smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000004213327 194384843 /nfs/dbraw/zinc/38/48/43/194384843.db2.gz BYZCJOHDXLROEC-RBWIMXSLSA-N 0 0 459.514 2.655 10 30 in-man JFEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc(Br)cc1 ZINC000009138500 527339868 /nfs/dbraw/zinc/33/98/68/527339868.db2.gz VNRYNVHXSRHBMC-XDHOZWIPSA-N 0 0 469.317 2.824 10 30 JFEERN COC(OC)C(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C ZINC000004213350 562932750 /nfs/dbraw/zinc/93/27/50/562932750.db2.gz IUIYEHXOIMMQJY-NGXOUOCZSA-N 0 0 496.547 2.993 10 30 in-man JFEERN O=C(COC(=O)Cc1ccccc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000008684388 562952011 /nfs/dbraw/zinc/95/20/11/562952011.db2.gz YNTDYGSOTMZQMN-UHFFFAOYSA-N 0 0 487.578 2.682 10 30 JFEERN O=S(=O)(c1ccc(Cl)c(NC(=S)N/N=C/c2c(F)cccc2F)c1)N1CCOCC1 ZINC000009439749 562956205 /nfs/dbraw/zinc/95/62/05/562956205.db2.gz HQEQKLKTLLHSOM-SSDVNMTOSA-N 0 0 474.942 2.960 10 30 JFEERN Cc1cc(F)ccc1-c1nc(NCCNC(=N)NC#N)nc2c1ccc(=O)n2-c1c(F)cccc1F ZINC000036479183 569776220 /nfs/dbraw/zinc/77/62/20/569776220.db2.gz ZQFBVJBAWLZLOM-UHFFFAOYSA-N 0 0 492.465 2.971 10 30 in-vitro JFEERN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C/c2ccccc2)cc1 ZINC000263628667 570173708 /nfs/dbraw/zinc/17/37/08/570173708.db2.gz CXASDMLFFCUZLF-VLQXBSJCSA-N 0 0 457.538 2.659 10 30 JFEERN CC(=O)OC[C@@]12[C@H](CC[C@@H](OC(C)=O)[C@]13CO3)[C@@](C)([C@@H]1C[C@H]3C=CO[C@H]3O1)[C@H](C)C[C@@H]2OC(C)=O ZINC000004097880 291480028 /nfs/dbraw/zinc/48/00/28/291480028.db2.gz QVORLEZTALRJNW-SHZKAIFQSA-N 0 0 492.565 2.900 10 30 biogenic,in-vitro JFEERN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccco2)cnn1-c1ccccc1 ZINC000102495554 130149654 /nfs/dbraw/zinc/14/96/54/130149654.db2.gz BPTUTJXJZKLVLQ-FEYWKWKCSA-N 0 0 476.533 2.918 10 30 JFEERN CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000004213506 562932731 /nfs/dbraw/zinc/93/27/31/562932731.db2.gz FWFVLWGEFDIZMJ-FOMYWIRZSA-N 0 0 475.626 2.674 10 30 world JFEERN CC(=O)c1cc2c(cc1NC(=O)CSc1nnc3n(N=Cc4cccs4)cnn13)OCO2 ZINC000020310689 518295007 /nfs/dbraw/zinc/29/50/07/518295007.db2.gz UCOAVBAPDUBFSM-IFRROFPPSA-N 0 0 469.508 2.532 10 30 JFEERN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792203 518854547 /nfs/dbraw/zinc/85/45/47/518854547.db2.gz RDGXIXDRBXZDCD-QHCPKHFHSA-N 0 0 494.935 2.734 10 30 JFEERN C=CCn1c(CN(CCOC)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032358 519179273 /nfs/dbraw/zinc/17/92/73/519179273.db2.gz UPLSHZSXTRXLRM-UHFFFAOYSA-N 0 0 450.630 2.774 10 30 JFEERN C=CCn1c2nnc(SCc3cccc(S(=O)(=O)N4CCOCC4)c3)n2c2ccccc2c1=O ZINC000009315157 519273279 /nfs/dbraw/zinc/27/32/79/519273279.db2.gz LCIGVWVDWDCUMY-UHFFFAOYSA-N 0 0 497.602 2.543 10 30 JFEERN C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014741487 519289781 /nfs/dbraw/zinc/28/97/81/519289781.db2.gz DQLOQVFEWYPALO-FQEVSTJZSA-N 0 0 470.017 2.862 10 30 JFEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)c(O)c1 ZINC000009140106 520883025 /nfs/dbraw/zinc/88/30/25/520883025.db2.gz UBXHFXHPGAOFDZ-PXLXIMEGSA-N 0 0 477.543 2.614 10 30 JFEERN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3C)c1C#N ZINC000016680817 525683321 /nfs/dbraw/zinc/68/33/21/525683321.db2.gz LADPRJLKDMIGRW-INIZCTEOSA-N 0 0 491.577 2.781 10 30 JFEERN NS(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 ZINC000009579798 527315583 /nfs/dbraw/zinc/31/55/83/527315583.db2.gz BKVIRSYZDWUULO-QPSGOUHRSA-N 0 0 452.342 2.891 10 30 JFEERN COc1ccc(C=NNc2nnc(SCC(=O)NC3CCCC3)[nH]2)cc1OCn1cccn1 ZINC000020259342 555744761 /nfs/dbraw/zinc/74/47/61/555744761.db2.gz TVDJXHPQYNWQMK-WSDLNYQXSA-N 0 0 470.559 2.643 10 30 JFEERN CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc(Br)ccc2O)c1 ZINC000013638218 562980088 /nfs/dbraw/zinc/98/00/88/562980088.db2.gz IPLPDWPFXQKVBM-VCHYOVAHSA-N 0 0 457.375 2.726 10 30 JFEERN C=CCN1C2=C(C(=O)N(CC(=O)NCc3ccc4c(c3)OCO4)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792204 569660592 /nfs/dbraw/zinc/66/05/92/569660592.db2.gz RDGXIXDRBXZDCD-HSZRJFAPSA-N 0 0 494.935 2.734 10 30 JFEERN CCOCCCn1c(=O)/c(=C/c2ccc(C(=O)OC)cc2)s/c1=C(/C#N)C(=O)c1ccccc1 ZINC000003255397 194253105 /nfs/dbraw/zinc/25/31/05/194253105.db2.gz XCLHSPMYXQMAOX-RKXACLNXSA-N 0 0 476.554 2.509 10 30 JFEERN CNC(=O)[C@@H]1CC(=O)N(NCCc2ccc(OC)c(OC)c2)/C(=N\c2ccc(OC)cc2)S1 ZINC000059085051 195387072 /nfs/dbraw/zinc/38/70/72/195387072.db2.gz PKCVUSXXJJAUDD-FXFSXJFASA-N 0 0 472.567 2.527 10 30 JFEERN C=CCn1c2nnc(S[C@@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2c2ccccc2c1=O ZINC000003516445 519274185 /nfs/dbraw/zinc/27/41/85/519274185.db2.gz JZLNHELXMKTXAP-AWEZNQCLSA-N 0 0 463.519 2.756 10 30 JFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC ZINC000020609384 520500248 /nfs/dbraw/zinc/50/02/48/520500248.db2.gz MHDCRPPPCYERIO-VTOVKPRRSA-N 0 0 473.522 2.889 10 30 JFEERN CC[C@@]1(C2CCN(C(=O)C#Cc3ccccc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012211190 523735572 /nfs/dbraw/zinc/73/55/72/523735572.db2.gz FOAXQKZUIRIYRX-MHZLTWQESA-N 0 0 473.529 2.906 10 30 JFEERN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1OC3(CCCC3)O[C@]12C(=O)CO ZINC000077286939 525356367 /nfs/dbraw/zinc/35/63/67/525356367.db2.gz FLDUYPKFSAAGBK-LFZVSNMSSA-N 0 0 460.542 2.953 10 30 in-vitro JFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NC[C@H]2OCCc3ccccc32)c1=O ZINC000012041511 518944747 /nfs/dbraw/zinc/94/47/47/518944747.db2.gz IVRIFLRZPYFAGP-HSZRJFAPSA-N 0 0 461.518 2.758 10 30 JFEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)CN2C(=O)c3ccccc3C2=O)c([N+](=O)[O-])c1 ZINC000009373263 520798855 /nfs/dbraw/zinc/79/88/55/520798855.db2.gz BWMJUBYJXAMVNK-HYARGMPZSA-N 0 0 473.511 2.709 10 30 JFEERN CN(C(=O)c1ccn(C)n1)[C@@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 ZINC000014999291 523953394 /nfs/dbraw/zinc/95/33/94/523953394.db2.gz XBFRATPYBPBHGO-QHCPKHFHSA-N 0 0 478.593 2.994 10 30 JFEERN N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1 ZINC000020457384 526440784 /nfs/dbraw/zinc/44/07/84/526440784.db2.gz UTTFPMCOBPLWAX-JDZKTDJGSA-N 0 0 451.269 2.956 10 30 JFEERN CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000038611845 563135236 /nfs/dbraw/zinc/13/52/36/563135236.db2.gz RWKMFNKALGKSFN-QWYWQECLSA-N 0 0 480.504 2.739 10 30 JFEERN C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1 ZINC000100107652 569753060 /nfs/dbraw/zinc/75/30/60/569753060.db2.gz IVUKEEFFOOANSU-GLEDVZQVSA-N 0 0 458.565 2.789 10 30 JFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(O)c(OC)c1 ZINC000135927055 569864486 /nfs/dbraw/zinc/86/44/86/569864486.db2.gz JZPWITJZINYWPP-WOVYWWTOSA-N 0 0 459.495 2.586 10 30 JFEERN CC(=O)OC[C@@]12[C@@H](OC(C)=O)C(=O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1 ZINC000004097867 291480024 /nfs/dbraw/zinc/48/00/24/291480024.db2.gz OATKJIMDMRXKBR-ATQQKGJMSA-N 0 0 460.479 2.523 10 30 biogenic,in-vitro JFEERN O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012729528 195098155 /nfs/dbraw/zinc/09/81/55/195098155.db2.gz ZMPPOISQMNBOCP-RWEWTDSWSA-N 0 0 462.531 2.592 10 30 JFEERN C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)c3ccco3)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C ZINC000004222433 518252720 /nfs/dbraw/zinc/25/27/20/518252720.db2.gz SEUDNLBWZKSMGU-GWKZUWMJSA-N 0 0 485.606 2.886 10 30 JFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NC[C@@H]2OCCc3ccccc32)c1=O ZINC000012041507 518944926 /nfs/dbraw/zinc/94/49/26/518944926.db2.gz IVRIFLRZPYFAGP-QHCPKHFHSA-N 0 0 461.518 2.758 10 30 JFEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1 ZINC000009186023 520881289 /nfs/dbraw/zinc/88/12/89/520881289.db2.gz YALGVCZFADZOGT-CJLVFECKSA-N 0 0 461.544 2.908 10 30 JFEERN CS(=O)(=O)c1ccc(OCC2CC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1 ZINC000040974944 525259636 /nfs/dbraw/zinc/25/96/36/525259636.db2.gz IOSCQMWDOQVSFE-UHFFFAOYSA-N 0 0 457.527 2.852 10 30 JFEERN COc1ccc(CCNc2ncc3c(n2)c(=O)c(C#N)c2[nH]c4ccccc4c(=O)n32)cc1OC ZINC000003186805 194236151 /nfs/dbraw/zinc/23/61/51/194236151.db2.gz KRFQUHOHGGNEQZ-UHFFFAOYSA-N 0 0 468.473 2.628 10 30 JFEERN CNC(=O)[C@H]1CC(=O)N(NCCc2ccc(OC)c(OC)c2)/C(=N\c2ccc(OC)cc2)S1 ZINC000059085053 195387255 /nfs/dbraw/zinc/38/72/55/195387255.db2.gz PKCVUSXXJJAUDD-UAPGPWSHSA-N 0 0 472.567 2.527 10 30 JFEERN C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H](N1CCOc3ccc(Cl)cc3C1)C2 ZINC000014741486 519286031 /nfs/dbraw/zinc/28/60/31/519286031.db2.gz DQLOQVFEWYPALO-HXUWFJFHSA-N 0 0 470.017 2.862 10 30 JFEERN Cc1c(C)n(C[C@H]2CCCO2)c(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3C)c1C#N ZINC000016680819 525684051 /nfs/dbraw/zinc/68/40/51/525684051.db2.gz LADPRJLKDMIGRW-MRXNPFEDSA-N 0 0 491.577 2.781 10 30 JFEERN C[C@@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008685552 525883451 /nfs/dbraw/zinc/88/34/51/525883451.db2.gz HVBWWUQWSQXHJO-LZCVXGSNSA-N 0 0 483.493 2.687 10 30 JFEERN COc1cccc(CO[C@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC(=O)N(CC(C)C)C2)c1 ZINC000014755347 526059589 /nfs/dbraw/zinc/05/95/89/526059589.db2.gz CYCJEZXEECGEQR-HSZRJFAPSA-N 0 0 482.577 2.936 10 30 JFEERN N#CC(C#N)=c1s/c(=C/c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000033620338 526429464 /nfs/dbraw/zinc/42/94/64/526429464.db2.gz YQJDDMRSILSUSN-HYARGMPZSA-N 0 0 457.515 2.824 10 30 JFEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc(OC(F)F)cc1 ZINC000009403174 527340081 /nfs/dbraw/zinc/34/00/81/527340081.db2.gz LCXQSFOBWDGIBB-CIAFOILYSA-N 0 0 456.427 2.663 10 30 JFEERN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@H]2N2CCN(c3ccccc3)CC2)C(=O)O1 ZINC000198711281 569873849 /nfs/dbraw/zinc/87/38/49/569873849.db2.gz VSEQIBGPOOTEQT-CVEARBPZSA-N 0 0 463.328 2.734 10 30 JFEERN C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)NCCc2ccc(OC)c(OC)c2)c1=O ZINC000012279404 518945351 /nfs/dbraw/zinc/94/53/51/518945351.db2.gz MXDMKCNAXSROBU-UHFFFAOYSA-N 0 0 479.533 2.704 10 30 JFEERN CCOC(=O)/C(=N/Nc1ccccc1)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1 ZINC000003311627 520395794 /nfs/dbraw/zinc/39/57/94/520395794.db2.gz KEMVLNLWIOECRC-NMWGTECJSA-N 0 0 495.399 2.744 10 30 JFEERN CC[C@]1(C2CCN(C(=O)C#Cc3ccccc3)CC2)NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000012211195 523607015 /nfs/dbraw/zinc/60/70/15/523607015.db2.gz FOAXQKZUIRIYRX-HHHXNRCGSA-N 0 0 473.529 2.906 10 30 JFEERN NS(=O)(=O)c1ccc(NN=C2c3ccccc3N(Cc3ccccc3)C2=O)c([N+](=O)[O-])c1 ZINC000009090275 527315241 /nfs/dbraw/zinc/31/52/41/527315241.db2.gz HZPWUNYNIDUUNY-HIXSDJFHSA-N 0 0 451.464 2.605 10 30 JFEERN CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000061389579 569608974 /nfs/dbraw/zinc/60/89/74/569608974.db2.gz BOBLHFUVNSFZPJ-VPQUHHNCSA-N 0 0 494.531 2.985 10 30 JFEERN COC(=O)c1ccccc1[C@H]1O[C@H](OS(C)(=O)=O)C(F)(F)[C@@H]1OC(=O)c1ccccc1 ZINC000087493303 569718047 /nfs/dbraw/zinc/71/80/47/569718047.db2.gz ZLEQZNIEUCIYQS-GPMSIDNRSA-N 0 0 456.419 2.708 10 30 JFEERN CCOC(=O)COc1ccccc1NC(=O)c1ccc(Cl)c(S(=O)(=O)/N=C/N(C)C)c1 ZINC000048533645 569846280 /nfs/dbraw/zinc/84/62/80/569846280.db2.gz QWLUUFZMVHNEMA-LPYMAVHISA-N 0 0 467.931 2.813 10 30 JFEERN CCCCN(C)c1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccc(Br)cc3c(=O)n21 ZINC000003172098 194234464 /nfs/dbraw/zinc/23/44/64/194234464.db2.gz FALJRKWVZJVPIH-UHFFFAOYSA-N 0 0 453.300 2.955 10 30 JFEERN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000102700000 130246059 /nfs/dbraw/zinc/24/60/59/130246059.db2.gz AIOCNYOQJVVAJT-JUZCTFJNSA-N 0 0 489.933 2.735 10 30 JFEERN C=CCn1c2nnc(S[C@H](C)C(=O)NCc3ccc4c(c3)OCO4)n2c2ccccc2c1=O ZINC000003516446 519273189 /nfs/dbraw/zinc/27/31/89/519273189.db2.gz JZLNHELXMKTXAP-CQSZACIVSA-N 0 0 463.519 2.756 10 30 JFEERN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccco2)cc1 ZINC000102910649 536103094 /nfs/dbraw/zinc/10/30/94/536103094.db2.gz UCOCHGHHXGFOFN-GOBJLOIFSA-N 0 0 467.503 2.547 10 30 JFEERN Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@H](O)c2ccccc2)cc1 ZINC000005315846 554488212 /nfs/dbraw/zinc/48/82/12/554488212.db2.gz OYXJMWLBNKXREV-YHECHFPNSA-N 0 0 493.501 2.968 10 30 JFEERN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000017729828 556265220 /nfs/dbraw/zinc/26/52/20/556265220.db2.gz SJYGYJDAWBKZTL-SPFDFUFQSA-N 0 0 494.939 2.628 10 30 JFEERN COC(=O)c1cc2c([nH]1)C(=O)C=C1N(C(=O)c3cc4cc(OC)c(OC)c(OC)c4[nH]3)C[C@H]3C[C@@]213 ZINC000000597427 562918272 /nfs/dbraw/zinc/91/82/72/562918272.db2.gz VQNATVDKACXKTF-XELLLNAOSA-N 0 0 477.473 2.802 10 30 in-vitro JFEERN NS(=O)(=O)c1ccc(/N=C2/NC(=O)/C(=C/c3cc(O)ccc3Br)S2)cc1 ZINC000017150141 563013566 /nfs/dbraw/zinc/01/35/66/563013566.db2.gz NRZULVDETFUDRS-ZSOIEALJSA-N 0 0 454.327 2.694 10 30 JFEERN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@@H]2N2CCN(c3ccccc3)CC2)C(=O)O1 ZINC000198711324 569873848 /nfs/dbraw/zinc/87/38/48/569873848.db2.gz VSEQIBGPOOTEQT-JKSUJKDBSA-N 0 0 463.328 2.734 10 30 JFEERN C/C(=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc2ccccc2o1 ZINC000034793852 518455679 /nfs/dbraw/zinc/45/56/79/518455679.db2.gz FHAAMWKNSNZVMW-JLPGSUDCSA-N 0 0 457.508 2.833 10 30 JFEERN CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)C[C@@H](C)[C@]2(O)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1 ZINC000033650318 519755549 /nfs/dbraw/zinc/75/55/49/519755549.db2.gz MTXOHECJOIIIJM-PHFLZNSYSA-N 0 0 460.567 2.737 10 30 JFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000020609377 520500111 /nfs/dbraw/zinc/50/01/11/520500111.db2.gz DEHSQVCXKKTBII-FOPRYUNUSA-N 0 0 473.522 2.889 10 30 JFEERN CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020583271 520702463 /nfs/dbraw/zinc/70/24/63/520702463.db2.gz ZSZVGWWPAVGHJP-SANMLTNESA-N 0 0 482.533 2.631 10 30 JFEERN COc1ccc(/C=N/n2cnn3c(SCC(=O)Nc4ccc(C)cc4)nnc23)cc1OC ZINC000020367752 523457521 /nfs/dbraw/zinc/45/75/21/523457521.db2.gz JWBOHFFLKRXNGL-SSDVNMTOSA-N 0 0 451.512 2.864 10 30 JFEERN COc1ccc([C@]2(C)NC(=O)N(N=Cc3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000003308348 525444206 /nfs/dbraw/zinc/44/42/06/525444206.db2.gz RQIGBQMFFMSYBD-RHUWMCOTSA-N 0 0 481.494 2.684 10 30 JFEERN COc1cccc(CO[C@@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)CC(=O)N(CC(C)C)C2)c1 ZINC000014755349 526056419 /nfs/dbraw/zinc/05/64/19/526056419.db2.gz CYCJEZXEECGEQR-QHCPKHFHSA-N 0 0 482.577 2.936 10 30 JFEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccccc1Br ZINC000009140339 527340093 /nfs/dbraw/zinc/34/00/93/527340093.db2.gz IUPJIYXMDYRZLB-XDHOZWIPSA-N 0 0 469.317 2.824 10 30 JFEERN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccco2)cc1 ZINC000102910647 536102767 /nfs/dbraw/zinc/10/27/67/536102767.db2.gz UCOCHGHHXGFOFN-LCPUNJGISA-N 0 0 467.503 2.547 10 30 JFEERN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102437665 536560996 /nfs/dbraw/zinc/56/09/96/536560996.db2.gz PICARNUASGIMEM-QQYUXEJHSA-N 0 0 479.577 2.905 10 30 JFEERN CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000004212692 562932695 /nfs/dbraw/zinc/93/26/95/562932695.db2.gz YXKFATPOEMHNMJ-KJEYTGHBSA-N 0 0 470.484 2.712 10 30 in-man JFEERN N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2cccc([N+](=O)[O-])c2)c(=O)n1-c1ccccc1 ZINC000003173129 194234342 /nfs/dbraw/zinc/23/43/42/194234342.db2.gz AZPAPBIFEJULED-BBMOIHPLSA-N 0 0 484.541 2.676 10 30 JFEERN C=CC[C@H]1CC[C@@H](C(=O)OC)N1C(=O)[C@H](CNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C ZINC000071261318 519121001 /nfs/dbraw/zinc/12/10/01/519121001.db2.gz PMIHOMILNBFLDE-UFYCRDLUSA-N 0 0 489.569 2.915 10 30 JFEERN CCN(CC)c1ccc(C=[NH+][N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c(O)c1 ZINC000009138525 520883479 /nfs/dbraw/zinc/88/34/79/520883479.db2.gz KWWXMEKBGXAMGM-PXLXIMEGSA-N 0 0 477.543 2.614 10 30 JFEERN COc1ccc([C@@]2(C)NC(=O)N(N=Cc3ccc(Sc4nncn4C)c([N+](=O)[O-])c3)C2=O)cc1 ZINC000003308344 525283133 /nfs/dbraw/zinc/28/31/33/525283133.db2.gz RQIGBQMFFMSYBD-HOGCTVLVSA-N 0 0 481.494 2.684 10 30 JFEERN O=C([O-])CO/N=C(\CCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1 ZINC000022054056 527614309 /nfs/dbraw/zinc/61/43/09/527614309.db2.gz VUVDQEDHMFSZPZ-XAYXJRQQSA-N 0 0 468.529 2.840 10 30 in-vitro JFEERN Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3[nH]c2=O)[C@@H](O)c2ccccc2)cc1 ZINC000005315847 554488164 /nfs/dbraw/zinc/48/81/64/554488164.db2.gz OYXJMWLBNKXREV-VHAPMWFVSA-N 0 0 493.501 2.968 10 30 JFEERN C[C@H](O/N=C/c1ccc(OC(F)F)cc1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008685551 562952515 /nfs/dbraw/zinc/95/25/15/562952515.db2.gz HVBWWUQWSQXHJO-BGHCKBSUSA-N 0 0 483.493 2.687 10 30 JFEERN Cc1nn(-c2ccccc2)c(N2CCCC2)c1C=[NH+][N-]c1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000008693906 562954485 /nfs/dbraw/zinc/95/44/85/562954485.db2.gz XXJIVWYQEHPNLP-OEAKJJBVSA-N 0 0 469.527 2.783 10 30 JFEERN C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1ccc(S(N)(=O)=O)cc1 ZINC000100107648 569753094 /nfs/dbraw/zinc/75/30/94/569753094.db2.gz IVUKEEFFOOANSU-NKWDDMGQSA-N 0 0 458.565 2.789 10 30 JFEERN CCCCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@@]12C(=O)NC1=C2C(=O)CCC1 ZINC000020583404 520702887 /nfs/dbraw/zinc/70/28/87/520702887.db2.gz DVRZKCFFTCSVGD-NRFANRHFSA-N 0 0 461.312 2.730 10 30 JFEERN CC[C@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000011788812 523606663 /nfs/dbraw/zinc/60/66/63/523606663.db2.gz UTPKYANOIBEQCR-XMMPIXPASA-N 0 0 488.610 2.585 10 30 JFEERN CC[C@@]1(C2CCN(C(=O)C3=CC(=O)CC(C)(C)O3)CC2)NC(=O)N(CCc2scnc2C)C1=O ZINC000011788811 523735275 /nfs/dbraw/zinc/73/52/75/523735275.db2.gz UTPKYANOIBEQCR-DEOSSOPVSA-N 0 0 488.610 2.585 10 30 JFEERN N#C/C(c1nnc2n1CCCCC2)=c1/s/c(=C\c2ccccc2[N+](=O)[O-])c(=O)n1-c1ccccc1 ZINC000012488548 526428647 /nfs/dbraw/zinc/42/86/47/526428647.db2.gz UKDRWXLTIGOZKE-VEESZLCBSA-N 0 0 484.541 2.676 10 30 JFEERN O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c3ccccc3nc2C(F)(F)F)cc1 ZINC000013982474 526935514 /nfs/dbraw/zinc/93/55/14/526935514.db2.gz PGVYYPZKXKGBLD-JKSUJKDBSA-N 0 0 462.428 2.744 10 30 JFEERN CC1(C)OC(=O)C([C@H]2C(=O)C(Br)=C[C@@H]2N2CCN(c3ccccc3)CC2)C(=O)O1 ZINC000198711311 569873831 /nfs/dbraw/zinc/87/38/31/569873831.db2.gz VSEQIBGPOOTEQT-HOTGVXAUSA-N 0 0 463.328 2.734 10 30 JFEERN Cc1c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccco2)cnn1-c1ccccc1 ZINC000102495560 130149716 /nfs/dbraw/zinc/14/97/16/130149716.db2.gz BPTUTJXJZKLVLQ-UGUGFTGJSA-N 0 0 476.533 2.918 10 30 JFEERN COc1ccc(C=NNc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)[nH]2)c(OC)c1 ZINC000020229007 555719425 /nfs/dbraw/zinc/71/94/25/555719425.db2.gz URNPSFDYGKSYTH-SSDVNMTOSA-N 0 0 470.511 2.770 10 30 JFEERN COc1ccc(C(=O)CSc2nc(N=NCc3cc(OC)c(O)cc3[N+](=O)[O-])n[nH]2)cc1 ZINC000020248070 555742453 /nfs/dbraw/zinc/74/24/53/555742453.db2.gz OBHQZNPSTVSUFA-AWQFTUOYSA-N 0 0 458.456 2.857 10 30 JFEERN CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C ZINC000061389582 569608980 /nfs/dbraw/zinc/60/89/80/569608980.db2.gz BOBLHFUVNSFZPJ-YFQAHFJASA-N 0 0 494.531 2.985 10 30 JFEERN CCNC(=O)C1=C(c2ccc(CN3CCOCC3)cc2)C(=C2C=C(C(C)C)C(=O)CC2=O)ON1 ZINC000109565971 569860560 /nfs/dbraw/zinc/86/05/60/569860560.db2.gz SWDZPNJZKUGIIH-LKUDQCMESA-N 0 0 465.550 2.762 10 30 JFEERN CC1(C)OC(=O)C([C@@H]2C(=O)C(Br)=C[C@H]2N2CCN(c3ccccc3)CC2)C(=O)O1 ZINC000198711295 569873901 /nfs/dbraw/zinc/87/39/01/569873901.db2.gz VSEQIBGPOOTEQT-HZPDHXFCSA-N 0 0 463.328 2.734 10 30 JFEERN N#Cc1ccccc1Cn1c2ccccc2c(=O)n(CCCC(=O)NCc2ccc3c(c2)OCO3)c1=O ZINC000004101158 526738359 /nfs/dbraw/zinc/73/83/59/526738359.db2.gz GIHLRZNLTRSTRG-UHFFFAOYSA-N 0 0 496.523 2.908 10 30 JFEERN COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000102437672 536561362 /nfs/dbraw/zinc/56/13/62/536561362.db2.gz PICARNUASGIMEM-MYXKAAJQSA-N 0 0 479.577 2.905 10 30 JFEERN C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@H]2C(C)(C)[C@]21OC(C)=O ZINC000252505305 560041078 /nfs/dbraw/zinc/04/10/78/560041078.db2.gz KFNWMXLJLRPJCL-GGJRGFDPSA-N 0 0 472.578 2.903 10 30 JFEERN C[C@@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008693938 562954536 /nfs/dbraw/zinc/95/45/36/562954536.db2.gz OEAKITQJTBIPBX-LZCVXGSNSA-N 0 0 483.493 2.687 10 30 JFEERN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1O[C@@H](c3cccnc3)O[C@]12C(=O)CO ZINC000034853504 569667346 /nfs/dbraw/zinc/66/73/46/569667346.db2.gz KXSDCRAUHTYQKT-KMWMYOPHSA-N 0 0 483.536 2.777 10 30 JFEERN COc1ccc(/C=N/n2cnn3c(SCC(=O)Nc4nnc(C(C)C)s4)nnc23)cc1OC ZINC000020550483 523457825 /nfs/dbraw/zinc/45/78/25/523457825.db2.gz FVIIWNCNKUYDPD-DNTJNYDQSA-N 0 0 487.571 2.531 10 30 JFEERN CN(C(=O)c1ccn(C)n1)[C@H](Cc1ccccc1)C1CCN(C(=O)C2=CC(=O)CC(C)(C)O2)CC1 ZINC000014999294 523953124 /nfs/dbraw/zinc/95/31/24/523953124.db2.gz XBFRATPYBPBHGO-HSZRJFAPSA-N 0 0 478.593 2.994 10 30 JFEERN C[C@H](O/N=C/c1ccccc1OC(F)F)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000008693937 562954554 /nfs/dbraw/zinc/95/45/54/562954554.db2.gz OEAKITQJTBIPBX-BGHCKBSUSA-N 0 0 483.493 2.687 10 30 JFEERN COc1ccc(CCNc2ncc3c(n2)c(=O)c(C#N)c2[nH]c4ccc(C)cc4c(=O)n32)cc1OC ZINC000003187263 194236110 /nfs/dbraw/zinc/23/61/10/194236110.db2.gz MNHUVSLFVBCCKF-UHFFFAOYSA-N 0 0 482.500 2.936 10 30 JFEERN C=CCNc1nc2c(s1)C[C@]1(C)CC[C@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]1[C@@H]2C ZINC000003840504 518964480 /nfs/dbraw/zinc/96/44/80/518964480.db2.gz NRHKLRSDQIMMSS-BOJHYSLSSA-N 0 0 476.687 2.879 10 30 biogenic JFEERN C=CCNc1nc2c(s1)C[C@]1(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCOCC3)[C@H](O)[C@H]1[C@@H]2C ZINC000003840503 518964682 /nfs/dbraw/zinc/96/46/82/518964682.db2.gz NRHKLRSDQIMMSS-JCTLWEGCSA-N 0 0 476.687 2.879 10 30 biogenic JFEERN CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC1=C2C(=O)CC(C)(C)C1 ZINC000020583275 520701807 /nfs/dbraw/zinc/70/18/07/520701807.db2.gz ZSZVGWWPAVGHJP-AREMUKBSSA-N 0 0 482.533 2.631 10 30 JFEERN CCCCOC(=O)C1=C(N)Oc2ccc(Br)cc2[C@]12C(=O)NC1=C2C(=O)CCC1 ZINC000020583408 520703004 /nfs/dbraw/zinc/70/30/04/520703004.db2.gz DVRZKCFFTCSVGD-OAQYLSRUSA-N 0 0 461.312 2.730 10 30 JFEERN N#CC1=c2oc(=O)/c(=C\c3ccc(Cl)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1 ZINC000020457382 526439839 /nfs/dbraw/zinc/43/98/39/526439839.db2.gz UTTFPMCOBPLWAX-NDCSFFLDSA-N 0 0 451.269 2.956 10 30 JFEERN Cn1c2nc(N=NC=CCc3ccccc3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000017729826 556265180 /nfs/dbraw/zinc/26/51/80/556265180.db2.gz SJYGYJDAWBKZTL-CUIZUVRWSA-N 0 0 494.939 2.628 10 30 JFEERN C/C=C(\C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]21OC(C)=O ZINC000252505304 560041090 /nfs/dbraw/zinc/04/10/90/560041090.db2.gz KFNWMXLJLRPJCL-FBLCABGZSA-N 0 0 472.578 2.903 10 30 JFEERN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O ZINC000100053199 569752031 /nfs/dbraw/zinc/75/20/31/569752031.db2.gz RVOHFQLIULTWCK-MRKXFKPJSA-N 0 0 487.590 2.800 10 30 JFEERN CCN(CC)S(=O)(=O)c1cc2cccc3c2c(c1)C(=O)N(OS(=O)(=O)c1ccccc1)C3=O ZINC000048524112 569846172 /nfs/dbraw/zinc/84/61/72/569846172.db2.gz FJMMGFSQLDWGAS-UHFFFAOYSA-N 0 0 488.543 2.787 10 30 JFEERN Cc1ccc(NC(=O)C(NN=C2c3ccccc3NC2=O)=C2C(N)=NN(c3ccccc3)C2=O)cc1C ZINC000048552755 569846617 /nfs/dbraw/zinc/84/66/17/569846617.db2.gz LIMDTOOKPWSHBV-WCKUHYBQSA-N 0 0 493.527 2.975 10 30 JFEERN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2C/C=C\c2ccccc2)cc1 ZINC000263628666 570173771 /nfs/dbraw/zinc/17/37/71/570173771.db2.gz CXASDMLFFCUZLF-MVUPHONASA-N 0 0 457.538 2.659 10 30 JFEERN