smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(C)n1 ZINC000003459907 194330491 /nfs/dbraw/zinc/33/04/91/194330491.db2.gz IPRSFUZPLVUUPC-UHFFFAOYSA-N 0 2 476.536 2.466 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSC3=NCCS3)cc2)nc(OC)n1 ZINC000004001658 194368298 /nfs/dbraw/zinc/36/82/98/194368298.db2.gz MFWRKJAFIANMSM-UHFFFAOYSA-N 0 2 469.570 2.069 50 0 JEAALN CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@@H]2SC(N(CC)CC)=NC2=O)c1 ZINC000021329571 195294403 /nfs/dbraw/zinc/29/44/03/195294403.db2.gz AKLMWVHZJNJGGC-YOEHRIQHSA-N 0 2 462.572 2.427 50 0 JEAALN CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)CC2SC(N(CC)CC)=NC2=O)c1 ZINC000021329571 195294404 /nfs/dbraw/zinc/29/44/04/195294404.db2.gz AKLMWVHZJNJGGC-YOEHRIQHSA-N 0 2 462.572 2.427 50 0 JEAALN O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000096300421 130053933 /nfs/dbraw/zinc/05/39/33/130053933.db2.gz UHHPZYDYILXKSC-HZPDHXFCSA-N 0 2 491.957 2.435 50 0 JEAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260841 518730536 /nfs/dbraw/zinc/73/05/36/518730536.db2.gz NXXJSLYURGWZHM-UHFFFAOYSA-N 0 2 453.543 2.318 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3C)c(C(=O)[O-])c2)CC1 ZINC000033259985 519876700 /nfs/dbraw/zinc/87/67/00/519876700.db2.gz HPSLGXYOYQKZNH-UHFFFAOYSA-N 0 2 474.583 2.142 50 0 JEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259863 520618835 /nfs/dbraw/zinc/61/88/35/520618835.db2.gz ITJLJVXFCXVKII-UHFFFAOYSA-N 0 2 492.573 2.363 50 0 JEAALN CCOC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000005729450 520990700 /nfs/dbraw/zinc/99/07/00/520990700.db2.gz NHOXJFHCFJIUFI-KRWDZBQOSA-N 0 2 491.448 2.257 50 0 JEAALN CN(C)C(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4ccccc4)ccc3n2)CC1 ZINC000033260820 523988100 /nfs/dbraw/zinc/98/81/00/523988100.db2.gz QENUBWIJZDPKQM-UHFFFAOYSA-N 0 2 461.522 2.396 50 0 JEAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033260009 524325533 /nfs/dbraw/zinc/32/55/33/524325533.db2.gz ILGQBBXVYQXIJY-UHFFFAOYSA-N 0 2 488.610 2.321 50 0 JEAALN Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)c(C(=O)[O-])c1 ZINC000033253155 524875260 /nfs/dbraw/zinc/87/52/60/524875260.db2.gz KIQRWLGDYIRPPQ-UHFFFAOYSA-N 0 2 492.573 2.280 50 0 JEAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@@H]4C=CS(=O)(=O)C4)cc3s2)cc1 ZINC000012324127 525088388 /nfs/dbraw/zinc/08/83/88/525088388.db2.gz NNNBOERGQXBHTC-CYBMUJFWSA-N 0 2 479.561 2.146 50 0 JEAALN Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000033253150 525605301 /nfs/dbraw/zinc/60/53/01/525605301.db2.gz WVNXKZZANHAZJK-UHFFFAOYSA-N 0 2 488.610 2.449 50 0 JEAALN O=C(c1ccco1)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@H]2CCCO2)c3=O)CC1 ZINC000008661788 526828725 /nfs/dbraw/zinc/82/87/25/526828725.db2.gz UGFADGUBYSQYNU-MRXNPFEDSA-N 0 2 468.535 2.429 50 0 JEAALN COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1O ZINC000002294202 554137122 /nfs/dbraw/zinc/13/71/22/554137122.db2.gz FUKBHSSVWGUXPQ-OAHLLOKOSA-N 0 2 475.251 2.271 50 0 JEAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1OC ZINC000002457224 554222193 /nfs/dbraw/zinc/22/21/93/554222193.db2.gz LPCDDGYHEXNNPR-UHFFFAOYSA-N 0 2 464.525 2.404 50 0 JEAALN Cn1c(=O)[nH]c(=O)c2cc(C(=O)c3cc(Cl)cc(CSc4ncccn4)c3O)cnc21 ZINC000002652830 554268500 /nfs/dbraw/zinc/26/85/00/554268500.db2.gz AGYCWQBQZPPKEV-UHFFFAOYSA-N 0 2 455.883 2.294 50 0 JEAALN O=C(COC(=O)C[C@H]1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000009315885 555091105 /nfs/dbraw/zinc/09/11/05/555091105.db2.gz JCRYLLPVEMPKIL-SSDOTTSWSA-N 0 2 451.373 2.348 50 0 JEAALN O=C(COC(=O)CC1SC(N2CCCC2)=NC1=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000009315885 555091109 /nfs/dbraw/zinc/09/11/09/555091109.db2.gz JCRYLLPVEMPKIL-SSDOTTSWSA-N 0 2 451.373 2.348 50 0 JEAALN COc1cc([C@H]2C/C(=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)NN2C(C)=O)ccc1O ZINC000009429715 555197058 /nfs/dbraw/zinc/19/70/58/555197058.db2.gz FTPFEQADYAQLJG-URTGMZOISA-N 0 2 470.869 2.389 50 0 JEAALN CCN(CC)C1=NC(=O)[C@@H](CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)S1 ZINC000009508605 555295055 /nfs/dbraw/zinc/29/50/55/555295055.db2.gz OVQVIZLLYQAUGL-LJQANCHMSA-N 0 2 495.609 2.107 50 0 JEAALN CCN(CC)C1=NC(=O)C(CC(=O)Nc2cccc(C(=O)N3CCN(c4ncccn4)CC3)c2)S1 ZINC000009508605 555295056 /nfs/dbraw/zinc/29/50/56/555295056.db2.gz OVQVIZLLYQAUGL-LJQANCHMSA-N 0 2 495.609 2.107 50 0 JEAALN COc1ccc(NS(=O)(=O)c2cc(N3C(=O)C(C)(C)CS3(=O)=O)ccc2OC)c(OC)c1 ZINC000013687746 555581175 /nfs/dbraw/zinc/58/11/75/555581175.db2.gz RZYUBBFDMJXFBR-UHFFFAOYSA-N 0 2 484.552 2.216 50 0 JEAALN COc1cccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)c1 ZINC000013775505 555616042 /nfs/dbraw/zinc/61/60/42/555616042.db2.gz UZZVHGSVJSNUCX-UHFFFAOYSA-N 0 2 486.575 2.392 50 0 JEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CCN(c3ccccc3OC)CC1)c2=O ZINC000012415787 555977172 /nfs/dbraw/zinc/97/71/72/555977172.db2.gz HWCMEAPYCWLDSV-UHFFFAOYSA-N 0 2 468.535 2.203 50 0 JEAALN COc1ccc(NS(=O)(=O)c2cc(-c3cc(C(=O)N4CCOCC4)n[nH]3)ccc2OC)cc1 ZINC000015861499 556033843 /nfs/dbraw/zinc/03/38/43/556033843.db2.gz RKACTJKGZUNVBI-UHFFFAOYSA-N 0 2 472.523 2.367 50 0 JEAALN O=C(CCc1csc(NS(=O)(=O)c2ccccc2)n1)N1CCN(c2ncccn2)CC1 ZINC000016848369 556169780 /nfs/dbraw/zinc/16/97/80/556169780.db2.gz DHFTXGCDDGUCEB-UHFFFAOYSA-N 0 2 458.569 2.015 50 0 JEAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2F)CC1 ZINC000032946842 556561947 /nfs/dbraw/zinc/56/19/47/556561947.db2.gz XKQFDYCIXZFYMZ-UHFFFAOYSA-N 0 2 472.517 2.051 50 0 JEAALN O=C([O-])c1ccc(N2CC[NH+](CC(=O)N3CCCC3)CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000064580625 569620587 /nfs/dbraw/zinc/62/05/87/569620587.db2.gz LCXWAKUBLYYTPG-UHFFFAOYSA-N 0 2 490.557 2.069 50 0 JEAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)[O-])c2)CC1 ZINC000064589270 569620790 /nfs/dbraw/zinc/62/07/90/569620790.db2.gz NHYKYURYBQKKDF-UHFFFAOYSA-N 0 2 474.945 2.175 50 0 JEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590345 569621509 /nfs/dbraw/zinc/62/15/09/569621509.db2.gz JRFHCMXLPSNIDJ-UHFFFAOYSA-N 0 2 454.527 2.049 50 0 JEAALN COc1ccccc1NS(=O)(=O)c1cc(-c2noc(C(=O)N3CCOCC3)n2)sc1C ZINC000065097757 569661692 /nfs/dbraw/zinc/66/16/92/569661692.db2.gz BGADHULKMYCGII-UHFFFAOYSA-N 0 2 464.525 2.388 50 0 JEAALN O=C(CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1 ZINC000036614106 569778197 /nfs/dbraw/zinc/77/81/97/569778197.db2.gz UHHPZYDYILXKSC-HOTGVXAUSA-N 0 2 491.957 2.435 50 0 JEAALN COc1ccc(OC)c([C@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c1 ZINC000101455849 569797964 /nfs/dbraw/zinc/79/79/64/569797964.db2.gz DWRFQSPRJPWCSO-GOSISDBHSA-N 0 2 456.499 2.462 50 0 JEAALN COc1ccc(OC)c([C@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2C(C)=O)c1 ZINC000101455849 569797965 /nfs/dbraw/zinc/79/79/65/569797965.db2.gz DWRFQSPRJPWCSO-GOSISDBHSA-N 0 2 456.499 2.462 50 0 JEAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000101455907 569797994 /nfs/dbraw/zinc/79/79/94/569797994.db2.gz YCXHJKXNGHDRFY-INIZCTEOSA-N 0 2 468.853 2.311 50 0 JEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765106 569804118 /nfs/dbraw/zinc/80/41/18/569804118.db2.gz PROACGHOAQRVJH-SFHVURJKSA-N 0 2 478.505 2.395 50 0 JEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(OC)c(OC)c1 ZINC000101765106 569804119 /nfs/dbraw/zinc/80/41/19/569804119.db2.gz PROACGHOAQRVJH-SFHVURJKSA-N 0 2 478.505 2.395 50 0 JEAALN COc1cc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C)cc(OC)c1OC ZINC000101767444 569804962 /nfs/dbraw/zinc/80/49/62/569804962.db2.gz NFWKKFKGTKDATJ-QGZVFWFLSA-N 0 2 466.494 2.097 50 0 JEAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2C)cc(OC)c1OC ZINC000101767444 569804964 /nfs/dbraw/zinc/80/49/64/569804964.db2.gz NFWKKFKGTKDATJ-QGZVFWFLSA-N 0 2 466.494 2.097 50 0 JEAALN COc1ccnc(N2CCN(C(=O)Cc3ccc(NS(=O)(=O)c4cccs4)cc3)CC2)n1 ZINC000040151718 569819973 /nfs/dbraw/zinc/81/99/73/569819973.db2.gz LWMKEVVTNMUUPX-UHFFFAOYSA-N 0 2 473.580 2.239 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)cc2)nc(C)n1 ZINC000003285910 194264497 /nfs/dbraw/zinc/26/44/97/194264497.db2.gz DTHKYIVDOMLXBP-UHFFFAOYSA-N 0 2 489.579 2.397 50 0 JEAALN COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)on3)cc2)cc1 ZINC000003328851 194284495 /nfs/dbraw/zinc/28/44/95/194284495.db2.gz UPZRIIZOZOLIRY-UHFFFAOYSA-N 0 2 494.551 2.100 50 0 JEAALN CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1)C(F)(F)F ZINC000004001706 194368461 /nfs/dbraw/zinc/36/84/61/194368461.db2.gz DDXCBQQMWCQTKJ-SFHVURJKSA-N 0 2 489.476 2.264 50 0 JEAALN CCOC(=O)[C@](NC(C)=O)(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(F)(F)F ZINC000004083097 194376324 /nfs/dbraw/zinc/37/63/24/194376324.db2.gz LPKLGOCTNJJASZ-HNNXBMFYSA-N 0 2 466.463 2.314 50 0 JEAALN C[C@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O ZINC000009915530 195022803 /nfs/dbraw/zinc/02/28/03/195022803.db2.gz SFEVJGIKZGWQIQ-RBZFPXEDSA-N 0 2 477.568 2.383 50 0 JEAALN Cc1nnc(S[C@@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[nH]c1=O ZINC000012631235 195063613 /nfs/dbraw/zinc/06/36/13/195063613.db2.gz DJABFHLGFCBFCZ-LBPRGKRZSA-N 0 2 471.992 2.421 50 0 JEAALN CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@H]2SC(N(CC)CC)=NC2=O)c1 ZINC000021329579 195294786 /nfs/dbraw/zinc/29/47/86/195294786.db2.gz AKLMWVHZJNJGGC-WMLDXEAASA-N 0 2 462.572 2.427 50 0 JEAALN CC[C@H](C)NC(=O)COC(=O)c1cccc(NC(=O)CC2SC(N(CC)CC)=NC2=O)c1 ZINC000021329579 195294788 /nfs/dbraw/zinc/29/47/88/195294788.db2.gz AKLMWVHZJNJGGC-WMLDXEAASA-N 0 2 462.572 2.427 50 0 JEAALN CC(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000033253156 519707213 /nfs/dbraw/zinc/70/72/13/519707213.db2.gz QVJVYJHGEUUDPH-UHFFFAOYSA-N 0 2 496.536 2.110 50 0 JEAALN CCN(CC)C(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)Cc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259968 520486178 /nfs/dbraw/zinc/48/61/78/520486178.db2.gz GYBSFIMAPAPUDG-UHFFFAOYSA-N 0 2 488.610 2.317 50 0 JEAALN COC(=O)c1cc(CNC(=O)c2cc3ncccn3n2)cc(NS(=O)(=O)c2cccs2)c1 ZINC000014994755 521854867 /nfs/dbraw/zinc/85/48/67/521854867.db2.gz FQCZLOULJKFTOW-UHFFFAOYSA-N 0 2 471.520 2.308 50 0 JEAALN COc1ccc(S(=O)(=O)Nc2nc3ccc(C(=O)N[C@H]4C=CS(=O)(=O)C4)cc3s2)cc1 ZINC000012324126 525089285 /nfs/dbraw/zinc/08/92/85/525089285.db2.gz NNNBOERGQXBHTC-ZDUSSCGKSA-N 0 2 479.561 2.146 50 0 JEAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)nc2ccc(NC(=O)C3CCC3)cc21 ZINC000033260882 526348983 /nfs/dbraw/zinc/34/89/83/526348983.db2.gz TVFGZRPOCVNHFH-UHFFFAOYSA-N 0 2 465.554 2.416 50 0 JEAALN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccccc3)sc2c1 ZINC000012324106 526945205 /nfs/dbraw/zinc/94/52/05/526945205.db2.gz DVLBDVWQPNSZKD-CYBMUJFWSA-N 0 2 451.551 2.014 50 0 JEAALN O=c1[nH]c2nc(-c3ccc4ccccc4c3)c(-c3c(=O)[nH]c(=O)[nH]c3-n3cccc3)c-2c(O)[nH]1 ZINC000046009251 527442091 /nfs/dbraw/zinc/44/20/91/527442091.db2.gz RWLOMYDNOAWXOR-UHFFFAOYSA-N 0 2 452.430 2.199 50 0 JEAALN COc1ccc(C(c2c(O)nc3n(c2=O)CCCS3)c2c(O)nc3n(c2=O)CCCS3)cc1 ZINC000102861001 536786030 /nfs/dbraw/zinc/78/60/30/536786030.db2.gz FNZMORVUUHANJE-UHFFFAOYSA-N 0 2 486.575 2.392 50 0 JEAALN COCCn1c(=O)c2ccc(C(=O)N3CCN(c4ccccc4OC)CC3)cc2[nH]c1=S ZINC000003051849 554424480 /nfs/dbraw/zinc/42/44/80/554424480.db2.gz FHZBQCQPDGIXGZ-UHFFFAOYSA-N 0 2 454.552 2.303 50 0 JEAALN O=C(Nc1cccc(C(=O)NN2S(=O)(=O)c3ccccc3S2(=O)=O)c1)c1ccc(F)cc1 ZINC000003583939 554467108 /nfs/dbraw/zinc/46/71/08/554467108.db2.gz HNQDWIVDHKJBFZ-UHFFFAOYSA-N 0 2 475.479 2.116 50 0 JEAALN O=c1[nH]c(=S)[nH]c(O)c1[C@@H](O)c1cc(Br)ccc1OCc1ccccc1F ZINC000009296648 555073489 /nfs/dbraw/zinc/07/34/89/555073489.db2.gz YVLYKFGQAZKHNA-HNNXBMFYSA-N 0 2 453.289 2.348 50 0 JEAALN Cc1nn(-c2ccccc2)c(Nc2ncc(Cl)cc2Cl)c1C1(O)C(=O)NC(=O)NC1=O ZINC000009440788 555211392 /nfs/dbraw/zinc/21/13/92/555211392.db2.gz XTXUOGLJZZSFSU-UHFFFAOYSA-N 0 2 461.265 2.180 50 0 JEAALN Cn1nc(I)cc1C(=O)Oc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000009971108 555568892 /nfs/dbraw/zinc/56/88/92/555568892.db2.gz YJGUVPVWDQFWNH-GXFFZTMASA-N 0 2 459.265 2.032 50 0 JEAALN C[C@@H](C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)N1C(=O)c2ccccc2S1(=O)=O ZINC000010188080 555644489 /nfs/dbraw/zinc/64/44/89/555644489.db2.gz OWIASNNEMSRJRX-LBPRGKRZSA-N 0 2 492.560 2.116 50 0 JEAALN NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3c(c2)[nH]c(=S)n(Cc2ccco2)c3=O)cc1 ZINC000011407100 555778050 /nfs/dbraw/zinc/77/80/50/555778050.db2.gz UAWYWIKWKCYCTA-UHFFFAOYSA-N 0 2 484.559 2.320 50 0 JEAALN Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000021132824 555849930 /nfs/dbraw/zinc/84/99/30/555849930.db2.gz FHUFEKCREXIFOT-UHFFFAOYSA-N 0 2 495.540 2.266 50 0 JEAALN COc1cc(NS(=O)(=O)c2cc(N3C(=O)CCS3(=O)=O)ccc2OC)c(OC)cc1Cl ZINC000011997891 555880040 /nfs/dbraw/zinc/88/00/40/555880040.db2.gz QLQOBPIXOPKYAQ-UHFFFAOYSA-N 0 2 490.943 2.233 50 0 JEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CC(=O)N1CCN(c3ccc(F)cc3)CC1)c2=O ZINC000012415785 555977228 /nfs/dbraw/zinc/97/72/28/555977228.db2.gz NTZVANJIXUCBCJ-UHFFFAOYSA-N 0 2 456.499 2.334 50 0 JEAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC(=O)N2CCOCC2)ccc1Cl ZINC000032786829 556494557 /nfs/dbraw/zinc/49/45/57/556494557.db2.gz ZIFMYKPLFLAYAS-UHFFFAOYSA-N 0 2 481.958 2.128 50 0 JEAALN Cc1ccc(NC(=O)CSc2nnc(C)c(=O)[nH]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000032911224 556536036 /nfs/dbraw/zinc/53/60/36/556536036.db2.gz RHCIBOUZTZNYRZ-UHFFFAOYSA-N 0 2 451.574 2.490 50 0 JEAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](Cc2ccc(OC)c(OC)c2OC)CC1 ZINC000032961980 569602671 /nfs/dbraw/zinc/60/26/71/569602671.db2.gz CWXGTUANBANPCS-UHFFFAOYSA-N 0 2 493.582 2.494 50 0 JEAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1ccccc1Cl ZINC000064589272 569620848 /nfs/dbraw/zinc/62/08/48/569620848.db2.gz GHMCJLQAFTVSDY-UHFFFAOYSA-N 0 2 486.956 2.271 50 0 JEAALN COc1ccccc1C(=O)Nc1ccc(N2CC[NH+](CC(=O)NC(C)C)CC2)cc1C(=O)[O-] ZINC000064590191 569621285 /nfs/dbraw/zinc/62/12/85/569621285.db2.gz SOOZBCUPZYKXSL-UHFFFAOYSA-N 0 2 454.527 2.292 50 0 JEAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3cccc(Cl)c3)c(C(=O)[O-])c2)CC1 ZINC000064590300 569621314 /nfs/dbraw/zinc/62/13/14/569621314.db2.gz DPTLFNURQLSCCA-UHFFFAOYSA-N 0 2 474.945 2.175 50 0 JEAALN COc1cccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)c1 ZINC000065097490 569661230 /nfs/dbraw/zinc/66/12/30/569661230.db2.gz CJJMKIPCRWBYJD-UHFFFAOYSA-N 0 2 450.498 2.080 50 0 JEAALN COc1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(C4CCCCC4)c3=O)=NN2C(C)=O)c(OC)c1OC ZINC000101456142 569798266 /nfs/dbraw/zinc/79/82/66/569798266.db2.gz OJDMAKFFQMHELC-KRWDZBQOSA-N 0 2 486.525 2.471 50 0 JEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(C4CCCCC4)c3O)=NN2C(C)=O)c(OC)c1OC ZINC000101456142 569798267 /nfs/dbraw/zinc/79/82/67/569798267.db2.gz OJDMAKFFQMHELC-KRWDZBQOSA-N 0 2 486.525 2.471 50 0 JEAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3O)=NN2)cc(OC)c1O ZINC000101762682 569803731 /nfs/dbraw/zinc/80/37/31/569803731.db2.gz NACNTQDELQOPEI-ZDUSSCGKSA-N 0 2 458.858 2.046 50 0 JEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765123 569804159 /nfs/dbraw/zinc/80/41/59/569804159.db2.gz FJQGMWOVJJHUPP-IBGZPJMESA-N 0 2 478.505 2.395 50 0 JEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(OC)cc1OC ZINC000101765123 569804160 /nfs/dbraw/zinc/80/41/60/569804160.db2.gz FJQGMWOVJJHUPP-IBGZPJMESA-N 0 2 478.505 2.395 50 0 JEAALN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@@H]1CCCO1)c1cccs1 ZINC000009831818 194982243 /nfs/dbraw/zinc/98/22/43/194982243.db2.gz UOQOKBUAWQWQDB-HNNXBMFYSA-N 0 2 487.625 2.161 50 0 JEAALN Cc1ccc(S(=O)(=O)Nc2nc(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)cs2)cc1 ZINC000009828615 194977344 /nfs/dbraw/zinc/97/73/44/194977344.db2.gz GXPNFHCMMMPWGB-UHFFFAOYSA-N 0 2 466.566 2.081 50 0 JEAALN C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(S(=O)(=O)Nc3nccs3)cc1)C2=O ZINC000009915529 195022806 /nfs/dbraw/zinc/02/28/06/195022806.db2.gz SFEVJGIKZGWQIQ-XCLFUZPHSA-N 0 2 477.568 2.383 50 0 JEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c([O-])[nH]c(=O)n(Cc2cc(OC)cc(OC)c2)c1=O ZINC000020756318 195215864 /nfs/dbraw/zinc/21/58/64/195215864.db2.gz BJILTRCVLSTIJL-QFIPXVFZSA-N 0 2 478.505 2.033 50 0 biogenic JEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@H]3c1c(=O)[nH]c(=O)n(Cc2cc(OC)cc(OC)c2)c1[O-] ZINC000020756318 195215866 /nfs/dbraw/zinc/21/58/66/195215866.db2.gz BJILTRCVLSTIJL-QFIPXVFZSA-N 0 2 478.505 2.033 50 0 biogenic JEAALN CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)C[C@H]2SC(N(CC)CC)=NC2=O)c1 ZINC000021329575 195294363 /nfs/dbraw/zinc/29/43/63/195294363.db2.gz AKLMWVHZJNJGGC-RHSMWYFYSA-N 0 2 462.572 2.427 50 0 JEAALN CC[C@@H](C)NC(=O)COC(=O)c1cccc(NC(=O)CC2SC(N(CC)CC)=NC2=O)c1 ZINC000021329575 195294366 /nfs/dbraw/zinc/29/43/66/195294366.db2.gz AKLMWVHZJNJGGC-RHSMWYFYSA-N 0 2 462.572 2.427 50 0 JEAALN CC(=O)Nc1ccc2nc(N3CC[NH+](CC(=O)N4CCCCCC4)CC3)cc(C(=O)[O-])c2c1 ZINC000033260792 519734989 /nfs/dbraw/zinc/73/49/89/519734989.db2.gz ISLOFELYFXCEKU-UHFFFAOYSA-N 0 2 453.543 2.416 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cc(C)cc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253183 519876794 /nfs/dbraw/zinc/87/67/94/519876794.db2.gz WDGCUXCAGVRFFB-UHFFFAOYSA-N 0 2 488.610 2.451 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c(C(=O)[O-])c2)CC1 ZINC000033259891 519876873 /nfs/dbraw/zinc/87/68/73/519876873.db2.gz JSUJIKMTKSOFBD-UHFFFAOYSA-N 0 2 495.001 2.487 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)c(C)c2)CC1 ZINC000033253275 519876906 /nfs/dbraw/zinc/87/69/06/519876906.db2.gz DUHOEEUNWNUBAM-UHFFFAOYSA-N 0 2 488.610 2.451 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cccc(C)c2)CC1 ZINC000033253280 519877095 /nfs/dbraw/zinc/87/70/95/519877095.db2.gz ZZICQBKAOGLMAI-UHFFFAOYSA-N 0 2 474.583 2.142 50 0 JEAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3cccc(C)c3)CC2)cc1C(=O)[O-] ZINC000033259911 521685134 /nfs/dbraw/zinc/68/51/34/521685134.db2.gz WSEAHFWMYQYZRF-UHFFFAOYSA-N 0 2 460.556 2.216 50 0 JEAALN COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2c(c1)NC(=O)[C@H](C)O2 ZINC000012417112 521899012 /nfs/dbraw/zinc/89/90/12/521899012.db2.gz YBFVALLUESYYKT-JTQLQIEISA-N 0 2 466.468 2.019 50 0 JEAALN COC(=O)C(CC(=O)c1ccc(S(C)(=O)=O)cc1)(C(=O)OC)C(=O)c1cc(F)cc(F)c1 ZINC000016698718 522806493 /nfs/dbraw/zinc/80/64/93/522806493.db2.gz OMPDQBFLCPAELL-UHFFFAOYSA-N 0 2 468.430 2.156 50 0 JEAALN Cc1cc(C)cc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253158 524456852 /nfs/dbraw/zinc/45/68/52/524456852.db2.gz AJSOOOKSQBQWOK-UHFFFAOYSA-N 0 2 488.610 2.449 50 0 JEAALN Cc1cccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)N4CCCC4)CC3)c(C(=O)[O-])c2)c1 ZINC000033253192 524806427 /nfs/dbraw/zinc/80/64/27/524806427.db2.gz BGTAHLFKHHYRLO-UHFFFAOYSA-N 0 2 486.594 2.238 50 0 JEAALN Cc1cccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000033253285 524806897 /nfs/dbraw/zinc/80/68/97/524806897.db2.gz BEIOXKRCQWDJKN-UHFFFAOYSA-N 0 2 486.594 2.238 50 0 JEAALN Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)NC(C)C)CC2)cc1 ZINC000033253247 525594971 /nfs/dbraw/zinc/59/49/71/525594971.db2.gz OEDNHTIUYLFQIH-UHFFFAOYSA-N 0 2 474.583 2.141 50 0 JEAALN COc1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3cc(OC)nc(OC)n3)cc2)cc1 ZINC000000941562 553876998 /nfs/dbraw/zinc/87/69/98/553876998.db2.gz FFSOCQQXWOKYFA-UHFFFAOYSA-N 0 2 474.495 2.321 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)nc(OC)n1 ZINC000002500430 554229391 /nfs/dbraw/zinc/22/93/91/554229391.db2.gz PVDKPFDJOGVKEC-UHFFFAOYSA-N 0 2 464.525 2.404 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C(C)(C)C)cc2)nc(OC)n1 ZINC000002884589 554405839 /nfs/dbraw/zinc/40/58/39/554405839.db2.gz LCWKUMZNZAQBFR-UHFFFAOYSA-N 0 2 453.546 2.154 50 0 JEAALN O=S(=O)(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1NC[C@H]1CCCO1)c1ccccc1F ZINC000009057875 554876900 /nfs/dbraw/zinc/87/69/00/554876900.db2.gz ZFRGSENYYZTLEX-MRXNPFEDSA-N 0 2 499.586 2.238 50 0 JEAALN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CSc3nnc(C)c(=O)[nH]3)[C@@H]2c2ccccc2)cc1 ZINC000009427205 555192106 /nfs/dbraw/zinc/19/21/06/555192106.db2.gz ZLSPORQTJBNEEH-NRFANRHFSA-N 0 2 485.591 2.106 50 0 JEAALN CCOC(=O)N1CCN(C(=O)Cc2csc(NS(=O)(=O)c3ccc(Cl)cc3)n2)CC1 ZINC000009818489 555522660 /nfs/dbraw/zinc/52/26/60/555522660.db2.gz PENNVWTXPMOKQM-UHFFFAOYSA-N 0 2 472.976 2.441 50 0 JEAALN Cn1nc(I)cc1C(=O)Oc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000009971112 555568941 /nfs/dbraw/zinc/56/89/41/555568941.db2.gz YJGUVPVWDQFWNH-GWCFXTLKSA-N 0 2 459.265 2.032 50 0 JEAALN COc1ccccc1NS(=O)(=O)c1cc(N2C(=O)C(C)(C)CS2(=O)=O)ccc1OC ZINC000013720416 555595878 /nfs/dbraw/zinc/59/58/78/555595878.db2.gz QSWUWQBCWSGYLU-UHFFFAOYSA-N 0 2 454.526 2.207 50 0 JEAALN O=C(N[C@@H]1C=CS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000012323069 555952822 /nfs/dbraw/zinc/95/28/22/555952822.db2.gz LJTMWXTUICPQBD-CYBMUJFWSA-N 0 2 467.525 2.277 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2)nc(C)n1 ZINC000012542698 556018111 /nfs/dbraw/zinc/01/81/11/556018111.db2.gz HBPDCKDYRKDXJX-ROUUACIJSA-N 0 2 471.539 2.008 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(C)cc(C)n3)cc2)nc(OC)n1 ZINC000017123562 556220175 /nfs/dbraw/zinc/22/01/75/556220175.db2.gz KDSVUYUFZNFOAT-UHFFFAOYSA-N 0 2 490.567 2.432 50 0 JEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(=O)NC[C@H]3CCCO3)cc1)c2=O ZINC000032959330 556576055 /nfs/dbraw/zinc/57/60/55/556576055.db2.gz GGYUMTZLRRALHU-QGZVFWFLSA-N 0 2 453.520 2.429 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(OC)cc3)cc2C(=O)[O-])CC1 ZINC000008602140 562945782 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CCCCn1c(=O)[nH]c(O)c(C2=NN(C(=O)CC)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O ZINC000101764863 569804040 /nfs/dbraw/zinc/80/40/40/569804040.db2.gz PZEIIWPBJXQGKL-HNNXBMFYSA-N 0 2 474.514 2.156 50 0 JEAALN CCCCn1c(=O)[nH]c(=O)c(C2=NN(C(=O)CC)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1O ZINC000101764863 569804041 /nfs/dbraw/zinc/80/40/41/569804041.db2.gz PZEIIWPBJXQGKL-HNNXBMFYSA-N 0 2 474.514 2.156 50 0 JEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(OC)c(O)c1 ZINC000101765192 569804088 /nfs/dbraw/zinc/80/40/88/569804088.db2.gz LLTFAHKTJFUSIQ-KRWDZBQOSA-N 0 2 464.478 2.092 50 0 JEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1ccc(OC)c(O)c1 ZINC000101765192 569804090 /nfs/dbraw/zinc/80/40/90/569804090.db2.gz LLTFAHKTJFUSIQ-KRWDZBQOSA-N 0 2 464.478 2.092 50 0 JEAALN CCOC(=O)[C@](NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F ZINC000001645395 194130500 /nfs/dbraw/zinc/13/05/00/194130500.db2.gz XYGOTTPSAUZKGN-QGZVFWFLSA-N 0 2 475.449 2.037 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)nc(OC)n1 ZINC000002133049 194157372 /nfs/dbraw/zinc/15/73/72/194157372.db2.gz IYEVRRUIOZZRRM-UHFFFAOYSA-N 0 2 473.536 2.421 50 0 JEAALN CCOC(=O)c1ccc(S(=O)(=O)Nc2c(C(=O)OC)cc(OC)c(OC)c2OC)cc1 ZINC000009963489 195040280 /nfs/dbraw/zinc/04/02/80/195040280.db2.gz PADZMZFFKBCHIJ-UHFFFAOYSA-N 0 2 453.469 2.477 50 0 JEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c([O-])[nH]c(=O)n(Cc2cc(OC)cc(OC)c2)c1=O ZINC000020756313 195216045 /nfs/dbraw/zinc/21/60/45/195216045.db2.gz BJILTRCVLSTIJL-JOCHJYFZSA-N 0 2 478.505 2.033 50 0 biogenic JEAALN COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3c1c(=O)[nH]c(=O)n(Cc2cc(OC)cc(OC)c2)c1[O-] ZINC000020756313 195216047 /nfs/dbraw/zinc/21/60/47/195216047.db2.gz BJILTRCVLSTIJL-JOCHJYFZSA-N 0 2 478.505 2.033 50 0 biogenic JEAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)[O-])CC1 ZINC000033253210 518729416 /nfs/dbraw/zinc/72/94/16/518729416.db2.gz FYUDBENIEWGSMZ-UHFFFAOYSA-N 0 2 474.583 2.222 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cccc(C)c3)cc2C(=O)[O-])CC1 ZINC000033253182 519876766 /nfs/dbraw/zinc/87/67/66/519876766.db2.gz HTDOZOTZCRTDDR-UHFFFAOYSA-N 0 2 474.583 2.142 50 0 JEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000033259880 520618726 /nfs/dbraw/zinc/61/87/26/520618726.db2.gz GWADMLCRFYEMCF-UHFFFAOYSA-N 0 2 474.583 2.224 50 0 JEAALN CCCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)N(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033260004 521412081 /nfs/dbraw/zinc/41/20/81/521412081.db2.gz YITRMKSUAUJUGY-UHFFFAOYSA-N 0 2 488.610 2.348 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)C3CCCC3)cc2)nc(OC)n1 ZINC000008671600 522756052 /nfs/dbraw/zinc/75/60/52/522756052.db2.gz OMBNFUCIRGYDIQ-UHFFFAOYSA-N 0 2 465.557 2.298 50 0 JEAALN COc1ccc(C(=O)Nc2ccc3nc(N4CC[NH+](CC(=O)N(C)C)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033260861 523755068 /nfs/dbraw/zinc/75/50/68/523755068.db2.gz UDIQUWDIUNLPND-UHFFFAOYSA-N 0 2 491.548 2.404 50 0 JEAALN 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ZINC000010188059 555644439 /nfs/dbraw/zinc/64/44/39/555644439.db2.gz NQVXMQISJRMUEF-UHFFFAOYSA-N 0 2 492.560 2.117 50 0 JEAALN O=C(CCn1c(=O)c2cc3c(cc2[nH]c1=S)OCO3)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020644464 555846499 /nfs/dbraw/zinc/84/64/99/555846499.db2.gz DETGKDIKLXPJGL-UHFFFAOYSA-N 0 2 496.545 2.251 50 0 JEAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000064590362 569621499 /nfs/dbraw/zinc/62/14/99/569621499.db2.gz KJINEORVSOCWPQ-UHFFFAOYSA-N 0 2 468.554 2.439 50 0 JEAALN COc1ccc(CCNC(=O)CCc2nnc(-c3ccc4c(c3)OCO4)[nH]c2=O)cc1OC ZINC000034768003 569658903 /nfs/dbraw/zinc/65/89/03/569658903.db2.gz GWBKLTZJHDKDEG-UHFFFAOYSA-N 0 2 452.467 2.282 50 0 JEAALN COc1cccc(Cc2nnc(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[nH]2)c1 ZINC000034768243 569658942 /nfs/dbraw/zinc/65/89/42/569658942.db2.gz YVXJOLLABQRPQV-UHFFFAOYSA-N 0 2 452.511 2.485 50 0 JEAALN O=C(c1nc(-c2csc(S(=O)(=O)Nc3ccc(F)c(F)c3)c2)no1)N1CCOCC1 ZINC000065097574 569661295 /nfs/dbraw/zinc/66/12/95/569661295.db2.gz XZAGYZPMOHCZFE-UHFFFAOYSA-N 0 2 456.452 2.350 50 0 JEAALN O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000084405643 569709133 /nfs/dbraw/zinc/70/91/33/569709133.db2.gz KERQJSFNNYANLF-HOTGVXAUSA-N 0 2 460.537 2.224 50 0 JEAALN COc1ccc(CCn2c(=O)c3ccc(C(=O)N4CCOCC4)cc3[nH]c2=S)cc1OC ZINC000084921231 569709684 /nfs/dbraw/zinc/70/96/84/569709684.db2.gz IGYSMWKLGOTDAG-UHFFFAOYSA-N 0 2 455.536 2.418 50 0 JEAALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000101455905 569797918 /nfs/dbraw/zinc/79/79/18/569797918.db2.gz WMDIZSYASQPQKQ-MRXNPFEDSA-N 0 2 468.853 2.311 50 0 JEAALN COc1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccc(Cl)cc4)c3O)=NN2)c(OC)c1OC ZINC000101762656 569803661 /nfs/dbraw/zinc/80/36/61/569803661.db2.gz RSFSVQDCOBHXDK-AWEZNQCLSA-N 0 2 472.885 2.349 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c(S(N)(=O)=O)c3)cc2)no1 ZINC000003393271 194311608 /nfs/dbraw/zinc/31/16/08/194311608.db2.gz XRYSGPXEEGYFDJ-UHFFFAOYSA-N 0 2 470.916 2.337 50 0 JEAALN Cc1nnc(S[C@H](C)C(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)[nH]c1=O ZINC000012631231 195063558 /nfs/dbraw/zinc/06/35/58/195063558.db2.gz DJABFHLGFCBFCZ-GFCCVEGCSA-N 0 2 471.992 2.421 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3CC)c(C(=O)[O-])c2)CC1 ZINC000033260000 519876752 /nfs/dbraw/zinc/87/67/52/519876752.db2.gz OKSRRSZXKQBOGZ-UHFFFAOYSA-N 0 2 488.610 2.396 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cc(F)ccc3F)cc2C(=O)[O-])CC1 ZINC000033253180 519876843 /nfs/dbraw/zinc/87/68/43/519876843.db2.gz QEZKFVZLWODHRM-UHFFFAOYSA-N 0 2 496.536 2.112 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000033253279 519876885 /nfs/dbraw/zinc/87/68/85/519876885.db2.gz USXBULIGAKSPNC-UHFFFAOYSA-N 0 2 496.536 2.112 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000033253271 519876893 /nfs/dbraw/zinc/87/68/93/519876893.db2.gz CCCRXRMNRQWIOS-UHFFFAOYSA-N 0 2 474.583 2.142 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000033253273 519876901 /nfs/dbraw/zinc/87/69/01/519876901.db2.gz YMSXTTLXZARJJF-UHFFFAOYSA-N 0 2 488.610 2.451 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2C(=O)[O-])CC1 ZINC000033253181 519877051 /nfs/dbraw/zinc/87/70/51/519877051.db2.gz BMZYAIRRHSIJLW-UHFFFAOYSA-N 0 2 496.536 2.112 50 0 JEAALN CCCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CC4)ccc3n2)CC1 ZINC000033260836 520618583 /nfs/dbraw/zinc/61/85/83/520618583.db2.gz KTYXLHSIPXOIGG-UHFFFAOYSA-N 0 2 453.543 2.320 50 0 JEAALN CCN(CC)S(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1 ZINC000016154466 520807654 /nfs/dbraw/zinc/80/76/54/520807654.db2.gz APHGUKRTXSVBHB-UHFFFAOYSA-N 0 2 486.568 2.322 50 0 JEAALN COCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)[O-])CC1 ZINC000033078778 523894542 /nfs/dbraw/zinc/89/45/42/523894542.db2.gz UZOUTOBVPVETBE-UHFFFAOYSA-N 0 2 474.945 2.175 50 0 JEAALN COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)cn1 ZINC000012522084 524066731 /nfs/dbraw/zinc/06/67/31/524066731.db2.gz BFVQKLLFPOHNFQ-SFHVURJKSA-N 0 2 467.551 2.443 50 0 JEAALN COc1ccc(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)cn1 ZINC000012522084 524066732 /nfs/dbraw/zinc/06/67/32/524066732.db2.gz BFVQKLLFPOHNFQ-SFHVURJKSA-N 0 2 467.551 2.443 50 0 JEAALN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)c(C(=O)[O-])c2)c1 ZINC000033253149 524194080 /nfs/dbraw/zinc/19/40/80/524194080.db2.gz IOZOFCGEZJZXGU-UHFFFAOYSA-N 0 2 488.610 2.449 50 0 JEAALN O=C(Cc1csc(NS(=O)(=O)c2ccc(F)cc2)n1)N1CCN(c2ccccn2)CC1 ZINC000012324129 527337684 /nfs/dbraw/zinc/33/76/84/527337684.db2.gz JETMSNPOZYKELE-UHFFFAOYSA-N 0 2 461.544 2.369 50 0 JEAALN CCOC(=O)C1C(COC(=O)c2ccccc2NS(C)(=O)=O)=NC(=O)N[C@H]1c1ccccc1 ZINC000009217291 554985821 /nfs/dbraw/zinc/98/58/21/554985821.db2.gz RXFJMNKIHPBXTR-IBGZPJMESA-N 0 2 473.507 2.086 50 0 JEAALN CCOc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)cc1 ZINC000009327344 555097576 /nfs/dbraw/zinc/09/75/76/555097576.db2.gz NFRLIYVGTNKRGZ-UHFFFAOYSA-N 0 2 472.548 2.002 50 0 JEAALN O=C(CCNC1=NS(=O)(=O)c2ccccc21)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000009366335 555127664 /nfs/dbraw/zinc/12/76/64/555127664.db2.gz FTPVWFRZLFAVSK-UHFFFAOYSA-N 0 2 491.576 2.011 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cnc4sccn4c3=O)cc2)nc(C)n1 ZINC000009381281 555143733 /nfs/dbraw/zinc/14/37/33/555143733.db2.gz MGTDIUGXAMGRML-UHFFFAOYSA-N 0 2 456.509 2.216 50 0 JEAALN COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)cc1NC(C)=O ZINC000009698210 555425542 /nfs/dbraw/zinc/42/55/42/555425542.db2.gz IOFDEGCRFIEWHB-UHFFFAOYSA-N 0 2 477.524 2.045 50 0 JEAALN CCCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1c(C)noc1C ZINC000010513060 555722201 /nfs/dbraw/zinc/72/22/01/555722201.db2.gz SDMXNPJWOAWURM-UHFFFAOYSA-N 0 2 472.589 2.325 50 0 JEAALN O=C(CSc1[nH]c(-c2ccccc2)nc1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000011695894 555802669 /nfs/dbraw/zinc/80/26/69/555802669.db2.gz NFAWFQPHUUIAAF-MRXNPFEDSA-N 0 2 491.616 2.305 50 0 JEAALN O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000011695894 555802672 /nfs/dbraw/zinc/80/26/72/555802672.db2.gz NFAWFQPHUUIAAF-MRXNPFEDSA-N 0 2 491.616 2.305 50 0 JEAALN CCCNS(=O)(=O)c1ccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2Cl)cc1 ZINC000023144797 556022986 /nfs/dbraw/zinc/02/29/86/556022986.db2.gz LCJKRHFQPUKTMC-UHFFFAOYSA-N 0 2 466.990 2.233 50 0 JEAALN Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)C[C@@H]3SC(N4CCCC4)=NC3=O)cc2)c(=O)[nH]1 ZINC000023718213 556085392 /nfs/dbraw/zinc/08/53/92/556085392.db2.gz CPCILMSNKZHSGH-IBGZPJMESA-N 0 2 481.578 2.344 50 0 JEAALN Cc1cc(C)c(CNC(=O)c2ccc(NC(=O)CC3SC(N4CCCC4)=NC3=O)cc2)c(=O)[nH]1 ZINC000023718213 556085394 /nfs/dbraw/zinc/08/53/94/556085394.db2.gz CPCILMSNKZHSGH-IBGZPJMESA-N 0 2 481.578 2.344 50 0 JEAALN COC(=O)C1CCN(C(=O)CCc2csc(NS(=O)(=O)c3ccc(F)cc3)n2)CC1 ZINC000016848404 556169701 /nfs/dbraw/zinc/16/97/01/556169701.db2.gz PCAVIBFRXRPJOZ-UHFFFAOYSA-N 0 2 455.533 2.427 50 0 JEAALN COCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2Cl)CC1 ZINC000032946547 556561329 /nfs/dbraw/zinc/56/13/29/556561329.db2.gz UXWJBVNPYYELNZ-UHFFFAOYSA-N 0 2 474.945 2.175 50 0 JEAALN COc1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)NC(C)C)CC2)cc1 ZINC000032947093 556562223 /nfs/dbraw/zinc/56/22/23/556562223.db2.gz ATTMQWGKCDLKQM-UHFFFAOYSA-N 0 2 454.527 2.292 50 0 JEAALN COC(=O)c1ccc2c(c1)[nH]c(=S)n(CCC(=O)N1CCN(c3ccccc3OC)CC1)c2=O ZINC000032959232 556575827 /nfs/dbraw/zinc/57/58/27/556575827.db2.gz DWSSKUSFECTPBF-UHFFFAOYSA-N 0 2 482.562 2.219 50 0 JEAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(NC(=O)c3ccc(C)cc3)c(C(=O)[O-])c2)CC1 ZINC000064589311 569620827 /nfs/dbraw/zinc/62/08/27/569620827.db2.gz WALWCCXIBADQIG-UHFFFAOYSA-N 0 2 468.554 2.220 50 0 JEAALN COc1ccc(C(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000064590242 569621343 /nfs/dbraw/zinc/62/13/43/569621343.db2.gz ZPRMDJFTLXYKHG-UHFFFAOYSA-N 0 2 454.527 2.292 50 0 JEAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCOCC3)CC2)ccc1NC(=O)c1cccc(Cl)c1 ZINC000064590302 569621392 /nfs/dbraw/zinc/62/13/92/569621392.db2.gz BDJNHXYGVZKLAZ-UHFFFAOYSA-N 0 2 486.956 2.271 50 0 JEAALN O=C([O-])c1cc(N2CC[NH+](CC(=O)N3CCCC3)CC2)ccc1NC(=O)COc1ccccc1 ZINC000064590354 569621433 /nfs/dbraw/zinc/62/14/33/569621433.db2.gz QZPRVQURCBZNCF-UHFFFAOYSA-N 0 2 466.538 2.147 50 0 JEAALN CCOCCOc1ccc(-c2nnc(CCC(=O)NCc3ccncc3)c(=O)[nH]2)cc1OC ZINC000034766952 569658599 /nfs/dbraw/zinc/65/85/99/569658599.db2.gz PWYKSANMKYASHN-UHFFFAOYSA-N 0 2 453.499 2.312 50 0 JEAALN Cc1ccnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3CCC(=O)N2CCCCC2)c1 ZINC000095857710 569729230 /nfs/dbraw/zinc/72/92/30/569729230.db2.gz RBPBVSYXEYVNCO-UHFFFAOYSA-N 0 2 460.581 2.970 50 0 JEAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)cc(OC)c1O ZINC000101763155 569803781 /nfs/dbraw/zinc/80/37/81/569803781.db2.gz UUMRTDWRZJMUNN-ZDUSSCGKSA-N 0 2 458.858 2.046 50 0 JEAALN COc1cc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)cc(OC)c1OC ZINC000101763101 569803936 /nfs/dbraw/zinc/80/39/36/569803936.db2.gz MWZRNYXISFYSIO-AWEZNQCLSA-N 0 2 472.885 2.349 50 0 JEAALN COc1cc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)cc(OC)c1OC ZINC000101763107 569804033 /nfs/dbraw/zinc/80/40/33/569804033.db2.gz MWZRNYXISFYSIO-CQSZACIVSA-N 0 2 472.885 2.349 50 0 JEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101765110 569804110 /nfs/dbraw/zinc/80/41/10/569804110.db2.gz PROACGHOAQRVJH-GOSISDBHSA-N 0 2 478.505 2.395 50 0 JEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@@H]1c1ccc(OC)c(OC)c1 ZINC000101765110 569804111 /nfs/dbraw/zinc/80/41/11/569804111.db2.gz PROACGHOAQRVJH-GOSISDBHSA-N 0 2 478.505 2.395 50 0 JEAALN Cc1c(C)[n+]([O-])c([C@H](c2cccc(O)c2)c2c(O)n(C)c(=O)n(C)c2=O)n1Cc1ccccc1 ZINC000263587099 570172101 /nfs/dbraw/zinc/17/21/01/570172101.db2.gz CARDYERFCSLQHH-HXUWFJFHSA-N 0 2 462.506 2.291 50 0 JEAALN Cn1nc(I)cc1C(=O)Oc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000000710689 193902607 /nfs/dbraw/zinc/90/26/07/193902607.db2.gz YJGUVPVWDQFWNH-MFKMUULPSA-N 0 2 459.265 2.032 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)nc(C)n1 ZINC000001105800 194025494 /nfs/dbraw/zinc/02/54/94/194025494.db2.gz UBXBVHWZLLSFDM-UHFFFAOYSA-N 0 2 465.491 2.129 50 0 JEAALN COc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCN2CCOCC2)ccc1Cl ZINC000003204768 194238749 /nfs/dbraw/zinc/23/87/49/194238749.db2.gz BMCWYGUNKFQGTI-UHFFFAOYSA-N 0 2 453.948 2.211 50 0 JEAALN CCCC(=O)N[C@@](Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F ZINC000003991788 194368171 /nfs/dbraw/zinc/36/81/71/194368171.db2.gz RKNSIVLGOUJKML-SFHVURJKSA-N 0 2 489.476 2.427 50 0 JEAALN COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)[N@H+](C)CC3)OCO2 ZINC000020756730 195215898 /nfs/dbraw/zinc/21/58/98/195215898.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N 0 2 471.897 2.210 50 0 biogenic JEAALN COc1c2c(cc3c1[C@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020756730 195215900 /nfs/dbraw/zinc/21/59/00/195215900.db2.gz DNGUCXIXYNYDMS-GOSISDBHSA-N 0 2 471.897 2.210 50 0 biogenic JEAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccccc2)CC1 ZINC000033253302 518730845 /nfs/dbraw/zinc/73/08/45/518730845.db2.gz DRIVGETUIVFQCK-UHFFFAOYSA-N 0 2 474.583 2.222 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)C4CCC4)ccc3n2)CC1 ZINC000033260880 519876715 /nfs/dbraw/zinc/87/67/15/519876715.db2.gz KMFOSDFRRCYONL-UHFFFAOYSA-N 0 2 453.543 2.320 50 0 JEAALN CCS(=O)(=O)Nc1cc(C(=O)[O-])ccc1N1CC[NH+](CC(=O)Nc2cccc(C)c2)CC1 ZINC000033253297 521684583 /nfs/dbraw/zinc/68/45/83/521684583.db2.gz IWSVDVMSDKJSML-UHFFFAOYSA-N 0 2 460.556 2.216 50 0 JEAALN Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NCC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259955 525606453 /nfs/dbraw/zinc/60/64/53/525606453.db2.gz ILGUTNFYDMKFFX-UHFFFAOYSA-N 0 2 488.610 2.388 50 0 JEAALN O=C(c1ccco1)N1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(C[C@@H]2CCCO2)c3=O)CC1 ZINC000008662224 526829966 /nfs/dbraw/zinc/82/99/66/526829966.db2.gz UGFADGUBYSQYNU-INIZCTEOSA-N 0 2 468.535 2.429 50 0 JEAALN O=C(CS(=O)(=O)Cc1ccccc1)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002191251 527007153 /nfs/dbraw/zinc/00/71/53/527007153.db2.gz FLEYKLMHDOQYAU-UHFFFAOYSA-N 0 2 451.551 2.497 50 0 JEAALN CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)cc21 ZINC000002482400 554226080 /nfs/dbraw/zinc/22/60/80/554226080.db2.gz ZOZSAMFREJOYJX-UHFFFAOYSA-N 0 2 489.525 2.378 50 0 JEAALN O=c1[nH]c(=O)n(-c2ccccc2)c(O)c1[C@H]1c2ccccc2Oc2[nH]c(=O)n(-c3ccccc3)c(=O)c21 ZINC000009235680 555009651 /nfs/dbraw/zinc/00/96/51/555009651.db2.gz PCPXIEKNSOKNRZ-LJQANCHMSA-N 0 2 494.463 2.357 50 0 JEAALN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cccs2)c1 ZINC000009511951 555301352 /nfs/dbraw/zinc/30/13/52/555301352.db2.gz VMKVELYXMZRION-UHFFFAOYSA-N 0 2 459.615 2.416 50 0 JEAALN NC(=O)[C@H](NC(=O)c1cccc(NC(=O)C[C@H]2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009516548 555308524 /nfs/dbraw/zinc/30/85/24/555308524.db2.gz UUBFWDLPPTZUNJ-TZIWHRDSSA-N 0 2 493.589 2.456 50 0 JEAALN NC(=O)[C@H](NC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1)c1ccccc1 ZINC000009516548 555308525 /nfs/dbraw/zinc/30/85/25/555308525.db2.gz UUBFWDLPPTZUNJ-TZIWHRDSSA-N 0 2 493.589 2.456 50 0 JEAALN CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)C[C@@H]2SC(N3CCCCC3)=NC2=O)c1 ZINC000009536658 555330165 /nfs/dbraw/zinc/33/01/65/555330165.db2.gz JYUUXYDTUFMYCT-KRWDZBQOSA-N 0 2 473.599 2.144 50 0 JEAALN CC(C)(C)NC(=O)CNC(=O)c1cccc(NC(=O)CC2SC(N3CCCCC3)=NC2=O)c1 ZINC000009536658 555330168 /nfs/dbraw/zinc/33/01/68/555330168.db2.gz JYUUXYDTUFMYCT-KRWDZBQOSA-N 0 2 473.599 2.144 50 0 JEAALN O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc2nc(NS(=O)(=O)c3ccc(F)cc3)sc2c1 ZINC000013730970 555603510 /nfs/dbraw/zinc/60/35/10/555603510.db2.gz PEBIRPHQIFZMJA-CYBMUJFWSA-N 0 2 469.541 2.153 50 0 JEAALN COC(CNC(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1=O)OC ZINC000020211958 555704894 /nfs/dbraw/zinc/70/48/94/555704894.db2.gz VMIMQGGQXHCCHU-UHFFFAOYSA-N 0 2 477.564 2.400 50 0 JEAALN COC(CNC(=O)c1cnc2ccc(S(=O)(=O)Nc3cccc(SC)c3)cc2c1O)OC ZINC000020211958 555704897 /nfs/dbraw/zinc/70/48/97/555704897.db2.gz VMIMQGGQXHCCHU-UHFFFAOYSA-N 0 2 477.564 2.400 50 0 JEAALN COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)Nc1ccccc1OC(C)C ZINC000011858345 555838231 /nfs/dbraw/zinc/83/82/31/555838231.db2.gz OMGGEIIUSPWKKV-UHFFFAOYSA-N 0 2 454.526 2.350 50 0 JEAALN CCCCn1c(=O)[nH]c(O)c([C@@H]2c3cc(OC)ccc3Oc3[nH]c(=O)n(CCCC)c(=O)c32)c1=O ZINC000016956685 556187567 /nfs/dbraw/zinc/18/75/67/556187567.db2.gz XRJZRPZEJUOIBO-INIZCTEOSA-N 0 2 484.509 2.399 50 0 JEAALN COCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NC(=O)c2ccccc2C)CC1 ZINC000032946887 556562219 /nfs/dbraw/zinc/56/22/19/556562219.db2.gz NAAWNSUGKYBRMR-UHFFFAOYSA-N 0 2 468.554 2.220 50 0 JEAALN Cc1ccc(NS(=O)(=O)c2ccc3c(c2)N(Cc2noc(C4CCC4)n2)C(=O)CO3)nc1 ZINC000064450739 569617336 /nfs/dbraw/zinc/61/73/36/569617336.db2.gz SSBJKGKJDYICAF-UHFFFAOYSA-N 0 2 455.496 2.767 50 0 JEAALN CCOC(=O)[C@H]1CCCN(C(=O)CCc2nnc(-c3ccc(OCCOC)cc3)[nH]c2=O)C1 ZINC000034763865 569658092 /nfs/dbraw/zinc/65/80/92/569658092.db2.gz USAFRJHKSIGZNE-KRWDZBQOSA-N 0 2 458.515 2.004 50 0 JEAALN COc1ccc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCOCC4)n3)cs2)c(OC)c1 ZINC000065097483 569661159 /nfs/dbraw/zinc/66/11/59/569661159.db2.gz DLUUAAAXFVCTGI-UHFFFAOYSA-N 0 2 480.524 2.089 50 0 JEAALN CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)c1 ZINC000065116150 569666135 /nfs/dbraw/zinc/66/61/35/569666135.db2.gz ZGPXIUNFAUQMQL-UHFFFAOYSA-N 0 2 494.551 2.319 50 0 JEAALN COCc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=O)N(CC(=O)OCc2ccccc2)C1=O ZINC000035829550 569713053 /nfs/dbraw/zinc/71/30/53/569713053.db2.gz IMBOFHJIDZJNCD-UNOMPAQXSA-N 0 2 462.462 2.360 50 0 JEAALN C[C@@H](C(=O)Nc1cccc(NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2F)c1)n1cccn1 ZINC000095381775 569722932 /nfs/dbraw/zinc/72/29/32/569722932.db2.gz MTMCGRGZWBLLBW-ZDUSSCGKSA-N 0 2 466.516 2.426 50 0 JEAALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101765152 569804230 /nfs/dbraw/zinc/80/42/30/569804230.db2.gz MMLVXXGWOAZDGG-KRWDZBQOSA-N 0 2 494.504 2.101 50 0 JEAALN CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(Cc3ccccc3)c2O)C[C@H]1c1cc(OC)c(O)c(OC)c1 ZINC000101765152 569804233 /nfs/dbraw/zinc/80/42/33/569804233.db2.gz MMLVXXGWOAZDGG-KRWDZBQOSA-N 0 2 494.504 2.101 50 0 JEAALN O=C(CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000103012976 569831765 /nfs/dbraw/zinc/83/17/65/569831765.db2.gz LIUWEQMOMCGOLE-IYBDPMFKSA-N 0 2 462.553 2.448 50 0 JEAALN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2)nc(C)n1 ZINC000103035780 569832255 /nfs/dbraw/zinc/83/22/55/569832255.db2.gz HBPDCKDYRKDXJX-HDICACEKSA-N 0 2 471.539 2.008 50 0 JEAALN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4C3=O)cc2)s1 ZINC000001769932 194135859 /nfs/dbraw/zinc/13/58/59/194135859.db2.gz VPNSFOPFDHOCJQ-UHFFFAOYSA-N 0 2 471.520 2.136 50 0 JEAALN COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(N4C(=O)CCC4=O)c3)cc2)ncn1 ZINC000001794616 194141527 /nfs/dbraw/zinc/14/15/27/194141527.db2.gz FWAJVOXAGLDTAL-UHFFFAOYSA-N 0 2 481.490 2.192 50 0 JEAALN COc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000003428788 194321404 /nfs/dbraw/zinc/32/14/04/194321404.db2.gz UPPQEXBWXNOBKS-UHFFFAOYSA-N 0 2 496.592 2.260 50 0 JEAALN COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)[N@H+](C)CC3)OCO2 ZINC000020756735 195215838 /nfs/dbraw/zinc/21/58/38/195215838.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N 0 2 471.897 2.210 50 0 biogenic JEAALN COc1c2c(cc3c1[C@@H](c1c([O-])n(C)c(=O)n(-c4ccc(Cl)cc4)c1=O)[N@@H+](C)CC3)OCO2 ZINC000020756735 195215840 /nfs/dbraw/zinc/21/58/40/195215840.db2.gz DNGUCXIXYNYDMS-SFHVURJKSA-N 0 2 471.897 2.210 50 0 biogenic JEAALN COCCCn1c(=O)c2ccc(C(=O)N3CCNC(=O)[C@H]3c3ccccc3)cc2[nH]c1=S ZINC000058152963 195367109 /nfs/dbraw/zinc/36/71/09/195367109.db2.gz GCZZLKIQAPWZDH-LJQANCHMSA-N 0 2 452.536 2.035 50 0 JEAALN COCCCn1c(=O)c2ccc(C(=O)N3CCNC(=O)[C@@H]3c3ccccc3)cc2[nH]c1=S ZINC000058152961 195367132 /nfs/dbraw/zinc/36/71/32/195367132.db2.gz GCZZLKIQAPWZDH-IBGZPJMESA-N 0 2 452.536 2.035 50 0 JEAALN CC(C)(C)NC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)[O-])CC1 ZINC000033253209 518728939 /nfs/dbraw/zinc/72/89/39/518728939.db2.gz GDDNTSIPDDCCLW-UHFFFAOYSA-N 0 2 492.573 2.361 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(NS(=O)(=O)c3cc(C)ccc3C)cc2C(=O)[O-])CC1 ZINC000033253173 519876780 /nfs/dbraw/zinc/87/67/80/519876780.db2.gz CHNZXRMNMXZICA-UHFFFAOYSA-N 0 2 488.610 2.451 50 0 JEAALN CCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(CC)cc2)CC1 ZINC000033253276 519877083 /nfs/dbraw/zinc/87/70/83/519877083.db2.gz FXMJDZHLJCNMAT-UHFFFAOYSA-N 0 2 488.610 2.396 50 0 JEAALN CCCCNC(=O)C[NH+]1CCN(c2ccc(C(=O)[O-])cc2NS(=O)(=O)c2ccc(F)cc2)CC1 ZINC000033253260 520617455 /nfs/dbraw/zinc/61/74/55/520617455.db2.gz NZNVWACBMNKZQN-UHFFFAOYSA-N 0 2 492.573 2.363 50 0 JEAALN CCOc1ccc(C(c2c(O)nc(SC)n(C)c2=O)c2c(O)nc(SC)n(C)c2=O)cc1 ZINC000016225425 520928684 /nfs/dbraw/zinc/92/86/84/520928684.db2.gz ZSUZVFBHXZUIOQ-UHFFFAOYSA-N 0 2 476.580 2.308 50 0 JEAALN CCS(=O)(=O)Nc1ccc(N2CC[NH+](CC(=O)Nc3cccc(C)c3)CC2)c(C(=O)[O-])c1 ZINC000033253203 521684849 /nfs/dbraw/zinc/68/48/49/521684849.db2.gz RKBPFOCCQPJRKE-UHFFFAOYSA-N 0 2 460.556 2.216 50 0 JEAALN CCc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CC[NH+](CC(=O)NC(C)C)CC2)cc1 ZINC000033253252 524016768 /nfs/dbraw/zinc/01/67/68/524016768.db2.gz WVDUTNWIYAEHMX-UHFFFAOYSA-N 0 2 488.610 2.395 50 0 JEAALN CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH+](CC(=O)NC(C)C)CC3)cc2C(=O)[O-])cc1 ZINC000033259979 524017431 /nfs/dbraw/zinc/01/74/31/524017431.db2.gz IQLCNHMWBMERPO-UHFFFAOYSA-N 0 2 488.610 2.395 50 0 JEAALN COc1ccc(CNC(=O)c2ccc(NC(=O)C[C@H]3SC(N4CCCC4)=NC3=O)cc2)cn1 ZINC000012522085 524066665 /nfs/dbraw/zinc/06/66/65/524066665.db2.gz 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