smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(/C=C2\CCC(/C=C3/N=C(c4cccs4)OC3=O)=C2[NH+]2CCOCC2)cc1 ZINC000003219722 194241904 /nfs/dbraw/zinc/24/19/04/194241904.db2.gz CAFGPEQLFWMGAU-DZNGUTMSSA-N 1 2 489.641 5.245 50 10 JKCALO COc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021916573 195332433 /nfs/dbraw/zinc/33/24/33/195332433.db2.gz XYGUNJSCXQHJDL-DEOSSOPVSA-N 1 2 460.965 5.310 50 10 JKCALO CCCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000009086165 520139050 /nfs/dbraw/zinc/13/90/50/520139050.db2.gz RRFMEYKFLDZRKN-UHFFFAOYSA-N 1 2 481.232 6.459 50 10 JKCALO CCCCCSc1nnc2c(n1)O[C@@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002083706 520273550 /nfs/dbraw/zinc/27/35/50/520273550.db2.gz GZVZKYAMEZKVQF-VWLOTQADSA-N 1 2 477.678 6.950 50 10 JKCALO CN(C)c1ccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000012219157 522169924 /nfs/dbraw/zinc/16/99/24/522169924.db2.gz ZEALNHRAQDNMFO-UHFFFAOYSA-N 1 2 479.053 5.306 50 10 JKCALO CN(C)c1ccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)cc1 ZINC000012219157 522169932 /nfs/dbraw/zinc/16/99/32/522169932.db2.gz ZEALNHRAQDNMFO-UHFFFAOYSA-N 1 2 479.053 5.306 50 10 JKCALO COc1ccc(N2CC[NH+](Cc3c(O)ccc4cc(-c5nc6ccccc6s5)c(=O)oc43)CC2)cc1 ZINC000041585793 524427124 /nfs/dbraw/zinc/42/71/24/524427124.db2.gz SYSLMNHFAXPWDA-UHFFFAOYSA-N 1 2 499.592 5.106 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N[C@H](C)CCc5ccccc5)cc43)CC2)cc1 ZINC000065002051 524438006 /nfs/dbraw/zinc/43/80/06/524438006.db2.gz QWYJPDRYHPOGKC-HSZRJFAPSA-N 1 2 494.639 5.321 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C(C)C)cc5)cc43)CC2)cc1 ZINC000065002021 524438729 /nfs/dbraw/zinc/43/87/29/524438729.db2.gz XAJDUWJGOUTJSX-UHFFFAOYSA-N 1 2 480.612 5.946 50 10 JKCALO COc1cccc(-n2c(C[N@H+](C)Cc3ccccc3O)nnc2SCc2cccc(Cl)c2)c1 ZINC000014992513 525747519 /nfs/dbraw/zinc/74/75/19/525747519.db2.gz MBTZERZPMLEBAC-UHFFFAOYSA-N 1 2 481.021 5.559 50 10 JKCALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccccc3O)nnc2SCc2cccc(Cl)c2)c1 ZINC000014992513 525747532 /nfs/dbraw/zinc/74/75/32/525747532.db2.gz MBTZERZPMLEBAC-UHFFFAOYSA-N 1 2 481.021 5.559 50 10 JKCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789573 554682176 /nfs/dbraw/zinc/68/21/76/554682176.db2.gz KLVGKBLGJRUBIL-AWEZNQCLSA-N 1 2 496.357 5.409 50 10 biogenic JKCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789573 554682178 /nfs/dbraw/zinc/68/21/78/554682178.db2.gz KLVGKBLGJRUBIL-AWEZNQCLSA-N 1 2 496.357 5.409 50 10 biogenic JKCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000008951962 554835057 /nfs/dbraw/zinc/83/50/57/554835057.db2.gz FXAHGALVUUIDKP-KRWDZBQOSA-N 1 2 461.514 5.045 50 10 biogenic JKCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000008951962 554835059 /nfs/dbraw/zinc/83/50/59/554835059.db2.gz FXAHGALVUUIDKP-KRWDZBQOSA-N 1 2 461.514 5.045 50 10 biogenic JKCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000009043311 554869598 /nfs/dbraw/zinc/86/95/98/554869598.db2.gz XSJQHACBDRANOR-PMACEKPBSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000009043311 554869600 /nfs/dbraw/zinc/86/96/00/554869600.db2.gz XSJQHACBDRANOR-PMACEKPBSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043311 554869601 /nfs/dbraw/zinc/86/96/01/554869601.db2.gz XSJQHACBDRANOR-PMACEKPBSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043311 554869604 /nfs/dbraw/zinc/86/96/04/554869604.db2.gz XSJQHACBDRANOR-PMACEKPBSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009288556 555062378 /nfs/dbraw/zinc/06/23/78/555062378.db2.gz YPAYHPXJJRRIFJ-VWLOTQADSA-N 1 2 453.546 5.039 50 10 JKCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000009319517 555093935 /nfs/dbraw/zinc/09/39/35/555093935.db2.gz IUWWTJGSLPGPTR-CQSZACIVSA-N 1 2 451.906 5.300 50 10 biogenic JKCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000009319517 555093938 /nfs/dbraw/zinc/09/39/38/555093938.db2.gz IUWWTJGSLPGPTR-CQSZACIVSA-N 1 2 451.906 5.300 50 10 biogenic JKCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c1O ZINC000022077981 555871955 /nfs/dbraw/zinc/87/19/55/555871955.db2.gz HIRWERIBQUXYIX-XMMPIXPASA-N 1 2 484.936 5.127 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc(Cl)c2)c1O ZINC000022077981 555871958 /nfs/dbraw/zinc/87/19/58/555871958.db2.gz HIRWERIBQUXYIX-XMMPIXPASA-N 1 2 484.936 5.127 50 10 JKCALO Cc1cc(C(=O)CSc2nnc([C@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000023483043 556075091 /nfs/dbraw/zinc/07/50/91/556075091.db2.gz HURRSOPLDDHOFK-IBGZPJMESA-N 1 2 477.609 5.412 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000024102781 556121658 /nfs/dbraw/zinc/12/16/58/556121658.db2.gz KGVORNGMQAKFHL-XMMPIXPASA-N 1 2 479.960 5.852 50 10 JKCALO CC(C)c1ccc2c(c1)[C@H](N1CC[NH+](CCOc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370890 556347051 /nfs/dbraw/zinc/34/70/51/556347051.db2.gz FZQUOGKQOBDCFB-HHHXNRCGSA-N 1 2 494.651 6.533 50 10 JKCALO COc1ccc(N2CCN(c3cc(-c4ccccc4)c4cc5c(cc4[nH+]3)OCCO5)CC2)cc1 ZINC000013129819 556354012 /nfs/dbraw/zinc/35/40/12/556354012.db2.gz ORFAYVVQGIBVHU-UHFFFAOYSA-N 1 2 453.542 5.008 50 10 JKCALO CCc1cc2c(oc(=O)c3cnc4c(sc5nc(C)cc(C)c54)c32)c(C[NH+]2CCC(C)CC2)c1O ZINC000032501415 556436993 /nfs/dbraw/zinc/43/69/93/556436993.db2.gz YXIWZUYAVIEPAI-UHFFFAOYSA-N 1 2 487.625 6.221 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(Cl)cc5)cc43)CC2)cc1 ZINC000035512240 569698424 /nfs/dbraw/zinc/69/84/24/569698424.db2.gz GKJCWLIMJIWJGN-UHFFFAOYSA-N 1 2 472.976 5.476 50 10 JKCALO Cc1c(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc(-c2ccccc2)n1-c1ccccc1F ZINC000035829001 569712776 /nfs/dbraw/zinc/71/27/76/569712776.db2.gz RDOFHKVZUXVFTL-JLHYYAGUSA-N 1 2 479.599 6.063 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347394 569771037 /nfs/dbraw/zinc/77/10/37/569771037.db2.gz NKTSASJPVPZTIB-NRFANRHFSA-N 1 2 461.440 5.125 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347394 569771038 /nfs/dbraw/zinc/77/10/38/569771038.db2.gz NKTSASJPVPZTIB-NRFANRHFSA-N 1 2 461.440 5.125 50 10 JKCALO C[C@H]1CCCCN1c1cc(Nc2ccc([NH+](C)C)cc2)c2c3c1noc3-c1ccccc1C2=O ZINC000003741772 194358911 /nfs/dbraw/zinc/35/89/11/194358911.db2.gz SISOACSTDKPHMR-KRWDZBQOSA-N 1 2 452.558 6.228 50 10 JKCALO CC1CCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000003741815 194359382 /nfs/dbraw/zinc/35/93/82/194359382.db2.gz WVICJFUGUHOLJI-UHFFFAOYSA-N 1 2 452.558 6.085 50 10 JKCALO C[C@@H]1C[C@H](C)CN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741914 194359612 /nfs/dbraw/zinc/35/96/12/194359612.db2.gz BULDNJBCHKDUAD-HDICACEKSA-N 1 2 466.585 6.331 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(C)c3)ccc21 ZINC000020729288 195209285 /nfs/dbraw/zinc/20/92/85/195209285.db2.gz ZLCBJJOFKUCQOW-UHFFFAOYSA-N 1 2 480.722 5.079 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cc(C)ccc3C)ccc21 ZINC000020730785 195209962 /nfs/dbraw/zinc/20/99/62/195209962.db2.gz OKLNKCYGYGURHG-UHFFFAOYSA-N 1 2 494.749 5.387 50 10 JKCALO CCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=O)Nc3ccc(Cl)c(Cl)c3)ccc21 ZINC000020731849 195210949 /nfs/dbraw/zinc/21/09/49/195210949.db2.gz MBJRBMJMAIVFTM-UHFFFAOYSA-N 1 2 491.463 5.132 50 10 JKCALO CCOc1ccc(NC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(OC)cc5)CC4)c3c2)cc1 ZINC000065001960 521117244 /nfs/dbraw/zinc/11/72/44/521117244.db2.gz SWMCYBUSTXDISA-UHFFFAOYSA-N 1 2 482.584 5.221 50 10 JKCALO CCOc1ccc2nc(N3CCC(C(=O)Nc4c5ccccc5[nH+]c5ccccc54)CC3)sc2c1 ZINC000020383417 521301724 /nfs/dbraw/zinc/30/17/24/521301724.db2.gz MXIIQHXGGCPADZ-UHFFFAOYSA-N 1 2 482.609 6.252 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(F)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022785639 521400869 /nfs/dbraw/zinc/40/08/69/521400869.db2.gz MVYHLHIYRBYFKC-RUZDIDTESA-N 1 2 476.548 5.253 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(F)cc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022785639 521400881 /nfs/dbraw/zinc/40/08/81/521400881.db2.gz MVYHLHIYRBYFKC-RUZDIDTESA-N 1 2 476.548 5.253 50 10 JKCALO COc1cc(/C=C/C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc(OC)c1OC ZINC000004757616 521931602 /nfs/dbraw/zinc/93/16/02/521931602.db2.gz CDBPWEABWQUCNZ-RMKNXTFCSA-N 1 2 475.589 5.457 50 10 JKCALO Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3[nH+]c(N4CCC(C)CC4)cc(C)c3c2)cc1 ZINC000033084726 524219739 /nfs/dbraw/zinc/21/97/39/524219739.db2.gz DYIBXBMHPHGWGW-UHFFFAOYSA-N 1 2 452.602 6.439 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)cc5)cc43)CC2)cc1 ZINC000065002065 524438078 /nfs/dbraw/zinc/43/80/78/524438078.db2.gz XXZRXWCJYIBXFS-UHFFFAOYSA-N 1 2 452.558 5.131 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)c(F)c5)cc43)CC2)cc1 ZINC000065002030 524438474 /nfs/dbraw/zinc/43/84/74/524438474.db2.gz TXCYOGVRTLRQIU-UHFFFAOYSA-N 1 2 470.548 5.270 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)c(Cl)c5)cc43)CC2)cc1 ZINC000065001970 524438646 /nfs/dbraw/zinc/43/86/46/524438646.db2.gz QWCCYESTWDZNGM-UHFFFAOYSA-N 1 2 487.003 5.784 50 10 JKCALO Cc1cc(N2CCC(C)CC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12 ZINC000004757656 525053592 /nfs/dbraw/zinc/05/35/92/525053592.db2.gz VNLZYEHBCSNAOL-KPKJPENVSA-N 1 2 471.645 6.856 50 10 JKCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(C(=O)c3cccs3)CC2)c1O ZINC000021741641 525263302 /nfs/dbraw/zinc/26/33/02/525263302.db2.gz ZIADRWXQHXYWBV-UHFFFAOYSA-N 1 2 485.609 5.126 50 10 JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000020463565 527044232 /nfs/dbraw/zinc/04/42/32/527044232.db2.gz WZZUIDKOBHABMF-XQNSMLJCSA-N 1 2 497.542 5.754 50 10 JKCALO O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCCCCC3)c2o1 ZINC000002138047 554062984 /nfs/dbraw/zinc/06/29/84/554062984.db2.gz FWXRVFFMENMJGD-UHFFFAOYSA-N 1 2 496.357 5.411 50 10 biogenic JKCALO COc1ccc(Br)cc1[C@@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000006426547 554535648 /nfs/dbraw/zinc/53/56/48/554535648.db2.gz FIXWEYLSDBHGRU-HXUWFJFHSA-N 1 2 470.754 5.961 50 10 JKCALO CCCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000008741434 554643715 /nfs/dbraw/zinc/64/37/15/554643715.db2.gz OZJAUUPRVXXWKL-UHFFFAOYSA-N 1 2 467.205 6.069 50 10 JKCALO C[C@H]1C[C@H](C)C[NH+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789776 554682543 /nfs/dbraw/zinc/68/25/43/554682543.db2.gz QEPAAFOSILKOCW-GJZGRUSLSA-N 1 2 465.933 5.403 50 10 biogenic JKCALO CCCCCOc1ccc(/C=C2\SC(=S)N(C[NH+]3CCN(c4ccccc4C)CC3)C2=O)cc1 ZINC000009353390 555117894 /nfs/dbraw/zinc/11/78/94/555117894.db2.gz QZAYMZDOKPMJQL-PLRJNAJWSA-N 1 2 495.714 5.545 50 10 JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113158 555650987 /nfs/dbraw/zinc/65/09/87/555650987.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113158 555650988 /nfs/dbraw/zinc/65/09/88/555650988.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000020113158 555650990 /nfs/dbraw/zinc/65/09/90/555650990.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000020113158 555650991 /nfs/dbraw/zinc/65/09/91/555650991.db2.gz XSJQHACBDRANOR-WOJBJXKFSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000011865063 555839574 /nfs/dbraw/zinc/83/95/74/555839574.db2.gz DPBHGVWXZWDYKQ-CQSZACIVSA-N 1 2 496.357 5.266 50 10 biogenic JKCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000011865063 555839579 /nfs/dbraw/zinc/83/95/79/555839579.db2.gz DPBHGVWXZWDYKQ-CQSZACIVSA-N 1 2 496.357 5.266 50 10 biogenic JKCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c1O ZINC000022077980 555871984 /nfs/dbraw/zinc/87/19/84/555871984.db2.gz HIRWERIBQUXYIX-DEOSSOPVSA-N 1 2 484.936 5.127 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc(Cl)c2)c1O ZINC000022077980 555871987 /nfs/dbraw/zinc/87/19/87/555871987.db2.gz HIRWERIBQUXYIX-DEOSSOPVSA-N 1 2 484.936 5.127 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccccc1Cl)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000023224626 556032181 /nfs/dbraw/zinc/03/21/81/556032181.db2.gz FYLSIXQOIAVQKT-XMMPIXPASA-N 1 2 479.960 5.852 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000024102778 556121607 /nfs/dbraw/zinc/12/16/07/556121607.db2.gz KGVORNGMQAKFHL-DEOSSOPVSA-N 1 2 479.960 5.852 50 10 JKCALO COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000013098095 556296509 /nfs/dbraw/zinc/29/65/09/556296509.db2.gz RNDKVHIPVXAVBD-UHFFFAOYSA-N 1 2 467.569 5.129 50 10 JKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794036 556373388 /nfs/dbraw/zinc/37/33/88/556373388.db2.gz IRPQXUKMOKFSQE-UHFFFAOYSA-N 1 2 483.612 5.634 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)cc5C)cc43)CC2)cc1 ZINC000064473396 569617914 /nfs/dbraw/zinc/61/79/14/569617914.db2.gz ILNYWXVTICLFFT-UHFFFAOYSA-N 1 2 466.585 5.439 50 10 JKCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O ZINC000095350619 569722550 /nfs/dbraw/zinc/72/25/50/569722550.db2.gz PXJUZZWVNZYDPJ-UHFFFAOYSA-N 1 2 469.560 5.567 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(OC)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000001448585 194123061 /nfs/dbraw/zinc/12/30/61/194123061.db2.gz SCFGEGUTUOYCPH-RUZDIDTESA-N 1 2 475.541 5.207 50 10 JKCALO C[NH+](C)c1ccc(Nc2cc(N3CCCCCC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003665773 194356555 /nfs/dbraw/zinc/35/65/55/194356555.db2.gz VJGGCRGGAUKESC-UHFFFAOYSA-N 1 2 452.558 6.229 50 10 JKCALO C[C@H]1CCCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741801 194359244 /nfs/dbraw/zinc/35/92/44/194359244.db2.gz ILVWOMPNDQZHSB-KRWDZBQOSA-N 1 2 452.558 6.085 50 10 JKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1cccc(F)c1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000003741858 194359365 /nfs/dbraw/zinc/35/93/65/194359365.db2.gz AFYNLOYZQOVRIK-UHFFFAOYSA-N 1 2 491.526 5.644 50 10 JKCALO C[C@@H]1C[C@@H](C)CN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741912 194359543 /nfs/dbraw/zinc/35/95/43/194359543.db2.gz BULDNJBCHKDUAD-QZTJIDSGSA-N 1 2 466.585 6.331 50 10 JKCALO CCOC(=O)c1c(CSc2ccccc2)oc2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000020814626 195229407 /nfs/dbraw/zinc/22/94/07/195229407.db2.gz MWLUZKNOWKFDBX-UHFFFAOYSA-N 1 2 464.381 5.432 50 10 JKCALO CCOc1ccccc1NC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000065002035 521549898 /nfs/dbraw/zinc/54/98/98/521549898.db2.gz WOWCKEUKGTUCGD-UHFFFAOYSA-N 1 2 482.584 5.221 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(F)cc5C)cc43)CC2)cc1 ZINC000065002054 524437956 /nfs/dbraw/zinc/43/79/56/524437956.db2.gz REDLHWBPEKZJKA-UHFFFAOYSA-N 1 2 470.548 5.270 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NC5CCCCCC5)cc43)CC2)cc1 ZINC000065001935 524438834 /nfs/dbraw/zinc/43/88/34/524438834.db2.gz NTXRPQKMOXGAFA-UHFFFAOYSA-N 1 2 458.606 5.023 50 10 JKCALO O=c1oc2c(ccc(O)c2C[NH+]2CCN(c3ccc(F)cc3)CC2)cc1-c1nc2ccccc2s1 ZINC000041585650 527497570 /nfs/dbraw/zinc/49/75/70/527497570.db2.gz QEAIYQXKINVXHE-UHFFFAOYSA-N 1 2 487.556 5.237 50 10 JKCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000009319520 555093886 /nfs/dbraw/zinc/09/38/86/555093886.db2.gz IUWWTJGSLPGPTR-AWEZNQCLSA-N 1 2 451.906 5.300 50 10 biogenic JKCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000009319520 555093889 /nfs/dbraw/zinc/09/38/89/555093889.db2.gz IUWWTJGSLPGPTR-AWEZNQCLSA-N 1 2 451.906 5.300 50 10 biogenic JKCALO CC[C@H](c1nnc(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000009605617 555432155 /nfs/dbraw/zinc/43/21/55/555432155.db2.gz BWRSLTAQDQAINJ-HSZRJFAPSA-N 1 2 488.661 5.117 50 10 JKCALO Cc1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000013881050 555639644 /nfs/dbraw/zinc/63/96/44/555639644.db2.gz IBNLSFFCZBFPQI-BUVRLJJBSA-N 1 2 488.613 5.144 50 10 JKCALO CC1CC[NH+](Cc2c([O-])c(C[NH+]3CCC(C)CC3)c3oc(-c4ccccc4)cc(=O)c3c2O)CC1 ZINC000020113105 555650784 /nfs/dbraw/zinc/65/07/84/555650784.db2.gz MTUADUGMKAWCMU-UHFFFAOYSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113143 555650966 /nfs/dbraw/zinc/65/09/66/555650966.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000020113143 555650968 /nfs/dbraw/zinc/65/09/68/555650968.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113143 555650971 /nfs/dbraw/zinc/65/09/71/555650971.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113143 555650973 /nfs/dbraw/zinc/65/09/73/555650973.db2.gz QGPIZOQEGOUCIZ-PMACEKPBSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651005 /nfs/dbraw/zinc/65/10/05/555651005.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651007 /nfs/dbraw/zinc/65/10/07/555651007.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651008 /nfs/dbraw/zinc/65/10/08/555651008.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c(O)c3c(=O)cc(-c4ccccc4)oc23)C1 ZINC000020113160 555651009 /nfs/dbraw/zinc/65/10/09/555651009.db2.gz XSJQHACBDRANOR-VQTJNVASSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO CCOc1cccc(C[N@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1O ZINC000015069998 555869789 /nfs/dbraw/zinc/86/97/89/555869789.db2.gz YEVBEBMPSITPMO-UHFFFAOYSA-N 1 2 496.036 5.344 50 10 JKCALO CCOc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)c1O ZINC000015069998 555869791 /nfs/dbraw/zinc/86/97/91/555869791.db2.gz YEVBEBMPSITPMO-UHFFFAOYSA-N 1 2 496.036 5.344 50 10 JKCALO Cc1ccccc1N1CC[NH+](CN2C(=O)/C(=C/c3ccc(C(C)C)cc3)SC2=S)CC1 ZINC000015799778 556008034 /nfs/dbraw/zinc/00/80/34/556008034.db2.gz OIELDLGRRAZWSA-KQWNVCNZSA-N 1 2 451.661 5.099 50 10 JKCALO CC(C)c1ccc2c(c1)[C@@H](N1CC[NH+](CCOc3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2 ZINC000019370888 556347079 /nfs/dbraw/zinc/34/70/79/556347079.db2.gz FZQUOGKQOBDCFB-MHZLTWQESA-N 1 2 494.651 6.533 50 10 JKCALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@H+](Cc2ccc(N(C)C)cc2)CC3)cc1 ZINC000034755689 569656039 /nfs/dbraw/zinc/65/60/39/569656039.db2.gz AZKOGBOEHZVNRY-UHFFFAOYSA-N 1 2 493.655 5.838 50 10 JKCALO Cc1ccc(Oc2nc(N(C)Cc3ccccc3)nc3c2C[N@@H+](Cc2ccc(N(C)C)cc2)CC3)cc1 ZINC000034755689 569656040 /nfs/dbraw/zinc/65/60/40/569656040.db2.gz AZKOGBOEHZVNRY-UHFFFAOYSA-N 1 2 493.655 5.838 50 10 JKCALO C[C@@H]1C[N@H+](Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000071766954 569697308 /nfs/dbraw/zinc/69/73/08/569697308.db2.gz BPEHVQPLTYYOFZ-IYBDPMFKSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@@H]1C[N@@H+](Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000071766954 569697309 /nfs/dbraw/zinc/69/73/09/569697309.db2.gz BPEHVQPLTYYOFZ-IYBDPMFKSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)C[N@@H+]1Cc1cc(Cl)c2cccnc2c1O ZINC000071766954 569697310 /nfs/dbraw/zinc/69/73/10/569697310.db2.gz BPEHVQPLTYYOFZ-IYBDPMFKSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@@H]1CN(Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)C[N@H+]1Cc1cc(Cl)c2cccnc2c1O ZINC000071766954 569697311 /nfs/dbraw/zinc/69/73/11/569697311.db2.gz BPEHVQPLTYYOFZ-IYBDPMFKSA-N 1 2 497.426 5.596 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(F)cc5F)cc43)CC2)cc1 ZINC000035512250 569698408 /nfs/dbraw/zinc/69/84/08/569698408.db2.gz MUQMZSIJBJNYGX-UHFFFAOYSA-N 1 2 474.511 5.101 50 10 JKCALO COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3OC)CC2)c1O ZINC000095350616 569722563 /nfs/dbraw/zinc/72/25/63/569722563.db2.gz BBTVPRYWEFKHOF-UHFFFAOYSA-N 1 2 497.595 5.137 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347395 569770990 /nfs/dbraw/zinc/77/09/90/569770990.db2.gz NKTSASJPVPZTIB-OAQYLSRUSA-N 1 2 461.440 5.125 50 10 JKCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCn3cccc3[C@H]2c2ccc(C(F)(F)F)cc2)c1O ZINC000036347395 569770991 /nfs/dbraw/zinc/77/09/91/569770991.db2.gz NKTSASJPVPZTIB-OAQYLSRUSA-N 1 2 461.440 5.125 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000001448591 194123092 /nfs/dbraw/zinc/12/30/92/194123092.db2.gz BYQPNCYULPUMDD-RUZDIDTESA-N 1 2 493.003 5.767 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000001448591 194123094 /nfs/dbraw/zinc/12/30/94/194123094.db2.gz BYQPNCYULPUMDD-RUZDIDTESA-N 1 2 493.003 5.767 50 10 JKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(Br)cc3)cc12 ZINC000003626294 194343119 /nfs/dbraw/zinc/34/31/19/194343119.db2.gz NZFDWXXQWVCPHO-KPKJPENVSA-N 1 2 450.380 5.948 50 10 JKCALO Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12 ZINC000003649872 194349541 /nfs/dbraw/zinc/34/95/41/194349541.db2.gz HIGIHHTYXRDOQO-IZZDOVSWSA-N 1 2 459.590 5.457 50 10 JKCALO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc(F)cc1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000003741859 194359322 /nfs/dbraw/zinc/35/93/22/194359322.db2.gz YFOFQIREEFRTLQ-UHFFFAOYSA-N 1 2 491.526 5.644 50 10 JKCALO C[C@H]1C[C@H](C)CN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741913 194359634 /nfs/dbraw/zinc/35/96/34/194359634.db2.gz BULDNJBCHKDUAD-ROUUACIJSA-N 1 2 466.585 6.331 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3c(C)cccc3C)ccc21 ZINC000020729658 195209658 /nfs/dbraw/zinc/20/96/58/195209658.db2.gz UXBLKORRTUPYOC-UHFFFAOYSA-N 1 2 494.749 5.387 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3CC)ccc21 ZINC000020730807 195209951 /nfs/dbraw/zinc/20/99/51/195209951.db2.gz SPLUXHJEBBLPGR-UHFFFAOYSA-N 1 2 494.749 5.333 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3cccc(CC)c3)ccc21 ZINC000020730794 195209973 /nfs/dbraw/zinc/20/99/73/195209973.db2.gz VIKIWSDIBLRSFN-UHFFFAOYSA-N 1 2 494.749 5.333 50 10 JKCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@H]4c4cccnc4)c3oc2=O)cc1OC ZINC000020762283 195218611 /nfs/dbraw/zinc/21/86/11/195218611.db2.gz PEUFLPNSKMVHRY-QHCPKHFHSA-N 1 2 472.541 5.305 50 10 biogenic JKCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@H]4c4cccnc4)c3oc2=O)cc1OC ZINC000020762283 195218613 /nfs/dbraw/zinc/21/86/13/195218613.db2.gz PEUFLPNSKMVHRY-QHCPKHFHSA-N 1 2 472.541 5.305 50 10 biogenic JKCALO CCCCSc1nnc2c(n1)O[C@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002916668 520980285 /nfs/dbraw/zinc/98/02/85/520980285.db2.gz QUIKHXBAKFXXNT-XMMPIXPASA-N 1 2 463.651 6.560 50 10 JKCALO CCc1ccc(CNC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(OC)cc5)CC4)c3c2)cc1 ZINC000065002097 523939653 /nfs/dbraw/zinc/93/96/53/523939653.db2.gz AFDYPPNNTJZGRZ-UHFFFAOYSA-N 1 2 480.612 5.062 50 10 JKCALO COc1ccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c(O)c1 ZINC000012243834 524008513 /nfs/dbraw/zinc/00/85/13/524008513.db2.gz XSDSFSPRDVSGPI-UHFFFAOYSA-N 1 2 495.048 5.868 50 10 JKCALO COc1ccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c(O)c1 ZINC000012243834 524008516 /nfs/dbraw/zinc/00/85/16/524008516.db2.gz XSDSFSPRDVSGPI-UHFFFAOYSA-N 1 2 495.048 5.868 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N[C@@H](C)CCc5ccccc5)cc43)CC2)cc1 ZINC000065002049 524438318 /nfs/dbraw/zinc/43/83/18/524438318.db2.gz QWYJPDRYHPOGKC-QHCPKHFHSA-N 1 2 494.639 5.321 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cc(C)cc(C)c5)cc43)CC2)cc1 ZINC000065002012 524438571 /nfs/dbraw/zinc/43/85/71/524438571.db2.gz CDVYQDFTDOGAHZ-UHFFFAOYSA-N 1 2 466.585 5.439 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccccc5Cl)cc43)CC2)cc1 ZINC000065001932 524438813 /nfs/dbraw/zinc/43/88/13/524438813.db2.gz AWAMQLFJTXGAKS-UHFFFAOYSA-N 1 2 472.976 5.476 50 10 JKCALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2cc(Cl)ccc2O)n1C[C@@H]1CCCO1 ZINC000014990610 525187168 /nfs/dbraw/zinc/18/71/68/525187168.db2.gz VCRXNBVCFDCFEJ-NRFANRHFSA-N 1 2 473.042 5.049 50 10 JKCALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2cc(Cl)ccc2O)n1C[C@@H]1CCCO1 ZINC000014990610 525187177 /nfs/dbraw/zinc/18/71/77/525187177.db2.gz VCRXNBVCFDCFEJ-NRFANRHFSA-N 1 2 473.042 5.049 50 10 JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000020461989 527044321 /nfs/dbraw/zinc/04/43/21/527044321.db2.gz VHBMVXQQGFDELM-HAHDFKILSA-N 1 2 498.435 6.042 50 10 JKCALO CCOc1cccc(N2C(=O)C(=Cc3cc(C)n(-c4ccc([NH+](C)C)cc4)c3C)C(=O)NC2=S)c1 ZINC000000859938 553801632 /nfs/dbraw/zinc/80/16/32/553801632.db2.gz QMFUTZQADJFLAD-BUVRLJJBSA-N 1 2 488.613 5.230 50 10 JKCALO CCCCCSc1nnc2c(n1)O[C@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002083705 554029052 /nfs/dbraw/zinc/02/90/52/554029052.db2.gz GZVZKYAMEZKVQF-RUZDIDTESA-N 1 2 477.678 6.950 50 10 JKCALO COc1cc(Cl)c([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000006395430 554533188 /nfs/dbraw/zinc/53/31/88/554533188.db2.gz DLYDEEJRPMOIBZ-NRFANRHFSA-N 1 2 456.329 5.861 50 10 JKCALO COc1cc(Cl)c([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc1OC ZINC000006395450 554533239 /nfs/dbraw/zinc/53/32/39/554533239.db2.gz DLYDEEJRPMOIBZ-OAQYLSRUSA-N 1 2 456.329 5.861 50 10 JKCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788925 554680915 /nfs/dbraw/zinc/68/09/15/554680915.db2.gz YLIOVEBMEADVCA-CQSZACIVSA-N 1 2 451.906 5.157 50 10 biogenic JKCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788925 554680918 /nfs/dbraw/zinc/68/09/18/554680918.db2.gz YLIOVEBMEADVCA-CQSZACIVSA-N 1 2 451.906 5.157 50 10 biogenic JKCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789574 554682127 /nfs/dbraw/zinc/68/21/27/554682127.db2.gz KLVGKBLGJRUBIL-CQSZACIVSA-N 1 2 496.357 5.409 50 10 biogenic JKCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000008789574 554682129 /nfs/dbraw/zinc/68/21/29/554682129.db2.gz KLVGKBLGJRUBIL-CQSZACIVSA-N 1 2 496.357 5.409 50 10 biogenic JKCALO C[C@@H]1C[C@@H](C)C[NH+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789778 554682569 /nfs/dbraw/zinc/68/25/69/554682569.db2.gz QEPAAFOSILKOCW-HUUCEWRRSA-N 1 2 465.933 5.403 50 10 biogenic JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccccc1OCc1ccccc1 ZINC000013536083 555488416 /nfs/dbraw/zinc/48/84/16/555488416.db2.gz DJXYGIAOLSWRLF-LGUFXXKBSA-N 1 2 469.610 5.054 50 10 JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccccc1OCc1ccccc1 ZINC000019842390 555509610 /nfs/dbraw/zinc/50/96/10/555509610.db2.gz DJXYGIAOLSWRLF-XHPQRKPJSA-N 1 2 469.610 5.054 50 10 JKCALO CCCOc1ccccc1/C=C1\SC(=S)N(C[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000015799684 556008115 /nfs/dbraw/zinc/00/81/15/556008115.db2.gz RBUULLDFLZCFTM-JCMHNJIXSA-N 1 2 488.078 5.110 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(F)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000024102784 556121647 /nfs/dbraw/zinc/12/16/47/556121647.db2.gz JSMIYSANCKIMND-DEOSSOPVSA-N 1 2 463.505 5.337 50 10 JKCALO COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@@H]2c2cccs2)c1O ZINC000013061504 556256905 /nfs/dbraw/zinc/25/69/05/556256905.db2.gz HNEZKVXFRRCPBN-XMMPIXPASA-N 1 2 472.610 6.513 50 10 JKCALO COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@@H]2c2cccs2)c1O ZINC000013061504 556256907 /nfs/dbraw/zinc/25/69/07/556256907.db2.gz HNEZKVXFRRCPBN-XMMPIXPASA-N 1 2 472.610 6.513 50 10 JKCALO CCCCCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1OC ZINC000027019217 556269962 /nfs/dbraw/zinc/26/99/62/556269962.db2.gz SCTUAMXWYDJPLW-PLRJNAJWSA-N 1 2 479.646 5.052 50 10 JKCALO COc1ccccc1N1CC[NH+](Cc2c(O)c(C(=O)Nc3ccccc3C)cc3ccccc32)CC1 ZINC000013098145 556296811 /nfs/dbraw/zinc/29/68/11/556296811.db2.gz MRHMZFREKKENSH-UHFFFAOYSA-N 1 2 481.596 5.437 50 10 JKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C)cc1 ZINC000019794047 556373645 /nfs/dbraw/zinc/37/36/45/556373645.db2.gz FMQQKOHXSDWFNX-UHFFFAOYSA-N 1 2 469.585 5.325 50 10 JKCALO COc1ccc(-n2c(CCC(=O)NCCCn3cc[nH+]c3)ccc2-c2ccc(Cl)cc2)cc1 ZINC000034915626 569671884 /nfs/dbraw/zinc/67/18/84/569671884.db2.gz RFZDBQSZCBKCEY-UHFFFAOYSA-N 1 2 462.981 5.142 50 10 JKCALO Cn1[nH+]c(-c2ccccc2)c2c(C(=O)C(F)(F)F)cc(C(=O)C(F)(F)F)c-2c1-c1ccccc1 ZINC000002495434 194161889 /nfs/dbraw/zinc/16/18/89/194161889.db2.gz KIWWUWRUOKDPFI-UHFFFAOYSA-N 1 2 476.376 6.349 50 10 JKCALO C[C@@H]1CCCCN1c1cc(Nc2ccc([NH+](C)C)cc2)c2c3c1noc3-c1ccccc1C2=O ZINC000003741773 194359261 /nfs/dbraw/zinc/35/92/61/194359261.db2.gz SISOACSTDKPHMR-QGZVFWFLSA-N 1 2 452.558 6.228 50 10 JKCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(-c4nc5ccc(C)cc5s4)cc3)CC2)cc1 ZINC000057551883 195350634 /nfs/dbraw/zinc/35/06/34/195350634.db2.gz IRBQOYGYRVCVPU-UHFFFAOYSA-N 1 2 472.614 5.041 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)c(C)c5)cc43)CC2)cc1 ZINC000065001999 524438033 /nfs/dbraw/zinc/43/80/33/524438033.db2.gz BZFPTNFYLKUPJV-UHFFFAOYSA-N 1 2 466.585 5.439 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cccc(Cl)c5C)cc43)CC2)cc1 ZINC000065001967 524438865 /nfs/dbraw/zinc/43/88/65/524438865.db2.gz KKAZLEAKEYJNCE-UHFFFAOYSA-N 1 2 487.003 5.784 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCCC5=CCCCC5)cc43)CC2)cc1 ZINC000065002036 524439096 /nfs/dbraw/zinc/43/90/96/524439096.db2.gz WBEALWFKMYFJBZ-UHFFFAOYSA-N 1 2 470.617 5.190 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cc(C)ccc5OC)cc43)CC2)cc1 ZINC000065002057 524439291 /nfs/dbraw/zinc/43/92/91/524439291.db2.gz OLKVHVMFLNHUEA-UHFFFAOYSA-N 1 2 482.584 5.139 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cccc(C)c5)cc43)CC2)cc1 ZINC000065002067 524439591 /nfs/dbraw/zinc/43/95/91/524439591.db2.gz NUSOFWIUEGUZAQ-UHFFFAOYSA-N 1 2 452.558 5.131 50 10 JKCALO Cc1ccccc1CSc1nnc(C[N@@H+](C)Cc2cc(Cl)ccc2O)n1C[C@H]1CCCO1 ZINC000014990611 525188543 /nfs/dbraw/zinc/18/85/43/525188543.db2.gz VCRXNBVCFDCFEJ-OAQYLSRUSA-N 1 2 473.042 5.049 50 10 JKCALO Cc1ccccc1CSc1nnc(C[N@H+](C)Cc2cc(Cl)ccc2O)n1C[C@H]1CCCO1 ZINC000014990611 525188553 /nfs/dbraw/zinc/18/85/53/525188553.db2.gz VCRXNBVCFDCFEJ-OAQYLSRUSA-N 1 2 473.042 5.049 50 10 JKCALO O=c1oc2c(ccc(O)c2C[NH+]2CCN(c3ccccc3)CC2)cc1-c1nc2ccccc2s1 ZINC000041585205 527498207 /nfs/dbraw/zinc/49/82/07/527498207.db2.gz BSXYWIWEIJMAKN-UHFFFAOYSA-N 1 2 469.566 5.098 50 10 JKCALO CCCC[N@H+](C)Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002135809 554062103 /nfs/dbraw/zinc/06/21/03/554062103.db2.gz HOAADLUXPWZKTQ-UHFFFAOYSA-N 1 2 484.346 5.266 50 10 biogenic JKCALO CCCC[N@@H+](C)Cc1c(O)ccc2c(-c3cc4cc(Br)ccc4oc3=O)cc(=O)oc21 ZINC000002135809 554062104 /nfs/dbraw/zinc/06/21/04/554062104.db2.gz HOAADLUXPWZKTQ-UHFFFAOYSA-N 1 2 484.346 5.266 50 10 biogenic JKCALO COc1ccc(NC(=O)C2=C(C)Nc3[nH+]c4ccccc4n3[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000009288557 555062404 /nfs/dbraw/zinc/06/24/04/555062404.db2.gz YPAYHPXJJRRIFJ-RUZDIDTESA-N 1 2 453.546 5.039 50 10 JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000009300637 555074028 /nfs/dbraw/zinc/07/40/28/555074028.db2.gz QGPIZOQEGOUCIZ-VQTJNVASSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000009300637 555074030 /nfs/dbraw/zinc/07/40/30/555074030.db2.gz QGPIZOQEGOUCIZ-VQTJNVASSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000009300637 555074034 /nfs/dbraw/zinc/07/40/34/555074034.db2.gz QGPIZOQEGOUCIZ-VQTJNVASSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000009300637 555074036 /nfs/dbraw/zinc/07/40/36/555074036.db2.gz QGPIZOQEGOUCIZ-VQTJNVASSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO CC[C@@H](c1nnc(SCC(=O)c2cc(C)n(-c3ccccn3)c2C)n1Cc1ccccc1)[NH+](C)C ZINC000009605613 555432171 /nfs/dbraw/zinc/43/21/71/555432171.db2.gz BWRSLTAQDQAINJ-QHCPKHFHSA-N 1 2 488.661 5.117 50 10 JKCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O ZINC000019849908 555510851 /nfs/dbraw/zinc/51/08/51/555510851.db2.gz WSPTWHGPLHCGCH-LJQANCHMSA-N 1 2 486.753 5.667 50 10 JKCALO CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019898162 555533548 /nfs/dbraw/zinc/53/35/48/555533548.db2.gz VLSGAOYACVQQIC-UHFFFAOYSA-N 1 2 491.451 5.485 50 10 JKCALO CCOC(=O)c1c(CSc2cccs2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019898164 555533595 /nfs/dbraw/zinc/53/35/95/555533595.db2.gz NZDNHRDPEYHJMS-UHFFFAOYSA-N 1 2 483.453 5.239 50 10 JKCALO CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000019907652 555536181 /nfs/dbraw/zinc/53/61/81/555536181.db2.gz KCFYEAOKVJSACF-UHFFFAOYSA-N 1 2 477.424 5.177 50 10 world JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(OCc2ccccc2)cc1 ZINC000013811301 555627879 /nfs/dbraw/zinc/62/78/79/555627879.db2.gz NNFBVPZALIRGAR-LGUFXXKBSA-N 1 2 469.610 5.054 50 10 JKCALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C\c4ccc(C(C)(C)C)cc4)SC3=S)CC2)c1 ZINC000020079746 555628800 /nfs/dbraw/zinc/62/88/00/555628800.db2.gz HCHGBZROIIPHMI-HAVVHWLPSA-N 1 2 465.688 5.273 50 10 JKCALO CCOC(=O)N1CC[NH+]([C@@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000020192084 555693254 /nfs/dbraw/zinc/69/32/54/555693254.db2.gz MWOXSFHZHQQVAF-SANMLTNESA-N 1 2 495.708 5.917 50 10 JKCALO COc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020249060 555743435 /nfs/dbraw/zinc/74/34/35/555743435.db2.gz CKIFAYPZHGFDHT-XMMPIXPASA-N 1 2 460.965 5.310 50 10 JKCALO Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccc3[nH+]c(Nc4cccc(Cl)c4)cc(C)c3c2)cc1 ZINC000020532870 555803947 /nfs/dbraw/zinc/80/39/47/555803947.db2.gz PQJKTLMKYVNJJI-UHFFFAOYSA-N 1 2 480.999 7.600 50 10 JKCALO COc1cc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)ccc1OCc1ccccc1 ZINC000015015206 555855833 /nfs/dbraw/zinc/85/58/33/555855833.db2.gz IXZCXWQDMQLIMY-DIBXZPPDSA-N 1 2 499.636 5.062 50 10 JKCALO CCc1cc2c(C)cc(=O)oc2c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)c1O ZINC000022039150 555865664 /nfs/dbraw/zinc/86/56/64/555865664.db2.gz VKGUIUYKOWBOJR-UHFFFAOYSA-N 1 2 468.597 5.277 50 10 JKCALO CCc1cc2c(C)cc(=O)oc2c(C[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1O ZINC000022039150 555865667 /nfs/dbraw/zinc/86/56/67/555865667.db2.gz VKGUIUYKOWBOJR-UHFFFAOYSA-N 1 2 468.597 5.277 50 10 JKCALO CCc1nc2n(n1)C(=O)C([C@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854982 555962082 /nfs/dbraw/zinc/96/20/82/555962082.db2.gz GCZQPUHYCXXNEL-DEOSSOPVSA-N 1 2 491.661 5.102 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@@H](c1ccc(F)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000024102787 556121620 /nfs/dbraw/zinc/12/16/20/556121620.db2.gz JSMIYSANCKIMND-XMMPIXPASA-N 1 2 463.505 5.337 50 10 JKCALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)n(Cc4ccccc4)c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000034782896 569659315 /nfs/dbraw/zinc/65/93/15/569659315.db2.gz QAXJCJQTWUDTPV-JOCHJYFZSA-N 1 2 497.639 5.409 50 10 JKCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)n(Cc4ccccc4)c4ccc(OC)cc43)C[C@H]2C)cc1 ZINC000034782896 569659317 /nfs/dbraw/zinc/65/93/17/569659317.db2.gz QAXJCJQTWUDTPV-JOCHJYFZSA-N 1 2 497.639 5.409 50 10 JKCALO C[C@@H]1C[N@H+](Cc2cc(Cl)c3cccnc3c2O)[C@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000071766953 569697361 /nfs/dbraw/zinc/69/73/61/569697361.db2.gz BPEHVQPLTYYOFZ-HZPDHXFCSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@@H]1C[N@@H+](Cc2cc(Cl)c3cccnc3c2O)[C@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000071766953 569697362 /nfs/dbraw/zinc/69/73/62/569697362.db2.gz BPEHVQPLTYYOFZ-HZPDHXFCSA-N 1 2 497.426 5.596 50 10 JKCALO CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(C[NH+]3CCCC3)c21 ZINC000096557890 569740870 /nfs/dbraw/zinc/74/08/70/569740870.db2.gz DRUQWYFSQDJBAP-UHFFFAOYSA-N 1 2 457.368 5.180 50 10 JKCALO C[C@H]1C[N@H+](Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000215968686 569877789 /nfs/dbraw/zinc/87/77/89/569877789.db2.gz BPEHVQPLTYYOFZ-HOTGVXAUSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@H]1C[N@@H+](Cc2cc(Cl)c3cccnc3c2O)[C@@H](C)CN1Cc1cc(Cl)c2cccnc2c1O ZINC000215968686 569877790 /nfs/dbraw/zinc/87/77/90/569877790.db2.gz BPEHVQPLTYYOFZ-HOTGVXAUSA-N 1 2 497.426 5.596 50 10 JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c(O)c2c(=O)cc(-c3ccccc3)oc12 ZINC000252182587 570079765 /nfs/dbraw/zinc/07/97/65/570079765.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000252182587 570079766 /nfs/dbraw/zinc/07/97/66/570079766.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000252182587 570079767 /nfs/dbraw/zinc/07/97/67/570079767.db2.gz QGPIZOQEGOUCIZ-WOJBJXKFSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(F)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000001095660 194023060 /nfs/dbraw/zinc/02/30/60/194023060.db2.gz MVYHLHIYRBYFKC-VWLOTQADSA-N 1 2 476.548 5.253 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(F)cc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000001095660 194023063 /nfs/dbraw/zinc/02/30/63/194023063.db2.gz MVYHLHIYRBYFKC-VWLOTQADSA-N 1 2 476.548 5.253 50 10 JKCALO Cc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C)c3)C2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001165570 194057387 /nfs/dbraw/zinc/05/73/87/194057387.db2.gz IBNLSFFCZBFPQI-IWIPYMOSSA-N 1 2 488.613 5.144 50 10 JKCALO C[NH+](C)c1ccc(Nc2cc(N3CCC4(CC3)OCCO4)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741873 194359317 /nfs/dbraw/zinc/35/93/17/194359317.db2.gz AIGYNUHFXWLKSQ-UHFFFAOYSA-N 1 2 496.567 5.192 50 10 JKCALO CCCC[NH+](CCCC)Cc1ccc2c(sc(NC(=O)c3ccccc3)c2C(=O)OCC)c1O ZINC000009943290 195030187 /nfs/dbraw/zinc/03/01/87/195030187.db2.gz CLUZVKBVLKAXRK-UHFFFAOYSA-N 1 2 482.646 6.438 50 10 JKCALO CCOC(=O)c1c(CSc2ccsc2)n(C)c2cc(Br)c(O)c(C[NH+](C)C)c21 ZINC000020813488 195228931 /nfs/dbraw/zinc/22/89/31/195228931.db2.gz LJECYISEUVKVSC-UHFFFAOYSA-N 1 2 483.453 5.239 50 10 JKCALO CCCCC[NH+](CCCCC)c1ccc(C=CC=Cc2cc[n+](CCCCS(=O)(=O)[O-])cc2)cc1 ZINC000004262503 520162656 /nfs/dbraw/zinc/16/26/56/520162656.db2.gz URNCTMHGJQSLOC-UHFFFAOYSA-O 1 2 499.741 6.556 50 10 JKCALO CCOC(=O)c1c(C)n(Cc2ccccc2)c2cc(Br)c(O)c(C[NH+]3CCCCC3)c21 ZINC000020506519 521398848 /nfs/dbraw/zinc/39/88/48/521398848.db2.gz VEAVXUPULGBFCT-UHFFFAOYSA-N 1 2 485.422 5.629 50 10 JKCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1 ZINC000036245368 522913283 /nfs/dbraw/zinc/91/32/83/522913283.db2.gz RCKDNASAROYDBO-HHHXNRCGSA-N 1 2 463.537 6.125 50 10 JKCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCN(c5cccc(Cl)c5)CC4)c3oc2=O)cc1 ZINC000041585337 523077362 /nfs/dbraw/zinc/07/73/62/523077362.db2.gz IJMMECWYWJGQBF-UHFFFAOYSA-N 1 2 490.987 5.458 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N[C@H](C)c5ccccc5)cc43)CC2)cc1 ZINC000065001987 524438099 /nfs/dbraw/zinc/43/80/99/524438099.db2.gz OPKRLNIUBAKYJZ-OAQYLSRUSA-N 1 2 466.585 5.061 50 10 JKCALO FC(F)(F)c1cccc(-c2ccc(-c3[nH+]c4ccc(Cl)cn4c3Nc3ccc(Cl)cc3)o2)c1 ZINC000012428689 527684244 /nfs/dbraw/zinc/68/42/44/527684244.db2.gz OCOHGGDOLDELDF-UHFFFAOYSA-N 1 2 488.296 8.331 50 10 JKCALO C[N@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002128783 554059292 /nfs/dbraw/zinc/05/92/92/554059292.db2.gz LGKZLHOPLAFNRG-UHFFFAOYSA-N 1 2 473.912 5.557 50 10 biogenic JKCALO C[N@@H+](Cc1ccccc1)Cc1c(O)ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002128783 554059295 /nfs/dbraw/zinc/05/92/95/554059295.db2.gz LGKZLHOPLAFNRG-UHFFFAOYSA-N 1 2 473.912 5.557 50 10 biogenic JKCALO COc1ccc(Br)cc1[C@H](Nc1cccc[nH+]1)c1cc(Cl)c2cccnc2c1O ZINC000006426482 554535619 /nfs/dbraw/zinc/53/56/19/554535619.db2.gz FIXWEYLSDBHGRU-FQEVSTJZSA-N 1 2 470.754 5.961 50 10 JKCALO C[C@@H]1C[C@H](C)C[N@@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789775 554682585 /nfs/dbraw/zinc/68/25/85/554682585.db2.gz QEPAAFOSILKOCW-GASCZTMLSA-N 1 2 465.933 5.403 50 10 biogenic JKCALO C[C@@H]1C[C@H](C)C[N@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008789775 554682589 /nfs/dbraw/zinc/68/25/89/554682589.db2.gz QEPAAFOSILKOCW-GASCZTMLSA-N 1 2 465.933 5.403 50 10 biogenic JKCALO COc1ccc(-c2c(C)oc3c(C[NH+]4CCCCC4)c([O-])c(C[NH+]4CCCCC4)c(O)c3c2=O)cc1 ZINC000009012308 554864494 /nfs/dbraw/zinc/86/44/94/554864494.db2.gz CCWYZKOYIDMPNO-UHFFFAOYSA-N 1 2 492.616 5.160 50 10 biogenic JKCALO CC1CC[NH+](Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000009348470 555114724 /nfs/dbraw/zinc/11/47/24/555114724.db2.gz XHNZOGCBHMNNRD-UHFFFAOYSA-N 1 2 496.357 5.266 50 10 biogenic JKCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000009357517 555122407 /nfs/dbraw/zinc/12/24/07/555122407.db2.gz FXAHGALVUUIDKP-QGZVFWFLSA-N 1 2 461.514 5.045 50 10 biogenic JKCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c(-c3cc4cccc(OC)c4oc3=O)cc(=O)oc21 ZINC000009357517 555122411 /nfs/dbraw/zinc/12/24/11/555122411.db2.gz FXAHGALVUUIDKP-QGZVFWFLSA-N 1 2 461.514 5.045 50 10 biogenic JKCALO O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCCCC3)c([O-])c(C[NH+]3CCCCCC3)c(O)c12 ZINC000020113123 555650462 /nfs/dbraw/zinc/65/04/62/555650462.db2.gz JOFIONYCWNNVSV-UHFFFAOYSA-N 1 2 476.617 5.623 50 10 biogenic JKCALO CCc1nc2n(n1)C(=O)C([C@@H](c1ccc(C(C)C)cc1)[NH+]1CCN(c3ccc(OC)cc3)CC1)S2 ZINC000022854984 555962165 /nfs/dbraw/zinc/96/21/65/555962165.db2.gz GCZQPUHYCXXNEL-XMMPIXPASA-N 1 2 491.661 5.102 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccccc1Cl)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000023224625 556032110 /nfs/dbraw/zinc/03/21/10/556032110.db2.gz FYLSIXQOIAVQKT-DEOSSOPVSA-N 1 2 479.960 5.852 50 10 JKCALO Oc1ccccc1CN1CC[N@H+](Cc2ccccc2O)C1c1c2c(ccc1O)oc1c2CCCC1 ZINC000019324814 556341249 /nfs/dbraw/zinc/34/12/49/556341249.db2.gz UJTRVSASVXAHQX-UHFFFAOYSA-N 1 2 470.569 5.445 50 10 JKCALO Oc1ccccc1CN1CC[N@@H+](Cc2ccccc2O)C1c1c2c(ccc1O)oc1c2CCCC1 ZINC000019324814 556341255 /nfs/dbraw/zinc/34/12/55/556341255.db2.gz UJTRVSASVXAHQX-UHFFFAOYSA-N 1 2 470.569 5.445 50 10 JKCALO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(C[NH+]4CCN(Cc5ccccc5)CC4)c32)cc1 ZINC000019794037 556373371 /nfs/dbraw/zinc/37/33/71/556373371.db2.gz OVZVZXPLDGDUBO-UHFFFAOYSA-N 1 2 485.584 5.026 50 10 JKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794038 556373435 /nfs/dbraw/zinc/37/34/35/556373435.db2.gz VCOOZDMTSOKTPS-UHFFFAOYSA-N 1 2 455.558 5.017 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(OC)cc1)[NH+]1CCOCC1)c(O)c1ccccc21 ZINC000001448586 194123088 /nfs/dbraw/zinc/12/30/88/194123088.db2.gz SCFGEGUTUOYCPH-VWLOTQADSA-N 1 2 475.541 5.207 50 10 JKCALO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)/C=C/c3ccc(OCCC(C)C)cc3)cc12 ZINC000003649558 194349438 /nfs/dbraw/zinc/34/94/38/194349438.db2.gz FKNUJAVKNWYYMH-NTEUORMPSA-N 1 2 457.618 6.610 50 10 JKCALO C[C@@H]1CCCN(c2cc(Nc3ccc([NH+](C)C)cc3)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000003741802 194359229 /nfs/dbraw/zinc/35/92/29/194359229.db2.gz ILVWOMPNDQZHSB-QGZVFWFLSA-N 1 2 452.558 6.085 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccc(C)c(C)c3)ccc21 ZINC000020730789 195209993 /nfs/dbraw/zinc/20/99/93/195209993.db2.gz QZSZZWZAPLTXLQ-UHFFFAOYSA-N 1 2 494.749 5.387 50 10 JKCALO Oc1c([C@@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486983 195302772 /nfs/dbraw/zinc/30/27/72/195302772.db2.gz RSNBPTMQOCZYCB-RUZDIDTESA-N 1 2 482.386 6.298 50 10 JKCALO Oc1c([C@H](c2ccc(Cl)cc2)[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Cl)c2cccnc12 ZINC000021486982 195302889 /nfs/dbraw/zinc/30/28/89/195302889.db2.gz RSNBPTMQOCZYCB-VWLOTQADSA-N 1 2 482.386 6.298 50 10 JKCALO COc1ccc(N2CC[NH+]([C@@H](c3nnc(-c4ccc(Cl)cc4)o3)c3ccccc3)CC2)cc1 ZINC000021916576 195332399 /nfs/dbraw/zinc/33/23/99/195332399.db2.gz XYGUNJSCXQHJDL-XMMPIXPASA-N 1 2 460.965 5.310 50 10 JKCALO CCCCSc1nnc2c(n1)O[C@@H](c1ccc([NH+](CCC)CCC)cc1)Nc1ccccc1-2 ZINC000002916669 520980655 /nfs/dbraw/zinc/98/06/55/520980655.db2.gz QUIKHXBAKFXXNT-DEOSSOPVSA-N 1 2 463.651 6.560 50 10 JKCALO CCOC(=O)c1c(C)n(-c2ccc(OC)cc2)c2cc(Br)c(O)c(C[NH+]3CCCC3)c21 ZINC000012413722 521394783 /nfs/dbraw/zinc/39/47/83/521394783.db2.gz NMBRMSKZKYEEQS-UHFFFAOYSA-N 1 2 487.394 5.188 50 10 JKCALO CCc1cccc(NC(=O)c2ccc3cc[nH+]c(N4CCN(c5ccc(OC)cc5)CC4)c3c2)c1 ZINC000065002025 521768794 /nfs/dbraw/zinc/76/87/94/521768794.db2.gz MPZGIIQKBBXPEH-UHFFFAOYSA-N 1 2 466.585 5.385 50 10 JKCALO COc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)ccc1OCc1ccccc1 ZINC000036245366 522952058 /nfs/dbraw/zinc/95/20/58/522952058.db2.gz RCKDNASAROYDBO-MHZLTWQESA-N 1 2 463.537 6.125 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5ccc(C)cc5Cl)cc43)CC2)cc1 ZINC000065001994 524438613 /nfs/dbraw/zinc/43/86/13/524438613.db2.gz LGZKTOOQYCPDIB-UHFFFAOYSA-N 1 2 487.003 5.784 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)N[C@@H](C)c5ccccc5)cc43)CC2)cc1 ZINC000065001984 524439633 /nfs/dbraw/zinc/43/96/33/524439633.db2.gz OPKRLNIUBAKYJZ-NRFANRHFSA-N 1 2 466.585 5.061 50 10 JKCALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c1O ZINC000014885616 525917897 /nfs/dbraw/zinc/91/78/97/525917897.db2.gz COOFTGQNHUFOSP-UHFFFAOYSA-N 1 2 495.048 5.868 50 10 JKCALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3C)n2-c2cccc(Cl)c2)c1O ZINC000014885616 525917904 /nfs/dbraw/zinc/91/79/04/525917904.db2.gz COOFTGQNHUFOSP-UHFFFAOYSA-N 1 2 495.048 5.868 50 10 JKCALO O=C(c1ccc(-n2c(-c3ccccc3)cc3c2CCCCC3)cc1)N1CCN(c2cccc[nH+]2)CC1 ZINC000033031538 526655744 /nfs/dbraw/zinc/65/57/44/526655744.db2.gz WIPDBRMPSOYKPQ-UHFFFAOYSA-N 1 2 476.624 5.771 50 10 JKCALO Clc1ccc(/N=N/c2c(C[NH+]3CCOCC3)c(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000022520906 526940217 /nfs/dbraw/zinc/94/02/17/526940217.db2.gz HVZPYLJNYRFINP-NVQSTNCTSA-N 1 2 456.977 7.250 50 10 JKCALO O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc(O)c(C[NH+]3CCCCCC3)c2o1 ZINC000002135907 554062020 /nfs/dbraw/zinc/06/20/20/554062020.db2.gz IXPSNRWNPVNYOW-UHFFFAOYSA-N 1 2 451.906 5.301 50 10 biogenic JKCALO C[NH+](C)c1ccc(Nc2cc(N3CCC(=O)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000002494280 554227918 /nfs/dbraw/zinc/22/79/18/554227918.db2.gz VEYJHGUYCADDGF-UHFFFAOYSA-N 1 2 452.514 5.018 50 10 JKCALO CCCCn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000009008936 554862982 /nfs/dbraw/zinc/86/29/82/554862982.db2.gz QFLUAXMDPGUTGF-UHFFFAOYSA-N 1 2 453.178 5.679 50 10 JKCALO C[C@@H]1CCC[N@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043306 554869522 /nfs/dbraw/zinc/86/95/22/554869522.db2.gz XSJQHACBDRANOR-UXHICEINSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[N@@H+](Cc2c([O-])c(C[NH+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043306 554869525 /nfs/dbraw/zinc/86/95/25/554869525.db2.gz XSJQHACBDRANOR-UXHICEINSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043306 554869527 /nfs/dbraw/zinc/86/95/27/554869527.db2.gz XSJQHACBDRANOR-UXHICEINSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO C[C@@H]1CCC[NH+](Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c3oc(-c4ccccc4)cc(=O)c3c2O)C1 ZINC000009043306 554869530 /nfs/dbraw/zinc/86/95/30/554869530.db2.gz XSJQHACBDRANOR-UXHICEINSA-N 1 2 476.617 5.335 50 10 biogenic JKCALO CC[N@H+](CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1)c1cccc(C)c1 ZINC000009406134 555166074 /nfs/dbraw/zinc/16/60/74/555166074.db2.gz PQZHKCAJFQCXCJ-UHFFFAOYSA-N 1 2 491.679 6.978 50 10 JKCALO CC[N@@H+](CCCNC(=O)c1ccc(-n2c(-c3ccccc3)cc3c2CCCC3)cc1)c1cccc(C)c1 ZINC000009406134 555166076 /nfs/dbraw/zinc/16/60/76/555166076.db2.gz PQZHKCAJFQCXCJ-UHFFFAOYSA-N 1 2 491.679 6.978 50 10 JKCALO O=C1c2ccccc2-c2onc3c2c1c(NC1CCCCC1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641672 555352448 /nfs/dbraw/zinc/35/24/48/555352448.db2.gz WYANZPLOZDJOOJ-UHFFFAOYSA-N 1 2 479.584 5.505 50 10 JKCALO O=C1c2ccccc2-c2onc3c2c1c(NCc1ccccc1)cc3N1CCN(c2cccc[nH+]2)CC1 ZINC000009641903 555352982 /nfs/dbraw/zinc/35/29/82/555352982.db2.gz OXSNTWWKDSAYFL-UHFFFAOYSA-N 1 2 487.563 5.373 50 10 JKCALO C[C@@H]1CCCC[N@@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113141 555651055 /nfs/dbraw/zinc/65/10/55/555651055.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[N@H+]1Cc1c([O-])c(C[NH+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113141 555651057 /nfs/dbraw/zinc/65/10/57/555651057.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113141 555651058 /nfs/dbraw/zinc/65/10/58/555651058.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO C[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@@H]2C)c2oc(-c3ccccc3)cc(=O)c2c1O ZINC000020113141 555651060 /nfs/dbraw/zinc/65/10/60/555651060.db2.gz QGPIZOQEGOUCIZ-UXHICEINSA-N 1 2 476.617 5.620 50 10 biogenic JKCALO CCOC(=O)N1CC[NH+]([C@H](c2ccc(N(C)C)cc2)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 ZINC000020192088 555693359 /nfs/dbraw/zinc/69/33/59/555693359.db2.gz MWOXSFHZHQQVAF-AREMUKBSSA-N 1 2 495.708 5.917 50 10 JKCALO COc1ccc(N2CC[NH+]([C@H](c3nnc(-c4ccccc4Cl)o3)c3ccccc3)CC2)cc1 ZINC000020249057 555743420 /nfs/dbraw/zinc/74/34/20/555743420.db2.gz CKIFAYPZHGFDHT-DEOSSOPVSA-N 1 2 460.965 5.310 50 10 JKCALO O=C(Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1)N1CCN(c2cccc[nH+]2)CC1 ZINC000022130509 555879826 /nfs/dbraw/zinc/87/98/26/555879826.db2.gz AQIVJAVQNUVQQO-UHFFFAOYSA-N 1 2 484.563 5.839 50 10 JKCALO CCCn1c2ccccc2[nH+]c1CCc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000015870746 556050927 /nfs/dbraw/zinc/05/09/27/556050927.db2.gz WXRGCVZEXKPLRB-UHFFFAOYSA-N 1 2 477.615 5.037 50 10 JKCALO Cc1cc(C(=O)CSc2nnc([C@@H](C)[NH+](C)C)n2-c2ccc(F)cc2)c(C)n1-c1ccccc1 ZINC000023483041 556075084 /nfs/dbraw/zinc/07/50/84/556075084.db2.gz HURRSOPLDDHOFK-LJQANCHMSA-N 1 2 477.609 5.412 50 10 JKCALO COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@@H+]2CCC[C@H]2c2cccs2)c1O ZINC000013061508 556256869 /nfs/dbraw/zinc/25/68/69/556256869.db2.gz HNEZKVXFRRCPBN-DEOSSOPVSA-N 1 2 472.610 6.513 50 10 JKCALO COc1ccc(C)cc1NC(=O)c1cc2ccccc2c(C[N@H+]2CCC[C@H]2c2cccs2)c1O ZINC000013061508 556256872 /nfs/dbraw/zinc/25/68/72/556256872.db2.gz HNEZKVXFRRCPBN-DEOSSOPVSA-N 1 2 472.610 6.513 50 10 JKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccccc1C ZINC000019794043 556373576 /nfs/dbraw/zinc/37/35/76/556373576.db2.gz VNKLUBCUZMTRFX-UHFFFAOYSA-N 1 2 469.585 5.325 50 10 JKCALO CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(O)c(C[NH+]3CCCCC3)c21 ZINC000019830891 556398028 /nfs/dbraw/zinc/39/80/28/556398028.db2.gz HFHPGVWSPQSRDS-UHFFFAOYSA-N 1 2 471.395 5.570 50 10 JKCALO CC[NH+](CC)c1ccc(NN=C2c3ccccc3C=C(C(=O)Nc3ccccc3OC)C2=O)cc1 ZINC000102455628 569813285 /nfs/dbraw/zinc/81/32/85/569813285.db2.gz VVGWYLVRDXEXRQ-NVQSTNCTSA-N 1 2 468.557 7.068 50 10 JKCALO COc1cc([C@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(Br)c1OC ZINC000004164750 194381946 /nfs/dbraw/zinc/38/19/46/194381946.db2.gz YTSQXCDEMAKOKZ-FQEVSTJZSA-N 1 2 466.335 5.317 50 10 JKCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2ccc3cccnc3c2O)cc(Br)c1OC ZINC000004164751 194382067 /nfs/dbraw/zinc/38/20/67/194382067.db2.gz YTSQXCDEMAKOKZ-HXUWFJFHSA-N 1 2 466.335 5.317 50 10 JKCALO CCCCN1CCCc2cc(CN(CC[NH+]3CCOCC3)C(=S)Nc3ccccc3C)ccc21 ZINC000020730811 195209878 /nfs/dbraw/zinc/20/98/78/195209878.db2.gz IEPHXDJQXKJFHL-UHFFFAOYSA-N 1 2 480.722 5.079 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)[NH+]1CCN(C)CC1)c(O)c1ccccc21 ZINC000022785632 521401908 /nfs/dbraw/zinc/40/19/08/521401908.db2.gz BYQPNCYULPUMDD-VWLOTQADSA-N 1 2 493.003 5.767 50 10 JKCALO CCOC(=O)c1c(C)oc2c1c([C@H](c1ccc(Cl)cc1)N1CC[NH+](C)CC1)c(O)c1ccccc21 ZINC000022785632 521401915 /nfs/dbraw/zinc/40/19/15/521401915.db2.gz BYQPNCYULPUMDD-VWLOTQADSA-N 1 2 493.003 5.767 50 10 JKCALO COc1ccc(Nc2c(-c3ccc(-c4cccc(C(F)(F)F)c4)o3)[nH+]c3ccc(Cl)cn32)cc1 ZINC000012370931 524712920 /nfs/dbraw/zinc/71/29/20/524712920.db2.gz GEKFOZHCBJJLQV-UHFFFAOYSA-N 1 2 483.877 7.686 50 10 JKCALO Cc1c(NC(=O)Nc2c3ccccc3[nH+]c3ccccc32)sc2nc3n(c(=O)c12)CC[C@@H](C)CC3 ZINC000020385425 525850901 /nfs/dbraw/zinc/85/09/01/525850901.db2.gz VPUTVXKLYXRMJG-HNNXBMFYSA-N 1 2 483.597 6.084 50 10 JKCALO Cc1c(NC(=O)Nc2c3ccccc3[nH+]c3ccccc32)sc2nc3n(c(=O)c12)CC[C@H](C)CC3 ZINC000020385420 525851550 /nfs/dbraw/zinc/85/15/50/525851550.db2.gz VPUTVXKLYXRMJG-OAHLLOKOSA-N 1 2 483.597 6.084 50 10 JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000020477258 527044618 /nfs/dbraw/zinc/04/46/18/527044618.db2.gz NXAVDHMFIQTZHQ-HAHDFKILSA-N 1 2 498.435 6.042 50 10 JKCALO FC(F)(F)c1cccc(-c2ccc(-c3[nH+]c4ccc(Cl)cn4c3Nc3ccc4c(c3)OCO4)o2)c1 ZINC000012428691 527684183 /nfs/dbraw/zinc/68/41/83/527684183.db2.gz AWKJXINLVADWDI-UHFFFAOYSA-N 1 2 497.860 7.406 50 10 JKCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+](CC(C)C)CC(C)C)c(=O)oc21 ZINC000002130421 554060274 /nfs/dbraw/zinc/06/02/74/554060274.db2.gz GCTYOVSTNFRXKE-UHFFFAOYSA-N 1 2 477.557 5.395 50 10 biogenic JKCALO COc1ccc(N2CC[N@H+](CC(=O)c3c(C)n(Cc4ccccc4)c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000002249763 554114043 /nfs/dbraw/zinc/11/40/43/554114043.db2.gz QAXJCJQTWUDTPV-QFIPXVFZSA-N 1 2 497.639 5.409 50 10 JKCALO COc1ccc(N2CC[N@@H+](CC(=O)c3c(C)n(Cc4ccccc4)c4ccc(OC)cc43)C[C@@H]2C)cc1 ZINC000002249763 554114046 /nfs/dbraw/zinc/11/40/46/554114046.db2.gz QAXJCJQTWUDTPV-QFIPXVFZSA-N 1 2 497.639 5.409 50 10 JKCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788796 554680683 /nfs/dbraw/zinc/68/06/83/554680683.db2.gz DPBHGVWXZWDYKQ-AWEZNQCLSA-N 1 2 496.357 5.266 50 10 biogenic JKCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5cc(Br)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788796 554680685 /nfs/dbraw/zinc/68/06/85/554680685.db2.gz DPBHGVWXZWDYKQ-AWEZNQCLSA-N 1 2 496.357 5.266 50 10 biogenic JKCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788926 554680939 /nfs/dbraw/zinc/68/09/39/554680939.db2.gz YLIOVEBMEADVCA-AWEZNQCLSA-N 1 2 451.906 5.157 50 10 biogenic JKCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)C1 ZINC000008788926 554680941 /nfs/dbraw/zinc/68/09/41/554680941.db2.gz YLIOVEBMEADVCA-AWEZNQCLSA-N 1 2 451.906 5.157 50 10 biogenic JKCALO CC1CC[NH+](Cc2c(O)ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000008789098 554681174 /nfs/dbraw/zinc/68/11/74/554681174.db2.gz KVVZABZALBQVQD-UHFFFAOYSA-N 1 2 451.906 5.157 50 10 biogenic JKCALO COc1ccc(Nc2cc(NCCCn3cc[nH+]c3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000009192747 554966146 /nfs/dbraw/zinc/96/61/46/554966146.db2.gz FQYDCHGBURPTNN-UHFFFAOYSA-N 1 2 465.513 5.490 50 10 JKCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000013370393 555391664 /nfs/dbraw/zinc/39/16/64/555391664.db2.gz XZHSEDBTXHCPFJ-HZHRSRAPSA-N 1 2 498.435 6.042 50 10 JKCALO COc1cc([C@H](Nc2cccc[nH+]2)c2cc(Cl)c3cccnc3c2O)cc(Br)c1O ZINC000019849911 555510933 /nfs/dbraw/zinc/51/09/33/555510933.db2.gz WSPTWHGPLHCGCH-IBGZPJMESA-N 1 2 486.753 5.667 50 10 JKCALO Cc1ccccc1N1CC[NH+](CN2C(=O)/C(=C\c3ccc(C(C)C)cc3)SC2=S)CC1 ZINC000020102388 555634655 /nfs/dbraw/zinc/63/46/55/555634655.db2.gz OIELDLGRRAZWSA-XQNSMLJCSA-N 1 2 451.661 5.099 50 10 JKCALO Oc1ccc2cc(Br)ccc2c1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022037787 555865155 /nfs/dbraw/zinc/86/51/55/555865155.db2.gz FBZLNYGQMGEZJG-UHFFFAOYSA-N 1 2 487.441 6.215 50 10 JKCALO Cc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccccc3)CC2)c1O ZINC000013098096 556296423 /nfs/dbraw/zinc/29/64/23/556296423.db2.gz BNYFSEKLPUDEBO-UHFFFAOYSA-N 1 2 451.570 5.428 50 10 JKCALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)Nc1ccc(C(C)C)cc1 ZINC000019794041 556373399 /nfs/dbraw/zinc/37/33/99/556373399.db2.gz IRPVZWJEPXJARN-UHFFFAOYSA-N 1 2 497.639 6.140 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCc5ccc(Cl)cc5)cc43)CC2)cc1 ZINC000035512242 569698415 /nfs/dbraw/zinc/69/84/15/569698415.db2.gz QLPDDTVWSZQRIU-UHFFFAOYSA-N 1 2 487.003 5.153 50 10 JKCALO COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)Nc5cc(Cl)ccc5C)cc43)CC2)cc1 ZINC000035512246 569698422 /nfs/dbraw/zinc/69/84/22/569698422.db2.gz YOLIAPNIOPPCSJ-UHFFFAOYSA-N 1 2 487.003 5.784 50 10 JKCALO COc1ccccc1NC(=O)c1cc2ccccc2c(C[NH+]2CCN(c3ccc(F)cc3)CC2)c1O ZINC000095949543 569731329 /nfs/dbraw/zinc/73/13/29/569731329.db2.gz WROQXAIVVGDJCH-UHFFFAOYSA-N 1 2 485.559 5.268 50 10 JKCALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1OC ZINC000036585124 569776896 /nfs/dbraw/zinc/77/68/96/569776896.db2.gz PEUFLPNSKMVHRY-HSZRJFAPSA-N 1 2 472.541 5.305 50 10 JKCALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCCC[C@@H]4c4cccnc4)c3oc2=O)cc1OC ZINC000036585124 569776898 /nfs/dbraw/zinc/77/68/98/569776898.db2.gz PEUFLPNSKMVHRY-HSZRJFAPSA-N 1 2 472.541 5.305 50 10 JKCALO Clc1ccc(N=Nc2c(C[NH+]3CCOCC3)c(-c3ccccc3)[nH]c2-c2ccccc2)cc1 ZINC000252609838 570086034 /nfs/dbraw/zinc/08/60/34/570086034.db2.gz HVZPYLJNYRFINP-UHFFFAOYSA-N 1 2 456.977 7.250 50 10 JKCALO