953 50 0 JDAAMM CC(=O)NCc1ccc(C(=O)COC(=O)C[N-]S(=O)(=O)c2ccc(F)c(F)c2F)s1 ZINC000023274592 556037669 /nfs/dbraw/zinc/03/76/69/556037669.db2.gz IVNARTCQQGRZBQ-UHFFFAOYSA-N -1 1 464.443 1.506 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000015879779 556051654 /nfs/dbraw/zinc/05/16/54/556051654.db2.gz NRYZZAFNMMUPPA-UHFFFAOYSA-N -1 1 452.558 1.474 50 0 JDAAMM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)C(=O)N1CCCC1 ZINC000023742002 556086871 /nfs/dbraw/zinc/08/68/71/556086871.db2.gz NFCFDNKWOHGGSE-CYBMUJFWSA-N -1 1 458.496 1.825 50 0 JDAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016020369 556113013 /nfs/dbraw/zinc/11/30/13/556113013.db2.gz QCWOALXBNDMMTD-GHCZAOPSSA-N -1 1 451.454 1.654 50 0 JDAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016020374 556113108 /nfs/dbraw/zinc/11/31/08/556113108.db2.gz QCWOALXBNDMMTD-ZHNFZGJGSA-N -1 1 451.454 1.654 50 0 JDAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016034015 556118350 /nfs/dbraw/zinc/11/83/50/556118350.db2.gz FGCQQSFWAVNJSF-QYUDBREXSA-N -1 1 455.417 1.750 50 0 JDAAMM Cn1nc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)ccc1=O ZINC000024895572 556162561 /nfs/dbraw/zinc/16/25/61/556162561.db2.gz NEFVCZMINKFSSL-UHFFFAOYSA-N -1 1 456.480 1.995 50 0 JDAAMM Cc1ccc(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1 ZINC000012976593 556169403 /nfs/dbraw/zinc/16/94/03/556169403.db2.gz COTWDPVZHHEUEW-UHFFFAOYSA-N -1 1 483.568 1.029 50 0 JDAAMM CN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21)[C@@H]1CCS(=O)(=O)C1 ZINC000013016083 556207724 /nfs/dbraw/zinc/20/77/24/556207724.db2.gz SQWAOTJMAVMUHB-OAHLLOKOSA-N -1 1 493.538 1.727 50 0 JDAAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(c3ccccc3F)CCN21 ZINC000018081113 556284863 /nfs/dbraw/zinc/28/48/63/556284863.db2.gz YQGZSMVCGPGYAZ-LJQANCHMSA-N -1 1 465.485 1.778 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCN(c4ccccn4)CC3)c(=O)c2c1 ZINC000018142965 556293595 /nfs/dbraw/zinc/29/35/95/556293595.db2.gz BMFMGFAJCXKKBM-UHFFFAOYSA-N -1 1 469.567 1.916 50 0 JDAAMM COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)ccc1[N-]S(C)(=O)=O ZINC000029970908 556361298 /nfs/dbraw/zinc/36/12/98/556361298.db2.gz SMVABXCEKKBGAR-UHFFFAOYSA-N -1 1 455.558 1.943 50 0 JDAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773016 556403761 /nfs/dbraw/zinc/40/37/61/556403761.db2.gz FJWPVISDVIXHIV-SFHVURJKSA-N -1 1 472.566 1.407 50 0 JDAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773014 556403773 /nfs/dbraw/zinc/40/37/73/556403773.db2.gz FJWPVISDVIXHIV-GOSISDBHSA-N -1 1 472.566 1.407 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc([C@]3(C)NC(=O)NC3=O)c2)cc1 ZINC000032935280 556550456 /nfs/dbraw/zinc/55/04/56/556550456.db2.gz LQPVBBJNZPHICV-FQEVSTJZSA-N -1 1 480.568 1.573 50 0 JDAAMM Cn1c(=O)c(=O)n(C)c2cc(N3CCOCC3)c([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)cc21 ZINC000008604837 562946536 /nfs/dbraw/zinc/94/65/36/562946536.db2.gz VFQXKRJUHWOJGN-UHFFFAOYSA-N -1 1 482.921 1.667 50 0 JDAAMM NC(=O)c1ncn2c1nc(-c1ccco1)cc2C(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000008704705 569593877 /nfs/dbraw/zinc/59/38/77/569593877.db2.gz KKFNUXAFTHJASH-UHFFFAOYSA-N -1 1 496.505 1.831 50 0 JDAAMM O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)CC1)NC1CC1 ZINC000035308105 569680080 /nfs/dbraw/zinc/68/00/80/569680080.db2.gz DZXRTLAOPUTNLE-UHFFFAOYSA-N -1 1 486.550 1.253 50 0 JDAAMM O=C(CN1CCOCC1)N1CCN(C(=O)[C@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])CC1 ZINC000069925798 569693822 /nfs/dbraw/zinc/69/38/22/569693822.db2.gz MJHPAXDYSHGKTK-JOCHJYFZSA-N -1 1 480.565 1.153 50 0 JDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)O[C@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000070019578 569694932 /nfs/dbraw/zinc/69/49/32/569694932.db2.gz YZKHTKBGXYJZEA-LJQANCHMSA-N -1 1 475.549 1.959 50 0 JDAAMM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3cccc(F)c3)ccc21)N1CCOCC1 ZINC000085651733 569713405 /nfs/dbraw/zinc/71/34/05/569713405.db2.gz FIMSTVHYLZCRFR-UHFFFAOYSA-N -1 1 451.501 1.862 50 0 JDAAMM Cc1nc2cc(C)ccn2c1CN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]C3CC3)o2)CC1 ZINC000095350054 569722625 /nfs/dbraw/zinc/72/26/25/569722625.db2.gz WFWRPRPSJZWYLN-UHFFFAOYSA-N -1 1 457.556 1.943 50 0 JDAAMM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000036359363 569772389 /nfs/dbraw/zinc/77/23/89/569772389.db2.gz KRRDAVFDTWAJSE-HSZRJFAPSA-N -1 1 484.601 1.280 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1 ZINC000036386261 569774165 /nfs/dbraw/zinc/77/41/65/569774165.db2.gz WAEPSDJUWPHSEO-UHFFFAOYSA-N -1 1 486.594 1.876 50 0 JDAAMM CCOc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)cc1 ZINC000036443472 569775957 /nfs/dbraw/zinc/77/59/57/569775957.db2.gz DTZPRZLEBUXBEX-UHFFFAOYSA-N -1 1 486.594 1.923 50 0 JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc4c(c3)OCO4)C2)c1[O-] ZINC000101455914 569797926 /nfs/dbraw/zinc/79/79/26/569797926.db2.gz IYJUESGCDGMGDF-INIZCTEOSA-N -1 1 464.434 1.666 50 0 JDAAMM COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)c1 ZINC000101455875 569797944 /nfs/dbraw/zinc/79/79/44/569797944.db2.gz ZUXDLPUPGTZQRW-GOSISDBHSA-N -1 1 480.477 1.955 50 0 JDAAMM 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 569798020 /nfs/dbraw/zinc/79/80/20/569798020.db2.gz UXYJLWLFXMSQIM-MRXNPFEDSA-N -1 1 496.476 1.660 50 0 JDAAMM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc(OC)c1OC ZINC000101762323 569803597 /nfs/dbraw/zinc/80/35/97/569803597.db2.gz FZTMBMCPHQNPMU-OAHLLOKOSA-N -1 1 452.467 1.755 50 0 JDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)OCC(=O)N(c1ccccc1)[C@H]1C=CS(=O)(=O)C1 ZINC000040153085 569820415 /nfs/dbraw/zinc/82/04/15/569820415.db2.gz NFNIJACBQLBVAN-SFHVURJKSA-N -1 1 494.529 1.570 50 0 JDAAMM CCC(Nc1ccc(S(=O)(=O)NC(C)C)cc1)=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000105209992 569852757 /nfs/dbraw/zinc/85/27/57/569852757.db2.gz GUFVWKCWHIZRQW-FOCLMDBBSA-N -1 1 454.574 1.339 50 0 JDAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NC[C@H]1CCCO1 ZINC000004001744 194368329 /nfs/dbraw/zinc/36/83/29/194368329.db2.gz OGPIMSVTSRBKNO-QGZVFWFLSA-N -1 1 476.507 1.711 50 0 JDAAMM O=C(NC[C@@H]1COc2ccccc2O1)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004004094 194368996 /nfs/dbraw/zinc/36/89/96/194368996.db2.gz OCGATYRUXWURJM-OAHLLOKOSA-N -1 1 485.518 1.119 50 0 JDAAMM O=C(NC[C@H]1COc2ccccc2O1)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000004004093 194369057 /nfs/dbraw/zinc/36/90/57/194369057.db2.gz OCGATYRUXWURJM-HNNXBMFYSA-N -1 1 485.518 1.119 50 0 JDAAMM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000004552275 194391994 /nfs/dbraw/zinc/39/19/94/194391994.db2.gz QHPSWBYUIKSQHA-WOJBJXKFSA-N -1 1 452.467 1.765 50 0 JDAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688423 195087015 /nfs/dbraw/zinc/08/70/15/195087015.db2.gz CIEGEXUWSBQSEZ-IBGZPJMESA-N -1 1 493.593 1.861 50 0 JDAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000012883426 195169638 /nfs/dbraw/zinc/16/96/38/195169638.db2.gz VIKKRIPDMMYURS-GGMMCWFTSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1 ZINC000020753881 195215587 /nfs/dbraw/zinc/21/55/87/195215587.db2.gz SCZIYFXPJJRCDD-UHFFFAOYSA-N -1 1 484.578 1.805 50 0 JDAAMM CCNC(=O)NC(=O)[C@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000021364702 195299844 /nfs/dbraw/zinc/29/98/44/195299844.db2.gz IGGOFAVHLKTMMM-NSHDSACASA-N -1 1 475.483 1.048 50 0 JDAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000033139552 518386791 /nfs/dbraw/zinc/38/67/91/518386791.db2.gz PXTFMMSRSJKPEL-UHFFFAOYSA-N -1 1 498.561 1.716 50 0 JDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033139557 518446362 /nfs/dbraw/zinc/44/63/62/518446362.db2.gz UOORWKVRGORVFT-UHFFFAOYSA-N -1 1 498.561 1.716 50 0 JDAAMM CCOC(=O)[C@@]([N-]c1ccc(S(N)(=O)=O)cc1)(NC(=O)Cc1ccccc1)C(F)(F)F ZINC000020032533 521347254 /nfs/dbraw/zinc/34/72/54/521347254.db2.gz RMISTXHFFALBCR-GOSISDBHSA-N -1 1 459.446 1.927 50 0 JDAAMM COC(=O)CNS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000012507869 523206301 /nfs/dbraw/zinc/20/63/01/523206301.db2.gz QMDISAZFKIGWIB-UHFFFAOYSA-N -1 1 452.432 1.958 50 0 JDAAMM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000021711305 523995318 /nfs/dbraw/zinc/99/53/18/523995318.db2.gz VGOGJCNUUMNKDP-UHFFFAOYSA-N -1 1 470.551 1.686 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000033281400 524695833 /nfs/dbraw/zinc/69/58/33/524695833.db2.gz LZMCTALSBFWTDE-UHFFFAOYSA-N -1 1 486.550 1.522 50 0 JDAAMM COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])c1 ZINC000020412012 524795641 /nfs/dbraw/zinc/79/56/41/524795641.db2.gz DASJISXLJJGJHL-IBGZPJMESA-N -1 1 483.477 1.563 50 0 biogenic JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000033281526 525304761 /nfs/dbraw/zinc/30/47/61/525304761.db2.gz JSNORKCNNUGSRA-UHFFFAOYSA-N -1 1 470.551 1.822 50 0 JDAAMM Cc1cc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)ccc1F ZINC000008604815 525421255 /nfs/dbraw/zinc/42/12/55/525421255.db2.gz CBZIKRGEHKYWIH-UHFFFAOYSA-N -1 1 462.503 1.322 50 0 JDAAMM C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)OCC(=O)[N-]C(=O)c1ccc(Cl)cc1 ZINC000009396655 525848567 /nfs/dbraw/zinc/84/85/67/525848567.db2.gz ZFCUOCNBBHJJHF-PIGZYNQJSA-N -1 1 489.333 1.521 50 0 JDAAMM O=C([O-])[C@H](c1c[nH]c2cc(Br)ccc21)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020740009 526315755 /nfs/dbraw/zinc/31/57/55/526315755.db2.gz QAAXOHMJQBMYQV-IBGZPJMESA-N -1 1 465.348 1.533 50 0 JDAAMM O=C(NCc1n[n-]c(=S)n1Cc1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000027521299 526816150 /nfs/dbraw/zinc/81/61/50/526816150.db2.gz YONCRVYJBQCLGE-UHFFFAOYSA-N -1 1 473.580 1.940 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711316 527104762 /nfs/dbraw/zinc/10/47/62/527104762.db2.gz AGHLOVVJOZLQQP-UHFFFAOYSA-N -1 1 460.487 1.263 50 0 JDAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000008790443 527597004 /nfs/dbraw/zinc/59/70/04/527597004.db2.gz VIKKRIPDMMYURS-HVXFUGBPSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM Cc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000002138009 554063040 /nfs/dbraw/zinc/06/30/40/554063040.db2.gz FDQTYFHYFQDKAU-SJFBNKFASA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM Cc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000002161221 554074375 /nfs/dbraw/zinc/07/43/75/554074375.db2.gz PFGHGTKBDRJXQS-KAMWDBRHSA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM O=C([O-])[C@H](CO)NC(=O)C[C@@H](CNC(=O)[C@@H]1Cc2ccccc2CN1)c1ccc(Cl)cc1 ZINC000008764438 554664949 /nfs/dbraw/zinc/66/49/49/554664949.db2.gz PEDSQHQJNRMDGX-IHPCNDPISA-N -1 1 459.930 1.206 50 0 biogenic JDAAMM Cc1cc2c(c(C)c1)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000008790599 554683975 /nfs/dbraw/zinc/68/39/75/554683975.db2.gz LERNXAHDJSRORW-WYMULPSZSA-N -1 1 491.500 1.818 50 0 biogenic JDAAMM CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000008791189 554684460 /nfs/dbraw/zinc/68/44/60/554684460.db2.gz JQESAXREDTUXNX-WGXFTBGVSA-N -1 1 491.500 1.763 50 0 biogenic JDAAMM O=c1nc2n(c([O-])c1[C@@H](c1ccncc1)c1c(O)nc3n(c1=O)CCCS3)CCCS2 ZINC000008818373 554702181 /nfs/dbraw/zinc/70/21/81/554702181.db2.gz CGIMGVYXSYCJQX-LBPRGKRZSA-N -1 1 457.537 1.778 50 0 JDAAMM COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4ccccc4N4CCOC[C@@H]43)C2=O)cc1OC ZINC000009009786 554863269 /nfs/dbraw/zinc/86/32/69/554863269.db2.gz VIVTYDAVBLUEPY-BWKNWUBXSA-N -1 1 465.506 1.773 50 0 biogenic JDAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3ccc(C(=O)OC)cc3)cc21 ZINC000009153239 554942417 /nfs/dbraw/zinc/94/24/17/554942417.db2.gz XVWQLZGHMKFMSG-UHFFFAOYSA-N -1 1 450.494 1.886 50 0 JDAAMM CN(C(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000009217158 554985805 /nfs/dbraw/zinc/98/58/05/554985805.db2.gz SMEZLLLKCHFERD-OAHLLOKOSA-N -1 1 452.510 1.475 50 0 JDAAMM NC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)c2)CC1 ZINC000009378643 555140364 /nfs/dbraw/zinc/14/03/64/555140364.db2.gz CSJXKDNLSPNKCP-UHFFFAOYSA-N -1 1 459.524 1.986 50 0 JDAAMM Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000009410580 555177149 /nfs/dbraw/zinc/17/71/49/555177149.db2.gz KICRJMOJLLFTKA-JOCHJYFZSA-N -1 1 464.474 1.860 50 0 JDAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000009447269 555220236 /nfs/dbraw/zinc/22/02/36/555220236.db2.gz IGLWMBUEXFZYNE-DRKJMRBYSA-N -1 1 481.436 1.340 50 0 JDAAMM Cc1nn(C)c(C)c1NC(=O)CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009468040 555246732 /nfs/dbraw/zinc/24/67/32/555246732.db2.gz BSSXEVMMQKWFQO-UHFFFAOYSA-N -1 1 499.549 1.977 50 0 JDAAMM Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000009518095 555311970 /nfs/dbraw/zinc/31/19/70/555311970.db2.gz UDCAELMTQJCJMG-UHFFFAOYSA-N -1 1 471.470 1.881 50 0 JDAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCC(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1 ZINC000009635326 555342631 /nfs/dbraw/zinc/34/26/31/555342631.db2.gz HWHXGGOFKZPRPF-KRWDZBQOSA-N -1 1 496.563 1.346 50 0 JDAAMM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O)[S@](=O)CCC2 ZINC000013149328 555351908 /nfs/dbraw/zinc/35/19/08/555351908.db2.gz MWHAEFOUZIMYFL-QDKVJEPWSA-N -1 1 471.582 1.164 50 0 JDAAMM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O)[S@@](=O)CCC2 ZINC000013149329 555351963 /nfs/dbraw/zinc/35/19/63/555351963.db2.gz MWHAEFOUZIMYFL-XCLUFOGOSA-N -1 1 471.582 1.164 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1Cl ZINC000013364480 555388197 /nfs/dbraw/zinc/38/81/97/555388197.db2.gz YYGJRACPNKLFDY-UHFFFAOYSA-N -1 1 494.957 1.537 50 0 JDAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc(OC)c1 ZINC000009683791 555412390 /nfs/dbraw/zinc/41/23/90/555412390.db2.gz QFJVBQUCCKNGLJ-FQEVSTJZSA-N -1 1 464.496 1.503 50 0 JDAAMM CN(C(=O)COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000009613476 555449206 /nfs/dbraw/zinc/44/92/06/555449206.db2.gz ADSIQENSZIWKOC-QGZVFWFLSA-N -1 1 466.537 1.290 50 0 JDAAMM COc1c2c(cc3c1[C@@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])N(C)CC3)OCO2 ZINC000020113071 555650488 /nfs/dbraw/zinc/65/04/88/555650488.db2.gz WNFMJXKYHBZBGV-MRXNPFEDSA-N -1 1 479.489 1.830 50 0 biogenic JDAAMM O=C(COC(=O)c1ccc(C(=O)OCC(=O)NC(=O)c2ccccc2)cc1)[N-]C(=O)c1ccccc1 ZINC000014244689 555746499 /nfs/dbraw/zinc/74/64/99/555746499.db2.gz BYUIRBVUUZKTEM-UHFFFAOYSA-N -1 1 488.452 1.913 50 0 JDAAMM O=C(C[C@@H]1Sc2ccccc2NC1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014244998 555746812 /nfs/dbraw/zinc/74/68/12/555746812.db2.gz QLPMOUWTLDAKEC-SFHVURJKSA-N -1 1 463.537 1.855 50 0 JDAAMM Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014246848 555750062 /nfs/dbraw/zinc/75/00/62/555750062.db2.gz NKADTFIJQNDLSX-UHFFFAOYSA-N -1 1 460.516 1.039 50 0 JDAAMM COC(=O)Cc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1 ZINC000014248736 555751882 /nfs/dbraw/zinc/75/18/82/555751882.db2.gz LTLGCLFQVJXQKY-CQSZACIVSA-N -1 1 494.595 1.779 50 0 JDAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011858157 555837399 /nfs/dbraw/zinc/83/73/99/555837399.db2.gz JXUMSNHRFLJJRH-UHFFFAOYSA-N -1 1 452.510 1.957 50 0 JDAAMM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3N3CCOCC3)cc2)C1=O ZINC000011858246 555837927 /nfs/dbraw/zinc/83/79/27/555837927.db2.gz PMROWZICNODCOM-OAHLLOKOSA-N -1 1 465.553 1.637 50 0 JDAAMM CS(=O)(=O)N1CCCc2ccc([N-]S(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc21 ZINC000011904107 555852521 /nfs/dbraw/zinc/85/25/21/555852521.db2.gz ZFWUKVFZYDEKCL-UHFFFAOYSA-N -1 1 499.592 1.266 50 0 JDAAMM NS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000015230922 555889533 /nfs/dbraw/zinc/88/95/33/555889533.db2.gz MGJSERULEGLIAY-UHFFFAOYSA-N -1 1 474.567 1.392 50 0 JDAAMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ccc21 ZINC000015246039 555890622 /nfs/dbraw/zinc/89/06/22/555890622.db2.gz MAGPOPWBRVIGED-UHFFFAOYSA-N -1 1 479.580 1.726 50 0 JDAAMM CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1 ZINC000012391360 555974622 /nfs/dbraw/zinc/97/46/22/555974622.db2.gz WYUVJFGDLUZOEO-INIZCTEOSA-N -1 1 452.515 1.660 50 0 JDAAMM CCOc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)cc1 ZINC000023102550 556008117 /nfs/dbraw/zinc/00/81/17/556008117.db2.gz WHVKLHBLZBVICV-UHFFFAOYSA-N -1 1 494.643 1.881 50 0 JDAAMM O=C(CN1CCN(C(=O)Cc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1)NC1CC1 ZINC000012541702 556016242 /nfs/dbraw/zinc/01/62/42/556016242.db2.gz KFYZEFTUAFIUQB-UHFFFAOYSA-N -1 1 474.558 1.592 50 0 JDAAMM CNC(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000012548554 556026978 /nfs/dbraw/zinc/02/69/78/556026978.db2.gz BVHGNDMJGIQUKU-UHFFFAOYSA-N -1 1 488.566 1.153 50 0 JDAAMM CCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n1 ZINC000023808903 556089414 /nfs/dbraw/zinc/08/94/14/556089414.db2.gz WJNXRCHYUUELKG-UHFFFAOYSA-N -1 1 456.528 1.863 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2N(C)C)n1 ZINC000024766228 556152834 /nfs/dbraw/zinc/15/28/34/556152834.db2.gz AIZZZTZLTPYYLZ-UHFFFAOYSA-N -1 1 453.590 1.770 50 0 JDAAMM CN(C(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21)[C@H]1CCS(=O)(=O)C1 ZINC000013016086 556207772 /nfs/dbraw/zinc/20/77/72/556207772.db2.gz SQWAOTJMAVMUHB-HNNXBMFYSA-N -1 1 493.538 1.727 50 0 JDAAMM CCOC(=O)C1=C(COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)NC(=O)NC1 ZINC000028648581 556339047 /nfs/dbraw/zinc/33/90/47/556339047.db2.gz GETQPNBATJWRBN-UHFFFAOYSA-N -1 1 477.470 1.913 50 0 JDAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031773010 556403443 /nfs/dbraw/zinc/40/34/43/556403443.db2.gz QMEBSLGMTWWRNG-GOSISDBHSA-N -1 1 457.551 1.651 50 0 JDAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031773012 556403457 /nfs/dbraw/zinc/40/34/57/556403457.db2.gz QMEBSLGMTWWRNG-SFHVURJKSA-N -1 1 457.551 1.651 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1OC ZINC000031773002 556403506 /nfs/dbraw/zinc/40/35/06/556403506.db2.gz CDEXLAQQPGPRTG-INIZCTEOSA-N -1 1 475.566 1.465 50 0 JDAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031773020 556403811 /nfs/dbraw/zinc/40/38/11/556403811.db2.gz ZHGGEWGFSBSNQC-SFHVURJKSA-N -1 1 472.566 1.407 50 0 JDAAMM COC(=O)c1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773026 556403814 /nfs/dbraw/zinc/40/38/14/556403814.db2.gz LCCUYOQVLIIAAX-QGZVFWFLSA-N -1 1 473.550 1.235 50 0 JDAAMM O=C(CNC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)NC1CC1 ZINC000032895905 556526031 /nfs/dbraw/zinc/52/60/31/556526031.db2.gz CMMMFIUTGNWIIN-QGZVFWFLSA-N -1 1 457.556 1.508 50 0 JDAAMM COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000032926240 556543266 /nfs/dbraw/zinc/54/32/66/556543266.db2.gz AFTHGQONGQMDHM-OAHLLOKOSA-N -1 1 482.536 1.420 50 0 JDAAMM COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000032926246 556543275 /nfs/dbraw/zinc/54/32/75/556543275.db2.gz MQBQKHOFPLMUKN-INIZCTEOSA-N -1 1 496.563 1.728 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)cc1[C@@]1(C)NC(=O)NC1=O ZINC000032926351 556543565 /nfs/dbraw/zinc/54/35/65/556543565.db2.gz LLIMGNHJPLIYHP-OAQYLSRUSA-N -1 1 458.496 1.443 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CC3)c2)cc1[C@]1(C)NC(=O)NC1=O ZINC000032926353 556543626 /nfs/dbraw/zinc/54/36/26/556543626.db2.gz LLIMGNHJPLIYHP-NRFANRHFSA-N -1 1 458.496 1.443 50 0 JDAAMM CC(C)CCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006296534 562937224 /nfs/dbraw/zinc/93/72/24/562937224.db2.gz IFAWFCRDBNAKFM-UHFFFAOYSA-N -1 1 463.556 1.832 50 0 JDAAMM CCc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 ZINC000008604880 562946510 /nfs/dbraw/zinc/94/65/10/562946510.db2.gz YADRXEKTNUFSMT-UHFFFAOYSA-N -1 1 458.540 1.437 50 0 JDAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C(=O)N1CCN(CC(=O)NC2CC2)CC1 ZINC000035325161 569680654 /nfs/dbraw/zinc/68/06/54/569680654.db2.gz UNZKAZCQWQBGCR-UHFFFAOYSA-N -1 1 474.558 1.971 50 0 JDAAMM NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc([N-]S(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000035397345 569688063 /nfs/dbraw/zinc/68/80/63/569688063.db2.gz MIAONCMXJMHLMA-UHFFFAOYSA-N -1 1 487.582 1.891 50 0 JDAAMM Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)O[C@@H](C)C(=O)N1CCN(Cc2ccccc2)CC1 ZINC000070019574 569694891 /nfs/dbraw/zinc/69/48/91/569694891.db2.gz YZKHTKBGXYJZEA-IBGZPJMESA-N -1 1 475.549 1.959 50 0 JDAAMM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCN(C)CC2)CC1 ZINC000036359362 569772384 /nfs/dbraw/zinc/77/23/84/569772384.db2.gz KRRDAVFDTWAJSE-QHCPKHFHSA-N -1 1 484.601 1.280 50 0 JDAAMM O=C(CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CC1)N1CCCC1 ZINC000036386931 569774312 /nfs/dbraw/zinc/77/43/12/569774312.db2.gz JTKIHGCAXDYKSG-UHFFFAOYSA-N -1 1 456.568 1.868 50 0 JDAAMM 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CC1(C)CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc2)C1=O ZINC000013734946 555605519 /nfs/dbraw/zinc/60/55/19/555605519.db2.gz KIRVBIPDGZAOMA-UHFFFAOYSA-N -1 1 452.510 1.961 50 0 JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1[O-] ZINC000020111613 555648425 /nfs/dbraw/zinc/64/84/25/555648425.db2.gz CFJWZWRMBKXZKH-GOSISDBHSA-N -1 1 453.451 1.555 50 0 biogenic JDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 ZINC000014417126 555813882 /nfs/dbraw/zinc/81/38/82/555813882.db2.gz KWMXDOBLIVQZJR-UHFFFAOYSA-N -1 1 477.587 1.515 50 0 JDAAMM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2cccc(N3CCCS3(=O)=O)c2)cc1 ZINC000011904105 555852538 /nfs/dbraw/zinc/85/25/38/555852538.db2.gz YGZXDVHIRWIYHM-UHFFFAOYSA-N -1 1 485.565 1.094 50 0 JDAAMM Cn1cc(S(=O)(=O)[N-]Cc2ccccc2-c2ccc(CN3CCCC3=O)cc2)c(=O)n(C)c1=O ZINC000022845196 555956539 /nfs/dbraw/zinc/95/65/39/555956539.db2.gz CMNWEHVMYOLPCO-UHFFFAOYSA-N -1 1 482.562 1.352 50 0 JDAAMM CS(=O)(=O)N1CCC(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)CC1 ZINC000012541692 556016265 /nfs/dbraw/zinc/01/62/65/556016265.db2.gz DAKBNECQLDWBKA-UHFFFAOYSA-N -1 1 495.579 1.869 50 0 JDAAMM CCN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1)[C@@H]1CCS(=O)(=O)C1 ZINC000012544834 556021153 /nfs/dbraw/zinc/02/11/53/556021153.db2.gz UNMYTKYNKBSBAX-LJQANCHMSA-N -1 1 494.591 1.988 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2cccc(-n3cnnn3)c2C)cc1 ZINC000012557064 556044313 /nfs/dbraw/zinc/04/43/13/556044313.db2.gz SDBLZHWZLLSJJZ-UHFFFAOYSA-N -1 1 450.546 1.802 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cccc(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000012563479 556058624 /nfs/dbraw/zinc/05/86/24/556058624.db2.gz SKAPNXCFABJKEL-UHFFFAOYSA-N -1 1 452.558 1.474 50 0 JDAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000023873229 556096846 /nfs/dbraw/zinc/09/68/46/556096846.db2.gz QJTKCOVYYBGTNU-LJQANCHMSA-N -1 1 477.608 1.741 50 0 JDAAMM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)N4CCOCC4)c3)cc2N1 ZINC000024257005 556127917 /nfs/dbraw/zinc/12/79/17/556127917.db2.gz PFBMHRRRRDSQCI-UHFFFAOYSA-N -1 1 487.943 1.493 50 0 JDAAMM CCOC(=O)c1sc2[n-]c([C@@H](C)OC(=O)[C@H]3CCCN3S(C)(=O)=O)nc(=O)c2c1C ZINC000024761412 556151864 /nfs/dbraw/zinc/15/18/64/556151864.db2.gz FBGBZIQWAIGMNP-GHMZBOCLSA-N -1 1 457.530 1.498 50 0 JDAAMM CCOC(=O)c1sc2[n-]c([C@@H](C)OC(=O)[C@@H]3CCCN3S(C)(=O)=O)nc(=O)c2c1C ZINC000024761396 556151914 /nfs/dbraw/zinc/15/19/14/556151914.db2.gz FBGBZIQWAIGMNP-MNOVXSKESA-N -1 1 457.530 1.498 50 0 JDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(Cc2nc(-c3cccs3)no2)CC1 ZINC000025009802 556172110 /nfs/dbraw/zinc/17/21/10/556172110.db2.gz KWUCTVPOSHSZME-UHFFFAOYSA-N -1 1 499.597 1.303 50 0 JDAAMM O=C(NCCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000025285286 556207534 /nfs/dbraw/zinc/20/75/34/556207534.db2.gz LIEDUYWMSIFSQM-UHFFFAOYSA-N -1 1 461.540 1.711 50 0 JDAAMM NC(=O)C1CCN(C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC000013016763 556208953 /nfs/dbraw/zinc/20/89/53/556208953.db2.gz NSCNSHZVIXUKRM-KRWDZBQOSA-N -1 1 457.556 1.447 50 0 JDAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)NC2CC2)c1)c1cccc(S(=O)(=O)NC2CC2)c1 ZINC000026230785 556251081 /nfs/dbraw/zinc/25/10/81/556251081.db2.gz ZZGMROSSIBZEOW-UHFFFAOYSA-N -1 1 471.582 1.369 50 0 JDAAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@@H]1CN(c3ccccc3OC)CCN21 ZINC000018157341 556295752 /nfs/dbraw/zinc/29/57/52/556295752.db2.gz YDZYEJQDDUFCNM-FQEVSTJZSA-N -1 1 477.521 1.647 50 0 JDAAMM CC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(c3ccccc3F)CCN21 ZINC000018182921 556300040 /nfs/dbraw/zinc/30/00/40/556300040.db2.gz XEVFFFZKMXAERF-LJQANCHMSA-N -1 1 451.458 1.388 50 0 JDAAMM CCOC(=O)C1=C([O-])C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(OC)cc1OC ZINC000013126980 556342351 /nfs/dbraw/zinc/34/23/51/556342351.db2.gz OONRFAPDKNLTGD-GOSISDBHSA-N -1 1 462.480 1.814 50 0 JDAAMM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2cccc4ccccc42)CC(=O)N3)CC1 ZINC000019819014 556386968 /nfs/dbraw/zinc/38/69/68/556386968.db2.gz UNCKOGPOCAOAKE-INIZCTEOSA-N -1 1 460.494 1.689 50 0 JDAAMM Cc1cc2c(cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N3CCCC3)c1)n(C)c(=O)n2C ZINC000030953002 556389751 /nfs/dbraw/zinc/38/97/51/556389751.db2.gz OSGASFCTDYKDJE-UHFFFAOYSA-N -1 1 464.569 1.771 50 0 JDAAMM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc([C@@]3(C)NC(=O)NC3=O)cc2)c1 ZINC000032818938 556503494 /nfs/dbraw/zinc/50/34/94/556503494.db2.gz QKIAUUUBSGESPB-HXUWFJFHSA-N -1 1 461.452 1.115 50 0 JDAAMM COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C ZINC000032926244 556543363 /nfs/dbraw/zinc/54/33/63/556543363.db2.gz MQBQKHOFPLMUKN-MRXNPFEDSA-N -1 1 496.563 1.728 50 0 JDAAMM COc1ccc(C(c2c([O-])nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1O ZINC000008716682 569596527 /nfs/dbraw/zinc/59/65/27/569596527.db2.gz VPTYOXPKWYDHTF-UHFFFAOYSA-N -1 1 478.552 1.623 50 0 JDAAMM Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000065318833 569673099 /nfs/dbraw/zinc/67/30/99/569673099.db2.gz CDOOQXWGKVVJTC-UHFFFAOYSA-N -1 1 491.551 1.729 50 0 JDAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)cc1 ZINC000035257918 569678881 /nfs/dbraw/zinc/67/88/81/569678881.db2.gz SRRNFMDZGPGBBL-UHFFFAOYSA-N -1 1 486.594 1.926 50 0 JDAAMM O=C(CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)CC1)N1CCOCC1 ZINC000035361615 569682134 /nfs/dbraw/zinc/68/21/34/569682134.db2.gz HTDDMQZQDRTIDB-UHFFFAOYSA-N -1 1 472.567 1.104 50 0 JDAAMM O=C(CN1CCOCC1)N1CCN(C(=O)[C@@H]2CCCN2C(=O)c2ccc3ccccc3c2[O-])CC1 ZINC000069925805 569693732 /nfs/dbraw/zinc/69/37/32/569693732.db2.gz MJHPAXDYSHGKTK-QFIPXVFZSA-N -1 1 480.565 1.153 50 0 JDAAMM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)ccc21)N1CCOCC1 ZINC000085651832 569713470 /nfs/dbraw/zinc/71/34/70/569713470.db2.gz JVSMGQPRJOVJBW-UHFFFAOYSA-N -1 1 491.547 1.494 50 0 JDAAMM CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(CC(=O)N4CCOCC4)CC3)c2c1 ZINC000036357507 569772017 /nfs/dbraw/zinc/77/20/17/569772017.db2.gz WCMRAMOAVRKTLG-QFIPXVFZSA-N -1 1 471.558 1.365 50 0 JDAAMM CS(=O)(=O)N1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359685 569772376 /nfs/dbraw/zinc/77/23/76/569772376.db2.gz QQVBHGMPVRXHKD-QGZVFWFLSA-N -1 1 488.360 1.581 50 0 JDAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1OC ZINC000101455789 569797887 /nfs/dbraw/zinc/79/78/87/569797887.db2.gz QXSIIBUGMUJBQF-QGZVFWFLSA-N -1 1 480.477 1.955 50 0 JDAAMM Cc1cc(=O)[n-]c(-n2nc(-c3ccccc3)cc2NC(=O)C2CCN(S(C)(=O)=O)CC2)n1 ZINC000038740541 569806304 /nfs/dbraw/zinc/80/63/04/569806304.db2.gz ZRZHUMQPYLJQAB-UHFFFAOYSA-N -1 1 456.528 1.953 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)c2)cc1 ZINC000040030593 569814324 /nfs/dbraw/zinc/81/43/24/569814324.db2.gz OOCJPMRMYWGAME-UHFFFAOYSA-N -1 1 467.569 1.650 50 0 JDAAMM O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1 ZINC000001426081 194119006 /nfs/dbraw/zinc/11/90/06/194119006.db2.gz JMTCPMVTKMGBMQ-UHFFFAOYSA-N -1 1 465.553 1.635 50 0 JDAAMM NC(=O)[C@@H]1CCCN1C(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O ZINC000001751803 194134531 /nfs/dbraw/zinc/13/45/31/194134531.db2.gz DJGBAPQBFDDINH-INIZCTEOSA-N -1 1 466.446 1.792 50 0 biogenic JDAAMM NC(=O)[C@@H]1CCCN1C(=O)COc1cc(=O)c2c([O-])c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000001751803 194134532 /nfs/dbraw/zinc/13/45/32/194134532.db2.gz DJGBAPQBFDDINH-INIZCTEOSA-N -1 1 466.446 1.792 50 0 biogenic JDAAMM C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1)C2=O ZINC000003378306 194308470 /nfs/dbraw/zinc/30/84/70/194308470.db2.gz JVKAQGZYMPHOHK-LAJNKCICSA-N -1 1 467.425 1.588 50 0 JDAAMM C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)OCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1)C2=O ZINC000003378308 194308494 /nfs/dbraw/zinc/30/84/94/194308494.db2.gz JVKAQGZYMPHOHK-XUSGNXJCSA-N -1 1 467.425 1.588 50 0 JDAAMM COc1ccc([O-])c(C(=O)c2cnn(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)c2)c1 ZINC000003418494 194317949 /nfs/dbraw/zinc/31/79/49/194317949.db2.gz OJHOBHVHVQHKMF-UHFFFAOYSA-N -1 1 471.491 1.538 50 0 JDAAMM CN1CC(=O)N(CCCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O ZINC000012605401 195050876 /nfs/dbraw/zinc/05/08/76/195050876.db2.gz LYPZAINWIBMHQL-UHFFFAOYSA-N -1 1 488.522 1.871 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)C=Cc3ccccc3)CC2)n1 ZINC000012807902 195142766 /nfs/dbraw/zinc/14/27/66/195142766.db2.gz JSJCDDUPQZAKDU-NTEUORMPSA-N -1 1 462.597 1.959 50 0 JDAAMM Cc1cc2c(c(C)c1)NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000012883793 195169658 /nfs/dbraw/zinc/16/96/58/195169658.db2.gz LERNXAHDJSRORW-FKRWJQPVSA-N -1 1 491.500 1.818 50 0 biogenic JDAAMM COc1ccc(-n2c([O-])c([C@@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c(=O)n(C)c2=O)cc1 ZINC000020757124 195216242 /nfs/dbraw/zinc/21/62/42/195216242.db2.gz XMFYDDSHBFBMGS-IBGZPJMESA-N -1 1 467.478 1.565 50 0 biogenic JDAAMM CCNC(=O)NC(=O)[C@@H](C)OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000021364696 195299953 /nfs/dbraw/zinc/29/99/53/195299953.db2.gz IGGOFAVHLKTMMM-LLVKDONJSA-N -1 1 475.483 1.048 50 0 JDAAMM CCOc1cc2c(cc1CNC(=O)CCc1c(C)nc(N3CCOCC3)[n-]c1=O)O[C@@H](C)C2 ZINC000021404224 195300911 /nfs/dbraw/zinc/30/09/11/195300911.db2.gz RVXSDBOVCIGIIN-HNNXBMFYSA-N -1 1 456.543 1.886 50 0 JDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N(C)Cc1cnn(Cc2ccccc2)c1 ZINC000021418226 195301248 /nfs/dbraw/zinc/30/12/48/195301248.db2.gz ZFNACLWFNWFKAN-UHFFFAOYSA-N -1 1 450.543 1.751 50 0 JDAAMM COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000021712743 195319985 /nfs/dbraw/zinc/31/99/85/195319985.db2.gz RWSOQQMDEFAVQQ-FQEVSTJZSA-N -1 1 461.540 1.863 50 0 JDAAMM COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000021712746 195320042 /nfs/dbraw/zinc/32/00/42/195320042.db2.gz RWSOQQMDEFAVQQ-HXUWFJFHSA-N -1 1 461.540 1.863 50 0 JDAAMM CC[C@@]1(C)NC(=O)N(CC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)C1=O ZINC000008704858 523731091 /nfs/dbraw/zinc/73/10/91/523731091.db2.gz SVCIDGCVCFGSME-JOCHJYFZSA-N -1 1 488.522 1.918 50 0 JDAAMM COc1ccccc1N1CCN2c3ccc(NC(C)=O)cc3CC3(C(=O)[N-]C(=O)NC3=O)[C@@H]2C1 ZINC000018159291 524566746 /nfs/dbraw/zinc/56/67/46/524566746.db2.gz RYTGMNTWLBCQHT-FQEVSTJZSA-N -1 1 463.494 1.257 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000021711265 524694109 /nfs/dbraw/zinc/69/41/09/524694109.db2.gz IPWJWZPPXJVANL-UHFFFAOYSA-N -1 1 472.523 1.132 50 0 JDAAMM COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@H]3c4c(cc5c(c4OC)OCO5)CCN3C)c2[O-])c1 ZINC000020412004 524794878 /nfs/dbraw/zinc/79/48/78/524794878.db2.gz DASJISXLJJGJHL-LJQANCHMSA-N -1 1 483.477 1.563 50 0 biogenic JDAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281523 524999049 /nfs/dbraw/zinc/99/90/49/524999049.db2.gz HGGKIFJGMOWUHR-UHFFFAOYSA-N -1 1 488.541 1.961 50 0 JDAAMM Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000008626846 525562209 /nfs/dbraw/zinc/56/22/09/525562209.db2.gz BHQRCFPZYISVMF-SFHVURJKSA-N -1 1 462.528 1.957 50 0 JDAAMM Cn1c(Sc2nnc([N-]C(=O)c3ccc(Br)o3)s2)nc2c1c(=O)n(C)c(=O)n2C ZINC000045967002 527089909 /nfs/dbraw/zinc/08/99/09/527089909.db2.gz ZEUIDJXIWZXJSE-UHFFFAOYSA-N -1 1 498.344 1.581 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711270 527105722 /nfs/dbraw/zinc/10/57/22/527105722.db2.gz NOGKQFHYFIIKAD-UHFFFAOYSA-N -1 1 476.942 1.777 50 0 JDAAMM O=C(Cn1ccc(=O)[nH]c1=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000008778961 527374578 /nfs/dbraw/zinc/37/45/78/527374578.db2.gz FBTHVLORLALDDY-UHFFFAOYSA-N -1 1 472.479 1.137 50 0 JDAAMM Cc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000002138014 554063048 /nfs/dbraw/zinc/06/30/48/554063048.db2.gz FDQTYFHYFQDKAU-LJZUKVSMSA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM Cc1nc2sc3c(c2c(=O)n1[N-]C(=O)c1c(I)cnn1C)CCC3 ZINC000002774824 554338486 /nfs/dbraw/zinc/33/84/86/554338486.db2.gz YOJOCUSYKDMFGZ-UHFFFAOYSA-N -1 1 455.281 1.977 50 0 JDAAMM O=C(NCc1ccc2c(c1)OCO2)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000008772816 554672591 /nfs/dbraw/zinc/67/25/91/554672591.db2.gz NRIDAVSQFACFHZ-UHFFFAOYSA-N -1 1 471.491 1.208 50 0 JDAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000008790295 554683604 /nfs/dbraw/zinc/68/36/04/554683604.db2.gz UNZNMYRTDVBSNM-DRKJMRBYSA-N -1 1 497.891 1.854 50 0 biogenic JDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3ccccc32)cc1OC ZINC000009348635 555115058 /nfs/dbraw/zinc/11/50/58/555115058.db2.gz CHLSLQCTEGSEFL-WGXFTBGVSA-N -1 1 493.516 1.532 50 0 JDAAMM CC1(C)C(=O)Nc2ccccc2N1C(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC000009390378 555151073 /nfs/dbraw/zinc/15/10/73/555151073.db2.gz LINHSJPCXCBHOC-UHFFFAOYSA-N -1 1 485.440 1.689 50 0 JDAAMM CCOc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)nc(SC)[n-]c3=O)CC2)cc1 ZINC000009447204 555220225 /nfs/dbraw/zinc/22/02/25/555220225.db2.gz AXXAXKKWVIHTSJ-UHFFFAOYSA-N -1 1 480.612 1.665 50 0 JDAAMM CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCc2cc(=O)oc3cc([O-])ccc23)cc1 ZINC000009464483 555236729 /nfs/dbraw/zinc/23/67/29/555236729.db2.gz XRBDWVJQMPQUKY-UHFFFAOYSA-N -1 1 460.464 1.821 50 0 JDAAMM O=C(CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCCC1 ZINC000009466295 555241930 /nfs/dbraw/zinc/24/19/30/555241930.db2.gz JQWQMYIHDNTIDW-UHFFFAOYSA-N -1 1 457.512 1.399 50 0 JDAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OC ZINC000009468078 555247032 /nfs/dbraw/zinc/24/70/32/555247032.db2.gz UXDVJYPIKJZVAY-UHFFFAOYSA-N -1 1 456.542 1.916 50 0 JDAAMM Cc1ccc(F)cc1S(=O)(=O)[N-]c1cccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000009671630 555391510 /nfs/dbraw/zinc/39/15/10/555391510.db2.gz OUDIFADKZYIXRF-QGZVFWFLSA-N -1 1 484.527 1.395 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1OC ZINC000009683734 555412412 /nfs/dbraw/zinc/41/24/12/555412412.db2.gz APGYWUBBPHGRRA-FQEVSTJZSA-N -1 1 464.496 1.503 50 0 JDAAMM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000013576778 555516227 /nfs/dbraw/zinc/51/62/27/555516227.db2.gz ZUJIADOVEQWLPM-CLOONOSVSA-N -1 1 457.490 1.829 50 0 JDAAMM CCC(Nc1cccc(S(=O)(=O)N2CCCC2)c1)=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000009963840 555565790 /nfs/dbraw/zinc/56/57/90/555565790.db2.gz BODDSVWIDGCFQV-WUKNDPDISA-N -1 1 466.585 1.437 50 0 JDAAMM COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 ZINC000013691089 555585138 /nfs/dbraw/zinc/58/51/38/555585138.db2.gz PLWANOHYJIQKBY-UHFFFAOYSA-N -1 1 452.510 1.977 50 0 JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1[O-] ZINC000020113036 555650573 /nfs/dbraw/zinc/65/05/73/555650573.db2.gz RGWCDFWGTFUZAV-HNNXBMFYSA-N -1 1 495.488 1.779 50 0 biogenic JDAAMM CNS(=O)(=O)c1cc(C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2[O-])ccc1OC ZINC000014171990 555722917 /nfs/dbraw/zinc/72/29/17/555722917.db2.gz JMFNDHHLYZHDGF-UHFFFAOYSA-N -1 1 483.568 1.736 50 0 JDAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN(c2cnccn2)CC1 ZINC000010898963 555745742 /nfs/dbraw/zinc/74/57/42/555745742.db2.gz USSHHNZSXUGTKT-UHFFFAOYSA-N -1 1 467.507 1.969 50 0 JDAAMM CCc1ccccc1N1C[C@H](C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])CC1=O ZINC000014247769 555751192 /nfs/dbraw/zinc/75/11/92/555751192.db2.gz PREPZAQDTLTQFY-QGZVFWFLSA-N -1 1 473.551 1.967 50 0 JDAAMM COc1ccccc1C(=O)NCCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014248345 555751517 /nfs/dbraw/zinc/75/15/17/555751517.db2.gz KTSRGPDPOMQGSD-UHFFFAOYSA-N -1 1 463.512 1.180 50 0 JDAAMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnnn3Cc3ccco3)nc(=O)c12 ZINC000011681099 555799026 /nfs/dbraw/zinc/79/90/26/555799026.db2.gz IQYGTNVASUTQFH-UHFFFAOYSA-N -1 1 476.496 1.407 50 0 JDAAMM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3cccc(N4CCCS4(=O)=O)c3)cc2)C1=O ZINC000011904029 555852320 /nfs/dbraw/zinc/85/23/20/555852320.db2.gz XOFVBFBGAOPWRZ-CQSZACIVSA-N -1 1 499.592 1.340 50 0 JDAAMM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1cccc(N2CCCS2(=O)=O)c1 ZINC000011906395 555854187 /nfs/dbraw/zinc/85/41/87/555854187.db2.gz NJYCBDQDANYRCU-UHFFFAOYSA-N -1 1 499.592 1.402 50 0 JDAAMM Cn1cc(S(=O)(=O)[N-]CCSc2ncc(C(F)(F)F)cc2Cl)c(=O)n(C)c1=O ZINC000015360698 555900568 /nfs/dbraw/zinc/90/05/68/555900568.db2.gz WOITVEMZIZBBJD-UHFFFAOYSA-N -1 1 458.871 1.222 50 0 JDAAMM CCOC(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1 ZINC000023080016 556006848 /nfs/dbraw/zinc/00/68/48/556006848.db2.gz TXMXKWSHRLLINA-UHFFFAOYSA-N -1 1 473.511 1.571 50 0 JDAAMM C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)OCC(=O)[N-]C(=O)c1ccc(OC(F)F)cc1)C2=O ZINC000012543001 556018698 /nfs/dbraw/zinc/01/86/98/556018698.db2.gz JVKAQGZYMPHOHK-GTJPDFRWSA-N -1 1 467.425 1.588 50 0 JDAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4C)s2)cc1 ZINC000015868470 556045736 /nfs/dbraw/zinc/04/57/36/556045736.db2.gz DAXBVVFVKRUZBA-UHFFFAOYSA-N -1 1 473.536 1.796 50 0 JDAAMM CCOC(=O)c1sc2[n-]c([C@H](C)OC(=O)[C@@H]3CCCN3S(C)(=O)=O)nc(=O)c2c1C ZINC000024761404 556151904 /nfs/dbraw/zinc/15/19/04/556151904.db2.gz FBGBZIQWAIGMNP-QWRGUYRKSA-N -1 1 457.530 1.498 50 0 JDAAMM O=C(c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCC2(CC1)NC(=O)NC2=O ZINC000024960907 556165383 /nfs/dbraw/zinc/16/53/83/556165383.db2.gz KHBDDQSBULVRKO-UHFFFAOYSA-N -1 1 486.506 1.073 50 0 JDAAMM NC(=O)C1CCN(C(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)CC1 ZINC000013016766 556208987 /nfs/dbraw/zinc/20/89/87/556208987.db2.gz NSCNSHZVIXUKRM-QGZVFWFLSA-N -1 1 457.556 1.447 50 0 JDAAMM CN(C(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)[C@H]1CCS(=O)(=O)C1 ZINC000025676262 556229593 /nfs/dbraw/zinc/22/95/93/556229593.db2.gz LHVRMWGIJISWEL-INIZCTEOSA-N -1 1 466.537 1.518 50 0 JDAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)CN(C)C)CC2)cc1 ZINC000032824273 556504875 /nfs/dbraw/zinc/50/48/75/556504875.db2.gz ZIUJDPPUNOBTQT-UHFFFAOYSA-N -1 1 460.556 1.342 50 0 JDAAMM COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000032926242 556543202 /nfs/dbraw/zinc/54/32/02/556543202.db2.gz AFTHGQONGQMDHM-HNNXBMFYSA-N -1 1 482.536 1.420 50 0 JDAAMM Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)Cc3c(C)nc(-c4cccnc4)[n-]c3=O)CC2)c1 ZINC000032934419 556549808 /nfs/dbraw/zinc/54/98/08/556549808.db2.gz XRUIEYJYERQWOT-UHFFFAOYSA-N -1 1 481.578 1.833 50 0 JDAAMM COc1ccc(CNC(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1 ZINC000006296577 569588938 /nfs/dbraw/zinc/58/89/38/569588938.db2.gz DIEUPUXKNHXAGV-UHFFFAOYSA-N -1 1 457.508 1.488 50 0 JDAAMM COc1ccc(CNC(=O)c2c[n-]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1 ZINC000006296577 569588939 /nfs/dbraw/zinc/58/89/39/569588939.db2.gz DIEUPUXKNHXAGV-UHFFFAOYSA-N -1 1 457.508 1.488 50 0 JDAAMM CN1CC(=O)N(CC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C1=O ZINC000008706617 569594466 /nfs/dbraw/zinc/59/44/66/569594466.db2.gz XNQFHNVMLSLBJV-UHFFFAOYSA-N -1 1 474.495 1.481 50 0 JDAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1OC ZINC000101455786 569797905 /nfs/dbraw/zinc/79/79/05/569797905.db2.gz QXSIIBUGMUJBQF-KRWDZBQOSA-N -1 1 480.477 1.955 50 0 JDAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1O ZINC000101455676 569797954 /nfs/dbraw/zinc/79/79/54/569797954.db2.gz HFPFGUIBUAVXRO-KRWDZBQOSA-N -1 1 450.451 1.702 50 0 JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc4c(c3)OCO4)C2)c1[O-] ZINC000101455917 569797997 /nfs/dbraw/zinc/79/79/97/569797997.db2.gz IYJUESGCDGMGDF-MRXNPFEDSA-N -1 1 464.434 1.666 50 0 JDAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1 ZINC000012688429 195087005 /nfs/dbraw/zinc/08/70/05/195087005.db2.gz CIEGEXUWSBQSEZ-LJQANCHMSA-N -1 1 493.593 1.861 50 0 JDAAMM COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@H]3OC(=O)c4c3ccc(OC)c4OC)c2[O-])c1 ZINC000012658125 195078567 /nfs/dbraw/zinc/07/85/67/195078567.db2.gz BUZVDZNKAJCUCN-KRWDZBQOSA-N -1 1 456.407 1.526 50 0 biogenic JDAAMM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000012769336 195116415 /nfs/dbraw/zinc/11/64/15/195116415.db2.gz CAAWEEXIFJWYEX-UHFFFAOYSA-N -1 1 474.488 1.354 50 0 JDAAMM CN(C(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)[C@H]1CCS(=O)(=O)C1 ZINC000012805824 195141639 /nfs/dbraw/zinc/14/16/39/195141639.db2.gz PLZHBJYZHUFYES-ZWKOTPCHSA-N -1 1 492.623 1.758 50 0 JDAAMM CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3ccccc32)cc1 ZINC000012873071 195164673 /nfs/dbraw/zinc/16/46/73/195164673.db2.gz YSOOACILFCPYQL-UJAPCULTSA-N -1 1 477.473 1.653 50 0 biogenic JDAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000012874550 195165235 /nfs/dbraw/zinc/16/52/35/195165235.db2.gz VTJFZHAKPAWCHQ-ODSAXCBOSA-N -1 1 463.446 1.248 50 0 biogenic JDAAMM Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000012883032 195169564 /nfs/dbraw/zinc/16/95/64/195169564.db2.gz WIIFZSHMXMVSCO-WYMULPSZSA-N -1 1 491.500 1.818 50 0 biogenic JDAAMM Cc1cc2c(c(C)c1)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000012883799 195169650 /nfs/dbraw/zinc/16/96/50/195169650.db2.gz LERNXAHDJSRORW-CPVJYWEUSA-N -1 1 491.500 1.818 50 0 biogenic JDAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)OCC(=O)NC[C@@H]3CCCO3)c2)s1 ZINC000021328826 195294471 /nfs/dbraw/zinc/29/44/71/195294471.db2.gz ZNTIFRFHRBXQRP-ROUUACIJSA-N -1 1 490.582 1.807 50 0 JDAAMM COC(=O)CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC3CC3)cc2)cc1 ZINC000058174826 195371756 /nfs/dbraw/zinc/37/17/56/195371756.db2.gz ZGJCZCRHPWFMFP-UHFFFAOYSA-N -1 1 454.526 1.870 50 0 JDAAMM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc21 ZINC000033129743 520462471 /nfs/dbraw/zinc/46/24/71/520462471.db2.gz DAUVFUROVMNUHL-UHFFFAOYSA-N -1 1 492.623 1.855 50 0 JDAAMM CCCc1cc(C(=O)N2CCc3c(sc(S(=O)(=O)[N-]C4CC4)c3C(=O)OC)C2)n(C)n1 ZINC000012218420 521356074 /nfs/dbraw/zinc/35/60/74/521356074.db2.gz FEKFGVHEKWVWIW-UHFFFAOYSA-N -1 1 466.585 1.860 50 0 JDAAMM COC[C@@H](C)[N-]S(=O)(=O)c1sc2c(c1C(=O)OC)CCN(C(=O)c1cc(CC(C)C)n[nH]1)C2 ZINC000012246115 522253827 /nfs/dbraw/zinc/25/38/27/522253827.db2.gz CEYSILNGBUFKQD-CYBMUJFWSA-N -1 1 498.627 1.968 50 0 JDAAMM COC(=O)NCCc1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2c(c1)N(C)C(=O)CO2 ZINC000012416801 523453175 /nfs/dbraw/zinc/45/31/75/523453175.db2.gz PCIXUBNOXBNGJJ-UHFFFAOYSA-N -1 1 479.511 1.758 50 0 JDAAMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711374 524066180 /nfs/dbraw/zinc/06/61/80/524066180.db2.gz CQQFSLTZJQNOAM-UHFFFAOYSA-N -1 1 484.578 1.994 50 0 JDAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c1C ZINC000021711296 524693303 /nfs/dbraw/zinc/69/33/03/524693303.db2.gz IIHHQBZXRQOXKL-UHFFFAOYSA-N -1 1 470.551 1.740 50 0 JDAAMM COc1ccc([C@@H](C[N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)Cc2ccccc2)cc1OC ZINC000012372058 525187418 /nfs/dbraw/zinc/18/74/18/525187418.db2.gz LAXNZTLMRVYVGF-QGZVFWFLSA-N -1 1 459.524 1.694 50 0 JDAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711340 525270639 /nfs/dbraw/zinc/27/06/39/525270639.db2.gz OAZSBCSDLWTCNU-UHFFFAOYSA-N -1 1 456.524 1.432 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c(C)c1 ZINC000021711352 525304249 /nfs/dbraw/zinc/30/42/49/525304249.db2.gz HOIWSGPHQCSXAS-UHFFFAOYSA-N -1 1 470.551 1.740 50 0 JDAAMM Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCCN3C(=O)c3cccs3)CC2)c1 ZINC000040156133 525360568 /nfs/dbraw/zinc/36/05/68/525360568.db2.gz LGIKUPXFKBNCFX-INIZCTEOSA-N -1 1 463.581 1.900 50 0 JDAAMM Cc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000008626848 525561588 /nfs/dbraw/zinc/56/15/88/525561588.db2.gz BHQRCFPZYISVMF-GOSISDBHSA-N -1 1 462.528 1.957 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033281542 527105011 /nfs/dbraw/zinc/10/50/11/527105011.db2.gz SBMJUYJPXDMHCT-UHFFFAOYSA-N -1 1 456.524 1.514 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711403 527105299 /nfs/dbraw/zinc/10/52/99/527105299.db2.gz GPFKMCINVYBHRV-UHFFFAOYSA-N -1 1 478.477 1.402 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c(=O)n(CCC(=O)N2CCCCC2)c1=O ZINC000033281567 527105635 /nfs/dbraw/zinc/10/56/35/527105635.db2.gz VZJPBRATCRXAEP-UHFFFAOYSA-N -1 1 470.551 1.904 50 0 JDAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)cc1 ZINC000000691969 553759153 /nfs/dbraw/zinc/75/91/53/553759153.db2.gz VLVJPRPEAFQEJR-KRWDZBQOSA-N -1 1 453.542 1.903 50 0 JDAAMM Cc1cccc2c1NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000002138011 554062970 /nfs/dbraw/zinc/06/29/70/554062970.db2.gz FDQTYFHYFQDKAU-SDMYACPNSA-N -1 1 477.473 1.509 50 0 biogenic JDAAMM COc1ccc(OC)c(-n2c(=O)[nH]c(=O)c([C@@H]3OC(=O)c4c3ccc(OC)c4OC)c2[O-])c1 ZINC000002144824 554065657 /nfs/dbraw/zinc/06/56/57/554065657.db2.gz BUZVDZNKAJCUCN-QGZVFWFLSA-N -1 1 456.407 1.526 50 0 biogenic JDAAMM CCOC(=O)c1ccc(NC(=O)Cc2sc(Nc3ccc(S(N)(=O)=O)cc3)nc2[O-])cc1 ZINC000002668709 554279267 /nfs/dbraw/zinc/27/92/67/554279267.db2.gz CYJANLDSVIACKE-INIZCTEOSA-N -1 1 476.536 1.949 50 0 JDAAMM CCCc1cc(=O)[n-]c(S[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000008750439 554652761 /nfs/dbraw/zinc/65/27/61/554652761.db2.gz ASRHVSUEWVABKI-AWEZNQCLSA-N -1 1 466.585 1.863 50 0 JDAAMM CN(CC(=O)N1CCCC1)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009203363 554973800 /nfs/dbraw/zinc/97/38/00/554973800.db2.gz DZURLEYQKVTALN-UHFFFAOYSA-N -1 1 459.524 1.953 50 0 JDAAMM NC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)C1 ZINC000009220131 554989327 /nfs/dbraw/zinc/98/93/27/554989327.db2.gz JFWMKJHPNOWRQH-MRXNPFEDSA-N -1 1 459.524 1.986 50 0 JDAAMM CN(C)c1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000009309527 555084677 /nfs/dbraw/zinc/08/46/77/555084677.db2.gz LSFMBJYWIALZNN-UHFFFAOYSA-N -1 1 471.564 1.669 50 0 JDAAMM CCOc1cc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)ccc1O ZINC000009339704 555108354 /nfs/dbraw/zinc/10/83/54/555108354.db2.gz FHUZFBKVOAQAAE-UHFFFAOYSA-N -1 1 488.547 1.707 50 0 JDAAMM COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3ccccc32)cc1OC ZINC000009348629 555115018 /nfs/dbraw/zinc/11/50/18/555115018.db2.gz CHLSLQCTEGSEFL-OFCWLIIESA-N -1 1 493.516 1.532 50 0 JDAAMM C[C@H](NC(N)=O)C(=O)Nc1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000009509582 555297466 /nfs/dbraw/zinc/29/74/66/555297466.db2.gz OGZWWIKVUFQSDD-ZDUSSCGKSA-N -1 1 481.962 1.973 50 0 JDAAMM Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518063 555311928 /nfs/dbraw/zinc/31/19/28/555311928.db2.gz LZJYEDHTTCOPLC-UHFFFAOYSA-N -1 1 471.470 1.881 50 0 JDAAMM NC(=O)c1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[n-]2)cc1 ZINC000009518071 555312003 /nfs/dbraw/zinc/31/20/03/555312003.db2.gz YGTLIFIVEUDULB-UHFFFAOYSA-N -1 1 456.459 1.573 50 0 JDAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)cc1C(=O)N1CCOCC1 ZINC000009526117 555320090 /nfs/dbraw/zinc/32/00/90/555320090.db2.gz MRYNFIHNTZBQCT-UHFFFAOYSA-N -1 1 460.512 1.159 50 0 JDAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357801 555384831 /nfs/dbraw/zinc/38/48/31/555384831.db2.gz XAIPTQLERHNDPI-UHFFFAOYSA-N -1 1 470.551 1.904 50 0 JDAAMM O=C(CCC(=O)N1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009689677 555416741 /nfs/dbraw/zinc/41/67/41/555416741.db2.gz LZZPHEIDFFMUFI-UHFFFAOYSA-N -1 1 475.523 1.836 50 0 JDAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1S(=O)(=O)N1CCOCC1 ZINC000009971109 555568913 /nfs/dbraw/zinc/56/89/13/555568913.db2.gz VTDWVXXBEHYQHT-UHFFFAOYSA-N -1 1 468.553 1.978 50 0 JDAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc1 ZINC000013720447 555596295 /nfs/dbraw/zinc/59/62/95/555596295.db2.gz LRRDJHXGNQLXCM-UHFFFAOYSA-N -1 1 452.510 1.977 50 0 JDAAMM COc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c(OC)c1 ZINC000013765275 555612874 /nfs/dbraw/zinc/61/28/74/555612874.db2.gz NOPQUUQMPZJRHG-UHFFFAOYSA-N -1 1 488.547 1.620 50 0 JDAAMM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(CCc4ccc(F)cc4)c1=O)N(C)CC3)OCO2 ZINC000020111557 555648102 /nfs/dbraw/zinc/64/81/02/555648102.db2.gz GJKPDDXTZLKRGY-LJQANCHMSA-N -1 1 469.469 1.939 50 0 biogenic JDAAMM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(CCc4ccc(F)cc4)c1=O)N(C)CC3)OCO2 ZINC000020111558 555648176 /nfs/dbraw/zinc/64/81/76/555648176.db2.gz GJKPDDXTZLKRGY-IBGZPJMESA-N -1 1 469.469 1.939 50 0 biogenic JDAAMM COc1ccccc1-n1c(=O)[nH]c(=O)c([C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c1[O-] ZINC000020111615 555648493 /nfs/dbraw/zinc/64/84/93/555648493.db2.gz CFJWZWRMBKXZKH-SFHVURJKSA-N -1 1 453.451 1.555 50 0 biogenic JDAAMM COc1c2c(cc3c1[C@H](CC(=O)c1c(=O)[nH]c(=O)n(Cc4ccccc4)c1[O-])N(C)CC3)OCO2 ZINC000020113068 555650543 /nfs/dbraw/zinc/65/05/43/555650543.db2.gz WNFMJXKYHBZBGV-INIZCTEOSA-N -1 1 479.489 1.830 50 0 biogenic JDAAMM Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000014118806 555693649 /nfs/dbraw/zinc/69/36/49/555693649.db2.gz MEYXODMTXPJYJY-UHFFFAOYSA-N -1 1 474.558 1.971 50 0 JDAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CCc2c(C)nc3c(C(N)=O)ncn3c2C)c1 ZINC000010814400 555741912 /nfs/dbraw/zinc/74/19/12/555741912.db2.gz AWZYGRFRPWZMDB-UHFFFAOYSA-N -1 1 488.570 1.752 50 0 JDAAMM O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000014245014 555746947 /nfs/dbraw/zinc/74/69/47/555746947.db2.gz RCQZMSSNQHZWKZ-UHFFFAOYSA-N -1 1 473.507 1.428 50 0 JDAAMM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccccc3N3CCOCC3)cc2)C1=O ZINC000011858247 555837898 /nfs/dbraw/zinc/83/78/98/555837898.db2.gz PMROWZICNODCOM-HNNXBMFYSA-N -1 1 465.553 1.637 50 0 JDAAMM O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)[N-]c2ccccc2N2CCOCC2)cc1 ZINC000011858380 555838292 /nfs/dbraw/zinc/83/82/92/555838292.db2.gz XFXUYWGBSCANPS-UHFFFAOYSA-N -1 1 451.526 1.391 50 0 JDAAMM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccccc1N1CCOCC1 ZINC000011906381 555854195 /nfs/dbraw/zinc/85/41/95/555854195.db2.gz QYXVALNYXXOQGQ-UHFFFAOYSA-N -1 1 465.553 1.699 50 0 JDAAMM COCCN(CCOC)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012520901 555991442 /nfs/dbraw/zinc/99/14/42/555991442.db2.gz BLNWZZDPZOUJCJ-UHFFFAOYSA-N -1 1 450.513 1.994 50 0 JDAAMM O=C(CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)CC1)NC1CC1 ZINC000012541747 556016216 /nfs/dbraw/zinc/01/62/16/556016216.db2.gz YYOCBLVZOLWHJL-UHFFFAOYSA-N -1 1 478.521 1.802 50 0 JDAAMM CCN(C(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1)[C@H]1CCS(=O)(=O)C1 ZINC000012544835 556021119 /nfs/dbraw/zinc/02/11/19/556021119.db2.gz UNMYTKYNKBSBAX-IBGZPJMESA-N -1 1 494.591 1.988 50 0 JDAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC4(CC3)NC(=O)NC4=O)c2)cc1 ZINC000012561133 556053997 /nfs/dbraw/zinc/05/39/97/556053997.db2.gz NBQCHAAESDJPEA-UHFFFAOYSA-N -1 1 472.523 1.700 50 0 JDAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)n1 ZINC000012805064 556114949 /nfs/dbraw/zinc/11/49/49/556114949.db2.gz NRZIWRFBILQLJZ-UHFFFAOYSA-N -1 1 464.613 1.964 50 0 JDAAMM CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000012885965 556124354 /nfs/dbraw/zinc/12/43/54/556124354.db2.gz JQESAXREDTUXNX-OQGNEYSTSA-N -1 1 491.500 1.763 50 0 biogenic JDAAMM CCOC(=O)c1cnn(-c2ccc([N-]S(=O)(=O)c3cccc(S(N)(=O)=O)c3)cc2)c1C ZINC000024578108 556137078 /nfs/dbraw/zinc/13/70/78/556137078.db2.gz LYGDSAIDMRVJOL-UHFFFAOYSA-N -1 1 464.525 1.806 50 0 JDAAMM CCOC(=O)c1sc2[n-]c([C@H](C)OC(=O)[C@H]3CCCN3S(C)(=O)=O)nc(=O)c2c1C ZINC000024761419 556151814 /nfs/dbraw/zinc/15/18/14/556151814.db2.gz FBGBZIQWAIGMNP-WDEREUQCSA-N -1 1 457.530 1.498 50 0 JDAAMM O=c1cc(CN2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c2ccc([O-])cc2o1 ZINC000025266515 556206936 /nfs/dbraw/zinc/20/69/36/556206936.db2.gz MUSJNXAZJVHFCW-UHFFFAOYSA-N -1 1 458.492 1.776 50 0 JDAAMM CCOC(=O)c1ccc(NC(=O)CN2c3ccccc3C(=C3NC(=S)[N-]C3=O)C2=O)cc1 ZINC000027022890 556271614 /nfs/dbraw/zinc/27/16/14/556271614.db2.gz XCMDMJCMCMXVOD-ZCXUNETKSA-N -1 1 450.476 1.975 50 0 JDAAMM CCC(=O)Nc1ccc2c(c1)CC1(C(=O)[N-]C(=O)NC1=O)[C@H]1CN(c3ccccc3OC)CCN21 ZINC000018067645 556283065 /nfs/dbraw/zinc/28/30/65/556283065.db2.gz YDZYEJQDDUFCNM-HXUWFJFHSA-N -1 1 477.521 1.647 50 0 JDAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000029076880 556346161 /nfs/dbraw/zinc/34/61/61/556346161.db2.gz BRGVBFIUSXSCPW-UHFFFAOYSA-N -1 1 475.571 1.271 50 0 JDAAMM NC(=O)C1CCN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2cccc4ccccc42)CC(=O)N3)CC1 ZINC000019819012 556387070 /nfs/dbraw/zinc/38/70/70/556387070.db2.gz UNCKOGPOCAOAKE-MRXNPFEDSA-N -1 1 460.494 1.689 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1OC ZINC000031772998 556403501 /nfs/dbraw/zinc/40/35/01/556403501.db2.gz CDEXLAQQPGPRTG-MRXNPFEDSA-N -1 1 475.566 1.465 50 0 JDAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1 ZINC000031773008 556403515 /nfs/dbraw/zinc/40/35/15/556403515.db2.gz GDKWBDFQCFZSNX-SFHVURJKSA-N -1 1 457.551 1.651 50 0 JDAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031773018 556403789 /nfs/dbraw/zinc/40/37/89/556403789.db2.gz ZHGGEWGFSBSNQC-GOSISDBHSA-N -1 1 472.566 1.407 50 0 JDAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(CC(F)(F)F)CC1 ZINC000032863430 556515177 /nfs/dbraw/zinc/51/51/77/556515177.db2.gz BFTCRVGGPSHTOJ-UHFFFAOYSA-N -1 1 483.472 1.977 50 0 JDAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O)OC ZINC000006181369 562936961 /nfs/dbraw/zinc/93/69/61/562936961.db2.gz RZRJAMNSLSWDQM-UHFFFAOYSA-N -1 1 463.487 1.841 50 0 JDAAMM COc1ccc([C@H](CNC(=O)Cc2c(C)nc(-c3ccccn3)[n-]c2=O)N2CCOCC2)cc1OC ZINC000069924414 569693824 /nfs/dbraw/zinc/69/38/24/569693824.db2.gz YLOCWCMLGUMAMO-NRFANRHFSA-N -1 1 493.564 1.890 50 0 JDAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1OC ZINC000085651677 569713278 /nfs/dbraw/zinc/71/32/78/569713278.db2.gz AEOBRGVAGRFWMM-UHFFFAOYSA-N -1 1 493.563 1.740 50 0 JDAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1 ZINC000085651676 569713283 /nfs/dbraw/zinc/71/32/83/569713283.db2.gz AYFCMXNCJZVDHD-UHFFFAOYSA-N -1 1 475.548 1.925 50 0 JDAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651688 569713393 /nfs/dbraw/zinc/71/33/93/569713393.db2.gz NONMMEGJGUPACP-UHFFFAOYSA-N -1 1 463.537 1.731 50 0 JDAAMM COCCN1C(=O)C(=C(C)NNc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)C(=O)[N-]C1=S ZINC000095617535 569728274 /nfs/dbraw/zinc/72/82/74/569728274.db2.gz JMYBGCPRBBKMDF-XDJHFCHBSA-N -1 1 488.591 1.908 50 0 JDAAMM COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(Cc3ccccc3)c1=O)N(C(C)=O)CC2 ZINC000100758935 569769135 /nfs/dbraw/zinc/76/91/35/569769135.db2.gz KDXUQNKGABCJBX-OAQYLSRUSA-N -1 1 451.479 1.802 50 0 biogenic JDAAMM O=C([O-])Cn1cc([C@H](C(=O)[O-])[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)c2ccccc21 ZINC000036359310 569772401 /nfs/dbraw/zinc/77/24/01/569772401.db2.gz MIZWBPASCCTTKR-OAQYLSRUSA-N -1 1 457.508 1.858 50 0 JDAAMM CS(=O)(=O)N1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036359684 569772431 /nfs/dbraw/zinc/77/24/31/569772431.db2.gz QQVBHGMPVRXHKD-KRWDZBQOSA-N -1 1 488.360 1.581 50 0 JDAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101455732 569797971 /nfs/dbraw/zinc/79/79/71/569797971.db2.gz DOURZLFFUICTHD-OAHLLOKOSA-N -1 1 460.487 1.766 50 0 JDAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456304 569798281 /nfs/dbraw/zinc/79/82/81/569798281.db2.gz LTVFLTCLOVBZOT-SFHVURJKSA-N -1 1 450.451 1.946 50 0 JDAAMM COc1ccccc1-n1c([O-])c(C2=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c(=O)[nH]c1=O ZINC000101762789 569803692 /nfs/dbraw/zinc/80/36/92/569803692.db2.gz USHLHJMQIJCTJT-ZDUSSCGKSA-N -1 1 468.466 1.705 50 0 JDAAMM NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000039936433 569812410 /nfs/dbraw/zinc/81/24/10/569812410.db2.gz HUXYHCNIIYATOU-UHFFFAOYSA-N -1 1 470.473 1.749 50 0 JDAAMM Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)c3cccs3)CC2)c1 ZINC000040156135 569821220 /nfs/dbraw/zinc/82/12/20/569821220.db2.gz SPDNPICSJDVUQO-UHFFFAOYSA-N -1 1 451.570 1.805 50 0 JDAAMM O=C([O-])CN1C(=O)COc2ccc(S(=O)(=O)Nc3cnc(-c4cccc(F)c4)nc3)cc21 ZINC000040156804 569821300 /nfs/dbraw/zinc/82/13/00/569821300.db2.gz CZPDQCFOQYAJHK-UHFFFAOYSA-N -1 1 458.427 1.894 50 0 JDAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC[C@@H]([C@@H]4NC(=O)NC4=O)C3)cc2)cc1 ZINC000040158545 569822305 /nfs/dbraw/zinc/82/23/05/569822305.db2.gz JJIVQQBMXCNLTH-UZLBHIALSA-N -1 1 486.550 1.946 50 0 JDAAMM