smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC([O-])=NC(=O)c1cn(CCSc2cc(C(F)(F)F)nc3ccccc32)c(=O)[nH]c1=O ZINC000001039331 194007764 /nfs/dbraw/zinc/00/77/64/194007764.db2.gz NDCNIYCEHLWAGS-UHFFFAOYSA-N -1 3 482.440 2.782 50 0 JFAAHM CCOC(=O)[N-]C(=O)c1cn(CCSc2cc(C(F)(F)F)nc3ccccc32)c(=O)[nH]c1=O ZINC000001039331 194007766 /nfs/dbraw/zinc/00/77/66/194007766.db2.gz NDCNIYCEHLWAGS-UHFFFAOYSA-N -1 3 482.440 2.782 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000002867241 194166979 /nfs/dbraw/zinc/16/69/79/194166979.db2.gz SUCLMCSWDCQQIJ-KRWDZBQOSA-N -1 3 490.847 2.796 50 0 JFAAHM O=C(CC[C@@H]1N=C2c3ccccc3[N-]C(=S)N2C1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000002966776 194184444 /nfs/dbraw/zinc/18/44/44/194184444.db2.gz ICRWAULAPUNUJD-NRFANRHFSA-N -1 3 461.591 2.915 50 0 JFAAHM COc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2[O-])cc1 ZINC000003310651 194276409 /nfs/dbraw/zinc/27/64/09/194276409.db2.gz HJZBKQSHTBVMPU-UHFFFAOYSA-N -1 3 455.488 2.919 50 0 JFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N(CCc1ccccc1)Cc1ccccc1 ZINC000003298102 194271509 /nfs/dbraw/zinc/27/15/09/194271509.db2.gz GIGDPGLVYRBSED-UHFFFAOYSA-N -1 3 471.513 2.505 50 0 JFAAHM O=C(COC(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)Nc1ccc2c(c1)OCCO2 ZINC000003425245 194319914 /nfs/dbraw/zinc/31/99/14/194319914.db2.gz CPOVKEKLLHUUSW-UHFFFAOYSA-N -1 3 489.333 2.615 50 0 JFAAHM CCOC(=O)[C@@]([O-])(c1ccc(N[C@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000004047836 194372524 /nfs/dbraw/zinc/37/25/24/194372524.db2.gz MMPFIHNQKYQBSV-DLBZAZTESA-N -1 3 488.381 2.678 50 0 JFAAHM COc1ccccc1OCCN1C(=O)[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000009925781 195024136 /nfs/dbraw/zinc/02/41/36/195024136.db2.gz WVLKPGOEXUEMID-DEOSSOPVSA-N -1 3 482.562 2.893 50 0 JFAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(Cn2cccn2)cc1 ZINC000012625646 195059556 /nfs/dbraw/zinc/05/95/56/195059556.db2.gz ICUFKIUWNOJYQJ-FQEVSTJZSA-N -1 3 476.599 2.787 50 0 JFAAHM C[C@@H](OC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000012791705 195132539 /nfs/dbraw/zinc/13/25/39/195132539.db2.gz ASXQAIYZZBYNBN-CSNVJCEJSA-N -1 3 452.598 2.819 50 0 JFAAHM C[C@@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 ZINC000020822279 195229614 /nfs/dbraw/zinc/22/96/14/195229614.db2.gz KISAMXYYNQOBGS-YJYMSZOUSA-N -1 3 493.409 2.571 50 0 JFAAHM COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000020896413 195240207 /nfs/dbraw/zinc/24/02/07/195240207.db2.gz WDFIIDXPUVIQQR-IBGZPJMESA-N -1 3 463.537 2.772 50 0 JFAAHM Cc1ccc(CC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1 ZINC000021178111 195290871 /nfs/dbraw/zinc/29/08/71/195290871.db2.gz LKZVMUIKWZIQGU-LJQANCHMSA-N -1 3 460.513 2.959 50 0 JFAAHM Cc1ccc(OCC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccccc4)c(=O)[n-]3)C2)cc1 ZINC000021178153 195290898 /nfs/dbraw/zinc/29/08/98/195290898.db2.gz ZBTBNBGRRCWWHT-LJQANCHMSA-N -1 3 458.522 2.656 50 0 JFAAHM Cc1cc(S(=O)(=O)[N-]c2cccc(-c3nnc4n3CCCCC4)c2)ccc1-n1cnnn1 ZINC000058163698 195369897 /nfs/dbraw/zinc/36/98/97/195369897.db2.gz AKWFSIZOLFGFGQ-UHFFFAOYSA-N -1 3 450.528 2.756 50 0 JFAAHM Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1[C@H]1SCC(=O)Nc2c1c(=O)[n-]n2C1CCSCC1 ZINC000096116760 129972793 /nfs/dbraw/zinc/97/27/93/129972793.db2.gz LCEHDHHMYHYSCX-KBXCAEBGSA-N -1 3 497.668 2.604 50 0 JFAAHM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc21)N1CCOCC1 ZINC000096324124 130068475 /nfs/dbraw/zinc/06/84/75/130068475.db2.gz AQJHDHCSFIEBJW-UHFFFAOYSA-N -1 3 481.983 2.766 50 0 JFAAHM O=C1[N-]C(=S)NC(=O)C1=C1C=C(c2ccccc2)N(CCN2CCOCC2)[C@H]2CCCC[C@@H]12 ZINC000096346841 130074375 /nfs/dbraw/zinc/07/43/75/130074375.db2.gz QXGPZMFKSMMFLJ-ICSRJNTNSA-N -1 3 466.607 2.902 50 0 JFAAHM CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)Nc3ccc(F)cc3F)cc2c1[O-] ZINC000009833766 519893839 /nfs/dbraw/zinc/89/38/39/519893839.db2.gz DQKOKNMVBZRNSI-UHFFFAOYSA-N -1 3 465.478 2.764 50 0 JFAAHM CCOc1cc(C(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)ccc1[O-] ZINC000008825281 520653862 /nfs/dbraw/zinc/65/38/62/520653862.db2.gz NVMBOOWSTABHLN-UHFFFAOYSA-N -1 3 486.590 2.776 50 0 JFAAHM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033034282 521207150 /nfs/dbraw/zinc/20/71/50/521207150.db2.gz GNIDHVPTGGHOAO-UHFFFAOYSA-N -1 3 472.611 2.968 50 0 JFAAHM CCN1CCN(c2ccc([N-]S(=O)(=O)c3c(C)nc4sccn4c3=O)cc2Cl)CC1 ZINC000008594521 521699316 /nfs/dbraw/zinc/69/93/16/521699316.db2.gz PYHXSASAAZQSPM-UHFFFAOYSA-N -1 3 468.004 2.661 50 0 JFAAHM CCN1C[C@@H](CN(C)C(=O)c2ccccc2SC[C@@]2(C)NC(=O)[N-]C2=O)Oc2ccccc21 ZINC000012522183 521727625 /nfs/dbraw/zinc/72/76/25/521727625.db2.gz UQRLGQALGZWJFD-VOIUYBSRSA-N -1 3 468.579 2.736 50 0 JFAAHM COc1ccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)cc1 ZINC000012371058 523323761 /nfs/dbraw/zinc/32/37/61/523323761.db2.gz VBDAGBKOHCEOLX-QFIPXVFZSA-N -1 3 494.470 2.721 50 0 JFAAHM CN1CCN(C(=O)c2ccc(OCc3nnc(C(=O)[N-]c4ccccc4F)s3)cc2)CC1 ZINC000033114313 523882334 /nfs/dbraw/zinc/88/23/34/523882334.db2.gz HOTWYGZYJFIIRX-UHFFFAOYSA-N -1 3 455.515 2.896 50 0 JFAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)cc1 ZINC000033115439 524017194 /nfs/dbraw/zinc/01/71/94/524017194.db2.gz PORUAGLTZOAAQQ-UHFFFAOYSA-N -1 3 471.623 2.920 50 0 JFAAHM COc1ccccc1NC(=O)[N-]c1snnc1C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000033436089 524616391 /nfs/dbraw/zinc/61/63/91/524616391.db2.gz JORQEADSHGXBEM-KGLIPLIRSA-N -1 3 466.523 2.612 50 0 JFAAHM C[C@H](NC(=O)COC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(F)cc1F ZINC000022618224 524965710 /nfs/dbraw/zinc/96/57/10/524965710.db2.gz GURFDOUGNAPTBN-JTQLQIEISA-N -1 3 481.304 2.971 50 0 JFAAHM Cc1ccc(NC(=O)CN2C(=O)N[C@@](C)(C3CC3)C2=O)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000022743996 525048432 /nfs/dbraw/zinc/04/84/32/525048432.db2.gz KCYWMPVYNNGNON-QFIPXVFZSA-N -1 3 474.514 2.594 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccncc3)ccc2N2CCNCC2)c(C)c1 ZINC000033033852 525593859 /nfs/dbraw/zinc/59/38/59/525593859.db2.gz GNZBMCUNOPMWKC-UHFFFAOYSA-N -1 3 479.606 2.839 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)c(C)c1 ZINC000033033826 525594300 /nfs/dbraw/zinc/59/43/00/525594300.db2.gz SYIHRSYCXHTPKJ-UHFFFAOYSA-N -1 3 479.606 2.839 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)c(C)c1 ZINC000033115435 525603030 /nfs/dbraw/zinc/60/30/30/525603030.db2.gz MLJLYJBDQOOUIC-UHFFFAOYSA-N -1 3 471.623 2.974 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)cc1C ZINC000033115496 525603182 /nfs/dbraw/zinc/60/31/82/525603182.db2.gz ORPXJOILXFWLCQ-UHFFFAOYSA-N -1 3 457.596 2.584 50 0 JFAAHM COc1cccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccccc3)ccc2N2CCNCC2)c1 ZINC000033033904 526243893 /nfs/dbraw/zinc/24/38/93/526243893.db2.gz YAQXEPVBVIFIQA-UHFFFAOYSA-N -1 3 480.590 2.836 50 0 JFAAHM O=C(NCc1ccccc1)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccccc2)c1 ZINC000033033867 526737735 /nfs/dbraw/zinc/73/77/35/526737735.db2.gz LCBYKUJYGUTMKQ-UHFFFAOYSA-N -1 3 450.564 2.827 50 0 JFAAHM O=C(COC(=O)c1c2c(nc3ccccc31)/C(=C/c1ccc([O-])cc1)CC2)N[C@H]1CCS(=O)(=O)C1 ZINC000012486061 526911372 /nfs/dbraw/zinc/91/13/72/526911372.db2.gz DIBFHMLIIUYWRV-KJCUYJGMSA-N -1 3 492.553 2.887 50 0 JFAAHM Cn1c2cc([N-]C(=O)c3c(F)cccc3F)c(S(=O)(=O)C3CCCCC3)cc2n(C)c(=O)c1=O ZINC000033276920 527095114 /nfs/dbraw/zinc/09/51/14/527095114.db2.gz HLMGIDRGKKQIBW-UHFFFAOYSA-N -1 3 491.516 2.874 50 0 JFAAHM O=C([N-]c1nnc(-c2ccc(Cl)s2)o1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000002494210 554227989 /nfs/dbraw/zinc/22/79/89/554227989.db2.gz MEUXWPIJXXNZHH-UHFFFAOYSA-N -1 3 454.917 2.725 50 0 JFAAHM COc1ccc(C(=O)N[C@]2(C(F)(F)F)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)cc1OC ZINC000002590388 554238859 /nfs/dbraw/zinc/23/88/59/554238859.db2.gz PMLFNDQAEDOIAA-FQEVSTJZSA-N -1 3 469.391 2.830 50 0 JFAAHM CSCC[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccccc2F)CC1 ZINC000004126255 554475706 /nfs/dbraw/zinc/47/57/06/554475706.db2.gz HDOBIIXBSDHNRW-INIZCTEOSA-N -1 3 457.618 2.636 50 0 JFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c([O-])[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 ZINC000008764322 554664657 /nfs/dbraw/zinc/66/46/57/554664657.db2.gz JCKLMQLGCFUQED-GYCJOSAFSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2[O-])N1 ZINC000008764322 554664658 /nfs/dbraw/zinc/66/46/58/554664658.db2.gz JCKLMQLGCFUQED-GYCJOSAFSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000008771291 554671284 /nfs/dbraw/zinc/67/12/84/554671284.db2.gz RYGPBIPYYIMQGX-AEFFLSMTSA-N -1 3 472.295 2.755 50 0 JFAAHM O=C(COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O)Nc1c(Cl)cccc1C(F)(F)F ZINC000009032847 554867379 /nfs/dbraw/zinc/86/73/79/554867379.db2.gz SHUSPDIVYDJFQO-UHFFFAOYSA-N -1 3 455.776 2.956 50 0 JFAAHM O=C(Nc1ccc2c(c1)OCCCO2)c1cccc(S(=O)(=O)[N-]c2ccc(-n3cnnn3)cc2)c1 ZINC000009126944 554921546 /nfs/dbraw/zinc/92/15/46/554921546.db2.gz FTNAVZNHQZHFGM-UHFFFAOYSA-N -1 3 492.517 2.877 50 0 JFAAHM O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)NC(=O)NC1CCCC1 ZINC000009144720 554936616 /nfs/dbraw/zinc/93/66/16/554936616.db2.gz YGVOXDDXIJYNCL-UHFFFAOYSA-N -1 3 493.969 2.744 50 0 JFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@H](C)c1ccc2c(c1)OCCO2 ZINC000009217744 554986609 /nfs/dbraw/zinc/98/66/09/554986609.db2.gz GILXIIMFEOMYCT-RHSMWYFYSA-N -1 3 468.572 2.874 50 0 JFAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000009217746 554986635 /nfs/dbraw/zinc/98/66/35/554986635.db2.gz GILXIIMFEOMYCT-YOEHRIQHSA-N -1 3 468.572 2.874 50 0 JFAAHM Cn1c(CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)nc2ccccc21 ZINC000009338327 555106370 /nfs/dbraw/zinc/10/63/70/555106370.db2.gz AQNBLCXKFZPISP-HNNXBMFYSA-N -1 3 462.959 2.614 50 0 JFAAHM CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CC[N-]S(=O)(=O)c1ccccc1F ZINC000009367788 555130547 /nfs/dbraw/zinc/13/05/47/555130547.db2.gz PZKLFCICKTUMLW-UHFFFAOYSA-N -1 3 495.573 2.767 50 0 JFAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1)N1CCc2ccccc21 ZINC000009382071 555146175 /nfs/dbraw/zinc/14/61/75/555146175.db2.gz ODMAEQJTEHKXRS-UHFFFAOYSA-N -1 3 494.964 2.570 50 0 JFAAHM CCOC(=O)Cc1nc(NC(=O)Cc2c(C)c3cc4c(cc3oc2=O)OC(C)(C)CC4)n[n-]1 ZINC000009435836 555207382 /nfs/dbraw/zinc/20/73/82/555207382.db2.gz OGNOCPGUEXTRJZ-UHFFFAOYSA-N -1 3 454.483 2.610 50 0 JFAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000009490750 555266635 /nfs/dbraw/zinc/26/66/35/555266635.db2.gz WNRZCXUYAJGYTH-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccc(OC)cc2OC)cc1 ZINC000009490750 555266637 /nfs/dbraw/zinc/26/66/37/555266637.db2.gz WNRZCXUYAJGYTH-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM COc1ccc([C@@H]2CC(c3ccc4ccccc4c3)=NN2C(=O)COC(=O)c2cc(=O)[n-]c(=O)[nH]2)cc1 ZINC000009491019 555267505 /nfs/dbraw/zinc/26/75/05/555267505.db2.gz REXDKORCQUBNSB-QHCPKHFHSA-N -1 3 498.495 2.760 50 0 JFAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NC2CCCCC2)ccc1Cl ZINC000009545232 555338032 /nfs/dbraw/zinc/33/80/32/555338032.db2.gz KVZFHPDIVMBZPB-UHFFFAOYSA-N -1 3 473.979 2.732 50 0 JFAAHM CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@@](C)(c3ccccc3)C2=O)c1 ZINC000009642383 555355031 /nfs/dbraw/zinc/35/50/31/555355031.db2.gz FMATXTCPHLRIOO-DEOSSOPVSA-N -1 3 478.530 2.624 50 0 JFAAHM COc1cc2c(cc1OC)CN(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C3CC3)c1)CC2 ZINC000013164515 555365556 /nfs/dbraw/zinc/36/55/56/555365556.db2.gz HFOFIXVXXWDCEI-UHFFFAOYSA-N -1 3 450.944 2.996 50 0 JFAAHM O=S(=O)([N-]c1ncccn1)c1ccc(NC(=S)N2CCN(C3CCCCC3)CC2)cc1 ZINC000013325939 555376423 /nfs/dbraw/zinc/37/64/23/555376423.db2.gz JRBXJUPODWCKMV-UHFFFAOYSA-N -1 3 460.629 2.925 50 0 JFAAHM Cc1cccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)n1 ZINC000009692376 555419322 /nfs/dbraw/zinc/41/93/22/555419322.db2.gz VNONTQKRAKZLSS-KRWDZBQOSA-N -1 3 453.549 2.923 50 0 JFAAHM COc1cccc(CNC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000009692526 555420391 /nfs/dbraw/zinc/42/03/91/555420391.db2.gz JMOOZDRFBNGNSK-HXUWFJFHSA-N -1 3 482.587 2.906 50 0 JFAAHM O=C(NC[C@@H]1COc2ccccc2O1)[C@@H]([N-]S(=O)(=O)c1cccc2nsnc21)c1ccccc1 ZINC000009692600 555420721 /nfs/dbraw/zinc/42/07/21/555420721.db2.gz MRRXQYOQVMCBQU-IERDGZPVSA-N -1 3 496.570 2.667 50 0 JFAAHM COC(=O)C1=C(C(=O)OC)[C@@H](c2cc(Br)ccc2[O-])c2sc(=O)[nH]c2S1 ZINC000009804779 555516538 /nfs/dbraw/zinc/51/65/38/555516538.db2.gz YDBKLYDGGUSMLV-SECBINFHSA-N -1 3 458.311 2.742 50 0 JFAAHM CCCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019939536 555557819 /nfs/dbraw/zinc/55/78/19/555557819.db2.gz KFGGVGIVVMEEIB-FQEVSTJZSA-N -1 3 482.484 2.881 50 0 JFAAHM Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000013727197 555601276 /nfs/dbraw/zinc/60/12/76/555601276.db2.gz QOSRMHYASBFZFG-INIZCTEOSA-N -1 3 463.581 2.709 50 0 JFAAHM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4cccc(C(F)(F)F)c4)c1=O)N(C)CC3)OCO2 ZINC000020113162 555650928 /nfs/dbraw/zinc/65/09/28/555650928.db2.gz ODLQDVDEFWHAOD-QGZVFWFLSA-N -1 3 491.422 2.565 50 0 biogenic JFAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4cccc(C(F)(F)F)c4)c1[O-])N(C)CC3)OCO2 ZINC000020113162 555650931 /nfs/dbraw/zinc/65/09/31/555650931.db2.gz ODLQDVDEFWHAOD-QGZVFWFLSA-N -1 3 491.422 2.565 50 0 biogenic JFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)NCc1ccc(N2CCCC2=O)cc1 ZINC000014198609 555730515 /nfs/dbraw/zinc/73/05/15/555730515.db2.gz DPBYLEXMRVPPPC-LJQANCHMSA-N -1 3 479.599 2.669 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NCCCN3CCOCC3)cc2)cc1 ZINC000020249514 555743746 /nfs/dbraw/zinc/74/37/46/555743746.db2.gz MGYDEOFFLOBBCP-UHFFFAOYSA-N -1 3 464.613 2.505 50 0 JFAAHM CS(=O)(=O)[N-]c1cccc(C(=O)OCc2nc3ccccc3c(=O)n2Cc2ccco2)c1 ZINC000011603382 555789598 /nfs/dbraw/zinc/78/95/98/555789598.db2.gz PKQOUEYRCPVYRU-UHFFFAOYSA-N -1 3 453.476 2.766 50 0 JFAAHM Cc1nonc1CN(C)C(=O)c1cc([N-]S(C)(=O)=O)cc2nc(C)n(Cc3ccccc3)c21 ZINC000011782626 555813389 /nfs/dbraw/zinc/81/33/89/555813389.db2.gz UZZOPSNUZVWVKW-UHFFFAOYSA-N -1 3 468.539 2.728 50 0 JFAAHM CN(C)CCNC(=O)c1ccc(Cn2c(=O)c3cc(Br)ccc3[n-]c2=S)cc1 ZINC000020644181 555846197 /nfs/dbraw/zinc/84/61/97/555846197.db2.gz FTRUDQTTXBDQSH-UHFFFAOYSA-N -1 3 461.385 2.787 50 0 JFAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)c(C)c1 ZINC000011906413 555854161 /nfs/dbraw/zinc/85/41/61/555854161.db2.gz SWGAABMXUNRJDB-UHFFFAOYSA-N -1 3 451.570 2.709 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000012364408 555959342 /nfs/dbraw/zinc/95/93/42/555959342.db2.gz NXNTXAZBIQNYIU-KRWDZBQOSA-N -1 3 490.847 2.592 50 0 JFAAHM O=C(Cc1sc(N2CCCC2)nc1[O-])Nc1ccc(C(=O)NCc2cn3ccccc3n2)cc1 ZINC000012547303 556024067 /nfs/dbraw/zinc/02/40/67/556024067.db2.gz WXOQWRRGDBCAMZ-IBGZPJMESA-N -1 3 476.562 2.687 50 0 JFAAHM O=c1nc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)[n-]c2scc(-c3ccco3)c21 ZINC000023956148 556104609 /nfs/dbraw/zinc/10/46/09/556104609.db2.gz OJAFEXWLIZBIIB-UHFFFAOYSA-N -1 3 456.549 2.751 50 0 JFAAHM O=C(NCC[N-]S(=O)(=O)c1cc(Br)ccc1Br)c1ccco1 ZINC000024442897 556131217 /nfs/dbraw/zinc/13/12/17/556131217.db2.gz OQJIRJNBFWHDNF-UHFFFAOYSA-N -1 3 452.124 2.513 50 0 JFAAHM C[N-]S(=O)(=O)c1ccc(CNc2nc(CN3CCOCC3)nc3sc(C)c(C)c32)s1 ZINC000024528375 556134692 /nfs/dbraw/zinc/13/46/92/556134692.db2.gz SZZCSRCSXIQIRW-UHFFFAOYSA-N -1 3 467.642 2.722 50 0 JFAAHM COc1ccc([O-])c(C(=O)N2CCN(Cc3nc4sc5c(c4c(=O)[nH]3)CCCC5)CC2)c1 ZINC000012936706 556151485 /nfs/dbraw/zinc/15/14/85/556151485.db2.gz CNDPJEKKEXQUTL-UHFFFAOYSA-N -1 3 454.552 2.536 50 0 JFAAHM CS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)n1 ZINC000016751400 556157506 /nfs/dbraw/zinc/15/75/06/556157506.db2.gz GBAJOMWTWOHEQH-NSHDSACASA-N -1 3 499.014 2.635 50 0 JFAAHM CS(=O)(=O)c1ncc(Cl)c(C(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)n1 ZINC000016751403 556157522 /nfs/dbraw/zinc/15/75/22/556157522.db2.gz GBAJOMWTWOHEQH-LLVKDONJSA-N -1 3 499.014 2.635 50 0 JFAAHM Cc1ccc(C)c(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(F)cc2)c1 ZINC000017026649 556206457 /nfs/dbraw/zinc/20/64/57/556206457.db2.gz AZAIABKCGIWXLS-UHFFFAOYSA-N -1 3 480.525 2.721 50 0 JFAAHM Cc1ccc(C)c(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(F)c2)c1 ZINC000017026656 556206924 /nfs/dbraw/zinc/20/69/24/556206924.db2.gz XRLXUPXTPOWIGJ-UHFFFAOYSA-N -1 3 480.525 2.721 50 0 JFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)N2CCCc3ccccc32)c1 ZINC000017135561 556221995 /nfs/dbraw/zinc/22/19/95/556221995.db2.gz RGZDYNDHRPNGLP-UHFFFAOYSA-N -1 3 488.573 2.615 50 0 JFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2C)c1 ZINC000017135585 556222352 /nfs/dbraw/zinc/22/23/52/556222352.db2.gz PIYKNCVEVQVHQJ-UHFFFAOYSA-N -1 3 462.535 2.582 50 0 JFAAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)o1 ZINC000017247359 556247163 /nfs/dbraw/zinc/24/71/63/556247163.db2.gz JJCJDJQEKSWWJV-GASCZTMLSA-N -1 3 472.523 2.795 50 0 JFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000018119507 556290393 /nfs/dbraw/zinc/29/03/93/556290393.db2.gz VMEKNLQHCSUJER-UHFFFAOYSA-N -1 3 450.476 2.613 50 0 JFAAHM Cc1nc2sccc2c(=O)n1[N-]C(=O)c1cccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000018231665 556313620 /nfs/dbraw/zinc/31/36/20/556313620.db2.gz CCMBBJCLWKTNDN-OKILXGFUSA-N -1 3 460.581 2.817 50 0 JFAAHM C[C@]1(CSc2ccccc2C(=O)O[C@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)[N-]C1=O ZINC000028063812 556315326 /nfs/dbraw/zinc/31/53/26/556315326.db2.gz BNSMEILAZYNSAH-YADARESESA-N -1 3 467.547 2.897 50 0 JFAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)Nc1cc(F)ccc1F ZINC000028800256 556341174 /nfs/dbraw/zinc/34/11/74/556341174.db2.gz DSOCLCPKFKZCCP-UHFFFAOYSA-N -1 3 453.250 2.732 50 0 JFAAHM C[C@@H](OC(=O)c1ccccc1SC[C@@]1(C)NC(=O)[N-]C1=O)C(=O)N(C)Cc1cccc(F)c1 ZINC000028802994 556341637 /nfs/dbraw/zinc/34/16/37/556341637.db2.gz LZEAUEORDXJXHZ-QKFKETGDSA-N -1 3 473.526 2.720 50 0 JFAAHM CCN(CC)C(=O)N1CCN(C(=O)c2cc(NC(=O)c3cc(OC)cc(OC)c3)ccc2[O-])CC1 ZINC000031501392 556398542 /nfs/dbraw/zinc/39/85/42/556398542.db2.gz SFIZXPZPRJFBPS-UHFFFAOYSA-N -1 3 484.553 2.881 50 0 JFAAHM C[C@H](OC(=O)CCn1c(=O)oc2cc(Cl)ccc21)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032747423 556484400 /nfs/dbraw/zinc/48/44/00/556484400.db2.gz XAHYUFDRGFQWRY-LBPRGKRZSA-N -1 3 466.899 2.824 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(CC(=O)N3CCN(c4ncccn4)CC3)cc2)cc1C ZINC000032913152 556537455 /nfs/dbraw/zinc/53/74/55/556537455.db2.gz VXKWUVVXMFLHCR-UHFFFAOYSA-N -1 3 465.579 2.786 50 0 JFAAHM O=C(NCc1ccccc1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000008671104 562949387 /nfs/dbraw/zinc/94/93/87/562949387.db2.gz NQVUMPXLNWFGQM-LJQANCHMSA-N -1 3 452.561 2.897 50 0 JFAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCC4(CC3)OCCO4)c([O-])c2c1 ZINC000006296480 569588817 /nfs/dbraw/zinc/58/88/17/569588817.db2.gz PWKYAFCWXBOSDM-UHFFFAOYSA-N -1 3 497.573 2.722 50 0 JFAAHM CCc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NCCCOC)c([O-])c2c1 ZINC000006296643 569588976 /nfs/dbraw/zinc/58/89/76/569588976.db2.gz RVKNJJLPJPXTCT-UHFFFAOYSA-N -1 3 457.552 2.682 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)cc1 ZINC000065022746 569649533 /nfs/dbraw/zinc/64/95/33/569649533.db2.gz QTFHMKABBAVMTL-UHFFFAOYSA-N -1 3 470.507 2.990 50 0 JFAAHM CN(Cc1ccccc1)C(=O)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)cnc1N1CCNCC1 ZINC000065025107 569650420 /nfs/dbraw/zinc/65/04/20/569650420.db2.gz GQJKFJDSFSPCAX-UHFFFAOYSA-N -1 3 483.569 2.703 50 0 JFAAHM CCCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CCNCC1 ZINC000065025280 569650572 /nfs/dbraw/zinc/65/05/72/569650572.db2.gz WLHBIENUSPMLLT-UHFFFAOYSA-N -1 3 459.616 2.729 50 0 JFAAHM COc1cc(-c2nnc(CCC(=O)NCCN3CCCCC3)c(=O)[n-]2)ccc1OCC1CCC1 ZINC000034767316 569658701 /nfs/dbraw/zinc/65/87/01/569658701.db2.gz CUQLZFZFGFDTQN-UHFFFAOYSA-N -1 3 469.586 2.966 50 0 JFAAHM O=C(c1cccc([O-])c1)N1CCN(c2cnn(-c3ccc(C(F)(F)F)cn3)c(=O)c2Cl)CC1 ZINC000068837251 569692616 /nfs/dbraw/zinc/69/26/16/569692616.db2.gz OKQRRCLOVKSOPX-UHFFFAOYSA-N -1 3 479.846 2.968 50 0 JFAAHM COC(=O)c1ccc(NC(=O)CN2CCc3[n-]c4c(OC)ccc(Cl)c4c(=O)c3C2)cc1 ZINC000095537620 569726058 /nfs/dbraw/zinc/72/60/58/569726058.db2.gz YVVSSRHUSBDOHE-UHFFFAOYSA-N -1 3 455.898 2.974 50 0 JFAAHM O=C(CCC1CCCC1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[n-]2)CC1 ZINC000035926322 569729560 /nfs/dbraw/zinc/72/95/60/569729560.db2.gz DANASGOMQMPEFS-UHFFFAOYSA-N -1 3 492.668 2.707 50 0 JFAAHM CCOC(=O)c1[n-]n(-c2ccc(OC)cc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100942828 569777010 /nfs/dbraw/zinc/77/70/10/569777010.db2.gz RYGPBIPYYIMQGX-SJLPKXTDSA-N -1 3 472.295 2.755 50 0 JFAAHM O=C(CC[N-]S(=O)(=O)c1ccc(F)c(F)c1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000036643928 569779610 /nfs/dbraw/zinc/77/96/10/569779610.db2.gz LQOAMLRLROPVFS-UHFFFAOYSA-N -1 3 492.470 2.786 50 0 JFAAHM O=c1c(CN2CCN(c3ccc(F)cc3)CC2)coc([O-])c1CN1CCN(c2ccccn2)CC1 ZINC000101373338 569794660 /nfs/dbraw/zinc/79/46/60/569794660.db2.gz YPHDQCYFMWCZJS-UHFFFAOYSA-N -1 3 479.556 2.524 50 0 JFAAHM O=c1occ(CN2CCN(c3ccc(F)cc3)CC2)c([O-])c1CN1CCN(c2ccccn2)CC1 ZINC000101373338 569794661 /nfs/dbraw/zinc/79/46/61/569794661.db2.gz YPHDQCYFMWCZJS-UHFFFAOYSA-N -1 3 479.556 2.524 50 0 JFAAHM CCN1CCN(CCNC(=O)[C@H]2CCCN(c3nc(=O)c4scc(-c5ccccc5)c4[n-]3)C2)CC1 ZINC000049421233 569846983 /nfs/dbraw/zinc/84/69/83/569846983.db2.gz SAABGSJOLSDXCY-FQEVSTJZSA-N -1 3 494.665 2.622 50 0 JFAAHM CCOc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(=O)(=O)CC)c1 ZINC000170618416 569873073 /nfs/dbraw/zinc/87/30/73/569873073.db2.gz TYMQNXXLPBREOU-HXUWFJFHSA-N -1 3 451.570 2.958 50 0 JFAAHM CCN1C[C@@H](CN(C)C(=O)c2ccccc2SC[C@]2(C)NC(=O)[N-]C2=O)Oc2ccccc21 ZINC000241961258 570053550 /nfs/dbraw/zinc/05/35/50/570053550.db2.gz UQRLGQALGZWJFD-GYCJOSAFSA-N -1 3 468.579 2.736 50 0 JFAAHM CN1CCN2c3ccccc3C[C@@]3(C(=O)[N-]C(=O)N(c4cccc(C(F)(F)F)c4)C3=O)[C@H]2C1 ZINC000245328661 570065897 /nfs/dbraw/zinc/06/58/97/570065897.db2.gz WCENQFFHLMJQPZ-GCJKJVERSA-N -1 3 458.440 2.856 50 0 JFAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=S)n(Cc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2 ZINC000001320193 194083911 /nfs/dbraw/zinc/08/39/11/194083911.db2.gz PBMSVKFKXYPMSE-SFHVURJKSA-N -1 3 471.510 2.740 50 0 biogenic JFAAHM COc1ccc(C(=O)O[C@@H](C)C(=O)NC(N)=O)cc1S(=O)(=O)[N-]c1cc(Cl)ccc1Cl ZINC000003363911 194302014 /nfs/dbraw/zinc/30/20/14/194302014.db2.gz PKBTVVACRSIIEU-VIFPVBQESA-N -1 3 490.321 2.543 50 0 JFAAHM CC(=O)Nc1ccc(NC(=O)COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000003380243 194309353 /nfs/dbraw/zinc/30/93/53/194309353.db2.gz WJVDOAWMTCJUCR-UHFFFAOYSA-N -1 3 488.349 2.802 50 0 JFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)OCC(=O)N(Cc1ccccc1)Cc1ccccc1 ZINC000003486550 194332336 /nfs/dbraw/zinc/33/23/36/194332336.db2.gz JFXWLALJPWZJCI-UHFFFAOYSA-N -1 3 457.486 2.874 50 0 JFAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccc(Cl)cc1)c1cccc(Cl)c1 ZINC000003641287 194347238 /nfs/dbraw/zinc/34/72/38/194347238.db2.gz BKJVVPYTYKYRLZ-LJQANCHMSA-N -1 3 499.232 2.972 50 0 JFAAHM COc1ccc(CNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1OC ZINC000009588428 194786376 /nfs/dbraw/zinc/78/63/76/194786376.db2.gz OHKOPAGSYZDPQE-UHFFFAOYSA-N -1 3 451.508 2.535 50 0 JFAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)Nc1cc(Cl)ccc1-n1cncn1 ZINC000009882351 195010277 /nfs/dbraw/zinc/01/02/77/195010277.db2.gz YCKBNPYCEQGYGL-UHFFFAOYSA-N -1 3 454.918 2.916 50 0 JFAAHM CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000012656642 195078383 /nfs/dbraw/zinc/07/83/83/195078383.db2.gz ZMWKCGVYDMVYTI-BLIXFSHQSA-N -1 3 483.583 2.574 50 0 JFAAHM O=C(c1cccc([O-])c1)N1CCN(S(=O)(=O)c2ccc(Br)cc2Cl)CC1 ZINC000012732574 195099074 /nfs/dbraw/zinc/09/90/74/195099074.db2.gz LKFCNBOLBJUVBB-UHFFFAOYSA-N -1 3 459.749 2.955 50 0 JFAAHM O=C(CCn1[n-]c(=O)c2ccccc2c1=O)N(Cc1nnc(-c2ccc(Cl)cc2)o1)C1CC1 ZINC000012762027 195111391 /nfs/dbraw/zinc/11/13/91/195111391.db2.gz QYTUSUBCGLSARH-UHFFFAOYSA-N -1 3 465.897 2.975 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCOc1ccc(Cl)cc1)C2=O ZINC000012776330 195121152 /nfs/dbraw/zinc/12/11/52/195121152.db2.gz WICXJPUIMZERIK-NRFANRHFSA-N -1 3 458.927 2.921 50 0 JFAAHM O=C(c1ccc(I)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012821521 195149637 /nfs/dbraw/zinc/14/96/37/195149637.db2.gz RHVDSMACXMBTFK-UHFFFAOYSA-N -1 3 476.361 2.936 50 0 JFAAHM CCOc1ccc(Br)cc1S(=O)(=O)[N-][C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000012861364 195159141 /nfs/dbraw/zinc/15/91/41/195159141.db2.gz SLCIOKSZERZLLG-NSHDSACASA-N -1 3 463.375 2.535 50 0 JFAAHM C[C@H](O)[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)NCCC1=CCCCC1 ZINC000020822283 195229711 /nfs/dbraw/zinc/22/97/11/195229711.db2.gz KISAMXYYNQOBGS-DJJJIMSYSA-N -1 3 493.409 2.571 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c([O-])n(-c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000020757636 195216428 /nfs/dbraw/zinc/21/64/28/195216428.db2.gz KGDWFYUNNWPERP-HXUWFJFHSA-N -1 3 452.898 2.620 50 0 biogenic JFAAHM CCN(c1ccc(C(=O)N(Cc2ccccc2)c2c(N)n(CCOC)c(=O)[n-]c2=O)cc1)C(C)C ZINC000058053560 195363687 /nfs/dbraw/zinc/36/36/87/195363687.db2.gz BDZCSFVLANUDKT-UHFFFAOYSA-N -1 3 479.581 2.847 50 0 JFAAHM O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)CCCN4Cc3ccccc3)cc2[nH]c1=O ZINC000058278522 195375900 /nfs/dbraw/zinc/37/59/00/195375900.db2.gz PHVFJBRUSXIXKB-UHFFFAOYSA-N -1 3 462.531 2.970 50 0 JFAAHM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3F)ccc21)N1CCOCC1 ZINC000095543356 129904756 /nfs/dbraw/zinc/90/47/56/129904756.db2.gz XPLKANRZWQVNGE-UHFFFAOYSA-N -1 3 499.973 2.905 50 0 JFAAHM O=C(CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000095948523 129947114 /nfs/dbraw/zinc/94/71/14/129947114.db2.gz PEVZVBNMAVNRTL-QZTJIDSGSA-N -1 3 471.510 2.906 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCOc1cccc(C)c1)C2=O ZINC000008843728 519643412 /nfs/dbraw/zinc/64/34/12/519643412.db2.gz XDYYXHQSVHVJDL-QHCPKHFHSA-N -1 3 452.536 2.884 50 0 JFAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000033033757 519717309 /nfs/dbraw/zinc/71/73/09/519717309.db2.gz ZASHIPDKKODFQO-UHFFFAOYSA-N -1 3 481.416 2.798 50 0 JFAAHM CC(C)OC[C@@H](O)CN(CCN1CCOCC1)Cc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000036205462 519771899 /nfs/dbraw/zinc/77/18/99/519771899.db2.gz YJAIDGHMFPXAPT-FQEVSTJZSA-N -1 3 486.638 2.572 50 0 JFAAHM CC(C)S(=O)(=O)c1cc2c(cc1[N-]C(=O)c1ccc(Br)o1)n(C)c(=O)n2C ZINC000046145803 519787105 /nfs/dbraw/zinc/78/71/05/519787105.db2.gz GDKHTFKFQWYQRT-UHFFFAOYSA-N -1 3 456.318 2.667 50 0 JFAAHM CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CCNCC2)cc1 ZINC000033033698 519838742 /nfs/dbraw/zinc/83/87/42/519838742.db2.gz HZQGOGRFNQFHJJ-OAQYLSRUSA-N -1 3 486.638 2.929 50 0 JFAAHM CCOC[C@H](O)CN(CCCOC)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036206000 520152055 /nfs/dbraw/zinc/15/20/55/520152055.db2.gz QYSCMSLIJNENGC-QGZVFWFLSA-N -1 3 491.610 2.905 50 0 JFAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)c1cccc(S(=O)(=O)N3CCc4ccccc43)c1)C2=O ZINC000009951104 520967876 /nfs/dbraw/zinc/96/78/76/520967876.db2.gz AZQWBQNPQPGHIU-UHFFFAOYSA-N -1 3 482.562 2.584 50 0 JFAAHM CC1CCN(C(=O)c2ccc(N3CCNCC3)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032948 520988950 /nfs/dbraw/zinc/98/89/50/520988950.db2.gz DJXDVJFFUFAWNS-UHFFFAOYSA-N -1 3 460.575 2.908 50 0 JFAAHM CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4CCCO4)c([O-])c3c2)cc1 ZINC000008606989 521021921 /nfs/dbraw/zinc/02/19/21/521021921.db2.gz IKEIAIGEDXVXHL-SFHVURJKSA-N -1 3 485.562 2.661 50 0 JFAAHM CCOC(=O)[C@]([N-]S(=O)(=O)c1ccc(C)cc1)(NCCc1ccc(OC)cc1)C(F)(F)F ZINC000020413773 521174050 /nfs/dbraw/zinc/17/40/50/521174050.db2.gz ZFFBFAVSBLDRMY-HXUWFJFHSA-N -1 3 474.501 2.936 50 0 JFAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N[C@@H](C)CC)ccc2N2CCNCC2)cc1 ZINC000033033999 521216695 /nfs/dbraw/zinc/21/66/95/521216695.db2.gz LPYPBVNLBJBXEB-KRWDZBQOSA-N -1 3 487.626 2.774 50 0 JFAAHM CCCn1c(=O)[n-]nc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000013930235 521614349 /nfs/dbraw/zinc/61/43/49/521614349.db2.gz HYQOSBZMBWDPHV-UHFFFAOYSA-N -1 3 474.008 2.540 50 0 JFAAHM CCN1C[C@@H](CNC(=O)c2cc([N-]S(=O)(=O)CC)cc3nc(-c4ccccc4)n(C)c32)CC1=O ZINC000012457297 521727524 /nfs/dbraw/zinc/72/75/24/521727524.db2.gz AOCPBMXPPVDSQN-MRXNPFEDSA-N -1 3 483.594 2.600 50 0 JFAAHM CCNC(=O)c1c2c(sc1[N-]C(=O)c1nc(S(=O)(=O)CC)ncc1Cl)CCCC2 ZINC000008611959 521747055 /nfs/dbraw/zinc/74/70/55/521747055.db2.gz XDRPXAXHYHMIBJ-UHFFFAOYSA-N -1 3 456.977 2.866 50 0 JFAAHM COC(=O)c1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)CC2)cc1 ZINC000020463131 521948301 /nfs/dbraw/zinc/94/83/01/521948301.db2.gz QPRWZKVWGMKABE-UHFFFAOYSA-N -1 3 490.495 2.508 50 0 JFAAHM COc1ccc(C(=O)N[C@H](C(=O)NC2CCN(C(=O)c3cccc([O-])c3)CC2)C(C)C)cc1 ZINC000040123083 523731114 /nfs/dbraw/zinc/73/11/14/523731114.db2.gz BOUBOFHJUOKNAG-QFIPXVFZSA-N -1 3 453.539 2.576 50 0 JFAAHM COc1ccc(N2C[C@H](c3nnc([N-]C(=O)c4cc(OC)c(OC)c(OC)c4)o3)CC2=O)cc1 ZINC000033169769 524448404 /nfs/dbraw/zinc/44/84/04/524448404.db2.gz VLRMDRSYPZOOCO-CQSZACIVSA-N -1 3 468.466 2.877 50 0 JFAAHM COc1ccccc1OCCN1c2ccc(C)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000008843704 524672725 /nfs/dbraw/zinc/67/27/25/524672725.db2.gz BZCSCBMBVBIVKG-QHCPKHFHSA-N -1 3 468.535 2.584 50 0 JFAAHM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)NC3CCCC3)ccc2N2CCNCC2)c1 ZINC000033034246 524879383 /nfs/dbraw/zinc/87/93/83/524879383.db2.gz FAABONPKNHESTE-UHFFFAOYSA-N -1 3 488.610 2.587 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC(C)C)ccc2N2CCNCC2)cc1Cl ZINC000033033811 525591370 /nfs/dbraw/zinc/59/13/70/525591370.db2.gz NDLLEXOLUGWXHH-UHFFFAOYSA-N -1 3 450.992 2.997 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CCNCC2)cc1Cl ZINC000033033737 525591448 /nfs/dbraw/zinc/59/14/48/525591448.db2.gz QVSKSLQAVBCQGF-SFHVURJKSA-N -1 3 493.029 2.768 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCCN4CCOCC4)CC3)cc2)cc1C ZINC000033115436 525603575 /nfs/dbraw/zinc/60/35/75/525603575.db2.gz IXFXRETWQOHQPG-UHFFFAOYSA-N -1 3 471.623 2.974 50 0 JFAAHM Cc1c(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)sc2[n-]c(Cc3ccccc3)nc(=O)c12 ZINC000022466950 525621620 /nfs/dbraw/zinc/62/16/20/525621620.db2.gz LLEVGZKFCJRFOX-GOSISDBHSA-N -1 3 454.596 2.970 50 0 JFAAHM O=C(C[N-]S(=O)(=O)c1cc(-c2noc(C3CCC3)n2)cs1)N1CCN(c2ccccc2)CC1 ZINC000033279544 526886184 /nfs/dbraw/zinc/88/61/84/526886184.db2.gz WBLSWESQYHEYDE-UHFFFAOYSA-N -1 3 487.607 2.693 50 0 JFAAHM O=c1n2n(c(=O)n1-c1ccc(S(=O)(=O)[N-]c3cc(C(F)(F)F)ccc3Cl)cc1)CCC2 ZINC000020479172 527496360 /nfs/dbraw/zinc/49/63/60/527496360.db2.gz SXCWYGNGCHBKST-UHFFFAOYSA-N -1 3 474.848 2.677 50 0 JFAAHM O=C(CCC1CCCCC1)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1 ZINC000002410255 554191287 /nfs/dbraw/zinc/19/12/87/554191287.db2.gz NWLHRFJBWHYNIM-OAQYLSRUSA-N -1 3 464.444 2.712 50 0 JFAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)NCc2ccco2)c(Cl)cc1Cl ZINC000002632981 554254046 /nfs/dbraw/zinc/25/40/46/554254046.db2.gz GOAKCAAOGHLZIB-UHFFFAOYSA-N -1 3 463.339 2.994 50 0 JFAAHM COc1ccc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4COCC4(C)C)cc3)o2)c(OC)c1 ZINC000002723521 554309516 /nfs/dbraw/zinc/30/95/16/554309516.db2.gz FPEPXBUXNNEDTH-UHFFFAOYSA-N -1 3 488.522 2.763 50 0 JFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c([O-])[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 ZINC000008764324 554664631 /nfs/dbraw/zinc/66/46/31/554664631.db2.gz JCKLMQLGCFUQED-VOIUYBSRSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM CC[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2[O-])N1 ZINC000008764324 554664633 /nfs/dbraw/zinc/66/46/33/554664633.db2.gz JCKLMQLGCFUQED-VOIUYBSRSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1C ZINC000008815797 554697418 /nfs/dbraw/zinc/69/74/18/554697418.db2.gz OORBMMKMKAWVJZ-UHFFFAOYSA-N -1 3 499.570 2.887 50 0 JFAAHM COc1ccccc1OCCN1c2ccc(C)cc2[C@@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000008843703 554741011 /nfs/dbraw/zinc/74/10/11/554741011.db2.gz BZCSCBMBVBIVKG-HSZRJFAPSA-N -1 3 468.535 2.584 50 0 JFAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008862326 554760191 /nfs/dbraw/zinc/76/01/91/554760191.db2.gz VDCMVJGKAFXAEI-CYBMUJFWSA-N -1 3 479.609 2.673 50 0 JFAAHM O=c1[nH]c(=O)n(-c2ccc(Br)cc2)c([O-])c1[C@H]1NCCc2c3ccccc3[nH]c21 ZINC000008917883 554813563 /nfs/dbraw/zinc/81/35/63/554813563.db2.gz HHUBOOFATUNFFZ-GOSISDBHSA-N -1 3 453.296 2.710 50 0 biogenic JFAAHM O=C(COc1ccc(Br)cc1Br)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000008922043 554818836 /nfs/dbraw/zinc/81/88/36/554818836.db2.gz JRLGIXZRWCJXLB-UHFFFAOYSA-N -1 3 475.137 2.876 50 0 JFAAHM CCOC(=O)[C@]([O-])(c1ccc(C)c(N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c1)C(F)(F)F ZINC000008934137 554828456 /nfs/dbraw/zinc/82/84/56/554828456.db2.gz LYZAJQDFHXQMPW-SJORKVTESA-N -1 3 488.381 2.678 50 0 JFAAHM Cn1cc(C(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cn1 ZINC000009139806 554934549 /nfs/dbraw/zinc/93/45/49/554934549.db2.gz LAGNATSWGJRAQJ-UHFFFAOYSA-N -1 3 475.958 2.963 50 0 JFAAHM CSCC[C@@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)N[C@@H](C)c1ccc2c(c1)OCCO2 ZINC000009217743 554986568 /nfs/dbraw/zinc/98/65/68/554986568.db2.gz GILXIIMFEOMYCT-WMLDXEAASA-N -1 3 468.572 2.874 50 0 JFAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000009252802 555027902 /nfs/dbraw/zinc/02/79/02/555027902.db2.gz VZIIVGVNKLTODE-UHFFFAOYSA-N -1 3 474.970 2.901 50 0 JFAAHM CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(F)cc1 ZINC000009382037 555145926 /nfs/dbraw/zinc/14/59/26/555145926.db2.gz XNYGRSRVXVDFIK-UHFFFAOYSA-N -1 3 496.524 2.503 50 0 JFAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccc(Cl)cc1)Nc1ccc(F)cc1 ZINC000009382082 555146113 /nfs/dbraw/zinc/14/61/13/555146113.db2.gz AUOZHOUAUGHLKC-UHFFFAOYSA-N -1 3 486.916 2.758 50 0 JFAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1cccc(Cl)c1)C1CCCCC1 ZINC000009419414 555186209 /nfs/dbraw/zinc/18/62/09/555186209.db2.gz ANSZUVCWFMIKKH-LJQANCHMSA-N -1 3 470.835 2.585 50 0 JFAAHM COc1cccc(-n2c3c(c(=O)[n-]c2=O)[C@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)c1 ZINC000009419106 555186304 /nfs/dbraw/zinc/18/63/04/555186304.db2.gz QUTIDCFFCZDLKS-JOCHJYFZSA-N -1 3 494.470 2.721 50 0 JFAAHM COc1cc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)cc(OC)c1OC ZINC000009490135 555265142 /nfs/dbraw/zinc/26/51/42/555265142.db2.gz BYGYCKAZGQUQKH-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM COc1cc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)cc(OC)c1OC ZINC000009490135 555265143 /nfs/dbraw/zinc/26/51/43/555265143.db2.gz BYGYCKAZGQUQKH-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM Cc1c(C(=O)N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(C)cc2Br)c(C)n1C ZINC000009685214 555414178 /nfs/dbraw/zinc/41/41/78/555414178.db2.gz CVGKIQROPFGOCL-UHFFFAOYSA-N -1 3 470.389 2.986 50 0 JFAAHM COc1ccc(NC(=O)[C@@H](c2ccc(C)cc2)N(Cc2ccco2)C(=O)C[C@H]2NC(=O)[N-]C2=O)cc1 ZINC000009720375 555451942 /nfs/dbraw/zinc/45/19/42/555451942.db2.gz AUVHKBLWFPOIHO-FYYLOGMGSA-N -1 3 490.516 2.903 50 0 JFAAHM C[C@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]4CCCO4)c3)cc2NC1=O ZINC000009834478 555538519 /nfs/dbraw/zinc/53/85/19/555538519.db2.gz WHLQTZZLCDGVMZ-DOMZBBRYSA-N -1 3 479.942 2.769 50 0 JFAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)Nc1cc(F)ccc1F ZINC000010021220 555596156 /nfs/dbraw/zinc/59/61/56/555596156.db2.gz YQEJPCNRZOTBBP-UHFFFAOYSA-N -1 3 497.701 2.841 50 0 JFAAHM Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000010022218 555598090 /nfs/dbraw/zinc/59/80/90/555598090.db2.gz JGDPPUJENYEGPB-BUHFOSPRSA-N -1 3 482.562 2.870 50 0 JFAAHM COc1cc(C(=O)N[C@@]2(C(F)(F)F)[N-]C(=O)N(CCc3ccc(F)cc3)C2=O)cc(OC)c1OC ZINC000013759132 555612261 /nfs/dbraw/zinc/61/22/61/555612261.db2.gz UCGHYISTJIVIMV-OAQYLSRUSA-N -1 3 499.417 2.839 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccc(C(N)=O)cc3)cc2)cc1 ZINC000010077898 555615774 /nfs/dbraw/zinc/61/57/74/555615774.db2.gz IKLHCWYCFUUSMB-UHFFFAOYSA-N -1 3 455.492 2.612 50 0 JFAAHM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4cccc(C(F)(F)F)c4)c1=O)N(C)CC3)OCO2 ZINC000020113164 555651014 /nfs/dbraw/zinc/65/10/14/555651014.db2.gz ODLQDVDEFWHAOD-KRWDZBQOSA-N -1 3 491.422 2.565 50 0 biogenic JFAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4cccc(C(F)(F)F)c4)c1[O-])N(C)CC3)OCO2 ZINC000020113164 555651015 /nfs/dbraw/zinc/65/10/15/555651015.db2.gz ODLQDVDEFWHAOD-KRWDZBQOSA-N -1 3 491.422 2.565 50 0 biogenic JFAAHM CCn1c(SCC(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C ZINC000013958380 555661836 /nfs/dbraw/zinc/66/18/36/555661836.db2.gz SVPSSUYTIUZQGJ-AWEZNQCLSA-N -1 3 485.414 2.669 50 0 JFAAHM CCn1c(SCC(=O)N2NC(C)=C[C@@]2([O-])C(F)(F)F)nnc1-c1cc(C(F)(F)F)nn1C ZINC000013958377 555661839 /nfs/dbraw/zinc/66/18/39/555661839.db2.gz SVPSSUYTIUZQGJ-CQSZACIVSA-N -1 3 485.414 2.669 50 0 JFAAHM O=C(COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1)Nc1ccnn1Cc1cccc(Cl)c1 ZINC000010569209 555727679 /nfs/dbraw/zinc/72/76/79/555727679.db2.gz STLHLJCXKDVYLH-UHFFFAOYSA-N -1 3 494.982 2.883 50 0 JFAAHM CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)c1 ZINC000014228601 555736020 /nfs/dbraw/zinc/73/60/20/555736020.db2.gz OKMCEBWCVQRYSP-UHFFFAOYSA-N -1 3 478.530 2.544 50 0 JFAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)on1 ZINC000011000676 555751967 /nfs/dbraw/zinc/75/19/67/555751967.db2.gz JAMDYWXBLZAFQY-INIZCTEOSA-N -1 3 469.519 2.914 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1C(=O)O[C@@H](C)C(=O)[N-]c1cc(C)no1 ZINC000011003658 555752231 /nfs/dbraw/zinc/75/22/31/555752231.db2.gz DVHFYBXDSXOOCR-HNNXBMFYSA-N -1 3 485.518 2.927 50 0 JFAAHM O=C(c1cccc(I)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011450625 555781500 /nfs/dbraw/zinc/78/15/00/555781500.db2.gz KNNYVKYJYMQZIF-UHFFFAOYSA-N -1 3 476.361 2.936 50 0 JFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc(N2CCCC2)cc1 ZINC000011858161 555837373 /nfs/dbraw/zinc/83/73/73/555837373.db2.gz QADFHVVBVKJHIB-UHFFFAOYSA-N -1 3 463.581 2.771 50 0 JFAAHM Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc(Br)cc1 ZINC000011858139 555837390 /nfs/dbraw/zinc/83/73/90/555837390.db2.gz CIHFVYZNCUTCIO-UHFFFAOYSA-N -1 3 473.370 2.933 50 0 JFAAHM CCN(CC)c1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@@H](C)CS3(=O)=O)cc2)cc1 ZINC000011858238 555837888 /nfs/dbraw/zinc/83/78/88/555837888.db2.gz MBZYCCBZMMULFN-HNNXBMFYSA-N -1 3 451.570 2.646 50 0 JFAAHM O=C(c1ccc2c(c1)[n-]c(=S)n(C[C@H]1CCCO1)c2=O)N1CCN(C2CCCCC2)CC1 ZINC000020643723 555845592 /nfs/dbraw/zinc/84/55/92/555845592.db2.gz SAEYSQYCVMUMNC-LJQANCHMSA-N -1 3 456.612 2.955 50 0 JFAAHM COc1ccccc1N1CCN(C(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2)CC1 ZINC000012139025 555915875 /nfs/dbraw/zinc/91/58/75/555915875.db2.gz CTBBJIZIAXUVDF-UHFFFAOYSA-N -1 3 476.562 2.558 50 0 JFAAHM COc1ccccc1N1CCN(C(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2)CC1 ZINC000012139025 555915877 /nfs/dbraw/zinc/91/58/77/555915877.db2.gz CTBBJIZIAXUVDF-UHFFFAOYSA-N -1 3 476.562 2.558 50 0 JFAAHM Cc1cc(C(=O)[N-]n2cnc3ccccc3c2=O)cc(S(=O)(=O)N2CCC(C)CC2)c1C ZINC000015625325 555920388 /nfs/dbraw/zinc/92/03/88/555920388.db2.gz FUCVRBVHAQILLQ-UHFFFAOYSA-N -1 3 454.552 2.818 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-][C@@]2(C(F)(F)F)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000012364410 555959251 /nfs/dbraw/zinc/95/92/51/555959251.db2.gz YAQYIYVIYDZCJI-KRWDZBQOSA-N -1 3 490.847 2.592 50 0 JFAAHM O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000022900899 555964646 /nfs/dbraw/zinc/96/46/46/555964646.db2.gz KDZZEVUCPCTVQO-QFIPXVFZSA-N -1 3 499.564 2.729 50 0 JFAAHM CCOC(=O)c1[n-]c(COC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)c(C(=O)OCC)c1C ZINC000012531572 556001492 /nfs/dbraw/zinc/00/14/92/556001492.db2.gz YFBMCRXVIRILEH-UHFFFAOYSA-N -1 3 492.550 2.818 50 0 JFAAHM COC(=O)[C@H](C)NC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C)ccc2Br)c1 ZINC000012536265 556009221 /nfs/dbraw/zinc/00/92/21/556009221.db2.gz BYDFIWMJHMSAJN-LBPRGKRZSA-N -1 3 455.330 2.850 50 0 JFAAHM CCn1c2ccc(C(=O)O[C@H](C)C(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2nc(C)c1=O ZINC000012557269 556044956 /nfs/dbraw/zinc/04/49/56/556044956.db2.gz AOSRPPILQDWSDE-CQSZACIVSA-N -1 3 457.508 2.525 50 0 JFAAHM CN(Cc1cccc(F)c1)C(=O)CSc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1 ZINC000023562160 556078925 /nfs/dbraw/zinc/07/89/25/556078925.db2.gz UIPYZDHFLVAZRR-UHFFFAOYSA-N -1 3 455.515 2.582 50 0 JFAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000023866255 556094864 /nfs/dbraw/zinc/09/48/64/556094864.db2.gz FDAORMJJEWYXKN-FQEVSTJZSA-N -1 3 478.014 2.755 50 0 JFAAHM O=C(c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)N1CCN(Cc2ccccc2)CC1 ZINC000023866258 556094898 /nfs/dbraw/zinc/09/48/98/556094898.db2.gz FDAORMJJEWYXKN-HXUWFJFHSA-N -1 3 478.014 2.755 50 0 JFAAHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1 ZINC000015993903 556102964 /nfs/dbraw/zinc/10/29/64/556102964.db2.gz WUHQCJQUECAATB-UHFFFAOYSA-N -1 3 460.515 2.840 50 0 JFAAHM O=S(=O)([N-]Cc1ccc(N2CCOCC2)nc1)c1cc(Br)ccc1Br ZINC000012944405 556156341 /nfs/dbraw/zinc/15/63/41/556156341.db2.gz PFMVHRNNSUDMLI-UHFFFAOYSA-N -1 3 491.205 2.922 50 0 JFAAHM COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1 ZINC000016945119 556182909 /nfs/dbraw/zinc/18/29/09/556182909.db2.gz QVPANIDZWBARNV-UHFFFAOYSA-N -1 3 483.937 2.872 50 0 JFAAHM COC(=O)c1ccc(CNC(=O)CCCCC[N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000013001388 556194361 /nfs/dbraw/zinc/19/43/61/556194361.db2.gz HFQQDWVQQNGCBR-UHFFFAOYSA-N -1 3 454.495 2.907 50 0 JFAAHM Cc1ccc(C)c(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(F)cc2)c1 ZINC000017026321 556206096 /nfs/dbraw/zinc/20/60/96/556206096.db2.gz UPUKAPXPLXZFFM-UHFFFAOYSA-N -1 3 480.525 2.721 50 0 JFAAHM O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nnc(SCc2ccc(Cl)cc2)[n-]1 ZINC000013026917 556219893 /nfs/dbraw/zinc/21/98/93/556219893.db2.gz IOGHLTWZDTWONP-QFIPXVFZSA-N -1 3 498.952 2.919 50 0 JFAAHM O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1nc(SCc2ccc(Cl)cc2)n[n-]1 ZINC000013026917 556219895 /nfs/dbraw/zinc/21/98/95/556219895.db2.gz IOGHLTWZDTWONP-QFIPXVFZSA-N -1 3 498.952 2.919 50 0 JFAAHM O=C(CN1C(=O)N[C@]2(CCOc3ccccc32)C1=O)Nc1n[n-]c(SCc2ccc(Cl)cc2)n1 ZINC000013026917 556219898 /nfs/dbraw/zinc/21/98/98/556219898.db2.gz IOGHLTWZDTWONP-QFIPXVFZSA-N -1 3 498.952 2.919 50 0 JFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2C)c1 ZINC000017135577 556221955 /nfs/dbraw/zinc/22/19/55/556221955.db2.gz ITLZNBDDSFRYJG-UHFFFAOYSA-N -1 3 476.562 2.891 50 0 JFAAHM COc1ccc(C(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2cccc(C)c2)cc1 ZINC000017135592 556222275 /nfs/dbraw/zinc/22/22/75/556222275.db2.gz PPVNXBYWTDBFLY-UHFFFAOYSA-N -1 3 463.519 2.527 50 0 JFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2C)c1 ZINC000017135650 556222321 /nfs/dbraw/zinc/22/23/21/556222321.db2.gz PHDOJGWQXQGJQL-UHFFFAOYSA-N -1 3 492.561 2.591 50 0 JFAAHM Cc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccccc2)c1C ZINC000017135652 556222567 /nfs/dbraw/zinc/22/25/67/556222567.db2.gz CDYHPJFQGVVMRT-UHFFFAOYSA-N -1 3 462.535 2.582 50 0 JFAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)Nc1nc2ccccc2s1 ZINC000017192631 556237762 /nfs/dbraw/zinc/23/77/62/556237762.db2.gz WHYHCBKQVDDXPW-UHFFFAOYSA-N -1 3 491.558 2.575 50 0 JFAAHM CCCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)ccc21 ZINC000017286974 556250898 /nfs/dbraw/zinc/25/08/98/556250898.db2.gz ZHEAOMILICNJOH-UHFFFAOYSA-N -1 3 454.570 2.997 50 0 JFAAHM COc1cc(CN(C)C(=O)Cn2[n-]c(=O)c3ccccc3c2=O)ccc1OCc1ccccc1 ZINC000013108125 556304972 /nfs/dbraw/zinc/30/49/72/556304972.db2.gz DFBIVLSKVUEDOE-UHFFFAOYSA-N -1 3 459.502 2.936 50 0 JFAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)oc(C)c1C(C)=O ZINC000019296630 556338209 /nfs/dbraw/zinc/33/82/09/556338209.db2.gz AYSOKVRLKQFCMV-UHFFFAOYSA-N -1 3 488.537 2.782 50 0 JFAAHM O=C([O-])[C@@H](c1c[nH]c2ccc(CO)cc21)N1CCN(CCNc2cc(=O)oc3ccccc23)CC1 ZINC000031810002 556406163 /nfs/dbraw/zinc/40/61/63/556406163.db2.gz SBPJCNUDZBXGCM-RUZDIDTESA-N -1 3 476.533 2.622 50 0 JFAAHM CN(C)C(=O)CCN1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000032093885 556415074 /nfs/dbraw/zinc/41/50/74/556415074.db2.gz TWFNJZLVJGSKPD-VWLOTQADSA-N -1 3 464.566 2.969 50 0 JFAAHM CC(=O)c1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000032933245 556548938 /nfs/dbraw/zinc/54/89/38/556548938.db2.gz FAPGNCJLTQYROD-UHFFFAOYSA-N -1 3 459.455 2.953 50 0 JFAAHM COc1ccccc1N1CCN([C@H](C[N-]S(=O)(=O)c2cccs2)c2cccnc2)CC1 ZINC000056896395 563206225 /nfs/dbraw/zinc/20/62/25/563206225.db2.gz WWGQVTLXWGTPSN-HXUWFJFHSA-N -1 3 458.609 2.994 50 0 JFAAHM COc1cc(S(=O)(=O)[N-]c2cc3c(cc2Br)OCCO3)ccc1NC(C)=O ZINC000008706582 569594344 /nfs/dbraw/zinc/59/43/44/569594344.db2.gz WJQDJXKHJCUPLK-UHFFFAOYSA-N -1 3 457.302 2.988 50 0 JFAAHM NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000008708372 569595097 /nfs/dbraw/zinc/59/50/97/569595097.db2.gz YYFARJBQQKFAHR-NRFANRHFSA-N -1 3 483.977 2.871 50 0 JFAAHM O=C(NCCN1CCN(c2ccccc2)CC1)C1CCC(C[N-]S(=O)(=O)c2cccs2)CC1 ZINC000063453582 569615126 /nfs/dbraw/zinc/61/51/26/569615126.db2.gz FDOUREIVCRWWNB-UHFFFAOYSA-N -1 3 490.695 2.771 50 0 JFAAHM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cc(F)ccc4F)cc32)no1 ZINC000064450626 569617248 /nfs/dbraw/zinc/61/72/48/569617248.db2.gz XIUSGODCLQZXKU-UHFFFAOYSA-N -1 3 450.423 2.637 50 0 JFAAHM COc1ccc(CN2C(=O)[C@]3(SC([N-]C(C)=O)=NN3C(C)=O)c3cccc(C)c32)cc1OC ZINC000033014262 569617932 /nfs/dbraw/zinc/61/79/32/569617932.db2.gz HPBGXTBLHTVQKC-HSZRJFAPSA-N -1 3 468.535 2.714 50 0 JFAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(OC)c(Cl)c3)cc2C(=O)[O-])CC1 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O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000009876321 195008515 /nfs/dbraw/zinc/00/85/15/195008515.db2.gz NZAURKQTKCGPBT-LJQANCHMSA-N -1 3 479.986 2.886 50 0 JFAAHM O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1 ZINC000009876314 195008624 /nfs/dbraw/zinc/00/86/24/195008624.db2.gz NZAURKQTKCGPBT-IBGZPJMESA-N -1 3 479.986 2.886 50 0 JFAAHM Nc1ncnc2sc3c(c21)CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1)C3 ZINC000012605990 195051664 /nfs/dbraw/zinc/05/16/64/195051664.db2.gz HLLRGKSUGICLLF-UHFFFAOYSA-N -1 3 463.972 2.566 50 0 JFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)COc2ccc3ccccc3c2)c(=O)[n-]c1=O ZINC000012766337 195113944 /nfs/dbraw/zinc/11/39/44/195113944.db2.gz SMNUYYHBXZZVLY-UHFFFAOYSA-N -1 3 474.517 2.531 50 0 JFAAHM Cc1[nH]c(=S)[n-]c(=O)c1CCC(=O)N1CCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1 ZINC000012778104 195122560 /nfs/dbraw/zinc/12/25/60/195122560.db2.gz UYVDAHBBWRSQRS-UHFFFAOYSA-N -1 3 474.974 2.721 50 0 JFAAHM O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000012789684 195130695 /nfs/dbraw/zinc/13/06/95/195130695.db2.gz TUZCRTGXXWRYIP-UHFFFAOYSA-N -1 3 483.999 2.818 50 0 JFAAHM O=C(c1ccccc1I)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012816127 195146840 /nfs/dbraw/zinc/14/68/40/195146840.db2.gz MONJQPORSIAISD-UHFFFAOYSA-N -1 3 476.361 2.936 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1[O-] ZINC000020611031 195184587 /nfs/dbraw/zinc/18/45/87/195184587.db2.gz ITOLWRUKGSLPKJ-FQEVSTJZSA-N -1 3 452.898 2.918 50 0 biogenic JFAAHM Cc1ccc(Cn2nnc3c2nc([C@H]2CCCN(C(=O)COc4ccc(F)cc4)C2)[n-]c3=O)cc1 ZINC000020894557 195238898 /nfs/dbraw/zinc/23/88/98/195238898.db2.gz UZNZZWJRSQSZAH-SFHVURJKSA-N -1 3 476.512 2.795 50 0 JFAAHM COc1ccc(OS(=O)(=O)c2ccc(C)cc2)c([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000020896416 195240027 /nfs/dbraw/zinc/24/00/27/195240027.db2.gz WDFIIDXPUVIQQR-LJQANCHMSA-N -1 3 463.537 2.772 50 0 JFAAHM O=C(c1cccc(Cl)c1)N1CCC(c2nc3c(nnn3Cc3ccc4c(c3)OCO4)c(=O)[n-]2)CC1 ZINC000020869138 195235437 /nfs/dbraw/zinc/23/54/37/195235437.db2.gz MZVNUGXSPHKWBL-UHFFFAOYSA-N -1 3 492.923 2.965 50 0 JFAAHM Cc1ccccc1CC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)C1 ZINC000021178132 195290907 /nfs/dbraw/zinc/29/09/07/195290907.db2.gz CKTYIBDKWKQPBL-LJQANCHMSA-N -1 3 460.513 2.959 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCCC[C@@H]2Cc2ccccc2)cc1[C@@]1(C)NC(=O)[N-]C1=O ZINC000058158512 195367842 /nfs/dbraw/zinc/36/78/42/195367842.db2.gz DGEKDAQGMTXBDC-UZUQRXQVSA-N -1 3 457.552 2.536 50 0 JFAAHM CCC[C@@H](NC(N)=O)C(=O)Nc1ccc(OC)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000058215350 195373910 /nfs/dbraw/zinc/37/39/10/195373910.db2.gz FNYMVBNHULLRRL-OAHLLOKOSA-N -1 3 454.936 2.925 50 0 JFAAHM CCn1c2ccc(-c3noc([C@@H]([N-]S(=O)(=O)c4ccc(C)cc4)C(C)C)n3)cc2[nH]c(=O)c1=O ZINC000096320601 130064928 /nfs/dbraw/zinc/06/49/28/130064928.db2.gz AHTHOOUFLHVZIL-IBGZPJMESA-N -1 3 483.550 2.744 50 0 JFAAHM CCCn1c2ccc(-c3noc([C@@H]([N-]S(=O)(=O)c4ccccc4)C(C)C)n3)cc2[nH]c(=O)c1=O ZINC000096321515 130064969 /nfs/dbraw/zinc/06/49/69/130064969.db2.gz FVTUITXQVZEDIZ-IBGZPJMESA-N -1 3 483.550 2.825 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@H](C)C3)ccc2N2CCNCC2)cc1 ZINC000033033067 519731617 /nfs/dbraw/zinc/73/16/17/519731617.db2.gz TVFULXQGFLEATF-SFHVURJKSA-N -1 3 499.637 2.728 50 0 JFAAHM CCCCN(C)C(=O)c1cc([N-]S(=O)(=O)c2cc(OC)ccc2OC)ccc1N1CCNCC1 ZINC000033121074 520393031 /nfs/dbraw/zinc/39/30/31/520393031.db2.gz WBRHSSOKIFGUEB-UHFFFAOYSA-N -1 3 490.626 2.786 50 0 JFAAHM CCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2c(C)cc(C)cc2C)cnc1N1CCNCC1 ZINC000035514054 520545477 /nfs/dbraw/zinc/54/54/77/520545477.db2.gz NUEVHGJGUVJYLG-UHFFFAOYSA-N -1 3 459.616 2.699 50 0 JFAAHM CCOC(=O)[C@@]([N-]S(=O)(=O)c1ccc(C)cc1)(NCCc1ccc(OC)cc1)C(F)(F)F ZINC000020413775 521349403 /nfs/dbraw/zinc/34/94/03/521349403.db2.gz ZFFBFAVSBLDRMY-FQEVSTJZSA-N -1 3 474.501 2.936 50 0 JFAAHM 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O=C(CSc1nc2c(nc[n-]c2=O)n1C[C@@H]1CCCO1)Nc1ccc(Br)cc1 ZINC000046031475 527057311 /nfs/dbraw/zinc/05/73/11/527057311.db2.gz AUTTUIGNXVCYFI-ZDUSSCGKSA-N -1 3 464.345 2.792 50 0 JFAAHM Cc1nc2cc([N-]S(C)(=O)=O)cc(C(=O)NCc3cn4c(n3)SCC4)c2n1Cc1ccccc1 ZINC000014986832 527129189 /nfs/dbraw/zinc/12/91/89/527129189.db2.gz PEBNESVDQMPEDV-UHFFFAOYSA-N -1 3 496.618 2.997 50 0 JFAAHM COc1c2c(cc3c1[C@H](c1c([O-])n(-c4ccccc4)c(=S)n(C)c1=O)N(C)CC3)OCO2 ZINC000002103573 554044242 /nfs/dbraw/zinc/04/42/42/554044242.db2.gz NYSSJIXHAUREOI-GOSISDBHSA-N -1 3 453.520 2.926 50 0 biogenic JFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c([O-])[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 ZINC000008764325 554664668 /nfs/dbraw/zinc/66/46/68/554664668.db2.gz JCKLMQLGCFUQED-UPCLLVRISA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2[O-])N1 ZINC000008764325 554664670 /nfs/dbraw/zinc/66/46/70/554664670.db2.gz JCKLMQLGCFUQED-UPCLLVRISA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM O=c1[n-]c([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1nnn2Cc1ccccc1F ZINC000008772811 554672515 /nfs/dbraw/zinc/67/25/15/554672515.db2.gz UPYNRYIHUPWBRN-INIZCTEOSA-N -1 3 468.514 2.683 50 0 JFAAHM O=C(NCc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000008777453 554674621 /nfs/dbraw/zinc/67/46/21/554674621.db2.gz LLNZSNLZKULDBT-LJQANCHMSA-N -1 3 491.997 2.854 50 0 JFAAHM COc1ccccc1OCCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cccc(C)c21 ZINC000008843753 554740992 /nfs/dbraw/zinc/74/09/92/554740992.db2.gz UJZUXXFXJWWDQR-HSZRJFAPSA-N -1 3 468.535 2.584 50 0 JFAAHM Cc1ccc(NC(=O)[C@@H](C)Sc2n[n-]c(-c3cccs3)n2)cc1S(=O)(=O)N1CCOCC1 ZINC000009387094 555149407 /nfs/dbraw/zinc/14/94/07/555149407.db2.gz URKGPABLZSIDRT-CQSZACIVSA-N -1 3 493.636 2.982 50 0 JFAAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N3C[C@@H](C)O[C@H](C)C3)cc2)o1 ZINC000009412601 555179506 /nfs/dbraw/zinc/17/95/06/555179506.db2.gz JJCJDJQEKSWWJV-HUUCEWRRSA-N -1 3 472.523 2.795 50 0 JFAAHM Cc1c(Cl)cccc1-n1c2c(c(=O)[n-]c1=O)[C@@](NC(=O)C1CCCCC1)(C(F)(F)F)C(=O)N2 ZINC000009419299 555186285 /nfs/dbraw/zinc/18/62/85/555186285.db2.gz CTXQHDFAQZPFMZ-FQEVSTJZSA-N -1 3 484.862 2.894 50 0 JFAAHM O=C(N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1Cl)C1CCCCC1 ZINC000009419924 555186519 /nfs/dbraw/zinc/18/65/19/555186519.db2.gz VWAXESOGXQZDTM-LJQANCHMSA-N -1 3 470.835 2.585 50 0 JFAAHM CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1 ZINC000009490581 555266252 /nfs/dbraw/zinc/26/62/52/555266252.db2.gz GYKROPOUIMJVLA-QGZVFWFLSA-N -1 3 473.526 2.791 50 0 JFAAHM COc1ccc(NC(=O)[C@H](C)NC(N)=O)cc1S(=O)(=O)[N-]c1cc(C)ccc1Br ZINC000009493900 555277151 /nfs/dbraw/zinc/27/71/51/555277151.db2.gz CBPXEZYQWWFQAN-NSHDSACASA-N -1 3 485.360 2.562 50 0 JFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)c2c(C)onc2-c2ccccc2)c(=O)[n-]c1=O ZINC000009509180 555296554 /nfs/dbraw/zinc/29/65/54/555296554.db2.gz RJFFNHGSDPPHTP-UHFFFAOYSA-N -1 3 475.505 2.576 50 0 JFAAHM Cc1ccc(-c2n[nH]c(=O)c3ccccc32)cc1S(=O)(=O)[N-]c1ccc(OCC(N)=O)cc1 ZINC000009669171 555383347 /nfs/dbraw/zinc/38/33/47/555383347.db2.gz ACRUDJXXXOZFMR-UHFFFAOYSA-N -1 3 464.503 2.563 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(S(=O)(=O)N(C)C)c3)cc2)cc1 ZINC000009670152 555386332 /nfs/dbraw/zinc/38/63/32/555386332.db2.gz RRXOTQNVYTYVBA-UHFFFAOYSA-N -1 3 489.575 2.999 50 0 JFAAHM Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccc3nsnc32)n1 ZINC000009692375 555419255 /nfs/dbraw/zinc/41/92/55/555419255.db2.gz VNONTQKRAKZLSS-QGZVFWFLSA-N -1 3 453.549 2.923 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N-]C(=O)c1nc2nc(C)cc(C)n2n1 ZINC000009712367 555436633 /nfs/dbraw/zinc/43/66/33/555436633.db2.gz JJHWRZKFXJEDSF-UHFFFAOYSA-N -1 3 458.544 2.567 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000009721387 555453223 /nfs/dbraw/zinc/45/32/23/555453223.db2.gz QHMONESCEDFWAY-UHFFFAOYSA-N -1 3 456.528 2.692 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCCCCC2)cc1NC(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000009721387 555453226 /nfs/dbraw/zinc/45/32/26/555453226.db2.gz QHMONESCEDFWAY-UHFFFAOYSA-N -1 3 456.528 2.692 50 0 JFAAHM CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2cccnc2)c1 ZINC000009616726 555454081 /nfs/dbraw/zinc/45/40/81/555454081.db2.gz USQBLLMYOQZPNB-UHFFFAOYSA-N -1 3 497.964 2.722 50 0 JFAAHM O=C(CCCNC(=O)c1ccc(Cl)cc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000009853686 555555193 /nfs/dbraw/zinc/55/51/93/555555193.db2.gz JBIBUAXQWLHXMM-UHFFFAOYSA-N -1 3 470.016 2.881 50 0 JFAAHM O=c1c(Cl)c(N2CCC([N-]S(=O)(=O)c3cccs3)CC2)cnn1-c1ccccc1 ZINC000010044562 555607133 /nfs/dbraw/zinc/60/71/33/555607133.db2.gz OHFGFWZCXNFWKB-UHFFFAOYSA-N -1 3 450.973 2.895 50 0 JFAAHM CC(C)(C)c1ccc(C(=O)N[C@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccccc2)cc1 ZINC000013828385 555629968 /nfs/dbraw/zinc/62/99/68/555629968.db2.gz ZMQZJVKRBAFMFU-QHCPKHFHSA-N -1 3 486.450 2.963 50 0 JFAAHM CCN1CCN(C(=O)[C@@H](C)OC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)CC1 ZINC000014171567 555722880 /nfs/dbraw/zinc/72/28/80/555722880.db2.gz GEXAMMYYOXFHDA-QGZVFWFLSA-N -1 3 494.013 2.528 50 0 JFAAHM Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)c1C ZINC000014200103 555731594 /nfs/dbraw/zinc/73/15/94/555731594.db2.gz KOADSVGSJDRQOT-QGZVFWFLSA-N -1 3 479.986 2.783 50 0 JFAAHM O=C(COC(=O)c1cc(Br)ccc1Cl)[N-]N1C(=O)NC2(CCCCC2)C1=O ZINC000011481511 555783481 /nfs/dbraw/zinc/78/34/81/555783481.db2.gz QGISEJDFFSRFON-UHFFFAOYSA-N -1 3 458.696 2.545 50 0 JFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)Cc2coc3cc(C)c(C)cc23)c(=O)[n-]c1=O ZINC000014506553 555815845 /nfs/dbraw/zinc/81/58/45/555815845.db2.gz UGRVPVAAKVOVMK-UHFFFAOYSA-N -1 3 476.533 2.904 50 0 JFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2C)cc1Br ZINC000011858086 555837353 /nfs/dbraw/zinc/83/73/53/555837353.db2.gz HUPCCMWXCVGTFJ-UHFFFAOYSA-N -1 3 473.370 2.933 50 0 JFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C ZINC000011871525 555846695 /nfs/dbraw/zinc/84/66/95/555846695.db2.gz BONXKXKZTRXMHT-GFCCVEGCSA-N -1 3 455.537 2.770 50 0 JFAAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1nnc(SCCOc2ccc(F)cc2)n1C ZINC000011871526 555847050 /nfs/dbraw/zinc/84/70/50/555847050.db2.gz BONXKXKZTRXMHT-LBPRGKRZSA-N -1 3 455.537 2.770 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2c(C)cc(N3C(=O)CCS3(=O)=O)cc2C)cc1Cl ZINC000011904791 555853106 /nfs/dbraw/zinc/85/31/06/555853106.db2.gz HZGHJSYUEYXJTR-UHFFFAOYSA-N -1 3 458.945 2.833 50 0 JFAAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000022915092 555969870 /nfs/dbraw/zinc/96/98/70/555969870.db2.gz QFMGFNCUZCQWOF-WBVHZDCISA-N -1 3 458.609 2.517 50 0 JFAAHM Cc1cnc2c(cccc2S(=O)(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)c1 ZINC000012526810 555995354 /nfs/dbraw/zinc/99/53/54/555995354.db2.gz XIWYSXVHFCKRLY-UHFFFAOYSA-N -1 3 451.595 2.736 50 0 JFAAHM O=c1ccc(-c2ccc(S(=O)(=O)[N-]CC3CCN(Cc4ccccc4F)CC3)s2)n[nH]1 ZINC000015942655 556077623 /nfs/dbraw/zinc/07/76/23/556077623.db2.gz AJLGVJUJKAPRJF-UHFFFAOYSA-N -1 3 462.572 2.828 50 0 JFAAHM COc1ccc(C(=O)CSc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)c(OC)c1 ZINC000023561479 556078443 /nfs/dbraw/zinc/07/84/43/556078443.db2.gz BPQCTXUKOKBGLV-UHFFFAOYSA-N -1 3 454.508 2.684 50 0 JFAAHM O=C(c1cccc(S(=O)(=O)[N-]CC(F)(F)F)c1)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000023710556 556084600 /nfs/dbraw/zinc/08/46/00/556084600.db2.gz PCGSOVNKBPGZCT-UHFFFAOYSA-N -1 3 496.433 2.903 50 0 JFAAHM CCCCN1C(=O)c2ccc(C(=O)[N-]N3C(=O)N[C@](C)(CCc4ccccc4)C3=O)cc2C1=O ZINC000023752241 556087606 /nfs/dbraw/zinc/08/76/06/556087606.db2.gz ZCQUGGINXPSVTB-RUZDIDTESA-N -1 3 462.506 2.671 50 0 JFAAHM C[C@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000012984787 556178308 /nfs/dbraw/zinc/17/83/08/556178308.db2.gz FHFZTNHTCCFDCW-NOCBQHASSA-N -1 3 451.658 2.964 50 0 JFAAHM COc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(Cl)c2)cc1 ZINC000016955013 556186544 /nfs/dbraw/zinc/18/65/44/556186544.db2.gz QVEFNJZGIBUUIS-UHFFFAOYSA-N -1 3 498.952 2.628 50 0 JFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)c1 ZINC000017010672 556200480 /nfs/dbraw/zinc/20/04/80/556200480.db2.gz YRVJQKOIIKIZOC-UHFFFAOYSA-N -1 3 492.561 2.591 50 0 JFAAHM COc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(C)cc2C)c1 ZINC000017025874 556205110 /nfs/dbraw/zinc/20/51/10/556205110.db2.gz CUUFAPQNVQDESQ-UHFFFAOYSA-N -1 3 492.561 2.591 50 0 JFAAHM O=C(CCn1[nH]c(=O)c2ccccc2c1=O)Nc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000025454955 556216363 /nfs/dbraw/zinc/21/63/63/556216363.db2.gz AREUJZCJDKNBFT-UHFFFAOYSA-N -1 3 482.493 2.659 50 0 JFAAHM CCOC(=O)c1[n-]c(COC(=O)Cn2cc(C(F)(F)F)ccc2=O)c(C(=O)OCC)c1C ZINC000013056501 556251283 /nfs/dbraw/zinc/25/12/83/556251283.db2.gz OGECSXOJGLZNEF-UHFFFAOYSA-N -1 3 458.389 2.600 50 0 JFAAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1Cc1cccs1 ZINC000013068452 556264721 /nfs/dbraw/zinc/26/47/21/556264721.db2.gz MFVPATPZGSGTOK-UHFFFAOYSA-N -1 3 451.504 2.644 50 0 JFAAHM Cc1ccc(OCc2nc(SCC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)n[n-]2)cc1 ZINC000013130513 556355791 /nfs/dbraw/zinc/35/57/91/556355791.db2.gz QVRSQZXDRZQMFA-UHFFFAOYSA-N -1 3 488.591 2.688 50 0 JFAAHM O=C(COc1cccc(Br)c1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000030999657 556390994 /nfs/dbraw/zinc/39/09/94/556390994.db2.gz LXNUOXALIVBQDJ-UHFFFAOYSA-N -1 3 459.387 2.859 50 0 JFAAHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)CC1 ZINC000019821397 556391646 /nfs/dbraw/zinc/39/16/46/556391646.db2.gz MIWSIXITMKPNKL-GOSISDBHSA-N -1 3 481.553 2.737 50 0 JFAAHM C[C@@H](OC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCC1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032668319 556467385 /nfs/dbraw/zinc/46/73/85/556467385.db2.gz KUKAGWLSPWLJDM-OAHLLOKOSA-N -1 3 483.546 2.923 50 0 JFAAHM CN(C)S(=O)(=O)c1ccc(NC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1 ZINC000032910438 556534259 /nfs/dbraw/zinc/53/42/59/556534259.db2.gz QZUQCQLJXJTFDP-UHFFFAOYSA-N -1 3 484.563 2.502 50 0 JFAAHM O=C1C[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000032912742 556537158 /nfs/dbraw/zinc/53/71/58/556537158.db2.gz JRLKLGAEKGKOII-BDJLRTHQSA-N -1 3 475.375 2.944 50 0 JFAAHM COc1c(Br)cc(Cl)cc1S(=O)(=O)[N-]Cc1cccnc1-n1cncn1 ZINC000032925439 556542274 /nfs/dbraw/zinc/54/22/74/556542274.db2.gz MUYQZXOQGGQIAS-UHFFFAOYSA-N -1 3 458.725 2.565 50 0 JFAAHM Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@H]3CCCO3)c([O-])c2c1 ZINC000008586414 562940978 /nfs/dbraw/zinc/94/09/78/562940978.db2.gz FXJLWLDIEQRBNW-MRXNPFEDSA-N -1 3 455.536 2.570 50 0 JFAAHM COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)C(=O)N2[N-]C(=O)c2ccncc2)cc1 ZINC000008691567 562954153 /nfs/dbraw/zinc/95/41/53/562954153.db2.gz HUCCTFODWZYTSO-FQEVSTJZSA-N -1 3 459.462 2.601 50 0 JFAAHM 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/nfs/dbraw/zinc/12/19/37/195121937.db2.gz LHHATLVJNVOJFP-UHFFFAOYSA-N -1 3 455.374 2.768 50 0 JFAAHM O=C(Cc1ccsc1)N1CCC[C@H](c2nc3c(nnn3Cc3cccc(F)c3)c(=O)[n-]2)C1 ZINC000020890125 195236758 /nfs/dbraw/zinc/23/67/58/195236758.db2.gz RUNAKVGLYRTUDW-INIZCTEOSA-N -1 3 452.515 2.712 50 0 JFAAHM Cc1ccc(OCC(=O)N2CCC[C@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1 ZINC000020890962 195237269 /nfs/dbraw/zinc/23/72/69/195237269.db2.gz ZTIIDPZPPRZEKH-SFHVURJKSA-N -1 3 476.512 2.795 50 0 JFAAHM CCn1c2ccc(-c3noc([C@H]([N-]S(=O)(=O)c4ccc(C)cc4)C(C)C)n3)cc2[nH]c(=O)c1=O ZINC000096320600 130064933 /nfs/dbraw/zinc/06/49/33/130064933.db2.gz AHTHOOUFLHVZIL-LJQANCHMSA-N -1 3 483.550 2.744 50 0 JFAAHM CC(C)(C)c1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCCC3)c2)cc1 ZINC000035514002 519045359 /nfs/dbraw/zinc/04/53/59/519045359.db2.gz MIWVOTSFWBVTRZ-UHFFFAOYSA-N -1 3 471.627 2.826 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cc(C)ccc1N(CCOc1ccccc1C)C2=O ZINC000008843726 519643326 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50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccccc3C(F)(F)F)CC2)cc1 ZINC000012944449 556156736 /nfs/dbraw/zinc/15/67/36/556156736.db2.gz FVPUQQYGRBGUHF-UHFFFAOYSA-N -1 3 478.514 2.846 50 0 JFAAHM Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(F)cc2)c(C)c1 ZINC000017025866 556205002 /nfs/dbraw/zinc/20/50/02/556205002.db2.gz NRRYWEUABSHXDG-UHFFFAOYSA-N -1 3 480.525 2.721 50 0 JFAAHM COc1cccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2cc(C)ccc2C)c1 ZINC000017026658 556206947 /nfs/dbraw/zinc/20/69/47/556206947.db2.gz CROZSRUFWDYRPL-UHFFFAOYSA-N -1 3 492.561 2.591 50 0 JFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cc(C)cc(C)c2)c1 ZINC000017135570 556221941 /nfs/dbraw/zinc/22/19/41/556221941.db2.gz GCLYUYVVKVGVFY-UHFFFAOYSA-N -1 3 476.562 2.891 50 0 JFAAHM Cc1cccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccc(Cl)cc2)c1 ZINC000017135574 556222000 /nfs/dbraw/zinc/22/20/00/556222000.db2.gz IZUYKVKJTXGOFQ-UHFFFAOYSA-N -1 3 482.953 2.927 50 0 JFAAHM CCc1cc2c(CN3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)cc(=O)oc2cc1[O-] ZINC000013037726 556232803 /nfs/dbraw/zinc/23/28/03/556232803.db2.gz QZSGMGDHZSBSKA-QHCPKHFHSA-N -1 3 450.491 2.545 50 0 JFAAHM O=C(Cc1csc(NC(=O)c2ccco2)n1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000025905303 556238393 /nfs/dbraw/zinc/23/83/93/556238393.db2.gz GKTJREQDICDKIT-UHFFFAOYSA-N -1 3 480.593 2.562 50 0 JFAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2cccc(C)c2)cc1 ZINC000017315192 556256741 /nfs/dbraw/zinc/25/67/41/556256741.db2.gz SZVPZDUNMBFUOI-UHFFFAOYSA-N -1 3 492.561 2.673 50 0 JFAAHM COc1cc(Br)cc(-c2nc3c(c(=O)[nH]c(=O)n3Cc3ccccc3)n2C)c1[O-] ZINC000018120502 556290364 /nfs/dbraw/zinc/29/03/64/556290364.db2.gz BICIXNVWZLMAKH-UHFFFAOYSA-N -1 3 457.284 2.615 50 0 JFAAHM CNC(=O)COc1ccc([N-]S(=O)(=O)c2cc(-c3n[nH]c(=O)c4ccccc43)ccc2C)cc1 ZINC000018122087 556290773 /nfs/dbraw/zinc/29/07/73/556290773.db2.gz ATHHLVAUHUJNJI-UHFFFAOYSA-N -1 3 478.530 2.824 50 0 JFAAHM CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)CCn2[n-]c(=O)c3ccccc3c2=O)cc1 ZINC000018699657 556323383 /nfs/dbraw/zinc/32/33/83/556323383.db2.gz LIHNLSMMCOZTQF-UHFFFAOYSA-N -1 3 492.557 2.952 50 0 JFAAHM CC1(C)Cc2cccc(OCC(=O)N3CCC([N-]S(=O)(=O)c4cccs4)CC3)c2O1 ZINC000030998681 556391045 /nfs/dbraw/zinc/39/10/45/556391045.db2.gz QQSKUSZUGXUEFM-UHFFFAOYSA-N -1 3 450.582 2.810 50 0 JFAAHM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(c2ncc(Br)cn2)CC1 ZINC000032092010 556414511 /nfs/dbraw/zinc/41/45/11/556414511.db2.gz LCLPPROPKHLEGV-SFHVURJKSA-N -1 3 473.331 2.627 50 0 JFAAHM CS(=O)(=O)c1ccccc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000032774454 556490643 /nfs/dbraw/zinc/49/06/43/556490643.db2.gz RIKYCLRTNKHCLX-UHFFFAOYSA-N -1 3 455.521 2.655 50 0 JFAAHM C[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)N1CCN(Cc2csc(-c3ccccc3)n2)CC1 ZINC000032911736 556535989 /nfs/dbraw/zinc/53/59/89/556535989.db2.gz HYJFEIIFBAXNDM-MRXNPFEDSA-N -1 3 476.649 2.883 50 0 JFAAHM CCOc1ccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCCOC)c([O-])c3c2)cc1 ZINC000006296664 562937265 /nfs/dbraw/zinc/93/72/65/562937265.db2.gz PVQQGRFJOVUYQI-UHFFFAOYSA-N -1 3 473.551 2.518 50 0 JFAAHM Cc1ccccc1N(C)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1 ZINC000008584069 562940556 /nfs/dbraw/zinc/94/05/56/562940556.db2.gz FXJLWLDIEQRBNW-INIZCTEOSA-N -1 3 455.536 2.570 50 0 JFAAHM O=C(C[N-]S(=O)(=O)/C=C/c1ccccc1)OCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000008829676 562955090 /nfs/dbraw/zinc/95/50/90/562955090.db2.gz UIKXKQXDWDFLJL-DTQAZKPQSA-N -1 3 456.564 2.601 50 0 JFAAHM COc1ccccc1N1CCN([C@@H](C[N-]S(=O)(=O)c2cccs2)c2cccnc2)CC1 ZINC000056896391 563206227 /nfs/dbraw/zinc/20/62/27/563206227.db2.gz WWGQVTLXWGTPSN-FQEVSTJZSA-N -1 3 458.609 2.994 50 0 JFAAHM Cc1cccc(C)c1NC(=O)CNC(=O)CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000008707540 569594813 /nfs/dbraw/zinc/59/48/13/569594813.db2.gz QCSFMZOXMAZCHW-UHFFFAOYSA-N -1 3 457.474 2.746 50 0 JFAAHM CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]Cc4cccc(OC)c4)c(Cl)cc32)no1 ZINC000065022508 569649070 /nfs/dbraw/zinc/64/90/70/569649070.db2.gz IFBJOMPAZAQANK-UHFFFAOYSA-N -1 3 492.941 2.698 50 0 JFAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCCC[C@H]3C)c2)c1 ZINC000065025195 569650226 /nfs/dbraw/zinc/65/02/26/569650226.db2.gz WLHIJCPQCUAGPK-LJQANCHMSA-N -1 3 471.627 2.923 50 0 JFAAHM Cc1sc(-c2noc(C(=O)N3CCOCC3)n2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000065097708 569661520 /nfs/dbraw/zinc/66/15/20/569661520.db2.gz HOEZVVFOLJFBNG-UHFFFAOYSA-N -1 3 452.489 2.519 50 0 JFAAHM COc1ccc(C(=O)Nc2ccc(N3CCC(C(N)=O)(N4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000035422689 569692863 /nfs/dbraw/zinc/69/28/63/569692863.db2.gz MGCCLEKZZHAKOR-UHFFFAOYSA-N -1 3 480.565 2.956 50 0 JFAAHM O=C([O-])[C@H](CC(=O)Nc1cccc(O)c1)CN1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000071281857 569696119 /nfs/dbraw/zinc/69/61/19/569696119.db2.gz BFKKVRGQFBRCSA-CQSZACIVSA-N -1 3 452.433 2.658 50 0 JFAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(Cc2cccc(Cl)c2)CC1 ZINC000072402850 569703740 /nfs/dbraw/zinc/70/37/40/569703740.db2.gz OZTVQQIWFGVRIL-QGZVFWFLSA-N -1 3 459.930 2.916 50 0 JFAAHM CS(=O)(=O)c1ccc(Br)c(S(=O)(=O)[N-]CCc2c[nH]c3ccccc23)c1 ZINC000078680234 569706430 /nfs/dbraw/zinc/70/64/30/569706430.db2.gz MGLBZZBOPVXWET-UHFFFAOYSA-N -1 3 457.371 2.855 50 0 JFAAHM CN(C)S(=O)(=O)c1ccc(C(=O)[N-]c2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)o1 ZINC000040086851 569815798 /nfs/dbraw/zinc/81/57/98/569815798.db2.gz TZNUDAAAQCNOGA-UHFFFAOYSA-N -1 3 456.546 2.532 50 0 JFAAHM C[C@@H](OC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000040159218 569822398 /nfs/dbraw/zinc/82/23/98/569822398.db2.gz OKRZSXGHAKEHKE-LLVKDONJSA-N -1 3 489.333 2.613 50 0 JFAAHM COc1ccc2c(c1)C[C@H]([N-]S(=O)(=O)c1cc3c(cc1Br)CCN3C(C)=O)CO2 ZINC000040451059 569829267 /nfs/dbraw/zinc/82/92/67/569829267.db2.gz RTZOEJLTOOPGAL-HNNXBMFYSA-N -1 3 481.368 2.649 50 0 JFAAHM CCOc1cc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(OC)cc2)ccc1O ZINC000238900818 570047638 /nfs/dbraw/zinc/04/76/38/570047638.db2.gz KGUWKAPJHDUIMD-FUHIMQAGSA-N -1 3 454.401 2.903 50 0 JFAAHM CCOC([O-])=NC(=O)c1cn(Cc2ccccn2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O ZINC000001039295 194007855 /nfs/dbraw/zinc/00/78/55/194007855.db2.gz ZWACUOWNWJFKHQ-UHFFFAOYSA-N -1 3 477.304 2.695 50 0 JFAAHM CCOC(=O)[N-]C(=O)c1cn(Cc2ccccn2)c(=O)n(Cc2c(Cl)cccc2Cl)c1=O ZINC000001039295 194007858 /nfs/dbraw/zinc/00/78/58/194007858.db2.gz ZWACUOWNWJFKHQ-UHFFFAOYSA-N -1 3 477.304 2.695 50 0 JFAAHM COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)cc(I)c1[O-] ZINC000001216924 194073066 /nfs/dbraw/zinc/07/30/66/194073066.db2.gz PEHKWFDUFBKFKX-RIYZIHGNSA-N -1 3 450.257 2.776 50 0 JFAAHM COc1c2c(cc3c1[C@@H](c1c([O-])[nH]c(=O)n(-c4ccc(C)c(C)c4)c1=O)N(C)CC3)OCO2 ZINC000001318110 194083815 /nfs/dbraw/zinc/08/38/15/194083815.db2.gz QRLXTXLTQAOOBH-IBGZPJMESA-N -1 3 451.479 2.575 50 0 biogenic JFAAHM COc1c2c(cc3c1[C@@H](c1c(=O)[nH]c(=O)n(-c4ccc(C)c(C)c4)c1[O-])N(C)CC3)OCO2 ZINC000001318110 194083817 /nfs/dbraw/zinc/08/38/17/194083817.db2.gz QRLXTXLTQAOOBH-IBGZPJMESA-N -1 3 451.479 2.575 50 0 biogenic JFAAHM C[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)OCC(=O)N1CCc2ccccc21 ZINC000003361452 194300722 /nfs/dbraw/zinc/30/07/22/194300722.db2.gz LMQXDAAJUYBBOR-LBPRGKRZSA-N -1 3 457.335 2.793 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(I)cc2)cc1N1CCN(C)CC1 ZINC000003923836 194366753 /nfs/dbraw/zinc/36/67/53/194366753.db2.gz BDHMSYNBSBZCAF-UHFFFAOYSA-N -1 3 487.363 2.852 50 0 in-vitro JFAAHM CCOC(=O)N1CCN(C(=O)COc2ccc(S(=O)(=O)[N-]c3ccc(OCC)cc3)cc2)CC1 ZINC000004001768 194368457 /nfs/dbraw/zinc/36/84/57/194368457.db2.gz RFZANRLFOWJIIA-UHFFFAOYSA-N -1 3 491.566 2.566 50 0 JFAAHM CCOC(=O)[C@]([O-])(c1ccc(N[C@@](NC(C)=O)(C(=O)OCC)C(F)(F)F)c(C)c1)C(F)(F)F ZINC000004047835 194372412 /nfs/dbraw/zinc/37/24/12/194372412.db2.gz MMPFIHNQKYQBSV-SJORKVTESA-N -1 3 488.381 2.678 50 0 JFAAHM COc1cccc(-n2c3c(c(=O)[n-]c2=O)[C@@](NC(=O)CCC2CCCCC2)(C(F)(F)F)C(=O)N3)c1 ZINC000009419107 194764139 /nfs/dbraw/zinc/76/41/39/194764139.db2.gz QUTIDCFFCZDLKS-QFIPXVFZSA-N -1 3 494.470 2.721 50 0 JFAAHM COc1ccccc1OCCN1c2ccc(Cl)cc2[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)C1=O ZINC000009871946 195006509 /nfs/dbraw/zinc/00/65/09/195006509.db2.gz RVCPTTQJJSGBAJ-QFIPXVFZSA-N -1 3 488.953 2.929 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(CCOc1cccc(C)c1)C2=O ZINC000009872116 195006846 /nfs/dbraw/zinc/00/68/46/195006846.db2.gz JWSQTQZPOYBSFX-QHCPKHFHSA-N -1 3 452.536 2.884 50 0 JFAAHM C[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)C1=O ZINC000009949409 195032442 /nfs/dbraw/zinc/03/24/42/195032442.db2.gz MVMSSWIRDBPTPE-RUZDIDTESA-N -1 3 490.541 2.550 50 0 JFAAHM CC(C)[C@@H](C[N-]S(=O)(=O)c1cc(Br)ccc1Br)N1CCOCC1 ZINC000012771946 195118154 /nfs/dbraw/zinc/11/81/54/195118154.db2.gz NBLLBNQLRQLQFG-CQSZACIVSA-N -1 3 470.227 2.847 50 0 JFAAHM Cc1nc2ccccc2c(=O)n1[N-]C(=O)c1ccc2c(c1)C(=O)N(CCc1ccccc1)C2=O ZINC000012814054 195146104 /nfs/dbraw/zinc/14/61/04/195146104.db2.gz BVSZMYZCWJDJGU-UHFFFAOYSA-N -1 3 452.470 2.928 50 0 JFAAHM O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[n-]1 ZINC000012815426 195146532 /nfs/dbraw/zinc/14/65/32/195146532.db2.gz JSJANRBRKUPDGC-BETUJISGSA-N -1 3 453.476 2.629 50 0 JFAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3ccccc3CN3CCOCC3)cc(C(C)C)nc21 ZINC000058014865 195362496 /nfs/dbraw/zinc/36/24/96/195362496.db2.gz NWGHRNIGYRQQLY-UHFFFAOYSA-N -1 3 465.554 2.703 50 0 JFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1)c1nc(-c2ccc3c(c2)[nH]c(=O)c(=O)n3C(C)C)no1 ZINC000096320630 130064965 /nfs/dbraw/zinc/06/49/65/130064965.db2.gz REVCLXDGZJVXAW-LJQANCHMSA-N -1 3 483.550 2.996 50 0 JFAAHM CC(C)[C@@H]([N-]S(=O)(=O)/C=C\c1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000096504060 130111768 /nfs/dbraw/zinc/11/17/68/130111768.db2.gz GTDGVTQWDFCRLU-KSAKKHMLSA-N -1 3 499.589 2.908 50 0 JFAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000033033780 519717480 /nfs/dbraw/zinc/71/74/80/519717480.db2.gz FJFOIBLCZXXQSZ-UHFFFAOYSA-N -1 3 456.612 2.914 50 0 JFAAHM CC(C)CNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033034301 519741649 /nfs/dbraw/zinc/74/16/49/519741649.db2.gz JXJHUBDPDJMLHN-UHFFFAOYSA-N -1 3 450.992 2.936 50 0 JFAAHM CCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)c1 ZINC000033034206 519898643 /nfs/dbraw/zinc/89/86/43/519898643.db2.gz VPJSINZREKWJNH-UHFFFAOYSA-N -1 3 456.612 2.916 50 0 JFAAHM CCCc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCN4CCOCC4)CC3)cc2)cc1 ZINC000033115507 521410804 /nfs/dbraw/zinc/41/08/04/521410804.db2.gz RNNDAUADRHLLHS-UHFFFAOYSA-N -1 3 471.623 2.920 50 0 JFAAHM CCOC(=O)c1csc(N2N[C@]([O-])(C(F)(F)F)C(C(=O)OCC)=C2c2ccccc2)n1 ZINC000033435796 521592402 /nfs/dbraw/zinc/59/24/02/521592402.db2.gz UXSHYIRYPZNRGP-GOSISDBHSA-N -1 3 457.430 2.870 50 0 JFAAHM COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)[N-]c2ccccc2I)c1 ZINC000012508153 521817122 /nfs/dbraw/zinc/81/71/22/521817122.db2.gz UJUKXVFGSCVIKB-UHFFFAOYSA-N -1 3 475.260 2.665 50 0 JFAAHM COCCCn1c(=O)[n-]nc1SCC(=O)N1CCc2sccc2[C@@H]1c1cccs1 ZINC000029633956 523494088 /nfs/dbraw/zinc/49/40/88/523494088.db2.gz WVIAOULEXHEBQL-QGZVFWFLSA-N -1 3 450.611 2.997 50 0 JFAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3ccncc3)ccc2N2CCNCC2)cc1 ZINC000033033856 524016254 /nfs/dbraw/zinc/01/62/54/524016254.db2.gz VWDWAZIRHMPWAU-UHFFFAOYSA-N -1 3 479.606 2.784 50 0 JFAAHM CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)cc1 ZINC000033033833 524016821 /nfs/dbraw/zinc/01/68/21/524016821.db2.gz WWSRERWUEBSVAN-UHFFFAOYSA-N -1 3 479.606 2.784 50 0 JFAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)c1ccc2c(c1)NC(=O)CO2 ZINC000033118715 525326531 /nfs/dbraw/zinc/32/65/31/525326531.db2.gz PDBMYSSJAGIEAH-CZUORRHYSA-N -1 3 493.969 2.619 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)cc1 ZINC000033033823 525594707 /nfs/dbraw/zinc/59/47/07/525594707.db2.gz ZCGZXGMKQWXTKE-UHFFFAOYSA-N -1 3 465.579 2.530 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCc3cccnc3)ccc2N2CCNCC2)cc1C ZINC000033033828 525595132 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DZHRPNVVSRZTKO-UHFFFAOYSA-N -1 3 468.554 2.966 50 0 JFAAHM Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)[N-]Cc4ccc(C)cc4)c(Cl)cc32)no1 ZINC000065022398 526848347 /nfs/dbraw/zinc/84/83/47/526848347.db2.gz ZTMXGZNEUPLEGQ-UHFFFAOYSA-N -1 3 462.915 2.744 50 0 JFAAHM O=C(C[N-]S(=O)(=O)c1cc(-c2noc(C3CCC3)n2)cs1)Nc1ccc2c(c1)OCCO2 ZINC000033279554 526886108 /nfs/dbraw/zinc/88/61/08/526886108.db2.gz CQFNUNOIRDLXNJ-UHFFFAOYSA-N -1 3 476.536 2.754 50 0 JFAAHM Cc1sc2[n-]c(CN3CCN(CC(=O)NC4CC4)CC3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000022798780 526892714 /nfs/dbraw/zinc/89/27/14/526892714.db2.gz NPPSOQULVISQHX-UHFFFAOYSA-N -1 3 451.596 2.665 50 0 JFAAHM O=C(COC(=O)C[N-]S(=O)(=O)c1ccc(Br)cc1Cl)Nc1ccc(Cl)cn1 ZINC000016044023 526908856 /nfs/dbraw/zinc/90/88/56/526908856.db2.gz KQHVVPYDXVZZDU-UHFFFAOYSA-N -1 3 497.154 2.611 50 0 JFAAHM Cc1nc2ccccc2n1CCNC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1 ZINC000009378336 527169963 /nfs/dbraw/zinc/16/99/63/527169963.db2.gz HNBWXFCNFRLUSB-QGZVFWFLSA-N -1 3 476.986 2.885 50 0 JFAAHM Cc1nc2sccc2c(=O)n1[N-]C(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 ZINC000018231667 527210568 /nfs/dbraw/zinc/21/05/68/527210568.db2.gz CCMBBJCLWKTNDN-KBPBESRZSA-N -1 3 460.581 2.817 50 0 JFAAHM COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cc(I)c([O-])c(OC)c1 ZINC000000627153 553714910 /nfs/dbraw/zinc/71/49/10/553714910.db2.gz JZOIWQZURMROCT-UHFFFAOYSA-N -1 3 473.263 2.586 50 0 JFAAHM COCCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000006296711 554528091 /nfs/dbraw/zinc/52/80/91/554528091.db2.gz XPRNYEOGLSCEMN-UHFFFAOYSA-N -1 3 457.552 2.853 50 0 JFAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)N2CCN(c4ccccc4)CC2)[n-]c3=O)cc1 ZINC000006492540 554546345 /nfs/dbraw/zinc/54/63/45/554546345.db2.gz VLJTYWWJXKBVDB-UHFFFAOYSA-N -1 3 460.563 2.858 50 0 aggregator JFAAHM COC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(I)c([O-])c(OC)c2)C1=O ZINC000008396435 554571286 /nfs/dbraw/zinc/57/12/86/554571286.db2.gz FFLKWMUNLOTVOP-KEXZDQNZSA-N -1 3 463.249 2.603 50 0 JFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c([O-])[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2=O)N1 ZINC000008764323 554664684 /nfs/dbraw/zinc/66/46/84/554664684.db2.gz JCKLMQLGCFUQED-FYSMJZIKSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM CC[C@H]1Cc2c3ccccc3[nH]c2[C@H](c2c(=O)[nH]c(=O)n(CCc3ccc(OC)c(OC)c3)c2[O-])N1 ZINC000008764323 554664686 /nfs/dbraw/zinc/66/46/86/554664686.db2.gz JCKLMQLGCFUQED-FYSMJZIKSA-N -1 3 490.560 2.997 50 0 biogenic JFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)c(C)c1 ZINC000008815812 554697410 /nfs/dbraw/zinc/69/74/10/554697410.db2.gz ICSAEOUAIWGTDF-UHFFFAOYSA-N -1 3 499.570 2.887 50 0 JFAAHM O=C(COC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F)NC1CCCCC1 ZINC000008829702 554719968 /nfs/dbraw/zinc/71/99/68/554719968.db2.gz BNEZTBCMTZDSLS-FQEVSTJZSA-N -1 3 462.543 2.707 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(CCCOc1ccccc1C)C2=O ZINC000008843694 554740945 /nfs/dbraw/zinc/74/09/45/554740945.db2.gz LDNNLVRONKSANT-QHCPKHFHSA-N -1 3 452.536 2.966 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCCOc1ccccc1C)C2=O ZINC000008843693 554741007 /nfs/dbraw/zinc/74/10/07/554741007.db2.gz LDNNLVRONKSANT-HSZRJFAPSA-N -1 3 452.536 2.966 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1cccc(C)c1N(CCCOc1ccccc1)C2=O ZINC000008843756 554741144 /nfs/dbraw/zinc/74/11/44/554741144.db2.gz FFBUVNCIYAPXGY-QHCPKHFHSA-N -1 3 452.536 2.966 50 0 JFAAHM CCOC(=O)N[C@]([N-]c1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F ZINC000008854917 554750609 /nfs/dbraw/zinc/75/06/09/554750609.db2.gz UAYSHZWIZGGPHQ-GOSISDBHSA-N -1 3 481.493 2.892 50 0 JFAAHM CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000009075408 554886769 /nfs/dbraw/zinc/88/67/69/554886769.db2.gz CCFBMADYEMOMBJ-WMZOPIPTSA-N -1 3 472.295 2.755 50 0 JFAAHM COc1ccc(CN(C)S(=O)(=O)c2nnc([N-]C(=O)c3cccs3)s2)cc1OC ZINC000009224680 554996924 /nfs/dbraw/zinc/99/69/24/554996924.db2.gz GMTGSVXASCMUCY-UHFFFAOYSA-N -1 3 454.555 2.690 50 0 JFAAHM Cn1c(=O)n(C)c2cc(NC(=O)CSc3nc(-c4cc(Br)ccc4[O-])n[nH]3)ccc21 ZINC000009227714 555000743 /nfs/dbraw/zinc/00/07/43/555000743.db2.gz ZIJFQHSJLQHPIJ-UHFFFAOYSA-N -1 3 489.355 2.861 50 0 JFAAHM Cn1c(=O)n(C)c2cc(NC(=O)CSc3n[nH]c(-c4cc(Br)ccc4[O-])n3)ccc21 ZINC000009227714 555000745 /nfs/dbraw/zinc/00/07/45/555000745.db2.gz ZIJFQHSJLQHPIJ-UHFFFAOYSA-N -1 3 489.355 2.861 50 0 JFAAHM CCOC(=O)N[C@]([N-]c1sc2c(c1C(=O)OC)CCN(C)C2)(C(=O)OCC)C(F)(F)F ZINC000009348257 555114420 /nfs/dbraw/zinc/11/44/20/555114420.db2.gz ZJCTUFXGYWLEGX-QGZVFWFLSA-N -1 3 467.466 2.502 50 0 JFAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc([C@@H]3COc4ccccc4O3)o2)cc1 ZINC000009427952 555193497 /nfs/dbraw/zinc/19/34/97/555193497.db2.gz UNADUSJCDXTXPG-SFHVURJKSA-N -1 3 458.496 2.865 50 0 JFAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1)c1ccc(-n2cncn2)cc1 ZINC000009460353 555227999 /nfs/dbraw/zinc/22/79/99/555227999.db2.gz GNEFXEREIDNNHC-BEFAXECRSA-N -1 3 489.985 2.869 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCN(C)CC2)cc1 ZINC000009492637 555272866 /nfs/dbraw/zinc/27/28/66/555272866.db2.gz UWNUWNGUJQYTRC-UHFFFAOYSA-N -1 3 492.667 2.722 50 0 JFAAHM COc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@H]3CCCO3)c2)c1 ZINC000009493047 555274181 /nfs/dbraw/zinc/27/41/81/555274181.db2.gz BVSBAXIWSBTQIJ-QGZVFWFLSA-N -1 3 482.942 2.601 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(Cc1cc3c(cc1Cl)OCO3)C2=O ZINC000009530777 555325376 /nfs/dbraw/zinc/32/53/76/555325376.db2.gz ANGXVDQJJUNHQZ-OAQYLSRUSA-N -1 3 472.910 2.771 50 0 JFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)C=Cc2ccc(Cl)cc2)c(=O)[n-]c1=O ZINC000013149546 555352922 /nfs/dbraw/zinc/35/29/22/555352922.db2.gz IQGMORPGOPFXJO-FMIVXFBMSA-N -1 3 454.914 2.665 50 0 JFAAHM CN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)[N-]N2C(=O)N[C@](C)(c3ccccc3)C2=O)c1 ZINC000009642385 555354977 /nfs/dbraw/zinc/35/49/77/555354977.db2.gz FMATXTCPHLRIOO-XMMPIXPASA-N -1 3 478.530 2.624 50 0 JFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000013164488 555365194 /nfs/dbraw/zinc/36/51/94/555365194.db2.gz QWNKSJXGAYPWJQ-UHFFFAOYSA-N -1 3 489.648 2.647 50 0 JFAAHM CCc1ccc(-c2csc(NC(=O)[C@@H](C)OC(=O)Cn3[n-]c(=O)c4ccccc4c3=O)n2)cc1 ZINC000013164829 555366750 /nfs/dbraw/zinc/36/67/50/555366750.db2.gz BYXKNDYYUATVGK-CQSZACIVSA-N -1 3 478.530 2.946 50 0 JFAAHM CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@@H](C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000009672307 555393802 /nfs/dbraw/zinc/39/38/02/555393802.db2.gz JGAFTFBAGPWWJU-DJJJIMSYSA-N -1 3 482.505 2.905 50 0 JFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CN3C(=O)c4ccccc4S3(=O)=O)cc2)cc1 ZINC000013471493 555402504 /nfs/dbraw/zinc/40/25/04/555402504.db2.gz UKANGVVTFGTCKB-UHFFFAOYSA-N -1 3 485.543 2.579 50 0 JFAAHM Cc1csc2nc(C)c(S(=O)(=O)[N-]CC3CCN(Cc4ccc(F)cc4)CC3)c(=O)n12 ZINC000009606156 555432475 /nfs/dbraw/zinc/43/24/75/555432475.db2.gz CPXKPOWBQACPCN-UHFFFAOYSA-N -1 3 464.588 2.702 50 0 JFAAHM COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccccc3)c(=O)[n-]2)cc1OC ZINC000009709003 555433980 /nfs/dbraw/zinc/43/39/80/555433980.db2.gz PXDPBXLEYXQSKI-UHFFFAOYSA-N -1 3 465.535 2.577 50 0 JFAAHM C[C@@H]1Oc2ccc(NC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]4CCCO4)c3)cc2NC1=O ZINC000009834480 555538427 /nfs/dbraw/zinc/53/84/27/555538427.db2.gz WHLQTZZLCDGVMZ-WFASDCNBSA-N -1 3 479.942 2.769 50 0 JFAAHM COc1c2c(cc3c1[C@H](c1c([O-])[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1=O)N(C)CC3)OCO2 ZINC000020113134 555650979 /nfs/dbraw/zinc/65/09/79/555650979.db2.gz QARNCIKFDHQLRH-HXUWFJFHSA-N -1 3 465.506 2.669 50 0 biogenic JFAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=O)n(-c4ccc(C(C)C)cc4)c1[O-])N(C)CC3)OCO2 ZINC000020113134 555650980 /nfs/dbraw/zinc/65/09/80/555650980.db2.gz QARNCIKFDHQLRH-HXUWFJFHSA-N -1 3 465.506 2.669 50 0 biogenic JFAAHM CCn1c(SCC(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)nnc1-c1cc(C(F)(F)F)n(C)n1 ZINC000013958367 555661724 /nfs/dbraw/zinc/66/17/24/555661724.db2.gz SVSWJJRXLJMCDQ-AWEZNQCLSA-N -1 3 485.414 2.669 50 0 JFAAHM Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000010388404 555704747 /nfs/dbraw/zinc/70/47/47/555704747.db2.gz GROHBRJUHFMBIO-UHFFFAOYSA-N -1 3 454.346 2.840 50 0 JFAAHM COc1cc(Cl)c(C)cc1NC(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010561609 555727042 /nfs/dbraw/zinc/72/70/42/555727042.db2.gz JEHLCPRNXUXBGU-UHFFFAOYSA-N -1 3 458.945 2.955 50 0 JFAAHM COc1ccc(Br)cc1S(=O)(=O)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000010680391 555732315 /nfs/dbraw/zinc/73/23/15/555732315.db2.gz KJQFXRIOARFOOS-UHFFFAOYSA-N -1 3 495.442 2.651 50 0 JFAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nsnc21)C(=O)Nc1ncc(Br)s1 ZINC000020280931 555751958 /nfs/dbraw/zinc/75/19/58/555751958.db2.gz UZUGJFDHBRDQEO-NSHDSACASA-N -1 3 476.403 2.852 50 0 JFAAHM O=C(c1ccc(F)cc1)N1CCC[C@@H](C(=O)N2CCC([N-]S(=O)(=O)c3cccs3)CC2)C1 ZINC000011451973 555781786 /nfs/dbraw/zinc/78/17/86/555781786.db2.gz MERMNFVXURYZNL-QGZVFWFLSA-N -1 3 479.599 2.709 50 0 JFAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(N3C(=O)[C@H](C)CS3(=O)=O)cc2)cc1Br 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JGGGAPYCSITRRM-CQSZACIVSA-N -1 3 458.544 2.582 50 0 JFAAHM CCc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(OC)cc2)cc1 ZINC000020285891 555754440 /nfs/dbraw/zinc/75/44/40/555754440.db2.gz BIZQXRVVNDZWCF-UHFFFAOYSA-N -1 3 492.561 2.537 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCc3nnc4ccccn43)c2)cc1 ZINC000011547078 555786702 /nfs/dbraw/zinc/78/67/02/555786702.db2.gz OCNHCYUPVJZESP-UHFFFAOYSA-N -1 3 465.535 2.820 50 0 JFAAHM CCN(CC)S(=O)(=O)c1ccc(OC(C)C)c([N-]C(=O)c2nc3nc(C)cc(C)n3n2)c1 ZINC000014999042 555843721 /nfs/dbraw/zinc/84/37/21/555843721.db2.gz CETVYUHSVHHSBR-UHFFFAOYSA-N -1 3 460.560 2.811 50 0 JFAAHM CCN1CCC[C@H]1CNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847637 555848087 /nfs/dbraw/zinc/84/80/87/555848087.db2.gz KJEGWIRKXQLVDT-SFHVURJKSA-N -1 3 452.580 2.956 50 0 JFAAHM CCN1CCC[C@@H]1CNC(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccc(OC)cc1)c2=O ZINC000020847634 555848161 /nfs/dbraw/zinc/84/81/61/555848161.db2.gz KJEGWIRKXQLVDT-GOSISDBHSA-N -1 3 452.580 2.956 50 0 JFAAHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)OCC(=O)c1ccc2c(c1)OCO2 ZINC000022218029 555885256 /nfs/dbraw/zinc/88/52/56/555885256.db2.gz GUXXQAKIITUZNC-UHFFFAOYSA-N -1 3 460.291 2.817 50 0 JFAAHM O=C(NC1CCN(C(=O)c2ccoc2)CC1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000022900904 555964789 /nfs/dbraw/zinc/96/47/89/555964789.db2.gz KDZZEVUCPCTVQO-JOCHJYFZSA-N -1 3 499.564 2.729 50 0 JFAAHM CN(C)[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccco1 ZINC000012552514 556035645 /nfs/dbraw/zinc/03/56/45/556035645.db2.gz WAAZAMGCFAPASQ-IBGZPJMESA-N -1 3 471.535 2.884 50 0 JFAAHM COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[n-]c(=O)n3C2CC2)cc1 ZINC000023563854 556078850 /nfs/dbraw/zinc/07/88/50/556078850.db2.gz XUNNFIVQCCBNNA-CYBMUJFWSA-N -1 3 481.578 2.953 50 0 JFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCC(=O)N1CCC(Cc2ccccc2)CC1 ZINC000015981896 556100071 /nfs/dbraw/zinc/10/00/71/556100071.db2.gz GRAAYALYKFQYSO-KRWDZBQOSA-N -1 3 462.543 2.517 50 0 JFAAHM C[C@@]1(CSc2ccccc2C(=O)NCc2ccc(C(=O)N3CCCCC3)cc2)NC(=O)[N-]C1=O ZINC000012914360 556133242 /nfs/dbraw/zinc/13/32/42/556133242.db2.gz OWLLEZAAFKRQEY-VWLOTQADSA-N -1 3 480.590 2.933 50 0 JFAAHM CC1CCC2(CC1)NC(=O)N([N-]C(=O)COC(=O)c1ccc(COc3ccc(F)cc3)o1)C2=O ZINC000024716900 556147072 /nfs/dbraw/zinc/14/70/72/556147072.db2.gz UEWLKUHVUVZJPU-UHFFFAOYSA-N -1 3 473.457 2.686 50 0 JFAAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(C(=O)N2CCCC2)cc1 ZINC000025327232 556208772 /nfs/dbraw/zinc/20/87/72/556208772.db2.gz QGXDNSFASWXVKK-HNNXBMFYSA-N -1 3 483.512 2.925 50 0 JFAAHM Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2cccc(C)c2)cc1 ZINC000017042211 556209011 /nfs/dbraw/zinc/20/90/11/556209011.db2.gz NHTQYZGFYNVUNQ-UHFFFAOYSA-N -1 3 462.535 2.582 50 0 JFAAHM O=C(CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1ccccc1)Nc1ccc(Cl)cc1 ZINC000017192583 556237743 /nfs/dbraw/zinc/23/77/43/556237743.db2.gz SMYWTCDOIFETAZ-UHFFFAOYSA-N -1 3 468.926 2.619 50 0 JFAAHM CCOc1ccc(-n2c(Cc3cc(=O)[n-]c(=O)[nH]3)nnc2SCC(=O)Nc2ccccc2F)cc1 ZINC000017315219 556256791 /nfs/dbraw/zinc/25/67/91/556256791.db2.gz RRPDYGBQCNXDDU-UHFFFAOYSA-N -1 3 496.524 2.503 50 0 JFAAHM CCN1CCN(C(=O)[C@@H](C)OC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(C)cc3)c2)CC1 ZINC000013063403 556260071 /nfs/dbraw/zinc/26/00/71/556260071.db2.gz ASBOMQQFWQSETK-GOSISDBHSA-N -1 3 459.568 2.505 50 0 JFAAHM NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)cc1 ZINC000013095313 556287150 /nfs/dbraw/zinc/28/71/50/556287150.db2.gz JGLMOTLWDKRLPO-UHFFFAOYSA-N -1 3 479.967 2.718 50 0 JFAAHM O=C(Cn1[n-]c(=O)c2ccccc2c1=O)NCCSCc1ccc(Br)s1 ZINC000018108751 556288713 /nfs/dbraw/zinc/28/87/13/556288713.db2.gz OJNCEDDHVRHNDN-UHFFFAOYSA-N -1 3 454.371 2.563 50 0 JFAAHM CCOC(=O)c1cc(CC)sc1NC(=O)COC(=O)C[N-]S(=O)(=O)/C=C/c1ccc(C)cc1 ZINC000013100517 556299833 /nfs/dbraw/zinc/29/98/33/556299833.db2.gz KEEASPYWGGGUEI-ZHACJKMWSA-N -1 3 494.591 2.868 50 0 JFAAHM C[C@@]1(CSc2ccccc2C(=O)O[C@@H](C(=O)N2CCCC2)c2ccccc2)NC(=O)[N-]C1=O ZINC000028063794 556315306 /nfs/dbraw/zinc/31/53/06/556315306.db2.gz BNSMEILAZYNSAH-DVECYGJZSA-N -1 3 467.547 2.897 50 0 JFAAHM CCc1cc2c(CN3CCN(S(=O)(=O)c4cccc5nsnc54)CC3)cc(=O)oc2cc1[O-] ZINC000019077265 556328677 /nfs/dbraw/zinc/32/86/77/556328677.db2.gz FBWCORPYHGZCIA-UHFFFAOYSA-N -1 3 486.575 2.572 50 0 JFAAHM N=C1NC(Nc2ccc(C(=O)[O-])cc2)=N[C@H](c2coc3ccc(Br)cc3c2=O)N1 ZINC000019330220 556342187 /nfs/dbraw/zinc/34/21/87/556342187.db2.gz KMKWSNUUVVMMPW-MRXNPFEDSA-N -1 3 456.256 2.848 50 0 JFAAHM Cc1c([O-])ccc2c(COC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc(=O)oc12 ZINC000019629041 556359047 /nfs/dbraw/zinc/35/90/47/556359047.db2.gz RIGRNQZFGQJYEJ-OAHLLOKOSA-N -1 3 482.514 2.711 50 0 JFAAHM CCOC(=O)C1CCN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(C(C)C)cc2)CC(=O)N3)CC1 ZINC000019821399 556391784 /nfs/dbraw/zinc/39/17/84/556391784.db2.gz MIWSIXITMKPNKL-SFHVURJKSA-N -1 3 481.553 2.737 50 0 JFAAHM C[C@@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1ccc(N2CCOCC2)nc1 ZINC000032889061 556523213 /nfs/dbraw/zinc/52/32/13/556523213.db2.gz SYJUGAVTFDOMIR-GFCCVEGCSA-N -1 3 459.355 2.531 50 0 JFAAHM C[C@H]([N-]S(=O)(=O)c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1 ZINC000032909870 556533112 /nfs/dbraw/zinc/53/31/12/556533112.db2.gz RUBNWJZKGHRMNI-VIFPVBQESA-N -1 3 484.358 2.810 50 0 JFAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCOC)c([O-])c2c1 ZINC000006296524 562937273 /nfs/dbraw/zinc/93/72/73/562937273.db2.gz VFEKPGOBXOYWCL-UHFFFAOYSA-N -1 3 457.552 2.818 50 0 JFAAHM COc1ccccc1Cn1nnc2c1nc(C1CCN(C(=O)c3ccc(F)cc3)CC1)[n-]c2=O ZINC000008672543 562949844 /nfs/dbraw/zinc/94/98/44/562949844.db2.gz TWFPEAYPXUGXFG-UHFFFAOYSA-N -1 3 462.485 2.730 50 0 JFAAHM O=C(NCc1cccnc1)c1cnc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1[O-] ZINC000006296486 569588775 /nfs/dbraw/zinc/58/87/75/569588775.db2.gz XZBVUNPRDZOEQK-UHFFFAOYSA-N -1 3 460.515 2.605 50 0 JFAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NC[C@@H]3CCCO3)c([O-])c2c1 ZINC000006296516 569588832 /nfs/dbraw/zinc/58/88/32/569588832.db2.gz KNISWCIQQODBEY-SFHVURJKSA-N -1 3 469.563 2.961 50 0 JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CCN3C(=O)NC4(CCCC4)C3=O)cc2)cc1 ZINC000008720274 569597940 /nfs/dbraw/zinc/59/79/40/569597940.db2.gz BVUAAJNWTIMOTC-UHFFFAOYSA-N -1 3 486.550 2.689 50 0 JFAAHM O=C([N-]c1nnc(-c2ccco2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000008736048 569602165 /nfs/dbraw/zinc/60/21/65/569602165.db2.gz FQGHLSLPOHRZOY-UHFFFAOYSA-N -1 3 454.917 2.725 50 0 JFAAHM CCN(CC)S(=O)(=O)c1cc([N-]S(=O)(=O)c2ccc(OCCC(=O)OC)cc2)ccc1C ZINC000062592032 569612658 /nfs/dbraw/zinc/61/26/58/569612658.db2.gz CLGAIPZCKVKDKO-UHFFFAOYSA-N -1 3 484.596 2.768 50 0 JFAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cnccn3)c2)c(C)c1NS(C)(=O)=O ZINC000062640145 569614079 /nfs/dbraw/zinc/61/40/79/569614079.db2.gz DZNITXCIDHKXKB-UHFFFAOYSA-N -1 3 489.579 2.826 50 0 JFAAHM 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Cc1cccc2c(=O)n(CCCC(=O)O[C@H](C)C(=O)c3ccc([N-]S(C)(=O)=O)cc3)cnc12 ZINC000032850637 556510702 /nfs/dbraw/zinc/51/07/02/556510702.db2.gz UNPHRGNTWVIJQJ-MRXNPFEDSA-N -1 3 471.535 2.671 50 0 JFAAHM C[C@H](C(=O)NC1CC1)N1CCN(Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)CC1 ZINC000032869525 556517454 /nfs/dbraw/zinc/51/74/54/556517454.db2.gz DKQYBEJNANGPLZ-CQSZACIVSA-N -1 3 455.559 2.575 50 0 JFAAHM CC1CCN(S(=O)(=O)c2ccc3ncc(C(=O)NC[C@@H]4COc5ccccc5O4)c([O-])c3c2)CC1 ZINC000006296558 569588766 /nfs/dbraw/zinc/58/87/66/569588766.db2.gz HAYLLASFIRCHKN-QGZVFWFLSA-N -1 3 497.573 2.519 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)NC3CCCCC3)c2)c(C)c1 ZINC000065025222 569650584 /nfs/dbraw/zinc/65/05/84/569650584.db2.gz HLOWQHCCKORYGL-UHFFFAOYSA-N -1 3 471.627 2.971 50 0 JFAAHM CCN(CC)C(=O)c1cc([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)cnc1N1CCNCC1 ZINC000065025270 569650594 /nfs/dbraw/zinc/65/05/94/569650594.db2.gz VCBZJYBKFIXKAS-UHFFFAOYSA-N -1 3 473.643 2.973 50 0 JFAAHM Cc1ccc(S(=O)(=O)[N-]c2cnc(N3CCNCC3)c(C(=O)N3CCC(C)CC3)c2)c(C)c1 ZINC000065025215 569650636 /nfs/dbraw/zinc/65/06/36/569650636.db2.gz GBPWADULFLSSNR-UHFFFAOYSA-N -1 3 471.627 2.781 50 0 JFAAHM Cc1cc([N-]C(=O)[C@@H](C)N2CCN(S(=O)(=O)c3ccc(Br)cc3Cl)CC2)on1 ZINC000035278861 569679379 /nfs/dbraw/zinc/67/93/79/569679379.db2.gz CDKAHQBDUAUTSX-GFCCVEGCSA-N -1 3 491.795 2.732 50 0 JFAAHM NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)COc3ccccc3)c(C(=O)[O-])c2)CC1 ZINC000035422698 569692802 /nfs/dbraw/zinc/69/28/02/569692802.db2.gz YFTGTFPHELWQJL-UHFFFAOYSA-N -1 3 480.565 2.713 50 0 JFAAHM O=C(CNC(=O)c1c[n-]c2ccccc2c1=O)N1CCC[C@H](c2nc(-c3ccc(F)cc3)no2)C1 ZINC000070007365 569694645 /nfs/dbraw/zinc/69/46/45/569694645.db2.gz CBMCFQGOSOTJMT-INIZCTEOSA-N -1 3 475.480 2.853 50 0 JFAAHM O=C([O-])[C@@H](CC(=O)Nc1cccc(C(F)(F)F)c1)CN1CCN(Cc2ccccn2)CC1 ZINC000071280207 569696110 /nfs/dbraw/zinc/69/61/10/569696110.db2.gz ZHMMAOWGUJRLKY-INIZCTEOSA-N -1 3 450.461 2.948 50 0 JFAAHM COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4ccccc4N4CCN(C)C[C@H]43)C2=O)cc1OC ZINC000035877373 569719878 /nfs/dbraw/zinc/71/98/78/569719878.db2.gz OBSBAIOQIIZYQT-BKMJKUGQSA-N -1 3 478.549 2.528 50 0 JFAAHM CCCCC(=O)N1CCN(c2nc(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)[n-]2)CC1 ZINC000035926552 569729898 /nfs/dbraw/zinc/72/98/98/569729898.db2.gz XTNBCWNZFXVRHO-UHFFFAOYSA-N -1 3 466.630 2.548 50 0 JFAAHM O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)Nc1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000095948522 569731208 /nfs/dbraw/zinc/73/12/08/569731208.db2.gz PEVZVBNMAVNRTL-HDICACEKSA-N -1 3 471.510 2.906 50 0 JFAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O ZINC000097985856 569748471 /nfs/dbraw/zinc/74/84/71/569748471.db2.gz GVIXEJAHTAAYER-IYICPGQYSA-N -1 3 493.632 2.904 50 0 JFAAHM CCOC(=O)c1[n-]n(-c2ccccc2OC)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2 ZINC000100909532 569775101 /nfs/dbraw/zinc/77/51/01/569775101.db2.gz CCFBMADYEMOMBJ-FUHWJXTLSA-N -1 3 472.295 2.755 50 0 JFAAHM Cc1nc(N2CCN(C)CC2)ncc1-c1cc(=O)[n-]c(N2CCC(Cc3ccccc3)CC2)n1 ZINC000039383765 569809637 /nfs/dbraw/zinc/80/96/37/569809637.db2.gz BYCWKRVPZSCYLJ-UHFFFAOYSA-N -1 3 459.598 2.746 50 0 JFAAHM Cc1cc(NC(=O)CN(C)C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2C)no1 ZINC000040013158 569813860 /nfs/dbraw/zinc/81/38/60/569813860.db2.gz HOFLSPMTABVLGE-UHFFFAOYSA-N -1 3 460.487 2.942 50 0 JFAAHM O=C(CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)OCc1nc2scc(-c3ccco3)c2c(=O)[n-]1 ZINC000103437149 569835016 /nfs/dbraw/zinc/83/50/16/569835016.db2.gz JSJANRBRKUPDGC-STQMWFEESA-N -1 3 453.476 2.629 50 0 JFAAHM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3ccccc3N3CCN(Cc4ccc5c(c4)OCO5)C[C@H]32)C1=O ZINC000229889856 570041766 /nfs/dbraw/zinc/04/17/66/570041766.db2.gz NPPONKHEHCSPER-CUNXSJBXSA-N -1 3 490.560 2.526 50 0 JFAAHM COc1c2c(cc3c1[C@H](c1c(=O)[nH]c(=S)n(Cc4ccc(F)cc4)c1[O-])N(C)CC3)OCO2 ZINC000001320195 194084020 /nfs/dbraw/zinc/08/40/20/194084020.db2.gz PBMSVKFKXYPMSE-GOSISDBHSA-N -1 3 471.510 2.740 50 0 biogenic JFAAHM COc1ccc(F)cc1S(=O)(=O)[N-][C@@H]1CCCC[C@H]1NS(=O)(=O)c1cc(F)ccc1OC ZINC000001441017 194121096 /nfs/dbraw/zinc/12/10/96/194121096.db2.gz PXYJJRAKUKAARG-HZPDHXFCSA-N -1 3 490.550 2.550 50 0 JFAAHM COc1ccc(F)cc1S(=O)(=O)[N-][C@H]1CCCC[C@@H]1NS(=O)(=O)c1cc(F)ccc1OC ZINC000001441018 194121117 /nfs/dbraw/zinc/12/11/17/194121117.db2.gz PXYJJRAKUKAARG-HOTGVXAUSA-N -1 3 490.550 2.550 50 0 JFAAHM COc1ccc(OC)c(C(=O)COC(=O)c2cc(S(=O)(=O)NCc3ccccc3)ccc2[O-])c1 ZINC000003303273 194273827 /nfs/dbraw/zinc/27/38/27/194273827.db2.gz ACANXILQYGNCOS-UHFFFAOYSA-N -1 3 485.514 2.928 50 0 JFAAHM COCCn1c(N)c(N(Cc2ccccc2)C(=O)C=Cc2ccc3ccccc3n2)c(=O)[n-]c1=O ZINC000003335740 194287748 /nfs/dbraw/zinc/28/77/48/194287748.db2.gz QAJYFPKEUDHUPT-BUHFOSPRSA-N -1 3 471.517 2.560 50 0 JFAAHM CC(C)[C@H](NC(=O)c1c(F)cccc1F)C(=O)O[C@H](C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000009671733 194875336 /nfs/dbraw/zinc/87/53/36/194875336.db2.gz JGAFTFBAGPWWJU-YJYMSZOUSA-N -1 3 482.505 2.905 50 0 JFAAHM COc1ccc(OCCCN2c3ccc(C)cc3[C@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1 ZINC000009925763 195023737 /nfs/dbraw/zinc/02/37/37/195023737.db2.gz TXEMVFDDGRESST-DEOSSOPVSA-N -1 3 482.562 2.975 50 0 JFAAHM COc1ccc(OCCCN2c3ccc(C)cc3[C@@]3(SC([N-]C(C)=O)=NN3C(C)=O)C2=O)cc1 ZINC000009925762 195023847 /nfs/dbraw/zinc/02/38/47/195023847.db2.gz TXEMVFDDGRESST-XMMPIXPASA-N -1 3 482.562 2.975 50 0 JFAAHM O=C(OCCN1C(=O)c2ccccc2C1=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000009883858 195012378 /nfs/dbraw/zinc/01/23/78/195012378.db2.gz NAPMXYCZODBITD-NRFANRHFSA-N -1 3 496.516 2.555 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2ccc(C)c(Cl)c2)c1[O-] ZINC000020611656 195185532 /nfs/dbraw/zinc/18/55/32/195185532.db2.gz TYJMOHXGNLCVJR-FQEVSTJZSA-N -1 3 452.898 2.918 50 0 biogenic JFAAHM Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[n-]3)CC2)cc1 ZINC000020869104 195235317 /nfs/dbraw/zinc/23/53/17/195235317.db2.gz LKMSXLKNYLBFPF-UHFFFAOYSA-N -1 3 482.541 2.579 50 0 JFAAHM Cc1ccc(OCC(=O)N2CCC[C@@H](c3nc4c(nnn4Cc4ccc(F)cc4)c(=O)[n-]3)C2)cc1 ZINC000020890958 195237209 /nfs/dbraw/zinc/23/72/09/195237209.db2.gz ZTIIDPZPPRZEKH-GOSISDBHSA-N -1 3 476.512 2.795 50 0 JFAAHM Cc1ccc(Cl)cc1N1CCN(CC[N-]S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1 ZINC000020984985 195260488 /nfs/dbraw/zinc/26/04/88/195260488.db2.gz KLCPXQLSYNPCCK-UHFFFAOYSA-N -1 3 494.042 2.561 50 0 JFAAHM O=C(NCCNC(=O)N1CCC(C(=O)Nc2cc(Cl)ccc2[O-])CC1)c1ccccc1F ZINC000058167153 195370236 /nfs/dbraw/zinc/37/02/36/195370236.db2.gz SQRJWWQSUKWKTE-UHFFFAOYSA-N -1 3 462.909 2.975 50 0 JFAAHM O=C(CSc1n[n-]c(-c2cccs2)n1)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1 ZINC000096298700 130053082 /nfs/dbraw/zinc/05/30/82/130053082.db2.gz PEALZWJBUAKYIF-ZSOIEALJSA-N -1 3 475.621 2.770 50 0 JFAAHM CC(=O)Nc1ccc2c(COC(=O)C[N-]S(=O)(=O)/C=C\c3ccc(C)cc3)cc(=O)oc2c1 ZINC000096448520 130081602 /nfs/dbraw/zinc/08/16/02/130081602.db2.gz KZLHJBMMUYOBDB-KTKRTIGZSA-N -1 3 470.503 2.693 50 0 JFAAHM CC(C)[C@H]([N-]S(=O)(=O)/C=C\c1ccccc1)C(=O)OCC(=O)N1c2ccccc2NC(=O)C1(C)C ZINC000096504059 130111780 /nfs/dbraw/zinc/11/17/80/130111780.db2.gz GTDGVTQWDFCRLU-MTVZPNFRSA-N -1 3 499.589 2.908 50 0 JFAAHM CC(=O)Nc1ccc(C)cc1S(=O)(=O)[N-]c1cc(C(=O)NCC(C)C)ccc1N1CCNCC1 ZINC000033034339 519714271 /nfs/dbraw/zinc/71/42/71/519714271.db2.gz ZQJBDBNWMXQOSQ-UHFFFAOYSA-N -1 3 487.626 2.550 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCC[C@@H](C)C3)ccc2N2CCNCC2)cc1 ZINC000033033065 519731940 /nfs/dbraw/zinc/73/19/40/519731940.db2.gz TVFULXQGFLEATF-GOSISDBHSA-N -1 3 499.637 2.728 50 0 JFAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCCCC3)ccc2N2CCNCC2)cc1 ZINC000033033054 519731976 /nfs/dbraw/zinc/73/19/76/519731976.db2.gz AYPROBZXCGCWOF-UHFFFAOYSA-N -1 3 499.637 2.872 50 0 JFAAHM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3ccc4c(c3)OCCO4)cc21 ZINC000033129779 520463355 /nfs/dbraw/zinc/46/33/55/520463355.db2.gz WHYQKRAPWFKKLE-UHFFFAOYSA-N -1 3 471.579 2.979 50 0 JFAAHM CCOC(=O)Cc1csc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccccc2F)n1 ZINC000022699906 520910157 /nfs/dbraw/zinc/91/01/57/520910157.db2.gz BZCGDZDDUDGZMH-SFHVURJKSA-N -1 3 491.566 2.916 50 0 JFAAHM CCOc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCCC3)ccc2N2CCNCC2)cc1 ZINC000033033541 521208401 /nfs/dbraw/zinc/20/84/01/521208401.db2.gz GSUVRLOTEFYZQX-UHFFFAOYSA-N -1 3 458.584 2.532 50 0 JFAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N[C@H](C)CC)ccc2N2CCNCC2)cc1 ZINC000033033996 521217911 /nfs/dbraw/zinc/21/79/11/521217911.db2.gz LPYPBVNLBJBXEB-QGZVFWFLSA-N -1 3 487.626 2.774 50 0 JFAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CCNCC2)cc1 ZINC000033033732 521412249 /nfs/dbraw/zinc/41/22/49/521412249.db2.gz VFTBMELJOCPCQK-NRFANRHFSA-N -1 3 486.638 2.758 50 0 JFAAHM CCCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(CC)CC3)ccc2N2CCNCC2)cc1 ZINC000033033609 521412452 /nfs/dbraw/zinc/41/24/52/521412452.db2.gz SCJSAAIVEAWKQI-UHFFFAOYSA-N -1 3 499.681 2.627 50 0 JFAAHM 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-1 3 496.570 2.626 50 0 JFAAHM COc1ccccc1OCCN1C(=O)[C@]2(SC([N-]C(C)=O)=NN2C(C)=O)c2cc(C)cc(C)c21 ZINC000009925780 195024085 /nfs/dbraw/zinc/02/40/85/195024085.db2.gz WVLKPGOEXUEMID-XMMPIXPASA-N -1 3 482.562 2.893 50 0 JFAAHM CN(C(=O)CSCc1nc(=O)c2c(-c3cccs3)csc2[n-]1)[C@@H]1CCS(=O)(=O)C1 ZINC000012752278 195106752 /nfs/dbraw/zinc/10/67/52/195106752.db2.gz JDWZDRUQMFNYFP-LLVKDONJSA-N -1 3 469.635 2.592 50 0 JFAAHM COc1ccc(S(=O)(=O)N2CCC([N-]S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000012767853 195115266 /nfs/dbraw/zinc/11/52/66/195115266.db2.gz GHOZZEMFIXOLET-UHFFFAOYSA-N -1 3 495.442 2.651 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1ccccc1N(CCOc1ccc(Cl)cc1)C2=O ZINC000012776336 195121137 /nfs/dbraw/zinc/12/11/37/195121137.db2.gz WICXJPUIMZERIK-OAQYLSRUSA-N -1 3 458.927 2.921 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2cc(Cl)ccc2C)c1[O-] ZINC000020611029 195184709 /nfs/dbraw/zinc/18/47/09/195184709.db2.gz ITOLWRUKGSLPKJ-HXUWFJFHSA-N -1 3 452.898 2.918 50 0 biogenic JFAAHM COc1ccc(CCNC(=O)CSc2nc(-c3ccccc3C)nc3cc(=O)[n-]n32)cc1OC ZINC000020987098 195260930 /nfs/dbraw/zinc/26/09/30/195260930.db2.gz ASLNCLMPNFXBKP-UHFFFAOYSA-N -1 3 479.562 2.861 50 0 JFAAHM CC(C)Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCOCC3)ccc2N2CCNCC2)cc1 ZINC000033033443 519443261 /nfs/dbraw/zinc/44/32/61/519443261.db2.gz MESXQZGPECXULP-UHFFFAOYSA-N -1 3 486.638 2.568 50 0 JFAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000033033778 519717159 /nfs/dbraw/zinc/71/71/59/519717159.db2.gz IHTWPLBSZMFYQJ-UHFFFAOYSA-N -1 3 487.445 2.859 50 0 JFAAHM CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1[O-] ZINC000033708746 519825857 /nfs/dbraw/zinc/82/58/57/519825857.db2.gz ZMWKCGVYDMVYTI-HGHGUNKESA-N -1 3 483.583 2.574 50 0 JFAAHM CCOCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2c1[O-] ZINC000006181046 519893394 /nfs/dbraw/zinc/89/33/94/519893394.db2.gz LPQTVUVNDYJSTP-UHFFFAOYSA-N -1 3 457.552 2.900 50 0 JFAAHM CCOC(=O)c1[n-]c(COC(=O)[C@@H]2CC(=O)N(Cc3ccccc3)C2)c(C(=O)OCC)c1C ZINC000004195312 521367816 /nfs/dbraw/zinc/36/78/16/521367816.db2.gz HKMRCMJMNAXBRM-QGZVFWFLSA-N -1 3 456.495 2.768 50 0 JFAAHM CCOc1ccccc1NC(=O)CSc1nnc(Cc2cc(=O)[n-]c(=O)[nH]2)n1-c1cccc(C)c1 ZINC000017316030 521533566 /nfs/dbraw/zinc/53/35/66/521533566.db2.gz JKSCFLZCYDYEJE-UHFFFAOYSA-N -1 3 492.561 2.673 50 0 JFAAHM COCCNC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000033034111 523924664 /nfs/dbraw/zinc/92/46/64/523924664.db2.gz QHDDOISZNFRYPQ-UHFFFAOYSA-N -1 3 474.627 2.571 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1c(=O)[nH]c(=O)n(-c2cccc(C(F)(F)F)c2)c1[O-] ZINC000020519218 525484968 /nfs/dbraw/zinc/48/49/68/525484968.db2.gz DSZYIZIGSGRXKK-IBGZPJMESA-N -1 3 472.423 2.975 50 0 JFAAHM Cc1ccc(-n2c(SCC(=O)NCc3nc4ccccc4n3C)nc3c2nc[n-]c3=O)cc1 ZINC000020394328 525900017 /nfs/dbraw/zinc/90/00/17/525900017.db2.gz QFUGATNEFPGNDG-UHFFFAOYSA-N -1 3 459.535 2.712 50 0 JFAAHM COc1cccc(NC(=O)COC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]3CCCO3)c2)c1 ZINC000016043902 526175997 /nfs/dbraw/zinc/17/59/97/526175997.db2.gz BVSBAXIWSBTQIJ-KRWDZBQOSA-N -1 3 482.942 2.601 50 0 JFAAHM O=C([O-])[C@H](CC(=O)Nc1ccc2c(c1)OCO2)CN1CCN(C/C=C/c2ccccc2)CC1 ZINC000072405695 526299379 /nfs/dbraw/zinc/29/93/79/526299379.db2.gz HQQASIWSEZGYPA-WWPOYFSUSA-N -1 3 451.523 2.776 50 0 JFAAHM O=C(COC(=O)C[N-]S(=O)(=O)/C=C\c1ccccc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000033504213 526908669 /nfs/dbraw/zinc/90/86/69/526908669.db2.gz VJZYCTYLSCVDRV-KHPPLWFESA-N -1 3 458.414 2.657 50 0 JFAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1)c1ccc(Cl)cc1Cl ZINC000001839966 553994427 /nfs/dbraw/zinc/99/44/27/553994427.db2.gz LHCWIEYZQSRJAB-IBGZPJMESA-N -1 3 499.232 2.972 50 0 JFAAHM Cc1ccc(C(=O)N[C@@]2(C(F)(F)F)C(=O)Nc3c2c(=O)[n-]c(=O)n3-c2ccc(Cl)cc2)cc1 ZINC000002192821 554088080 /nfs/dbraw/zinc/08/80/80/554088080.db2.gz NYDJQHPVLOCLLU-HXUWFJFHSA-N -1 3 478.814 2.627 50 0 JFAAHM O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)NCc1ccco1 ZINC000002654708 554270373 /nfs/dbraw/zinc/27/03/73/554270373.db2.gz JCXASFLQACWRAV-UHFFFAOYSA-N -1 3 462.911 2.885 50 0 JFAAHM COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccc(F)cc3)c(=O)[n-]2)cc1OC ZINC000002717988 554303093 /nfs/dbraw/zinc/30/30/93/554303093.db2.gz TWOIUYBGFRCVII-UHFFFAOYSA-N -1 3 483.525 2.716 50 0 JFAAHM COc1ccc(CCNC(=O)CSc2nc3c(cnn3-c3ccc(C)cc3)c(=O)[n-]2)cc1OC ZINC000002717930 554303134 /nfs/dbraw/zinc/30/31/34/554303134.db2.gz HPPABFQYXHIRGK-UHFFFAOYSA-N -1 3 479.562 2.885 50 0 JFAAHM COc1cc(C(=O)[N-]c2nnc(S(=O)(=O)N(C)c3ccccc3)s2)cc(OC)c1OC ZINC000008587935 554601998 /nfs/dbraw/zinc/60/19/98/554601998.db2.gz AAEUXXDRCZWRGK-UHFFFAOYSA-N -1 3 464.525 2.641 50 0 JFAAHM Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1 ZINC000008753241 554655088 /nfs/dbraw/zinc/65/50/88/554655088.db2.gz MIBAPTWQRXZWPV-UHFFFAOYSA-N -1 3 498.590 2.811 50 0 JFAAHM CCOC(=O)N[C@@]([N-]c1sc2c(c1C(=O)OCC)CCN(C)C2)(C(=O)OCC)C(F)(F)F ZINC000008854916 554750567 /nfs/dbraw/zinc/75/05/67/554750567.db2.gz UAYSHZWIZGGPHQ-SFHVURJKSA-N -1 3 481.493 2.892 50 0 JFAAHM COC(=O)c1cc(OC)c(OC)cc1NC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000008877494 554772913 /nfs/dbraw/zinc/77/29/13/554772913.db2.gz IQDSHROVVRLPEU-UHFFFAOYSA-N -1 3 459.451 2.957 50 0 biogenic JFAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3nn(C)c(=O)c4ccccc43)cc2)cc1 ZINC000009120745 554914226 /nfs/dbraw/zinc/91/42/26/554914226.db2.gz GZVLMUXQEOAVGV-UHFFFAOYSA-N -1 3 464.503 2.995 50 0 JFAAHM COc1ccc(Cn2nnc3c2nc(C2CCN(S(=O)(=O)c4ccccc4F)CC2)[n-]c3=O)cc1 ZINC000009195589 554968793 /nfs/dbraw/zinc/96/87/93/554968793.db2.gz CQFUMONEAUYXOV-UHFFFAOYSA-N -1 3 498.540 2.691 50 0 JFAAHM O=C(CSc1nc(-c2cc(Br)ccc2[O-])n[nH]1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009235830 555009749 /nfs/dbraw/zinc/00/97/49/555009749.db2.gz NBAJSVBCKVCPLO-UHFFFAOYSA-N -1 3 461.301 2.840 50 0 JFAAHM O=C(CSc1n[nH]c(-c2cc(Br)ccc2[O-])n1)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000009235830 555009753 /nfs/dbraw/zinc/00/97/53/555009753.db2.gz NBAJSVBCKVCPLO-UHFFFAOYSA-N -1 3 461.301 2.840 50 0 JFAAHM COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1c(=O)[nH]c(=O)n(-c2ccc(Br)cc2)c1[O-] ZINC000009332000 555101410 /nfs/dbraw/zinc/10/14/10/555101410.db2.gz AUPRZUALWJYSNS-LJQANCHMSA-N -1 3 483.322 2.719 50 0 biogenic JFAAHM Cc1ccc(NC(=O)CSc2nnc(Cc3cc(=O)[n-]c(=O)[nH]3)n2-c2ccc(Cl)cc2)cc1 ZINC000009382075 555146209 /nfs/dbraw/zinc/14/62/09/555146209.db2.gz AVLYNNYQTHHEQL-UHFFFAOYSA-N -1 3 482.953 2.927 50 0 JFAAHM CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4cccs4)o3)cc2)CC1 ZINC000009412994 555179935 /nfs/dbraw/zinc/17/99/35/555179935.db2.gz RIXVPLTWKUTYCZ-UHFFFAOYSA-N -1 3 491.551 2.513 50 0 JFAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1cccc(Cl)c1)C1CCCCC1 ZINC000009419415 555186290 /nfs/dbraw/zinc/18/62/90/555186290.db2.gz ANSZUVCWFMIKKH-IBGZPJMESA-N -1 3 470.835 2.585 50 0 JFAAHM O=C(N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)[n-]c(=O)n2-c1ccccc1Cl)C1CCCCC1 ZINC000009419925 555186441 /nfs/dbraw/zinc/18/64/41/555186441.db2.gz VWAXESOGXQZDTM-IBGZPJMESA-N -1 3 470.835 2.585 50 0 JFAAHM COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)C(=O)N2[N-]C(=O)c2ccncc2)cc1 ZINC000009428653 555194477 /nfs/dbraw/zinc/19/44/77/555194477.db2.gz HUCCTFODWZYTSO-HXUWFJFHSA-N -1 3 459.462 2.601 50 0 JFAAHM COc1ccccc1-n1c2c(c(=O)[n-]c1=O)[C@@](NC(=O)CCC1CCCCC1)(C(F)(F)F)C(=O)N2 ZINC000009477190 555257898 /nfs/dbraw/zinc/25/78/98/555257898.db2.gz HYHQZSUPIPIQKP-QFIPXVFZSA-N -1 3 494.470 2.721 50 0 JFAAHM COc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccccc2OC)cc1OC ZINC000009490159 555265184 /nfs/dbraw/zinc/26/51/84/555265184.db2.gz FCSTYHQMWLJTMK-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM COc1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccccc2OC)cc1OC ZINC000009490159 555265187 /nfs/dbraw/zinc/26/51/87/555265187.db2.gz FCSTYHQMWLJTMK-UHFFFAOYSA-N -1 3 467.507 2.865 50 0 JFAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@]2(S1)c1ccccc1N(Cc1cc3c(cc1Cl)OCO3)C2=O ZINC000009530778 555325419 /nfs/dbraw/zinc/32/54/19/555325419.db2.gz ANGXVDQJJUNHQZ-NRFANRHFSA-N -1 3 472.910 2.771 50 0 JFAAHM O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000009692507 555419998 /nfs/dbraw/zinc/41/99/98/555419998.db2.gz NNHBUBQTKQYPLB-FQEVSTJZSA-N -1 3 466.588 2.940 50 0 JFAAHM COc1ccccc1-c1nnc([N-]C(=O)c2ccc(S(=O)(=O)N(C)C[C@@H]3CCCO3)cc2)o1 ZINC000009599617 555420156 /nfs/dbraw/zinc/42/01/56/555420156.db2.gz ZHNFHUHIKJQUCH-INIZCTEOSA-N -1 3 472.523 2.797 50 0 JFAAHM COc1ccccc1CNC(=O)[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000009610595 555441374 /nfs/dbraw/zinc/44/13/74/555441374.db2.gz PYBPYHPPGNOFJH-DEOSSOPVSA-N -1 3 479.558 2.916 50 0 JFAAHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1 ZINC000019942693 555561153 /nfs/dbraw/zinc/56/11/53/555561153.db2.gz VNXLFMNWSQCFOU-UHFFFAOYSA-N -1 3 454.961 2.706 50 0 JFAAHM 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