smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)nc(NC(=O)COC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(C)cc3)cc2)n1 ZINC000003421609 194318914 /nfs/dbraw/zinc/31/89/14/194318914.db2.gz HBYJHQMBKIRYCD-UHFFFAOYSA-N -1 1 486.506 2.399 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000004016719 194370072 /nfs/dbraw/zinc/37/00/72/194370072.db2.gz SEBFKMXJBCUCAI-VDVKDMFPSA-N -1 1 482.441 2.363 50 0 aggregator,endogenous,in-man JEAAMM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000009319033 194689309 /nfs/dbraw/zinc/68/93/09/194689309.db2.gz UPCWTKFZPOUPRG-BCHFMIIMSA-N -1 1 471.517 2.469 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874617 195165462 /nfs/dbraw/zinc/16/54/62/195165462.db2.gz SLTZBMBLVKSUKF-NARGUJOISA-N -1 1 483.908 2.134 50 0 biogenic JEAAMM Cc1cc(S(=O)(=O)[N-]c2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)ccc1F ZINC000020853185 195231507 /nfs/dbraw/zinc/23/15/07/195231507.db2.gz YSOOPGQBYBULGA-UHFFFAOYSA-N -1 1 460.531 2.476 50 0 JEAAMM CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2[O-])c1 ZINC000021329571 195294399 /nfs/dbraw/zinc/29/43/99/195294399.db2.gz AKLMWVHZJNJGGC-YOEHRIQHSA-N -1 1 462.572 2.427 50 0 JEAAMM CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O)OCC ZINC000006181038 521632405 /nfs/dbraw/zinc/63/24/05/521632405.db2.gz PNRKSJNMCUYPLN-UHFFFAOYSA-N -1 1 485.562 2.408 50 0 JEAAMM CN(Cc1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCC4(CC3)OCCO4)c(=O)c2c1 ZINC000006181007 523349998 /nfs/dbraw/zinc/34/99/98/523349998.db2.gz GWEWHOVBYVTFJH-UHFFFAOYSA-N -1 1 497.573 2.328 50 0 JEAAMM COC(=O)NCCc1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2sc(=O)[nH]c2c1 ZINC000012418181 523453627 /nfs/dbraw/zinc/45/36/27/523453627.db2.gz IWOOHLWVYQRXKI-UHFFFAOYSA-N -1 1 467.525 2.306 50 0 JEAAMM COc1ccc(CCn2c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1OC ZINC000020412265 523985327 /nfs/dbraw/zinc/98/53/27/523985327.db2.gz VGQGFSRKOZSTLS-QFIPXVFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1OC ZINC000020412265 523985331 /nfs/dbraw/zinc/98/53/31/523985331.db2.gz VGQGFSRKOZSTLS-QFIPXVFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCCC2)c(=O)n3C)c1 ZINC000033281564 524694067 /nfs/dbraw/zinc/69/40/67/524694067.db2.gz SYZBBXUQWHJNGY-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711280 524758588 /nfs/dbraw/zinc/75/85/88/524758588.db2.gz VLVFFMWKPSVSJE-UHFFFAOYSA-N -1 1 490.969 2.085 50 0 JEAAMM COc1ccc(OC)c(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)c1 ZINC000012409212 524861012 /nfs/dbraw/zinc/86/10/12/524861012.db2.gz RNPYECOLZAOBEK-QGZVFWFLSA-N -1 1 475.505 2.414 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1Cl ZINC000021711346 525304562 /nfs/dbraw/zinc/30/45/62/525304562.db2.gz CEBQLMPRAOBCBU-UHFFFAOYSA-N -1 1 490.969 2.085 50 0 JEAAMM O=C(COC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)N1CCN(c2ccccn2)CC1 ZINC000014850895 526915129 /nfs/dbraw/zinc/91/51/29/526915129.db2.gz LGMDXMFWCVUGEF-UHFFFAOYSA-N -1 1 480.546 2.388 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc4c3CCCC4)cc2c(=O)n(CC(=O)N2CCCC2)c1=O ZINC000021711443 527105037 /nfs/dbraw/zinc/10/50/37/527105037.db2.gz FLSLBFSVYXSHJP-UHFFFAOYSA-N -1 1 496.589 2.002 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000002033588 554009799 /nfs/dbraw/zinc/00/97/99/554009799.db2.gz SEBFKMXJBCUCAI-AKAGGGOCSA-N -1 1 482.441 2.363 50 0 biogenic,in-man JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000002134636 554061462 /nfs/dbraw/zinc/06/14/62/554061462.db2.gz SJKJSERKFFLCHQ-BKJGLDIHSA-N -1 1 467.909 2.434 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000002134640 554061549 /nfs/dbraw/zinc/06/15/49/554061549.db2.gz SJKJSERKFFLCHQ-DOGKRZLPSA-N -1 1 467.909 2.434 50 0 biogenic JEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1[O-] ZINC000002294202 554137120 /nfs/dbraw/zinc/13/71/20/554137120.db2.gz FUKBHSSVWGUXPQ-OAHLLOKOSA-N -1 1 475.251 2.271 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]21 ZINC000008789872 554682744 /nfs/dbraw/zinc/68/27/44/554682744.db2.gz LSUKOPCXLLUUAX-PBWVOLNLSA-N -1 1 484.306 2.239 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790212 554683281 /nfs/dbraw/zinc/68/32/81/554683281.db2.gz PFCVEHICCXMSED-NRGSMNHXSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM Cc1ccc2c(c1C)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790879 554684062 /nfs/dbraw/zinc/68/40/62/554684062.db2.gz DQMBDTVVPLOFOQ-KKSJDHSTSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccccc1 ZINC000009057868 554876938 /nfs/dbraw/zinc/87/69/38/554876938.db2.gz MQMVVUDIIZHFJS-KRWDZBQOSA-N -1 1 481.596 2.099 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)N3CCCC3)c2)cc1NC(C)=O ZINC000009126184 554919563 /nfs/dbraw/zinc/91/95/63/554919563.db2.gz WUNMIRJUQSLYKX-UHFFFAOYSA-N -1 1 453.542 2.239 50 0 JEAAMM Cc1cc(C)n(CCCNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)n1 ZINC000009224135 554995326 /nfs/dbraw/zinc/99/53/26/554995326.db2.gz HRCKSTXKQBLFCF-UHFFFAOYSA-N -1 1 468.539 2.290 50 0 JEAAMM O=C(COC(=O)Cc1sc(N2CCCC2)nc1[O-])Nc1c(F)c(F)c(F)c(F)c1F ZINC000009315885 555091102 /nfs/dbraw/zinc/09/11/02/555091102.db2.gz JCRYLLPVEMPKIL-SSDOTTSWSA-N -1 1 451.373 2.348 50 0 JEAAMM Cc1cc([O-])c2c(C)c(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(=O)oc2c1 ZINC000009410478 555176934 /nfs/dbraw/zinc/17/69/34/555176934.db2.gz VUZXMLQCTBDVIX-QFIPXVFZSA-N -1 1 478.501 2.169 50 0 JEAAMM O=C(NCCc1ccc2c(c1)OCCO2)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009466807 555243103 /nfs/dbraw/zinc/24/31/03/555243103.db2.gz AAPXBDSAVUTFIY-UHFFFAOYSA-N -1 1 494.529 2.401 50 0 JEAAMM O=C(NC[C@H]1COc2ccccc2O1)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009466801 555243154 /nfs/dbraw/zinc/24/31/54/555243154.db2.gz OYWWTNVOYKTTLA-INIZCTEOSA-N -1 1 480.502 2.227 50 0 JEAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)s1 ZINC000009508605 555295053 /nfs/dbraw/zinc/29/50/53/555295053.db2.gz OVQVIZLLYQAUGL-LJQANCHMSA-N -1 1 495.609 2.107 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009510909 555300455 /nfs/dbraw/zinc/30/04/55/555300455.db2.gz HKVMJHRWQHANKL-MZNJEOGPSA-N -1 1 451.527 2.029 50 0 JEAAMM Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2)n1C ZINC000009526087 555319907 /nfs/dbraw/zinc/31/99/07/555319907.db2.gz JPBRRPPBJIXDBX-UHFFFAOYSA-N -1 1 464.569 2.056 50 0 JEAAMM Cn1c(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)nc2ccccc21 ZINC000009641725 555352820 /nfs/dbraw/zinc/35/28/20/555352820.db2.gz WLEIGRFKMDMOEI-UHFFFAOYSA-N -1 1 489.517 2.109 50 0 JEAAMM Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000013627284 555539636 /nfs/dbraw/zinc/53/96/36/555539636.db2.gz ZYFPTNPCQZRCKC-UHFFFAOYSA-N -1 1 455.555 2.286 50 0 JEAAMM COc1cccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c1 ZINC000013775505 555616038 /nfs/dbraw/zinc/61/60/38/555616038.db2.gz UZZVHGSVJSNUCX-UHFFFAOYSA-N -1 1 486.575 2.392 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1)CN(C(=O)c1csnn1)CC2 ZINC000011981424 555876880 /nfs/dbraw/zinc/87/68/80/555876880.db2.gz WPAZBJUVXOBUTH-UHFFFAOYSA-N -1 1 492.604 2.106 50 0 JEAAMM Cc1nc(-n2nc(C3CC3)cc2NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)[n-]c(=O)c1C ZINC000012127258 555910593 /nfs/dbraw/zinc/91/05/93/555910593.db2.gz XCNFGCQUFQLWPZ-UHFFFAOYSA-N -1 1 482.566 2.487 50 0 JEAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000023873366 556097220 /nfs/dbraw/zinc/09/72/20/556097220.db2.gz PANQBRVGPWWDGD-IBGZPJMESA-N -1 1 473.551 2.153 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016033976 556118279 /nfs/dbraw/zinc/11/82/79/556118279.db2.gz HBQQTZVYHRMYEF-QYUDBREXSA-N -1 1 471.872 2.265 50 0 JEAAMM COCCN1C(=O)C(=CNCCCCCc2nc(-c3ccc(C)cc3)no2)C(=O)[N-]C1=S ZINC000025561749 556221494 /nfs/dbraw/zinc/22/14/94/556221494.db2.gz KCHZPYVBLNVQOV-VKAVYKQESA-N -1 1 457.556 2.121 50 0 JEAAMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(NC4CC4)s3)nc(=O)c12 ZINC000017832300 556268024 /nfs/dbraw/zinc/26/80/24/556268024.db2.gz DKPHPXPSFTWLER-UHFFFAOYSA-N -1 1 467.554 2.205 50 0 JEAAMM Cc1nc2ncnn2c(C)c1CCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-] ZINC000032855818 556512366 /nfs/dbraw/zinc/51/23/66/556512366.db2.gz UWDPXUYIDBCHAC-UHFFFAOYSA-N -1 1 458.544 2.193 50 0 JEAAMM CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])OC(=O)CCCCC ZINC000013543394 560219389 /nfs/dbraw/zinc/21/93/89/560219389.db2.gz MIQYPPGTNIFAPO-CABCVRRESA-N -1 1 455.441 2.148 50 0 in-vitro JEAAMM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1 ZINC000036384079 563128390 /nfs/dbraw/zinc/12/83/90/563128390.db2.gz UPCWTKFZPOUPRG-AFMDSPMNSA-N -1 1 471.517 2.265 50 0 JEAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3cccc(C)c3)cc2c1=O)OC ZINC000006296690 569589042 /nfs/dbraw/zinc/58/90/42/569589042.db2.gz HJCPWCWSMRPVSL-UHFFFAOYSA-N -1 1 459.524 2.010 50 0 JEAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3ccccc3)[n-]c2=O)cc1OC ZINC000064592032 569622292 /nfs/dbraw/zinc/62/22/92/569622292.db2.gz XAIDGSMGZMCWRJ-UHFFFAOYSA-N -1 1 475.548 2.441 50 0 JEAAMM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]c4ccc5c(c4)OCCO5)c(C)cc32)no1 ZINC000065022703 569649454 /nfs/dbraw/zinc/64/94/54/569649454.db2.gz AEQOOGAQADCKKL-UHFFFAOYSA-N -1 1 486.506 2.438 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)sc2C)cc1 ZINC000065097692 569661558 /nfs/dbraw/zinc/66/15/58/569661558.db2.gz LYGYCTRVVUQECJ-UHFFFAOYSA-N -1 1 464.525 2.388 50 0 JEAAMM CC(=O)Nc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)cc1 ZINC000065319049 569673589 /nfs/dbraw/zinc/67/35/89/569673589.db2.gz ANMMMQZCYDDEFD-UHFFFAOYSA-N -1 1 485.522 2.277 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1 ZINC000035336610 569681204 /nfs/dbraw/zinc/68/12/04/569681204.db2.gz MBWPLEISDNWGIQ-UHFFFAOYSA-N -1 1 470.595 2.176 50 0 JEAAMM CCCS(=O)(=O)N1CCc2ccc([N-]S(=O)(=O)c3ccc(C(=O)OC)cc3)cc2C1 ZINC000077200778 569705201 /nfs/dbraw/zinc/70/52/01/569705201.db2.gz IWHGCUBZMKTSMF-UHFFFAOYSA-N -1 1 452.554 2.372 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1F ZINC000085651838 569713449 /nfs/dbraw/zinc/71/34/49/569713449.db2.gz UVZHYVIRAZPKKJ-UHFFFAOYSA-N -1 1 465.528 2.170 50 0 JEAAMM Cc1cc([O-])c2c(C)c(CC(=O)N3CCN(CC(=O)N4CCCCCC4)CC3)c(=O)oc2c1 ZINC000036346404 569769732 /nfs/dbraw/zinc/76/97/32/569769732.db2.gz CCUCCWMRRAGNEP-UHFFFAOYSA-N -1 1 455.555 2.205 50 0 JEAAMM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(CC(=O)N2CCCC2)CC1 ZINC000036359755 569772349 /nfs/dbraw/zinc/77/23/49/569772349.db2.gz NPEGUQOJJWAMTO-JOCHJYFZSA-N -1 1 455.559 2.128 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455897 569797881 /nfs/dbraw/zinc/79/78/81/569797881.db2.gz FHPQEOQJSLSXHY-SFHVURJKSA-N -1 1 462.462 2.275 50 0 JEAAMM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c1 ZINC000101455849 569797963 /nfs/dbraw/zinc/79/79/63/569797963.db2.gz DWRFQSPRJPWCSO-GOSISDBHSA-N -1 1 456.499 2.462 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455907 569797992 /nfs/dbraw/zinc/79/79/92/569797992.db2.gz YCXHJKXNGHDRFY-INIZCTEOSA-N -1 1 468.853 2.311 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765106 569804116 /nfs/dbraw/zinc/80/41/16/569804116.db2.gz PROACGHOAQRVJH-SFHVURJKSA-N -1 1 478.505 2.395 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C)cc(OC)c1OC ZINC000101767444 569804960 /nfs/dbraw/zinc/80/49/60/569804960.db2.gz NFWKKFKGTKDATJ-QGZVFWFLSA-N -1 1 466.494 2.097 50 0 JEAAMM Cc1ccc(C)c(S(=O)(=O)NCCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2[O-])c1 ZINC000040019999 569814008 /nfs/dbraw/zinc/81/40/08/569814008.db2.gz FDFJASVUMYKWLC-UHFFFAOYSA-N -1 1 495.623 2.491 50 0 JEAAMM CCCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C1=O ZINC000229881631 570041749 /nfs/dbraw/zinc/04/17/49/570041749.db2.gz TXKSFZTUXWBIDO-XDHUDOTRSA-N -1 1 451.527 2.255 50 0 JEAAMM COc1ccc([C@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585487 570171082 /nfs/dbraw/zinc/17/10/82/570171082.db2.gz JFKIMICFLOFHNV-INIZCTEOSA-N -1 1 457.483 2.284 50 0 biogenic JEAAMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000003831448 194362358 /nfs/dbraw/zinc/36/23/58/194362358.db2.gz SEBFKMXJBCUCAI-BPUWIUIQSA-N -1 1 482.441 2.363 50 0 in-man JEAAMM COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000004016718 194370051 /nfs/dbraw/zinc/37/00/51/194370051.db2.gz SEBFKMXJBCUCAI-OXCBMLQPSA-N -1 1 482.441 2.363 50 0 endogenous,in-man JEAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)cc1 ZINC000009883813 195012392 /nfs/dbraw/zinc/01/23/92/195012392.db2.gz XSPRTGSLTGVLSE-UHFFFAOYSA-N -1 1 477.539 2.246 50 0 JEAAMM Cc1cc2c(c(C)c1)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882751 195169431 /nfs/dbraw/zinc/16/94/31/195169431.db2.gz WDOSHAZEVLFMIE-KKSJDHSTSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM Cc1ccc(-c2n[nH]c(=O)c3c2CCCC3)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000020893834 195238634 /nfs/dbraw/zinc/23/86/34/195238634.db2.gz SYTROSSPBSFKHX-UHFFFAOYSA-N -1 1 474.564 2.072 50 0 JEAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(CN3C(=O)c4cccnc4C3=O)cc2)cc1 ZINC000020933305 195252229 /nfs/dbraw/zinc/25/22/29/195252229.db2.gz IWWWEJJDTCBRFX-UHFFFAOYSA-N -1 1 451.460 2.465 50 0 JEAAMM CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2[O-])c1 ZINC000021329579 195294783 /nfs/dbraw/zinc/29/47/83/195294783.db2.gz AKLMWVHZJNJGGC-WMLDXEAASA-N -1 1 462.572 2.427 50 0 JEAAMM COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021712797 195320061 /nfs/dbraw/zinc/32/00/61/195320061.db2.gz DANDLXDNZDCRGJ-NRFANRHFSA-N -1 1 459.568 2.471 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1cccc(F)c1)CN(C(=O)c1ccno1)CC2 ZINC000014952302 521790074 /nfs/dbraw/zinc/79/00/74/521790074.db2.gz PZJWYXGYCFZBTR-UHFFFAOYSA-N -1 1 493.538 2.381 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1)CN(C(=O)c1cnccn1)CC2 ZINC000012279043 521791526 /nfs/dbraw/zinc/79/15/26/521791526.db2.gz PDEBLFWAWCDCGG-UHFFFAOYSA-N -1 1 486.575 2.044 50 0 JEAAMM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)NCc3nc4ccccc4n3C)n2)cc1 ZINC000008602201 523226310 /nfs/dbraw/zinc/22/63/10/523226310.db2.gz LLWGENZCSTUWTK-UHFFFAOYSA-N -1 1 475.534 2.388 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(N)=O)cc2)cc1S(=O)(=O)N1CCCCCC1 ZINC000012507874 525299163 /nfs/dbraw/zinc/29/91/63/525299163.db2.gz JCUNGFOLYIIBMW-UHFFFAOYSA-N -1 1 451.570 2.459 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130893 554060360 /nfs/dbraw/zinc/06/03/60/554060360.db2.gz WJKVOLAHPVLOCG-DOWOIAEBSA-N -1 1 477.517 2.097 50 0 biogenic JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000008789867 554682735 /nfs/dbraw/zinc/68/27/35/554682735.db2.gz WAOXBBSUUZMITJ-FAODYONGSA-N -1 1 453.882 2.125 50 0 biogenic JEAAMM Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008789955 554683047 /nfs/dbraw/zinc/68/30/47/554683047.db2.gz CYUKBVOPAXCBNU-XVIHEJCXSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000008790784 554684008 /nfs/dbraw/zinc/68/40/08/554684008.db2.gz XBLIIVRKXYZZPP-BKJGLDIHSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM CC(C)[C@H](NC(=O)C1(c2ccccc2)CCN(C(=O)[C@@H]2Cc3ccccc3CN2)CC1)C(=O)[O-] ZINC000008791456 554684642 /nfs/dbraw/zinc/68/46/42/554684642.db2.gz MIFFWVQBUPYMOW-GOTSBHOMSA-N -1 1 463.578 2.487 50 0 biogenic JEAAMM CCN1CCN(C(=O)c2cc(S(=O)(=O)[N-]c3ccc(S(C)(=O)=O)cc3)ccc2Cl)CC1 ZINC000009096780 554895343 /nfs/dbraw/zinc/89/53/43/554895343.db2.gz AMIZHYFZAGGCEV-UHFFFAOYSA-N -1 1 486.015 2.322 50 0 JEAAMM O=C(CNC(=O)c1ccco1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009466284 555241982 /nfs/dbraw/zinc/24/19/82/555241982.db2.gz MSWODUZXGKIDKH-UHFFFAOYSA-N -1 1 457.464 2.220 50 0 JEAAMM CS(=O)(=O)N1CCN(C(=O)Cc2ccc([N-]S(=O)(=O)c3ccc4ccccc4c3)cc2)CC1 ZINC000009468286 555247687 /nfs/dbraw/zinc/24/76/87/555247687.db2.gz SHJBHZJHQMUILK-UHFFFAOYSA-N -1 1 487.603 2.287 50 0 JEAAMM COCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000013357087 555383621 /nfs/dbraw/zinc/38/36/21/555383621.db2.gz KUHQLWICVKKTPZ-UHFFFAOYSA-N -1 1 463.531 2.241 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(c2ncccn2)CC1 ZINC000009714371 555443188 /nfs/dbraw/zinc/44/31/88/555443188.db2.gz RISIPWMOKZSNHG-UHFFFAOYSA-N -1 1 481.534 2.011 50 0 JEAAMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C1CCC(CNC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000013549619 555491006 /nfs/dbraw/zinc/49/10/06/555491006.db2.gz JCCHNSQJGGOCAS-XLFAKXAQSA-N -1 1 463.578 2.436 50 0 JEAAMM CCn1c(C)nc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(=O)N3CCN(C=O)CC3)c21 ZINC000011785292 555817638 /nfs/dbraw/zinc/81/76/38/555817638.db2.gz LUMPVHSZGTXBAL-UHFFFAOYSA-N -1 1 455.540 2.080 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2C)n1 ZINC000015187153 555883194 /nfs/dbraw/zinc/88/31/94/555883194.db2.gz SOTNQNMHGJDESP-UHFFFAOYSA-N -1 1 466.585 2.195 50 0 JEAAMM Cn1cc(S(=O)(=O)[N-]C[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)c(=O)n(C)c1=O ZINC000015327708 555899061 /nfs/dbraw/zinc/89/90/61/555899061.db2.gz PELOFEYFFRWHRO-QGZVFWFLSA-N -1 1 472.954 2.329 50 0 JEAAMM COC(=O)Cc1c(C(=O)OC)sc2[n-]c(CSc3nnc(-c4ccco4)o3)nc(=O)c12 ZINC000024749434 556148730 /nfs/dbraw/zinc/14/87/30/556148730.db2.gz MULZTEBDFYGGGF-UHFFFAOYSA-N -1 1 462.465 2.422 50 0 JEAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2ncccn2)CC1 ZINC000017299687 556253384 /nfs/dbraw/zinc/25/33/84/556253384.db2.gz RSMWUSQPHOTHGN-UHFFFAOYSA-N -1 1 455.515 2.308 50 0 JEAAMM CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1 ZINC000013075582 556277166 /nfs/dbraw/zinc/27/71/66/556277166.db2.gz IVCRMBNIQLWFEC-MSOLQXFVSA-N -1 1 489.594 2.250 50 0 JEAAMM CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000013095410 556287383 /nfs/dbraw/zinc/28/73/83/556287383.db2.gz MMMWXWVTIHDRIE-INIZCTEOSA-N -1 1 463.531 2.336 50 0 JEAAMM COCCCNC(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000008671404 562949499 /nfs/dbraw/zinc/94/94/99/562949499.db2.gz SVVYTJKPHNJLFI-UHFFFAOYSA-N -1 1 463.556 2.099 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000008692651 562954318 /nfs/dbraw/zinc/95/43/18/562954318.db2.gz RERITVUWOCVJMY-UHFFFAOYSA-N -1 1 471.004 2.001 50 0 JEAAMM O=C(CCc1n[nH]c(=S)[n-]c1=O)N1CCN(S(=O)(=O)c2ccc(C3CCCCC3)cc2)CC1 ZINC000008724848 569599911 /nfs/dbraw/zinc/59/99/11/569599911.db2.gz MCZRODIOOAACCJ-UHFFFAOYSA-N -1 1 491.639 2.341 50 0 JEAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651790 569713414 /nfs/dbraw/zinc/71/34/14/569713414.db2.gz DMWPBJDYTDJAEJ-UHFFFAOYSA-N -1 1 461.565 2.339 50 0 JEAAMM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc21)N1CCOCC1 ZINC000085651702 569713416 /nfs/dbraw/zinc/71/34/16/569713416.db2.gz DBQNUXCWIVQYKD-UHFFFAOYSA-N -1 1 467.956 2.376 50 0 JEAAMM CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036359350 569772453 /nfs/dbraw/zinc/77/24/53/569772453.db2.gz NAEHMRYVRQFGFK-QHCPKHFHSA-N -1 1 463.538 2.252 50 0 JEAAMM CN(C)C(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036360945 569772715 /nfs/dbraw/zinc/77/27/15/569772715.db2.gz ANVNYZMALCNECK-QHCPKHFHSA-N -1 1 463.538 2.252 50 0 JEAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3[O-])=NN2C(C)=O)c(OC)c1 ZINC000101456410 569798086 /nfs/dbraw/zinc/79/80/86/569798086.db2.gz VMOLLKLJEUQYLH-LJQANCHMSA-N -1 1 464.478 2.255 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456142 569798265 /nfs/dbraw/zinc/79/82/65/569798265.db2.gz OJDMAKFFQMHELC-KRWDZBQOSA-N -1 1 486.525 2.471 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O ZINC000101762682 569803729 /nfs/dbraw/zinc/80/37/29/569803729.db2.gz NACNTQDELQOPEI-ZDUSSCGKSA-N -1 1 458.858 2.046 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765123 569804157 /nfs/dbraw/zinc/80/41/57/569804157.db2.gz FJQGMWOVJJHUPP-IBGZPJMESA-N -1 1 478.505 2.395 50 0 JEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])C[C@H]1c1ccc(OC)cc1OC ZINC000101765379 569804508 /nfs/dbraw/zinc/80/45/08/569804508.db2.gz STXPPRVCYRCNCD-SFHVURJKSA-N -1 1 494.504 2.345 50 0 JEAAMM O=C(NCCc1ccc2c(c1)OCO2)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000039981760 569812866 /nfs/dbraw/zinc/81/28/66/569812866.db2.gz WPWKDLLMGUNTOI-UHFFFAOYSA-N -1 1 480.502 2.358 50 0 JEAAMM Cc1ccc([O-])c(S(=O)(=O)N2CCN(C(=O)c3ccc(OCc4nccn4C)cc3)CC2)c1 ZINC000040156136 569821207 /nfs/dbraw/zinc/82/12/07/569821207.db2.gz NKZVGGQXLOLVLE-UHFFFAOYSA-N -1 1 470.551 2.160 50 0 JEAAMM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1Cc1ccccc1 ZINC000103929296 569839392 /nfs/dbraw/zinc/83/93/92/569839392.db2.gz UPCWTKFZPOUPRG-SIBVEZHUSA-N -1 1 471.517 2.265 50 0 JEAAMM Cc1cc([O-])c2c(C)c(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(=O)oc2c1 ZINC000009410479 194756563 /nfs/dbraw/zinc/75/65/63/194756563.db2.gz VUZXMLQCTBDVIX-JOCHJYFZSA-N -1 1 478.501 2.169 50 0 JEAAMM Cc1cc(NC(=O)CN2CCN(C(=O)c3cccc([N-]S(=O)(=O)c4ccccc4)c3)CC2)no1 ZINC000012820777 195149151 /nfs/dbraw/zinc/14/91/51/195149151.db2.gz HEMUEFCDNDDKTI-UHFFFAOYSA-N -1 1 483.550 2.180 50 0 JEAAMM Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012881022 195168390 /nfs/dbraw/zinc/16/83/90/195168390.db2.gz CYUKBVOPAXCBNU-WKVINZIJSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM Cc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)cc1C ZINC000020677445 195202359 /nfs/dbraw/zinc/20/23/59/195202359.db2.gz UCCLXMBCKVPQFC-UHFFFAOYSA-N -1 1 498.605 2.032 50 0 JEAAMM O=C([O-])[C@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020713692 195205576 /nfs/dbraw/zinc/20/55/76/195205576.db2.gz OVDADDJUJFUDBM-SANMLTNESA-N -1 1 492.576 2.349 50 0 JEAAMM COC(CN(C)C(=O)c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O)OC ZINC000020726906 195208299 /nfs/dbraw/zinc/20/82/99/195208299.db2.gz GFBCEJSBBOJCIY-UHFFFAOYSA-N -1 1 463.487 2.159 50 0 JEAAMM CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2[O-])c1 ZINC000021329575 195294360 /nfs/dbraw/zinc/29/43/60/195294360.db2.gz AKLMWVHZJNJGGC-RHSMWYFYSA-N -1 1 462.572 2.427 50 0 JEAAMM CCCNC(=O)[C@H](C)OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000021604886 519893918 /nfs/dbraw/zinc/89/39/18/519893918.db2.gz JZVTZBVLULHCAH-QMMMGPOBSA-N -1 1 476.176 2.492 50 0 JEAAMM CCOC(=O)c1ccc(NC(=O)[C@H](CC(=O)[O-])NCCNc2ccc(S(=O)(=O)CC)cc2)cc1 ZINC000014943723 521511205 /nfs/dbraw/zinc/51/12/05/521511205.db2.gz KJPZMGNZVWTIPD-FQEVSTJZSA-N -1 1 491.566 2.140 50 0 JEAAMM COC(=O)C(C=C([O-])c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000016698718 522806482 /nfs/dbraw/zinc/80/64/82/522806482.db2.gz OMPDQBFLCPAELL-UHFFFAOYSA-N -1 1 468.430 2.156 50 0 JEAAMM COCCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000021713019 523351491 /nfs/dbraw/zinc/35/14/91/523351491.db2.gz HLESTXAZEUYSFC-FQEVSTJZSA-N -1 1 463.531 2.384 50 0 JEAAMM COCCNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3C)c2)C1 ZINC000021710415 523919352 /nfs/dbraw/zinc/91/93/52/523919352.db2.gz WATIPKNEGVKGOW-IBGZPJMESA-N -1 1 459.568 2.411 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1C ZINC000033281417 524693874 /nfs/dbraw/zinc/69/38/74/524693874.db2.gz CQFQHUFMVGEGOP-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM COc1ccc(OC)c(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)c1 ZINC000012409213 524864678 /nfs/dbraw/zinc/86/46/78/524864678.db2.gz RNPYECOLZAOBEK-KRWDZBQOSA-N -1 1 475.505 2.414 50 0 JEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCCC1)c(=O)n2C ZINC000033281551 525270707 /nfs/dbraw/zinc/27/07/07/525270707.db2.gz DYNFBDUEBYZZET-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCOCC1 ZINC000035399071 525272383 /nfs/dbraw/zinc/27/23/83/525272383.db2.gz FQBABANKMIRTJI-UHFFFAOYSA-N -1 1 457.552 2.324 50 0 JEAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c1 ZINC000033115450 526244095 /nfs/dbraw/zinc/24/40/95/526244095.db2.gz LMQKKWHTELKTCD-UHFFFAOYSA-N -1 1 473.595 2.366 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000000913030 553841965 /nfs/dbraw/zinc/84/19/65/553841965.db2.gz FLJPUOBZRJHVOF-FRQCXROJSA-N -1 1 471.457 2.041 50 0 JEAAMM Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002444430 554211763 /nfs/dbraw/zinc/21/17/63/554211763.db2.gz NCQONBCWJWMYKO-NARGUJOISA-N -1 1 467.909 2.434 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@H](c3ccccc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000006878692 554560206 /nfs/dbraw/zinc/56/02/06/554560206.db2.gz FLJPUOBZRJHVOF-TXPKVOOTSA-N -1 1 471.457 2.041 50 0 JEAAMM O=C(NCc1nnc2ccccn21)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000008778913 554675669 /nfs/dbraw/zinc/67/56/69/554675669.db2.gz LGFDZUXUDDKZCO-UHFFFAOYSA-N -1 1 465.491 2.231 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000008790780 554684056 /nfs/dbraw/zinc/68/40/56/554684056.db2.gz XBLIIVRKXYZZPP-NARGUJOISA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@H]2CCCO2)cc1 ZINC000009057871 554876956 /nfs/dbraw/zinc/87/69/56/554876956.db2.gz VUIMJEWWNNPEKR-GOSISDBHSA-N -1 1 495.623 2.408 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009109920 554898077 /nfs/dbraw/zinc/89/80/77/554898077.db2.gz FKQGQKFCWZBUIC-FQRUVTKNSA-N -1 1 471.517 2.219 50 0 JEAAMM NS(=O)(=O)c1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 ZINC000009130178 554929286 /nfs/dbraw/zinc/92/92/86/554929286.db2.gz KOVWAUFHBNEOIL-UHFFFAOYSA-N -1 1 489.531 2.158 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 ZINC000009138315 554933600 /nfs/dbraw/zinc/93/36/00/554933600.db2.gz LHLPGJMLRUKYKX-UHFFFAOYSA-N -1 1 487.003 2.128 50 0 JEAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@H]1CCCO1 ZINC000009335522 555103120 /nfs/dbraw/zinc/10/31/20/555103120.db2.gz IALQHZHIVIUMGC-OAHLLOKOSA-N -1 1 454.451 2.218 50 0 JEAAMM O=C(Nc1ccc(-n2cnnn2)cc1)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009367459 555129710 /nfs/dbraw/zinc/12/97/10/555129710.db2.gz KDXACPLQELJXDL-UHFFFAOYSA-N -1 1 464.463 2.444 50 0 JEAAMM CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N-]S(=O)(=O)c1ccc(OC)cc1 ZINC000009441007 555211652 /nfs/dbraw/zinc/21/16/52/555211652.db2.gz CQESOFDLMDYGPI-UHFFFAOYSA-N -1 1 483.612 2.363 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009453406 555224775 /nfs/dbraw/zinc/22/47/75/555224775.db2.gz ILUFYXQHIHGYCH-NFQMXDRXSA-N -1 1 485.544 2.384 50 0 JEAAMM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)cc1 ZINC000013357669 555384663 /nfs/dbraw/zinc/38/46/63/555384663.db2.gz GCGWIPWBIMMCNU-UHFFFAOYSA-N -1 1 498.605 2.466 50 0 JEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(Sc3nc4c(c(=O)n(C)c(=O)n4C)n3C)cc2)cc1 ZINC000013365292 555388600 /nfs/dbraw/zinc/38/86/00/555388600.db2.gz WWYDOKHLLDEWNF-UHFFFAOYSA-N -1 1 471.564 2.231 50 0 JEAAMM O=C(NCCOc1ccccc1)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009671323 555390521 /nfs/dbraw/zinc/39/05/21/555390521.db2.gz DGUUCTARTLDUQY-UHFFFAOYSA-N -1 1 452.492 2.466 50 0 JEAAMM CCCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C1=O ZINC000013556165 555494041 /nfs/dbraw/zinc/49/40/41/555494041.db2.gz TXKSFZTUXWBIDO-OSPHWJPCSA-N -1 1 451.527 2.255 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCC(NS(C)(=O)=O)CC3)cc2)c1C ZINC000009853500 555555212 /nfs/dbraw/zinc/55/52/12/555555212.db2.gz WVECHYKDUNEQDK-UHFFFAOYSA-N -1 1 465.597 2.258 50 0 JEAAMM CSc1nc(C)c(CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)c(=O)[n-]1 ZINC000009995977 555589281 /nfs/dbraw/zinc/58/92/81/555589281.db2.gz OARGIMUKOMEXNI-UHFFFAOYSA-N -1 1 490.651 2.145 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000013930218 555648069 /nfs/dbraw/zinc/64/80/69/555648069.db2.gz XSCNSSQEWXWQQF-UHFFFAOYSA-N -1 1 487.003 2.128 50 0 JEAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(S(=O)(=O)N4CCCC4)c3)cc2o1 ZINC000014253012 555754864 /nfs/dbraw/zinc/75/48/64/555754864.db2.gz UAKPVNOWNDCHCX-UHFFFAOYSA-N -1 1 457.917 2.360 50 0 JEAAMM CSc1nncn1-c1cccc([N-]S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 ZINC000023103894 556008066 /nfs/dbraw/zinc/00/80/66/556008066.db2.gz ORWMEEOKNFVCQL-UHFFFAOYSA-N -1 1 453.571 2.040 50 0 JEAAMM CC(C)(CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCOCC1 ZINC000023881007 556097895 /nfs/dbraw/zinc/09/78/95/556097895.db2.gz UZYNUIGXTMEDSV-UHFFFAOYSA-N -1 1 489.594 2.489 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000017015400 556204280 /nfs/dbraw/zinc/20/42/80/556204280.db2.gz HKVMJHRWQHANKL-OSPHWJPCSA-N -1 1 451.527 2.029 50 0 JEAAMM CCc1cc2c(COC(=O)C3C(C(=O)OC)=C(C)NC(C)=C3C(=O)OC)cc(=O)oc2cc1[O-] ZINC000025540898 556219696 /nfs/dbraw/zinc/21/96/96/556219696.db2.gz GCFCTAPPSCJWJA-UHFFFAOYSA-N -1 1 471.462 2.218 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCN(CC(=O)NC(C)C)CC3)c2)cc1 ZINC000029026971 556345202 /nfs/dbraw/zinc/34/52/02/556345202.db2.gz AIIKYQUOINKGNJ-UHFFFAOYSA-N -1 1 488.610 2.169 50 0 JEAAMM CC(C)NC(=O)CN1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000029022132 556345237 /nfs/dbraw/zinc/34/52/37/556345237.db2.gz BQZQZGHGLUXTIE-UHFFFAOYSA-N -1 1 458.584 2.160 50 0 JEAAMM O=S(=O)([N-]c1ccc(Br)cc1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031772961 556403477 /nfs/dbraw/zinc/40/34/77/556403477.db2.gz KCMJDIZLTSMVBZ-INIZCTEOSA-N -1 1 494.410 2.211 50 0 JEAAMM CCOc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCC(OC)OC)c(=O)c3c2)cc1 ZINC000006296662 562937230 /nfs/dbraw/zinc/93/72/30/562937230.db2.gz AOVMBIKYJVVRNT-UHFFFAOYSA-N -1 1 489.550 2.101 50 0 JEAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCCc3ccccc3)[n-]c2=O)cc1 ZINC000064591997 569622210 /nfs/dbraw/zinc/62/22/10/569622210.db2.gz VAXMXCWMQJOKSQ-UHFFFAOYSA-N -1 1 459.549 2.475 50 0 JEAAMM COc1ccc(S(=O)(=O)c2cnc(SCC(=O)NCc3cccc(OC)c3)[n-]c2=O)cc1 ZINC000064592018 569622329 /nfs/dbraw/zinc/62/23/29/569622329.db2.gz MWNGLOIUZLPOBU-UHFFFAOYSA-N -1 1 475.548 2.441 50 0 JEAAMM CCCOC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3cc(OC)cc(OC)c3)cc2oc1=O ZINC000064818843 569635420 /nfs/dbraw/zinc/63/54/20/569635420.db2.gz YFBYECBJVRYIEP-UHFFFAOYSA-N -1 1 450.469 2.366 50 0 JEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCOCC2)c1 ZINC000064846537 569638778 /nfs/dbraw/zinc/63/87/78/569638778.db2.gz DSKGXGNRJSQLTB-UHFFFAOYSA-N -1 1 485.562 2.218 50 0 JEAAMM CC(C)C(=O)N1CC(C)(C)c2cc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)ccc21 ZINC000035512848 569698634 /nfs/dbraw/zinc/69/86/34/569698634.db2.gz VLNKQTZISRGXTE-UHFFFAOYSA-N -1 1 451.570 2.415 50 0 JEAAMM CCc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651816 569713410 /nfs/dbraw/zinc/71/34/10/569713410.db2.gz PSPHICNNFXKIKZ-UHFFFAOYSA-N -1 1 461.565 2.285 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456415 569798126 /nfs/dbraw/zinc/79/81/26/569798126.db2.gz XZNQLAZOTUDNFX-SFHVURJKSA-N -1 1 456.499 2.462 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456146 569798224 /nfs/dbraw/zinc/79/82/24/569798224.db2.gz OJDMAKFFQMHELC-QGZVFWFLSA-N -1 1 486.525 2.471 50 0 JEAAMM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3[O-])=NN2)cc(OC)c1OC ZINC000101762920 569803637 /nfs/dbraw/zinc/80/36/37/569803637.db2.gz KRSGPFUXKOMZIV-CQSZACIVSA-N -1 1 452.467 2.004 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(OC)cc1OC ZINC000101765125 569804325 /nfs/dbraw/zinc/80/43/25/569804325.db2.gz FJQGMWOVJJHUPP-LJQANCHMSA-N -1 1 478.505 2.395 50 0 JEAAMM CCOC(=O)c1c(C)oc2nc(COC(=O)c3sccc3[N-]S(C)(=O)=O)nc(N)c21 ZINC000040138925 569817626 /nfs/dbraw/zinc/81/76/26/569817626.db2.gz FQJXNKBMJQEFRE-UHFFFAOYSA-N -1 1 454.486 2.080 50 0 JEAAMM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])[N@H+]3CCCN(c4ncccn4)CC3)c2c1 ZINC000105689883 569853320 /nfs/dbraw/zinc/85/33/20/569853320.db2.gz CWNWRDILJGXDDA-OAQYLSRUSA-N -1 1 466.498 2.099 50 0 JEAAMM CCCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C1=O ZINC000229881639 570041834 /nfs/dbraw/zinc/04/18/34/570041834.db2.gz TXKSFZTUXWBIDO-BXKMTCNYSA-N -1 1 451.527 2.255 50 0 JEAAMM O=C(OCCN1C(=O)c2ccccc2S1(=O)=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000012804303 195140810 /nfs/dbraw/zinc/14/08/10/195140810.db2.gz LGQIXFHIVVWIAO-UHFFFAOYSA-N -1 1 486.527 2.489 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874601 195165371 /nfs/dbraw/zinc/16/53/71/195165371.db2.gz SLTZBMBLVKSUKF-DOGKRZLPSA-N -1 1 483.908 2.134 50 0 biogenic JEAAMM COCCNC(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020733161 195211406 /nfs/dbraw/zinc/21/14/06/195211406.db2.gz UXTTXRVFUSUJPU-RUZDIDTESA-N -1 1 480.565 2.253 50 0 JEAAMM Cc1cc(=O)c(C(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])nn1-c1ccccc1 ZINC000021006461 195266390 /nfs/dbraw/zinc/26/63/90/195266390.db2.gz JPWRYRXUSGHZTI-UHFFFAOYSA-N -1 1 454.508 2.283 50 0 JEAAMM COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c(N3C(=O)CCC3=O)c2)cc(C(=O)OC)c1 ZINC000009600698 518024354 /nfs/dbraw/zinc/02/43/54/518024354.db2.gz YDPNOELABRIRFC-UHFFFAOYSA-N -1 1 480.882 2.367 50 0 JEAAMM CCc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033281504 521771553 /nfs/dbraw/zinc/77/15/53/521771553.db2.gz OIQQNAZFPXRBMJ-UHFFFAOYSA-N -1 1 484.578 2.076 50 0 JEAAMM CN(Cc1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1 ZINC000008606863 523349530 /nfs/dbraw/zinc/34/95/30/523349530.db2.gz ILQPFMCXGDXMRQ-KRWDZBQOSA-N -1 1 455.536 2.258 50 0 JEAAMM COCCN(CCOC)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O ZINC000008606937 523714184 /nfs/dbraw/zinc/71/41/84/523714184.db2.gz GLYIXLDBJWEUOL-UHFFFAOYSA-N -1 1 491.541 2.227 50 0 JEAAMM COCCNC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)C1 ZINC000021706713 523912203 /nfs/dbraw/zinc/91/22/03/523912203.db2.gz CKNBILUPFJAJJC-LJQANCHMSA-N -1 1 459.568 2.411 50 0 JEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)c2)c1 ZINC000012508294 524195611 /nfs/dbraw/zinc/19/56/11/524195611.db2.gz JPHFSSBRPQQRCE-UHFFFAOYSA-N -1 1 470.595 2.141 50 0 JEAAMM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(Br)ccc3[O-])CC2)cc1OC ZINC000016498055 525035284 /nfs/dbraw/zinc/03/52/84/525035284.db2.gz XBXOEDASCOSWBF-UHFFFAOYSA-N -1 1 485.356 2.319 50 0 JEAAMM NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(C(=O)[O-])cc2[N-]S(=O)(=O)c2ccccc2)CC1 ZINC000033253897 526849390 /nfs/dbraw/zinc/84/93/90/526849390.db2.gz CAMPVVLWOPHHGI-UHFFFAOYSA-N -1 1 486.594 2.496 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000002229864 554104801 /nfs/dbraw/zinc/10/48/01/554104801.db2.gz YGSTTZBJTMHIQK-XITLKHQFSA-N -1 1 471.872 2.265 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000002617879 554242262 /nfs/dbraw/zinc/24/22/62/554242262.db2.gz IDUXLUWGRRISMW-UHFFFAOYSA-N -1 1 489.575 2.116 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000008789865 554682753 /nfs/dbraw/zinc/68/27/53/554682753.db2.gz WAOXBBSUUZMITJ-QYUDBREXSA-N -1 1 453.882 2.125 50 0 biogenic JEAAMM CCc1ccc2c(c1)[C@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790604 554684000 /nfs/dbraw/zinc/68/40/00/554684000.db2.gz FVWWFMQCZSVIQM-VABHDBBGSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM CCc1ccc2c(c1)[C@@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790605 554684038 /nfs/dbraw/zinc/68/40/38/554684038.db2.gz FVWWFMQCZSVIQM-QSAXNBNMSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM Cc1nc2ncnn2c(C)c1CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009116164 554903494 /nfs/dbraw/zinc/90/34/94/554903494.db2.gz AAQHFMDVWSNEBK-UHFFFAOYSA-N -1 1 494.533 2.494 50 0 JEAAMM CC(C)CN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009129360 554927293 /nfs/dbraw/zinc/92/72/93/554927293.db2.gz FIEFXDQBBCDLOV-FQRUVTKNSA-N -1 1 471.517 2.075 50 0 JEAAMM COc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000009183621 554956122 /nfs/dbraw/zinc/95/61/22/554956122.db2.gz ZWRZURRELJDCHA-UHFFFAOYSA-N -1 1 486.575 2.392 50 0 JEAAMM O=C(COC(=O)Cc1sc(N2CCCC2)nc1[O-])Nc1c(F)c(F)c(F)c(F)c1F ZINC000009315883 555091145 /nfs/dbraw/zinc/09/11/45/555091145.db2.gz JCRYLLPVEMPKIL-ZETCQYMHSA-N -1 1 451.373 2.348 50 0 JEAAMM O=C(CCC(=O)N1CCOCC1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009413589 555180340 /nfs/dbraw/zinc/18/03/40/555180340.db2.gz CJTNALHGHUMHGB-UHFFFAOYSA-N -1 1 489.550 2.226 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009453418 555224794 /nfs/dbraw/zinc/22/47/94/555224794.db2.gz ILUFYXQHIHGYCH-CCLHPLFOSA-N -1 1 485.544 2.384 50 0 JEAAMM COC(=O)c1sc(S(=O)(=O)N[C@@H](CC(=O)[O-])c2ccc(C)cc2)c(C(=O)OC)c1C ZINC000009467712 555245485 /nfs/dbraw/zinc/24/54/85/555245485.db2.gz GWBJQTLZRPSAQV-ZDUSSCGKSA-N -1 1 455.510 2.432 50 0 JEAAMM CCc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c1 ZINC000013357768 555385010 /nfs/dbraw/zinc/38/50/10/555385010.db2.gz ZGBXIQUTJCKEMB-UHFFFAOYSA-N -1 1 498.605 2.466 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)cc1 ZINC000009672022 555392921 /nfs/dbraw/zinc/39/29/21/555392921.db2.gz ROPQOVCDCDEGNE-UHFFFAOYSA-N -1 1 485.591 2.444 50 0 JEAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OC[C@@H](C(=O)N1CCOCC1)O2 ZINC000009683788 555412447 /nfs/dbraw/zinc/41/24/47/555412447.db2.gz NAVFFRBSKRZVKY-IBGZPJMESA-N -1 1 452.916 2.448 50 0 JEAAMM O=C(NCCCN1CCCC1=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009798847 555515424 /nfs/dbraw/zinc/51/54/24/555515424.db2.gz GJEISVSJYPCCKP-UHFFFAOYSA-N -1 1 473.551 2.391 50 0 JEAAMM CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)c1 ZINC000013687550 555580882 /nfs/dbraw/zinc/58/08/82/555580882.db2.gz QKKXPNISQJCRCZ-UHFFFAOYSA-N -1 1 451.526 2.148 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@@H]32)C1=O ZINC000013816674 555629369 /nfs/dbraw/zinc/62/93/69/555629369.db2.gz XFLORLGRGBRUDU-OSPHWJPCSA-N -1 1 451.527 2.173 50 0 JEAAMM Cc1nc2nc(C(F)(F)F)nn2c(C)c1CC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000014166911 555719298 /nfs/dbraw/zinc/71/92/98/555719298.db2.gz YITITEPAPJGUFV-UHFFFAOYSA-N -1 1 498.487 2.431 50 0 JEAAMM CCCNS(=O)(=O)c1cccc(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2[O-])c1 ZINC000014236579 555739331 /nfs/dbraw/zinc/73/93/31/555739331.db2.gz GTBAJQOWHYJQSL-UHFFFAOYSA-N -1 1 469.585 2.363 50 0 JEAAMM CC(C)Oc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1 ZINC000014247393 555750962 /nfs/dbraw/zinc/75/09/62/555750962.db2.gz RMCSZVBSIYDOHO-UHFFFAOYSA-N -1 1 461.540 2.332 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(NC(=O)c2ccco2)cc1 ZINC000011217210 555767226 /nfs/dbraw/zinc/76/72/26/555767226.db2.gz LRMWFOJONBRNCH-UHFFFAOYSA-N -1 1 451.483 2.332 50 0 JEAAMM Cc1cc(NC(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)no1 ZINC000022196369 555883904 /nfs/dbraw/zinc/88/39/04/555883904.db2.gz MJMCZKNBOMVECG-GFCCVEGCSA-N -1 1 485.478 2.137 50 0 JEAAMM CC(=O)Nc1ccc(NC(=O)CSc2nc(N)c(NC(=O)c3ccccc3F)c(=O)[n-]2)cc1 ZINC000012033128 555887644 /nfs/dbraw/zinc/88/76/44/555887644.db2.gz NPGQONHHVJNPCM-UHFFFAOYSA-N -1 1 470.486 2.433 50 0 JEAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1S(=O)(=O)N(C)C ZINC000023015711 556000094 /nfs/dbraw/zinc/00/00/94/556000094.db2.gz IHAGHMYYEPDCHC-UHFFFAOYSA-N -1 1 452.510 2.243 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccccc1C(=O)NCc1ccco1 ZINC000023190802 556030101 /nfs/dbraw/zinc/03/01/01/556030101.db2.gz XOKSTQMNWVSGAA-UHFFFAOYSA-N -1 1 465.510 2.009 50 0 JEAAMM O=C(CN1CSCC1=O)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000012560988 556053666 /nfs/dbraw/zinc/05/36/66/556053666.db2.gz HBVWDWFJYBOQHE-UHFFFAOYSA-N -1 1 463.537 2.120 50 0 JEAAMM CC(C)Oc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031772988 556403407 /nfs/dbraw/zinc/40/34/07/556403407.db2.gz XFAXWHJTLVKMQS-IBGZPJMESA-N -1 1 473.594 2.235 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl ZINC000031772954 556403436 /nfs/dbraw/zinc/40/34/36/556403436.db2.gz IHRILGXLKIAQFT-HNNXBMFYSA-N -1 1 479.985 2.110 50 0 JEAAMM CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)C1 ZINC000064843627 569638132 /nfs/dbraw/zinc/63/81/32/569638132.db2.gz XYYHWCDFKGEFOI-CQSZACIVSA-N -1 1 463.512 2.369 50 0 JEAAMM CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)C1 ZINC000064843625 569638140 /nfs/dbraw/zinc/63/81/40/569638140.db2.gz OGPNGLGUDGOXDX-ZDUSSCGKSA-N -1 1 451.476 2.499 50 0 JEAAMM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1 ZINC000085651722 569713505 /nfs/dbraw/zinc/71/35/05/569713505.db2.gz DGHUYVMHNQWOIZ-UHFFFAOYSA-N -1 1 461.565 2.285 50 0 JEAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(F)c(F)c3)ccc21)N1CCOCC1 ZINC000095544322 569726792 /nfs/dbraw/zinc/72/67/92/569726792.db2.gz CHNBSEQQRKKTSF-UHFFFAOYSA-N -1 1 483.518 2.391 50 0 JEAAMM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)c1 ZINC000036442630 569775838 /nfs/dbraw/zinc/77/58/38/569775838.db2.gz OVKOCRQKYIZJOP-UHFFFAOYSA-N -1 1 470.595 2.141 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456156 569798284 /nfs/dbraw/zinc/79/82/84/569798284.db2.gz UUWRFQKVEUKXIC-SFHVURJKSA-N -1 1 494.504 2.014 50 0 JEAAMM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)cc(OC)c1OC ZINC000101762646 569803613 /nfs/dbraw/zinc/80/36/13/569803613.db2.gz LLLOGHDPVYHGAO-AWEZNQCLSA-N -1 1 472.885 2.349 50 0 JEAAMM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3[O-])=NN2)cc(OC)c1OC ZINC000101762913 569803619 /nfs/dbraw/zinc/80/36/19/569803619.db2.gz KRSGPFUXKOMZIV-AWEZNQCLSA-N -1 1 452.467 2.004 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O ZINC000101763159 569803799 /nfs/dbraw/zinc/80/37/99/569803799.db2.gz UUMRTDWRZJMUNN-CYBMUJFWSA-N -1 1 458.858 2.046 50 0 JEAAMM O=C(c1ccco1)N1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)c2)CC1 ZINC000009912434 195022098 /nfs/dbraw/zinc/02/20/98/195022098.db2.gz ZXRNXUXGIIRSEI-UHFFFAOYSA-N -1 1 483.502 2.407 50 0 JEAAMM COc1cccc(NC(=O)COc2ccc(C(=O)OCC(=O)[N-]C(=O)c3ccco3)cc2)c1 ZINC000012721810 195097404 /nfs/dbraw/zinc/09/74/04/195097404.db2.gz RRIIAQPXSGTCCK-UHFFFAOYSA-N -1 1 452.419 2.419 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874593 195165494 /nfs/dbraw/zinc/16/54/94/195165494.db2.gz SLTZBMBLVKSUKF-BKJGLDIHSA-N -1 1 483.908 2.134 50 0 biogenic JEAAMM O=C([O-])[C@@H](c1c[nH]c2ccc(OCc3ccccc3)cc21)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020713696 195205528 /nfs/dbraw/zinc/20/55/28/195205528.db2.gz OVDADDJUJFUDBM-AREMUKBSSA-N -1 1 492.576 2.349 50 0 JEAAMM CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000025052719 520041724 /nfs/dbraw/zinc/04/17/24/520041724.db2.gz FMXVMDBBRFLINC-QFBILLFUSA-N -1 1 494.591 2.068 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(C)cc1)CN(C(=O)c1csnn1)CC2 ZINC000014997529 521791767 /nfs/dbraw/zinc/79/17/67/521791767.db2.gz QZZWGIYCLCPMLC-UHFFFAOYSA-N -1 1 492.604 2.372 50 0 JEAAMM COc1ccc(-c2nc3cc(=O)[n-]n3c(SCC(=O)NCc3nc4ccccc4[nH]3)n2)cc1 ZINC000021537444 523227256 /nfs/dbraw/zinc/22/72/56/523227256.db2.gz JAEPCLHJJSCNPW-UHFFFAOYSA-N -1 1 461.507 2.378 50 0 JEAAMM COC(=O)NCCc1cc(OC)c(OC)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000012418178 523453594 /nfs/dbraw/zinc/45/35/94/523453594.db2.gz UFPOEMRMFCXVFH-UHFFFAOYSA-N -1 1 463.512 2.288 50 0 JEAAMM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711343 525779799 /nfs/dbraw/zinc/77/97/99/525779799.db2.gz ZSJFATPACCHPNT-UHFFFAOYSA-N -1 1 490.969 2.085 50 0 JEAAMM C[C@@H]1OC(C)(C)O[C@H]1[C@H]1CNc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000001008982 553899527 /nfs/dbraw/zinc/89/95/27/553899527.db2.gz FJTPXNZVTDBLEX-JGGQBBKZSA-N -1 1 470.530 2.130 50 0 JEAAMM COc1cc2c(cc1OC)[C@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1[O-])NCC2 ZINC000002129723 554059497 /nfs/dbraw/zinc/05/94/97/554059497.db2.gz ZWLPLTVHVCFZHQ-GOSISDBHSA-N -1 1 474.311 2.246 50 0 biogenic JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130891 554060283 /nfs/dbraw/zinc/06/02/83/554060283.db2.gz WJKVOLAHPVLOCG-VLMJQKPGSA-N -1 1 477.517 2.097 50 0 biogenic JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132248 554060577 /nfs/dbraw/zinc/06/05/77/554060577.db2.gz XCSBOTNCFSCJRX-NRGSMNHXSA-N -1 1 497.935 2.442 50 0 biogenic JEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1[O-] ZINC000002294203 554137214 /nfs/dbraw/zinc/13/72/14/554137214.db2.gz FUKBHSSVWGUXPQ-HNNXBMFYSA-N -1 1 475.251 2.271 50 0 JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790211 554683296 /nfs/dbraw/zinc/68/32/96/554683296.db2.gz PFCVEHICCXMSED-WKVINZIJSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000008790782 554684013 /nfs/dbraw/zinc/68/40/13/554684013.db2.gz XBLIIVRKXYZZPP-SYSFZUQMSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM CC(C)CN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009129361 554927370 /nfs/dbraw/zinc/92/73/70/554927370.db2.gz FIEFXDQBBCDLOV-IBVKSMDESA-N -1 1 471.517 2.075 50 0 JEAAMM CCOC(=O)C1C(COC(=O)c2ccccc2[N-]S(C)(=O)=O)=NC(=O)N[C@@H]1c1ccccc1 ZINC000009217290 554985828 /nfs/dbraw/zinc/98/58/28/554985828.db2.gz RXFJMNKIHPBXTR-LJQANCHMSA-N -1 1 473.507 2.086 50 0 JEAAMM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1Cc1ccccc1 ZINC000009319034 555093701 /nfs/dbraw/zinc/09/37/01/555093701.db2.gz UPCWTKFZPOUPRG-NIYFSFCBSA-N -1 1 471.517 2.469 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21 ZINC000009347918 555114056 /nfs/dbraw/zinc/11/40/56/555114056.db2.gz PPSPCRFSBHAVLC-PBWVOLNLSA-N -1 1 457.845 2.269 50 0 JEAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000009378610 555140390 /nfs/dbraw/zinc/14/03/90/555140390.db2.gz ZLERGIGOMFDTBH-UHFFFAOYSA-N -1 1 477.539 2.246 50 0 JEAAMM C[C@@H](OC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)N1CCCC1 ZINC000009468179 555247202 /nfs/dbraw/zinc/24/72/02/555247202.db2.gz FDDUDKLTIKHUEM-OAHLLOKOSA-N -1 1 460.508 2.426 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000009488468 555263628 /nfs/dbraw/zinc/26/36/28/555263628.db2.gz IFPSCLKSZIJMIC-YQYRJILISA-N -1 1 471.872 2.265 50 0 JEAAMM Nc1nc(SCC(=O)NCc2ccc(F)cc2)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1 ZINC000009518203 555312536 /nfs/dbraw/zinc/31/25/36/555312536.db2.gz RCMGMLFCQHBHOC-UHFFFAOYSA-N -1 1 463.441 2.430 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1 ZINC000013193038 555369192 /nfs/dbraw/zinc/36/91/92/555369192.db2.gz JFVZZDWDGWNNBJ-UHFFFAOYSA-N -1 1 467.975 2.490 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(F)c3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357681 555384622 /nfs/dbraw/zinc/38/46/22/555384622.db2.gz AOEBTGDKQBSFDV-UHFFFAOYSA-N -1 1 488.541 2.043 50 0 JEAAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1cc(S(=O)(=O)N2CCOCC2)ccc1F ZINC000009670491 555387191 /nfs/dbraw/zinc/38/71/91/555387191.db2.gz RHXIMIKIXSYIAA-UHFFFAOYSA-N -1 1 463.439 2.016 50 0 JEAAMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C1CCC(CNC(=O)[C@H]2Cc3ccccc3CN2)CC1 ZINC000013549615 555491032 /nfs/dbraw/zinc/49/10/32/555491032.db2.gz JCCHNSQJGGOCAS-KBTIEJEYSA-N -1 1 463.578 2.436 50 0 JEAAMM O=C([O-])[C@H](Cc1ccccc1)NC(=O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 ZINC000013549612 555491086 /nfs/dbraw/zinc/49/10/86/555491086.db2.gz JCCHNSQJGGOCAS-WVYIWEFDSA-N -1 1 463.578 2.436 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2C)c(OC)c1 ZINC000013724474 555599750 /nfs/dbraw/zinc/59/97/50/555599750.db2.gz CRBWICSIIXIGFV-CYBMUJFWSA-N -1 1 454.526 2.126 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N(CC(C)C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)n1 ZINC000011443430 555780750 /nfs/dbraw/zinc/78/07/50/555780750.db2.gz XYXGYLHGCCJNEV-UHFFFAOYSA-N -1 1 498.609 2.397 50 0 JEAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(-n2cnnn2)cc1 ZINC000012532563 556003364 /nfs/dbraw/zinc/00/33/64/556003364.db2.gz WCGOWFCHCQVOIN-UHFFFAOYSA-N -1 1 478.490 2.487 50 0 JEAAMM O=C(CSc1nc(CC(=O)NCc2cccs2)cc(=O)[n-]1)NCc1ccc2c(c1)OCO2 ZINC000023145296 556023247 /nfs/dbraw/zinc/02/32/47/556023247.db2.gz ACSNLBIMBDXJAZ-UHFFFAOYSA-N -1 1 472.548 2.240 50 0 JEAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2)cc1 ZINC000017126798 556220899 /nfs/dbraw/zinc/22/08/99/556220899.db2.gz LUAYYDRDNXDJAP-UHFFFAOYSA-N -1 1 477.539 2.246 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000018039704 556278987 /nfs/dbraw/zinc/27/89/87/556278987.db2.gz TYCOFIBCWZLBHZ-HNNXBMFYSA-N -1 1 454.483 2.391 50 0 JEAAMM C[C@H]1OC(C)(C)O[C@@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000013133214 556359618 /nfs/dbraw/zinc/35/96/18/556359618.db2.gz FJTPXNZVTDBLEX-INWMFGNUSA-N -1 1 470.530 2.130 50 0 JEAAMM C[C@H]1OC(C)(C)O[C@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000013133216 556359630 /nfs/dbraw/zinc/35/96/30/556359630.db2.gz FJTPXNZVTDBLEX-IVMMDQJWSA-N -1 1 470.530 2.130 50 0 JEAAMM O=S(=O)([N-]c1ccc(Br)cc1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031772958 556403524 /nfs/dbraw/zinc/40/35/24/556403524.db2.gz KCMJDIZLTSMVBZ-MRXNPFEDSA-N -1 1 494.410 2.211 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000032906675 556531497 /nfs/dbraw/zinc/53/14/97/556531497.db2.gz NJEZQEIDKMPUGI-UHFFFAOYSA-N -1 1 472.610 2.374 50 0 JEAAMM COCCOCC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1C ZINC000032915861 556539612 /nfs/dbraw/zinc/53/96/12/556539612.db2.gz YLGFBSRMKQPSDG-UHFFFAOYSA-N -1 1 465.528 2.364 50 0 JEAAMM O=C(c1cnc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1O)N1CCc2ccccc21 ZINC000006296532 569588729 /nfs/dbraw/zinc/58/87/29/569588729.db2.gz DWZQYLZUJPZWBR-UHFFFAOYSA-N -1 1 495.557 2.259 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)cc1OC ZINC000065318990 569673403 /nfs/dbraw/zinc/67/34/03/569673403.db2.gz DDBURIYJJUJNRK-UHFFFAOYSA-N -1 1 488.522 2.335 50 0 JEAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC(=O)N1CCOCC1 ZINC000085651721 569713397 /nfs/dbraw/zinc/71/33/97/569713397.db2.gz VSFYTPAOSCLIGM-UHFFFAOYSA-N -1 1 461.565 2.285 50 0 JEAAMM O=C(Cn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc21)N1CCOCC1 ZINC000085651704 569713427 /nfs/dbraw/zinc/71/34/27/569713427.db2.gz GESYBMVEKVGNAK-UHFFFAOYSA-N -1 1 467.956 2.376 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1Cl ZINC000085651841 569713483 /nfs/dbraw/zinc/71/34/83/569713483.db2.gz RJUJLLKOTUWZCY-UHFFFAOYSA-N -1 1 497.982 2.385 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095841932 569728935 /nfs/dbraw/zinc/72/89/35/569728935.db2.gz OYOPGKVQFLCJDN-UHFFFAOYSA-N -1 1 461.565 2.421 50 0 JEAAMM COc1ccc2nc(Nc3nc(-c4cnc(N5CCOCC5)nc4C)cc(=O)[n-]3)nc(C)c2c1 ZINC000036235559 569757627 /nfs/dbraw/zinc/75/76/27/569757627.db2.gz IPZWYGCTZTURFN-UHFFFAOYSA-N -1 1 460.498 2.376 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455899 569797898 /nfs/dbraw/zinc/79/78/98/569797898.db2.gz FHPQEOQJSLSXHY-GOSISDBHSA-N -1 1 462.462 2.275 50 0 JEAAMM COc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)c(OC)c1OC ZINC000101762660 569803673 /nfs/dbraw/zinc/80/36/73/569803673.db2.gz RSFSVQDCOBHXDK-CQSZACIVSA-N -1 1 472.885 2.349 50 0 JEAAMM COCCN1C(=O)C(=C(C)Nc2ccccc2S(=O)(=O)N(C)C2CCCCC2)C(=O)[N-]C1=S ZINC000105210024 569852749 /nfs/dbraw/zinc/85/27/49/569852749.db2.gz QOLNBRLLHGAZHZ-XDJHFCHBSA-N -1 1 494.639 2.215 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1Br ZINC000001186446 194064732 /nfs/dbraw/zinc/06/47/32/194064732.db2.gz JWDUACFHANDFNR-UHFFFAOYSA-N -1 1 491.385 2.279 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccn2)CC1 ZINC000003361552 194300647 /nfs/dbraw/zinc/30/06/47/194300647.db2.gz GJUZEPDVPURTJO-UHFFFAOYSA-N -1 1 478.534 2.014 50 0 JEAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)NN1C(=O)NC2(CCCCC2)C1=O ZINC000012747695 195103387 /nfs/dbraw/zinc/10/33/87/195103387.db2.gz WLUVIHGWKHTCGO-UHFFFAOYSA-N -1 1 474.514 2.455 50 0 JEAAMM O=C(CCc1nc(-c2ccsc2)no1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000012847361 195152948 /nfs/dbraw/zinc/15/29/48/195152948.db2.gz JZVHUKJJTYARGU-UHFFFAOYSA-N -1 1 464.525 2.096 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 ZINC000021448391 195301476 /nfs/dbraw/zinc/30/14/76/195301476.db2.gz IJKBRUJICWCPRX-UHFFFAOYSA-N -1 1 469.523 2.338 50 0 JEAAMM CCOC(=O)c1ccc(NC(=O)[C@@H](CC(=O)[O-])NCCNc2ccc(S(=O)(=O)CC)cc2)cc1 ZINC000014943721 521506478 /nfs/dbraw/zinc/50/64/78/521506478.db2.gz KJPZMGNZVWTIPD-HXUWFJFHSA-N -1 1 491.566 2.140 50 0 JEAAMM COCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1=O ZINC000009833771 523362517 /nfs/dbraw/zinc/36/25/17/523362517.db2.gz RQTSMNWMFFNDDB-UHFFFAOYSA-N -1 1 451.451 2.373 50 0 JEAAMM COCCNC(=O)[C@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)C1 ZINC000021710384 523919542 /nfs/dbraw/zinc/91/95/42/523919542.db2.gz WCCPNOBYBGNNMQ-IBGZPJMESA-N -1 1 459.568 2.411 50 0 JEAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCC1)c(=O)n2C ZINC000021711277 524900843 /nfs/dbraw/zinc/90/08/43/524900843.db2.gz JVMOZMBYTIXHOJ-UHFFFAOYSA-N -1 1 490.969 2.085 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCCC2)c(=O)n3C)cc1 ZINC000033281560 525304654 /nfs/dbraw/zinc/30/46/54/525304654.db2.gz ADSDMBAEVQVEAA-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CCC3)cc2)c1 ZINC000033277531 526244444 /nfs/dbraw/zinc/24/44/44/526244444.db2.gz HAWWFUFSZVCTGQ-UHFFFAOYSA-N -1 1 473.595 2.366 50 0 JEAAMM O=C(CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[n-]n21)N1CCc2ccccc2C1 ZINC000021537512 527051280 /nfs/dbraw/zinc/05/12/80/527051280.db2.gz ISNOOICXMCOCPN-UHFFFAOYSA-N -1 1 461.503 2.490 50 0 JEAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)cc1 ZINC000021873311 527309958 /nfs/dbraw/zinc/30/99/58/527309958.db2.gz NNPXLQXEBUQDOZ-UHFFFAOYSA-N -1 1 459.549 2.107 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000002033590 554009809 /nfs/dbraw/zinc/00/98/09/554009809.db2.gz SEBFKMXJBCUCAI-ZBCONREDSA-N -1 1 482.441 2.363 50 0 in-man JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000003316582 554449678 /nfs/dbraw/zinc/44/96/78/554449678.db2.gz KFGBTVPTSIRGIK-UHFFFAOYSA-N -1 1 461.521 2.396 50 0 JEAAMM Cc1cc(Cl)cc2c1NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008789954 554682766 /nfs/dbraw/zinc/68/27/66/554682766.db2.gz CYUKBVOPAXCBNU-UJAPCULTSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000008790769 554684045 /nfs/dbraw/zinc/68/40/45/554684045.db2.gz PNCPJPIDFFSVIQ-ZHNFZGJGSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1ccc(F)cc1 ZINC000009057872 554876903 /nfs/dbraw/zinc/87/69/03/554876903.db2.gz UJKBMQIYSLHZIA-KRWDZBQOSA-N -1 1 499.586 2.238 50 0 JEAAMM Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2NC[C@@H]2CCCO2)cc1 ZINC000009057870 554876919 /nfs/dbraw/zinc/87/69/19/554876919.db2.gz VUIMJEWWNNPEKR-SFHVURJKSA-N -1 1 495.623 2.408 50 0 JEAAMM NC(=O)c1cc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)cc(C(N)=O)c1 ZINC000009120261 554912822 /nfs/dbraw/zinc/91/28/22/554912822.db2.gz CZJVANHCIBXWHC-UHFFFAOYSA-N -1 1 474.445 2.216 50 0 JEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)NCCCN2CCCC2=O)cc1 ZINC000009316840 555091946 /nfs/dbraw/zinc/09/19/46/555091946.db2.gz BZVDPNCNOSJQDO-IBGZPJMESA-N -1 1 485.610 2.241 50 0 JEAAMM NC(=O)[C@@H](NC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)c1ccccc1 ZINC000009516547 555308496 /nfs/dbraw/zinc/30/84/96/555308496.db2.gz UUBFWDLPPTZUNJ-CTNGQTDRSA-N -1 1 493.589 2.456 50 0 JEAAMM CCSc1nnc(NC(=O)CSc2nc(N)c(NC(=O)c3ccc(F)cc3)c(=O)[n-]2)s1 ZINC000009518069 555311985 /nfs/dbraw/zinc/31/19/85/555311985.db2.gz FKRQVYMRFZWAPP-UHFFFAOYSA-N -1 1 481.560 2.438 50 0 JEAAMM O=C(COC(=O)CNC(=O)C12CC3CC(CC(C3)C1)C2)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000009662377 555368177 /nfs/dbraw/zinc/36/81/77/555368177.db2.gz KUOIIGRVOLLFLF-UHFFFAOYSA-N -1 1 464.465 2.420 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)Nc3nnc(C4=COCCO4)o3)cc2)cc1 ZINC000009715007 555446193 /nfs/dbraw/zinc/44/61/93/555446193.db2.gz QDIRVHQKFPQOGU-UHFFFAOYSA-N -1 1 458.452 2.477 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@@H]32)C1=O ZINC000013816678 555629353 /nfs/dbraw/zinc/62/93/53/555629353.db2.gz XFLORLGRGBRUDU-MZNJEOGPSA-N -1 1 451.527 2.173 50 0 JEAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc4c(c3)CCCC4)c(N3CCOCC3)cc2n(C)c1=O ZINC000020178539 555684067 /nfs/dbraw/zinc/68/40/67/555684067.db2.gz KFTKFXGCCHDYMJ-UHFFFAOYSA-N -1 1 456.568 2.393 50 0 JEAAMM CCn1c(C)nc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(=O)NC[C@H]3COCCO3)c21 ZINC000011790082 555825652 /nfs/dbraw/zinc/82/56/52/555825652.db2.gz BCPASTBOZWPIMI-KRWDZBQOSA-N -1 1 458.540 2.311 50 0 JEAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)cc3)c(N3CCOCC3)cc2n(C)c(=O)c1=O ZINC000015733664 555978995 /nfs/dbraw/zinc/97/89/95/555978995.db2.gz SVQFHCDFOWOGHP-UHFFFAOYSA-N -1 1 486.594 2.172 50 0 JEAAMM Cc1nnc(COC(=O)C[N-]S(=O)(=O)c2c(Cl)cc(Br)cc2Cl)o1 ZINC000023486432 556075359 /nfs/dbraw/zinc/07/53/59/556075359.db2.gz GYGRGURGUSWIDP-UHFFFAOYSA-N -1 1 459.105 2.469 50 0 JEAAMM Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(=O)[nH]1 ZINC000023718216 556085326 /nfs/dbraw/zinc/08/53/26/556085326.db2.gz CPCILMSNKZHSGH-LJQANCHMSA-N -1 1 481.578 2.344 50 0 JEAAMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000025995973 556239941 /nfs/dbraw/zinc/23/99/41/556239941.db2.gz SEBFKMXJBCUCAI-MNPDLOSFSA-N -1 1 482.441 2.363 50 0 biogenic,in-vitro JEAAMM CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 ZINC000013075584 556277078 /nfs/dbraw/zinc/27/70/78/556277078.db2.gz IVCRMBNIQLWFEC-ZWKOTPCHSA-N -1 1 489.594 2.250 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c([C@H]2c3ccccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000018039706 556279086 /nfs/dbraw/zinc/27/90/86/556279086.db2.gz TYCOFIBCWZLBHZ-OAHLLOKOSA-N -1 1 454.483 2.391 50 0 JEAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn43)c2)s1 ZINC000018124030 556291120 /nfs/dbraw/zinc/29/11/20/556291120.db2.gz UCZDAHLDTMGAHX-QGZVFWFLSA-N -1 1 479.566 2.328 50 0 JEAAMM O=S(=O)([N-]c1cccc(Br)c1)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1 ZINC000031773041 556403738 /nfs/dbraw/zinc/40/37/38/556403738.db2.gz ZXXDMZZZHHXTEI-INIZCTEOSA-N -1 1 494.410 2.211 50 0 JEAAMM COc1cc([N-]S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)ccc1NC(=O)c1cccnc1 ZINC000032597020 556449509 /nfs/dbraw/zinc/44/95/09/556449509.db2.gz NPFHHWDDFMGYBP-UHFFFAOYSA-N -1 1 454.464 2.474 50 0 JEAAMM C[C@@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)ccc2S1 ZINC000032944035 556556424 /nfs/dbraw/zinc/55/64/24/556556424.db2.gz DHPBWYJGYFLNKF-GFCCVEGCSA-N -1 1 467.594 2.372 50 0 JEAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)cc1 ZINC000065319057 569673628 /nfs/dbraw/zinc/67/36/28/569673628.db2.gz LBAJYJJFQBGVBQ-UHFFFAOYSA-N -1 1 486.506 2.105 50 0 JEAAMM CS(=O)(=O)Nc1ccccc1NC(=O)c1cccc([N-]S(=O)(=O)c2ccc3n[nH]nc3c2)c1 ZINC000078733141 569706634 /nfs/dbraw/zinc/70/66/34/569706634.db2.gz ZAWFWHPLMUPERI-UHFFFAOYSA-N -1 1 486.535 2.383 50 0 JEAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1 ZINC000085651753 569713478 /nfs/dbraw/zinc/71/34/78/569713478.db2.gz VFFJVXSKKDRIDP-UHFFFAOYSA-N -1 1 477.564 2.121 50 0 JEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1[O-] ZINC000097514680 569745344 /nfs/dbraw/zinc/74/53/44/569745344.db2.gz UDZNVZBWGOCOKO-OAQYLSRUSA-N -1 1 450.470 2.349 50 0 biogenic JEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])[nH]c(=O)n(CCc2ccc(F)cc2)c1=O ZINC000097514680 569745345 /nfs/dbraw/zinc/74/53/45/569745345.db2.gz UDZNVZBWGOCOKO-OAQYLSRUSA-N -1 1 450.470 2.349 50 0 biogenic JEAAMM CCOC(=O)C1CCN(C(=O)c2cnc(N3CCN(c4ccccc4Cl)CC3)[n-]c2=O)CC1 ZINC000036314096 569761819 /nfs/dbraw/zinc/76/18/19/569761819.db2.gz KFPFTSKQXYGLCM-UHFFFAOYSA-N -1 1 473.961 2.165 50 0 JEAAMM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(CC(=O)N2CCCC2)CC1 ZINC000036359754 569772343 /nfs/dbraw/zinc/77/23/43/569772343.db2.gz NPEGUQOJJWAMTO-QFIPXVFZSA-N -1 1 455.559 2.128 50 0 JEAAMM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2)cc(OC)c1OC ZINC000101762980 569803803 /nfs/dbraw/zinc/80/38/03/569803803.db2.gz LQXZYOXAUUQRBB-MRXNPFEDSA-N -1 1 466.494 2.313 50 0 JEAAMM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2)cc(OC)c1OC ZINC000101762976 569803991 /nfs/dbraw/zinc/80/39/91/569803991.db2.gz LQXZYOXAUUQRBB-INIZCTEOSA-N -1 1 466.494 2.313 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765184 569804295 /nfs/dbraw/zinc/80/42/95/569804295.db2.gz RNYIOOVGHVIZPJ-KRWDZBQOSA-N -1 1 462.462 2.107 50 0 JEAAMM O=C(NCCN1CCOCC1)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000049421230 569846897 /nfs/dbraw/zinc/84/68/97/569846897.db2.gz YZLQZVIMANSHQO-SFHVURJKSA-N -1 1 467.595 2.316 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000005339606 574412507 /nfs/dbraw/zinc/41/25/07/574412507.db2.gz SEBFKMXJBCUCAI-GATIMQMVSA-N -1 1 482.441 2.363 50 0 aggregator,endogenous,in-man JEAAMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000001757652 194134759 /nfs/dbraw/zinc/13/47/59/194134759.db2.gz SEBFKMXJBCUCAI-KMRPREKFSA-N -1 1 482.441 2.363 50 0 in-man JEAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)NCc1ccco1 ZINC000003289557 194266355 /nfs/dbraw/zinc/26/63/55/194266355.db2.gz CKOGPMIECZQBAZ-UHFFFAOYSA-N -1 1 472.475 2.325 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)n1 ZINC000012750713 195105418 /nfs/dbraw/zinc/10/54/18/195105418.db2.gz JPZBUIUWHAMIFF-UHFFFAOYSA-N -1 1 464.613 2.377 50 0 JEAAMM Cc1cc(C)n(-c2ccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 ZINC000012775115 195120071 /nfs/dbraw/zinc/12/00/71/195120071.db2.gz TYKHCKJEDOELGU-UHFFFAOYSA-N -1 1 476.580 2.311 50 0 JEAAMM Cc1c(CC(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)c(=O)oc2cc(O)cc([O-])c12 ZINC000020647323 195195262 /nfs/dbraw/zinc/19/52/62/195195262.db2.gz NJVHGQSBWIANHJ-UHFFFAOYSA-N -1 1 452.463 2.128 50 0 JEAAMM CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2[O-])c1 ZINC000021329567 195294489 /nfs/dbraw/zinc/29/44/89/195294489.db2.gz AKLMWVHZJNJGGC-PBHICJAKSA-N -1 1 462.572 2.427 50 0 JEAAMM COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000021712794 195319893 /nfs/dbraw/zinc/31/98/93/195319893.db2.gz MYDYFOZLIJDTQM-HXUWFJFHSA-N -1 1 459.568 2.471 50 0 JEAAMM COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000021712771 195320066 /nfs/dbraw/zinc/32/00/66/195320066.db2.gz OKUASLZVMXBGKH-HXUWFJFHSA-N -1 1 459.568 2.471 50 0 JEAAMM CCCCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000004391466 520090927 /nfs/dbraw/zinc/09/09/27/520090927.db2.gz QYMLWBZOSAPDDU-UHFFFAOYSA-N -1 1 477.583 2.366 50 0 JEAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281425 521910656 /nfs/dbraw/zinc/91/06/56/521910656.db2.gz VYBRHWUQCGRYCV-UHFFFAOYSA-N -1 1 484.578 2.076 50 0 JEAAMM COCCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000021713022 523360708 /nfs/dbraw/zinc/36/07/08/523360708.db2.gz HLESTXAZEUYSFC-HXUWFJFHSA-N -1 1 463.531 2.384 50 0 JEAAMM CN(C(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)C1CCCCC1 ZINC000006181054 523916362 /nfs/dbraw/zinc/91/63/62/523916362.db2.gz VPOFWZCZNGXDBN-UHFFFAOYSA-N -1 1 489.594 2.460 50 0 JEAAMM COc1ccc(CCn2c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c(=O)[nH]c2=O)cc1OC ZINC000020412271 523984999 /nfs/dbraw/zinc/98/49/99/523984999.db2.gz VGQGFSRKOZSTLS-JOCHJYFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@H]3NCCc4c5ccccc5[nH]c43)c2=O)cc1OC ZINC000020412271 523985003 /nfs/dbraw/zinc/98/50/03/523985003.db2.gz VGQGFSRKOZSTLS-JOCHJYFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)c(C)c1 ZINC000021711367 524308021 /nfs/dbraw/zinc/30/80/21/524308021.db2.gz VBMBFAXJEGVQEA-UHFFFAOYSA-N -1 1 484.578 2.049 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCN(c4ncnc5c4cnn5C)CC3)cc2)cc1 ZINC000012526007 525299350 /nfs/dbraw/zinc/29/93/50/525299350.db2.gz UFTPUSLTBPYJSV-UHFFFAOYSA-N -1 1 491.577 2.435 50 0 JEAAMM C[C@@H]1Oc2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2NC1=O ZINC000012417136 525612039 /nfs/dbraw/zinc/61/20/39/525612039.db2.gz NIBHQOGQHPWJCS-AWEZNQCLSA-N -1 1 465.553 2.381 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130892 554060320 /nfs/dbraw/zinc/06/03/20/554060320.db2.gz WJKVOLAHPVLOCG-KKSJDHSTSA-N -1 1 477.517 2.097 50 0 biogenic JEAAMM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000002230140 554104749 /nfs/dbraw/zinc/10/47/49/554104749.db2.gz XFLORLGRGBRUDU-BXKMTCNYSA-N -1 1 451.527 2.173 50 0 JEAAMM CC(C)(C)NC(=O)NC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000002654203 554270003 /nfs/dbraw/zinc/27/00/03/554270003.db2.gz OUGRJWZWEFTPTQ-UHFFFAOYSA-N -1 1 491.522 2.040 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000002663144 554276230 /nfs/dbraw/zinc/27/62/30/554276230.db2.gz XKTKNWIAPXSRSE-UHFFFAOYSA-N -1 1 461.521 2.396 50 0 JEAAMM O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000008815796 554697402 /nfs/dbraw/zinc/69/74/02/554697402.db2.gz LYRQNFFXJNTQMC-UHFFFAOYSA-N -1 1 471.516 2.271 50 0 JEAAMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C1CCC(CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 ZINC000008991130 554852410 /nfs/dbraw/zinc/85/24/10/554852410.db2.gz JCCHNSQJGGOCAS-YVJUOPSFSA-N -1 1 463.578 2.436 50 0 JEAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccc(F)cc1 ZINC000009083383 554888523 /nfs/dbraw/zinc/88/85/23/554888523.db2.gz UJKBMQIYSLHZIA-QGZVFWFLSA-N -1 1 499.586 2.238 50 0 JEAAMM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1C1CCCCC1 ZINC000009088227 554889948 /nfs/dbraw/zinc/88/99/48/554889948.db2.gz YTPAOGPHPBFITJ-BVZFJXPGSA-N -1 1 463.538 2.397 50 0 JEAAMM COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)[N-]c3cc(OC)cc(OC)c3)cc21 ZINC000009153229 554942415 /nfs/dbraw/zinc/94/24/15/554942415.db2.gz JBZGSFZPBGJDDZ-UHFFFAOYSA-N -1 1 452.510 2.116 50 0 JEAAMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC2CCC(C(=O)[O-])CC2)CC1 ZINC000009331539 555101441 /nfs/dbraw/zinc/10/14/41/555101441.db2.gz JFHJRJJBNQFMKS-IAYYMHMVSA-N -1 1 454.571 2.284 50 0 biogenic JEAAMM COC(CNC(=O)c1cccc(NC(=O)Cc2sc(Nc3ccccc3)nc2[O-])c1)OC ZINC000009439238 555209092 /nfs/dbraw/zinc/20/90/92/555209092.db2.gz QNYSKZJEKRHVNG-QGZVFWFLSA-N -1 1 456.524 2.474 50 0 JEAAMM COc1ccc(C(=O)NCC(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)cc1OC ZINC000009442395 555214330 /nfs/dbraw/zinc/21/43/30/555214330.db2.gz OSKBNOXELJTPGP-UHFFFAOYSA-N -1 1 456.495 2.231 50 0 JEAAMM CCCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C1=O ZINC000009487279 555263177 /nfs/dbraw/zinc/26/31/77/555263177.db2.gz TXKSFZTUXWBIDO-MZNJEOGPSA-N -1 1 451.527 2.255 50 0 JEAAMM NC(=O)[C@H](NC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)c1ccccc1 ZINC000009516550 555308543 /nfs/dbraw/zinc/30/85/43/555308543.db2.gz UUBFWDLPPTZUNJ-PZJWPPBQSA-N -1 1 493.589 2.456 50 0 JEAAMM CC(=O)Nc1nc(SCC(=O)NCc2ccco2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518266 555312772 /nfs/dbraw/zinc/31/27/72/555312772.db2.gz ZMSFOIVCOPTWNM-UHFFFAOYSA-N -1 1 459.459 2.121 50 0 JEAAMM COCCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000013357155 555384033 /nfs/dbraw/zinc/38/40/33/555384033.db2.gz JEKCLHXFZUJSLB-UHFFFAOYSA-N -1 1 459.568 2.492 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357684 555384636 /nfs/dbraw/zinc/38/46/36/555384636.db2.gz YDJIEMKGOGUTTH-UHFFFAOYSA-N -1 1 488.541 2.043 50 0 JEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCCCC1)c(=O)n2C ZINC000013357712 555384681 /nfs/dbraw/zinc/38/46/81/555384681.db2.gz JETXQPOGCRRUBN-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@@H](C(=O)N2CCOCC2)O3)cc1Cl ZINC000009683942 555412739 /nfs/dbraw/zinc/41/27/39/555412739.db2.gz UACKBPYYMXAFGU-IBGZPJMESA-N -1 1 468.915 2.148 50 0 JEAAMM CCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000013576372 555515278 /nfs/dbraw/zinc/51/52/78/555515278.db2.gz WKHJDASBBBYGAD-NIYFSFCBSA-N -1 1 471.517 2.138 50 0 JEAAMM CCN(CC)S(=O)(=O)N1CCN(C(=O)CCn2c(=S)[n-]nc2-c2cccc(C)c2)CC1 ZINC000010374504 555700944 /nfs/dbraw/zinc/70/09/44/555700944.db2.gz QYJRUBHPLQGNDW-UHFFFAOYSA-N -1 1 466.633 2.037 50 0 JEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CCN2C(=O)NC3(CCCCC3)C2=O)c1 ZINC000014246351 555749057 /nfs/dbraw/zinc/74/90/57/555749057.db2.gz HSFBZDWRRSAOTQ-UHFFFAOYSA-N -1 1 466.560 2.006 50 0 JEAAMM O=C(NCCN1CCOCC1)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000015592815 555917532 /nfs/dbraw/zinc/91/75/32/555917532.db2.gz IKMOGPKTNQLUBP-UHFFFAOYSA-N -1 1 468.373 2.312 50 0 JEAAMM CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1 ZINC000012322779 555952386 /nfs/dbraw/zinc/95/23/86/555952386.db2.gz FUYYNODMLFYPIV-LJQANCHMSA-N -1 1 472.505 2.356 50 0 JEAAMM CN(C)S(=O)(=O)Nc1ccc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c(C(=O)[O-])c1 ZINC000015729569 555970359 /nfs/dbraw/zinc/97/03/59/555970359.db2.gz GHOAMVOHXIMMLR-UHFFFAOYSA-N -1 1 482.990 2.458 50 0 JEAAMM Cn1c(=O)c(=O)n(C)c2cc(N3CCCC3)c([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)cc21 ZINC000015734347 555979711 /nfs/dbraw/zinc/97/97/11/555979711.db2.gz CMWPZNJHKXPTDJ-UHFFFAOYSA-N -1 1 466.922 2.431 50 0 JEAAMM COc1ccc(NC(=O)CCCN(C)S(=O)(=O)c2cccs2)cc1[N-]S(C)(=O)=O ZINC000022993672 555995871 /nfs/dbraw/zinc/99/58/71/555995871.db2.gz LBRGMHMKTWYMMX-UHFFFAOYSA-N -1 1 461.587 2.168 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1 ZINC000012556983 556043930 /nfs/dbraw/zinc/04/39/30/556043930.db2.gz VGASKQKWBPHXCR-UHFFFAOYSA-N -1 1 466.322 2.342 50 0 JEAAMM NC(=O)c1cc(-c2csc(Cn3c(CN4CCOCC4)nc4ccccc4c3=O)n2)ccc1[O-] ZINC000023982563 556110033 /nfs/dbraw/zinc/11/00/33/556110033.db2.gz HJXBOPPZVVGQBB-UHFFFAOYSA-N -1 1 477.546 2.205 50 0 JEAAMM CCCCN(C(=O)CSc1nc(CCC)cc(=O)[n-]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000016044681 556125135 /nfs/dbraw/zinc/12/51/35/556125135.db2.gz PHFXQHURGVZNRN-UHFFFAOYSA-N -1 1 498.609 2.128 50 0 JEAAMM COc1cc(NC(=O)CN2C(=O)N[C@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1[N-]S(C)(=O)=O ZINC000029966736 556361248 /nfs/dbraw/zinc/36/12/48/556361248.db2.gz FGBGXKUDWNYJLL-ASSNKEHSSA-N -1 1 466.560 2.142 50 0 JEAAMM COc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1[N-]S(C)(=O)=O ZINC000029967110 556361272 /nfs/dbraw/zinc/36/12/72/556361272.db2.gz VBEMSWKXVMQATI-UHFFFAOYSA-N -1 1 467.569 2.106 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000008552019 562939634 /nfs/dbraw/zinc/93/96/34/562939634.db2.gz SEBFKMXJBCUCAI-OCFYOKIWSA-N -1 1 482.441 2.363 50 0 aggregator,endogenous,in-man JEAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(C)c(C)c3)cc2c1=O)OC ZINC000006181367 569588485 /nfs/dbraw/zinc/58/84/85/569588485.db2.gz OHGASHSROOGNRV-UHFFFAOYSA-N -1 1 473.551 2.319 50 0 JEAAMM COc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985149 569608344 /nfs/dbraw/zinc/60/83/44/569608344.db2.gz HMCOJENTUAUOST-UHFFFAOYSA-N -1 1 456.524 2.494 50 0 JEAAMM CCCOC(=O)Cn1c2ccc(S(=O)(=O)[N-]c3ccc(OC)c(OC)c3)cc2oc1=O ZINC000064818824 569635365 /nfs/dbraw/zinc/63/53/65/569635365.db2.gz BLKPNUCUAXQETQ-UHFFFAOYSA-N -1 1 450.469 2.366 50 0 JEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)cc1F ZINC000035338787 569681303 /nfs/dbraw/zinc/68/13/03/569681303.db2.gz OIVKRNDGXIJYEF-UHFFFAOYSA-N -1 1 488.585 2.315 50 0 JEAAMM CC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)cc1 ZINC000095841948 569729126 /nfs/dbraw/zinc/72/91/26/569729126.db2.gz MLKSQCPUDUDLEH-UHFFFAOYSA-N -1 1 489.575 2.315 50 0 JEAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095841940 569729172 /nfs/dbraw/zinc/72/91/72/569729172.db2.gz AQPPMRWRPHBWKZ-UHFFFAOYSA-N -1 1 477.564 2.121 50 0 JEAAMM CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036360946 569772691 /nfs/dbraw/zinc/77/26/91/569772691.db2.gz ANVNYZMALCNECK-HSZRJFAPSA-N -1 1 463.538 2.252 50 0 JEAAMM COc1cc(-c2nc3c(N)n(-c4ccc(Cl)cc4)c(=O)nc3c(=O)[n-]2)cc(OC)c1OC ZINC000100937323 569776624 /nfs/dbraw/zinc/77/66/24/569776624.db2.gz WESOQTFYTGXMJP-UHFFFAOYSA-N -1 1 455.858 2.228 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455720 569797901 /nfs/dbraw/zinc/79/79/01/569797901.db2.gz QPMUOXAQCYERHZ-KRWDZBQOSA-N -1 1 486.525 2.471 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455909 569797911 /nfs/dbraw/zinc/79/79/11/569797911.db2.gz YCXHJKXNGHDRFY-MRXNPFEDSA-N -1 1 468.853 2.311 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455775 569798013 /nfs/dbraw/zinc/79/80/13/569798013.db2.gz KGUAQTQFJZOTMV-GOSISDBHSA-N -1 1 464.478 2.005 50 0 JEAAMM COc1ccc(OC)c([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c1 ZINC000101455862 569798032 /nfs/dbraw/zinc/79/80/32/569798032.db2.gz KGQPXVVNWSZUDZ-LJQANCHMSA-N -1 1 464.478 2.005 50 0 JEAAMM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)cc(OC)c1OC ZINC000101762649 569803643 /nfs/dbraw/zinc/80/36/43/569803643.db2.gz LLLOGHDPVYHGAO-CQSZACIVSA-N -1 1 472.885 2.349 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101765158 569804094 /nfs/dbraw/zinc/80/40/94/569804094.db2.gz MMLVXXGWOAZDGG-QGZVFWFLSA-N -1 1 494.504 2.101 50 0 JEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765392 569804499 /nfs/dbraw/zinc/80/44/99/569804499.db2.gz YEDGWKDUQBUPKT-MRXNPFEDSA-N -1 1 478.461 2.056 50 0 JEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])C[C@H]1c1ccc2c(c1)OCO2 ZINC000101765387 569804568 /nfs/dbraw/zinc/80/45/68/569804568.db2.gz YEDGWKDUQBUPKT-INIZCTEOSA-N -1 1 478.461 2.056 50 0 JEAAMM COc1cc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000253471303 570099329 /nfs/dbraw/zinc/09/93/29/570099329.db2.gz PFGNIVLFMMIYFY-MRXNPFEDSA-N -1 1 457.483 2.284 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000003336685 194288268 /nfs/dbraw/zinc/28/82/68/194288268.db2.gz NGMQEFZKVVAALR-UHFFFAOYSA-N -1 1 475.548 2.073 50 0 JEAAMM CC(C)CNC(=O)NC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000003373389 194306730 /nfs/dbraw/zinc/30/67/30/194306730.db2.gz BWVQPWJYQLXBCM-UHFFFAOYSA-N -1 1 469.466 2.404 50 0 JEAAMM NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012734084 195099900 /nfs/dbraw/zinc/09/99/00/195099900.db2.gz KORNESDDOKDRSF-NRFANRHFSA-N -1 1 493.541 2.311 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(C)cc1)CN(C(=O)c1ccnn1C)CC2 ZINC000012453316 521792115 /nfs/dbraw/zinc/79/21/15/521792115.db2.gz SDPJJQJAOSHRAH-UHFFFAOYSA-N -1 1 488.591 2.254 50 0 JEAAMM COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)c(OC)c1 ZINC000012409215 524612704 /nfs/dbraw/zinc/61/27/04/524612704.db2.gz NZMVJPDICTZXJY-KRWDZBQOSA-N -1 1 475.505 2.414 50 0 JEAAMM CSc1nc2nc(C)c(CC(=O)Nc3cc(S(=O)(=O)N4CCCC4)ccc3[O-])c(C)n2n1 ZINC000022699037 526217293 /nfs/dbraw/zinc/21/72/93/526217293.db2.gz HCOUCVCQQGJQPS-UHFFFAOYSA-N -1 1 476.584 2.134 50 0 JEAAMM NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)on3)o2)cc1 ZINC000033263929 527312690 /nfs/dbraw/zinc/31/26/90/527312690.db2.gz BCGCPOFKCDCOKN-UHFFFAOYSA-N -1 1 465.431 2.122 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132252 554060454 /nfs/dbraw/zinc/06/04/54/554060454.db2.gz XCSBOTNCFSCJRX-UJAPCULTSA-N -1 1 497.935 2.442 50 0 biogenic JEAAMM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C1=O ZINC000002363941 554166741 /nfs/dbraw/zinc/16/67/41/554166741.db2.gz FKQGQKFCWZBUIC-FNZWTVRRSA-N -1 1 471.517 2.219 50 0 JEAAMM 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COC(=O)C1CCN(C(=O)COC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000010072353 555614870 /nfs/dbraw/zinc/61/48/70/555614870.db2.gz DAFMJCAXYAXPBP-UHFFFAOYSA-N -1 1 460.508 2.056 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000010422230 555706620 /nfs/dbraw/zinc/70/66/20/555706620.db2.gz MHKOSQJWIDWJJR-UHFFFAOYSA-N -1 1 477.569 2.471 50 0 JEAAMM CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC000010556823 555727077 /nfs/dbraw/zinc/72/70/77/555727077.db2.gz AOUCDLTYNYOGFM-OAHLLOKOSA-N -1 1 472.523 2.072 50 0 JEAAMM O=C(CSc1[n-]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000011695895 555802601 /nfs/dbraw/zinc/80/26/01/555802601.db2.gz NFAWFQPHUUIAAF-INIZCTEOSA-N -1 1 491.616 2.305 50 0 JEAAMM Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)[N-]c1ccc(NC(=O)C(F)(F)F)cc1 ZINC000011906393 555854213 /nfs/dbraw/zinc/85/42/13/555854213.db2.gz WUPRRIDBCDHFGK-UHFFFAOYSA-N -1 1 491.469 2.363 50 0 JEAAMM O=C(NCCN1CCOCC1)c1cccc([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000012536148 556008996 /nfs/dbraw/zinc/00/89/96/556008996.db2.gz CABXYGQMRXSTSR-UHFFFAOYSA-N -1 1 468.373 2.312 50 0 JEAAMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]c1ccc(OC)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000012539214 556012414 /nfs/dbraw/zinc/01/24/14/556012414.db2.gz UFJDQCUKLJQERS-UHFFFAOYSA-N -1 1 498.514 2.336 50 0 JEAAMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc(-c4ccc(S(C)(=O)=O)nn4)c3)ccc21 ZINC000016890399 556171543 /nfs/dbraw/zinc/17/15/43/556171543.db2.gz PMMSFZZUZBOWPV-UHFFFAOYSA-N -1 1 472.548 2.257 50 0 JEAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)NCc3nnc4ccccn43)c2)s1 ZINC000018124031 556291227 /nfs/dbraw/zinc/29/12/27/556291227.db2.gz UCZDAHLDTMGAHX-KRWDZBQOSA-N -1 1 479.566 2.328 50 0 JEAAMM CN(C)S(=O)(=O)c1cccc(NC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2[O-])c1 ZINC000013120178 556332581 /nfs/dbraw/zinc/33/25/81/556332581.db2.gz GSASVVWGFGHPLZ-UHFFFAOYSA-N -1 1 482.584 2.461 50 0 JEAAMM COc1cc(NC(=O)CN2C(=O)N[C@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1[N-]S(C)(=O)=O ZINC000029966725 556360835 /nfs/dbraw/zinc/36/08/35/556360835.db2.gz FGBGXKUDWNYJLL-ZSEKCTLFSA-N -1 1 466.560 2.142 50 0 JEAAMM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@H+]1CCCN(c2ncccn2)CC1 ZINC000031817921 556407823 /nfs/dbraw/zinc/40/78/23/556407823.db2.gz XJDNWAZNOJYWQK-NRFANRHFSA-N -1 1 466.498 2.099 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)ccc2C)c1 ZINC000035279066 569679461 /nfs/dbraw/zinc/67/94/61/569679461.db2.gz FBXDFTPQKGLAKI-UHFFFAOYSA-N -1 1 470.595 2.141 50 0 JEAAMM O=C(NCCc1ccccn1)c1cnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[n-]c1=O ZINC000095538795 569726300 /nfs/dbraw/zinc/72/63/00/569726300.db2.gz MGVWOUZHLZMZFP-UHFFFAOYSA-N -1 1 472.471 2.483 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc(OC)c1O ZINC000101455694 569797852 /nfs/dbraw/zinc/79/78/52/569797852.db2.gz MMUXLFOECFXFKT-MRXNPFEDSA-N -1 1 472.498 2.168 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc(OC)c1O ZINC000101455690 569797893 /nfs/dbraw/zinc/79/78/93/569797893.db2.gz MMUXLFOECFXFKT-INIZCTEOSA-N -1 1 472.498 2.168 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455734 569797932 /nfs/dbraw/zinc/79/79/32/569797932.db2.gz NZKYOEIGNTXFBG-SFHVURJKSA-N -1 1 494.504 2.014 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456430 569798104 /nfs/dbraw/zinc/79/81/04/569798104.db2.gz TZLSGJBZYPVUDD-LJQANCHMSA-N -1 1 464.478 2.005 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456428 569798205 /nfs/dbraw/zinc/79/82/05/569798205.db2.gz TZLSGJBZYPVUDD-IBGZPJMESA-N -1 1 464.478 2.005 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101764863 569804039 /nfs/dbraw/zinc/80/40/39/569804039.db2.gz PZEIIWPBJXQGKL-HNNXBMFYSA-N -1 1 474.514 2.156 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)c(O)c1 ZINC000101765192 569804086 /nfs/dbraw/zinc/80/40/86/569804086.db2.gz LLTFAHKTJFUSIQ-KRWDZBQOSA-N -1 1 464.478 2.092 50 0 JEAAMM CCOC(=O)CCCCC(=O)c1[nH]c(=O)[nH]c1CSc1nc(O)c(-c2ccccc2)c(=O)[n-]1 ZINC000103690918 569837124 /nfs/dbraw/zinc/83/71/24/569837124.db2.gz QDTFEDWYYCJDSD-UHFFFAOYSA-N -1 1 472.523 2.039 50 0 JEAAMM O=C(NCCN1CCOCC1)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1 ZINC000049421231 569846959 /nfs/dbraw/zinc/84/69/59/569846959.db2.gz YZLQZVIMANSHQO-GOSISDBHSA-N -1 1 467.595 2.316 50 0 JEAAMM COC(=O)C[C@H](c1ccc(OCCN2CCCC2=O)cc1)c1c([O-])nc2ccccn2c1=O ZINC000205956842 569874529 /nfs/dbraw/zinc/87/45/29/569874529.db2.gz JTYILAUHYYFCFT-GOSISDBHSA-N -1 1 451.479 2.096 50 0 JEAAMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H]2Cc3ccccc3CN2)CC1 ZINC000248021946 570072859 /nfs/dbraw/zinc/07/28/59/570072859.db2.gz JCCHNSQJGGOCAS-NVXDSCFRSA-N -1 1 463.578 2.436 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000001530850 194127588 /nfs/dbraw/zinc/12/75/88/194127588.db2.gz SEBFKMXJBCUCAI-WAABAYLZSA-N -1 1 482.441 2.363 50 0 biogenic,investigational JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000003226154 194244198 /nfs/dbraw/zinc/24/41/98/194244198.db2.gz NEHGKSQRZHSKEM-UHFFFAOYSA-N -1 1 459.549 2.373 50 0 JEAAMM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(F)c(F)c1F)Nc1ccc(OC(F)F)cc1 ZINC000003401850 194313002 /nfs/dbraw/zinc/31/30/02/194313002.db2.gz GIBCDOJXRFETNY-UHFFFAOYSA-N -1 1 468.356 2.166 50 0 aggregator JEAAMM Cc1cc2c(c(C)c1)NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882743 195169221 /nfs/dbraw/zinc/16/92/21/195169221.db2.gz WDOSHAZEVLFMIE-VLMJQKPGSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM Cc1cc2c(c(C)c1)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012882736 195169229 /nfs/dbraw/zinc/16/92/29/195169229.db2.gz WDOSHAZEVLFMIE-PTNLABRWSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCN3CCOCC3)c(=O)c2c1 ZINC000020753901 195215402 /nfs/dbraw/zinc/21/54/02/195215402.db2.gz PMGVREHKPUFUEX-UHFFFAOYSA-N -1 1 498.605 2.114 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCCC1)CN(C(=O)c1cnccn1)CC2 ZINC000012281732 521790305 /nfs/dbraw/zinc/79/03/05/521790305.db2.gz KWDCYXHCZCSYIG-UHFFFAOYSA-N -1 1 464.569 2.134 50 0 JEAAMM COc1cc([C@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000002033589 522965595 /nfs/dbraw/zinc/96/55/95/522965595.db2.gz SEBFKMXJBCUCAI-HKTJVKLFSA-N -1 1 482.441 2.363 50 0 biogenic,investigational JEAAMM COC(=O)CCNC(=S)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012507931 523101350 /nfs/dbraw/zinc/10/13/50/523101350.db2.gz GZTJOOCOBBSDFN-UHFFFAOYSA-N -1 1 451.526 2.108 50 0 JEAAMM COCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3C)c2)C1 ZINC000021710412 523912185 /nfs/dbraw/zinc/91/21/85/523912185.db2.gz WATIPKNEGVKGOW-LJQANCHMSA-N -1 1 459.568 2.411 50 0 JEAAMM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000033255739 524431678 /nfs/dbraw/zinc/43/16/78/524431678.db2.gz BNQCOBJJFITRKS-RTBURBONSA-N -1 1 491.591 2.118 50 0 JEAAMM Cc1ccc(S(=O)(=O)N2CCCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2C ZINC000012508158 525526218 /nfs/dbraw/zinc/52/62/18/525526218.db2.gz GEARQWAUDQDYSU-UHFFFAOYSA-N -1 1 463.581 2.489 50 0 JEAAMM CSc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1C(=O)N1CCOCC1 ZINC000016625205 526054254 /nfs/dbraw/zinc/05/42/54/526054254.db2.gz WJRDNRAAWFBPLJ-UHFFFAOYSA-N -1 1 450.538 2.453 50 0 JEAAMM O=C(C[N-]S(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)N1CCN(c2ccccc2)CC1 ZINC000008687804 526883646 /nfs/dbraw/zinc/88/36/46/526883646.db2.gz PZDXKKQRYPOGNM-UHFFFAOYSA-N -1 1 486.377 2.164 50 0 JEAAMM O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000012409538 527286523 /nfs/dbraw/zinc/28/65/23/527286523.db2.gz ZOLFRYITSQLVIV-KRWDZBQOSA-N -1 1 473.489 2.168 50 0 JEAAMM CCc1cccc2c1NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790071 554683052 /nfs/dbraw/zinc/68/30/52/554683052.db2.gz DLHWMJLGALCQLF-DOWOIAEBSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008789956 554683137 /nfs/dbraw/zinc/68/31/37/554683137.db2.gz CYUKBVOPAXCBNU-NRGSMNHXSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1 ZINC000009266823 555042826 /nfs/dbraw/zinc/04/28/26/555042826.db2.gz YTPAOGPHPBFITJ-IQGLISFBSA-N -1 1 463.538 2.397 50 0 JEAAMM O=C1[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@H]32)C(=O)N1C1CCCCC1 ZINC000009266825 555043138 /nfs/dbraw/zinc/04/31/38/555043138.db2.gz YTPAOGPHPBFITJ-AVRWGWEMSA-N -1 1 463.538 2.397 50 0 JEAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1cccc(-n2cnnn2)c1 ZINC000009338387 555106700 /nfs/dbraw/zinc/10/67/00/555106700.db2.gz PBVNSCHOTPWCJT-UHFFFAOYSA-N -1 1 478.490 2.487 50 0 JEAAMM CCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009430372 555197828 /nfs/dbraw/zinc/19/78/28/555197828.db2.gz WKHJDASBBBYGAD-BCHFMIIMSA-N -1 1 471.517 2.138 50 0 JEAAMM O=S(=O)([N-]c1cccc(S(=O)(=O)NCc2ccco2)c1)c1ccc2c(c1)OCCO2 ZINC000009439825 555209890 /nfs/dbraw/zinc/20/98/90/555209890.db2.gz JMLRNILPSRXFEP-UHFFFAOYSA-N -1 1 450.494 2.330 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 ZINC000009444377 555217613 /nfs/dbraw/zinc/21/76/13/555217613.db2.gz ORBGOZYAGIKCSU-UHFFFAOYSA-N -1 1 481.596 2.117 50 0 JEAAMM Cn1ccnc1SCCNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009516606 555308561 /nfs/dbraw/zinc/30/85/61/555308561.db2.gz RGSDLNXJDDOPMA-UHFFFAOYSA-N -1 1 460.537 2.472 50 0 JEAAMM CCN(CC)C(=O)CSc1nc(N)c(NC(=O)c2ccc(Br)cc2)c(=O)[n-]1 ZINC000009518107 555312017 /nfs/dbraw/zinc/31/20/17/555312017.db2.gz QOEDBKWRNVNGIK-UHFFFAOYSA-N -1 1 454.350 2.327 50 0 JEAAMM Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518043 555312031 /nfs/dbraw/zinc/31/20/31/555312031.db2.gz GQBWPIKSTBMWTE-UHFFFAOYSA-N -1 1 482.541 2.184 50 0 JEAAMM Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1 ZINC000009518204 555312482 /nfs/dbraw/zinc/31/24/82/555312482.db2.gz RYNYAFWLKKAGOA-UHFFFAOYSA-N -1 1 489.460 2.020 50 0 JEAAMM CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1 ZINC000009536654 555330082 /nfs/dbraw/zinc/33/00/82/555330082.db2.gz JYUUXYDTUFMYCT-QGZVFWFLSA-N -1 1 473.599 2.144 50 0 JEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3cccc(OC)c3)C2)n1 ZINC000009660375 555364311 /nfs/dbraw/zinc/36/43/11/555364311.db2.gz ZSALHKZWZUSDLT-HNNXBMFYSA-N -1 1 450.499 2.217 50 0 JEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1 ZINC000009660376 555364331 /nfs/dbraw/zinc/36/43/31/555364331.db2.gz XCPQRUOQPAHHFC-OAHLLOKOSA-N -1 1 450.499 2.217 50 0 JEAAMM CCOC(=O)C1CCN(c2cc3c(cc2[N-]S(=O)(=O)c2ccccc2)n(C)c(=O)n3C)CC1 ZINC000013361292 555387010 /nfs/dbraw/zinc/38/70/10/555387010.db2.gz CRRGVHIROAQSTG-UHFFFAOYSA-N -1 1 472.567 2.457 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)cc1 ZINC000009672503 555394728 /nfs/dbraw/zinc/39/47/28/555394728.db2.gz HZWACXYKWXEIFK-UHFFFAOYSA-N -1 1 485.591 2.444 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3nnc(C4=COCCO4)o3)c2)cc1 ZINC000009714881 555445310 /nfs/dbraw/zinc/44/53/10/555445310.db2.gz KGGZLUDACSPMGL-UHFFFAOYSA-N -1 1 458.452 2.477 50 0 JEAAMM O=c1[nH]c(=O)n(-c2ccccc2)c([O-])c1[C@@H]1c2ccccc2Oc2[nH]c(=O)n(-c3ccccc3)c(=O)c21 ZINC000013540670 555488912 /nfs/dbraw/zinc/48/89/12/555488912.db2.gz PCPXIEKNSOKNRZ-IBGZPJMESA-N -1 1 494.463 2.357 50 0 JEAAMM CC(C)n1c(=O)[nH]c([O-])c([C@@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c1=O ZINC000013541334 555489203 /nfs/dbraw/zinc/48/92/03/555489203.db2.gz SNXNRZALGRZPQJ-ZDUSSCGKSA-N -1 1 460.874 2.193 50 0 JEAAMM CC(C)n1c(=O)[nH]c([O-])c([C@H]2c3cc(Cl)ccc3Oc3[nH]c(=O)n(C(C)C)c(=O)c32)c1=O ZINC000013541335 555489358 /nfs/dbraw/zinc/48/93/58/555489358.db2.gz SNXNRZALGRZPQJ-CYBMUJFWSA-N -1 1 460.874 2.193 50 0 JEAAMM Cc1ccc(C(=O)N2CCN(CC(=O)NC3CC3)CC2)cc1S(=O)(=O)[N-]c1cccc(Cl)c1 ZINC000014021360 555672929 /nfs/dbraw/zinc/67/29/29/555672929.db2.gz XXTNEEXPFIVAGP-UHFFFAOYSA-N -1 1 491.013 2.486 50 0 JEAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2nnc3ccccn32)cc1 ZINC000014246525 555749736 /nfs/dbraw/zinc/74/97/36/555749736.db2.gz IDSHURHDGKXLKG-QGZVFWFLSA-N -1 1 477.550 2.082 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000011990637 555877511 /nfs/dbraw/zinc/87/75/11/555877511.db2.gz FLJPUOBZRJHVOF-BXWFABGCSA-N -1 1 471.457 2.041 50 0 JEAAMM CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)cc1 ZINC000012322780 555952806 /nfs/dbraw/zinc/95/28/06/555952806.db2.gz FUYYNODMLFYPIV-IBGZPJMESA-N -1 1 472.505 2.356 50 0 JEAAMM O=C(CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)c(Cl)c3)cc2)CC1)NC1CC1 ZINC000012541834 556016548 /nfs/dbraw/zinc/01/65/48/556016548.db2.gz VUQCOUNGOYAKOI-UHFFFAOYSA-N -1 1 494.976 2.316 50 0 JEAAMM CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)Sc2nc3c(c(=O)[n-]2)CCCC3)cc1 ZINC000015834954 556020266 /nfs/dbraw/zinc/02/02/66/556020266.db2.gz ZOGRXMKQZKGIOC-ZDUSSCGKSA-N -1 1 450.586 2.455 50 0 JEAAMM O=C(c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000023873367 556097209 /nfs/dbraw/zinc/09/72/09/556097209.db2.gz PANQBRVGPWWDGD-LJQANCHMSA-N -1 1 473.551 2.153 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000023880891 556097533 /nfs/dbraw/zinc/09/75/33/556097533.db2.gz WDIBTXOJBVBCAM-HXUWFJFHSA-N -1 1 487.578 2.195 50 0 JEAAMM CCc1sc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])cc1C ZINC000024745980 556147747 /nfs/dbraw/zinc/14/77/47/556147747.db2.gz OBYYPIAPEPYKMR-UHFFFAOYSA-N -1 1 451.570 2.478 50 0 JEAAMM CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000025052714 556175229 /nfs/dbraw/zinc/17/52/29/556175229.db2.gz FMXVMDBBRFLINC-APWZRJJASA-N -1 1 494.591 2.068 50 0 JEAAMM O=S(=O)(CC[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl)NC1CC1 ZINC000026842352 556264519 /nfs/dbraw/zinc/26/45/19/556264519.db2.gz LIFGJIIEBOLQDK-UHFFFAOYSA-N -1 1 452.179 2.116 50 0 JEAAMM COc1cc(NC(=O)CN2C(=O)N[C@@]3(C[C@H](C)CC(C)(C)C3)C2=O)ccc1[N-]S(C)(=O)=O ZINC000029966730 556360881 /nfs/dbraw/zinc/36/08/81/556360881.db2.gz FGBGXKUDWNYJLL-LRTDBIEQSA-N -1 1 466.560 2.142 50 0 JEAAMM CC(C)Oc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1 ZINC000031772985 556403419 /nfs/dbraw/zinc/40/34/19/556403419.db2.gz XFAXWHJTLVKMQS-LJQANCHMSA-N -1 1 473.594 2.235 50 0 JEAAMM O=C(CNC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCCCC1 ZINC000032928107 556545270 /nfs/dbraw/zinc/54/52/70/556545270.db2.gz KTHCRFRSLFWYBQ-UHFFFAOYSA-N -1 1 459.524 2.001 50 0 JEAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)c(N3CCOCC3)cc2n(C)c1=O ZINC000008594593 562943587 /nfs/dbraw/zinc/94/35/87/562943587.db2.gz HHERSVMSBVIRIN-UHFFFAOYSA-N -1 1 481.372 2.277 50 0 JEAAMM CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCOCC2)n(C)c(=O)c(=O)n3C)cc1 ZINC000008604825 562946554 /nfs/dbraw/zinc/94/65/54/562946554.db2.gz ITKWKFDZJCBVEW-UHFFFAOYSA-N -1 1 486.594 2.073 50 0 JEAAMM CSc1nc(N)c(C(c2cn(-c3ccccc3)nc2C)c2c(N)nc(SC)[nH]c2=O)c(=O)[n-]1 ZINC000085422536 569710848 /nfs/dbraw/zinc/71/08/48/569710848.db2.gz VWHYSPGLMSWXEH-UHFFFAOYSA-N -1 1 482.595 2.136 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455901 569797846 /nfs/dbraw/zinc/79/78/46/569797846.db2.gz WMDIZSYASQPQKQ-INIZCTEOSA-N -1 1 468.853 2.311 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc1OC ZINC000101456160 569798115 /nfs/dbraw/zinc/79/81/15/569798115.db2.gz DQMSSYDGKYCGEC-KRWDZBQOSA-N -1 1 456.499 2.462 50 0 JEAAMM CCOc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456348 569798245 /nfs/dbraw/zinc/79/82/45/569798245.db2.gz YEZSLQKRBCCWLP-IBGZPJMESA-N -1 1 464.478 2.336 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4C)c3[O-])=NN2C(C)=O)c(OC)c1 ZINC000101456407 569798251 /nfs/dbraw/zinc/79/82/51/569798251.db2.gz VMOLLKLJEUQYLH-IBGZPJMESA-N -1 1 464.478 2.255 50 0 JEAAMM CCOc1ccccc1[C@@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1C(C)=O ZINC000101456875 569798400 /nfs/dbraw/zinc/79/84/00/569798400.db2.gz PQCUZLYJMOTZLN-SFHVURJKSA-N -1 1 464.478 2.336 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101764866 569803947 /nfs/dbraw/zinc/80/39/47/569803947.db2.gz PZEIIWPBJXQGKL-OAHLLOKOSA-N -1 1 474.514 2.156 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(OC)c(O)c1 ZINC000101765197 569804281 /nfs/dbraw/zinc/80/42/81/569804281.db2.gz LLTFAHKTJFUSIQ-QGZVFWFLSA-N -1 1 464.478 2.092 50 0 JEAAMM Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000102288841 569811887 /nfs/dbraw/zinc/81/18/87/569811887.db2.gz BNQCOBJJFITRKS-OALUTQOASA-N -1 1 491.591 2.118 50 0 JEAAMM COc1cc([C@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)cc(OC)c1OC ZINC000253471302 570099272 /nfs/dbraw/zinc/09/92/72/570099272.db2.gz PFGNIVLFMMIYFY-INIZCTEOSA-N -1 1 457.483 2.284 50 0 JEAAMM O=C(COC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCN(C(=O)c2ccco2)CC1 ZINC000003234965 194246712 /nfs/dbraw/zinc/24/67/12/194246712.db2.gz KDFKEPYMZHEDBR-UHFFFAOYSA-N -1 1 497.529 2.222 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000003452577 194329517 /nfs/dbraw/zinc/32/95/17/194329517.db2.gz VZJRNGOFSVMMNE-UHFFFAOYSA-N -1 1 475.548 2.073 50 0 JEAAMM COC(CNC(=O)c1cccc(NC(=O)Cc2sc(Nc3ccccc3)nc2[O-])c1)OC ZINC000009439242 194784733 /nfs/dbraw/zinc/78/47/33/194784733.db2.gz QNYSKZJEKRHVNG-KRWDZBQOSA-N -1 1 456.524 2.474 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc(F)c(F)c3)CC2)n1 ZINC000012761693 195111171 /nfs/dbraw/zinc/11/11/71/195111171.db2.gz HZKACSTVESRIJS-UHFFFAOYSA-N -1 1 472.539 2.038 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(I)cc1 ZINC000012784269 195126545 /nfs/dbraw/zinc/12/65/45/195126545.db2.gz WQMQGSCUTWDBLX-UHFFFAOYSA-N -1 1 468.295 2.091 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cccc3Cl)cc1 ZINC000012874608 195165427 /nfs/dbraw/zinc/16/54/27/195165427.db2.gz SLTZBMBLVKSUKF-SYSFZUQMSA-N -1 1 483.908 2.134 50 0 biogenic JEAAMM O=C([O-])c1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000012876056 195166077 /nfs/dbraw/zinc/16/60/77/195166077.db2.gz RORATHYJHLDTST-OIMWQHCXSA-N -1 1 451.866 2.469 50 0 biogenic JEAAMM CCc1cccc2c1NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012881601 195168630 /nfs/dbraw/zinc/16/86/30/195168630.db2.gz DLHWMJLGALCQLF-PTNLABRWSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM CCOC(=O)c1ccc(-n2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020756338 195215966 /nfs/dbraw/zinc/21/59/66/195215966.db2.gz CSJPZXNBOSNJRE-NRFANRHFSA-N -1 1 476.489 2.133 50 0 biogenic JEAAMM COCCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C)c2)cc1 ZINC000021712800 195320016 /nfs/dbraw/zinc/32/00/16/195320016.db2.gz DANDLXDNZDCRGJ-OAQYLSRUSA-N -1 1 459.568 2.471 50 0 JEAAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CCC(=O)N1CCOCC1 ZINC000096324108 130068423 /nfs/dbraw/zinc/06/84/23/130068423.db2.gz UQCWYTQEZJIKFO-UHFFFAOYSA-N -1 1 461.565 2.421 50 0 JEAAMM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020412307 521887673 /nfs/dbraw/zinc/88/76/73/521887673.db2.gz SJAKYYQBNZKBOE-QGZVFWFLSA-N -1 1 457.870 2.199 50 0 biogenic JEAAMM COCCNC(=O)[C@@H]1CCCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)C1 ZINC000021710381 523912087 /nfs/dbraw/zinc/91/20/87/523912087.db2.gz WCCPNOBYBGNNMQ-LJQANCHMSA-N -1 1 459.568 2.411 50 0 JEAAMM CN(C)C(=O)CN1CCN([C@@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000036359351 523987326 /nfs/dbraw/zinc/98/73/26/523987326.db2.gz NAEHMRYVRQFGFK-HSZRJFAPSA-N -1 1 463.538 2.252 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1ccc(OCC(F)(F)F)cc1 ZINC000022418293 526970905 /nfs/dbraw/zinc/97/09/05/526970905.db2.gz MHWAMVIBYZJSJI-UHFFFAOYSA-N -1 1 454.449 2.105 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033281408 527105707 /nfs/dbraw/zinc/10/57/07/527105707.db2.gz GCLAJFOZGLWDJK-UHFFFAOYSA-N -1 1 490.969 2.167 50 0 JEAAMM O=C(Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1)N1CCN(c2cnccn2)CC1 ZINC000010644694 527237132 /nfs/dbraw/zinc/23/71/32/527237132.db2.gz BCXQXKAPHUETBC-UHFFFAOYSA-N -1 1 455.515 2.308 50 0 JEAAMM COc1cc2c(cc1OC)[C@@H](c1c(=O)[nH]c(=O)n(-c3ccc(Br)cc3)c1[O-])NCC2 ZINC000002129722 554059683 /nfs/dbraw/zinc/05/96/83/554059683.db2.gz ZWLPLTVHVCFZHQ-SFHVURJKSA-N -1 1 474.311 2.246 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000002134635 554061444 /nfs/dbraw/zinc/06/14/44/554061444.db2.gz SJKJSERKFFLCHQ-SYSFZUQMSA-N -1 1 467.909 2.434 50 0 biogenic JEAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000009452921 555224540 /nfs/dbraw/zinc/22/45/40/555224540.db2.gz HBQQTZVYHRMYEF-YQYRJILISA-N -1 1 471.872 2.265 50 0 JEAAMM O=C(NCc1ccc2c(c1)OCO2)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009466575 555242639 /nfs/dbraw/zinc/24/26/39/555242639.db2.gz PEUWYLNKAWLFOA-UHFFFAOYSA-N -1 1 466.475 2.316 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009510916 555300347 /nfs/dbraw/zinc/30/03/47/555300347.db2.gz HKVMJHRWQHANKL-XDHUDOTRSA-N -1 1 451.527 2.029 50 0 JEAAMM Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000009518090 555311941 /nfs/dbraw/zinc/31/19/41/555311941.db2.gz WLFVBQUEDQDWHW-UHFFFAOYSA-N -1 1 457.443 2.203 50 0 JEAAMM CCOC(=O)c1c2c(sc1NC(C)=C1C(=O)[N-]C(=S)N(CCOC)C1=O)CCCC2 ZINC000013150316 555355281 /nfs/dbraw/zinc/35/52/81/555355281.db2.gz LFLYGGJAWIJTCR-KAMYIIQDSA-N -1 1 451.570 2.379 50 0 JEAAMM COCCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc(OC)c3)cc2)CC1 ZINC000013352819 555381223 /nfs/dbraw/zinc/38/12/23/555381223.db2.gz LSUMBTFSCVJXQB-UHFFFAOYSA-N -1 1 475.567 2.111 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)cc1OC ZINC000013364491 555388213 /nfs/dbraw/zinc/38/82/13/555388213.db2.gz AZDKDURQRFXEJG-UHFFFAOYSA-N -1 1 488.566 2.046 50 0 JEAAMM O=C(c1cc(S(=O)(=O)[N-]c2ccc(F)cc2)ccc1Cl)N1CCC2(CC1)NC(=O)NC2=O ZINC000009592883 555407707 /nfs/dbraw/zinc/40/77/07/555407707.db2.gz OAKVECCAIHFCSQ-UHFFFAOYSA-N -1 1 480.905 2.094 50 0 JEAAMM COc1cc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)cc(OC)c1OC ZINC000013685830 555579272 /nfs/dbraw/zinc/57/92/72/555579272.db2.gz SAFYHXFHPFGZCH-UHFFFAOYSA-N -1 1 484.552 2.216 50 0 JEAAMM CCOC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC000010556824 555727086 /nfs/dbraw/zinc/72/70/86/555727086.db2.gz AOUCDLTYNYOGFM-HNNXBMFYSA-N -1 1 472.523 2.072 50 0 JEAAMM O=C(C=C1SC(=O)[N-]C1=O)N1CC(=O)N(C2CCCCC2)C[C@H](OCc2ccccc2)C1 ZINC000014539564 555829328 /nfs/dbraw/zinc/82/93/28/555829328.db2.gz DQTVYWREWGDRHA-NPBUNYCVSA-N -1 1 457.552 2.442 50 0 JEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2C)cc1 ZINC000011858313 555838118 /nfs/dbraw/zinc/83/81/18/555838118.db2.gz XNEOXLVCBIXDAT-UHFFFAOYSA-N -1 1 452.510 2.039 50 0 JEAAMM CCN(CC)C(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000012397346 555975330 /nfs/dbraw/zinc/97/53/30/555975330.db2.gz JNOLZYKREVBARE-UHFFFAOYSA-N -1 1 476.574 2.253 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016033975 556118373 /nfs/dbraw/zinc/11/83/73/556118373.db2.gz HBQQTZVYHRMYEF-NZQNYPKQSA-N -1 1 471.872 2.265 50 0 JEAAMM COc1ccc(CCn2c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000017028536 556207362 /nfs/dbraw/zinc/20/73/62/556207362.db2.gz GSRNOWMOYLBHLS-QFIPXVFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000017028536 556207366 /nfs/dbraw/zinc/20/73/66/556207366.db2.gz GSRNOWMOYLBHLS-QFIPXVFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM CCN(CC)S(=O)(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3C)cc2)CC1 ZINC000026147946 556250139 /nfs/dbraw/zinc/25/01/39/556250139.db2.gz FHSMZNHJIOCHSG-UHFFFAOYSA-N -1 1 494.639 2.140 50 0 JEAAMM COc1cc(NC(=O)CN2C(=O)N[C@@]3(C[C@@H](C)CC(C)(C)C3)C2=O)ccc1[N-]S(C)(=O)=O ZINC000029966721 556360810 /nfs/dbraw/zinc/36/08/10/556360810.db2.gz FGBGXKUDWNYJLL-YEJXKQKISA-N -1 1 466.560 2.142 50 0 JEAAMM COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O ZINC000030731533 556370662 /nfs/dbraw/zinc/37/06/62/556370662.db2.gz FDQAOULAVFHKBX-WAABAYLZSA-N -1 1 482.441 2.363 50 0 in-vitro JEAAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1 ZINC000032913149 556537383 /nfs/dbraw/zinc/53/73/83/556537383.db2.gz WLKJXCQPGLUOFK-UHFFFAOYSA-N -1 1 494.577 2.127 50 0 JEAAMM CCOC(=O)N1CCN(c2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2C(=O)[O-])CC1 ZINC000032961606 556578030 /nfs/dbraw/zinc/57/80/30/556578030.db2.gz KWNLHNHNADGVAB-UHFFFAOYSA-N -1 1 493.538 2.481 50 0 JEAAMM Cc1cccc(S(=O)(=O)[N-]c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)c(Br)c2)c1 ZINC000062587327 569612014 /nfs/dbraw/zinc/61/20/14/569612014.db2.gz LQUQSDHKKFZSCT-UHFFFAOYSA-N -1 1 497.414 2.284 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c(C)c1 ZINC000085651768 569713459 /nfs/dbraw/zinc/71/34/59/569713459.db2.gz PHMVKGSPBDWUHS-UHFFFAOYSA-N -1 1 461.565 2.339 50 0 JEAAMM O=C([O-])CCC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])[N@H+]3CCCN(c4ncccn4)CC3)c2c1 ZINC000036352803 569771458 /nfs/dbraw/zinc/77/14/58/569771458.db2.gz CWNWRDILJGXDDA-NRFANRHFSA-N -1 1 466.498 2.099 50 0 JEAAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455905 569797917 /nfs/dbraw/zinc/79/79/17/569797917.db2.gz WMDIZSYASQPQKQ-MRXNPFEDSA-N -1 1 468.853 2.311 50 0 JEAAMM COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3[O-])=NN2)c(OC)c1OC ZINC000101762656 569803659 /nfs/dbraw/zinc/80/36/59/569803659.db2.gz RSFSVQDCOBHXDK-AWEZNQCLSA-N -1 1 472.885 2.349 50 0 JEAAMM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NCCCn3nc4n(c3=O)CCCC4)cc2)ccc1F ZINC000040135663 569817451 /nfs/dbraw/zinc/81/74/51/569817451.db2.gz HYYNVQHUEYXMIJ-UHFFFAOYSA-N -1 1 487.557 2.450 50 0 JEAAMM O=C(COC(=O)CCNC(=O)CCC(=O)c1ccccc1)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000049580898 569848838 /nfs/dbraw/zinc/84/88/38/569848838.db2.gz PTPJQUCJBQOMFU-UHFFFAOYSA-N -1 1 476.432 2.257 50 0 JEAAMM CS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)NC3=NCCS3)c2)cc1 ZINC000003280075 194261649 /nfs/dbraw/zinc/26/16/49/194261649.db2.gz MAOVYVJLWJBLPO-UHFFFAOYSA-N -1 1 473.985 2.377 50 0 JEAAMM CCOC(=O)c1sc2[n-]c(COC(=O)c3nn(C)c(=O)c4ccccc43)nc(=O)c2c1C ZINC000003295158 194269732 /nfs/dbraw/zinc/26/97/32/194269732.db2.gz YOOATVOCGMRAKX-UHFFFAOYSA-N -1 1 454.464 2.074 50 0 JEAAMM COCCNC(=O)CN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000020733164 195211517 /nfs/dbraw/zinc/21/15/17/195211517.db2.gz UXTTXRVFUSUJPU-VWLOTQADSA-N -1 1 480.565 2.253 50 0 JEAAMM Cc1n[nH]cc1CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000058209451 195373461 /nfs/dbraw/zinc/37/34/61/195373461.db2.gz CRWCZZSYWWPJJF-UHFFFAOYSA-N -1 1 455.471 2.430 50 0 JEAAMM C[C@@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000058310819 195377068 /nfs/dbraw/zinc/37/70/68/195377068.db2.gz CSRHKSUOHKOSAI-GFCCVEGCSA-N -1 1 452.330 2.210 50 0 JEAAMM CCCNC(=O)CN1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000033253180 519876842 /nfs/dbraw/zinc/87/68/42/519876842.db2.gz QEZKFVZLWODHRM-UHFFFAOYSA-N -1 1 496.536 2.112 50 0 JEAAMM CCCNC(=O)[C@@H](C)OC(=O)C[N-]S(=O)(=O)c1c(Cl)cc(Br)cc1Cl ZINC000021604885 519888790 /nfs/dbraw/zinc/88/87/90/519888790.db2.gz JZVTZBVLULHCAH-MRVPVSSYSA-N -1 1 476.176 2.492 50 0 JEAAMM CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000016837895 520791738 /nfs/dbraw/zinc/79/17/38/520791738.db2.gz KODXPNLOAYWSLZ-UHFFFAOYSA-N -1 1 470.555 2.448 50 0 JEAAMM CCOc1ccc(C(=O)CCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])cc1 ZINC000016492460 520887095 /nfs/dbraw/zinc/88/70/95/520887095.db2.gz BILIWBVZTLPXCB-UHFFFAOYSA-N -1 1 462.524 2.413 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2cc(Cl)ccc2S(=O)(=O)N2CCOCC2)n1 ZINC000006016362 521344159 /nfs/dbraw/zinc/34/41/59/521344159.db2.gz KGHDXXURFGPYMP-UHFFFAOYSA-N -1 1 487.003 2.128 50 0 JEAAMM CCS(=O)(=O)c1nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)cc2s1 ZINC000033298892 521694809 /nfs/dbraw/zinc/69/48/09/521694809.db2.gz HYDRDSOIJIJJGF-UHFFFAOYSA-N -1 1 453.523 2.336 50 0 JEAAMM COC(=O)C1CCN([C@@H](c2sc3ncnn3c2[O-])c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000022609967 522919627 /nfs/dbraw/zinc/91/96/27/522919627.db2.gz IFLVUSXBINXJKJ-MRXNPFEDSA-N -1 1 462.528 2.497 50 0 JEAAMM CN(Cc1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1 ZINC000008606864 523350290 /nfs/dbraw/zinc/35/02/90/523350290.db2.gz ILQPFMCXGDXMRQ-QGZVFWFLSA-N -1 1 455.536 2.258 50 0 JEAAMM COC(=O)C(=C([O-])C(=O)Nc1cc(OC)ccc1OC)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005398456 523848114 /nfs/dbraw/zinc/84/81/14/523848114.db2.gz KWFXKFABCFKXPW-INIZCTEOSA-N -1 1 459.842 2.470 50 0 JEAAMM COc1ccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cn1 ZINC000012522084 524066730 /nfs/dbraw/zinc/06/67/30/524066730.db2.gz BFVQKLLFPOHNFQ-SFHVURJKSA-N -1 1 467.551 2.443 50 0 JEAAMM Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002212885 525933153 /nfs/dbraw/zinc/93/31/53/525933153.db2.gz NCQONBCWJWMYKO-BKJGLDIHSA-N -1 1 467.909 2.434 50 0 JEAAMM O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000012409537 527286181 /nfs/dbraw/zinc/28/61/81/527286181.db2.gz ZOLFRYITSQLVIV-QGZVFWFLSA-N -1 1 473.489 2.168 50 0 JEAAMM Nc1cc(=O)[n-]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)n1 ZINC000016699210 527440158 /nfs/dbraw/zinc/44/01/58/527440158.db2.gz BFZHPKKIFGAUJI-UHFFFAOYSA-N -1 1 471.992 2.301 50 0 JEAAMM O=S(=O)([N-]c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc(Br)cc1 ZINC000000840835 553793448 /nfs/dbraw/zinc/79/34/48/553793448.db2.gz JKRIBVLEKBRESM-UHFFFAOYSA-N -1 1 461.359 2.271 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132251 554060483 /nfs/dbraw/zinc/06/04/83/554060483.db2.gz XCSBOTNCFSCJRX-XVIHEJCXSA-N -1 1 497.935 2.442 50 0 biogenic JEAAMM O=C([O-])CC[C@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000002229859 554104784 /nfs/dbraw/zinc/10/47/84/554104784.db2.gz YGSTTZBJTMHIQK-SAQZZPNQSA-N -1 1 471.872 2.265 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000002229862 554104821 /nfs/dbraw/zinc/10/48/21/554104821.db2.gz YGSTTZBJTMHIQK-XQNUDUSMSA-N -1 1 471.872 2.265 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000002662818 554275856 /nfs/dbraw/zinc/27/58/56/554275856.db2.gz ZJMZVIPVLQEIBN-UHFFFAOYSA-N -1 1 473.576 2.416 50 0 JEAAMM Cc1cc2c(c(C)c1)NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790325 554683616 /nfs/dbraw/zinc/68/36/16/554683616.db2.gz WDOSHAZEVLFMIE-DOWOIAEBSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1 ZINC000008952689 554836601 /nfs/dbraw/zinc/83/66/01/554836601.db2.gz CMOYGWHRDLUIQS-GMAHTHKFSA-N -1 1 462.550 2.088 50 0 biogenic JEAAMM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3CCN(S(C)(=O)=O)CC3)cc2)cc1 ZINC000009116154 554903483 /nfs/dbraw/zinc/90/34/83/554903483.db2.gz LGECNBMIBZQCKV-UHFFFAOYSA-N -1 1 481.596 2.040 50 0 JEAAMM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(C(=O)Nc2cc(C(N)=O)cc(C(N)=O)c2)cc1 ZINC000009120011 554912320 /nfs/dbraw/zinc/91/23/20/554912320.db2.gz JLZIUQKOZWCVLA-UHFFFAOYSA-N -1 1 470.482 2.385 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3oc(SCC(=O)N4CCNC4=O)nc3c2)cc1 ZINC000009126872 554921258 /nfs/dbraw/zinc/92/12/58/554921258.db2.gz PQCGREQDNWWCJW-UHFFFAOYSA-N -1 1 462.509 2.281 50 0 JEAAMM CCOC(=O)C1C(COC(=O)c2ccccc2[N-]S(C)(=O)=O)=NC(=O)N[C@H]1c1ccccc1 ZINC000009217291 554985818 /nfs/dbraw/zinc/98/58/18/554985818.db2.gz RXFJMNKIHPBXTR-IBGZPJMESA-N -1 1 473.507 2.086 50 0 JEAAMM CCOc1ccc(C(c2c([O-])nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000009327344 555097575 /nfs/dbraw/zinc/09/75/75/555097575.db2.gz NFRLIYVGTNKRGZ-UHFFFAOYSA-N -1 1 472.548 2.002 50 0 JEAAMM O=C(CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCC1 ZINC000009468796 555249477 /nfs/dbraw/zinc/24/94/77/555249477.db2.gz MREBRZYPIROUOT-UHFFFAOYSA-N -1 1 459.524 2.001 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000009488469 555263646 /nfs/dbraw/zinc/26/36/46/555263646.db2.gz IFPSCLKSZIJMIC-NZQNYPKQSA-N -1 1 471.872 2.265 50 0 JEAAMM Nc1nc(SCC(=O)N2CCN(c3ccccc3)CC2)[n-]c(=O)c1NC(=O)c1ccccc1F ZINC000009518081 555312042 /nfs/dbraw/zinc/31/20/42/555312042.db2.gz WGSXIEBWSZKSOP-UHFFFAOYSA-N -1 1 482.541 2.184 50 0 JEAAMM Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000009660346 555364246 /nfs/dbraw/zinc/36/42/46/555364246.db2.gz NATOUURCCCYGIK-UHFFFAOYSA-N -1 1 456.528 2.412 50 0 JEAAMM Cc1cc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n(-c2nc(C)c(C)c(=O)[n-]2)n1 ZINC000009660388 555364264 /nfs/dbraw/zinc/36/42/64/555364264.db2.gz BGIYFDOLGARXEH-UHFFFAOYSA-N -1 1 456.528 2.330 50 0 JEAAMM COCCNC(=O)C1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000013357096 555383658 /nfs/dbraw/zinc/38/36/58/555383658.db2.gz JMTUAZXUGBMVCY-UHFFFAOYSA-N -1 1 459.568 2.411 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)cc1 ZINC000013357783 555384947 /nfs/dbraw/zinc/38/49/47/555384947.db2.gz PPVKQLVVGHCZMM-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCCCC2)c(=O)n3C)c1 ZINC000013357798 555384953 /nfs/dbraw/zinc/38/49/53/555384953.db2.gz LAIWNURCRQAFBB-UHFFFAOYSA-N -1 1 484.578 2.212 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OC[C@H](C(=O)N2CCOCC2)O3)cc1Cl ZINC000009683939 555412702 /nfs/dbraw/zinc/41/27/02/555412702.db2.gz UACKBPYYMXAFGU-LJQANCHMSA-N -1 1 468.915 2.148 50 0 JEAAMM O=C(CSc1[n-]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000011695894 555802666 /nfs/dbraw/zinc/80/26/66/555802666.db2.gz NFAWFQPHUUIAAF-MRXNPFEDSA-N -1 1 491.616 2.305 50 0 JEAAMM O=C(NCCc1nnc2ccccn21)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000011915197 555866180 /nfs/dbraw/zinc/86/61/80/555866180.db2.gz DGBCAHVVZALTEV-UHFFFAOYSA-N -1 1 479.518 2.274 50 0 JEAAMM Cc1cc(NC(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)no1 ZINC000022196371 555884089 /nfs/dbraw/zinc/88/40/89/555884089.db2.gz MJMCZKNBOMVECG-LBPRGKRZSA-N -1 1 485.478 2.137 50 0 JEAAMM Cn1cc(S(=O)(=O)[N-]C[C@H](c2c[nH]c3ccccc32)c2ccccc2Cl)c(=O)n(C)c1=O ZINC000015327707 555899072 /nfs/dbraw/zinc/89/90/72/555899072.db2.gz PELOFEYFFRWHRO-KRWDZBQOSA-N -1 1 472.954 2.329 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cc3c(cc2N2CCCC2)n(C)c(=O)c(=O)n3C)cc1Cl ZINC000015734348 555979701 /nfs/dbraw/zinc/97/97/01/555979701.db2.gz DUCJRLQUCNXDOH-UHFFFAOYSA-N -1 1 478.958 2.300 50 0 JEAAMM Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)c(=O)[nH]1 ZINC000023718213 556085390 /nfs/dbraw/zinc/08/53/90/556085390.db2.gz CPCILMSNKZHSGH-IBGZPJMESA-N -1 1 481.578 2.344 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000023880887 556097447 /nfs/dbraw/zinc/09/74/47/556097447.db2.gz WDIBTXOJBVBCAM-FQEVSTJZSA-N -1 1 487.578 2.195 50 0 JEAAMM CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1 ZINC000013095409 556287420 /nfs/dbraw/zinc/28/74/20/556287420.db2.gz MMMWXWVTIHDRIE-MRXNPFEDSA-N -1 1 463.531 2.336 50 0 JEAAMM CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)CCNS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000028836617 556342547 /nfs/dbraw/zinc/34/25/47/556342547.db2.gz DGJYPEDCBOKOHC-UHFFFAOYSA-N -1 1 483.612 2.347 50 0 JEAAMM NC(=O)COc1cccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)c2)c1 ZINC000030987034 556390622 /nfs/dbraw/zinc/39/06/22/556390622.db2.gz DSAVQGPXDHBMLF-UHFFFAOYSA-N -1 1 483.502 2.375 50 0 JEAAMM O=S(=O)([N-]c1cccc(Br)c1)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 ZINC000031773040 556403831 /nfs/dbraw/zinc/40/38/31/556403831.db2.gz ZXXDMZZZHHXTEI-MRXNPFEDSA-N -1 1 494.410 2.211 50 0 JEAAMM CC1(C)Oc2ccc([N-]S(=O)(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2O1 ZINC000032932333 556547570 /nfs/dbraw/zinc/54/75/70/556547570.db2.gz MKBFXTDBKDGYIR-UHFFFAOYSA-N -1 1 454.526 2.016 50 0 JEAAMM CCOc1ccc(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCOC)c(=O)c3c2)cc1 ZINC000006296663 562937184 /nfs/dbraw/zinc/93/71/84/562937184.db2.gz QTBMVLOAHVHYBE-UHFFFAOYSA-N -1 1 459.524 2.128 50 0 JEAAMM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCC(OC)OC)c(=O)c2c1 ZINC000006181346 569588524 /nfs/dbraw/zinc/58/85/24/569588524.db2.gz WJPXACIZSXXHMN-UHFFFAOYSA-N -1 1 477.514 2.231 50 0 JEAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000008706633 569594568 /nfs/dbraw/zinc/59/45/68/569594568.db2.gz UUKRNDNPPCAVLA-AWEZNQCLSA-N -1 1 466.537 2.022 50 0 JEAAMM CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3cccc(F)c3)cc2C(=O)[O-])CC1 ZINC000035397410 569688134 /nfs/dbraw/zinc/68/81/34/569688134.db2.gz RMNSVMNEIZXHMU-UHFFFAOYSA-N -1 1 451.476 2.499 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCOCC2)c1 ZINC000035399115 569689505 /nfs/dbraw/zinc/68/95/05/569689505.db2.gz KGJDEUHTSQONFX-UHFFFAOYSA-N -1 1 457.552 2.324 50 0 JEAAMM CSc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651797 569713453 /nfs/dbraw/zinc/71/34/53/569713453.db2.gz JFBRFQPOFIJKDE-UHFFFAOYSA-N -1 1 479.605 2.445 50 0 JEAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3cccc(F)c3)ccc21)N1CCOCC1 ZINC000095545245 569727048 /nfs/dbraw/zinc/72/70/48/569727048.db2.gz LTFLRVRRSRNABC-UHFFFAOYSA-N -1 1 465.528 2.252 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O ZINC000101763155 569803780 /nfs/dbraw/zinc/80/37/80/569803780.db2.gz UUMRTDWRZJMUNN-ZDUSSCGKSA-N -1 1 458.858 2.046 50 0 JEAAMM COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc(OC)c1OC ZINC000101763101 569803934 /nfs/dbraw/zinc/80/39/34/569803934.db2.gz MWZRNYXISFYSIO-AWEZNQCLSA-N -1 1 472.885 2.349 50 0 JEAAMM COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2)cc(OC)c1OC ZINC000101763107 569804032 /nfs/dbraw/zinc/80/40/32/569804032.db2.gz MWZRNYXISFYSIO-CQSZACIVSA-N -1 1 472.885 2.349 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101765110 569804108 /nfs/dbraw/zinc/80/41/08/569804108.db2.gz PROACGHOAQRVJH-GOSISDBHSA-N -1 1 478.505 2.395 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@H]32)C1=O ZINC000169686869 569871360 /nfs/dbraw/zinc/87/13/60/569871360.db2.gz FKQGQKFCWZBUIC-RXFWQSSRSA-N -1 1 471.517 2.219 50 0 JEAAMM COc1cc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471239 570099379 /nfs/dbraw/zinc/09/93/79/570099379.db2.gz OGLIWLYSHDLESD-CQSZACIVSA-N -1 1 471.466 2.004 50 0 JEAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000003348320 194294797 /nfs/dbraw/zinc/29/47/97/194294797.db2.gz GUQPJCIWNBFRNE-UHFFFAOYSA-N -1 1 489.575 2.464 50 0 JEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@H]2CC(=O)N(c3ccc(OC)cc3)C2)n1 ZINC000009660377 194855614 /nfs/dbraw/zinc/85/56/14/194855614.db2.gz XCPQRUOQPAHHFC-HNNXBMFYSA-N -1 1 450.499 2.217 50 0 JEAAMM Cc1ccc(NC(=O)C=C2CC(=O)NC(=O)N2)cc1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000009962883 195039857 /nfs/dbraw/zinc/03/98/57/195039857.db2.gz CZMXOWYIVPBVDY-UHFFFAOYSA-N -1 1 493.339 2.116 50 0 JEAAMM CCc1ccc2c(c1)[C@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000012883824 195169754 /nfs/dbraw/zinc/16/97/54/195169754.db2.gz FVWWFMQCZSVIQM-GGISIDAXSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM COc1c2c(cc3c1[C@H](c1c([O-])n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)N(C)CC3)OCO2 ZINC000020756730 195215897 /nfs/dbraw/zinc/21/58/97/195215897.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N -1 1 471.897 2.210 50 0 biogenic JEAAMM COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)cc2C)cc1 ZINC000021712791 195319941 /nfs/dbraw/zinc/31/99/41/195319941.db2.gz MYDYFOZLIJDTQM-FQEVSTJZSA-N -1 1 459.568 2.471 50 0 JEAAMM COCCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1 ZINC000021712768 195320023 /nfs/dbraw/zinc/32/00/23/195320023.db2.gz OKUASLZVMXBGKH-FQEVSTJZSA-N -1 1 459.568 2.471 50 0 JEAAMM CCc1cccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCCC2)c(=O)n3C)c1 ZINC000033281558 521771443 /nfs/dbraw/zinc/77/14/43/521771443.db2.gz MISCFAUIAGAGBA-UHFFFAOYSA-N -1 1 498.605 2.466 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCCC1)CN(C(=O)c1cnc(C)cn1)CC2 ZINC000012279062 521789567 /nfs/dbraw/zinc/78/95/67/521789567.db2.gz OTDJQRCOXBXEAS-UHFFFAOYSA-N -1 1 478.596 2.443 50 0 JEAAMM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020412311 521889007 /nfs/dbraw/zinc/88/90/07/521889007.db2.gz SJAKYYQBNZKBOE-KRWDZBQOSA-N -1 1 457.870 2.199 50 0 biogenic JEAAMM CC[C@@H](Cc1ccccc1)NC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000006181048 522634618 /nfs/dbraw/zinc/63/46/18/522634618.db2.gz KUINXMZFOMRNJI-SFHVURJKSA-N -1 1 469.563 2.300 50 0 JEAAMM COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCc5ccccc5C4)[n-]c(=O)c32)c(OC)c1 ZINC000012409214 524591152 /nfs/dbraw/zinc/59/11/52/524591152.db2.gz NZMVJPDICTZXJY-QGZVFWFLSA-N -1 1 475.505 2.414 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c(C)c1 ZINC000033281470 525305568 /nfs/dbraw/zinc/30/55/68/525305568.db2.gz TYCRUJPIPYJSQG-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1C ZINC000033281483 525305729 /nfs/dbraw/zinc/30/57/29/525305729.db2.gz MILNHTXUYOKRMQ-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM O=C(CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[n-]n21)Nc1ccc2c(c1)OCO2 ZINC000021537514 527051373 /nfs/dbraw/zinc/05/13/73/527051373.db2.gz KZMSQMSVRGVPBQ-UHFFFAOYSA-N -1 1 465.447 2.273 50 0 JEAAMM O=C1NC(=S)NC1=Cc1cc(I)cc(I)c1[O-] ZINC000016512160 527057423 /nfs/dbraw/zinc/05/74/23/527057423.db2.gz OZRRUYWVCBIMAN-FARCUNLSSA-N -1 1 472.045 2.358 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc2c(=O)n(CCC(=O)N2CCCCC2)c1=O ZINC000033281548 527104906 /nfs/dbraw/zinc/10/49/06/527104906.db2.gz PJWQFIBVYWADNT-UHFFFAOYSA-N -1 1 488.541 2.043 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2ccc(C)c3C)cc1 ZINC000002130894 554060210 /nfs/dbraw/zinc/06/02/10/554060210.db2.gz WJKVOLAHPVLOCG-PTNLABRWSA-N -1 1 477.517 2.097 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000002134638 554061504 /nfs/dbraw/zinc/06/15/04/554061504.db2.gz SJKJSERKFFLCHQ-NARGUJOISA-N -1 1 467.909 2.434 50 0 biogenic JEAAMM Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002212888 554096322 /nfs/dbraw/zinc/09/63/22/554096322.db2.gz NCQONBCWJWMYKO-DOGKRZLPSA-N -1 1 467.909 2.434 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000002229861 554104809 /nfs/dbraw/zinc/10/48/09/554104809.db2.gz YGSTTZBJTMHIQK-VGHKVXAASA-N -1 1 471.872 2.265 50 0 JEAAMM CCCNC(=O)NC(=O)COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)c1 ZINC000002651711 554267704 /nfs/dbraw/zinc/26/77/04/554267704.db2.gz RNXVKBAIHXCVRE-UHFFFAOYSA-N -1 1 455.439 2.158 50 0 JEAAMM CCCc1cc2c(nc(C)n([N-]C(=O)c3c(I)cnn3C)c2=O)s1 ZINC000002778239 554340709 /nfs/dbraw/zinc/34/07/09/554340709.db2.gz IKKYKIUCSPFVNL-UHFFFAOYSA-N -1 1 457.297 2.441 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000008789868 554682787 /nfs/dbraw/zinc/68/27/87/554682787.db2.gz WAOXBBSUUZMITJ-NZQNYPKQSA-N -1 1 453.882 2.125 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790209 554683290 /nfs/dbraw/zinc/68/32/90/554683290.db2.gz PFCVEHICCXMSED-UJAPCULTSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000008790771 554684072 /nfs/dbraw/zinc/68/40/72/554684072.db2.gz PNCPJPIDFFSVIQ-GHCZAOPSSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM O=C(c1ccco1)N1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccc(F)cc3)ccn2)CC1 ZINC000009152249 554940117 /nfs/dbraw/zinc/94/01/17/554940117.db2.gz JNVHKXMSFZJFIG-UHFFFAOYSA-N -1 1 458.471 2.213 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)cc1C(=O)N1CCCCC1 ZINC000009191858 554964288 /nfs/dbraw/zinc/96/42/88/554964288.db2.gz VGMDXEIVBRYSJL-UHFFFAOYSA-N -1 1 458.540 2.313 50 0 JEAAMM O=c1[nH]c(=O)n(-c2ccccc2)c([O-])c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(-c3ccccc3)c(=O)c21 ZINC000009235680 555009649 /nfs/dbraw/zinc/00/96/49/555009649.db2.gz PCPXIEKNSOKNRZ-LJQANCHMSA-N -1 1 494.463 2.357 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCc2ccccc2[C@@H]1[C@@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009453413 555224857 /nfs/dbraw/zinc/22/48/57/555224857.db2.gz ILUFYXQHIHGYCH-HRFSGMKKSA-N -1 1 485.544 2.384 50 0 JEAAMM O=C(NCc1nnc2ccccn21)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1 ZINC000009468821 555249427 /nfs/dbraw/zinc/24/94/27/555249427.db2.gz PMWAACAEGABHDJ-UHFFFAOYSA-N -1 1 451.464 2.189 50 0 JEAAMM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1 ZINC000009490560 555266358 /nfs/dbraw/zinc/26/63/58/555266358.db2.gz BEBHVYWAGVYDQP-MRXNPFEDSA-N -1 1 459.499 2.401 50 0 JEAAMM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@H]3CCCO3)c(=O)c2c1 ZINC000009490560 555266361 /nfs/dbraw/zinc/26/63/61/555266361.db2.gz BEBHVYWAGVYDQP-MRXNPFEDSA-N -1 1 459.499 2.401 50 0 JEAAMM NC(=O)[C@H](NC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1)c1ccccc1 ZINC000009516548 555308523 /nfs/dbraw/zinc/30/85/23/555308523.db2.gz UUBFWDLPPTZUNJ-TZIWHRDSSA-N -1 1 493.589 2.456 50 0 JEAAMM Nc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1 ZINC000009518200 555312515 /nfs/dbraw/zinc/31/25/15/555312515.db2.gz VLWPHXSDIWAXKC-UHFFFAOYSA-N -1 1 475.433 2.342 50 0 JEAAMM CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)Cc2sc(N3CCCCC3)nc2[O-])c1 ZINC000009536658 555330163 /nfs/dbraw/zinc/33/01/63/555330163.db2.gz JYUUXYDTUFMYCT-KRWDZBQOSA-N -1 1 473.599 2.144 50 0 JEAAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)n1 ZINC000009660374 555364346 /nfs/dbraw/zinc/36/43/46/555364346.db2.gz ZSALHKZWZUSDLT-OAHLLOKOSA-N -1 1 450.499 2.217 50 0 JEAAMM CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CC(=O)N1CCCCCC1)c(=O)n2C ZINC000013357666 555384691 /nfs/dbraw/zinc/38/46/91/555384691.db2.gz GSLCFQOCCHMPCX-UHFFFAOYSA-N -1 1 498.605 2.466 50 0 JEAAMM CCc1ccc(S(=O)(=O)[N-]c2ccccc2Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000013365241 555388544 /nfs/dbraw/zinc/38/85/44/555388544.db2.gz SWJHLVSMWLDNRZ-UHFFFAOYSA-N -1 1 485.591 2.485 50 0 JEAAMM CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000009714644 555444244 /nfs/dbraw/zinc/44/42/44/555444244.db2.gz KFOIMEZCUSFLNA-UHFFFAOYSA-N -1 1 483.612 2.363 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)C3=NNC(=O)CC3)ccc2N2CCCC2)cc1 ZINC000009613355 555448976 /nfs/dbraw/zinc/44/89/76/555448976.db2.gz LECHANCUQMHDPB-UHFFFAOYSA-N -1 1 471.539 2.301 50 0 JEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)N(CC(=O)OC)C(=O)CS3)cc1 ZINC000020560485 555811358 /nfs/dbraw/zinc/81/13/58/555811358.db2.gz WXBSMGLHGSHSIJ-UHFFFAOYSA-N -1 1 464.521 2.276 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1)CN(C(=O)c1cnc(C)cn1)CC2 ZINC000011783550 555814491 /nfs/dbraw/zinc/81/44/91/555814491.db2.gz HBOYRPBLNAUQED-UHFFFAOYSA-N -1 1 486.575 2.310 50 0 JEAAMM O=C(C=C1SC(=O)[N-]C1=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1 ZINC000014539565 555829391 /nfs/dbraw/zinc/82/93/91/555829391.db2.gz DQTVYWREWGDRHA-FUDBJYBQSA-N -1 1 457.552 2.442 50 0 JEAAMM C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(NC(=O)C(F)(F)F)cc3)cc2)C1=O ZINC000011904160 555852693 /nfs/dbraw/zinc/85/26/93/555852693.db2.gz QZTMUESVWNJVKU-NSHDSACASA-N -1 1 491.469 2.301 50 0 JEAAMM Nc1nc(SCC(=O)NCc2ccc3c(c2)OCO3)[n-]c(=O)c1NC(=O)c1ccc(Cl)cc1 ZINC000012140424 555917825 /nfs/dbraw/zinc/91/78/25/555917825.db2.gz USOUTFCYLFPIJP-UHFFFAOYSA-N -1 1 487.925 2.395 50 0 JEAAMM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Br)ccc1[O-] ZINC000012918403 556137297 /nfs/dbraw/zinc/13/72/97/556137297.db2.gz DECFTWNRPCZFPK-UHFFFAOYSA-N -1 1 455.330 2.106 50 0 JEAAMM COc1cc(=O)[n-]c(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccs2)n1 ZINC000024992516 556171275 /nfs/dbraw/zinc/17/12/75/556171275.db2.gz PMTXEQPOCIOTIH-OAQYLSRUSA-N -1 1 456.524 2.443 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000016956685 556187564 /nfs/dbraw/zinc/18/75/64/556187564.db2.gz XRJZRPZEJUOIBO-INIZCTEOSA-N -1 1 484.509 2.399 50 0 JEAAMM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)c2)cc1 ZINC000017127005 556220930 /nfs/dbraw/zinc/22/09/30/556220930.db2.gz PFKSBTJFQHLUMO-UHFFFAOYSA-N -1 1 473.576 2.416 50 0 JEAAMM CCOC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)CC1 ZINC000017169391 556230814 /nfs/dbraw/zinc/23/08/14/556230814.db2.gz VGFUCTVRQWLSOR-UHFFFAOYSA-N -1 1 472.523 2.072 50 0 JEAAMM CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@@H](C)O)cc3)cc2)CC1 ZINC000013075580 556277103 /nfs/dbraw/zinc/27/71/03/556277103.db2.gz IVCRMBNIQLWFEC-QZTJIDSGSA-N -1 1 489.594 2.250 50 0 JEAAMM NC(=O)c1ccn(-c2cccc([N-]S(=O)(=O)c3ccc(C(=O)NCC(F)(F)F)cc3)c2)n1 ZINC000032932370 556547454 /nfs/dbraw/zinc/54/74/54/556547454.db2.gz WHUWTPSQWMLZJU-UHFFFAOYSA-N -1 1 467.429 2.064 50 0 JEAAMM C[C@H]1CN(C(=O)C2CC2)c2cc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)ccc2S1 ZINC000032944036 556556317 /nfs/dbraw/zinc/55/63/17/556556317.db2.gz DHPBWYJGYFLNKF-LBPRGKRZSA-N -1 1 467.594 2.372 50 0 JEAAMM O=C(COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000008693819 562954489 /nfs/dbraw/zinc/95/44/89/562954489.db2.gz NRPZRXWRAHDJBB-UHFFFAOYSA-N -1 1 496.488 2.189 50 0 aggregator JEAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccccc3C)cc2c1=O)OC ZINC000006181298 569588579 /nfs/dbraw/zinc/58/85/79/569588579.db2.gz LEKJWWPYUCFAIF-UHFFFAOYSA-N -1 1 459.524 2.010 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2cccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)c2)c1 ZINC000035380009 569686692 /nfs/dbraw/zinc/68/66/92/569686692.db2.gz YTKNOWLNQXIVIR-UHFFFAOYSA-N -1 1 470.595 2.176 50 0 JEAAMM O=C(CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[n-]1)N1CCCC1 ZINC000071765048 569697369 /nfs/dbraw/zinc/69/73/69/569697369.db2.gz AMDUZJMRVNUXCM-UHFFFAOYSA-N -1 1 458.359 2.492 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)cc1C ZINC000085651779 569713400 /nfs/dbraw/zinc/71/34/00/569713400.db2.gz CEAXAZZNTAKOJY-UHFFFAOYSA-N -1 1 461.565 2.339 50 0 JEAAMM Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1C ZINC000085651719 569713491 /nfs/dbraw/zinc/71/34/91/569713491.db2.gz UERZBOCKPYAEMN-UHFFFAOYSA-N -1 1 461.565 2.339 50 0 JEAAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc2c(c1)sc(=O)n2CC(=O)N1CCOCC1 ZINC000085651845 569713593 /nfs/dbraw/zinc/71/35/93/569713593.db2.gz AUOHWXVFBXCJCH-UHFFFAOYSA-N -1 1 465.528 2.170 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101765152 569804229 /nfs/dbraw/zinc/80/42/29/569804229.db2.gz MMLVXXGWOAZDGG-KRWDZBQOSA-N -1 1 494.504 2.101 50 0 JEAAMM COC(=O)c1cc(N2CCOCC2)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(C)=O ZINC000040040322 569814727 /nfs/dbraw/zinc/81/47/27/569814727.db2.gz PAPWRWMWEOUDSW-UHFFFAOYSA-N -1 1 459.524 2.020 50 0 JEAAMM CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)[N-]C(=O)N(Cc3ccc(C)cc3)C2=O)[C@H]1C ZINC000245327815 570065480 /nfs/dbraw/zinc/06/54/80/570065480.db2.gz RMPGLVRBTBTYEP-PUAOIOHZSA-N -1 1 459.506 2.039 50 0 JEAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1)NC[C@@H]1CCCO1 ZINC000009335521 194696739 /nfs/dbraw/zinc/69/67/39/194696739.db2.gz IALQHZHIVIUMGC-HNNXBMFYSA-N -1 1 454.451 2.218 50 0 JEAAMM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC(NS(C)(=O)=O)CC3)c2)cc1 ZINC000009853508 194995859 /nfs/dbraw/zinc/99/58/59/194995859.db2.gz ACJHKABLYJTKRF-UHFFFAOYSA-N -1 1 481.596 2.040 50 0 JEAAMM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2[nH]1 ZINC000009861620 195002078 /nfs/dbraw/zinc/00/20/78/195002078.db2.gz CYCQQZFDCSHUIP-UHFFFAOYSA-N -1 1 450.542 2.222 50 0 JEAAMM O=C([N-]N1S(=O)(=O)c2ccccc2S1(=O)=O)c1ccc(OCc2ccc(F)cc2)cc1 ZINC000020662965 195196391 /nfs/dbraw/zinc/19/63/91/195196391.db2.gz ZNXHVMCGZHXDDV-UHFFFAOYSA-N -1 1 462.480 2.443 50 0 JEAAMM COc1c2c(cc3c1[C@@H](c1c([O-])n(-c4ccc(Cl)cc4)c(=O)n(C)c1=O)N(C)CC3)OCO2 ZINC000020756735 195215837 /nfs/dbraw/zinc/21/58/37/195215837.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N -1 1 471.897 2.210 50 0 biogenic JEAAMM CCOC(=O)c1ccc(-n2c(=O)[nH]c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000020756343 195215853 /nfs/dbraw/zinc/21/58/53/195215853.db2.gz CSJPZXNBOSNJRE-OAQYLSRUSA-N -1 1 476.489 2.133 50 0 biogenic JEAAMM COc1cccc(CNC(=O)CSc2nc(-c3ccc4c(c3)OCO4)nc3cc(=O)[n-]n32)c1 ZINC000021911361 195329421 /nfs/dbraw/zinc/32/94/21/195329421.db2.gz OYCAMLVXOHQYBC-UHFFFAOYSA-N -1 1 465.491 2.230 50 0 JEAAMM C[C@H]1C(=O)NCCN1C(=O)c1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2)c1 ZINC000058310822 195376866 /nfs/dbraw/zinc/37/68/66/195376866.db2.gz CSRHKSUOHKOSAI-LBPRGKRZSA-N -1 1 452.330 2.210 50 0 JEAAMM CCOCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O ZINC000006181035 519893742 /nfs/dbraw/zinc/89/37/42/519893742.db2.gz HQPYSAJEGKRXOJ-UHFFFAOYSA-N -1 1 455.536 2.436 50 0 JEAAMM CCOc1ccc(C(c2c([O-])nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1 ZINC000016225425 520928675 /nfs/dbraw/zinc/92/86/75/520928675.db2.gz ZSUZVFBHXZUIOQ-UHFFFAOYSA-N -1 1 476.580 2.308 50 0 JEAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OCC ZINC000014867951 521210676 /nfs/dbraw/zinc/21/06/76/521210676.db2.gz QNONAZOEJAPBMK-UHFFFAOYSA-N -1 1 483.612 2.221 50 0 JEAAMM COC(=O)C1CCN([C@H](c2sc3ncnn3c2[O-])c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000022609964 522922675 /nfs/dbraw/zinc/92/26/75/522922675.db2.gz IFLVUSXBINXJKJ-INIZCTEOSA-N -1 1 462.528 2.497 50 0 JEAAMM COCCNC(=O)[C@H]1CCCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)C1 ZINC000021706716 523919745 /nfs/dbraw/zinc/91/97/45/523919745.db2.gz CKNBILUPFJAJJC-IBGZPJMESA-N -1 1 459.568 2.411 50 0 JEAAMM COc1ccc(CNC(=O)c2ccc(NC(=O)Cc3sc(N4CCCC4)nc3[O-])cc2)cn1 ZINC000012522085 524066662 /nfs/dbraw/zinc/06/66/62/524066662.db2.gz BFVQKLLFPOHNFQ-GOSISDBHSA-N -1 1 467.551 2.443 50 0 JEAAMM Cc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2)c1 ZINC000002995149 524721763 /nfs/dbraw/zinc/72/17/63/524721763.db2.gz MGQAXGAXCSBKFP-UHFFFAOYSA-N -1 1 475.548 2.461 50 0 JEAAMM C[C@H]1Oc2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N4CCCCC4)c3)cc2NC1=O ZINC000012417133 525065206 /nfs/dbraw/zinc/06/52/06/525065206.db2.gz NIBHQOGQHPWJCS-CQSZACIVSA-N -1 1 465.553 2.381 50 0 JEAAMM Cc1c2c(ccc1Cl)[C@]1(N[C@H](CCC(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000002444429 554211931 /nfs/dbraw/zinc/21/19/31/554211931.db2.gz NCQONBCWJWMYKO-SYSFZUQMSA-N -1 1 467.909 2.434 50 0 JEAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3cccc(F)c3)[n-]c2=O)cc1OC ZINC000002712606 554298082 /nfs/dbraw/zinc/29/80/82/554298082.db2.gz HRYACVOYKLYKJK-UHFFFAOYSA-N -1 1 473.486 2.492 50 0 JEAAMM CCc1ccc2c(c1)[C@@]1(N[C@@H](CCC(=O)[O-])[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000008790602 554684066 /nfs/dbraw/zinc/68/40/66/554684066.db2.gz FVWWFMQCZSVIQM-IYCJUYGXSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM O=C(c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O)N1CCC2(CC1)OCCO2 ZINC000008813185 554695416 /nfs/dbraw/zinc/69/54/16/554695416.db2.gz ICSNJVNGEMOLAR-UHFFFAOYSA-N -1 1 487.509 2.447 50 0 JEAAMM CCCn1c(=O)n(C)c(=O)c2c(SCC(=O)[N-]C(=O)c3ccc(OC)cc3)nc(C(C)C)nc21 ZINC000009125866 554918901 /nfs/dbraw/zinc/91/89/01/554918901.db2.gz YFDKDEQTERXWOZ-UHFFFAOYSA-N -1 1 485.566 2.081 50 0 JEAAMM COCCN1C(=O)C(=CNc2nnc(-c3ccccc3)c(-c3ccccc3)n2)C(=O)[N-]C1=S ZINC000009282959 555053193 /nfs/dbraw/zinc/05/31/93/555053193.db2.gz UOLNYXMZMHJGGP-VKAVYKQESA-N -1 1 460.519 2.391 50 0 JEAAMM O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009367460 555129634 /nfs/dbraw/zinc/12/96/34/555129634.db2.gz YVMMBRCFDMOEKR-UHFFFAOYSA-N -1 1 478.490 2.487 50 0 JEAAMM C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1 ZINC000009467872 555246010 /nfs/dbraw/zinc/24/60/10/555246010.db2.gz SDHGBVHRSQDTFS-OAHLLOKOSA-N -1 1 460.508 2.426 50 0 JEAAMM C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCCC1 ZINC000009467869 555246019 /nfs/dbraw/zinc/24/60/19/555246019.db2.gz SDHGBVHRSQDTFS-HNNXBMFYSA-N -1 1 460.508 2.426 50 0 JEAAMM COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cnccn2)c1 ZINC000009492635 555272903 /nfs/dbraw/zinc/27/29/03/555272903.db2.gz RLVJAINCEZDPEA-UHFFFAOYSA-N -1 1 469.523 2.375 50 0 JEAAMM CC(=O)Nc1nc(SCC(=O)Nc2nnc(C)s2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1 ZINC000009518269 555312972 /nfs/dbraw/zinc/31/29/72/555312972.db2.gz YOJGVTBYDLRVPT-UHFFFAOYSA-N -1 1 477.503 2.010 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)N1CCN(c2ncccn2)CC1 ZINC000009645033 555357789 /nfs/dbraw/zinc/35/77/89/555357789.db2.gz PYBGDZDCRWUOKF-UHFFFAOYSA-N -1 1 495.561 2.401 50 0 JEAAMM Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)OC[C@H](C(=O)N1CCOCC1)O2 ZINC000009683785 555412430 /nfs/dbraw/zinc/41/24/30/555412430.db2.gz NAVFFRBSKRZVKY-LJQANCHMSA-N -1 1 452.916 2.448 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)[C@H](C)NC(N)=O)ccc2N2CCCC2)cc1 ZINC000009612433 555445577 /nfs/dbraw/zinc/44/55/77/555445577.db2.gz WJZSSHSMKLEZOV-AWEZNQCLSA-N -1 1 461.544 2.092 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)NCc1ccc(NC(=O)c2ccco2)cc1 ZINC000011535318 555786066 /nfs/dbraw/zinc/78/60/66/555786066.db2.gz PVZJRFCZUXRYQH-UHFFFAOYSA-N -1 1 465.510 2.009 50 0 JEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1 ZINC000011906460 555854473 /nfs/dbraw/zinc/85/44/73/555854473.db2.gz NOJYOCDMUDAEGV-UHFFFAOYSA-N -1 1 466.537 2.347 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCCC1)CN(C(=O)c1ccnn1C)CC2 ZINC000012127057 555910621 /nfs/dbraw/zinc/91/06/21/555910621.db2.gz QHQORZCDSZXPMS-UHFFFAOYSA-N -1 1 466.585 2.078 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1cccc(F)c1)CN(C(=O)c1csnn1)CC2 ZINC000012283564 555948967 /nfs/dbraw/zinc/94/89/67/555948967.db2.gz GYAKWMPWTGQBNB-UHFFFAOYSA-N -1 1 496.567 2.202 50 0 JEAAMM O=C(Nc1ccc2c(c1)OCO2)[C@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000012391352 555974651 /nfs/dbraw/zinc/97/46/51/555974651.db2.gz SDHVXNVLQXLGAX-INIZCTEOSA-N -1 1 459.462 2.126 50 0 JEAAMM COCCNC(=O)CNC(=O)Cc1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000012584195 556081647 /nfs/dbraw/zinc/08/16/47/556081647.db2.gz IULQQCRZIBATFU-UHFFFAOYSA-N -1 1 455.536 2.062 50 0 JEAAMM O=C(CCN1C(=O)c2ccccc2C1=O)c1[nH][n-]c2c(O)n(-c3cc(Cl)cc(Cl)c3)c(=O)c1-2 ZINC000016037754 556120216 /nfs/dbraw/zinc/12/02/16/556120216.db2.gz WIONQHDRMJBMKS-AEFFLSMTSA-N -1 1 485.283 2.066 50 0 JEAAMM O=C([O-])CC[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000012884405 556123977 /nfs/dbraw/zinc/12/39/77/556123977.db2.gz PNCPJPIDFFSVIQ-HMSHQKHKSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM COc1cc(=O)[n-]c(NC(=O)CN2CCc3cc(OC)c(OC)cc3[C@H]2c2cccs2)n1 ZINC000024992519 556171176 /nfs/dbraw/zinc/17/11/76/556171176.db2.gz PMTXEQPOCIOTIH-NRFANRHFSA-N -1 1 456.524 2.443 50 0 JEAAMM CCN(C(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000025052726 556175274 /nfs/dbraw/zinc/17/52/74/556175274.db2.gz FMXVMDBBRFLINC-LPHOPBHVSA-N -1 1 494.591 2.068 50 0 JEAAMM C[C@@H]1OC(C)(C)O[C@@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000013133213 556359118 /nfs/dbraw/zinc/35/91/18/556359118.db2.gz FJTPXNZVTDBLEX-NOLJZWGESA-N -1 1 470.530 2.130 50 0 JEAAMM C[C@@H]1OC(C)(C)O[C@H]1[C@@H]1CNc2nc(NC(=O)C(C)(C)C)[n-]c(=O)c2N1C(=O)c1cccnc1 ZINC000013133215 556359584 /nfs/dbraw/zinc/35/95/84/556359584.db2.gz FJTPXNZVTDBLEX-DUVNUKRYSA-N -1 1 470.530 2.130 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1Cl ZINC000031772951 556403519 /nfs/dbraw/zinc/40/35/19/556403519.db2.gz IHRILGXLKIAQFT-OAHLLOKOSA-N -1 1 479.985 2.110 50 0 JEAAMM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)N3CCOCC3)c(=O)c2c1 ZINC000006181342 569588411 /nfs/dbraw/zinc/58/84/11/569588411.db2.gz WQYKOZKTTIWIRT-UHFFFAOYSA-N -1 1 459.499 2.355 50 0 JEAAMM O=c1sc2cc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)ccc2n1Cc1ccccc1 ZINC000064727884 569625072 /nfs/dbraw/zinc/62/50/72/569625072.db2.gz YKJIKQARKKXLHJ-UHFFFAOYSA-N -1 1 480.527 2.442 50 0 JEAAMM CCOC(=O)[C@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(OC)cc2)C1 ZINC000064843630 569638178 /nfs/dbraw/zinc/63/81/78/569638178.db2.gz XYYHWCDFKGEFOI-AWEZNQCLSA-N -1 1 463.512 2.369 50 0 JEAAMM CC(C)Cn1c2ccc(-c3noc(C[N-]S(=O)(=O)c4ccc(F)cc4)n3)cc2[nH]c(=O)c1=O ZINC000064890885 569643853 /nfs/dbraw/zinc/64/38/53/569643853.db2.gz SSFOSCAFSWCGKX-UHFFFAOYSA-N -1 1 473.486 2.013 50 0 JEAAMM CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc3onc(C(=O)N4CCOCC4)c3c2)cc1 ZINC000065115442 569665590 /nfs/dbraw/zinc/66/55/90/569665590.db2.gz FXQDYIOHDMTIRI-UHFFFAOYSA-N -1 1 459.480 2.278 50 0 JEAAMM Cc1nnsc1C(=O)[N-]c1nnc(SCC(=O)NCc2ccc3c(c2)OCO3)s1 ZINC000070634949 569695339 /nfs/dbraw/zinc/69/53/39/569695339.db2.gz BTIWENQQSFFYOD-UHFFFAOYSA-N -1 1 450.527 2.088 50 0 JEAAMM COc1ccc2c(c1)c([C@H](C(=O)[O-])[N@H+]1CCCN(c3ncccn3)CC1)cn2CCC(=O)[O-] ZINC000036358243 569772105 /nfs/dbraw/zinc/77/21/05/569772105.db2.gz MNAYVMLQPXIHLS-OAQYLSRUSA-N -1 1 453.499 2.253 50 0 JEAAMM CCOc1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456350 569798149 /nfs/dbraw/zinc/79/81/49/569798149.db2.gz YEZSLQKRBCCWLP-LJQANCHMSA-N -1 1 464.478 2.336 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456159 569798172 /nfs/dbraw/zinc/79/81/72/569798172.db2.gz UUWRFQKVEUKXIC-GOSISDBHSA-N -1 1 494.504 2.014 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cc(OC)ccc1OC ZINC000101765113 569804255 /nfs/dbraw/zinc/80/42/55/569804255.db2.gz SSGAOXQCVWXGMJ-IBGZPJMESA-N -1 1 478.505 2.395 50 0 JEAAMM COc1ccc2c(c1OC)C(=O)O[C@@H]2CC(=O)Nc1ccc(N2CCN(C)CC2)c(C(=O)[O-])c1 ZINC000218209938 569883005 /nfs/dbraw/zinc/88/30/05/569883005.db2.gz KFHHIYKXBDNJCW-LJQANCHMSA-N -1 1 469.494 2.394 50 0 JEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1I ZINC000001063519 194013138 /nfs/dbraw/zinc/01/31/38/194013138.db2.gz DWPDKKNBGLSKMA-UHFFFAOYSA-N -1 1 496.348 2.496 50 0 JEAAMM NC(=O)[C@H]1Cc2ccccc2CN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000012734086 195099906 /nfs/dbraw/zinc/09/99/06/195099906.db2.gz KORNESDDOKDRSF-OAQYLSRUSA-N -1 1 493.541 2.311 50 0 JEAAMM CCCc1cc(=O)[n-]c(SCC(=O)NCCN2C(=O)SC(=Cc3cccnc3)C2=O)n1 ZINC000096477529 130099179 /nfs/dbraw/zinc/09/91/79/130099179.db2.gz NBRAXJQHZQNGPL-OQLLNIDSSA-N -1 1 459.553 2.062 50 0 JEAAMM Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c(C)c1 ZINC000033281491 524308158 /nfs/dbraw/zinc/30/81/58/524308158.db2.gz OMTWJROBKHQXFT-UHFFFAOYSA-N -1 1 498.605 2.439 50 0 JEAAMM O=C(NCCN1CCOCC1)C1CCN(c2nc(=O)c3scc(-c4ccccc4F)c3[n-]2)CC1 ZINC000049421101 526317078 /nfs/dbraw/zinc/31/70/78/526317078.db2.gz SYSGDGRAQKPLCR-UHFFFAOYSA-N -1 1 485.585 2.456 50 0 JEAAMM COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(=O)[O-])N[C@]32C(=O)Nc3c2cc(Cl)cc3C)cc1 ZINC000002132249 554060499 /nfs/dbraw/zinc/06/04/99/554060499.db2.gz XCSBOTNCFSCJRX-WKVINZIJSA-N -1 1 497.935 2.442 50 0 biogenic JEAAMM COc1ccc(S(=O)(=O)N2CCN(C(=O)CCc3c(C)c4ccc([O-])cc4oc3=O)CC2)cc1 ZINC000002193238 554088342 /nfs/dbraw/zinc/08/83/42/554088342.db2.gz FZUYVRDNZIIWGC-UHFFFAOYSA-N -1 1 486.546 2.281 50 0 JEAAMM COc1cc([C@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O ZINC000002566164 554236278 /nfs/dbraw/zinc/23/62/78/554236278.db2.gz SEBFKMXJBCUCAI-YFJHUXEUSA-N -1 1 482.441 2.363 50 0 endogenous,in-man JEAAMM CCc1cccc2c1NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790073 554683061 /nfs/dbraw/zinc/68/30/61/554683061.db2.gz DLHWMJLGALCQLF-VLMJQKPGSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM Cc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)[N-]C(=O)c2ccc(C(C)(C)C)cc2)cc1 ZINC000009120515 554913547 /nfs/dbraw/zinc/91/35/47/554913547.db2.gz NEMVNFDBGNMOAE-UHFFFAOYSA-N -1 1 460.552 2.413 50 0 JEAAMM Cc1cc([N-]S(=O)(=O)c2cc3c(cc2C)n(C)c(=O)c(=O)n3C)ccc1Br ZINC000009153141 554941945 /nfs/dbraw/zinc/94/19/45/554941945.db2.gz WNJAXBUZUQVULK-UHFFFAOYSA-N -1 1 452.330 2.417 50 0 JEAAMM O=C(Cc1sc(N2CCCCC2)nc1[O-])Nc1ccc(C(=O)NCCCN2CCCC2=O)cc1 ZINC000009316835 555091930 /nfs/dbraw/zinc/09/19/30/555091930.db2.gz BZVDPNCNOSJQDO-LJQANCHMSA-N -1 1 485.610 2.241 50 0 JEAAMM O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009319881 555094495 /nfs/dbraw/zinc/09/44/95/555094495.db2.gz DBEAGUMDCDUPIM-HNNXBMFYSA-N -1 1 480.564 2.412 50 0 JEAAMM O=C(C[C@H]1CCS(=O)(=O)C1)Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009319886 555094555 /nfs/dbraw/zinc/09/45/55/555094555.db2.gz DBEAGUMDCDUPIM-OAHLLOKOSA-N -1 1 480.564 2.412 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2C)c(OC)c1 ZINC000013724471 555599696 /nfs/dbraw/zinc/59/96/96/555599696.db2.gz CRBWICSIIXIGFV-ZDUSSCGKSA-N -1 1 454.526 2.126 50 0 JEAAMM COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)cc1 ZINC000013734458 555605525 /nfs/dbraw/zinc/60/55/25/555605525.db2.gz JAGWCIZNLGIVHH-UHFFFAOYSA-N -1 1 466.537 2.285 50 0 JEAAMM Cc1nn(-c2ccccc2)c(C)c1CN(C)C(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O ZINC000014500416 555815167 /nfs/dbraw/zinc/81/51/67/555815167.db2.gz WNSQNJGDVAPVNI-UHFFFAOYSA-N -1 1 464.570 2.309 50 0 JEAAMM O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CC(=O)Nc2nc(N3CCc4ccccc4C3)[n-]c(=O)c21 ZINC000012391351 555974754 /nfs/dbraw/zinc/97/47/54/555974754.db2.gz SDHVXNVLQXLGAX-MRXNPFEDSA-N -1 1 459.462 2.126 50 0 JEAAMM CC(C)(CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)c1)N1CCOCC1 ZINC000023872994 556096135 /nfs/dbraw/zinc/09/61/35/556096135.db2.gz LAJAERKEOUXCQM-UHFFFAOYSA-N -1 1 461.540 2.057 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016021345 556113745 /nfs/dbraw/zinc/11/37/45/556113745.db2.gz IFPSCLKSZIJMIC-FAODYONGSA-N -1 1 471.872 2.265 50 0 JEAAMM Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)cc1S(=O)(=O)N1CCOCC1 ZINC000013056611 556251718 /nfs/dbraw/zinc/25/17/18/556251718.db2.gz PYGVPKOOUJDKPT-UHFFFAOYSA-N -1 1 474.944 2.168 50 0 JEAAMM NS(=O)(=O)c1ccc(CCNC(=O)c2cccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)c2)cc1 ZINC000008706601 569594317 /nfs/dbraw/zinc/59/43/17/569594317.db2.gz AHHPHSIFSMKTCQ-UHFFFAOYSA-N -1 1 495.529 2.386 50 0 JEAAMM CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(N)(=O)=O)cc2)c1 ZINC000065115792 569665796 /nfs/dbraw/zinc/66/57/96/569665796.db2.gz FZFRYEFGOZQYOC-UHFFFAOYSA-N -1 1 464.525 2.365 50 0 JEAAMM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCOCC2)cc1F ZINC000035399101 569689482 /nfs/dbraw/zinc/68/94/82/569689482.db2.gz HJFMFMJVIVRHLJ-UHFFFAOYSA-N -1 1 475.542 2.463 50 0 JEAAMM COCCNC(=O)CSc1ncc(S(=O)(=O)c2ccc(Cl)c(Cl)c2)c(=O)[n-]1 ZINC000071765040 569697267 /nfs/dbraw/zinc/69/72/67/569697267.db2.gz OSCRTDYGHLOIKE-UHFFFAOYSA-N -1 1 452.341 2.177 50 0 JEAAMM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc21)N1CCOCC1 ZINC000095546770 569727212 /nfs/dbraw/zinc/72/72/12/569727212.db2.gz HOEBDEFTQRSNTC-UHFFFAOYSA-N -1 1 465.528 2.252 50 0 JEAAMM CC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCOCC2)c1 ZINC000095841924 569728939 /nfs/dbraw/zinc/72/89/39/569728939.db2.gz AYWULDHCZGKLIS-UHFFFAOYSA-N -1 1 489.575 2.315 50 0 JEAAMM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[N@H+]1CCCN(c3ncccn3)CC1)cn2CCC(=O)[O-] ZINC000036358242 569772132 /nfs/dbraw/zinc/77/21/32/569772132.db2.gz MNAYVMLQPXIHLS-NRFANRHFSA-N -1 1 453.499 2.253 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc1OC ZINC000101456161 569798092 /nfs/dbraw/zinc/79/80/92/569798092.db2.gz DQMSSYDGKYCGEC-QGZVFWFLSA-N -1 1 456.499 2.462 50 0 JEAAMM CCOc1ccccc1[C@H]1CC(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])=NN1C(C)=O ZINC000101456876 569798352 /nfs/dbraw/zinc/79/83/52/569798352.db2.gz PQCUZLYJMOTZLN-GOSISDBHSA-N -1 1 464.478 2.336 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101765187 569804191 /nfs/dbraw/zinc/80/41/91/569804191.db2.gz RNYIOOVGHVIZPJ-QGZVFWFLSA-N -1 1 462.462 2.107 50 0 JEAAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1cc(OC)ccc1OC ZINC000101765117 569804213 /nfs/dbraw/zinc/80/42/13/569804213.db2.gz SSGAOXQCVWXGMJ-LJQANCHMSA-N -1 1 478.505 2.395 50 0 JEAAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccccc3OC)c2[O-])C[C@@H]1c1ccc(OC)cc1OC ZINC000101765383 569804430 /nfs/dbraw/zinc/80/44/30/569804430.db2.gz STXPPRVCYRCNCD-GOSISDBHSA-N -1 1 494.504 2.345 50 0 JEAAMM COc1cc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C)cc(OC)c1OC ZINC000101767439 569805064 /nfs/dbraw/zinc/80/50/64/569805064.db2.gz NFWKKFKGTKDATJ-KRWDZBQOSA-N -1 1 466.494 2.097 50 0 JEAAMM COC(=O)C[C@@H](c1ccc(OCCN2CCCC2=O)cc1)c1c([O-])nc2ccccn2c1=O ZINC000205956827 569874540 /nfs/dbraw/zinc/87/45/40/569874540.db2.gz JTYILAUHYYFCFT-SFHVURJKSA-N -1 1 451.479 2.096 50 0 JEAAMM COc1cc([C@@H]2Oc3cc([C@@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000001554609 194127766 /nfs/dbraw/zinc/12/77/66/194127766.db2.gz SEBFKMXJBCUCAI-PQVVKJAFSA-N -1 1 482.441 2.363 50 0 aggregator,endogenous,in-man JEAAMM CCN(CC)S(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)cc1 ZINC000003330125 194285110 /nfs/dbraw/zinc/28/51/10/194285110.db2.gz KQOYHBNPCLNFEC-UHFFFAOYSA-N -1 1 455.558 2.485 50 0 JEAAMM Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000012824233 195150507 /nfs/dbraw/zinc/15/05/07/195150507.db2.gz CSYHSJBRSURDIB-UHFFFAOYSA-N -1 1 479.503 2.215 50 0 JEAAMM Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3[n-]cc(C(=O)NCCN4CCOCC4)c(=O)c3c2)c1 ZINC000020677473 195202713 /nfs/dbraw/zinc/20/27/13/195202713.db2.gz BMLWAPVCFKKDCA-UHFFFAOYSA-N -1 1 498.605 2.032 50 0 JEAAMM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020745199 195214798 /nfs/dbraw/zinc/21/47/98/195214798.db2.gz PCJRZCFVFFLYHV-AREMUKBSSA-N -1 1 492.576 2.349 50 0 JEAAMM Cn1c2cc([N-]S(=O)(=O)c3ccc(Br)cc3)c(N3CCCC3)cc2n(C)c(=O)c1=O ZINC000020991643 195262155 /nfs/dbraw/zinc/26/21/55/195262155.db2.gz SYSJHYRWLXIIAV-UHFFFAOYSA-N -1 1 493.383 2.401 50 0 JEAAMM COc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCN(C(=O)Cc3ccccn3)CC2)cc1 ZINC000058406966 195378992 /nfs/dbraw/zinc/37/89/92/195378992.db2.gz NHQDMFUCTNSSRG-UHFFFAOYSA-N -1 1 466.567 2.315 50 0 JEAAMM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000021711385 519837831 /nfs/dbraw/zinc/83/78/31/519837831.db2.gz PYBBTOZVBOMJBU-UHFFFAOYSA-N -1 1 484.578 2.247 50 0 JEAAMM CCOC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O)OCC ZINC000006181034 521632034 /nfs/dbraw/zinc/63/20/34/521632034.db2.gz XTHRTQCXJBJSCB-UHFFFAOYSA-N -1 1 465.572 2.078 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]C1CCCCC1)CN(C(=O)c1csnn1)CC2 ZINC000014957606 521788872 /nfs/dbraw/zinc/78/88/72/521788872.db2.gz WMYWFPQPSHJOBG-UHFFFAOYSA-N -1 1 470.598 2.196 50 0 JEAAMM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)c(OC)c2)c1 ZINC000012508611 521817304 /nfs/dbraw/zinc/81/73/04/521817304.db2.gz XWTUXYPMIRODQM-UHFFFAOYSA-N -1 1 462.480 2.196 50 0 JEAAMM CC[C@H](Cc1ccccc1)NC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000006181049 522316035 /nfs/dbraw/zinc/31/60/35/522316035.db2.gz KUINXMZFOMRNJI-GOSISDBHSA-N -1 1 469.563 2.300 50 0 JEAAMM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)cc1 ZINC000033281427 523995893 /nfs/dbraw/zinc/99/58/93/523995893.db2.gz PJAMNIBZZYSKIW-UHFFFAOYSA-N -1 1 484.578 2.076 50 0 JEAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033281461 524161966 /nfs/dbraw/zinc/16/19/66/524161966.db2.gz PXVXESZMGIYVCT-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM COc1ccc(NC(=O)c2nnc(C[N-]S(=O)(=O)c3cc(OC)ccc3OC)s2)cc1 ZINC000064991631 524659162 /nfs/dbraw/zinc/65/91/62/524659162.db2.gz MHGIAWBOOYTRCH-UHFFFAOYSA-N -1 1 464.525 2.295 50 0 JEAAMM O=C(CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[n-]n21)NCc1nc2ccccc2[nH]1 ZINC000021537508 527051526 /nfs/dbraw/zinc/05/15/26/527051526.db2.gz VMWJYXSDDLODMH-UHFFFAOYSA-N -1 1 475.490 2.098 50 0 JEAAMM Cn1c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3)cc2c(=O)n(CCC(=O)N2CCCC2)c1=O ZINC000033281407 527104727 /nfs/dbraw/zinc/10/47/27/527104727.db2.gz YMXSNFZLFQQMRT-UHFFFAOYSA-N -1 1 490.969 2.167 50 0 JEAAMM COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(S(N)(=O)=O)cc3)cc2)cc1 ZINC000002134724 554061536 /nfs/dbraw/zinc/06/15/36/554061536.db2.gz MNAGSEVXAAEGGL-UHFFFAOYSA-N -1 1 461.521 2.396 50 0 JEAAMM COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)Nc3ccc(F)cc3)[n-]c2=O)cc1OC ZINC000002712607 554298064 /nfs/dbraw/zinc/29/80/64/554298064.db2.gz GCNKZWJSHGXPBK-UHFFFAOYSA-N -1 1 473.486 2.492 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc(Br)c3)C(=O)[C@@H]21 ZINC000008788793 554680781 /nfs/dbraw/zinc/68/07/81/554680781.db2.gz FAWIXMDIBGXLTN-PBWVOLNLSA-N -1 1 484.306 2.239 50 0 biogenic JEAAMM Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790880 554684049 /nfs/dbraw/zinc/68/40/49/554684049.db2.gz DQMBDTVVPLOFOQ-VLMJQKPGSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM C[C@@H]1Oc2ccccc2N(CCC(=O)Nc2cc(S(=O)(=O)N3CCCC3)ccc2[O-])C1=O ZINC000008939148 554831578 /nfs/dbraw/zinc/83/15/78/554831578.db2.gz DLZYHTCGZWSULS-HNNXBMFYSA-N -1 1 459.524 2.319 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1S(=O)(=O)N1CCCCC1 ZINC000009191833 554964234 /nfs/dbraw/zinc/96/42/34/554964234.db2.gz SXNRZVODKOJYLY-UHFFFAOYSA-N -1 1 468.553 2.442 50 0 JEAAMM O=C(COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)N1CCCCC1 ZINC000009373458 555135352 /nfs/dbraw/zinc/13/53/52/555135352.db2.gz SWCFJDPWNFGVCE-UHFFFAOYSA-N -1 1 460.508 2.428 50 0 JEAAMM O=C(NC[C@@H]1COc2ccccc2O1)c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000009466803 555243110 /nfs/dbraw/zinc/24/31/10/555243110.db2.gz OYWWTNVOYKTTLA-MRXNPFEDSA-N -1 1 480.502 2.227 50 0 JEAAMM C[C@H](OC(=O)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1)C(=O)N1CCCC1 ZINC000009468175 555247207 /nfs/dbraw/zinc/24/72/07/555247207.db2.gz FDDUDKLTIKHUEM-HNNXBMFYSA-N -1 1 460.508 2.426 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000009488465 555263648 /nfs/dbraw/zinc/26/36/48/555263648.db2.gz IFPSCLKSZIJMIC-QYUDBREXSA-N -1 1 471.872 2.265 50 0 JEAAMM Nc1nc(SCC(=O)NCCc2ccccc2)[n-]c(=O)c1NC(=O)c1ccc(F)c(F)c1 ZINC000009518206 555312556 /nfs/dbraw/zinc/31/25/56/555312556.db2.gz JQTMRTHDZLCKAJ-UHFFFAOYSA-N -1 1 459.478 2.334 50 0 JEAAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)cc2)n1 ZINC000020031981 555606759 /nfs/dbraw/zinc/60/67/59/555606759.db2.gz JIEAZYLVTOYMIF-UHFFFAOYSA-N -1 1 452.448 2.393 50 0 JEAAMM COc1ccccc1C(c1c([O-])nc2n(c1=O)CCCS2)c1c(O)nc2n(c1=O)CCCS2 ZINC000013765555 555613180 /nfs/dbraw/zinc/61/31/80/555613180.db2.gz DOVQORWPGYNCSW-UHFFFAOYSA-N -1 1 486.575 2.392 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(=O)[nH]c3)ccc2N2CCOCC2)cc1 ZINC000013865356 555636745 /nfs/dbraw/zinc/63/67/45/555636745.db2.gz MUBBUQDFYHNPQU-UHFFFAOYSA-N -1 1 484.534 2.273 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]C(=O)CSc2ncnc3c2cnn3-c2ccccc2)cc1 ZINC000014250643 555753474 /nfs/dbraw/zinc/75/34/74/555753474.db2.gz SRECZWLJVMQDKV-UHFFFAOYSA-N -1 1 496.574 2.115 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)c(OC)c1 ZINC000011858148 555837319 /nfs/dbraw/zinc/83/73/19/555837319.db2.gz UXEQDURMDDZQQT-UHFFFAOYSA-N -1 1 454.526 2.188 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1cccc(F)c1)CN(C(=O)c1ccnn1C)CC2 ZINC000014998781 555843277 /nfs/dbraw/zinc/84/32/77/555843277.db2.gz JAJNZBHJBHVPHY-UHFFFAOYSA-N -1 1 492.554 2.084 50 0 JEAAMM COC(=O)c1ccc(CNC(=O)c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)cc1 ZINC000012520908 555991472 /nfs/dbraw/zinc/99/14/72/555991472.db2.gz JGRJNGIJZBCVSH-UHFFFAOYSA-N -1 1 480.502 2.374 50 0 JEAAMM CC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(CC(=O)N4CCCC4)CC3)cc2)cc1 ZINC000012541832 556016519 /nfs/dbraw/zinc/01/65/19/556016519.db2.gz IBSKEQWRFGSZKV-UHFFFAOYSA-N -1 1 498.605 2.070 50 0 JEAAMM O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc(S(=O)(=O)NC3=NCCC3)c2)c1 ZINC000012566081 556063817 /nfs/dbraw/zinc/06/38/17/556063817.db2.gz SBMFMYRJHCXFGW-UHFFFAOYSA-N -1 1 457.917 2.310 50 0 JEAAMM O=C([O-])CC[C@@H]1N[C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000012884411 556124312 /nfs/dbraw/zinc/12/43/12/556124312.db2.gz PNCPJPIDFFSVIQ-QLBZUPSYSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM Cc1ccc2c(c1C)NC(=O)[C@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000012884713 556124334 /nfs/dbraw/zinc/12/43/34/556124334.db2.gz DQMBDTVVPLOFOQ-PTNLABRWSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM Cc1ccccc1C(=O)N1CCC(C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2[O-])CC1 ZINC000024752645 556149639 /nfs/dbraw/zinc/14/96/39/556149639.db2.gz FORPAAPLHNGITA-UHFFFAOYSA-N -1 1 487.578 2.212 50 0 JEAAMM COc1ccc(CCn2c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c(=O)[nH]c2=O)cc1 ZINC000017028537 556207429 /nfs/dbraw/zinc/20/74/29/556207429.db2.gz GSRNOWMOYLBHLS-JOCHJYFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM COc1ccc(CCn2c(=O)[nH]c([O-])c([C@H]3NCCc4c5cc(OC)ccc5[nH]c43)c2=O)cc1 ZINC000017028537 556207431 /nfs/dbraw/zinc/20/74/31/556207431.db2.gz GSRNOWMOYLBHLS-JOCHJYFZSA-N -1 1 462.506 2.219 50 0 biogenic JEAAMM CS(=O)(=O)N1CCCN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2)CC1 ZINC000025575137 556222225 /nfs/dbraw/zinc/22/22/25/556222225.db2.gz BWXGZWZNVOYHSK-UHFFFAOYSA-N -1 1 471.988 2.248 50 0 JEAAMM Cc1nc(SCc2ccccc2)[n-]c(=O)c1CCC(=O)N1CCN(c2ncccn2)CC1 ZINC000029894118 556360041 /nfs/dbraw/zinc/36/00/41/556360041.db2.gz DHCZFFRKGVSSDB-UHFFFAOYSA-N -1 1 450.568 2.442 50 0 JEAAMM COc1cc(CCNC(C)=O)c([N-]S(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)cc1OC ZINC000030947897 556389513 /nfs/dbraw/zinc/38/95/13/556389513.db2.gz FHHYMJYYPQPHKU-UHFFFAOYSA-N -1 1 459.524 2.333 50 0 JEAAMM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])[N@H+]1CCCN(c2ncccn2)CC1 ZINC000031817917 556407791 /nfs/dbraw/zinc/40/77/91/556407791.db2.gz XJDNWAZNOJYWQK-OAQYLSRUSA-N -1 1 466.498 2.099 50 0 JEAAMM CCc1ccccc1N(C)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCC(OC)OC)c(=O)c2c1 ZINC000006296639 569588866 /nfs/dbraw/zinc/58/88/66/569588866.db2.gz VMJVQQASXSJGBB-UHFFFAOYSA-N -1 1 473.551 2.264 50 0 JEAAMM CCc1ccccc1N(C)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCC(OC)OC)c(=O)c2c1 ZINC000006296639 569588867 /nfs/dbraw/zinc/58/88/67/569588867.db2.gz VMJVQQASXSJGBB-UHFFFAOYSA-N -1 1 473.551 2.264 50 0 JEAAMM O=C(CN1CCN(C(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CC1)N1CCCC1 ZINC000035334320 569681034 /nfs/dbraw/zinc/68/10/34/569681034.db2.gz VKNZYZDKMJTBQZ-UHFFFAOYSA-N -1 1 474.558 2.007 50 0 JEAAMM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCOCC2)c1 ZINC000085651763 569713395 /nfs/dbraw/zinc/71/33/95/569713395.db2.gz IAKWSPYTSIPVDI-UHFFFAOYSA-N -1 1 461.565 2.339 50 0 JEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(CCc2ccc(F)cc2)c1[O-] ZINC000097514679 569745360 /nfs/dbraw/zinc/74/53/60/569745360.db2.gz UDZNVZBWGOCOKO-NRFANRHFSA-N -1 1 450.470 2.349 50 0 biogenic JEAAMM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c([O-])[nH]c(=O)n(CCc2ccc(F)cc2)c1=O ZINC000097514679 569745361 /nfs/dbraw/zinc/74/53/61/569745361.db2.gz UDZNVZBWGOCOKO-NRFANRHFSA-N -1 1 450.470 2.349 50 0 biogenic JEAAMM COc1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1OC ZINC000101455774 569797859 /nfs/dbraw/zinc/79/78/59/569797859.db2.gz KGUAQTQFJZOTMV-SFHVURJKSA-N -1 1 464.478 2.005 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455723 569797936 /nfs/dbraw/zinc/79/79/36/569797936.db2.gz QPMUOXAQCYERHZ-QGZVFWFLSA-N -1 1 486.525 2.471 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)=NN2)cc(OC)c1O ZINC000101762687 569803616 /nfs/dbraw/zinc/80/36/16/569803616.db2.gz NACNTQDELQOPEI-CYBMUJFWSA-N -1 1 458.858 2.046 50 0 JEAAMM Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000102288835 569811855 /nfs/dbraw/zinc/81/18/55/569811855.db2.gz BNQCOBJJFITRKS-KDURUIRLSA-N -1 1 491.591 2.118 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4cccc(C)c4nc3N3CCCCC[C@H]32)C1=O ZINC000230004861 570043416 /nfs/dbraw/zinc/04/34/16/570043416.db2.gz XFLORLGRGBRUDU-XDHUDOTRSA-N -1 1 451.527 2.377 50 0 JEAAMM COc1cc([C@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c2c1OCO2 ZINC000253471237 570099343 /nfs/dbraw/zinc/09/93/43/570099343.db2.gz OGLIWLYSHDLESD-AWEZNQCLSA-N -1 1 471.466 2.004 50 0 JEAAMM COc1ccc([C@@H](CC(=O)NCCc2cnc[nH]2)c2c([O-])cc(C)oc2=O)c(OC)c1OC ZINC000263585488 570171100 /nfs/dbraw/zinc/17/11/00/570171100.db2.gz JFKIMICFLOFHNV-MRXNPFEDSA-N -1 1 457.483 2.284 50 0 biogenic JEAAMM COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc([O-])cc(O)c5C(=O)[C@H]4O)ccc3O[C@H]2CO)ccc1O ZINC000003831449 194362350 /nfs/dbraw/zinc/36/23/50/194362350.db2.gz SEBFKMXJBCUCAI-WQDFSMHNSA-N -1 1 482.441 2.363 50 0 in-man JEAAMM COc1ccc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)cc1C(=O)N1CCCC1 ZINC000009191844 194587114 /nfs/dbraw/zinc/58/71/14/194587114.db2.gz BEPUZSYGNFGQSX-UHFFFAOYSA-N -1 1 467.569 2.128 50 0 JEAAMM O=C(NCCCN1CCCC1=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1 ZINC000009220108 194605540 /nfs/dbraw/zinc/60/55/40/194605540.db2.gz ZSNHWMAVYMYXBB-UHFFFAOYSA-N -1 1 459.524 2.001 50 0 JEAAMM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000020745198 195214784 /nfs/dbraw/zinc/21/47/84/195214784.db2.gz PCJRZCFVFFLYHV-SANMLTNESA-N -1 1 492.576 2.349 50 0 JEAAMM O=C(CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[n-]n21)NCCc1nc2ccccc2[nH]1 ZINC000020987161 195260795 /nfs/dbraw/zinc/26/07/95/195260795.db2.gz RFYZLJUHYRBOBI-UHFFFAOYSA-N -1 1 489.517 2.141 50 0 JEAAMM CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000021763273 520493599 /nfs/dbraw/zinc/49/35/99/520493599.db2.gz BWTDBNYDXNZLRZ-UHFFFAOYSA-N -1 1 471.462 2.435 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1)CN(C(=O)c1cnccn1)CC2 ZINC000014879562 521792647 /nfs/dbraw/zinc/79/26/47/521792647.db2.gz NZTVGIKSFDTPHW-UHFFFAOYSA-N -1 1 472.548 2.002 50 0 JEAAMM COC(=O)C(=C([O-])C(=O)Nc1cc(OC)ccc1OC)c1nc2ccc(Cl)cc2[nH]c1=O ZINC000005398449 523478751 /nfs/dbraw/zinc/47/87/51/523478751.db2.gz KWFXKFABCFKXPW-MRXNPFEDSA-N -1 1 459.842 2.470 50 0 JEAAMM CCc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281500 524066385 /nfs/dbraw/zinc/06/63/85/524066385.db2.gz APADAUOZFSEUFG-UHFFFAOYSA-N -1 1 498.605 2.384 50 0 JEAAMM Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)c(=O)n(CCC(=O)N1CCCC1)c(=O)n2C ZINC000033281420 524303195 /nfs/dbraw/zinc/30/31/95/524303195.db2.gz ZEKUHBSWDAZXIV-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM Cc1cc(C)c(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OC(C)(C)C)C(=O)[O-])c(C)c1 ZINC000004534297 524320447 /nfs/dbraw/zinc/32/04/47/524320447.db2.gz QXWQVNSGMVITAR-OAHLLOKOSA-N -1 1 456.565 2.173 50 0 JEAAMM Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)c(=O)n(CCC(=O)N2CCCC2)c(=O)n3C)c1 ZINC000033281493 524439109 /nfs/dbraw/zinc/43/91/09/524439109.db2.gz OVJBPJJCTSAMNN-UHFFFAOYSA-N -1 1 484.578 2.130 50 0 JEAAMM O=C1COc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N4CCCCCC4)cc3)cc2N1 ZINC000014849818 527015381 /nfs/dbraw/zinc/01/53/81/527015381.db2.gz OBHSVRAJBFEUNV-UHFFFAOYSA-N -1 1 465.553 2.383 50 0 JEAAMM O=C(COC(=O)CNC(=O)c1ccc(Br)cc1)[N-]C(=O)c1ccc(OC(F)F)cc1 ZINC000002649137 554265866 /nfs/dbraw/zinc/26/58/66/554265866.db2.gz XHZWXDGODUWTNW-UHFFFAOYSA-N -1 1 485.237 2.280 50 0 JEAAMM COCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3ccc(Br)cc3)cc2c1=O ZINC000006296745 554528193 /nfs/dbraw/zinc/52/81/93/554528193.db2.gz BDJKUFXELDZZBF-UHFFFAOYSA-N -1 1 494.367 2.492 50 0 JEAAMM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OCc3nc(N)nc(N(C)C)n3)cc2)cc1 ZINC000008746729 554649752 /nfs/dbraw/zinc/64/97/52/554649752.db2.gz IWGAIXOKKKHYIU-UHFFFAOYSA-N -1 1 472.527 2.076 50 0 JEAAMM CCCc1cc(=O)[n-]c(S[C@H](C)C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)n1 ZINC000008750445 554652773 /nfs/dbraw/zinc/65/27/73/554652773.db2.gz ASRHVSUEWVABKI-CQSZACIVSA-N -1 1 466.585 2.275 50 0 JEAAMM CCc1cccc2c1NC(=O)[C@]21N[C@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790072 554683098 /nfs/dbraw/zinc/68/30/98/554683098.db2.gz DLHWMJLGALCQLF-KKSJDHSTSA-N -1 1 461.518 2.077 50 0 biogenic JEAAMM Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790210 554683308 /nfs/dbraw/zinc/68/33/08/554683308.db2.gz PFCVEHICCXMSED-XVIHEJCXSA-N -1 1 481.936 2.476 50 0 biogenic JEAAMM Cc1ccc2c(c1C)NC(=O)[C@@]21N[C@@H](CCC(=O)[O-])[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000008790878 554683985 /nfs/dbraw/zinc/68/39/85/554683985.db2.gz DQMBDTVVPLOFOQ-DOWOIAEBSA-N -1 1 461.518 2.131 50 0 biogenic JEAAMM O=C([O-])CC[C@@H]1N[C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000008790783 554683991 /nfs/dbraw/zinc/68/39/91/554683991.db2.gz XBLIIVRKXYZZPP-DOGKRZLPSA-N -1 1 467.909 2.168 50 0 biogenic JEAAMM O=S(=O)([N-]c1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccccc1 ZINC000009057869 554876953 /nfs/dbraw/zinc/87/69/53/554876953.db2.gz MQMVVUDIIZHFJS-QGZVFWFLSA-N -1 1 481.596 2.099 50 0 JEAAMM CCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCc4ccccc4[C@@H]32)C1=O ZINC000009109919 554898063 /nfs/dbraw/zinc/89/80/63/554898063.db2.gz FKQGQKFCWZBUIC-IBVKSMDESA-N -1 1 471.517 2.219 50 0 JEAAMM O=C1[N-]C(=O)[C@@]2(Cc3c(=O)n4ccccc4nc3N3CCCCC[C@@H]32)C(=O)N1C1CCCCC1 ZINC000009266824 555043120 /nfs/dbraw/zinc/04/31/20/555043120.db2.gz YTPAOGPHPBFITJ-CJAUYULYSA-N -1 1 463.538 2.397 50 0 JEAAMM COC(=O)c1sc(S(=O)(=O)N[C@H](CC(=O)[O-])c2ccc(C)cc2)c(C(=O)OC)c1C ZINC000009467710 555245564 /nfs/dbraw/zinc/24/55/64/555245564.db2.gz GWBJQTLZRPSAQV-CYBMUJFWSA-N -1 1 455.510 2.432 50 0 JEAAMM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1 ZINC000009490559 555266258 /nfs/dbraw/zinc/26/62/58/555266258.db2.gz BEBHVYWAGVYDQP-INIZCTEOSA-N -1 1 459.499 2.401 50 0 JEAAMM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1 ZINC000009490559 555266260 /nfs/dbraw/zinc/26/62/60/555266260.db2.gz BEBHVYWAGVYDQP-INIZCTEOSA-N -1 1 459.499 2.401 50 0 JEAAMM CCN(CC)c1nc([O-])c(CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)s1 ZINC000009508604 555295035 /nfs/dbraw/zinc/29/50/35/555295035.db2.gz OVQVIZLLYQAUGL-IBGZPJMESA-N -1 1 495.609 2.107 50 0 JEAAMM Cc1cccn2c(=O)c3c(nc12)N1CCCCC[C@H]1[C@]1(C3)C(=O)[N-]C(=O)N(CC(C)C)C1=O ZINC000009510914 555300429 /nfs/dbraw/zinc/30/04/29/555300429.db2.gz HKVMJHRWQHANKL-BXKMTCNYSA-N -1 1 451.527 2.029 50 0 JEAAMM COCCNC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)CC1 ZINC000013352804 555381237 /nfs/dbraw/zinc/38/12/37/555381237.db2.gz RVJGMJVWPQCGED-UHFFFAOYSA-N -1 1 459.568 2.411 50 0 JEAAMM CCOC(=O)C1CCN(C(=O)COC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1 ZINC000010072544 555614899 /nfs/dbraw/zinc/61/48/99/555614899.db2.gz XPQAMQPSFXXABP-UHFFFAOYSA-N -1 1 474.535 2.446 50 0 JEAAMM CCOC(=O)N1CCN(C(=O)COC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)CC1 ZINC000010279625 555671971 /nfs/dbraw/zinc/67/19/71/555671971.db2.gz NWRWZROFCRFGOG-UHFFFAOYSA-N -1 1 493.513 2.084 50 0 JEAAMM CCc1ccc(S(=O)(=O)[N-]NC(=S)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1 ZINC000020212479 555705656 /nfs/dbraw/zinc/70/56/56/555705656.db2.gz DVRCWVVAZPTAJK-UHFFFAOYSA-N -1 1 492.608 2.020 50 0 JEAAMM CCN(CC)S(=O)(=O)c1ccc(NCCO)c([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c1 ZINC000010514071 555722147 /nfs/dbraw/zinc/72/21/47/555722147.db2.gz MRBHYUWFNDAFIL-UHFFFAOYSA-N -1 1 467.613 2.411 50 0 JEAAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)NC(=O)NC3CCCC3)c2)cc1 ZINC000010638276 555730135 /nfs/dbraw/zinc/73/01/35/555730135.db2.gz ZOYJVKIJORCCRA-UHFFFAOYSA-N -1 1 475.523 2.421 50 0 JEAAMM O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(S(=O)(=O)N2CCCC2)ccc1[O-] ZINC000014244324 555745919 /nfs/dbraw/zinc/74/59/19/555745919.db2.gz SRKHBXUFEQCRJJ-UHFFFAOYSA-N -1 1 487.987 2.137 50 0 JEAAMM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2nnc3ccccn32)cc1 ZINC000014246524 555749351 /nfs/dbraw/zinc/74/93/51/555749351.db2.gz IDSHURHDGKXLKG-KRWDZBQOSA-N -1 1 477.550 2.082 50 0 JEAAMM CCn1c(C)nc2cc([N-]S(=O)(=O)c3ccccc3)cc(C(=O)NC[C@@H]3COCCO3)c21 ZINC000011790081 555825273 /nfs/dbraw/zinc/82/52/73/555825273.db2.gz BCPASTBOZWPIMI-QGZVFWFLSA-N -1 1 458.540 2.311 50 0 JEAAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccc(F)cc1)CN(C(=O)c1ccnn1C)CC2 ZINC000011882205 555850639 /nfs/dbraw/zinc/85/06/39/555850639.db2.gz RVZDTKKSKHMKHE-UHFFFAOYSA-N -1 1 492.554 2.084 50 0 JEAAMM C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)[N-]c3ccc(NC(=O)C(F)(F)F)cc3)cc2)C1=O ZINC000011904158 555852689 /nfs/dbraw/zinc/85/26/89/555852689.db2.gz QZTMUESVWNJVKU-LLVKDONJSA-N -1 1 491.469 2.301 50 0 JEAAMM CN(C)S(=O)(=O)c1ccc(C([O-])=C2[C@@H](c3ccccc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000011990635 555877535 /nfs/dbraw/zinc/87/75/35/555877535.db2.gz FLJPUOBZRJHVOF-FCEWJHQRSA-N -1 1 471.457 2.041 50 0 JEAAMM O=C(Cn1ccc(=O)[nH]c1=O)Nc1cccc(S(=O)(=O)[N-]c2ccc(SC(F)F)cc2)c1 ZINC000015633151 555920786 /nfs/dbraw/zinc/92/07/86/555920786.db2.gz CHBYWTNODFBZJC-UHFFFAOYSA-N -1 1 482.490 2.291 50 0 JEAAMM O=C(c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1)N1CCN(c2ccccc2O)CC1 ZINC000023080123 556006831 /nfs/dbraw/zinc/00/68/31/556006831.db2.gz QUTMWIBWVVIQIV-UHFFFAOYSA-N -1 1 493.545 2.325 50 0 JEAAMM CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)Sc2nc3c(c(=O)[n-]2)CCCC3)cc1 ZINC000015834951 556020274 /nfs/dbraw/zinc/02/02/74/556020274.db2.gz ZOGRXMKQZKGIOC-CYBMUJFWSA-N -1 1 450.586 2.455 50 0 JEAAMM COc1cccc(CSc2nc(C)c(CC(=O)N3CCN(C(=O)c4ccco4)CC3)c(=O)[n-]2)c1 ZINC000023138517 556020995 /nfs/dbraw/zinc/02/09/95/556020995.db2.gz QDJRAHFWULPELP-UHFFFAOYSA-N -1 1 482.562 2.499 50 0 JEAAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(CC(=O)NC4CC4)CC3)cc2)cc1C ZINC000012548488 556026452 /nfs/dbraw/zinc/02/64/52/556026452.db2.gz AJLLSGVGELSNEP-UHFFFAOYSA-N -1 1 470.595 2.141 50 0 JEAAMM CCOc1ccc(-c2n[n-]c(=S)n2CCC(=O)N2CCN(CC(=O)NC(C)(C)C)CC2)cc1 ZINC000023646024 556081635 /nfs/dbraw/zinc/08/16/35/556081635.db2.gz YQVWOEUREMCJNT-UHFFFAOYSA-N -1 1 474.631 2.455 50 0 JEAAMM CSc1nc([O-])c(C(c2ccc(F)cc2)c2c(O)nc(SC)n(C)c2=O)c(=O)n1C ZINC000016213326 556129234 /nfs/dbraw/zinc/12/92/34/556129234.db2.gz RNAWPTPPLZGXLA-UHFFFAOYSA-N -1 1 450.517 2.048 50 0 JEAAMM CCN(C(=O)[C@@H](C)OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000025052708 556175208 /nfs/dbraw/zinc/17/52/08/556175208.db2.gz FMXVMDBBRFLINC-VQIMIIECSA-N -1 1 494.591 2.068 50 0 JEAAMM CCCCn1c(=O)[nH]c([O-])c([C@@H]2c3cccc(OC)c3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000016976182 556193898 /nfs/dbraw/zinc/19/38/98/556193898.db2.gz XLSRWWMUAZUVLM-HNNXBMFYSA-N -1 1 484.509 2.399 50 0 JEAAMM CCN1CCN(C(=O)[C@H](C)OC(=O)c2ccc([N-]S(=O)(=O)c3ccc([C@H](C)O)cc3)cc2)CC1 ZINC000013075587 556277127 /nfs/dbraw/zinc/27/71/27/556277127.db2.gz IVCRMBNIQLWFEC-ROUUACIJSA-N -1 1 489.594 2.250 50 0 JEAAMM COc1ccccc1NS(=O)(=O)c1cc(NC(=O)CCn2[n-]c(=O)ccc2=O)ccc1C ZINC000032675728 556469166 /nfs/dbraw/zinc/46/91/66/556469166.db2.gz QSOSDLPPHBSPAD-UHFFFAOYSA-N -1 1 458.496 2.096 50 0 JEAAMM Cc1cc2c(cc1[N-]S(=O)(=O)c1ccc(NC(=O)CC(C)C)cc1)n(C)c(=O)c(=O)n2C ZINC000008604810 562946539 /nfs/dbraw/zinc/94/65/39/562946539.db2.gz IRVUFXJILHMPTQ-UHFFFAOYSA-N -1 1 458.540 2.331 50 0 JEAAMM COC(CNC(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)c3cc(C)ccc3C)cc2c1=O)OC ZINC000006181321 569588624 /nfs/dbraw/zinc/58/86/24/569588624.db2.gz VGOJRQONTIHYKI-UHFFFAOYSA-N -1 1 473.551 2.319 50 0 JEAAMM O=C(Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000008706632 569594536 /nfs/dbraw/zinc/59/45/36/569594536.db2.gz UUKRNDNPPCAVLA-CQSZACIVSA-N -1 1 466.537 2.022 50 0 JEAAMM CCOC(=O)[C@@H]1CCCN(c2ncc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)C1 ZINC000064843622 569638186 /nfs/dbraw/zinc/63/81/86/569638186.db2.gz OGPNGLGUDGOXDX-CYBMUJFWSA-N -1 1 451.476 2.499 50 0 JEAAMM COc1cccc([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)ccc2C)c1 ZINC000065318996 569673406 /nfs/dbraw/zinc/67/34/06/569673406.db2.gz FOWGSPYKNHMLQQ-UHFFFAOYSA-N -1 1 458.496 2.327 50 0 JEAAMM COc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCOCC2)c1 ZINC000035399038 569689415 /nfs/dbraw/zinc/68/94/15/569689415.db2.gz ZZKRWEANLWEADV-UHFFFAOYSA-N -1 1 473.551 2.024 50 0 JEAAMM COc1ccc(OC)c([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)c1 ZINC000101455860 569797867 /nfs/dbraw/zinc/79/78/67/569797867.db2.gz KGQPXVVNWSZUDZ-IBGZPJMESA-N -1 1 464.478 2.005 50 0 JEAAMM COc1ccc(OC)c([C@@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c1 ZINC000101455848 569797967 /nfs/dbraw/zinc/79/79/67/569797967.db2.gz DWRFQSPRJPWCSO-SFHVURJKSA-N -1 1 456.499 2.462 50 0 JEAAMM COc1cc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc(OC)c1OC ZINC000101455737 569798007 /nfs/dbraw/zinc/79/80/07/569798007.db2.gz NZKYOEIGNTXFBG-GOSISDBHSA-N -1 1 494.504 2.014 50 0 JEAAMM COc1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c(OC)c1 ZINC000101456417 569798217 /nfs/dbraw/zinc/79/82/17/569798217.db2.gz XZNQLAZOTUDNFX-GOSISDBHSA-N -1 1 456.499 2.462 50 0 JEAAMM COc1ccc2c(c1OC)C(=O)O[C@H]2CC(=O)Nc1ccc(N2CCN(C)CC2)c(C(=O)[O-])c1 ZINC000218210007 569883032 /nfs/dbraw/zinc/88/30/32/569883032.db2.gz KFHHIYKXBDNJCW-IBGZPJMESA-N -1 1 469.494 2.394 50 0 JEAAMM CCN1c2nc3ccccn3c(=O)c2C[C@]2(C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)[C@H]1C ZINC000245326367 570064618 /nfs/dbraw/zinc/06/46/18/570064618.db2.gz JPBXXTVOAJVXEF-JBEBIEQOSA-N -1 1 479.924 2.384 50 0 JEAAMM