smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCCC[NH2+][C@H]1C=C[C@@H]2[C@H](CC=C[C@H]2c2cc([C@@H]3CC[C@@H]4[C@@H](O)C[C@@H](c5c(CO)c(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596292 291943185 /nfs/dbraw/zinc/94/31/85/291943185.db2.gz QGEHHUIUVXDFTB-AJDUECAISA-N 1 0 727.919 6.404 1 10 biogenic,in-vitro KKCFRO CC1(CCCC[NH+]2CCN(c3ccccn3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755457 561727105 /nfs/dbraw/zinc/72/71/05/561727105.db2.gz URDZNYFRYFASQH-UHFFFAOYSA-N 1 0 537.708 6.183 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc3ccccc32)c1 ZINC000013863517 561735118 /nfs/dbraw/zinc/73/51/18/561735118.db2.gz XUHIHEJRUJFQPX-JEIPZWNWSA-N 1 0 518.021 5.741 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OC[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026385084 561784093 /nfs/dbraw/zinc/78/40/93/561784093.db2.gz XGBKDGIMRVZUCW-JGCGQSQUSA-N 1 0 644.794 6.533 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026384709 561784110 /nfs/dbraw/zinc/78/41/10/561784110.db2.gz JCVVZLKASDJTCK-JGCGQSQUSA-N 1 0 628.795 6.697 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026384705 561784133 /nfs/dbraw/zinc/78/41/33/561784133.db2.gz JCVVZLKASDJTCK-YTTGMZPUSA-N 1 0 628.795 6.697 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)c2ccccc2)Cc2ccccc2)c1 ZINC000026574555 561798833 /nfs/dbraw/zinc/79/88/33/561798833.db2.gz WQKMYKOCGFEROI-XAHDOWKMSA-N 1 0 530.032 5.882 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1 ZINC000026637908 561806044 /nfs/dbraw/zinc/80/60/44/561806044.db2.gz ZEUHFMMYXOUNTP-UHFFFAOYSA-N 1 0 506.027 5.984 1 10 KKCFRO Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(NN=Nc2ccc(C(=O)OCC[NH+]3CCCC3)cc2)cc1 ZINC000027092433 561837453 /nfs/dbraw/zinc/83/74/53/561837453.db2.gz KKKLPJNHWOKOJI-UHFFFAOYSA-N 1 0 684.822 8.583 1 10 KKCFRO CC(C)[NH+]1CCN(c2ccc(OC[C@H]3CC[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000028759636 561957595 /nfs/dbraw/zinc/95/75/95/561957595.db2.gz LXQFDIAFKMEYAB-SQHAQQRYSA-N 1 0 530.500 5.269 1 10 KKCFRO CN(CC[NH+]1CCC(c2c[nH]c3ccccc32)CC1)c1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1 ZINC000045209697 562659211 /nfs/dbraw/zinc/65/92/11/562659211.db2.gz XTYRTCRYHKIEPI-UHFFFAOYSA-N 1 0 518.492 7.334 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049604925 562665067 /nfs/dbraw/zinc/66/50/67/562665067.db2.gz FQSSTXULIKWCJX-UHFFFAOYSA-N 1 0 585.532 5.595 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)c(OC)c1 ZINC000049908037 562693438 /nfs/dbraw/zinc/69/34/38/562693438.db2.gz KEDUGHZOCLJXOR-UHFFFAOYSA-N 1 0 652.636 6.326 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4ccnc5cc(Cl)ccc54)cc3)c2c1 ZINC000064548878 562707921 /nfs/dbraw/zinc/70/79/21/562707921.db2.gz TXWDTHWXEGBENY-UHFFFAOYSA-N 1 0 511.412 8.739 1 10 KKCFRO O=C(c1ccc(-c2cccc(C[NH+]3CCCC3)c2)s1)N1N=C(c2cccnc2)C[C@H]1c1c(O)cccc1F ZINC000071340912 562719847 /nfs/dbraw/zinc/71/98/47/562719847.db2.gz WNJWWZITNLSOTM-VWLOTQADSA-N 1 0 526.637 6.242 1 10 KKCFRO CN(C)c1ccc(C=C2C[N@H+](Cc3ccccc3)CC3C2=NC(=S)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071341930 562720110 /nfs/dbraw/zinc/72/01/10/562720110.db2.gz MKHMAEFYZRYAFF-LRNOEHBCSA-N 1 0 509.723 5.191 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)ccnc3Cl)CC2)cc1 ZINC000082154777 562740368 /nfs/dbraw/zinc/74/03/68/562740368.db2.gz UOVPZXZQCJPQGB-HSZRJFAPSA-N 1 0 536.120 5.435 1 10 KKCFRO NC(=O)c1ccccc1Oc1ccc(/C=C2\SC(=S)N(c3ccc(OCCC[NH+]4CCCCC4)cc3)C2=O)cc1 ZINC000084687755 562749001 /nfs/dbraw/zinc/74/90/01/562749001.db2.gz DNJJPPSWAYHJBQ-HFTWOUSFSA-N 1 0 573.740 6.238 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1 ZINC000084705145 562749898 /nfs/dbraw/zinc/74/98/98/562749898.db2.gz URJDPGIUJCSXNU-DIBXZPPDSA-N 1 0 561.729 6.094 1 10 KKCFRO CC[NH+](CC)C[C@@H]1S[C@H](c2ccccc2O)N(NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)C1=O ZINC000095536635 562753997 /nfs/dbraw/zinc/75/39/97/562753997.db2.gz FUJQYCPJLIJDIC-WHMAPKLYSA-N 1 0 777.539 6.913 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c2c1 ZINC000095611058 562784776 /nfs/dbraw/zinc/78/47/76/562784776.db2.gz QSUNHDMCVQNXNP-QNGWXLTQSA-N 1 0 829.782 8.914 1 10 KKCFRO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)[NH2+][C@@H](C)C5)c4O)c3)CC2)nn1C ZINC000168596631 562851505 /nfs/dbraw/zinc/85/15/05/562851505.db2.gz NHMOUBDVWKKDSJ-FKYXBBJVSA-N 1 0 669.802 5.081 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cc(C)cc(C)c2)ccc1O ZINC000207796686 562876796 /nfs/dbraw/zinc/87/67/96/562876796.db2.gz OSIDADUWAHRIJO-UHFFFAOYSA-N 1 0 538.113 6.888 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)cc2)ccc1O ZINC000207782904 562876803 /nfs/dbraw/zinc/87/68/03/562876803.db2.gz ZZMUKOHGPLYJED-UHFFFAOYSA-N 1 0 544.504 6.924 1 10 KKCFRO COc1cc2c3c(-c4cc(C[NH+](C)C)c(O)c(OC)c4)c4c(c(=O)oc5cc(O)c(OC)cc45)n3ccc2cc1O ZINC000299828820 562884632 /nfs/dbraw/zinc/88/46/32/562884632.db2.gz XCJBKHLGUNZTJB-UHFFFAOYSA-N 1 0 556.571 5.223 1 10 KKCFRO CCN1c2ccc(Br)cc2C(C)(C)/C1=C\C=C\C1=[N+](CC)c2ccc(Br)cc2C1(C)C ZINC000299844634 562889375 /nfs/dbraw/zinc/88/93/75/562889375.db2.gz MEOYANKDOBNWDZ-UHFFFAOYSA-N 1 0 543.367 7.866 1 10 KKCFRO CN1C=CC(=C2c3ccc([nH]3)C(c3cc[n+](C)cc3)=C3C=CC(=N3)C(c3cccc(C(=O)[O-])c3)=C3C=CC(=N3)C(c3cc[n+](C)cc3)=C3C=CC2=N3)C=C1 ZINC000377810347 562896021 /nfs/dbraw/zinc/89/60/21/562896021.db2.gz UGTCVCDPVBHQBO-UHFFFAOYSA-P 1 0 705.822 6.716 1 10 KKCFRO CCN1c2cc(Oc3no[n+]([O-])c3-c3ccccc3)ccc2S/C1=C\C=C\c1sc2ccccc2[n+]1CC ZINC000473105992 562898227 /nfs/dbraw/zinc/89/82/27/562898227.db2.gz WACXURCHOWPOPA-UHFFFAOYSA-N 1 0 541.678 6.776 1 10 KKCFRO CCCN(CCC)c1ccc2c(c1)CC[N@@H+](CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607991 562905465 /nfs/dbraw/zinc/90/54/65/562905465.db2.gz LBEUMXICJZRBGZ-PMERELPUSA-N 1 0 529.725 5.789 1 10 KKCFRO C[NH2+][C@H]1CC[C@H]2[C@H](CC=C[C@@H]2c2cc([C@@H]3CC[C@H]4[C@@H](O)C[C@@H](c5cc(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596324 565155338 /nfs/dbraw/zinc/15/53/38/565155338.db2.gz ZALXKLPVPJRJKS-RJMFKYGGSA-N 1 0 627.802 6.339 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625415 565159037 /nfs/dbraw/zinc/15/90/37/565159037.db2.gz OQTCXYITHDKUEN-KAODMTDESA-N 1 0 669.815 7.102 1 10 biogenic,in-vitro KKCFRO CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592622 291941703 /nfs/dbraw/zinc/94/17/03/291941703.db2.gz ULBRFHHWYKWSCY-HKEBJQNPSA-N 1 0 655.836 5.665 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c([C@H]5C=CC[C@H]6C[C@H]7[NH2+]CCCC7=C[C@H]65)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596317 291964465 /nfs/dbraw/zinc/96/44/65/291964465.db2.gz DDHRUZWQZCJWRV-NEGZKFKFSA-N 1 0 651.824 6.650 1 10 biogenic,in-vitro KKCFRO CC(=O)CCC(=O)Nc1cc(COC(=O)CCC(C)=O)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000003799479 561682515 /nfs/dbraw/zinc/68/25/15/561682515.db2.gz QWQHZBUJBTZMPD-UHFFFAOYSA-N 1 0 511.578 5.852 1 10 KKCFRO CC(C)(C)c1ccc(C2=Cc3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3C3=[NH+]CCCN23)cc1 ZINC000013555260 561718551 /nfs/dbraw/zinc/71/85/51/561718551.db2.gz GQMLRTPTZZNTIB-UHFFFAOYSA-N 1 0 511.713 8.155 1 10 KKCFRO COc1ccc([C@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651975 561723083 /nfs/dbraw/zinc/72/30/83/561723083.db2.gz TVRYKHLITVVFBH-SSEXGKCCSA-N 1 0 516.663 6.039 1 10 KKCFRO NC(=[NH2+])c1ccc2scc([C@H](Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1 ZINC000014950907 561745900 /nfs/dbraw/zinc/74/59/00/561745900.db2.gz HXTWFGLEAQUYRO-VWLOTQADSA-N 1 0 530.657 6.071 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026383885 561783894 /nfs/dbraw/zinc/78/38/94/561783894.db2.gz ASCKRJRRWMTXJM-PMERELPUSA-N 1 0 602.757 6.183 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)cc2)cc1 ZINC000026389351 561785339 /nfs/dbraw/zinc/78/53/39/561785339.db2.gz QWPHHLLRPMQBBN-YTTGMZPUSA-N 1 0 628.795 6.697 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1 ZINC000026579661 561805123 /nfs/dbraw/zinc/80/51/23/561805123.db2.gz HXMIZAHWHGHSRG-UHFFFAOYSA-N 1 0 520.054 6.374 1 10 KKCFRO CC[C@H](C)C(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026836564 561824503 /nfs/dbraw/zinc/82/45/03/561824503.db2.gz PUFSHZFVEKMEBE-KRWDZBQOSA-N 1 0 504.612 5.429 1 10 KKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN[C@@H]4NCCCS4)cc3)c3cccc(C)c3[nH+]c12 ZINC000026846983 561826638 /nfs/dbraw/zinc/82/66/38/561826638.db2.gz NBMAUJCGIDRRQL-GDLZYMKVSA-N 1 0 549.766 5.870 1 10 KKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2[nH+]c2c(C)cccc12 ZINC000026937536 561827637 /nfs/dbraw/zinc/82/76/37/561827637.db2.gz AIGSOZMZCRUELK-UHFFFAOYSA-N 1 0 533.391 5.425 1 10 KKCFRO CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)[NH2+]C2CCCCC2)CC1 ZINC000027426002 561858434 /nfs/dbraw/zinc/85/84/34/561858434.db2.gz HJWVGVATLANLOD-UMSFTDKQSA-N 1 0 545.812 7.366 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(C(F)(F)F)c2)c1O ZINC000028013502 561896780 /nfs/dbraw/zinc/89/67/80/561896780.db2.gz IMDOPTZHIUVHAV-UHFFFAOYSA-N 1 0 515.963 7.103 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cc(OC)ccc2OC)c1O ZINC000028015401 561897302 /nfs/dbraw/zinc/89/73/02/561897302.db2.gz CVEYZHQXENTNCA-UHFFFAOYSA-N 1 0 508.018 6.102 1 10 KKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(I)ccc21 ZINC000029391620 562017522 /nfs/dbraw/zinc/01/75/22/562017522.db2.gz SDCLHDAZMBUXJG-UHFFFAOYSA-N 1 0 519.364 5.116 1 10 KKCFRO O=S(=O)(CCNc1ncnc2ccccc21)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000031440225 562036247 /nfs/dbraw/zinc/03/62/47/562036247.db2.gz ZUPXKQHHMDPXKZ-UHFFFAOYSA-N 1 0 520.618 5.929 1 10 KKCFRO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N3CCCCC3)cc2)cc1 ZINC000034802835 562042230 /nfs/dbraw/zinc/04/22/30/562042230.db2.gz ZZXGVFYSVJWFHP-UHFFFAOYSA-N 1 0 519.818 7.954 1 10 KKCFRO CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)c1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000040864401 562081193 /nfs/dbraw/zinc/08/11/93/562081193.db2.gz DFBYKWKCUIKCPG-UHFFFAOYSA-N 1 0 508.706 6.634 1 10 KKCFRO CCCCCC1(OC(=O)[C@]23O[C@@]2(C/C=C(\C)CCc2cc[nH+]c(N)c2)C(=O)c2ccccc2C3=O)CCCC1 ZINC000085592699 560065644 /nfs/dbraw/zinc/06/56/44/560065644.db2.gz OOHJISKLZZCAOQ-JAZMMLHUSA-N 1 0 530.665 5.956 1 10 biogenic,in-vitro KKCFRO CCCCCc1cc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)ccc1C[NH2+]C ZINC000085569224 560069993 /nfs/dbraw/zinc/06/99/93/560069993.db2.gz SHLDCFDVJJYLQJ-RVDMUPIBSA-N 1 0 527.661 6.776 1 10 biogenic,in-vitro KKCFRO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000048307405 562663101 /nfs/dbraw/zinc/66/31/01/562663101.db2.gz CETBBNAVQKTEDW-UHFFFAOYSA-N 1 0 571.505 5.205 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049605423 562665827 /nfs/dbraw/zinc/66/58/27/562665827.db2.gz ZVQVWVCTKQDIKP-UHFFFAOYSA-N 1 0 585.532 5.595 1 10 KKCFRO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCC[C@@H]4CCC[N@@H+]4C)n3)CC2(C)C)cc1 ZINC000049745968 562674162 /nfs/dbraw/zinc/67/41/62/562674162.db2.gz UFYPMSAITIKVJI-MHZLTWQESA-N 1 0 586.825 6.803 1 10 KKCFRO C[n+]1ccccc1C=Cc1cc2nc1c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000049769931 562677894 /nfs/dbraw/zinc/67/78/94/562677894.db2.gz SEPRJGIGRPSUKG-UHFFFAOYSA-O 1 0 732.911 12.533 1 10 KKCFRO Cn1c2ccccc2c2cc(C[NH+](Cc3ccccn3)Cc3cc4c5ccccc5n(C)c4cc3O)c(O)cc21 ZINC000049803340 562686133 /nfs/dbraw/zinc/68/61/33/562686133.db2.gz ZQJIFJRQGCQLGS-UHFFFAOYSA-N 1 0 526.640 6.985 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(N5CCN(C)CC5)n4)cc3)c2c1 ZINC000049832361 562687203 /nfs/dbraw/zinc/68/72/03/562687203.db2.gz MPISXMUMXVRLDV-UHFFFAOYSA-N 1 0 618.145 7.218 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCC/C=C/c3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049918172 562694552 /nfs/dbraw/zinc/69/45/52/562694552.db2.gz NMWQRTOFKBQXIC-FNORWQNLSA-N 1 0 568.545 7.269 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3cccc(Nc4ccnc5cc(Cl)ccc54)c3)c2c1 ZINC000064548869 562707944 /nfs/dbraw/zinc/70/79/44/562707944.db2.gz GBLQZIPXFKBMNR-UHFFFAOYSA-N 1 0 511.412 8.739 1 10 KKCFRO O=C(c1ccc(-c2cccc(C[NH+]3CCCC3)c2)s1)N1N=C(c2cccnc2)C[C@@H]1c1c(O)cccc1F ZINC000071340913 562719868 /nfs/dbraw/zinc/71/98/68/562719868.db2.gz WNJWWZITNLSOTM-RUZDIDTESA-N 1 0 526.637 6.242 1 10 KKCFRO O=C(c1ccc(-c2cccc(C[NH+]3CCCC3)c2)s1)N1N=C(c2cccnc2)C[C@H]1c1ccccc1O ZINC000071341315 562719911 /nfs/dbraw/zinc/71/99/11/562719911.db2.gz MODIKXRYJSEPRD-SANMLTNESA-N 1 0 508.647 6.103 1 10 KKCFRO CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)[n+]6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000072104597 562720514 /nfs/dbraw/zinc/72/05/14/562720514.db2.gz JNYDCKVFXUZLEV-ZVAGFZNZSA-N 1 0 652.940 9.873 1 10 KKCFRO CC[NH+](CC)C[C@H]1S[C@H](c2ccccc2O)N(NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)C1=O ZINC000095536634 562753998 /nfs/dbraw/zinc/75/39/98/562753998.db2.gz FUJQYCPJLIJDIC-BVGRYSDNSA-N 1 0 777.539 6.913 1 10 KKCFRO C[NH+]1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)c2)CC1 ZINC000095540669 562755901 /nfs/dbraw/zinc/75/59/01/562755901.db2.gz MGMIEHCUSMUFDU-UHFFFAOYSA-N 1 0 811.803 7.062 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)[C@@H](CC(=O)[O-])NC(=O)OC(C)(C)C)c2c1 ZINC000095611059 562784761 /nfs/dbraw/zinc/78/47/61/562784761.db2.gz QSUNHDMCVQNXNP-DIPNUNPCSA-N 1 0 829.782 8.914 1 10 KKCFRO c1ccc(-c2ccc(/N=c3\ccn(CCC[NH+]4CCCCC4)c4cc(-c5cnc6ccccc6c5)ccc43)cc2)cc1 ZINC000096932600 562803432 /nfs/dbraw/zinc/80/34/32/562803432.db2.gz IIVPTCUUPYVZPM-UKRDSVFVSA-N 1 0 548.734 8.632 1 10 KKCFRO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@@H](C)[NH2+][C@@H](C)C5)c(O)c4)c3)CC2)nn1C ZINC000167458092 562850865 /nfs/dbraw/zinc/85/08/65/562850865.db2.gz YMDDNHVKLZLDFS-JFAUGGILSA-N 1 0 669.802 5.081 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCc4ccc(CNC(=O)c5cc(O)c6c(c5)C(=O)c5cccc(O)c5C6=O)cc4)c3[C@@H](C1)C2 ZINC000169306611 562853608 /nfs/dbraw/zinc/85/36/08/562853608.db2.gz BMUWOXBZGNXOSU-RPWUZVMVSA-N 1 0 670.165 7.613 1 10 KKCFRO COc1cc(-c2c3c(c(=O)oc4cc(O)c(OC)cc34)n3ccc4c(cc(OC)c(O)c4C[NH+]4CCCCC4)c23)ccc1O ZINC000299826822 562883954 /nfs/dbraw/zinc/88/39/54/562883954.db2.gz NPHBJRVUEBAFLN-UHFFFAOYSA-N 1 0 596.636 6.148 1 10 KKCFRO CCCCN1c2ccc(Br)cc2S/C1=C\C=C\c1sc2cc(Br)ccc2[n+]1CCCC ZINC000299844645 562889374 /nfs/dbraw/zinc/88/93/74/562889374.db2.gz NQRUMORWPFCBQZ-UHFFFAOYSA-N 1 0 579.447 8.781 1 10 KKCFRO CO[C@H]1C=CO[C@@]2(C)Oc3c(c4c(O)c(C[NH2+]C5CCOCC5)c(c(O)c4c([O-])c3C)NC(=O)/C(C)=C\C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C2=O ZINC000473120278 562899325 /nfs/dbraw/zinc/89/93/25/562899325.db2.gz CLIQHSCSDXIKBL-XNLBHAQUSA-N 1 0 810.938 5.023 1 10 KKCFRO COc1c(O)c(O)c(CO)c([C@@H]2C[C@H](O)[C@H]3CC[C@H](c4ccc(O)c([C@@H]5C=CC[C@H]6C[C@@H]7[NH2+]CC=CC7=C[C@@H]56)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596294 565154608 /nfs/dbraw/zinc/15/46/08/565154608.db2.gz CENAQJAOHVYMHH-FMTZSPLASA-N 1 0 679.834 5.918 1 10 biogenic,in-vitro KKCFRO C[NH2+]CC[C@@H]1CC=C[C@@H](c2cc([C@@H]3CC[C@@H]4[C@@H](O)C[C@@H](c5c(CO)c(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596326 565155446 /nfs/dbraw/zinc/15/54/46/565155446.db2.gz OPPYGVWSKWSUNE-AABLEAANSA-N 1 0 631.790 5.443 1 10 biogenic,in-vitro KKCFRO C[NH2+]C[C@H](C)CCC[C@H](Cc1ccc(O)c(OC)c1)[C@H]1C[C@@H](OC(C)=O)C[C@@H](c2cc(O)c(O)c(OCCc3cccnc3)c2)O1 ZINC000085597249 565157219 /nfs/dbraw/zinc/15/72/19/565157219.db2.gz URBVNMYOGYXHJW-MCUVMVBVSA-N 1 0 636.786 5.865 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CC2(c3ccccc3)CCCC2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625421 565158947 /nfs/dbraw/zinc/15/89/47/565158947.db2.gz DNUHXALFODRGOS-CYTLCNBWSA-N 1 0 655.788 6.712 1 10 biogenic,in-vitro KKCFRO CCOCCC[NH2+][C@@H]1C=C[C@@H]2[C@@H](CC=C[C@@H]2c2cc([C@@H]3CC[C@H]4[C@@H](O)C[C@@H](c5cc(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596307 291942938 /nfs/dbraw/zinc/94/29/38/291942938.db2.gz MABRHBTXKJZDPO-TXFOQAHXSA-N 1 0 697.893 6.912 1 10 biogenic,in-vitro KKCFRO C[NH2+]CC[C@H](C)CCc1cc([C@@H]2CC[C@@H]3[C@@H](O)C[C@@H](c4cc(O)c(O)c(OC)c4Cc4cc[nH]c4)O[C@H]3C2)ccc1O ZINC000085596366 291952271 /nfs/dbraw/zinc/95/22/71/291952271.db2.gz MCFYBCCQSFCINI-PGPMHLIXSA-N 1 0 577.742 5.470 1 10 biogenic,in-vitro KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000003923856 561686193 /nfs/dbraw/zinc/68/61/93/561686193.db2.gz GNEIFZWDMCOTFS-JGCGQSQUSA-N 1 0 628.795 6.697 1 10 KKCFRO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[N@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651958 561723066 /nfs/dbraw/zinc/72/30/66/561723066.db2.gz CBYMXYAXIYJQBO-HKBQPEDESA-N 1 0 530.690 6.381 1 10 KKCFRO CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)[NH2+]CCC(C)C)CC1 ZINC000013801306 561730550 /nfs/dbraw/zinc/73/05/50/561730550.db2.gz SABQGQQEBVGUQM-XIFFEERXSA-N 1 0 533.801 7.080 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(C(F)(F)F)cc2)c1 ZINC000026574489 561798765 /nfs/dbraw/zinc/79/87/65/561798765.db2.gz FZFSGHGYRFYVLJ-JEIPZWNWSA-N 1 0 535.958 5.607 1 10 KKCFRO [NH3+]CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026841589 561825884 /nfs/dbraw/zinc/82/58/84/561825884.db2.gz QLVMJVZMVHGTKM-UHFFFAOYSA-N 1 0 521.643 6.081 1 10 KKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2cc(N)c(Br)cc2[nH+]c2c(C)cccc12 ZINC000026842783 561826134 /nfs/dbraw/zinc/82/61/34/561826134.db2.gz SBKRXLHEWFAPMS-UHFFFAOYSA-N 1 0 501.406 5.165 1 10 KKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(=O)/C=C/c4ccccc4)ccc32)cc1 ZINC000026935942 561827560 /nfs/dbraw/zinc/82/75/60/561827560.db2.gz JGXKVOLKOSLTNK-WOJGMQOQSA-N 1 0 508.603 6.155 1 10 KKCFRO [O-]c1c(F)cc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc1C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000027866699 561887715 /nfs/dbraw/zinc/88/77/15/561887715.db2.gz NWLURCHZWLOJOV-UHFFFAOYSA-N 1 0 559.509 5.805 1 10 KKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)c(Cl)c2)c1O ZINC000028010658 561896237 /nfs/dbraw/zinc/89/62/37/561896237.db2.gz KBQQAKSGVQUMKB-UHFFFAOYSA-N 1 0 500.857 8.199 1 10 KKCFRO Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)[C@H]2CCC[NH2+]C2)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704570 561948659 /nfs/dbraw/zinc/94/86/59/561948659.db2.gz HMEFQJQZERBEQA-LQJZCPKCSA-N 1 0 642.800 6.642 1 10 KKCFRO Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)[C@@H]2CCC[NH2+]C2)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704568 561948686 /nfs/dbraw/zinc/94/86/86/561948686.db2.gz HMEFQJQZERBEQA-SAIUNTKASA-N 1 0 642.800 6.642 1 10 KKCFRO CCOC(=O)COc1ccc(C(=O)c2cc(C[NH+]3CCCCC3)c([O-])c(C[NH+]3CCCCC3)c2)c(Cl)c1Cl ZINC000029343592 562015808 /nfs/dbraw/zinc/01/58/08/562015808.db2.gz JAWAKQZXXGEYAT-UHFFFAOYSA-N 1 0 563.522 5.844 1 10 KKCFRO COc1cc2c(c(Oc3ccc4c(c3)[C@H](Cc3ccc(O)cc3)[NH2+]CC4)c1OC)C[C@@H]1c3cc(O)c(O)cc3C[C@H]2N1C ZINC000095486212 560061599 /nfs/dbraw/zinc/06/15/99/560061599.db2.gz GHJNUCJMWQBYPG-FRXPANAUSA-N 1 0 580.681 5.869 1 10 biogenic,in-vitro KKCFRO CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592694 560065606 /nfs/dbraw/zinc/06/56/06/560065606.db2.gz KMUNAFWXRMJGQN-JAZMMLHUSA-N 1 0 532.681 5.842 1 10 biogenic,in-vitro KKCFRO CCCCCC1(OC(=O)[C@]23O[C@@]2(C/C(CO)=C(\C)CCc2cc[nH+]c(N)c2)C(=O)c2ccccc2C3=O)CCCC1 ZINC000085592676 560065614 /nfs/dbraw/zinc/06/56/14/560065614.db2.gz XXWRTCASPPQDBP-LCCPPOLRSA-N 1 0 560.691 5.319 1 10 biogenic,in-vitro KKCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCC[NH2+]CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000043524478 562649038 /nfs/dbraw/zinc/64/90/38/562649038.db2.gz HLDIQMQMQOXDNB-UHFFFAOYSA-N 1 0 605.694 6.199 1 10 KKCFRO COc1cccc(C[NH2+]CCCNc2cc[nH+]c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)ccc23)c1O ZINC000072124319 562725023 /nfs/dbraw/zinc/72/50/23/562725023.db2.gz UAFQAOAAJRIXGD-UHFFFAOYSA-N 1 0 549.515 7.245 1 10 KKCFRO COc1ccc(N(Cc2ccccc2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1 ZINC000082154115 562740263 /nfs/dbraw/zinc/74/02/63/562740263.db2.gz VKIFWYHMRZAMEW-OAQYLSRUSA-N 1 0 541.523 6.077 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1 ZINC000082154773 562740415 /nfs/dbraw/zinc/74/04/15/562740415.db2.gz IXBZZSQVMDZPGS-XMMPIXPASA-N 1 0 515.702 5.090 1 10 KKCFRO CCc1c(C)c2cc3nc(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=CCc1ccc2ccccc2[n+]1C ZINC000084605045 562744355 /nfs/dbraw/zinc/74/43/55/562744355.db2.gz LQOHRYXIZIGGEL-FKAPRUDGSA-O 1 0 690.868 8.807 1 10 KKCFRO CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@]1(C)CCc2c(C[NH2+]CCc3ccc(O)cc3)c(O)c(C)c(C)c2O1 ZINC000096906236 562798730 /nfs/dbraw/zinc/79/87/30/562798730.db2.gz VXASEKWYQBVSRD-MCCSKPBDSA-N 1 0 559.835 9.330 1 10 KKCFRO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5ccccc5C)n(-c5ccc(F)cc5)c4C)CC3)c(F)c2)C(=O)O1 ZINC000096922241 562801729 /nfs/dbraw/zinc/80/17/29/562801729.db2.gz HKYOBKCVRKACNB-PMERELPUSA-N 1 0 613.709 5.823 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312139 562855284 /nfs/dbraw/zinc/85/52/84/562855284.db2.gz HVTMTNROSRDITI-RTWAWAEBSA-N 1 0 636.148 7.083 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1 ZINC000653700314 562907330 /nfs/dbraw/zinc/90/73/30/562907330.db2.gz YTUVLTBJIMTVBQ-HFTWOUSFSA-N 1 0 624.626 6.664 1 10 KKCFRO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCC[NH+]3CCCCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653840693 562914849 /nfs/dbraw/zinc/91/48/49/562914849.db2.gz MMEXXUAWMKZISZ-UHFFFAOYSA-N 1 0 524.617 5.474 1 10 KKCFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(-c2ssc(=S)c2-c2ccccc2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000653861089 562915956 /nfs/dbraw/zinc/91/59/56/562915956.db2.gz BAWUBNJBMIDTMG-MWUZHGLNSA-N 1 0 855.965 6.052 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@H]3C[C@@H]4CC[C@H]5CCCC6(CCCC6)[C@@]5(C3)O4)cc2)cc1O ZINC000085569126 565144842 /nfs/dbraw/zinc/14/48/42/565144842.db2.gz CCEJLSRBPNEMMB-QEWRTISNSA-N 1 0 675.866 8.854 1 10 biogenic,in-vitro KKCFRO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592605 565147932 /nfs/dbraw/zinc/14/79/32/565147932.db2.gz WDETXOJHNJWJSR-CZIXMYMTSA-N 1 0 679.858 5.976 1 10 biogenic,in-vitro KKCFRO C[NH2+]CC[C@@H]1CCC[C@H](c2cc([C@@H]3CC[C@@H]4[C@@H](O)C[C@@H](c5cc(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596343 565155429 /nfs/dbraw/zinc/15/54/29/565155429.db2.gz KCGFIPYFPVFTDR-BKFGFBCISA-N 1 0 603.780 6.175 1 10 biogenic,in-vitro KKCFRO CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC1CCCCC1)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592686 291927636 /nfs/dbraw/zinc/92/76/36/291927636.db2.gz ICIBPUMLYZRPJI-QWJLUGDRSA-N 1 0 615.775 5.589 1 10 biogenic,in-vitro KKCFRO CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)[NH2+]C(C)C)CC1 ZINC000013801303 561730522 /nfs/dbraw/zinc/73/05/22/561730522.db2.gz TVDNHIQEEQTKMU-HKBQPEDESA-N 1 0 505.747 6.442 1 10 KKCFRO CCOC(=O)CCC[n+]1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)n(CC)c2nc3ccccc3nc21 ZINC000013822029 561732758 /nfs/dbraw/zinc/73/27/58/561732758.db2.gz OZUJFLLLDJINPS-UHFFFAOYSA-N 1 0 510.662 5.560 1 10 KKCFRO NC(=[NH2+])c1ccc2[nH]cc([C@H](Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1 ZINC000014950804 561745769 /nfs/dbraw/zinc/74/57/69/561745769.db2.gz SAOAIXOGVSHQNA-VWLOTQADSA-N 1 0 513.605 5.338 1 10 KKCFRO CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](N)c2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000026734807 561817279 /nfs/dbraw/zinc/81/72/79/561817279.db2.gz JFUSSKXIVZITNH-MUUNZHRXSA-N 1 0 526.617 6.252 1 10 KKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN[C@H]4NCCCS4)cc3)c3cccc(C)c3[nH+]c12 ZINC000026846991 561826671 /nfs/dbraw/zinc/82/66/71/561826671.db2.gz NBMAUJCGIDRRQL-LJAQVGFWSA-N 1 0 549.766 5.870 1 10 KKCFRO CN1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(Nc4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)n3)ccc2O)CC1 ZINC000028759800 561957666 /nfs/dbraw/zinc/95/76/66/561957666.db2.gz VMJUZOUCOQDSCL-UHFFFAOYSA-N 1 0 602.621 5.543 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCC3(C)COC(c4nc(-c5ccccc5)c(-c5ccccc5)[nH]4)OC3)CC2)cc1 ZINC000029221855 562007288 /nfs/dbraw/zinc/00/72/88/562007288.db2.gz DAPFVKWCKDXQQL-UHFFFAOYSA-N 1 0 566.746 6.797 1 10 KKCFRO CCOC(=O)COc1ccc(C(=O)c2cc(C[NH+](CC)CC)c([O-])c(C[NH+](CC)CC)c2)c(Cl)c1Cl ZINC000029338664 562014793 /nfs/dbraw/zinc/01/47/93/562014793.db2.gz WECAIRFHCCZEKH-UHFFFAOYSA-N 1 0 539.500 5.556 1 10 KKCFRO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N(C)Cc3ccccc3)cc2)cc1 ZINC000034802980 562042316 /nfs/dbraw/zinc/04/23/16/562042316.db2.gz BHGOMTHHRLZDFY-UHFFFAOYSA-N 1 0 555.851 8.600 1 10 KKCFRO COc1ccc(C[C@@H]2[NH2+]CCc3ccc(Oc4c5c(cc(OC)c4OC)[C@H]4Cc6cc(O)c(O)cc6[C@@H](C5)N4C)cc32)cc1 ZINC000095486207 560061566 /nfs/dbraw/zinc/06/15/66/560061566.db2.gz WIGOMPIDZWTIAG-OJDZSJEKSA-N 1 0 594.708 6.172 1 10 biogenic,in-vitro KKCFRO C[NH2+]Cc1cc(CCC(=O)CC(=O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O ZINC000085626979 560068976 /nfs/dbraw/zinc/06/89/76/560068976.db2.gz ZSADJBMLXHBJQE-XLJNKUFUSA-N 1 0 583.749 6.553 1 10 biogenic,in-vitro KKCFRO COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC3CC[NH2+]CC3)c2)ccc1O ZINC000085625509 560069376 /nfs/dbraw/zinc/06/93/76/560069376.db2.gz DVHVAMPROSRFSE-RPLLCQBOSA-N 1 0 563.691 5.002 1 10 biogenic,in-vitro KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049780248 562681521 /nfs/dbraw/zinc/68/15/21/562681521.db2.gz XVWMYJDTIDVFIB-UHFFFAOYSA-N 1 0 662.198 7.600 1 10 KKCFRO CC[NH+](CC)CCNC(=O)c1cccc2c1nc1ccc(I)cc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000049844821 562688676 /nfs/dbraw/zinc/68/86/76/562688676.db2.gz GCACGSAPIFOYTI-UHFFFAOYSA-N 1 0 661.566 5.188 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)CC2)cc1OC ZINC000049918098 562694462 /nfs/dbraw/zinc/69/44/62/562694462.db2.gz CFUDXLJMKGBESI-UHFFFAOYSA-N 1 0 652.636 6.326 1 10 KKCFRO COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1C[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)[N@@H+]3C ZINC000049938436 562695337 /nfs/dbraw/zinc/69/53/37/562695337.db2.gz DAZXMIQVNWLJOO-UNLAJSRQSA-N 1 0 743.854 5.362 1 10 KKCFRO CCCCCCn1c2cc(-c3nc4ccccc4s3)ccc2[n+](-c2ccccc2)c1C=CN(C)c1ccccc1 ZINC000066123299 562712450 /nfs/dbraw/zinc/71/24/50/562712450.db2.gz LLOCJPNQSARWML-UHFFFAOYSA-N 1 0 543.760 8.882 1 10 KKCFRO CC[N@H+](CCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071341817 562720032 /nfs/dbraw/zinc/72/00/32/562720032.db2.gz CXCPYOFEHPZVGC-FQEVSTJZSA-N 1 0 533.969 5.115 1 10 KKCFRO CC1=[NH+]N(c2cccc(Cl)c2)[C@@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(N(C)C)cc1 ZINC000073293796 562737584 /nfs/dbraw/zinc/73/75/84/562737584.db2.gz DWJGTLCWKUBNEV-FCFRYEAASA-N 1 0 546.121 6.729 1 10 KKCFRO C[C@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000082154119 562740282 /nfs/dbraw/zinc/74/02/82/562740282.db2.gz OPMZGJWNLYVXKB-HXUWFJFHSA-N 1 0 595.493 6.967 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cncc3C)CC2)cc1 ZINC000082154769 562740366 /nfs/dbraw/zinc/74/03/66/562740366.db2.gz SQMJTDOREUOTKP-RUZDIDTESA-N 1 0 515.702 5.090 1 10 KKCFRO CC[NH+](CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccccc4C(N)=O)cc3)SC2=S)cc1 ZINC000084705105 562749893 /nfs/dbraw/zinc/74/98/93/562749893.db2.gz PPMHKLKJWWZIMH-XHPQRKPJSA-N 1 0 547.702 5.704 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1 ZINC000096922249 562801734 /nfs/dbraw/zinc/80/17/34/562801734.db2.gz GLFLZJSMEKIHPD-YTTGMZPUSA-N 1 0 751.694 8.208 1 10 KKCFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3c(C)cccc3C)C2=O)cc1F ZINC000150605219 562847718 /nfs/dbraw/zinc/84/77/18/562847718.db2.gz DBSGJIPIKKIBIF-YYADALCUSA-N 1 0 653.711 6.235 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312149 562855256 /nfs/dbraw/zinc/85/52/56/562855256.db2.gz WJBROIRUZGVQPY-PKTZIBPZSA-N 1 0 664.202 7.863 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)ccc1O ZINC000207783193 562876817 /nfs/dbraw/zinc/87/68/17/562876817.db2.gz OCURKCGQDZTRPV-UHFFFAOYSA-N 1 0 555.056 6.179 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)s2)ccc1O ZINC000207791589 562876821 /nfs/dbraw/zinc/87/68/21/562876821.db2.gz GLDUIBJCIYJHOM-UHFFFAOYSA-N 1 0 550.533 6.986 1 10 KKCFRO CCOC(=O)c1c(CCCOc2cccc3ccccc32)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CC[NH2+]CC4)cc3)c2n1CCN1CCOCC1 ZINC000299864509 562894098 /nfs/dbraw/zinc/89/40/98/562894098.db2.gz ROIUCPMHEWDTOL-UHFFFAOYSA-N 1 0 770.975 7.013 1 10 KKCFRO COc1ccc(C[C@H]2c3ccc(N(C)CC4CC4)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474608903 562905472 /nfs/dbraw/zinc/90/54/72/562905472.db2.gz MXJPAGHWFNGZEO-LJAQVGFWSA-N 1 0 513.682 5.008 1 10 KKCFRO Cc1c(=O)[nH]c(N(C)Cc2ccc(N3CC[NH+](C)CC3)cc2)nc1[C@@H](C)c1c(Cl)cccc1Cl ZINC000653732499 562909520 /nfs/dbraw/zinc/90/95/20/562909520.db2.gz HPEPSXQDXQIPLK-KRWDZBQOSA-N 1 0 500.474 5.337 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(N)cc5)cc4)SC3=S)cc2)CC1 ZINC000653794468 562912904 /nfs/dbraw/zinc/91/29/04/562912904.db2.gz AEOLEJJNIKDERV-HFTWOUSFSA-N 1 0 560.745 5.483 1 10 KKCFRO C[NH2+]CC[C@H]1CCC[C@H](c2cc([C@H]3CC[C@@H]4[C@@H](O)C[C@@H](c5c(CO)c(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596328 291952501 /nfs/dbraw/zinc/95/25/01/291952501.db2.gz PLNIWKFQYNJLGR-RANAIAOQSA-N 1 0 633.806 5.667 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)cc2c1CC[C@H](C1(c3ccccc3)CCCCC1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH3+])c1 ZINC000085625439 291964642 /nfs/dbraw/zinc/96/46/42/291964642.db2.gz UWGSQGGRRYBSRQ-NSGJQZOKSA-N 1 0 603.756 5.998 1 10 biogenic,in-vitro KKCFRO COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)[NH2+][C@@H]4C)cc(-c3cc(-c4c(O)cc5c(c4OC)C(C)=N[C@@H](C)C5)c4cc(C)ccc4c3O)c(O)c12 ZINC000095486142 519096498 /nfs/dbraw/zinc/09/64/98/519096498.db2.gz QIRUCEFVHOXGNC-JBRSBNLGSA-N 1 0 738.881 9.505 1 10 biogenic,in-vitro KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc3ccccc3c2)c1 ZINC000013863519 561735073 /nfs/dbraw/zinc/73/50/73/561735073.db2.gz CQFMELLTAQITFP-JEIPZWNWSA-N 1 0 518.021 5.741 1 10 KKCFRO NC(=[NH2+])c1ccc2[nH]cc([C@@H](Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1 ZINC000014950800 561745749 /nfs/dbraw/zinc/74/57/49/561745749.db2.gz SAOAIXOGVSHQNA-RUZDIDTESA-N 1 0 513.605 5.338 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OC[C@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000026388988 561785176 /nfs/dbraw/zinc/78/51/76/561785176.db2.gz PBDUGJXIYQGSPE-JGCGQSQUSA-N 1 0 644.794 6.533 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3cccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)cc2)cc1 ZINC000026389355 561785302 /nfs/dbraw/zinc/78/53/02/561785302.db2.gz QWPHHLLRPMQBBN-JGCGQSQUSA-N 1 0 628.795 6.697 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CCC(=O)[O-])c2c1 ZINC000026578280 561803128 /nfs/dbraw/zinc/80/31/28/561803128.db2.gz KWBWIJBAFYNNDO-UHFFFAOYSA-N 1 0 714.650 8.411 1 10 KKCFRO CC[C@@H](C)C(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026836562 561824480 /nfs/dbraw/zinc/82/44/80/561824480.db2.gz PUFSHZFVEKMEBE-QGZVFWFLSA-N 1 0 504.612 5.429 1 10 KKCFRO CCOC(=O)CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)cc1)S(C)(=O)=O ZINC000026844386 561826212 /nfs/dbraw/zinc/82/62/12/561826212.db2.gz VVKRQDNGUDZMTI-UHFFFAOYSA-N 1 0 505.596 5.076 1 10 KKCFRO COc1ccc([C@@]2(Cc3ccncc3)C(=O)c3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc3C2=O)cc1OC1CCCC1 ZINC000027421301 561857638 /nfs/dbraw/zinc/85/76/38/561857638.db2.gz QNGXWECIYPIQPZ-LHEWISCISA-N 1 0 637.777 6.420 1 10 KKCFRO CN(C)c1ccc([C@H](CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028520438 561928976 /nfs/dbraw/zinc/92/89/76/561928976.db2.gz ZOHITTAFJLGDNH-SANMLTNESA-N 1 0 518.533 5.873 1 10 KKCFRO CN1CC[NH+](Cc2cc(Nc3nc(Nc4nc5cc(Cl)c(Cl)cc5[nH]4)nc4c3CCCC4)ccc2O)CC1 ZINC000028758978 561957502 /nfs/dbraw/zinc/95/75/02/561957502.db2.gz VIMPFSCHGNBSJX-UHFFFAOYSA-N 1 0 553.498 5.479 1 10 KKCFRO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N3CCSCC3)cc2)cc1 ZINC000034802869 562042222 /nfs/dbraw/zinc/04/22/22/562042222.db2.gz BOHRVUQPTAUFRA-UHFFFAOYSA-N 1 0 537.858 7.517 1 10 KKCFRO CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592658 560065640 /nfs/dbraw/zinc/06/56/40/560065640.db2.gz VGCKGGSEDYITLB-UDWABEBFSA-N 1 0 562.707 5.204 1 10 biogenic,in-vitro KKCFRO C[NH2+]Cc1cc(CCC(O)=CC(=O)CCCCCCc2cccc(O)c2-c2ccc3cc(O)ccc3c2)cc(OC)c1O ZINC000085627062 560069023 /nfs/dbraw/zinc/06/90/23/560069023.db2.gz BUECFMJZAUHUQL-UHFFFAOYSA-N 1 0 583.725 7.006 1 10 biogenic,in-vitro KKCFRO CN(C)c1ccc(C[N@@H+]2CCC[C@H](CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1 ZINC000045167340 562658025 /nfs/dbraw/zinc/65/80/25/562658025.db2.gz BHCISHNPDMDPJO-HXUWFJFHSA-N 1 0 501.618 6.142 1 10 KKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000045287430 562660244 /nfs/dbraw/zinc/66/02/44/562660244.db2.gz LCJRAYYGGYGPNY-UHFFFAOYSA-N 1 0 502.043 6.269 1 10 KKCFRO CCOc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OCC)c1 ZINC000049626486 562667227 /nfs/dbraw/zinc/66/72/27/562667227.db2.gz SLZVNPGJUMLTTQ-UHFFFAOYSA-N 1 0 579.141 5.722 1 10 KKCFRO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCCN8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686482 /nfs/dbraw/zinc/68/64/82/562686482.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 1 0 630.833 6.964 1 10 KKCFRO CC[NH+](CC)CCNC(=O)c1cccc2c1nc1ccccc1c2Nc1cc(I)c(NS(C)(=O)=O)cc1OC ZINC000049899633 562693288 /nfs/dbraw/zinc/69/32/88/562693288.db2.gz DHMOBWAQIMNXPP-UHFFFAOYSA-N 1 0 661.566 5.188 1 10 KKCFRO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N(CC)CC)cc2)cc1 ZINC000052971578 562696074 /nfs/dbraw/zinc/69/60/74/562696074.db2.gz QOTAINLOHGDGMP-UHFFFAOYSA-N 1 0 507.807 7.810 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000059373507 562702003 /nfs/dbraw/zinc/70/20/03/562702003.db2.gz LRCYIGFALPKLCL-HSZRJFAPSA-N 1 0 550.147 5.743 1 10 KKCFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072136494 562727993 /nfs/dbraw/zinc/72/79/93/562727993.db2.gz ZFFZXEWYNKASTE-YTNVWYNJSA-N 1 0 593.731 5.699 3 10 KKCFRO Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)cc1OCc1ccccc1C(F)(F)F ZINC000072183037 562732892 /nfs/dbraw/zinc/73/28/92/562732892.db2.gz VBZNTJZERXQKQT-XMMPIXPASA-N 1 0 524.587 5.629 1 10 KKCFRO CCCCc1nc(Cl)c(C[NH2+]CCCc2ccc(O)c(O)c2)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000073274387 562737224 /nfs/dbraw/zinc/73/72/24/562737224.db2.gz KSPBEMDDVZVMTN-UHFFFAOYSA-N 1 0 572.113 5.908 1 10 KKCFRO COc1cc(C)cc2c(-c3c(O)cc(OC)c4c3C[C@@H](C)N=C4C)cc(-c3cc(-c4c(O)cc(O)c5c4C[C@@H](C)[NH2+][C@@H]5C)c4cc(C)cc(OC)c4c3O)c(O)c12 ZINC000095535639 562753717 /nfs/dbraw/zinc/75/37/17/562753717.db2.gz VSDWMCJBOALEDE-WXFUMESZSA-N 1 0 768.907 9.513 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCC(=O)NC(COc3cnc4c(ccc5cccnc54)c3)COc3cnc4c(ccc5cccnc54)c3)c2c1 ZINC000095550063 562759895 /nfs/dbraw/zinc/75/98/95/562759895.db2.gz SSEIDWJZBCFIIL-UHFFFAOYSA-N 1 0 802.335 9.858 1 10 KKCFRO O=C1/C(=C\c2cn(C[C@H](O)C[NH+]3CCCCC3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl ZINC000095553651 562761003 /nfs/dbraw/zinc/76/10/03/562761003.db2.gz DJABJRMXDITREC-BUTHZZEHSA-N 1 0 546.498 7.014 1 10 KKCFRO O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CC[NH2+]CC3)ccc2N1Cc1ccccc1Br ZINC000096270554 562793265 /nfs/dbraw/zinc/79/32/65/562793265.db2.gz NSLGZLPTXLKHAV-UHFFFAOYSA-N 1 0 562.895 6.523 1 10 KKCFRO O=C1N(C2CCCCC2)C[C@@H](c2ccccc2)N1C1CC[NH+](Cc2ccc(N3CCOCC3)cc2)CC1 ZINC000096285443 562795680 /nfs/dbraw/zinc/79/56/80/562795680.db2.gz ZAEDOYHNFHFZDK-PMERELPUSA-N 1 0 502.703 5.299 1 10 KKCFRO COc1cc(C)cc2c(-c3c(O)cc4c(c3OC)C(C)=N[C@H](C)C4)cc(-c3ccc4c(c3O)c(OC)cc(C)c4-c3c(O)cc(O)c4c3C[C@@H](C)[NH2+][C@@H]4C)c(O)c12 ZINC000096900515 562796919 /nfs/dbraw/zinc/79/69/19/562796919.db2.gz HYSCJCHIYVJIBE-VDKIKQQVSA-N 1 0 768.907 9.513 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cccc(C)c6)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)cc1 ZINC000096922247 562801737 /nfs/dbraw/zinc/80/17/37/562801737.db2.gz VAJUIIHUKGWOJB-BHVANESWSA-N 1 0 713.833 7.954 1 10 KKCFRO O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc32)cc1)[N+]1=NC(=S)SC1c1ccccc1 ZINC000103203063 562816193 /nfs/dbraw/zinc/81/61/93/562816193.db2.gz POXSCRBFEXSGFW-UHFFFAOYSA-O 1 0 518.647 6.429 1 10 KKCFRO O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CC[N@@H+](Cc1ccccc1O)C2 ZINC000103239099 562819268 /nfs/dbraw/zinc/81/92/68/562819268.db2.gz DWAKQNBLHMBOPL-UHFFFAOYSA-N 1 0 550.537 6.680 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312153 562855252 /nfs/dbraw/zinc/85/52/52/562855252.db2.gz SRHFLJYMGNBGDH-RPWUZVMVSA-N 1 0 678.229 8.253 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312157 562855288 /nfs/dbraw/zinc/85/52/88/562855288.db2.gz VZYCFKMNVCPCHV-RPBOFIJWSA-N 1 0 692.256 8.643 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1 ZINC000205103285 562874954 /nfs/dbraw/zinc/87/49/54/562874954.db2.gz OVPSFMYXDSBQNT-HFTWOUSFSA-N 1 0 580.175 6.554 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccs2)ccc1O ZINC000207791401 562876790 /nfs/dbraw/zinc/87/67/90/562876790.db2.gz LAJICQXLZGLVIR-UHFFFAOYSA-N 1 0 516.088 6.333 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1O ZINC000207791466 562876792 /nfs/dbraw/zinc/87/67/92/562876792.db2.gz PHCSYSJGJBGAQS-UHFFFAOYSA-N 1 0 578.949 7.578 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc3cccnc32)ccc1O ZINC000207787093 562876815 /nfs/dbraw/zinc/87/68/15/562876815.db2.gz XONGTVZXJSZOMK-UHFFFAOYSA-N 1 0 561.107 6.819 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc3ccccc32)ccc1O ZINC000207787157 562876824 /nfs/dbraw/zinc/87/68/24/562876824.db2.gz LBIFXJNNBDMRQC-UHFFFAOYSA-N 1 0 560.119 7.424 1 10 KKCFRO CCCCCC1(OC(=O)[C@]23O[C@@]2(CC=C(C)C[C@@H](NC(=[NH2+])NC)c2ccnc(N)c2)C(=O)c2ccccc2C3=O)CCCC1 ZINC000085592673 565148525 /nfs/dbraw/zinc/14/85/25/565148525.db2.gz GJEKAHSCOYQXGK-OQWQXQGISA-N 1 0 601.748 5.198 1 10 biogenic,in-vitro KKCFRO C[NH2+][C@@H]1C=C[C@H]2[C@H](c3cc([C@@H]4CC[C@H]5[C@@H](O)C[C@@H](c6c(CO)c(O)c(O)c(OC)c6Cc6cc[nH]c6)O[C@H]5C4)ccc3O)C=CC[C@H]2C1 ZINC000085596297 565154615 /nfs/dbraw/zinc/15/46/15/565154615.db2.gz MACZVHYBGOWYHS-MZRMYFJVSA-N 1 0 655.812 5.608 1 10 biogenic,in-vitro KKCFRO C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCCN6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071341638 717133205 /nfs/dbraw/zinc/13/32/05/717133205.db2.gz VOTSDECPXOPQEF-FXTBNGBVSA-O 1 0 605.847 7.303 1 10 KKCFRO CC1(CCCC[NH+]2CCN(c3ccccc3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755455 561727137 /nfs/dbraw/zinc/72/71/37/561727137.db2.gz RMZQGAZJVLSOER-UHFFFAOYSA-N 1 0 536.720 6.788 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc(Cl)c2)c1 ZINC000013863503 561735050 /nfs/dbraw/zinc/73/50/50/561735050.db2.gz ZLNBIJYBRWCTSE-NVQSTNCTSA-N 1 0 502.406 5.241 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OC[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026385397 561784202 /nfs/dbraw/zinc/78/42/02/561784202.db2.gz GDXZPGVRXBBEKQ-PMERELPUSA-N 1 0 618.756 6.019 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)c2)cc1 ZINC000026387326 561784756 /nfs/dbraw/zinc/78/47/56/561784756.db2.gz DHZKKUFSEKSPHA-YTTGMZPUSA-N 1 0 628.795 6.697 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3cccc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)c3)c2)cc1 ZINC000026387330 561784790 /nfs/dbraw/zinc/78/47/90/561784790.db2.gz DHZKKUFSEKSPHA-JGCGQSQUSA-N 1 0 628.795 6.697 1 10 KKCFRO CC(C)CC[N@@H+](c1ccc(NCc2ccc(N(C)C)cc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026492247 561793492 /nfs/dbraw/zinc/79/34/92/561793492.db2.gz ZAIAXAOQBPUDGF-BHVANESWSA-N 1 0 632.938 7.209 1 10 KKCFRO NC(=[NH2+])NCCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026846452 561826568 /nfs/dbraw/zinc/82/65/68/561826568.db2.gz LHLHBOPJTCXPGE-UHFFFAOYSA-N 1 0 563.684 5.605 1 10 KKCFRO CC(C)=CCCC(C)=CCCC(C)=CCSC[C@H](NC(=O)CNC(=O)OC(C)(C)C)C(=O)C[N+]#N ZINC000027629739 561873682 /nfs/dbraw/zinc/87/36/82/561873682.db2.gz YSQLHPBOZGFNPX-CQYZNLNVSA-N 1 0 506.713 5.018 1 10 KKCFRO Oc1c(C[NH2+]C23CC4CC(CC(C4)C2)C3)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)cc1 ZINC000028006261 561895656 /nfs/dbraw/zinc/89/56/56/561895656.db2.gz TXDROMGXCHWFNL-UHFFFAOYSA-N 1 0 544.526 8.716 1 10 KKCFRO O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000040861409 562080807 /nfs/dbraw/zinc/08/08/07/562080807.db2.gz GHDRIBMPCVSHTI-VWLOTQADSA-N 1 0 526.508 5.508 1 10 KKCFRO C[NH2+]C[C@H]1CCC[C@@](C[C@@H](O)CC(=O)C[C@H](CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1 ZINC000085626215 560069246 /nfs/dbraw/zinc/06/92/46/560069246.db2.gz DRCAFOOZBSTARK-XCPRUWMXSA-N 1 0 575.746 5.976 1 10 biogenic,in-vitro KKCFRO COc1cc([C@H](C[C@@H](O)CC(=O)CCc2ccc(O)c(OC[NH3+])c2)CC2(c3ccccc3)CCCCC2)cc(O)c1O ZINC000085625474 560069378 /nfs/dbraw/zinc/06/93/78/560069378.db2.gz AAIVTPJYJJYILO-LEAFIULHSA-N 1 0 577.718 5.826 1 10 biogenic,in-vitro KKCFRO O=C(NCc1c(O)cc(Cl)cc1Cl)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000043060943 562645146 /nfs/dbraw/zinc/64/51/46/562645146.db2.gz PRURCEGUXKSSRQ-UHFFFAOYSA-N 1 0 526.386 6.037 1 10 KKCFRO CN(C)c1ccc(C[NH2+]CCCC(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000043203585 562646966 /nfs/dbraw/zinc/64/69/66/562646966.db2.gz HOMSTFANHVANNJ-PMERELPUSA-N 1 0 505.106 5.210 1 10 KKCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCC[NH2+]CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000044031811 562651605 /nfs/dbraw/zinc/65/16/05/562651605.db2.gz NIJNWSBGPIBSBS-UHFFFAOYSA-N 1 0 591.667 5.809 1 10 KKCFRO C[NH+](C)Cc1cc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)ccc1O ZINC000049599750 562664983 /nfs/dbraw/zinc/66/49/83/562664983.db2.gz TXZMCOVMODLOBB-UHFFFAOYSA-N 1 0 687.847 11.305 1 10 KKCFRO CNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)cc2)n1 ZINC000049780544 562681865 /nfs/dbraw/zinc/68/18/65/562681865.db2.gz GOGVUXXHHNSFNF-UHFFFAOYSA-N 1 0 567.028 7.647 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCOc3ccc(NC(=O)c4cc(Cl)cc(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049918033 562694303 /nfs/dbraw/zinc/69/43/03/562694303.db2.gz LDVORNATAQVWJA-UHFFFAOYSA-N 1 0 544.479 5.854 1 10 KKCFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072137837 562728463 /nfs/dbraw/zinc/72/84/63/562728463.db2.gz HDXBPNDJZFTSGZ-JONNCTARSA-N 1 0 594.624 5.987 3 10 KKCFRO CC(C)(C)c1ccc(COc2cc(-c3ccc(C(=O)N4CCC[C@@H]4C[NH+]4CCCC4)cc3)cnc2N)cc1 ZINC000072183038 562732906 /nfs/dbraw/zinc/73/29/06/562732906.db2.gz XRNCYEAKFAKLOH-MUUNZHRXSA-N 1 0 512.698 5.908 1 10 KKCFRO Clc1ccc(-c2ccc(C3=NO[C@@H](c4ccncc4)N3Cc3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000084653929 562747031 /nfs/dbraw/zinc/74/70/31/562747031.db2.gz HFVCVGVPUULPLF-NDEPHWFRSA-N 1 0 500.002 5.297 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/C=C(c3ccccc3)c3ccccc3)SC2=S)cc1 ZINC000084672114 562748707 /nfs/dbraw/zinc/74/87/07/562748707.db2.gz BLWJDWXCBQPAOY-ANYBSYGZSA-N 1 0 528.743 7.178 1 10 KKCFRO N[C@@H]1N=C(c2ccc(Cl)cc2Cl)C=C(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)O1 ZINC000084730580 562751661 /nfs/dbraw/zinc/75/16/61/562751661.db2.gz DUDIDURWIQBYTE-GDLZYMKVSA-N 1 0 511.412 7.541 1 10 KKCFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753094 562788807 /nfs/dbraw/zinc/78/88/07/562788807.db2.gz ZFFZXEWYNKASTE-PUMORYBASA-N 1 0 593.731 5.699 1 10 KKCFRO COc1ccc(CC[NH2+]Cc2c(O)c(C)c(C)c3c2CC[C@@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O3)cc1OC ZINC000096906235 562798734 /nfs/dbraw/zinc/79/87/34/562798734.db2.gz LCOUPPMJEXLIIX-XURTUQHWSA-N 1 0 603.888 9.642 1 10 KKCFRO CCCCN1c2ccc3ccccc3c2S/C1=C\C=C\c1sc2c(ccc3ccccc23)[n+]1CCCC ZINC000113050534 562826125 /nfs/dbraw/zinc/82/61/25/562826125.db2.gz AESZXGYEWREMDX-UHFFFAOYSA-N 1 0 521.775 9.562 1 10 KKCFRO CN1c2ccccc2C(C)(C)/C1=C\C=C\C1=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)[O-])cc2C1(C)C ZINC000299844525 562889357 /nfs/dbraw/zinc/88/93/57/562889357.db2.gz CMRNUCALYZJJQK-UHFFFAOYSA-O 1 0 523.743 5.274 1 10 KKCFRO CCCN(C)c1ccc2c(c1)CC[N@@H+](CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609961 562905762 /nfs/dbraw/zinc/90/57/62/562905762.db2.gz YCGLNKCGBBJNAY-MUUNZHRXSA-N 1 0 501.671 5.008 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(NS(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000653794514 562912954 /nfs/dbraw/zinc/91/29/54/562912954.db2.gz PKBQASYHKROUFI-IADYIPOJSA-N 1 0 638.837 5.273 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(-n2c3c(c4ccc(OC)cc4c2=O)C(=O)c2cc(OC)ccc2-3)cc1 ZINC000653840673 562914862 /nfs/dbraw/zinc/91/48/62/562914862.db2.gz DZMFFEKRVJMXHL-UHFFFAOYSA-N 1 0 512.606 5.330 1 10 KKCFRO C[NH2+]CC[C@@H]1CC=C[C@H](c2cc([C@@H]3CC[C@H]4[C@@H](O)C[C@@H](c5cc(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596342 565155377 /nfs/dbraw/zinc/15/53/77/565155377.db2.gz DTKUNKIIRQAYFY-UWTDHIQKSA-N 1 0 601.764 5.951 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCCc4ccccc4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625453 565158965 /nfs/dbraw/zinc/15/89/65/565158965.db2.gz NKJJLOVOTYAFBX-JGICCPCNSA-N 1 0 625.762 5.952 1 10 biogenic,in-vitro KKCFRO CCCCCCOC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592660 291927637 /nfs/dbraw/zinc/92/76/37/291927637.db2.gz UGWKAWXJAWSTAF-OQWQXQGISA-N 1 0 603.764 5.084 1 10 biogenic,in-vitro KKCFRO C[NH2+][C@H]1C=C[C@H]2[C@H](c3cc([C@@H]4CC[C@@H]5[C@@H](O)C[C@@H](c6cc(O)c(O)c(OC)c6Cc6cc[nH]c6)O[C@H]5C4)ccc3O)C=CC[C@H]2C1 ZINC000085596323 291957107 /nfs/dbraw/zinc/95/71/07/291957107.db2.gz QXVAQKYEBSBVGQ-KGIWICBRSA-N 1 0 625.786 6.115 1 10 biogenic,in-vitro KKCFRO C[C@](CCC(O)(c1ccccc1)c1ccccc1)(c1ccc(O)cc1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026482949 561791983 /nfs/dbraw/zinc/79/19/83/561791983.db2.gz KSEKFDKIQTVMHR-DHUJRADRSA-N 1 0 535.728 7.496 1 10 KKCFRO CC(=O)Oc1ccc(Cn2cc[n+](C[C@]3(c4ccc(Cl)cc4Cl)OC[C@H](COc4ccc(N5CCN(C(C)=O)CC5)cc4)O3)c2)cc1 ZINC000026669365 561811914 /nfs/dbraw/zinc/81/19/14/561811914.db2.gz YWWOQIFJDQGQDW-SHUZPENHSA-N 1 0 680.609 5.072 1 10 KKCFRO Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(NN=Nc2cccc(C(=O)OCC[NH+](C)C)c2)cc1 ZINC000027105783 561839986 /nfs/dbraw/zinc/83/99/86/561839986.db2.gz ZLIXXWHGLQANJI-UHFFFAOYSA-N 1 0 658.784 8.049 1 10 KKCFRO Cc1ccc(-c2c3ccc(n3)c(-c3cc[n+](C)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 ZINC000027522011 561864320 /nfs/dbraw/zinc/86/43/20/561864320.db2.gz ZALHIVSNPXFIDV-UHFFFAOYSA-O 1 0 672.856 11.288 1 10 KKCFRO [O-][n+]1ccc(Nc2cc(C[NH+]3CCCC3)c(O)c(-c3ccc(Cl)c(Cl)c3)c2)c2ccc(Cl)cc21 ZINC000028019937 561898196 /nfs/dbraw/zinc/89/81/96/561898196.db2.gz RXTGNRKOOVCWNW-UHFFFAOYSA-N 1 0 514.840 7.145 1 10 KKCFRO Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)c2cccc(OCC[NH+](C)C)c2)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704575 561948792 /nfs/dbraw/zinc/94/87/92/561948792.db2.gz LFZYTTDKSSWXMR-QNGWXLTQSA-N 1 0 722.886 7.896 1 10 KKCFRO COC1(OC)C=CC([C@@]2(C3=CC=CC(OC)(OC)C3)Sc3ccccc3-n3c(C[NH+](C)C)ccc32)=CC1 ZINC000028758134 561957206 /nfs/dbraw/zinc/95/72/06/561957206.db2.gz ZIYSWDIYEMXYQO-PMERELPUSA-N 1 0 520.695 5.591 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc(-c3ccccc3)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O ZINC000028760313 561957860 /nfs/dbraw/zinc/95/78/60/561957860.db2.gz IUSPRQNLIOQSGP-UHFFFAOYSA-N 1 0 548.478 7.361 1 10 KKCFRO CC1(CCCC[NH+]2CCN(Cc3ccccc3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029221171 562007188 /nfs/dbraw/zinc/00/71/88/562007188.db2.gz BTVAXISHIKIWBV-UHFFFAOYSA-N 1 0 550.747 6.784 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+]C3CCOCC3)cc2)cc1O ZINC000085569178 560070001 /nfs/dbraw/zinc/07/00/01/560070001.db2.gz GMHHGLPXWMUDHT-PKNBQFBNSA-N 1 0 527.617 5.592 1 10 biogenic,in-vitro KKCFRO CCN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5[nH+]c5ccc(OC)cc54)cc3)n2)CC1 ZINC000049780246 562681510 /nfs/dbraw/zinc/68/15/10/562681510.db2.gz XIYCKIRMCVULSY-UHFFFAOYSA-N 1 0 632.172 7.608 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCO)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049832505 562687196 /nfs/dbraw/zinc/68/71/96/562687196.db2.gz TZXMBOAOKBVBBT-UHFFFAOYSA-N 1 0 579.064 6.870 1 10 KKCFRO CC(C)Oc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(OC(C)C)c1 ZINC000049918159 562694556 /nfs/dbraw/zinc/69/45/56/562694556.db2.gz OZBRMBPKJWJMLV-UHFFFAOYSA-N 1 0 607.195 6.499 1 10 KKCFRO CN(C)c1ccc(/C=C2\C[N@H+](C)CC3=C2OC(N)=C(c2nc(-c4ccc(Cl)cc4)no2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071334783 562719628 /nfs/dbraw/zinc/71/96/28/562719628.db2.gz BGYBIHYGAMQNDU-CUPRHGITSA-N 1 0 595.147 6.246 1 10 KKCFRO CC[N@H+](CCOc1no[n+]([O-])c1-c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071359435 562720087 /nfs/dbraw/zinc/72/00/87/562720087.db2.gz NFFNDYMGLTYYDL-UHFFFAOYSA-N 1 0 532.000 5.527 1 10 KKCFRO Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)cc1OCc1c(F)ccc(F)c1Cl ZINC000072182637 562732843 /nfs/dbraw/zinc/73/28/43/562732843.db2.gz MRXRQVJWPLAKHY-OAQYLSRUSA-N 1 0 527.015 5.542 1 10 KKCFRO Clc1ccc(-c2ccc(C3=NO[C@H](c4ccncc4)N3Cc3ccc(N4CC[NH2+]CC4)cc3)o2)cc1 ZINC000084653930 562747033 /nfs/dbraw/zinc/74/70/33/562747033.db2.gz HFVCVGVPUULPLF-MUUNZHRXSA-N 1 0 500.002 5.297 1 10 KKCFRO CC[NH+](CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1 ZINC000084687813 562749037 /nfs/dbraw/zinc/74/90/37/562749037.db2.gz VAEBUOVUQWFZTP-XHPQRKPJSA-N 1 0 547.702 5.704 1 10 KKCFRO NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCCCC5)cc4)C3=O)cc2)cc1 ZINC000084688104 562749091 /nfs/dbraw/zinc/74/90/91/562749091.db2.gz NXIXNDMLAZRLJI-HFTWOUSFSA-N 1 0 573.740 6.238 1 10 KKCFRO CN1CC[NH+](CCCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084688386 562749181 /nfs/dbraw/zinc/74/91/81/562749181.db2.gz OFPUGBCEJZJYJD-WMMMYUQOSA-N 1 0 616.809 5.780 1 10 KKCFRO CN1CC[NH+](CCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084703523 562749772 /nfs/dbraw/zinc/74/97/72/562749772.db2.gz OVHBVEUVOCMYEV-IADYIPOJSA-N 1 0 602.782 5.390 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccccc4C(N)=O)cc3)SC2=S)cc1 ZINC000084729842 562751542 /nfs/dbraw/zinc/75/15/42/562751542.db2.gz MDYNTIDLFXKAMW-OOAXWGSJSA-N 1 0 561.729 6.094 1 10 KKCFRO CC1(C)c2ccccc2[N+](CCCc2ccccc2)=C1/C=C/C=C1/N(CCCc2ccccc2)c2ccccc2C1(C)C ZINC000084742007 562752214 /nfs/dbraw/zinc/75/22/14/562752214.db2.gz JZRARWAVGWQOTL-UHFFFAOYSA-N 1 0 565.825 9.566 1 10 KKCFRO CC[NH+](CC)C[C@H]1S[C@@H](c2ccccc2O)N(NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)C1=O ZINC000095536632 562753986 /nfs/dbraw/zinc/75/39/86/562753986.db2.gz FUJQYCPJLIJDIC-UYHPJTEGSA-N 1 0 777.539 6.913 1 10 KKCFRO CC[NH+](CC)C[C@@H]1S[C@@H](c2ccccc2O)N(NC(=O)c2ccc(-n3c(=O)c4cc(Br)cc(Br)c4nc3-c3ccccc3)cc2)C1=O ZINC000095536633 562753994 /nfs/dbraw/zinc/75/39/94/562753994.db2.gz FUJQYCPJLIJDIC-YTWZBVJHSA-N 1 0 777.539 6.913 1 10 KKCFRO COc1cc(-c2ccccc2CN2c3ccc(N4CC[NH2+]CC4)cc3Cc3cc(-c4ccc(Cl)cc4)oc3C2=O)ccn1 ZINC000096270549 562793236 /nfs/dbraw/zinc/79/32/36/562793236.db2.gz WGMIYGDWZXOMOW-UHFFFAOYSA-N 1 0 591.111 6.831 1 10 KKCFRO O=C(c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1)[N+]1=NC(=S)SC1c1ccc(Cl)cc1 ZINC000103204141 562816309 /nfs/dbraw/zinc/81/63/09/562816309.db2.gz KKVVNLPSCDATSS-UHFFFAOYSA-O 1 0 554.076 6.094 1 10 KKCFRO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)C=CCN8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000103240073 562819343 /nfs/dbraw/zinc/81/93/43/562819343.db2.gz XHINMKYMJPJTSG-DOOJHXRUSA-N 1 0 628.817 6.740 1 10 KKCFRO COc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CC[NH+](C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105548 562874966 /nfs/dbraw/zinc/87/49/66/562874966.db2.gz SHCXHKHACONKEG-IADYIPOJSA-N 1 0 575.756 5.910 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105699 562874991 /nfs/dbraw/zinc/87/49/91/562874991.db2.gz IGIIDZQPOADMJM-QLTSDVKISA-N 1 0 601.838 7.199 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc3ccccc3c2)ccc1O ZINC000207787032 562876794 /nfs/dbraw/zinc/87/67/94/562876794.db2.gz CPUHEYRYKNBPMO-UHFFFAOYSA-N 1 0 560.119 7.424 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc(C(F)(F)F)c2)ccc1O ZINC000207786974 562876811 /nfs/dbraw/zinc/87/68/11/562876811.db2.gz QURGWXPORMNZSL-UHFFFAOYSA-N 1 0 578.056 7.290 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cccc(Cl)c2Cl)ccc1O ZINC000222311822 562879805 /nfs/dbraw/zinc/87/98/05/562879805.db2.gz FBCXCXWDAGLEIR-UHFFFAOYSA-N 1 0 578.949 7.578 1 10 KKCFRO Cn1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)cc(NCc2ccc(N3CC[NH+](C)CC3)cc2)c1=O ZINC000299837461 562887465 /nfs/dbraw/zinc/88/74/65/562887465.db2.gz ONHQYKGLUMORJM-UHFFFAOYSA-N 1 0 619.741 5.229 1 10 KKCFRO CCN1c2ccc(Br)cc2S/C1=C\C=C\c1sc2cc(Br)ccc2[n+]1CC ZINC000299844619 562889381 /nfs/dbraw/zinc/88/93/81/562889381.db2.gz KYZYFJGXRDPFAS-UHFFFAOYSA-N 1 0 523.339 7.221 1 10 KKCFRO CCN1c2cc(OCCCO[N+](=O)[O-])ccc2S/C1=C\C=C\c1sc2ccc(OCCCO[N+](=O)[O-])cc2[n+]1CC ZINC000473110968 562898574 /nfs/dbraw/zinc/89/85/74/562898574.db2.gz YSMULSMNMDIKDF-UHFFFAOYSA-N 1 0 603.699 5.650 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@@H]3CCO[C@@]4(CCCCC45CCCC5)C3)cc2)cc1O ZINC000085569128 565144859 /nfs/dbraw/zinc/14/48/59/565144859.db2.gz XIYAGSHDOPXCTG-XCMNQPHHSA-N 1 0 649.828 8.465 1 10 biogenic,in-vitro KKCFRO CNC(=[NH2+])N[C@@H]1CCC[C@H](Oc2cc(CC[C@H]3C[C@@H](OC(C)=O)C[C@@H](c4cc(O)c(O)c(OCCc5cccnc5)c4)O3)ccc2O)C1 ZINC000085597228 565156757 /nfs/dbraw/zinc/15/67/57/565156757.db2.gz FMRKFUSZDDLWNK-IPNCMXSSSA-N 1 0 662.784 5.038 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625432 565159014 /nfs/dbraw/zinc/15/90/14/565159014.db2.gz HJYLTQVUZGHKNJ-FREGXXQWSA-N 1 0 601.696 5.442 1 10 biogenic,in-vitro KKCFRO CCOCCC[NH2+]CC[C@@H]1CC=C[C@@H](c2cc([C@@H]3CC[C@H]4[C@@H](O)C[C@@H](c5cc(O)c(O)c(OC)c5Cc5cc[nH]c5)O[C@H]4C3)ccc2O)C1 ZINC000085596332 291942941 /nfs/dbraw/zinc/94/29/41/291942941.db2.gz CRVQNGKUIGSOML-UFJJBVSSSA-N 1 0 673.871 6.748 1 10 biogenic,in-vitro KKCFRO CCC(=Cc1sc2cc(C=Cc3ccccc3)ccc2[n+]1CC)C=C1Sc2cc(C)c(C)cc2N1CC ZINC000001803778 561679463 /nfs/dbraw/zinc/67/94/63/561679463.db2.gz CKVANKOEGHJGFB-CCEZHUSRSA-N 1 0 523.791 9.263 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1 ZINC000003923853 561686204 /nfs/dbraw/zinc/68/62/04/561686204.db2.gz YSNYDDHHZGWFBH-AREMUKBSSA-N 1 0 552.697 5.030 1 10 KKCFRO NC(=[NH2+])c1ccc2scc([C@@H](Cc3ccc(N)cc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3)c2c1 ZINC000014950903 561745873 /nfs/dbraw/zinc/74/58/73/561745873.db2.gz HXTWFGLEAQUYRO-RUZDIDTESA-N 1 0 530.657 6.071 1 10 KKCFRO CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](C[n+]4ccn(Cc5ccc(OC(=O)C(C)(C)C)cc5)c4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1 ZINC000026666750 561811409 /nfs/dbraw/zinc/81/14/09/561811409.db2.gz AXNIOQKNIJKLPS-BAOFOTJISA-N 1 0 722.690 6.098 1 10 KKCFRO CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026839213 561825273 /nfs/dbraw/zinc/82/52/73/561825273.db2.gz XJEFUOGBCMXHBZ-UHFFFAOYSA-N 1 0 504.612 5.573 1 10 KKCFRO CCCOC(=O)CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000026843773 561826143 /nfs/dbraw/zinc/82/61/43/561826143.db2.gz LPFBWSPAAHQDMQ-UHFFFAOYSA-N 1 0 549.649 5.475 1 10 KKCFRO CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000026938501 561827794 /nfs/dbraw/zinc/82/77/94/561827794.db2.gz WVUCCWUWDROUIO-UHFFFAOYSA-N 1 0 505.640 6.322 1 10 KKCFRO O=C1OC2(c3ccc(NC(=S)Nc4ccc([C@H]5C[NH2+]CCc6cc(O)c(O)cc65)cc4)cc31)c1ccc(O)cc1Oc1cc(O)ccc12 ZINC000026958211 561829317 /nfs/dbraw/zinc/82/93/17/561829317.db2.gz KWGVYZBWQPYGEM-HHHXNRCGSA-N 1 0 659.720 6.164 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)c(Cl)c2)c1O ZINC000028008024 561896020 /nfs/dbraw/zinc/89/60/20/561896020.db2.gz BLFKGJJQUFPPRF-UHFFFAOYSA-N 1 0 500.857 8.153 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)c(Cl)c2)c1O ZINC000028014010 561896981 /nfs/dbraw/zinc/89/69/81/561896981.db2.gz YRFSPDDPLPCSKR-UHFFFAOYSA-N 1 0 516.856 7.391 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2c(F)c(F)c(F)c(F)c2F)c1O ZINC000028091583 561899900 /nfs/dbraw/zinc/89/99/00/561899900.db2.gz NNGBKNMEAULVEJ-UHFFFAOYSA-N 1 0 521.917 7.542 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)cc(-c2ccccc2)c1O ZINC000028759757 561957654 /nfs/dbraw/zinc/95/76/54/561957654.db2.gz BLKMNJPFMSMRQH-UHFFFAOYSA-N 1 0 616.475 8.380 1 10 KKCFRO COc1ccc(CC[NH2+]Cc2ccc3n2-c2ccccc2S[C@H]3C2=CCC(OC)(OC)C=C2)cc1OC ZINC000028757455 561956832 /nfs/dbraw/zinc/95/68/32/561956832.db2.gz UIKNCHTVDFBRTA-LJAQVGFWSA-N 1 0 518.679 5.849 1 10 KKCFRO CC1(CCCC[NH+]2CCN(c3nccs3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029216585 562006622 /nfs/dbraw/zinc/00/66/22/562006622.db2.gz QTIJGSLZGXNTKG-UHFFFAOYSA-N 1 0 543.737 6.244 1 10 KKCFRO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N3CCN(c4ccccc4)CC3)cc2)cc1 ZINC000034802857 562042243 /nfs/dbraw/zinc/04/22/43/562042243.db2.gz LWMGDYFLCTUAOJ-UHFFFAOYSA-N 1 0 596.904 8.291 1 10 KKCFRO O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000040861407 562080821 /nfs/dbraw/zinc/08/08/21/562080821.db2.gz GHDRIBMPCVSHTI-RUZDIDTESA-N 1 0 526.508 5.508 1 10 KKCFRO CC[N@H+](CCNC(=S)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045287427 562660255 /nfs/dbraw/zinc/66/02/55/562660255.db2.gz RLLMVIXWAAPCMT-UHFFFAOYSA-N 1 0 506.075 6.146 1 10 KKCFRO CC[NH+](CC)CCc1ccc2c(=O)cc(CCc3cccc(F)c3F)n(CC(=O)N(C)Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)c2c1 ZINC000049605532 562666007 /nfs/dbraw/zinc/66/60/07/562666007.db2.gz SQJKFYIVKOKGQO-UHFFFAOYSA-N 1 0 689.769 8.294 1 10 KKCFRO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(N(C)CC[NH+](C)C)n3)CC2(C)C)cc1 ZINC000049767962 562677741 /nfs/dbraw/zinc/67/77/41/562677741.db2.gz NVWVRCMWQTVYHD-UHFFFAOYSA-N 1 0 559.803 5.938 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(=NN)nc(Nc5ccccc5)[nH]4)cc3)c2c1 ZINC000049777011 562679553 /nfs/dbraw/zinc/67/95/53/562679553.db2.gz LYONNGHGTZAEOI-UHFFFAOYSA-N 1 0 550.026 6.751 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(N)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049777336 562679904 /nfs/dbraw/zinc/67/99/04/562679904.db2.gz VRJVIPQOZFSYAE-UHFFFAOYSA-N 1 0 535.011 7.048 1 10 KKCFRO CCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5[nH+]c5ccc(OC)cc54)cc3)n2)CC1 ZINC000049836494 562687933 /nfs/dbraw/zinc/68/79/33/562687933.db2.gz GQOHPMBUPYHDSZ-UHFFFAOYSA-N 1 0 650.162 7.747 1 10 KKCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCCNCC[NH2+]CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000049938398 562695282 /nfs/dbraw/zinc/69/52/82/562695282.db2.gz OJCIURKEGYVWJE-UHFFFAOYSA-N 1 0 634.736 5.399 1 10 KKCFRO [O-]c1c(C[NH2+]CCCCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053229889 562696639 /nfs/dbraw/zinc/69/66/39/562696639.db2.gz DSVGABQSFGDRNF-UHFFFAOYSA-N 1 0 573.225 9.124 1 10 KKCFRO [O-]c1c(C[NH2+]CCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246942 562696978 /nfs/dbraw/zinc/69/69/78/562696978.db2.gz WBQRDKIQMPMEDD-UHFFFAOYSA-N 1 0 531.144 7.953 1 10 KKCFRO CN(C=Cc1n(CCc2ccccc2)c2cc(-c3nc4ccccc4s3)ccc2[n+]1-c1ccccc1)c1ccccc1 ZINC000066122748 562712364 /nfs/dbraw/zinc/71/23/64/562712364.db2.gz MLEAVXAFICKYRI-UHFFFAOYSA-N 1 0 563.750 8.545 1 10 KKCFRO O=C(c1ccc(-c2cccc(C[NH+]3CCCC3)c2)s1)N1N=C(c2cccnc2)C[C@@H]1c1ccccc1O ZINC000071341316 562719925 /nfs/dbraw/zinc/71/99/25/562719925.db2.gz MODIKXRYJSEPRD-AREMUKBSSA-N 1 0 508.647 6.103 1 10 KKCFRO C[C@H]([NH3+])c1ccc(N2CCC(c3nc(-c4cccc(C(F)(F)F)c4)c(-c4ccncc4)n3C)CC2)cc1 ZINC000084394865 562742944 /nfs/dbraw/zinc/74/29/44/562742944.db2.gz VXSQHTHAPJMEKT-IBGZPJMESA-N 1 0 505.588 6.572 1 10 KKCFRO CC[NH+](CC)CCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4cccc(C(N)=O)c4)cc3)SC2=S)cc1 ZINC000084705108 562749873 /nfs/dbraw/zinc/74/98/73/562749873.db2.gz NLCKRIHHGRSPJW-ITYLOYPMSA-N 1 0 547.702 5.704 1 10 KKCFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095868981 562789913 /nfs/dbraw/zinc/78/99/13/562789913.db2.gz MCGBAAIIZRDNLV-WTBTXGFSSA-N 1 0 596.772 5.164 1 10 KKCFRO Clc1ccc(Cn2c(/C=C/[C@@H]3CC[N@H+](CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1 ZINC000140352981 562833006 /nfs/dbraw/zinc/83/30/06/562833006.db2.gz XDLPKLHZFXXHFQ-MKGTUJQCSA-N 1 0 512.923 7.416 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169312144 562855262 /nfs/dbraw/zinc/85/52/62/562855262.db2.gz UTKHPWKBTQSDGT-YADHBBJMSA-N 1 0 650.175 7.473 1 10 KKCFRO COc1cc(NS(=O)(=O)CCCS(=O)(=O)Nc2ccc(Nc3c4ccccc4nc4c3OC=CC4)c(OC)c2)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000169331256 562858921 /nfs/dbraw/zinc/85/89/21/562858921.db2.gz RKSPNXVYDXLYES-UHFFFAOYSA-N 1 0 802.935 8.463 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105676 562874969 /nfs/dbraw/zinc/87/49/69/562874969.db2.gz NNKNPEWLVHBFPG-HFTWOUSFSA-N 1 0 613.727 6.920 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2ccc(Cl)cc2Cl)ccc1O ZINC000207782965 562876801 /nfs/dbraw/zinc/87/68/01/562876801.db2.gz NGGZHFTWSXZZMZ-UHFFFAOYSA-N 1 0 578.949 7.578 1 10 KKCFRO CCCCN1c2ccc(Br)cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCC)c2ccc(Br)cc2C1(C)C ZINC000299844578 562889356 /nfs/dbraw/zinc/88/93/56/562889356.db2.gz HIERQYWMKRASLH-UHFFFAOYSA-N 1 0 599.475 9.426 1 10 KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCCC2)ccc1O ZINC000085625345 565158256 /nfs/dbraw/zinc/15/82/56/565158256.db2.gz ZKDHQUPWFRVWOA-AOAHCQAQSA-N 1 0 695.853 7.274 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)c(CO)c([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c([C@@H]5C=CC[C@H]6C[C@H]7[NH2+]CCCC7=C[C@@H]56)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596293 291963983 /nfs/dbraw/zinc/96/39/83/291963983.db2.gz DEZYDUCVUPLUSG-IJGUZQKTSA-N 1 0 681.850 6.142 1 10 biogenic,in-vitro KKCFRO CCC(=Cc1sc2ccc(C=Cc3ccccc3)cc2[n+]1CC)C=C1Sc2ccc(C)cc2N1CC ZINC000001804023 561679523 /nfs/dbraw/zinc/67/95/23/561679523.db2.gz YEDFZBIVVPDCKB-CCEZHUSRSA-N 1 0 509.764 8.955 1 10 KKCFRO [NH3+]CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026836047 561824392 /nfs/dbraw/zinc/82/43/92/561824392.db2.gz CZDXKUBSCMITLT-UHFFFAOYSA-N 1 0 507.616 5.691 1 10 KKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccc(I)cc21 ZINC000026841397 561825920 /nfs/dbraw/zinc/82/59/20/561825920.db2.gz GJMRKFBOQXQBOD-UHFFFAOYSA-N 1 0 519.364 5.116 1 10 KKCFRO CS(=O)(=O)c1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026935427 561827517 /nfs/dbraw/zinc/82/75/17/561827517.db2.gz RUJYLPPNGFFHRH-UHFFFAOYSA-N 1 0 503.605 5.336 1 10 KKCFRO CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026935783 561827554 /nfs/dbraw/zinc/82/75/54/561827554.db2.gz LOCMHYSGRVRAHJ-UHFFFAOYSA-N 1 0 518.639 5.963 1 10 KKCFRO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1 ZINC000026938644 561827811 /nfs/dbraw/zinc/82/78/11/561827811.db2.gz AFTSFDCNUIYOOI-UHFFFAOYSA-N 1 0 520.655 6.421 1 10 KKCFRO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1 ZINC000026938656 561827839 /nfs/dbraw/zinc/82/78/39/561827839.db2.gz WOOKLDRRYNXFGF-UHFFFAOYSA-N 1 0 506.628 6.031 1 10 KKCFRO Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(NN=Nc2ccc(C(=O)OCC[NH+]3CCCCC3)cc2)cc1 ZINC000027097786 561838265 /nfs/dbraw/zinc/83/82/65/561838265.db2.gz YFUDXZZEOZZFDB-UHFFFAOYSA-N 1 0 698.849 8.973 1 10 KKCFRO CNC(=O)OCc1ncn(CCCc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)c1COC(=O)NC ZINC000027546450 561866753 /nfs/dbraw/zinc/86/67/53/561866753.db2.gz CXGPECKPQHLZPD-UHFFFAOYSA-N 1 0 552.635 5.673 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(OC)c(OC)c2)c1O ZINC000028015163 561897136 /nfs/dbraw/zinc/89/71/36/561897136.db2.gz CMHXIMNECLGRGQ-UHFFFAOYSA-N 1 0 508.018 6.102 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000028021487 561898486 /nfs/dbraw/zinc/89/84/86/561898486.db2.gz WLGVMVDPDWYHKY-UHFFFAOYSA-N 1 0 515.963 7.103 1 10 KKCFRO COc1ccc([C@]2(O)Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000028466204 561926295 /nfs/dbraw/zinc/92/62/95/561926295.db2.gz ITXYEUNPGJRVRO-LJAQVGFWSA-N 1 0 502.636 5.135 1 10 KKCFRO CN(C)c1ccc([C@@H](CNC(=O)Nc2cc(Cl)cc(Cl)c2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000028520436 561928928 /nfs/dbraw/zinc/92/89/28/561928928.db2.gz ZOHITTAFJLGDNH-AREMUKBSSA-N 1 0 518.533 5.873 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(C(=O)c5ccccc5)ccc4[nH]3)n2)ccc1O ZINC000028759872 561957683 /nfs/dbraw/zinc/95/76/83/561957683.db2.gz ZIMYSKHKWSRHSR-UHFFFAOYSA-N 1 0 575.595 6.637 1 10 KKCFRO C[NH+](CCCNC(=O)c1cccc2nc3c(ccc4ccccc43)nc21)CCCNC(=O)c1cccc2nc3c(ccc4ccccc43)nc21 ZINC000028766158 561959746 /nfs/dbraw/zinc/95/97/46/561959746.db2.gz CODGFMGTADPYOL-UHFFFAOYSA-N 1 0 657.778 7.058 1 10 KKCFRO Fc1ccc(Cn2c3ccccc3nc2NC2CC[NH+](CCC=C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000029560341 562032971 /nfs/dbraw/zinc/03/29/71/562032971.db2.gz JSCLJZVGHCMTPS-UHFFFAOYSA-N 1 0 556.729 7.721 1 10 KKCFRO Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)cc1OCc1c(Cl)cccc1Cl ZINC000038751047 562072320 /nfs/dbraw/zinc/07/23/20/562072320.db2.gz STWHREOANIRLRZ-JOCHJYFZSA-N 1 0 525.480 5.917 1 10 KKCFRO C[NH+](CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2)CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000044031797 562651617 /nfs/dbraw/zinc/65/16/17/562651617.db2.gz MOVWBVLCQRSBCB-UHFFFAOYSA-N 1 0 605.694 6.151 1 10 KKCFRO CCCCCn1c(/C=C/C=C2/N(CC)c3cc(Cl)c(Cl)cc3N2CCCCC)[n+](CC)c2cc(Cl)c(Cl)cc21 ZINC000049745043 562673649 /nfs/dbraw/zinc/67/36/49/562673649.db2.gz MCQQYVVJGNEOPK-UHFFFAOYSA-N 1 0 609.493 10.144 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccccc5)nc(NC5CCCC5)n4)cc3)c2c1 ZINC000049775202 562678943 /nfs/dbraw/zinc/67/89/43/562678943.db2.gz RRHXRXBKGCZJPH-UHFFFAOYSA-N 1 0 603.130 8.820 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(Nc5ccc(F)cc5)nc(N5CCN(C)CC5)n4)cc3)c2c1 ZINC000049777407 562679976 /nfs/dbraw/zinc/67/99/76/562679976.db2.gz NTQJIBKRVBWLSC-UHFFFAOYSA-N 1 0 636.135 7.357 1 10 KKCFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3C(c3ccccc3)(c3ccccc3)c3ccccc3)CC4)c2)CC1 ZINC000072147857 562729845 /nfs/dbraw/zinc/72/98/45/562729845.db2.gz ASPGNMNPVXBVLZ-UHFFFAOYSA-N 1 0 730.795 6.772 1 10 KKCFRO CC1=[NH+]N(c2cccc(Cl)c2)[C@]2(SCC(=O)N2c2nc3ccccc3s2)/C1=C\c1ccc(N(C)C)cc1 ZINC000073293802 562737591 /nfs/dbraw/zinc/73/75/91/562737591.db2.gz DWJGTLCWKUBNEV-WZDMNQRASA-N 1 0 546.121 6.729 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(C(=O)NC(C)C)nc3C)CC2)cc1 ZINC000082156766 562740773 /nfs/dbraw/zinc/74/07/73/562740773.db2.gz MHRDZBYZHQYFBK-AREMUKBSSA-N 1 0 600.808 5.228 1 10 KKCFRO O=C1/C(=C\c2cn(C[C@@H](O)C[NH+]3CCCCC3)c3ccccc23)c2ccccc2N1c1c(Cl)cccc1Cl ZINC000095553652 562760975 /nfs/dbraw/zinc/76/09/75/562760975.db2.gz DJABJRMXDITREC-BRZNVLFUSA-N 1 0 546.498 7.014 1 10 KKCFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095795943 562789131 /nfs/dbraw/zinc/78/91/31/562789131.db2.gz MCGBAAIIZRDNLV-SQJKUQPUSA-N 1 0 596.772 5.164 1 10 KKCFRO O=C(c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1)[N+]1=NC(=S)SC1c1ccccc1 ZINC000103202944 562816210 /nfs/dbraw/zinc/81/62/10/562816210.db2.gz HLQHPCUKAIDHMQ-UHFFFAOYSA-O 1 0 519.631 5.441 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)c5ccccc5)CC4)cc3)c2c1 ZINC000169306807 562853635 /nfs/dbraw/zinc/85/36/35/562853635.db2.gz NBFVRRYLYJXXMO-UHFFFAOYSA-N 1 0 523.036 6.756 1 10 KKCFRO CN(C)C(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CC[NH+](C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105481 562874962 /nfs/dbraw/zinc/87/49/62/562874962.db2.gz VNQDDDXWQSBTRK-WMMMYUQOSA-N 1 0 616.809 5.603 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2c(C)cc(C)cc2C)ccc1O ZINC000207796802 562876813 /nfs/dbraw/zinc/87/68/13/562876813.db2.gz ZWSOTLGCSPWWFG-UHFFFAOYSA-N 1 0 552.140 7.196 1 10 KKCFRO CCCCN1c2cc(Br)ccc2S/C1=C\C=C\c1sc2ccc(Br)cc2[n+]1CCCC ZINC000299844570 562889355 /nfs/dbraw/zinc/88/93/55/562889355.db2.gz GSWOSUJLNOUXOA-UHFFFAOYSA-N 1 0 579.447 8.781 1 10 KKCFRO C(=C/c1sc2ccccc2[n+]1CCCc1ccccc1)\C=C1/Sc2ccccc2N1CCCc1ccccc1 ZINC000299844677 562889373 /nfs/dbraw/zinc/88/93/73/562889373.db2.gz QOSSVYJEWRROJG-UHFFFAOYSA-N 1 0 545.797 8.921 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)ccc1O ZINC000299860826 562893063 /nfs/dbraw/zinc/89/30/63/562893063.db2.gz HGDDMPCQDKBMQV-UHFFFAOYSA-N 1 0 636.302 9.641 1 10 KKCFRO COc1ccc(C[C@@H]2c3ccc(N(C)Cc4ccccc4)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474609999 562905796 /nfs/dbraw/zinc/90/57/96/562905796.db2.gz YVYAVDPMYGWSTE-JGCGQSQUSA-N 1 0 549.715 5.799 1 10 KKCFRO COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c([C@H]5C=CC[C@@H](CC[NH2+]C6CCCCC6)C5)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596359 565155358 /nfs/dbraw/zinc/15/53/58/565155358.db2.gz MFJNQQLDNOGNQR-RXTMCGENSA-N 1 0 669.883 7.654 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O ZINC000085625317 565158222 /nfs/dbraw/zinc/15/82/22/565158222.db2.gz TUYJLFIJALKFPK-ZWCNPRETSA-N 1 0 651.756 5.952 1 10 biogenic,in-vitro KKCFRO COc1cc2c3cc1-c1c(O)c4c(cc1OC)CC[N@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C=O)C=C2OC ZINC000095912497 565181925 /nfs/dbraw/zinc/18/19/25/565181925.db2.gz ANFCLBKOBMSSLU-URLMMPGGSA-N 1 0 620.702 6.360 1 10 biogenic,in-vitro KKCFRO CCCCC[C@H](C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH3+])c1)c1cc(O)c(O)c(OCc2cccc(O)c2)c1 ZINC000085625483 291932191 /nfs/dbraw/zinc/93/21/91/291932191.db2.gz MQAATIMVLNZSFX-YIXXDRMTSA-N 1 0 567.679 5.390 1 10 biogenic,in-vitro KKCFRO COc1cc(CCC(=O)CC(=O)C2=C(CNC3=[NH+]CC=C3Cc3ccc(O)c(O)c3)Cc3[nH]ccc3[C@H]2C[C@H](O)CCc2cccc(O)c2)ccc1O ZINC000085626929 291968077 /nfs/dbraw/zinc/96/80/77/291968077.db2.gz JCVOZGYQZJDPHV-YFADHYBBSA-N 1 0 717.819 6.090 1 10 biogenic,in-vitro KKCFRO COC(=O)c1cnc2n1CCc1ccccc1C2=C1CC[NH+](CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1 ZINC000003937143 561688598 /nfs/dbraw/zinc/68/85/98/561688598.db2.gz TULGGJGJQXESOO-UHFFFAOYSA-N 1 0 584.720 6.493 1 10 investigational KKCFRO N=C(NC(N)=[NH2+])Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000004774219 561695315 /nfs/dbraw/zinc/69/53/15/561695315.db2.gz CYPLVKZHGSOYBG-UHFFFAOYSA-N 1 0 548.567 5.514 1 10 KKCFRO CC(C)C[NH+]1CCC(c2nc(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)c(-c3ccccc3)[nH]2)CC1 ZINC000013641303 561722166 /nfs/dbraw/zinc/72/21/66/561722166.db2.gz REKGBSFMGZYROU-UHFFFAOYSA-N 1 0 520.703 5.097 1 10 KKCFRO COc1ccc([C@H]2Sc3ccccc3-n3c(C[N@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651959 561723076 /nfs/dbraw/zinc/72/30/76/561723076.db2.gz CBYMXYAXIYJQBO-WJOKGBTCSA-N 1 0 530.690 6.381 1 10 KKCFRO CC1(CCCC[N@@H+]2CCc3ccccc3C2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755459 561727099 /nfs/dbraw/zinc/72/70/99/561727099.db2.gz LSAGISHFMIGCGN-UHFFFAOYSA-N 1 0 507.678 7.024 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc(Cl)cc2)c1 ZINC000013863505 561735054 /nfs/dbraw/zinc/73/50/54/561735054.db2.gz STBITGWQRNYHAS-NVQSTNCTSA-N 1 0 502.406 5.241 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C[C@@H]3[NH2+]CCc4cc(O)c(O)cc43)cc2)cc1 ZINC000014115297 561736721 /nfs/dbraw/zinc/73/67/21/561736721.db2.gz YSNYDDHHZGWFBH-SANMLTNESA-N 1 0 552.697 5.030 1 10 KKCFRO CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026836543 561824500 /nfs/dbraw/zinc/82/45/00/561824500.db2.gz PYSHRBYYCSVOJO-UHFFFAOYSA-N 1 0 532.666 6.353 1 10 KKCFRO CC(=O)Nc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000026939894 561827913 /nfs/dbraw/zinc/82/79/13/561827913.db2.gz QGSNICRDRDDUBN-UHFFFAOYSA-N 1 0 510.619 6.508 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(Sc2ccc(Cl)cc2)c1O ZINC000028003471 561895056 /nfs/dbraw/zinc/89/50/56/561895056.db2.gz OGDQKDUNPNPDDB-UHFFFAOYSA-N 1 0 514.478 7.222 1 10 KKCFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(N(Cc3ccc(F)c(F)c3)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000028525972 561931779 /nfs/dbraw/zinc/93/17/79/561931779.db2.gz UBJZWMCHUBXPJC-RIYZIHGNSA-N 1 0 598.616 6.964 1 10 KKCFRO Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@@H](CNC(=O)C2CCC(C[NH3+])CC2)Nc2ccccc2C(=O)c2ccccc2)cc1 ZINC000028704581 561948812 /nfs/dbraw/zinc/94/88/12/561948812.db2.gz ACXJRGZNKVVUCQ-MIBGPUDPSA-N 1 0 670.854 7.407 1 10 KKCFRO O=C(Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1)c1cc(Br)sc1Br ZINC000028765418 561959521 /nfs/dbraw/zinc/95/95/21/561959521.db2.gz QEFXGWYLORXXQC-UHFFFAOYSA-N 1 0 543.325 5.423 1 10 KKCFRO CCOC(=O)COc1ccc(C(=O)c2cc(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c2)c(Cl)c1Cl ZINC000029338660 562014779 /nfs/dbraw/zinc/01/47/79/562014779.db2.gz MPLOVWZVMVSZEX-UHFFFAOYSA-N 1 0 535.468 5.064 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@@H]3CCOC4(CCCCC4)C3)cc2)cc1O ZINC000085569164 560069976 /nfs/dbraw/zinc/06/99/76/560069976.db2.gz LPYNMYXLADMBIK-HSBSSIIGSA-N 1 0 595.736 7.295 1 10 biogenic,in-vitro KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@@H]3CCOC4(CCCC4)C3)cc2)cc1O ZINC000085569174 560069995 /nfs/dbraw/zinc/06/99/95/560069995.db2.gz YMUZGGVRACZLGW-HEAKDJBOSA-N 1 0 581.709 6.905 1 10 biogenic,in-vitro KKCFRO CC[NH+](CC)CCn1c2ccc([C@@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049113100 562664613 /nfs/dbraw/zinc/66/46/13/562664613.db2.gz ISFFVEFJUZTAIA-SANMLTNESA-N 1 0 511.670 5.120 1 10 KKCFRO CCCCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)cc2)n1 ZINC000049780250 562681552 /nfs/dbraw/zinc/68/15/52/562681552.db2.gz CHLNZJZXCZLXKI-UHFFFAOYSA-N 1 0 591.119 8.678 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(OC(F)(F)F)cc4)cc3)CC2)c(OC)c1 ZINC000049918053 562694357 /nfs/dbraw/zinc/69/43/57/562694357.db2.gz IPDVXKSFMATBHF-UHFFFAOYSA-N 1 0 600.638 5.187 1 10 KKCFRO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)NCCC[NH2+]Cc4ccc(N(C)C)cc4)c3Cl)c2n1 ZINC000049938051 562695067 /nfs/dbraw/zinc/69/50/67/562695067.db2.gz RPTWRNWTHQAXPI-UHFFFAOYSA-N 1 0 672.679 5.848 1 10 KKCFRO [O-]c1c(C[NH2+]CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246939 562696918 /nfs/dbraw/zinc/69/69/18/562696918.db2.gz RQFGTWJDZSXAGU-UHFFFAOYSA-N 1 0 517.117 7.563 1 10 KKCFRO COCCOc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1 ZINC000082155314 562740512 /nfs/dbraw/zinc/74/05/12/562740512.db2.gz DBIYOXJHYGPARD-RUZDIDTESA-N 1 0 577.745 5.246 1 10 KKCFRO COc1ccc(C2=N[C@H](N)OC(c3ccc(Nc4c5ccccc5[nH+]c5ccccc54)cc3)=C2)cc1OC ZINC000084688613 562749235 /nfs/dbraw/zinc/74/92/35/562749235.db2.gz ZKWVJBZWCCVQOR-HKBQPEDESA-N 1 0 502.574 6.252 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(Cl)cc4)cc3)SC2=S)cc1 ZINC000084729839 562751576 /nfs/dbraw/zinc/75/15/76/562751576.db2.gz DCQQCXFLALOWFO-OOAXWGSJSA-N 1 0 553.149 7.649 1 10 KKCFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753098 562788904 /nfs/dbraw/zinc/78/89/04/562788904.db2.gz ZFFZXEWYNKASTE-NULUGNBJSA-N 1 0 593.731 5.699 1 10 KKCFRO Cc1cc(=NCC[NH+]=c2cc(C)c3c(o2)C(=NNc2cccc4ccccc42)C(=O)C=C3)oc2c1C=CC(=O)C2=NNc1cccc2ccccc21 ZINC000098083218 562805387 /nfs/dbraw/zinc/80/53/87/562805387.db2.gz SLERZUZWNCZJNQ-FURGGVFOSA-N 1 0 684.756 10.846 1 10 KKCFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1OC ZINC000137393128 562831447 /nfs/dbraw/zinc/83/14/47/562831447.db2.gz OYNLGCAQMCPMDH-UHFFFAOYSA-N 1 0 564.638 5.285 1 10 KKCFRO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(CN5C[C@@H](C)[NH2+][C@@H](C)C5)c4)c3)CC2)nn1C ZINC000168624746 562851488 /nfs/dbraw/zinc/85/14/88/562851488.db2.gz GMTGEEMBGWOFAJ-JFAUGGILSA-N 1 0 669.802 5.081 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(N4CCN(C(=O)C5CCCCC5)CC4)cc3)c2c1 ZINC000169306806 562853651 /nfs/dbraw/zinc/85/36/51/562853651.db2.gz CNATXOKKQTXIQJ-UHFFFAOYSA-N 1 0 529.084 7.023 1 10 KKCFRO Cc1cc(CN2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000203662693 562874013 /nfs/dbraw/zinc/87/40/13/562874013.db2.gz NALUHFIXAFGMBH-UHFFFAOYSA-N 1 0 667.813 9.124 1 10 KKCFRO COc1cc(-c2c3c(c(=O)oc4c3cc(OC)c([O-])c4C[NH+](C)C)n3ccc4cc(O)c(OC)cc4c23)ccc1O ZINC000299825755 562883646 /nfs/dbraw/zinc/88/36/46/562883646.db2.gz JUHDKRDWFHOFEV-UHFFFAOYSA-N 1 0 556.571 5.223 1 10 KKCFRO CCCCN1c2ccccc2S/C1=C\C(\C=C\c1ccccc1)=C\c1sc2ccccc2[n+]1CCCC ZINC000299844585 562889360 /nfs/dbraw/zinc/88/93/60/562889360.db2.gz HZZRHAYBMHLMRQ-QZQOTICOSA-N 1 0 523.791 9.340 1 10 KKCFRO CCCN(CCC)c1ccc2c(c1)CC[N@@H+](CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607992 562905462 /nfs/dbraw/zinc/90/54/62/562905462.db2.gz LBEUMXICJZRBGZ-SSEXGKCCSA-N 1 0 529.725 5.789 1 10 KKCFRO CCCN(C)c1ccc2c(c1)CC[N@@H+](CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609962 562905744 /nfs/dbraw/zinc/90/57/44/562905744.db2.gz YCGLNKCGBBJNAY-NDEPHWFRSA-N 1 0 501.671 5.008 1 10 KKCFRO CC[NH2+][C@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592623 565148484 /nfs/dbraw/zinc/14/84/84/565148484.db2.gz FYLYGUUQWKNSPN-RRSKBWESSA-N 1 0 657.852 5.889 1 10 biogenic,in-vitro KKCFRO CC[NH2+][C@H]1C[C@H]2C=CCC[C@@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592608 519087245 /nfs/dbraw/zinc/08/72/45/519087245.db2.gz OXSKXFKMKWDRCI-QKQJFSDASA-N 1 0 681.874 6.055 1 10 biogenic,in-vitro KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(C[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000014115302 561736744 /nfs/dbraw/zinc/73/67/44/561736744.db2.gz GNEIFZWDMCOTFS-YTTGMZPUSA-N 1 0 628.795 6.697 1 10 KKCFRO CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1 ZINC000026717909 561814554 /nfs/dbraw/zinc/81/45/54/561814554.db2.gz OVMVWTGSJYRVPV-XIFFEERXSA-N 1 0 692.821 5.600 1 10 KKCFRO CNC(=O)OCc1nc(SC)n(CCCc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)c1COC(=O)NC ZINC000027526178 561866143 /nfs/dbraw/zinc/86/61/43/561866143.db2.gz GHSHWTTUXAVNFD-UHFFFAOYSA-N 1 0 598.729 6.395 1 10 KKCFRO C[NH+](C)CCCOc1ccc(S(=O)(=O)N(CC(=O)N=NC2C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1 ZINC000028529325 561933961 /nfs/dbraw/zinc/93/39/61/561933961.db2.gz JDALITLGYDAMBU-NVQSTNCTSA-N 1 0 570.071 5.363 1 10 KKCFRO C[NH+](CCCNC(=O)c1cccc2nc3ccc4ccccc4c3nc21)CCCNC(=O)c1cccc2nc3ccc4ccccc4c3nc21 ZINC000028765855 561959748 /nfs/dbraw/zinc/95/97/48/561959748.db2.gz RBNIZAHHNOFHHH-UHFFFAOYSA-N 1 0 657.778 7.058 1 10 KKCFRO CC1(CCCC[NH+]2CCN(c3ncccn3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029219789 562007104 /nfs/dbraw/zinc/00/71/04/562007104.db2.gz NIMMGASBUOUVQE-UHFFFAOYSA-N 1 0 538.696 5.578 1 10 KKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(I)ccc21 ZINC000029464203 562023638 /nfs/dbraw/zinc/02/36/38/562023638.db2.gz PCGWFDIXRHTASP-UHFFFAOYSA-N 1 0 518.380 5.149 1 10 KKCFRO C[C@H]1CN(c2ccc(Cl)cc2)CC[N@@H+]1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846827 562080477 /nfs/dbraw/zinc/08/04/77/562080477.db2.gz HPWUXBOOEFNNHT-FIPFOOKPSA-N 1 0 506.090 5.243 1 10 KKCFRO CN(C)c1ccc(C[N@@H+]2CCC[C@@H](CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1 ZINC000045167342 562658035 /nfs/dbraw/zinc/65/80/35/562658035.db2.gz BHCISHNPDMDPJO-FQEVSTJZSA-N 1 0 501.618 6.142 1 10 KKCFRO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(C)c3C)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000049055027 562663871 /nfs/dbraw/zinc/66/38/71/562663871.db2.gz XXLRZXFIYXHDKX-UHFFFAOYSA-N 1 0 524.684 6.151 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049774808 562678749 /nfs/dbraw/zinc/67/87/49/562678749.db2.gz OTHKUQCUBYEVNA-UHFFFAOYSA-N 1 0 680.188 7.739 1 10 KKCFRO [O-]c1c(C[NH2+]CCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246960 562696941 /nfs/dbraw/zinc/69/69/41/562696941.db2.gz OKIANXJKSRLYBI-UHFFFAOYSA-N 1 0 545.171 8.343 1 10 KKCFRO Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)cc1OCc1c(F)cccc1Cl ZINC000072182761 562732832 /nfs/dbraw/zinc/73/28/32/562732832.db2.gz LDEBBWLEDFNOEV-JOCHJYFZSA-N 1 0 509.025 5.403 1 10 KKCFRO O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CC[NH2+]CC3)ccc2N1Cc1ccccc1-c1cncnc1 ZINC000072314982 562733042 /nfs/dbraw/zinc/73/30/42/562733042.db2.gz DUPVSFMZABNMJA-UHFFFAOYSA-N 1 0 562.073 6.218 1 10 KKCFRO NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCCC5)cc4)C3=O)cc2)c1 ZINC000084687815 562749030 /nfs/dbraw/zinc/74/90/30/562749030.db2.gz CNYQVDPYIMFPCJ-DIBXZPPDSA-N 1 0 559.713 5.848 1 10 KKCFRO C[NH+](C)CCCNC(=O)CCc1ccc(S(=O)(=O)N(CC(=O)N=NC2C(=O)Nc3ccccc32)c2ccc(Cl)cc2)cc1 ZINC000101033933 562808790 /nfs/dbraw/zinc/80/87/90/562808790.db2.gz BOPHFCQTNVDEDL-XAHDOWKMSA-N 1 0 625.151 5.033 1 10 KKCFRO COc1ccc(N2CC[NH+](C[C@@H](O)CSc3nnc(-c4ccc(Br)cc4)c4ccccc43)CC2)cc1 ZINC000103189417 562815645 /nfs/dbraw/zinc/81/56/45/562815645.db2.gz RCWOHQRNVKXGTO-HSZRJFAPSA-N 1 0 565.537 5.343 1 10 KKCFRO Clc1ccc(Cn2c(/C=C/[C@H]3CC[N@H+](CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1 ZINC000140353138 562833019 /nfs/dbraw/zinc/83/30/19/562833019.db2.gz XDLPKLHZFXXHFQ-SYZXBLONSA-N 1 0 512.923 7.416 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1 ZINC000205105946 562874949 /nfs/dbraw/zinc/87/49/49/562874949.db2.gz IPXRZZWLNNGCCT-HFTWOUSFSA-N 1 0 590.727 5.809 1 10 KKCFRO COc1cc(-c2c3c(c(=O)oc4c3cc(OC)c([O-])c4C[NH+](C)C)n3ccc4c(cc(OC)c(O)c4C[NH+](C)C)c23)ccc1O ZINC000299827697 562884208 /nfs/dbraw/zinc/88/42/08/562884208.db2.gz QOKNZMXKMGVOQY-UHFFFAOYSA-N 1 0 613.667 5.285 1 10 KKCFRO CC1(C)c2cc(Br)ccc2[N+](CCCc2ccccc2)=C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc(Br)cc2C1(C)C ZINC000299844528 562889358 /nfs/dbraw/zinc/88/93/58/562889358.db2.gz CZVPVBPLVIZDKH-UHFFFAOYSA-N 1 0 723.617 11.091 1 10 KKCFRO Cc1c(=O)[nH]c(N(C)Cc2ccc(N3CC[NH+](C)CC3)cc2)nc1[C@H](C)c1c(Cl)cccc1Cl ZINC000653732500 562909510 /nfs/dbraw/zinc/90/95/10/562909510.db2.gz HPEPSXQDXQIPLK-QGZVFWFLSA-N 1 0 500.474 5.337 1 10 KKCFRO O=C(NCc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)c1c(-c2ccc3sc4ccccc4c3c2)nc2ccccn21 ZINC000653821693 562914138 /nfs/dbraw/zinc/91/41/38/562914138.db2.gz QPEXWRIYHNBZNN-UHFFFAOYSA-N 1 0 607.783 7.621 1 10 KKCFRO Cc1c(CN2CC[NH+](C3C4CC5CC(C4)CC3C5)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000653846515 562915215 /nfs/dbraw/zinc/91/52/15/562915215.db2.gz HKTPHLZUUBGEHN-UHFFFAOYSA-N 1 0 534.575 7.702 1 10 KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2C2(c3ccccc3)CCCC2)ccc1O ZINC000085625353 565158242 /nfs/dbraw/zinc/15/82/42/565158242.db2.gz FWBBZORUFWQOCF-FFYHKYONSA-N 1 0 681.826 6.884 1 10 biogenic,in-vitro KKCFRO CCCCCc1cc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)ccc1C[NH2+][C@@H]1CCOC2(CCCCC2)C1 ZINC000085569181 291935446 /nfs/dbraw/zinc/93/54/46/291935446.db2.gz YOJFRNSJHAHUDB-ZBTPUGTASA-N 1 0 665.871 9.028 1 10 biogenic,in-vitro KKCFRO COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)[NH2+][C@@H]4C)cc(-c3cc(-c4c(O)cc5c(c4OC)C(C)=N[C@@H](C)C5)c4cc(C)cc(OC)c4c3O)c(O)c12 ZINC000095485882 291966966 /nfs/dbraw/zinc/96/69/66/291966966.db2.gz NYSXYPCUWVSERK-JBRSBNLGSA-N 1 0 768.907 9.513 1 10 biogenic,in-vitro KKCFRO CC(=O)O[C@H]1/C(=C/c2ccc(N(C)C)cc2)C[C@H]2[C@@H]3CC=C4C[C@@H]([NH+]5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000005596290 561697290 /nfs/dbraw/zinc/69/72/90/561697290.db2.gz DQGRKGXQBAWZMX-ZSSAHIQMSA-N 1 0 516.770 7.105 1 10 KKCFRO CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCCN=[N+]=[N-])N1 ZINC000026717905 561814550 /nfs/dbraw/zinc/81/45/50/561814550.db2.gz OVMVWTGSJYRVPV-MGBGTMOVSA-N 1 0 692.821 5.600 1 10 KKCFRO O=C1OC2(c3ccc(NC(=S)Nc4ccc([C@@H]5C[NH2+]CCc6cc(O)c(O)cc65)cc4)cc31)c1ccc(O)cc1Oc1cc(O)ccc12 ZINC000026958198 561829344 /nfs/dbraw/zinc/82/93/44/561829344.db2.gz KWGVYZBWQPYGEM-MHZLTWQESA-N 1 0 659.720 6.164 1 10 KKCFRO Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(NN=Nc2ccc(C(=O)OCC[NH+](C)C)cc2)cc1 ZINC000027102244 561839016 /nfs/dbraw/zinc/83/90/16/561839016.db2.gz SFILOHLFPRVUFY-UHFFFAOYSA-N 1 0 658.784 8.049 1 10 KKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)c(Cl)c2)c1O ZINC000028013788 561896983 /nfs/dbraw/zinc/89/69/83/561896983.db2.gz SFMRRQNCPWPRKL-UHFFFAOYSA-N 1 0 516.856 7.438 1 10 KKCFRO CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2-c2ccccc2)c1Nc1ccc(O)c(C[NH+](CC)CC)c1 ZINC000028460640 561925024 /nfs/dbraw/zinc/92/50/24/561925024.db2.gz XZQQAQOYFRNUOR-UHFFFAOYSA-N 1 0 535.648 6.555 1 10 KKCFRO COc1ccc(CC[NH2+]Cc2ccc3n2-c2ccccc2S[C@@H]3C2=CCC(OC)(OC)C=C2)cc1OC ZINC000028757454 561956855 /nfs/dbraw/zinc/95/68/55/561956855.db2.gz UIKNCHTVDFBRTA-GDLZYMKVSA-N 1 0 518.679 5.849 1 10 KKCFRO COc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CC[N@H+]1C ZINC000042806405 562089522 /nfs/dbraw/zinc/08/95/22/562089522.db2.gz JDQUPOMQSBZZHW-NDEPHWFRSA-N 1 0 590.676 6.710 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4Cl)cc3)CC2)c(OC)c1 ZINC000045254628 562659897 /nfs/dbraw/zinc/65/98/97/562659897.db2.gz KJMFPCFBWFNCEJ-UHFFFAOYSA-N 1 0 508.062 5.356 1 10 KKCFRO CC[NH+](CC)CCn1c2ccc([C@H]3CCCCO3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3 ZINC000049113101 562664664 /nfs/dbraw/zinc/66/46/64/562664664.db2.gz ISFFVEFJUZTAIA-AREMUKBSSA-N 1 0 511.670 5.120 1 10 KKCFRO CC(C)[NH+]1CCN(c2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(C(F)(F)F)c2)CC1 ZINC000049722858 562672581 /nfs/dbraw/zinc/67/25/81/562672581.db2.gz KOPSTRVWQHZJGH-UHFFFAOYSA-N 1 0 559.504 6.134 1 10 KKCFRO Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)cc1OCc1ccc(Cl)cc1Cl ZINC000072183048 562732880 /nfs/dbraw/zinc/73/28/80/562732880.db2.gz JMBWJOYTUHXLOP-XMMPIXPASA-N 1 0 525.480 5.917 1 10 KKCFRO COc1ccc(N(Cc2cccnc2)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000073198278 562735628 /nfs/dbraw/zinc/73/56/28/562735628.db2.gz FGTHTYXSQHJSPI-JOCHJYFZSA-N 1 0 536.120 5.435 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000073198279 562735653 /nfs/dbraw/zinc/73/56/53/562735653.db2.gz LRCYIGFALPKLCL-QHCPKHFHSA-N 1 0 550.147 5.743 1 10 KKCFRO C[C@@H](CCNC(=O)c1c(Cl)cncc1Cl)[NH+]1CCC(N(Cc2ccccc2)c2ccc(OC(F)(F)F)cc2)CC1 ZINC000082154118 562740302 /nfs/dbraw/zinc/74/03/02/562740302.db2.gz OPMZGJWNLYVXKB-FQEVSTJZSA-N 1 0 595.493 6.967 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(N)=O)c4)o3)SC2=S)cc1 ZINC000084689899 562749423 /nfs/dbraw/zinc/74/94/23/562749423.db2.gz MNROOSITGPTZTN-BWAHOGKJSA-N 1 0 535.691 5.562 1 10 KKCFRO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095567174 562765567 /nfs/dbraw/zinc/76/55/67/562765567.db2.gz MCGBAAIIZRDNLV-PHLCOOFXSA-N 1 0 596.772 5.164 3 10 KKCFRO CC[NH+]1CCN(c2cccc(NC(=O)c3ccc(-c4c(Cl)c(OC)cc(OC)c4Cl)c4nccnc34)c2)CC1 ZINC000096173386 562791369 /nfs/dbraw/zinc/79/13/69/562791369.db2.gz LDHNCFCMHGDYQB-UHFFFAOYSA-N 1 0 566.489 6.015 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C)cc2)n1-c1ccc(Cl)c(Cl)c1 ZINC000096922245 562801715 /nfs/dbraw/zinc/80/17/15/562801715.db2.gz LKOUEAPPCDVRLN-UMSFTDKQSA-N 1 0 750.706 8.813 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)c(F)c1 ZINC000096922252 562801717 /nfs/dbraw/zinc/80/17/17/562801717.db2.gz FTWBYAZPDFDNPB-HKBQPEDESA-N 1 0 718.784 7.180 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)cc1 ZINC000096922242 562801722 /nfs/dbraw/zinc/80/17/22/562801722.db2.gz JYQFTMLFIBFRTD-YTTGMZPUSA-N 1 0 703.798 6.379 1 10 KKCFRO CCC[NH+](CCC)Cc1c([O-])c(OC)cc2c3c(-c4ccc(O)c(OC)c4)c4c5cc(OC)c(O)c(C[NH+](C)C)c5ccn4c3c(=O)oc21 ZINC000299828763 562884573 /nfs/dbraw/zinc/88/45/73/562884573.db2.gz WKNTYGIRTMAQNW-UHFFFAOYSA-N 1 0 669.775 6.845 1 10 KKCFRO COc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)/C(=C/c3ccc(N(C)C)cc3)C(F)(F)F)c2)n1 ZINC000299855612 562891715 /nfs/dbraw/zinc/89/17/15/562891715.db2.gz AZPQHHYAMDTQJO-IMRQLAEWSA-N 1 0 682.147 7.077 1 10 KKCFRO COc1ccc(C[C@@H]2c3ccc(N(C)CC4CC4)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474608650 562905510 /nfs/dbraw/zinc/90/55/10/562905510.db2.gz MXJPAGHWFNGZEO-GDLZYMKVSA-N 1 0 513.682 5.008 1 10 KKCFRO Cc1c(CN2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 ZINC000653845077 562915088 /nfs/dbraw/zinc/91/50/88/562915088.db2.gz ICNPUTIGHQWOOJ-UHFFFAOYSA-N 1 0 534.575 7.846 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@H]3C[C@@H]4CC[C@@H]5CCCC[C@@]5(C3)O4)cc2)cc1O ZINC000085569161 565144821 /nfs/dbraw/zinc/14/48/21/565144821.db2.gz UQUCUFVFAPZONW-TWMRVPIASA-N 1 0 621.774 7.683 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@H](c4ccc(O)c([C@@H]5C=CC[C@@H]6C[C@@H]7[NH2+]CC=CC7=C[C@H]65)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596321 565155351 /nfs/dbraw/zinc/15/53/51/565155351.db2.gz JQARHJHYGVFAKG-QNBDKGHXSA-N 1 0 649.808 6.426 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)[C@@H]2CC[C@H]3C[C@H]4C[C@H](Cc5ccccc5)[C@H](c5cc(O)c(O)c(OCc6cccc(O)c6)c54)[C@@H]3[C@H]2O)ccc1O ZINC000085625274 565158298 /nfs/dbraw/zinc/15/82/98/565158298.db2.gz LLJBPNJJKXZGJN-JASSGSPZSA-N 1 0 679.810 6.422 1 10 biogenic,in-vitro KKCFRO CCC[NH2+]C[C@H]1CCC[C@@](C[C@@H](O)CC(=O)C[C@H](CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1 ZINC000085626220 565159493 /nfs/dbraw/zinc/15/94/93/565159493.db2.gz PZTDSWSEUBVMGC-STNHZHEKSA-N 1 0 603.800 6.757 1 10 biogenic,in-vitro KKCFRO CNC1=[NH+]CC[C@]2(CCC[C@@H](Oc3cc(CC[C@H]4C[C@@H](OC(C)=O)C[C@@H](c5cc(O)c(O)c(OCCc6cccnc6)c5)O4)ccc3O)C2)N1 ZINC000085597219 291951086 /nfs/dbraw/zinc/95/10/86/291951086.db2.gz HCMYXRAOAIETJW-YNHLJMMJSA-N 1 0 688.822 5.233 1 10 biogenic,in-vitro KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(C[C@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026383888 561783804 /nfs/dbraw/zinc/78/38/04/561783804.db2.gz ASCKRJRRWMTXJM-SSEXGKCCSA-N 1 0 602.757 6.183 1 10 KKCFRO CC(=O)Oc1c(C)cc(Cn2cc[n+](C[C@]3(c4ccc(Cl)cc4Cl)OC[C@H](COc4ccc(N5CCN(C(C)=O)CC5)cc4)O3)c2)cc1C ZINC000026667250 561811415 /nfs/dbraw/zinc/81/14/15/561811415.db2.gz FTLHBRPGYCLREZ-WNOXWKSXSA-N 1 0 708.663 5.689 1 10 KKCFRO CC(=O)Oc1ccc(Cn2cc[n+](C[C@]3(c4ccc(Cl)cc4Cl)OC[C@H](COc4ccc(N5CCN(C(C)=O)CC5)cc4)O3)c2)cc1C ZINC000026670162 561812167 /nfs/dbraw/zinc/81/21/67/561812167.db2.gz XEBMSGWDODCAEA-IKYOIFQTSA-N 1 0 694.636 5.380 1 10 KKCFRO CCCCC1(CCCC)[NH2+][C@H](c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)Cc2c3ccccc3[nH]c21 ZINC000026819382 561820902 /nfs/dbraw/zinc/82/09/02/561820902.db2.gz XBVCBXJDBCWWOO-LJAQVGFWSA-N 1 0 502.706 8.688 1 10 KKCFRO CCCC[NH+](CCCC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028017006 561897512 /nfs/dbraw/zinc/89/75/12/561897512.db2.gz GRCHKMWEPZKJRE-UHFFFAOYSA-N 1 0 538.519 8.298 1 10 KKCFRO COC1(OC)C=CC([C@]2(C3=CC=CC(OC)(OC)C3)Sc3ccccc3-n3c(C[NH+](C)C)ccc32)=CC1 ZINC000028758137 561957228 /nfs/dbraw/zinc/95/72/28/561957228.db2.gz ZIYSWDIYEMXYQO-SSEXGKCCSA-N 1 0 520.695 5.591 1 10 KKCFRO COc1cc([C@H](C[C@@H](O)CC(=O)CCc2ccc(O)c(OC[NH3+])c2)CC2(c3ccccc3)CCCC2)cc(O)c1O ZINC000085625485 560069330 /nfs/dbraw/zinc/06/93/30/560069330.db2.gz CMLFVBNGRQEUIS-SHQCIBLASA-N 1 0 563.691 5.436 1 10 biogenic,in-vitro KKCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CC[NH2+]CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000043532104 562649229 /nfs/dbraw/zinc/64/92/29/562649229.db2.gz HYDKSXWAAFBPJF-UHFFFAOYSA-N 1 0 563.613 5.029 1 10 KKCFRO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(C(=O)NCC[NH+](C)C)n3)CC2(C)C)cc1 ZINC000049746056 562674219 /nfs/dbraw/zinc/67/42/19/562674219.db2.gz IWIJWEFHJVJCTE-UHFFFAOYSA-N 1 0 573.786 5.231 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049836561 562687940 /nfs/dbraw/zinc/68/79/40/562687940.db2.gz JTYRQTLXVCTQBZ-UHFFFAOYSA-N 1 0 666.161 7.349 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCN3CCN(C(=O)c4ccc(/C=C/c5ccc(Cl)c(Cl)c5)cc4)CC3)CC2)c(OC)c1 ZINC000049917950 562694192 /nfs/dbraw/zinc/69/41/92/562694192.db2.gz RPXITKSTAMALHY-SNAWJCMRSA-N 1 0 623.625 6.151 1 10 KKCFRO NC(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCCC5)cc4)C3=O)cc2)cc1 ZINC000084688387 562749193 /nfs/dbraw/zinc/74/91/93/562749193.db2.gz WUMAAYUBQASNEQ-OOAXWGSJSA-N 1 0 559.713 5.848 1 10 KKCFRO CCN(CC)c1ccc(C[NH+]2CCC(c3ccc(OC(C)C)c(NC(=O)c4cnccn4)c3)CC2)cc1 ZINC000096285574 562795839 /nfs/dbraw/zinc/79/58/39/562795839.db2.gz NKIAHRJDXIIUGO-UHFFFAOYSA-N 1 0 501.675 5.742 1 10 KKCFRO C[NH+]1CCC2(CC1)c1ccc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)cc1NC2=O ZINC000103243205 562819660 /nfs/dbraw/zinc/81/96/60/562819660.db2.gz DXQPHTVBISVXGR-UHFFFAOYSA-N 1 0 501.389 5.271 1 10 KKCFRO COc1cc(N2C(=O)[N-]C(=O)C(=CNc3ccc(Oc4ccnc5cc(OCCC[NH+]6CCC(C)CC6)c(OC)cc54)c(F)c3)C2=O)c(OC)cc1Cl ZINC000150605213 562847724 /nfs/dbraw/zinc/84/77/24/562847724.db2.gz PYSDBKNKMBLVPA-NJNXFGOHSA-N 1 0 748.208 6.925 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169306607 562853586 /nfs/dbraw/zinc/85/35/86/562853586.db2.gz CTMZZPSVNCEBPA-SXOMAYOGSA-N 1 0 720.310 9.424 1 10 KKCFRO CC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@@H](C1)C2 ZINC000169306601 562853589 /nfs/dbraw/zinc/85/35/89/562853589.db2.gz DYSVHEIIYHZJGH-FTJBHMTQSA-N 1 0 706.283 9.034 1 10 KKCFRO C(=C/c1sc2c(ccc3ccccc23)[n+]1CCCc1ccccc1)\C=C1/Sc2c(ccc3ccccc23)N1CCCc1ccccc1 ZINC000299844744 562889379 /nfs/dbraw/zinc/88/93/79/562889379.db2.gz XKEWYQMJEOUVRY-UHFFFAOYSA-N 1 0 645.917 11.228 1 10 KKCFRO CC(C)c1c(Cc2ccc(O)c(O)c2)cc2c(c1[N+](=O)[O-])CC[C@H]1[C@](C)(C[NH2+]Cc3ccc(O)c(O)c3)CCC[C@]21C ZINC000473113543 562898803 /nfs/dbraw/zinc/89/88/03/562898803.db2.gz JGBIMEWIKKSGBG-CHHQVBBHSA-N 1 0 574.718 6.932 1 10 KKCFRO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCC[NH+]3CCCCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653823861 562914319 /nfs/dbraw/zinc/91/43/19/562914319.db2.gz UDRLUNALAAPJID-UHFFFAOYSA-N 1 0 510.590 5.084 1 10 KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OCc4cccc(O)c4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625361 565158313 /nfs/dbraw/zinc/15/83/13/565158313.db2.gz NAZKZARZUVQZST-VTRIWSNPSA-N 1 0 627.734 5.615 1 10 biogenic,in-vitro KKCFRO C[NH2+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCc3cccc(O)c3)c2)ccc1O ZINC000085625459 565158850 /nfs/dbraw/zinc/15/88/50/565158850.db2.gz ZHDZWJULYXXYIX-JTSJOTPCSA-N 1 0 615.723 5.703 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)cc2c1[C@H](CCc1ccccc1)C[C@@H](Cc1ccccc1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH3+])c1 ZINC000085625450 565158929 /nfs/dbraw/zinc/15/89/29/565158929.db2.gz FTGRTRARNDJRPY-LIKAHPKFSA-N 1 0 639.789 6.513 1 10 biogenic,in-vitro KKCFRO C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCCN6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000255273439 717171344 /nfs/dbraw/zinc/17/13/44/717171344.db2.gz VOTSDECPXOPQEF-RDIXYSTHSA-O 1 0 605.847 7.303 1 10 KKCFRO COc1c(O)c(O)cc2c1CC[C@H](C1(c3ccccc3)CCCC1)[C@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH3+])c1 ZINC000085625445 291964474 /nfs/dbraw/zinc/96/44/74/291964474.db2.gz OBBNKAYQLDANHJ-FMYROPPKSA-N 1 0 589.729 5.608 1 10 biogenic,in-vitro KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(-c3ccc(OC[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)cc2)cc1 ZINC000026388984 561785217 /nfs/dbraw/zinc/78/52/17/561785217.db2.gz PBDUGJXIYQGSPE-YTTGMZPUSA-N 1 0 644.794 6.533 1 10 KKCFRO C[n+]1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000027522013 561864329 /nfs/dbraw/zinc/86/43/29/561864329.db2.gz DEHMLCFONJQJNV-UHFFFAOYSA-O 1 0 630.775 10.363 1 10 KKCFRO C[NH2+]Cc1cc(CCC(=O)CC(=O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O ZINC000085627041 560068919 /nfs/dbraw/zinc/06/89/19/560068919.db2.gz NLVPKQGXOLILLL-IXCJQBJRSA-N 1 0 529.657 5.240 1 10 biogenic,in-vitro KKCFRO CC[NH2+]C[C@H]1CCC[C@@](C[C@@H](O)CC(=O)C[C@H](CCc2ccccc2)c2ccc(O)c(OC)c2)(c2ccc(O)c(O)c2)C1 ZINC000085626197 560069289 /nfs/dbraw/zinc/06/92/89/560069289.db2.gz MFEXOUFILLLQQK-HTGLRVAHSA-N 1 0 589.773 6.366 1 10 biogenic,in-vitro KKCFRO CCCCCc1cc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)ccc1C[NH2+]C1CCOCC1 ZINC000085569190 560069974 /nfs/dbraw/zinc/06/99/74/560069974.db2.gz CLHRLJHMLLJNFK-GXDHUFHOSA-N 1 0 597.752 7.325 1 10 biogenic,in-vitro KKCFRO CN(C)c1ccc(C[NH2+]CCCC(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)cc1 ZINC000043203586 562646972 /nfs/dbraw/zinc/64/69/72/562646972.db2.gz HOMSTFANHVANNJ-SSEXGKCCSA-N 1 0 505.106 5.210 1 10 KKCFRO COc1ccc2cc1Oc1cc3c(cc1OC)CCN=C3Cc1ccc(cc1)COc1c(O)c3c(cc1OC)CC[N@@H+](C)[C@H]3C2 ZINC000044281145 562653054 /nfs/dbraw/zinc/65/30/54/562653054.db2.gz CTTKZVMGWIDGEO-LJAQVGFWSA-N 1 0 606.719 6.462 1 10 KKCFRO CCN1c2cc(-c3nc4ccccc4s3)ccc2S/C1=C/C=C/c1sc2ccc(-c3nc4ccccc4s3)cc2[n+]1CC ZINC000049615304 562666604 /nfs/dbraw/zinc/66/66/04/562666604.db2.gz BFOLNEWQIMULFP-UHFFFAOYSA-N 1 0 631.897 10.249 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(/C=C/c4ccc(Cl)c(Cl)c4)cc3)CC2)c(OC)c1 ZINC000049625929 562666975 /nfs/dbraw/zinc/66/69/75/562666975.db2.gz VJDCGOOGJUKQKH-AATRIKPKSA-N 1 0 568.545 6.513 1 10 KKCFRO CO/C(=C\C=C\c1cc2cc(Cl)c(Cl)cc2[nH]1)C(=O)NCCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000049756032 562674749 /nfs/dbraw/zinc/67/47/49/562674749.db2.gz KLVDTJXJTLQGRK-VBUXNIPYSA-N 1 0 543.495 5.355 1 10 KKCFRO CC[NH+](CC)CCNC(=O)c1cccc2c1nc1c(I)cccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000049841575 562688498 /nfs/dbraw/zinc/68/84/98/562688498.db2.gz ASROKJLFHNTMAO-UHFFFAOYSA-N 1 0 661.566 5.188 1 10 KKCFRO C[C@@H]1CN(c2ccc(Cl)cc2)CC[N@@H+]1C[C@@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000058536427 562698737 /nfs/dbraw/zinc/69/87/37/562698737.db2.gz HPWUXBOOEFNNHT-QDPGVEIFSA-N 1 0 506.090 5.243 1 10 KKCFRO CN(C)c1ccc(/C=C2\C[N@H+](C)CC3=C2OC(N)=C(c2nc(-c4ccc(Cl)cc4)no2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071334787 562719634 /nfs/dbraw/zinc/71/96/34/562719634.db2.gz BGYBIHYGAMQNDU-DCJXEWPGSA-N 1 0 595.147 6.246 1 10 KKCFRO CC[N@H+](CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071341818 562720057 /nfs/dbraw/zinc/72/00/57/562720057.db2.gz CXCPYOFEHPZVGC-HXUWFJFHSA-N 1 0 533.969 5.115 1 10 KKCFRO CN(C)c1ccc(C=C2C[N@H+](Cc3ccccc3)CC3C2=NC(=S)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071341929 562720099 /nfs/dbraw/zinc/72/00/99/562720099.db2.gz MKHMAEFYZRYAFF-LTHLYLQDSA-N 1 0 509.723 5.191 1 10 KKCFRO O=C(Nc1ccccc1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4c3c(cn4CC[NH+]3CCCCC3)C[C@H]21 ZINC000072177153 562731741 /nfs/dbraw/zinc/73/17/41/562731741.db2.gz OQNANQNEGMGLHS-FYBSXPHGSA-N 1 0 537.708 5.222 1 10 KKCFRO O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CC[NH2+]CC3)ccc2N1Cc1ccccc1-c1cccnc1 ZINC000072314983 562733079 /nfs/dbraw/zinc/73/30/79/562733079.db2.gz WCQPZKBEGJASRO-UHFFFAOYSA-N 1 0 561.085 6.823 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1 ZINC000073198280 562735622 /nfs/dbraw/zinc/73/56/22/562735622.db2.gz WZYVHJNBQODMTN-HSZRJFAPSA-N 1 0 533.692 5.229 1 10 KKCFRO COCCOc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1 ZINC000082156768 562740746 /nfs/dbraw/zinc/74/07/46/562740746.db2.gz XREHSIWRPQXZMA-RUZDIDTESA-N 1 0 594.200 5.760 1 10 KKCFRO NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCCCC5)cc4)C3=O)cc2)c1 ZINC000084687756 562748972 /nfs/dbraw/zinc/74/89/72/562748972.db2.gz RCMNKVHGBTYZCC-RRAHZORUSA-N 1 0 573.740 6.238 1 10 KKCFRO NC(=O)c1ccccc1Oc1ccc(/C=C2\SC(=S)N(c3ccc(OCCC[NH+]4CCCC4)cc3)C2=O)cc1 ZINC000084687814 562749042 /nfs/dbraw/zinc/74/90/42/562749042.db2.gz VUKQMJSMWZIKKG-OOAXWGSJSA-N 1 0 559.713 5.848 1 10 KKCFRO COc1ccc(C2=N[C@@H](N)OC(c3ccc(Nc4c5ccccc5[nH+]c5ccccc54)cc3)=C2)cc1OC ZINC000084688614 562749209 /nfs/dbraw/zinc/74/92/09/562749209.db2.gz ZKWVJBZWCCVQOR-WJOKGBTCSA-N 1 0 502.574 6.252 1 10 KKCFRO CC[NH+](CC)CCCOc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc(C(N)=O)cc4)cc3)SC2=S)cc1 ZINC000084705148 562749906 /nfs/dbraw/zinc/74/99/06/562749906.db2.gz KMSNWPLEJPDUJH-OOAXWGSJSA-N 1 0 561.729 6.094 1 10 KKCFRO N[C@H]1N=C(c2ccc(Cl)cc2Cl)C=C(c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)O1 ZINC000084730577 562751612 /nfs/dbraw/zinc/75/16/12/562751612.db2.gz DUDIDURWIQBYTE-LJAQVGFWSA-N 1 0 511.412 7.541 1 10 KKCFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095783466 562789090 /nfs/dbraw/zinc/78/90/90/562789090.db2.gz ZLENGYFIORRHPU-ZXPXOXBPSA-N 1 0 531.782 5.060 1 10 KKCFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095835616 562789465 /nfs/dbraw/zinc/78/94/65/562789465.db2.gz HDXBPNDJZFTSGZ-GDCCIXDYSA-N 1 0 594.624 5.987 1 10 KKCFRO O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CC[NH2+]CC3)ccc2N1Cc1ccccc1-c1ccncc1 ZINC000096270547 562793248 /nfs/dbraw/zinc/79/32/48/562793248.db2.gz MPRLYSREXMUHKP-UHFFFAOYSA-N 1 0 561.085 6.823 1 10 KKCFRO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccccc2C)n1-c1ccc(F)c(F)c1 ZINC000096922256 562801755 /nfs/dbraw/zinc/80/17/55/562801755.db2.gz SERLRJCABDOLJL-PMERELPUSA-N 1 0 721.788 6.518 1 10 KKCFRO COc1cc2c(cc1OCCC[NH+]1CCCC1)nccc2Oc1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1F ZINC000150605216 562847720 /nfs/dbraw/zinc/84/77/20/562847720.db2.gz ZKQIRZBNHQBAND-YYADALCUSA-N 1 0 639.684 5.927 1 10 KKCFRO CC1=C[C@@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCCCCCCCCNC(=O)c4cc(O)c5c(c4)C(=O)c4cccc(O)c4C5=O)c3[C@H](C1)C2 ZINC000169312158 562855269 /nfs/dbraw/zinc/85/52/69/562855269.db2.gz VZYCFKMNVCPCHV-LOSJGSFVSA-N 1 0 692.256 8.643 1 10 KKCFRO CCN1c2cc(Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)ccc2S/C1=C\C=C\c1sc2ccccc2[n+]1CC ZINC000473089742 562897426 /nfs/dbraw/zinc/89/74/26/562897426.db2.gz LRBNWGOCNMIWCB-UHFFFAOYSA-N 1 0 605.743 5.942 1 10 KKCFRO COc1ccc(C[C@H]2c3ccc(N(C)Cc4ccccc4)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474610000 562905793 /nfs/dbraw/zinc/90/57/93/562905793.db2.gz YVYAVDPMYGWSTE-YTTGMZPUSA-N 1 0 549.715 5.799 1 10 KKCFRO CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CC[NH+](C)CC5)cc4)C3=O)cc2)cc1 ZINC000653794528 562912951 /nfs/dbraw/zinc/91/29/51/562912951.db2.gz SFPDRNYPUILMPY-SWKFRHMKSA-N 1 0 602.782 5.859 1 10 KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+][C@@H]3CCO[C@@]45CCCC[C@@]46CCC[C@@H]6C=C[C@@H]35)cc2)cc1O ZINC000085569130 565144854 /nfs/dbraw/zinc/14/48/54/565144854.db2.gz DLSWPGVTIXHSLF-GOXINHHHSA-N 1 0 673.850 8.487 1 10 biogenic,in-vitro KKCFRO C[N+](C)(C)Cc1cc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)ccc1O ZINC000049853468 717130459 /nfs/dbraw/zinc/13/04/59/717130459.db2.gz CPWQBANISSZEBK-UHFFFAOYSA-O 1 0 702.882 11.450 1 10 KKCFRO CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OCC[NH+]6CCCC6)ccc5[C@H]4CC[C@]3(C)[C@H]2O)cc1 ZINC000005582734 561697196 /nfs/dbraw/zinc/69/71/96/561697196.db2.gz QDFSIARIDWFWDY-ACNHUZAFSA-N 1 0 500.727 6.138 1 10 KKCFRO COc1ccc([C@H]2Sc3ccccc3-n3c(C[N@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651957 561723121 /nfs/dbraw/zinc/72/31/21/561723121.db2.gz KIYASJXFIUZQLU-SSEXGKCCSA-N 1 0 500.664 6.373 1 10 KKCFRO COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000025998778 561765301 /nfs/dbraw/zinc/76/53/01/561765301.db2.gz VIXSSZLGSIUZLU-UHFFFAOYSA-N 1 0 502.305 6.716 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2ccc3cc(OC[C@H]4[NH2+]CCc5cc(O)c(O)cc54)ccc3c2)cc1 ZINC000026385401 561784214 /nfs/dbraw/zinc/78/42/14/561784214.db2.gz GDXZPGVRXBBEKQ-SSEXGKCCSA-N 1 0 618.756 6.019 1 10 KKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(I)cc3[nH+]c12 ZINC000026848073 561826911 /nfs/dbraw/zinc/82/69/11/561826911.db2.gz GAMHSNVCSOOJGV-UHFFFAOYSA-N 1 0 503.365 5.416 1 10 KKCFRO COc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc3C2=O)cc1OC1CCCC1 ZINC000027421307 561857661 /nfs/dbraw/zinc/85/76/61/561857661.db2.gz QNGXWECIYPIQPZ-KXQOOQHDSA-N 1 0 637.777 6.420 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2C(F)(F)F)c1O ZINC000028008948 561896051 /nfs/dbraw/zinc/89/60/51/561896051.db2.gz TWDMYTCCJZPFIF-UHFFFAOYSA-N 1 0 515.963 7.103 1 10 KKCFRO C[C@@H]1CN(c2ccc(Cl)cc2)CC[N@@H+]1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846825 562080317 /nfs/dbraw/zinc/08/03/17/562080317.db2.gz HPWUXBOOEFNNHT-LXFBAYGMSA-N 1 0 506.090 5.243 1 10 KKCFRO CN(CCC=C1c2ccccc2CCc2ccccc21)C(=O)Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000040865094 562081145 /nfs/dbraw/zinc/08/11/45/562081145.db2.gz FBGLPECKCFZJFU-UHFFFAOYSA-N 1 0 522.733 6.563 1 10 KKCFRO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCC[NH2+]CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000043531650 562649168 /nfs/dbraw/zinc/64/91/68/562649168.db2.gz VVRKSBXZCHBIHX-UHFFFAOYSA-N 1 0 577.640 5.419 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCN5CCOCC5)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049780247 562681545 /nfs/dbraw/zinc/68/15/45/562681545.db2.gz NEXPUKDWQHQDNH-UHFFFAOYSA-N 1 0 648.171 7.210 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCCO)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049785701 562684106 /nfs/dbraw/zinc/68/41/06/562684106.db2.gz FYOMVZLUPUXDOP-UHFFFAOYSA-N 1 0 593.091 7.260 1 10 KKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(Nc4nc(N)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049785725 562684143 /nfs/dbraw/zinc/68/41/43/562684143.db2.gz IISIJWXORVUOQJ-UHFFFAOYSA-N 1 0 553.001 7.187 1 10 KKCFRO CC[NH+](CC)CCNC(=O)c1cc(I)cc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000049844757 562688584 /nfs/dbraw/zinc/68/85/84/562688584.db2.gz BLZCUBCPELDOJA-UHFFFAOYSA-N 1 0 661.566 5.188 1 10 KKCFRO COc1ccc2cc1Oc1cc3c(ccnc3Cc3ccc(cc3)COc3c(O)c4c(cc3OC)CC[N@@H+](C)[C@H]4C2)cc1OC ZINC000049877638 562690222 /nfs/dbraw/zinc/69/02/22/562690222.db2.gz CDOJYPOTMCBEQY-LJAQVGFWSA-N 1 0 604.703 7.013 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(C(F)(F)F)cc4)cc3)CC2)c(OC)c1 ZINC000049918077 562694390 /nfs/dbraw/zinc/69/43/90/562694390.db2.gz CRPUOAUSLPENOO-UHFFFAOYSA-N 1 0 584.639 5.307 1 10 KKCFRO CCCCN1c2ccc(Cl)cc2C(C)(C)/C1=C\C=C\C1=[N+](CCCC)c2ccc(Cl)cc2C1(C)C ZINC000060246818 562702621 /nfs/dbraw/zinc/70/26/21/562702621.db2.gz NQCLEQZJIKDKGB-UHFFFAOYSA-N 1 0 510.573 9.208 1 10 KKCFRO CC1(C)c2c(ccc3ccccc23)[N+](CCCc2ccccc2)=C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc3ccccc3c2C1(C)C ZINC000084668724 562747713 /nfs/dbraw/zinc/74/77/13/562747713.db2.gz LHZDWBAVGAQVQY-UHFFFAOYSA-N 1 0 665.945 11.873 1 10 KKCFRO O=C(NN1C(=O)[C@@H](C[NH+]2CCCCC2)S[C@@H]1c1ccccc1O)c1ccc(-n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000095617440 562788035 /nfs/dbraw/zinc/78/80/35/562788035.db2.gz PHXFGDWENVUGTA-JRYPVQGPSA-N 1 0 789.550 7.057 1 10 KKCFRO O=C(NN1C(=O)[C@H](C[NH+]2CCCCC2)S[C@@H]1c1ccccc1O)c1ccc(-n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000095617442 562788038 /nfs/dbraw/zinc/78/80/38/562788038.db2.gz PHXFGDWENVUGTA-RYWJPUDZSA-N 1 0 789.550 7.057 1 10 KKCFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095796141 562789146 /nfs/dbraw/zinc/78/91/46/562789146.db2.gz MCGBAAIIZRDNLV-UTKFAANNSA-N 1 0 596.772 5.164 1 10 KKCFRO C=Cc1c[n+]2c(c([O-])c1C[C@H]1c3[nH]c4ccccc4c3CCN1C)-c1[nH]c3c(ccc(O)c3[C@H]3CCC[N@@H+]3C)c1CC2 ZINC000102129877 562812681 /nfs/dbraw/zinc/81/26/81/562812681.db2.gz OHCOERJBPMQGOK-IZLXSDGUSA-O 1 0 560.722 5.752 1 10 KKCFRO COc1ccc(N2CC[NH+](C[C@H](O)CSc3nnc(-c4ccc(Br)cc4)c4ccccc43)CC2)cc1 ZINC000103189413 562815587 /nfs/dbraw/zinc/81/55/87/562815587.db2.gz RCWOHQRNVKXGTO-QHCPKHFHSA-N 1 0 565.537 5.343 1 10 KKCFRO CCCCCn1c(/C=C/C=C2/N(CCCC)c3cc(Cl)c(Cl)cc3N2CCCCC)[n+](CCCC)c2cc(Cl)c(Cl)cc21 ZINC000150455480 562843457 /nfs/dbraw/zinc/84/34/57/562843457.db2.gz KWYWEULYVHSAMT-UHFFFAOYSA-N 1 0 665.601 11.704 1 10 KKCFRO CCOC(=O)CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000169323239 562856991 /nfs/dbraw/zinc/85/69/91/562856991.db2.gz CBARXTJAHHUETB-UHFFFAOYSA-N 1 0 535.622 5.085 1 10 KKCFRO CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3C2=C[N+](=NC(N)=O)CC=C2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000377825244 562896167 /nfs/dbraw/zinc/89/61/67/562896167.db2.gz PIDJRYZVLKJXSB-MUUNZHRXSA-O 1 0 569.642 5.752 1 10 KKCFRO COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c([C@H]5C=CC[C@H](CC[NH2+]C6CCCC6)C5)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596362 565155437 /nfs/dbraw/zinc/15/54/37/565155437.db2.gz NRLQMNYBCILIPO-DNPCTQPUSA-N 1 0 655.856 7.264 1 10 biogenic,in-vitro KKCFRO COc1c(O)c(O)cc([C@@H]2C[C@H](O)[C@@H]3CC[C@@H](c4ccc(O)c([C@H]5C=CC[C@H]6C[C@H]([NH2+]C7CCCCC7)C=C[C@H]65)c4)C[C@@H]3O2)c1Cc1cc[nH]c1 ZINC000085596340 291964468 /nfs/dbraw/zinc/96/44/68/291964468.db2.gz NVIVSQHDBILULL-QBRJWBIUSA-N 1 0 693.905 7.818 1 10 biogenic,in-vitro KKCFRO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651974 561723144 /nfs/dbraw/zinc/72/31/44/561723144.db2.gz TVRYKHLITVVFBH-PMERELPUSA-N 1 0 516.663 6.039 1 10 KKCFRO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[N@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651956 561723163 /nfs/dbraw/zinc/72/31/63/561723163.db2.gz KIYASJXFIUZQLU-PMERELPUSA-N 1 0 500.664 6.373 1 10 KKCFRO C[N+](C)(CCCNc1cc(Cl)ccc1Sc1ccccc1)c1ccc(OCc2ccccc2)cc1 ZINC000013677741 561724333 /nfs/dbraw/zinc/72/43/33/561724333.db2.gz WSIJSXPGSZVXCG-UHFFFAOYSA-N 1 0 504.119 8.139 1 10 KKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2Cl)c1 ZINC000013863501 561735112 /nfs/dbraw/zinc/73/51/12/561735112.db2.gz ZWVWVSNBUVICLD-NVQSTNCTSA-N 1 0 502.406 5.241 1 10 KKCFRO CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)[N@H+](C)Cc1ccc(N(C)C)cc1 ZINC000026282524 561779308 /nfs/dbraw/zinc/77/93/08/561779308.db2.gz MQCXCVXRRAKLPR-ACHIHNKUSA-N 1 0 600.804 5.461 1 10 KKCFRO CCCCCCNC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(-c3ccc(OC[C@@H]4[NH2+]CCc5cc(O)c(O)cc54)cc3)c2)cc1 ZINC000026385080 561784096 /nfs/dbraw/zinc/78/40/96/561784096.db2.gz XGBKDGIMRVZUCW-YTTGMZPUSA-N 1 0 644.794 6.533 1 10 KKCFRO C[C@@](CCC(O)(c1ccccc1)c1ccccc1)(c1ccc(O)cc1)c1ccc(O)c(C[NH+]2CCCCCC2)c1 ZINC000026482941 561792036 /nfs/dbraw/zinc/79/20/36/561792036.db2.gz KSEKFDKIQTVMHR-PGUFJCEWSA-N 1 0 535.728 7.496 1 10 KKCFRO CN(C)C(=O)n1cc(C(=O)c2ccn3c2CS[C@@H]3c2ccc[n+](NC(=O)c3cccnc3)c2)c2ccc(-c3ccc(F)cc3)cc21 ZINC000026738059 561817798 /nfs/dbraw/zinc/81/77/98/561817798.db2.gz BHZPEDRIFRPHFX-FQCJMOFRSA-N 1 0 631.713 6.909 1 10 KKCFRO Cc1nc(-c2c3ccccc3nc3ccccc32)sc1CCOC(=O)c1ccc(NN=Nc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000027105637 561839975 /nfs/dbraw/zinc/83/99/75/561839975.db2.gz GAAQMKUASIFXNP-UHFFFAOYSA-N 1 0 585.693 7.614 1 10 KKCFRO CCCC[NH+](CCCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000028008702 561896130 /nfs/dbraw/zinc/89/61/30/561896130.db2.gz WHRCBDGDHAZWGM-UHFFFAOYSA-N 1 0 522.520 9.060 1 10 KKCFRO Cc1cc(-c2c(F)cc3c(c2F)n(C2CC2)ccc3=[NH+][N-]c2c3ccccc3[nH+]c3ccccc32)cc(C)n1 ZINC000028103883 561902010 /nfs/dbraw/zinc/90/20/10/561902010.db2.gz HORIMFDWDSQINW-PNFNHJRFSA-N 1 0 517.583 7.562 1 10 KKCFRO O=S(=O)(Nc1cccc(Oc2cccc(C(F)(F)F)c2)c1)N1CCC([NH2+]Cc2ccccc2O)CC1 ZINC000028563063 561935420 /nfs/dbraw/zinc/93/54/20/561935420.db2.gz DUHDSKMCOPWGII-UHFFFAOYSA-N 1 0 521.561 5.114 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)nc3c2CCCC3)ccc1O ZINC000028760648 561957932 /nfs/dbraw/zinc/95/79/32/561957932.db2.gz KEIZPCCEUJQQII-UHFFFAOYSA-N 1 0 526.472 6.573 1 10 KKCFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O ZINC000028761524 561958060 /nfs/dbraw/zinc/95/80/60/561958060.db2.gz BJQJPWBNGKFUEG-UHFFFAOYSA-N 1 0 540.377 6.713 1 10 KKCFRO Cc1c(C[N@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(N)cc2)n1C ZINC000028897778 561979361 /nfs/dbraw/zinc/97/93/61/561979361.db2.gz AQIPJIQPPWTJAY-UHFFFAOYSA-N 1 0 594.106 5.348 1 10 KKCFRO COc1ccc2nc3cc(Cl)ccc3c(Cc3cc(C[NH+]4CCCC4)c([O-])c(C[NH+]4CCCC4)c3)c2n1 ZINC000040897145 562083148 /nfs/dbraw/zinc/08/31/48/562083148.db2.gz ROHMNENIKCEFHR-UHFFFAOYSA-N 1 0 517.073 5.933 1 10 KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OCCc3ccccc3)c2)ccc1O ZINC000085625506 560069369 /nfs/dbraw/zinc/06/93/69/560069369.db2.gz IMKRWMNDQCOVQQ-QCENPCRXSA-N 1 0 599.724 5.779 1 10 biogenic,in-vitro KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+]C3CCCCC3)cc2)cc1O ZINC000085569208 560069960 /nfs/dbraw/zinc/06/99/60/560069960.db2.gz XVLFWZAXNHZTRU-JQIJEIRASA-N 1 0 525.645 6.746 1 10 biogenic,in-vitro KKCFRO Oc1ccc(/C=C/c2c3cccc(O)c3c(O)c(O)c2CCc2ccc(C[NH2+]C3CCCC3)cc2)cc1O ZINC000085569213 560070005 /nfs/dbraw/zinc/07/00/05/560070005.db2.gz UVVHZVRIDFNOIY-FYWRMAATSA-N 1 0 511.618 6.356 1 10 biogenic,in-vitro KKCFRO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000049033000 562663395 /nfs/dbraw/zinc/66/33/95/562663395.db2.gz SFAXUTJKZSKGCN-UHFFFAOYSA-N 1 0 531.075 6.187 1 10 KKCFRO C[C@H]1CCCCCCC[N@H+](CCCn2cc(-c3c(O)c(=O)cc4[nH]cccc3-4)c(-c3c(O)c(=O)cc4[nH]cccc3-4)c2)C1 ZINC000049804022 562686350 /nfs/dbraw/zinc/68/63/50/562686350.db2.gz LGDWVQUZDQKWEQ-QHCPKHFHSA-N 1 0 580.729 7.423 1 10 KKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(NC(=O)c4ccc(Cl)cc4)cc3)CC2)c(C)c1 ZINC000053201311 562696462 /nfs/dbraw/zinc/69/64/62/562696462.db2.gz MKNMNOKYGSTFJI-UHFFFAOYSA-N 1 0 535.088 5.242 1 10 KKCFRO COc1ccc(N(Cc2ccccc2)C2CC[NH+]([C@@H](C)CCNC(=O)c3c(Cl)cncc3Cl)CC2)cc1 ZINC000082154111 562740239 /nfs/dbraw/zinc/74/02/39/562740239.db2.gz VKIFWYHMRZAMEW-NRFANRHFSA-N 1 0 541.523 6.077 1 10 KKCFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3cnc(Cl)cc3C)CC2)cc1 ZINC000082155026 562740427 /nfs/dbraw/zinc/74/04/27/562740427.db2.gz KONUPWFAXUVZPY-HSZRJFAPSA-N 1 0 536.120 5.435 1 10 KKCFRO CCC[NH+](CCC)Cc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+][C@H](C)c2ccccc2)ccc1[O-] ZINC000095590783 562775341 /nfs/dbraw/zinc/77/53/41/562775341.db2.gz XTCNLNFOOFASIW-QGXKGNFASA-N 1 0 517.714 5.067 1 10 KKCFRO COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)[NH2+][C@@H]4C)cc(-c3cc(-c4c(O)cc5c(c4OC)C(C)=N[C@H](C)C5)c4cc(C)cc(OC)c4c3O)c(O)c12 ZINC000095615418 562787274 /nfs/dbraw/zinc/78/72/74/562787274.db2.gz NYSXYPCUWVSERK-VDKIKQQVSA-N 1 0 768.907 9.513 1 10 KKCFRO O=C(NN1C(=O)[C@H](C[NH+]2CCCCC2)S[C@H]1c1ccccc1O)c1ccc(-n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000095617441 562787995 /nfs/dbraw/zinc/78/79/95/562787995.db2.gz PHXFGDWENVUGTA-ARPOTICCSA-N 1 0 789.550 7.057 1 10 KKCFRO O=C(NN1C(=O)[C@@H](C[NH+]2CCCCC2)S[C@H]1c1ccccc1O)c1ccc(-n2c(=O)c3cc(Br)cc(Br)c3nc2-c2ccccc2)cc1 ZINC000095617439 562787999 /nfs/dbraw/zinc/78/79/99/562787999.db2.gz PHXFGDWENVUGTA-GERKYKROSA-N 1 0 789.550 7.057 1 10 KKCFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095773679 562788983 /nfs/dbraw/zinc/78/89/83/562788983.db2.gz ZFFZXEWYNKASTE-DLWGQWRRSA-N 1 0 593.731 5.699 1 10 KKCFRO C[NH+]1CCC2(CC1)c1cc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)ccc1NC2=O ZINC000103243207 562819663 /nfs/dbraw/zinc/81/96/63/562819663.db2.gz BHAPGOUPQLWNMP-UHFFFAOYSA-N 1 0 501.389 5.271 1 10 KKCFRO Cc1sc(NC(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1C(=O)Nc1cc(C(=O)Nc2cc(C(=O)NCCC[NH+](C)C)n(C)c2)n(CCC(C)C)c1 ZINC000165012086 562849829 /nfs/dbraw/zinc/84/98/29/562849829.db2.gz NRNRXUPLPCXPKE-UHFFFAOYSA-N 1 0 775.932 6.456 1 10 KKCFRO C[NH+]1CCN(CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105725 562874972 /nfs/dbraw/zinc/87/49/72/562874972.db2.gz UOOWTBGFMRENNI-IADYIPOJSA-N 1 0 623.822 5.305 1 10 KKCFRO Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCCN5CC[NH+](C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105651 562874979 /nfs/dbraw/zinc/87/49/79/562874979.db2.gz BZOUUBIRKYGNHF-IADYIPOJSA-N 1 0 559.757 6.209 1 10 KKCFRO CC[NH+](CC)Cc1cc(N(c2cc(C)nc3cc(Cl)ccc32)S(=O)(=O)c2cc(Cl)ccc2Cl)ccc1O ZINC000207783024 562876819 /nfs/dbraw/zinc/87/68/19/562876819.db2.gz PSIOKFMJLICGEE-UHFFFAOYSA-N 1 0 578.949 7.578 1 10 KKCFRO CC1(C)c2cc(Cl)ccc2[N+](CCCc2ccccc2)=C1/C=C/C=C1/N(CCCc2ccccc2)c2ccc(Cl)cc2C1(C)C ZINC000299844695 562889372 /nfs/dbraw/zinc/88/93/72/562889372.db2.gz SNASIPHDQMTNOG-UHFFFAOYSA-N 1 0 634.715 10.873 1 10 KKCFRO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCC[NH+]3CCCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653840692 562914851 /nfs/dbraw/zinc/91/48/51/562914851.db2.gz KJPGKQRIVKZTSQ-UHFFFAOYSA-N 1 0 510.590 5.084 1 10 KKCFRO CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3ccnc(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592646 565148530 /nfs/dbraw/zinc/14/85/30/565148530.db2.gz YVFYODBUPLOBPH-WUFPYCDTSA-N 1 0 631.814 5.501 1 10 biogenic,in-vitro KKCFRO [NH3+]COc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OCc4cccc(O)c4)c23)ccc1O ZINC000085625321 565158265 /nfs/dbraw/zinc/15/82/65/565158265.db2.gz YCTJEUSRPRQBBS-ZWCNPRETSA-N 1 0 653.772 6.176 1 10 biogenic,in-vitro KKCFRO