smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1c(Br)cc(Br)c(C=Nn2c(=S)[n-]nc2-c2ccccc2)c1Br ZINC000003043857 552274653 /nfs/dbraw/zinc/27/46/53/552274653.db2.gz ZEZCBQRHYPXYGH-FBCYGCLPSA-N -2 0 533.043 5.483 50 30 KKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc([N+](=O)[O-])ccc4[O-])c3)ccc2O)c1 ZINC000003091140 552286662 /nfs/dbraw/zinc/28/66/62/552286662.db2.gz SSECRULXHDRPDE-RABJZLPGSA-N -2 0 528.477 5.417 50 30 KKEARL Cc1ccc(NC(=O)c2ccccc2/N=C/c2cc(Cl)cc(Cl)c2[O-])c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000003126441 552291600 /nfs/dbraw/zinc/29/16/00/552291600.db2.gz MJZDVFPUVGOBSW-AWNSZPOUSA-N -2 0 587.290 8.773 50 30 KKEARL CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000084758141 553678293 /nfs/dbraw/zinc/67/82/93/553678293.db2.gz OBZHEBDUNPOCJG-BLYQTLGGSA-N -2 0 570.767 6.828 50 30 KKEARL O=S(=O)([O-])c1ccc([NH+]=C2C=CC(=C(c3ccc(Nc4cccc(S(=O)(=O)[O-])c4)cc3)c3ccc(Nc4cccc(S(=O)(=O)[O-])c4)cc3)C=C2)cc1 ZINC000095615192 553705808 /nfs/dbraw/zinc/70/58/08/553705808.db2.gz QEJOESQJOWWNSS-UHFFFAOYSA-N -2 0 755.852 7.615 50 30 in-vitro KKEARL O=C([N-]Cc1cccc(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)F ZINC000097945461 553772424 /nfs/dbraw/zinc/77/24/24/553772424.db2.gz JXXLOQVVIUDSTN-UHFFFAOYSA-N -2 0 528.240 5.425 50 30 KKEARL Cc1ccc2oc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)cc([N+](=O)[O-])c4[O-])ccc3[O-])nc2c1 ZINC000027500999 553826369 /nfs/dbraw/zinc/82/63/69/553826369.db2.gz YMAPSNHQLCCHEY-FJEPWZHXSA-N -2 0 513.937 7.117 50 30 KKEARL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000029747398 553847021 /nfs/dbraw/zinc/84/70/21/553847021.db2.gz IUAWEQZFBRZKSQ-QFIPXVFZSA-N -2 0 586.478 6.034 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)nn(C)c1C ZINC000097965581 553905512 /nfs/dbraw/zinc/90/55/12/553905512.db2.gz UNIZBVZGEDUKLC-YHEFNUSBSA-N -2 0 749.979 9.266 50 30 KKEARL COc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc5ccccc5c4S(=O)(=O)[O-])c3=O)n2)cc1 ZINC000100006071 554178292 /nfs/dbraw/zinc/17/82/92/554178292.db2.gz JOLMDMGFPZHBIP-HMZBKAONSA-N -2 0 583.651 5.438 50 30 KKEARL CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC ZINC000058638840 554364937 /nfs/dbraw/zinc/36/49/37/554364937.db2.gz OZSITQMWYBNPMW-GDLZYMKVSA-N -2 0 592.795 8.953 50 30 in-vitro,metabolite KKEARL Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000101760091 554836939 /nfs/dbraw/zinc/83/69/39/554836939.db2.gz GGTONOBVPXHKCM-AVRWGWEMSA-N -2 0 525.586 5.597 50 30 KKEARL CCCCCCCCOc1ccc(C(c2c([O-])nc3n(c2=O)CCCS3)c2c([O-])nc3n(c2=O)CCCS3)cc1 ZINC000102611626 554981487 /nfs/dbraw/zinc/98/14/87/554981487.db2.gz CTAIUTINNDDEIG-UHFFFAOYSA-N -2 0 584.764 5.122 50 30 KKEARL N#CCCn1[n-]c(-c2ccccc2)c(C(c2c(=O)n(CCC#N)[n-]c2-c2ccccc2)c2cc(Cl)c([O-])c(Cl)c2)c1=O ZINC000102835988 555080279 /nfs/dbraw/zinc/08/02/79/555080279.db2.gz OBBJBEOMRXNTQG-DEOSSOPVSA-N -3 0 599.478 6.432 50 30 KKEARL O=C([O-])CCCCCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@@H]1c1ccc(Br)cc1 ZINC000102864125 555093953 /nfs/dbraw/zinc/09/39/53/555093953.db2.gz LIDRFUKVDJTGKF-NHFXJNLRSA-N -2 0 551.231 5.278 50 30 KKEARL O=C([O-])[C@H](CCCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150339334 571457383 /nfs/dbraw/zinc/45/73/83/571457383.db2.gz XGFIPUBTTVYBBV-XIFFEERXSA-N -2 0 678.742 6.357 50 30 KKEARL O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150461915 571506578 /nfs/dbraw/zinc/50/65/78/571506578.db2.gz ZCIGXLUYTDHBRN-UHFFFAOYSA-N -2 0 952.212 9.238 50 30 KKEARL O=C([N-]CCN(CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000150527706 571520466 /nfs/dbraw/zinc/52/04/66/571520466.db2.gz QQDHBVRWRWOSOY-UHFFFAOYSA-N -2 0 740.597 5.354 50 30 KKEARL CC(C)(c1ccc(N=Cc2cc(Br)cc(Br)c2[O-])cc1)c1ccc(N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000252617746 572268950 /nfs/dbraw/zinc/26/89/50/572268950.db2.gz KZGFCBNQHCKMRJ-UHFFFAOYSA-N -2 0 750.123 9.975 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(Br)c4[O-])ccc3[nH]2)cc1 ZINC000252623105 572269837 /nfs/dbraw/zinc/26/98/37/572269837.db2.gz OKIKXDSJDNFRPA-UHFFFAOYSA-N -2 0 748.067 9.192 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)nn(C)c1C ZINC000252629764 572271179 /nfs/dbraw/zinc/27/11/79/572271179.db2.gz UNIZBVZGEDUKLC-DIPNUNPCSA-N -2 0 749.979 9.266 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000257198939 572306089 /nfs/dbraw/zinc/30/60/89/572306089.db2.gz MONAOJUXJOXWQB-SFPHBOFTSA-N -2 0 738.962 10.123 50 30 KKEARL COc1ccccc1[N-]S(=O)(=O)c1ccc(N=NC(C)CCc2ccc3oc(C(=O)[O-])c(C)c3c2)c([N+](=O)[O-])c1 ZINC000254756897 1072876961 /nfs/dbraw/zinc/87/69/61/1072876961.db2.gz NCHKMHLZSYZPNB-UHFFFAOYSA-N -2 0 566.592 5.578 50 30 KKEARL COc1ccc2cc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])ccc2c1 ZINC000254769070 1072878526 /nfs/dbraw/zinc/87/85/26/1072878526.db2.gz HTKFUDZBVHKDAR-UHFFFAOYSA-N -2 0 534.550 5.092 50 30 KKEARL CC(C)(C)c1ccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])cc1 ZINC000002266048 552085395 /nfs/dbraw/zinc/08/53/95/552085395.db2.gz IYQBQAHNBXOZQL-LSHDLFTRSA-N -2 0 510.255 6.018 50 30 KKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc2cc3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3nc2c1 ZINC000004119172 552438939 /nfs/dbraw/zinc/43/89/39/552438939.db2.gz AOYHQNBAFJPXRP-VVKIDXDZSA-N -2 0 555.248 8.914 50 30 KKEARL O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(=O)Nc3ccc(/C=C/C(=O)c4ccccc4)cc3)cc(N3C(=O)c4ccc(C(=O)[O-])cc4C3=O)c1)C2=O ZINC000008442430 553043743 /nfs/dbraw/zinc/04/37/43/553043743.db2.gz WJWRDBNAUIUGIE-OVCLIPMQSA-N -2 0 705.635 5.833 50 30 KKEARL CCCCCCCCCCOc1cc(OCCCCCCCCCC)cc(N(CC(=O)[O-])CC(=O)[O-])c1 ZINC000014276972 553509738 /nfs/dbraw/zinc/50/97/38/553509738.db2.gz SWOCSPJYINCHOW-UHFFFAOYSA-N -2 0 521.739 7.701 50 30 KKEARL O=C([O-])c1[nH]c(C(=O)[O-])c(CC(F)(F)C(F)(F)C(F)(F)F)c1CC(F)(F)C(F)(F)C(F)(F)F ZINC000073258550 553652646 /nfs/dbraw/zinc/65/26/46/553652646.db2.gz GALFVTLALVXPCQ-UHFFFAOYSA-N -2 0 519.185 5.162 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(Oc3cc(C(=O)[O-])cc(C(=O)[O-])c3)ccc2C(=O)[O-])cc1 ZINC000085867408 553687685 /nfs/dbraw/zinc/68/76/85/553687685.db2.gz FJGPDGQXRAXQJH-UHFFFAOYSA-N -3 0 744.882 9.985 50 30 biogenic KKEARL O=S(=O)([O-])c1ccc(Nc2ccc(C(c3ccc(Nc4ccc(S(=O)(=O)[O-])cc4)cc3)=C3C=CC(=[NH+]c4ccc(S(=O)(=O)[O-])cc4)C=C3)cc2)cc1 ZINC000095100993 553699866 /nfs/dbraw/zinc/69/98/66/553699866.db2.gz RFKJHQXSLBUONF-UHFFFAOYSA-N -2 0 755.852 7.615 50 30 in-vitro KKEARL Cc1cc(/N=C/c2cc(Br)cc(Br)c2[O-])ccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000097944335 553769330 /nfs/dbraw/zinc/76/93/30/553769330.db2.gz HNFYBNMEORGUOF-AGGYBRLQSA-N -2 0 645.971 7.957 50 30 KKEARL C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948891 553797621 /nfs/dbraw/zinc/79/76/21/553797621.db2.gz BZIHEQIKCIYQNH-CKHZBKONSA-N -2 0 612.646 6.970 50 30 KKEARL CC1(C)C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C[C@](C)(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000097959280 553862275 /nfs/dbraw/zinc/86/22/75/553862275.db2.gz BSWAZZZBWQKTQY-UFBFGSQYSA-N -2 0 562.342 5.470 50 30 KKEARL O=C([N-]CCCCCCCC[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959334 553862876 /nfs/dbraw/zinc/86/28/76/553862876.db2.gz XGVQCQCSKQRLRU-UHFFFAOYSA-N -2 0 760.354 8.197 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000097984750 554018178 /nfs/dbraw/zinc/01/81/78/554018178.db2.gz VNSADZOTPRXHCB-NSOVKSMOSA-N -2 0 740.474 7.281 50 30 KKEARL COC(=O)[C@@]([N-]c1nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2s1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000097999889 554046817 /nfs/dbraw/zinc/04/68/17/554046817.db2.gz FWNHESCTZLKJBR-SFHVURJKSA-N -2 0 644.299 6.189 50 30 KKEARL O=[N+]([O-])c1ccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4ccc([N+](=O)[O-])cc4)c3)ccc2[O-])cc1 ZINC000100494590 554403985 /nfs/dbraw/zinc/40/39/85/554403985.db2.gz DPPZNPXRQPQJNB-DPCVLPDWSA-N -2 0 546.517 5.248 50 30 KKEARL CC(C)(C)c1cc(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000106322721 571411839 /nfs/dbraw/zinc/41/18/39/571411839.db2.gz VDPJAAUEUBWIOZ-CKAVWYQXSA-N -2 0 524.618 6.358 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c1[O-] ZINC000106444905 571412632 /nfs/dbraw/zinc/41/26/32/571412632.db2.gz QGPWJWZLXCSOBQ-SRVPEEEPSA-N -2 0 524.618 6.358 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(-c2c3ccc([O-])cc3oc3cc(=O)ccc2-3)c(C(=O)[O-])c1 ZINC000108968086 571427789 /nfs/dbraw/zinc/42/77/89/571427789.db2.gz XKFGZSAKZAPLGI-UHFFFAOYSA-N -2 0 613.795 10.169 50 30 KKEARL COc1cc(-c2ccc(/N=C/c3c(C)c(Cl)c(C)c([N+](=O)[O-])c3[O-])c(OC)c2)ccc1/N=C/c1c(C)c(Cl)c(C)c([N+](=O)[O-])c1[O-] ZINC000150352617 571462565 /nfs/dbraw/zinc/46/25/65/571462565.db2.gz RUGHVPZTCRMHLQ-UUCTZZFFSA-N -2 0 667.502 8.640 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/c1ccccc1/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000150383906 571468048 /nfs/dbraw/zinc/46/80/48/571468048.db2.gz BKTUIUCKDAAORP-ZZULHHKVSA-N -2 0 631.944 7.649 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000150387310 571469953 /nfs/dbraw/zinc/46/99/53/571469953.db2.gz NMZWFBNRVZWWDH-DUDAOGGISA-N -3 0 734.916 10.246 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(NC(=O)C2=CC(=NNc3cc(C(=O)[O-])c(O)cc3Cl)c3ccccc3C2=O)cc1S(=O)(=O)[O-] ZINC000150397809 571477018 /nfs/dbraw/zinc/47/70/18/571477018.db2.gz ANUFAIXFKYZFSF-CPHIHMHPSA-N -2 0 823.409 11.717 50 30 KKEARL O=C([O-])c1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(NC(=O)c4cc([N+](=O)[O-])ccc4C(=O)[O-])cc3)cc2)cc1 ZINC000150408800 571481202 /nfs/dbraw/zinc/48/12/02/571481202.db2.gz KFHVWBXPBHARCS-OGBZJDJUSA-N -2 0 754.664 7.196 50 30 KKEARL O=C([O-])CCCCCCCCCCNC1=C(n2nnc3ccccc32)C(=O)C(NCCCCCCCCCCC(=O)[O-])=C(n2nnc3ccccc32)C1=O ZINC000150464171 571507712 /nfs/dbraw/zinc/50/77/12/571507712.db2.gz LJDQRFPZLCFFGC-UHFFFAOYSA-N -2 0 740.906 6.735 50 30 KKEARL Cc1c(Br)cc(C2(c3cc(Br)c(C)c(Br)c3[O-])OS(=O)(=O)c3ccccc32)c([O-])c1Br ZINC000163787974 571543313 /nfs/dbraw/zinc/54/33/13/571543313.db2.gz UTVKWETYMZZUCP-UHFFFAOYSA-N -2 0 698.021 6.775 50 30 KKEARL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000245240877 572214755 /nfs/dbraw/zinc/21/47/55/572214755.db2.gz USIJEEKKTMOYFX-QLCFYSHTSA-N -2 0 538.559 5.350 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253501797 572294910 /nfs/dbraw/zinc/29/49/10/572294910.db2.gz IPNHFMOCGOTVDP-XHQFZBPTSA-N -2 0 556.784 7.505 50 30 KKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc3cc4ccc(/N=C/c5cc([N+](=O)[O-])ccc5[O-])cc4nc3c2)c1 ZINC000012576410 1069730395 /nfs/dbraw/zinc/73/03/95/1069730395.db2.gz IYNGYVGQHYHIHW-RABJZLPGSA-N -2 0 507.462 6.117 50 30 KKEARL O=[N+]([O-])c1cccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4cccc([N+](=O)[O-])c4)c3)ccc2[O-])c1 ZINC000002832001 1069823691 /nfs/dbraw/zinc/82/36/91/1069823691.db2.gz AMAWLUNNVWHEON-DPCVLPDWSA-N -2 0 546.517 5.248 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(Oc3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000254287214 1072842970 /nfs/dbraw/zinc/84/29/70/1072842970.db2.gz PGKDORDWRWBNRF-UHFFFAOYSA-N -2 0 532.534 5.332 50 30 KKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3[O-])nc21 ZINC000003114211 552290077 /nfs/dbraw/zinc/29/00/77/552290077.db2.gz ZNFAKUTVWCHSSW-YSURURNPSA-N -2 0 502.162 6.490 50 30 KKEARL CC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000004015253 552426446 /nfs/dbraw/zinc/42/64/46/552426446.db2.gz KASFPDAQDLAMSV-DBMXBCQFSA-N -2 0 698.773 8.485 50 30 KKEARL Cc1c(Br)c([O-])c(Br)cc1C(c1ccccc1S(=O)(=O)[O-])=C1C=C(Br)C(=O)C(Br)=C1C ZINC000004261797 552453755 /nfs/dbraw/zinc/45/37/55/552453755.db2.gz INBQSOALTMPZQK-GHRIWEEISA-N -2 0 698.021 6.805 50 30 KKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccc(C3(c4ccc(/N=C/c5cc([N+](=O)[O-])ccc5[O-])cc4)c4ccccc4-c4ccccc43)cc2)c1 ZINC000008399330 553000837 /nfs/dbraw/zinc/00/08/37/553000837.db2.gz AITRIMUKCVUSEG-FPFARLDVSA-N -2 0 646.659 8.779 50 30 KKEARL CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])c1 ZINC000008399373 553001094 /nfs/dbraw/zinc/00/10/94/553001094.db2.gz PTIHKHKRINRKJX-UHFFFAOYSA-N -2 0 668.897 9.643 50 30 KKEARL Cc1cc(/C=C2\S/C(=N\c3cccc(Cl)c3Cl)NC2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000097960414 553871288 /nfs/dbraw/zinc/87/12/88/553871288.db2.gz TVWFSIMHBZLPQB-GRSHGNNSSA-N -2 0 530.389 5.689 50 30 KKEARL O=C([N-]CCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097972957 553967767 /nfs/dbraw/zinc/96/77/67/553967767.db2.gz QQQGPAVTWYEXQR-UHFFFAOYSA-N -2 0 808.292 8.257 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000098050354 554173888 /nfs/dbraw/zinc/17/38/88/554173888.db2.gz ROSSMFKVPBBPOJ-DUUIQBMXSA-N -2 0 719.905 10.750 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccccc1-c1c[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O ZINC000100854449 554493418 /nfs/dbraw/zinc/49/34/18/554493418.db2.gz YJPOGYNOFMQAQV-GDLZYMKVSA-N -2 0 556.769 7.910 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)CC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000100858304 554494124 /nfs/dbraw/zinc/49/41/24/554494124.db2.gz XIFIGDUSGHKYLV-UHFFFAOYSA-N -2 0 608.776 8.495 50 30 KKEARL O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3[O-])cc2)c1[O-] ZINC000101667526 554822840 /nfs/dbraw/zinc/82/28/40/554822840.db2.gz MGSCMWQPWSCNHH-WDBPGAOMSA-N -2 0 564.146 5.940 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000150387311 571469939 /nfs/dbraw/zinc/46/99/39/571469939.db2.gz NMZWFBNRVZWWDH-STJXGFDXSA-N -3 0 734.916 10.246 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(OC)c1 ZINC000150398125 571477125 /nfs/dbraw/zinc/47/71/25/571477125.db2.gz VRZHKLCTVSWWBG-QYBWLIAMSA-N -2 0 720.933 10.556 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(OC)ccc1OC ZINC000150398266 571477268 /nfs/dbraw/zinc/47/72/68/571477268.db2.gz QOVIRWIFXYQBLG-BVDVFXSASA-N -2 0 734.960 10.859 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)n[nH]c1C ZINC000150483788 571514593 /nfs/dbraw/zinc/51/45/93/571514593.db2.gz WLTGXWGTRUFOMB-PKTRPXCFSA-N -2 0 692.927 10.182 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(OC)cc1 ZINC000150483896 571514639 /nfs/dbraw/zinc/51/46/39/571514639.db2.gz XXEMDMQAUGXMTQ-QYBWLIAMSA-N -2 0 704.934 10.851 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N/N=c1\cc(-c2ccc(OC)c(C)c2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150558861 571521017 /nfs/dbraw/zinc/52/10/17/571521017.db2.gz GQWKTKHUQJRKQY-CSOVRXNHSA-N -2 0 798.037 8.762 50 30 KKEARL O=C([O-])c1ccc(NN=C2c3ccccc3N(Cc3ccc(CN4C(=O)C(=NNc5ccc(C(=O)[O-])cc5)c5ccccc54)cc3)C2=O)cc1 ZINC000150591583 571522048 /nfs/dbraw/zinc/52/20/48/571522048.db2.gz MUDPTLMITXANRF-FHSCFTOXSA-N -2 0 664.678 5.809 50 30 KKEARL O=C1/C(=C\c2cc(Br)cc(Br)c2[O-])CC/C1=C/c1cc(Br)cc(Br)c1[O-] ZINC000097983628 1069796592 /nfs/dbraw/zinc/79/65/92/1069796592.db2.gz KNTODSPKTQNBLZ-UIYSNZQUSA-N -2 0 607.918 6.978 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 ZINC000254487821 1072858314 /nfs/dbraw/zinc/85/83/14/1072858314.db2.gz MLNPHQJWZTUCBJ-UHFFFAOYSA-N -2 0 588.627 5.454 50 30 KKEARL Cc1ccc2nc(-c3cc(/N=C/c4cc(Cl)cc(I)c4[O-])ccc3[O-])oc2c1 ZINC000003192845 552302634 /nfs/dbraw/zinc/30/26/34/552302634.db2.gz JWCBAPZTWGYMTB-YSURURNPSA-N -2 0 504.711 6.223 50 30 KKEARL Cc1cc(-c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3[O-])c(C)c2)ccc1/N=C/c1cc([N+](=O)[O-])ccc1[O-] ZINC000003194721 552302866 /nfs/dbraw/zinc/30/28/66/552302866.db2.gz IWYTZBPPVWMVPP-CMNXJCJSSA-N -2 0 510.506 6.699 50 30 KKEARL O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c([O-])c(Br)c2)c2ccccc21 ZINC000004215094 552449731 /nfs/dbraw/zinc/44/97/31/552449731.db2.gz UDSAIICHUKSCKT-UHFFFAOYSA-N -2 0 669.967 6.159 50 30 in-man KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(N(CC)CC)cc1 ZINC000008446451 553055586 /nfs/dbraw/zinc/05/55/86/553055586.db2.gz YQLZEQOTTUMWTP-WUXJVPOFSA-N -2 0 746.031 11.688 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000079216736 553670905 /nfs/dbraw/zinc/67/09/05/553670905.db2.gz MONAOJUXJOXWQB-KRJYVQBISA-N -2 0 738.962 10.123 50 30 biogenic KKEARL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1/C(c1ccc(O)c(S(=O)(=O)[O-])c1)=C1\C=CC(=O)C(S(=O)(=O)[O-])=C1 ZINC000085626471 553685382 /nfs/dbraw/zinc/68/53/82/553685382.db2.gz QXYLHATWIZSSFN-MDWZMJQESA-N -3 0 794.040 5.100 50 30 KKEARL FC(F)(F)c1cc([N-]C(=S)SCCSC(=S)[N-]c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1 ZINC000095730765 553711054 /nfs/dbraw/zinc/71/10/54/553711054.db2.gz CDAYUWNNHWEOIN-UHFFFAOYSA-N -2 0 636.574 9.322 50 30 KKEARL C=CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1 ZINC000097944553 553770175 /nfs/dbraw/zinc/77/01/75/553770175.db2.gz JSJOBUIBRUMJFR-JCMHNJIXSA-N -2 0 573.476 6.157 50 30 KKEARL CC1(C)C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C[C@@](C)(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000097959279 553862316 /nfs/dbraw/zinc/86/23/16/553862316.db2.gz BSWAZZZBWQKTQY-PRHODGIISA-N -2 0 562.342 5.470 50 30 KKEARL O=C([O-])c1ccccc1C(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)c4ccccc4C(=O)[O-])c3)cc2)c1 ZINC000097961973 553881882 /nfs/dbraw/zinc/88/18/82/553881882.db2.gz QHCGPTHXFDDQRZ-FLFKKZLDSA-N -2 0 664.670 7.380 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(C(=O)[O-])c(O)cc1Cl ZINC000097962861 553885680 /nfs/dbraw/zinc/88/56/80/553885680.db2.gz IGETXHHNUKOPQI-JOARLSOXSA-N -3 0 812.386 9.973 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000097984748 554018153 /nfs/dbraw/zinc/01/81/53/554018153.db2.gz VNSADZOTPRXHCB-HNRBIFIRSA-N -2 0 740.474 7.281 50 30 KKEARL COC(=O)[C@]([N-]c1nc2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2s1)(NC(=O)c1ccc(Cl)cc1Cl)C(F)(F)F ZINC000097999890 554046839 /nfs/dbraw/zinc/04/68/39/554046839.db2.gz FWNHESCTZLKJBR-GOSISDBHSA-N -2 0 644.299 6.189 50 30 KKEARL CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(I)c4[O-])ccc3[O-])nc2c1 ZINC000100042579 554192712 /nfs/dbraw/zinc/19/27/12/554192712.db2.gz AAFYOQGHVZKLAW-GATIEOLUSA-N -2 0 518.738 6.477 50 30 KKEARL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(S(=O)(=O)N/N=c2\sc3ccc(S(=O)(=O)[O-])cc3n2C)cc1C(=O)[O-] ZINC000150545717 562844398 /nfs/dbraw/zinc/84/43/98/562844398.db2.gz ACLJLSKRXVFLTA-MVJHLKBCSA-N -2 0 731.981 6.234 50 30 KKEARL CC(C)(C)c1cc(/C=N/[C@H]2CCCC[C@H]2/N=C\c2cc(C(C)(C)C)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000106322725 571411926 /nfs/dbraw/zinc/41/19/26/571411926.db2.gz VDPJAAUEUBWIOZ-SQVGAXTMSA-N -2 0 524.618 6.358 50 30 KKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(C2(c3ccc(/N=C/c4cc(Cl)cc(Cl)c4[O-])cc3)c3ccccc3-c3ccccc32)cc1 ZINC000150344170 571459151 /nfs/dbraw/zinc/45/91/51/571459151.db2.gz IBHWTBMGPMWEIG-AIKBDKPMSA-N -2 0 694.445 11.576 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/CCCCCC/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000150383909 571468031 /nfs/dbraw/zinc/46/80/31/571468031.db2.gz YRGVVDIRGPXFOI-KOZSXFMUSA-N -2 0 640.008 7.246 50 30 KKEARL O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(Cc3ccc(O)c(/N=C/c4cc([N+](=O)[O-])cc(Br)c4[O-])c3)cc2O)c1 ZINC000150427934 571491862 /nfs/dbraw/zinc/49/18/62/571491862.db2.gz IMNISECEJFCZDI-SLLOIGAGSA-N -2 0 686.269 6.942 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000253505545 572297070 /nfs/dbraw/zinc/29/70/70/572297070.db2.gz KVBSNHACBJJCBD-OUVPTILESA-N -2 0 642.874 7.829 50 30 KKEARL Cc1[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(c1c(C)[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000150482603 1072904628 /nfs/dbraw/zinc/90/46/28/1072904628.db2.gz QLAGUNFOVHEFHM-VXGBXAGGSA-N -2 0 661.412 6.147 50 30 KKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(OCC(F)(F)C(F)F)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000003090393 552286700 /nfs/dbraw/zinc/28/67/00/552286700.db2.gz HGNVRTFMWKNFMO-BFIAUYAASA-N -2 0 584.180 8.492 50 30 KKEARL CC(C)(C)c1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2/N=C/c2cccc([N+](=O)[O-])c2[O-])c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1 ZINC000004013853 552426012 /nfs/dbraw/zinc/42/60/12/552426012.db2.gz CRBVZTJKUPLBQR-DBMXBCQFSA-N -2 0 698.773 8.485 50 30 KKEARL O=S(=O)([O-])c1cc(/N=C/c2ccccc2O)ccc1/C=C/c1ccc(/N=C\c2ccccc2O)cc1S(=O)(=O)[O-] ZINC000008387069 552993291 /nfs/dbraw/zinc/99/32/91/552993291.db2.gz FYCUGOLTTVWBAH-FYEISBPISA-N -2 0 578.624 5.263 50 30 KKEARL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071788138 553637685 /nfs/dbraw/zinc/63/76/85/553637685.db2.gz WPAALELGEWGQEG-XMMPIXPASA-N -2 0 596.681 5.368 50 30 KKEARL CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc(C(C)(C)C)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000096602419 553756988 /nfs/dbraw/zinc/75/69/88/553756988.db2.gz VDPJAAUEUBWIOZ-JCZNCHDOSA-N -2 0 524.618 6.358 50 30 KKEARL C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948890 553797588 /nfs/dbraw/zinc/79/75/88/553797588.db2.gz BZIHEQIKCIYQNH-SBGHMXQXSA-N -2 0 612.646 6.970 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/c1cccc2c(/N=C/c3cc(Br)cc(Br)c3[O-])cccc12 ZINC000097960179 553868834 /nfs/dbraw/zinc/86/88/34/553868834.db2.gz QARARCSUPYDYQM-UYKANAEJSA-N -2 0 682.004 8.802 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)[O-])cc1NC(=O)CC(=O)c1ccc(CC(=O)C=CC(=O)[O-])cc1 ZINC000097962849 553885675 /nfs/dbraw/zinc/88/56/75/553885675.db2.gz WBSNMEVHZSEOKH-SHHOIMCASA-N -2 0 676.895 9.046 50 30 KKEARL CCCCc1ccc(-c2csc(-n3[n-]c(-c4ccccc4)c(N=Nc4ccc(S(=O)(=O)[O-])cc4)c3=O)n2)cc1 ZINC000097965422 553904495 /nfs/dbraw/zinc/90/44/95/553904495.db2.gz PXOKXIXGURALSE-ZXPTYKNPSA-N -2 0 559.673 5.618 50 30 KKEARL O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000097972958 553967751 /nfs/dbraw/zinc/96/77/51/553967751.db2.gz PFULBWDNFFZRRM-UHFFFAOYSA-N -2 0 685.080 6.805 50 30 KKEARL C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000097984749 554018166 /nfs/dbraw/zinc/01/81/66/554018166.db2.gz VNSADZOTPRXHCB-VSGBNLITSA-N -2 0 740.474 7.281 50 30 KKEARL CCCCCCCCCCCCc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3NC(C)=O)C=C2S(=O)(=O)[O-])cc1 ZINC000100048459 554194097 /nfs/dbraw/zinc/19/40/97/554194097.db2.gz AAKZHIRXVGWBRY-ULIFNZDWSA-N -2 0 633.789 7.876 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000044306705 554301830 /nfs/dbraw/zinc/30/18/30/554301830.db2.gz IPNHFMOCGOTVDP-PBWYTAEDSA-N -2 0 556.784 7.505 50 30 biogenic KKEARL CCCCCCCCCCCCCCCCCC[C@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000100853966 554493093 /nfs/dbraw/zinc/49/30/93/554493093.db2.gz ULITWBUPJGNVRI-HSZRJFAPSA-N -2 0 506.684 7.981 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000101509328 554792053 /nfs/dbraw/zinc/79/20/53/554792053.db2.gz NWGBWZRECMCQNH-UHFFFAOYSA-N -2 0 595.777 8.935 50 30 KKEARL O=[N+]([O-])c1cc(Br)cc(/C=N/c2ccccc2/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1[O-] ZINC000101667635 554822858 /nfs/dbraw/zinc/82/28/58/554822858.db2.gz BSUINOFHKXBAOU-WDBPGAOMSA-N -2 0 564.146 5.940 50 30 KKEARL O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2c(Br)c(Br)c(Br)c(Br)c2S(=O)(=O)[O-])C=C1Br ZINC000150340987 571458056 /nfs/dbraw/zinc/45/80/56/571458056.db2.gz XGEHUIVKAMUHDA-UHFFFAOYSA-N -2 0 985.551 9.156 50 30 KKEARL Cc1cc(I)c(O)c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc(C)cc(I)c4O)cc3)cc2)c1 ZINC000150350063 571461617 /nfs/dbraw/zinc/46/16/17/571461617.db2.gz QKCNTHCUJROOGX-CBLSGYJOSA-N -2 0 686.331 8.016 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1O ZINC000150386533 571469332 /nfs/dbraw/zinc/46/93/32/571469332.db2.gz ILDRBWILVNXPIH-LBLSPRKJSA-N -2 0 690.907 10.548 50 30 KKEARL O=C([N-]CCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150462015 571506551 /nfs/dbraw/zinc/50/65/51/571506551.db2.gz VLWKFORLFOXEBB-UHFFFAOYSA-N -2 0 822.319 8.647 50 30 KKEARL CCCCCCCCCCCCCCCCS(=O)(=O)N/N=c1/cc(-c2ccc(-c3ccccc3)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150579126 571521742 /nfs/dbraw/zinc/52/17/42/571521742.db2.gz YQLVOGYGHCNOAF-HYLXNHFUSA-N -2 0 693.976 8.975 50 30 KKEARL Cc1ccc(S(=O)(=O)[N-]c2ccccc2N=Cc2c3c(cc(Br)c2[O-])oc2c3CCCC2)cc1 ZINC000252616885 572268889 /nfs/dbraw/zinc/26/88/89/572268889.db2.gz KHUBKDHCJFMHDC-UHFFFAOYSA-N -2 0 539.451 6.640 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)C1=CC(=NNc2cc(C(=O)[O-])ccc2O)c2ccccc2C1=O ZINC000254799559 572303544 /nfs/dbraw/zinc/30/35/44/572303544.db2.gz ZHSYRKXDOQEMFY-UHFFFAOYSA-N -2 0 789.008 11.561 50 30 KKEARL O=[N+]([O-])c1cccc(/C=N/c2ccc3c(c2)S(=O)(=O)c2cc(/N=C/c4cccc([N+](=O)[O-])c4[O-])ccc2-3)c1[O-] ZINC000109981739 1071155048 /nfs/dbraw/zinc/15/50/48/1071155048.db2.gz WDORNDLENXOULL-OCHFTUDZSA-N -2 0 544.501 5.229 50 30 KKEARL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccn2)cc1 ZINC000036178877 541107786 /nfs/dbraw/zinc/10/77/86/541107786.db2.gz XHZMTTZICDAOHN-HWNQJZBBSA-N -2 0 602.753 7.835 50 30 in-vitro KKEARL CC(=O)c1c(O)c(C)c(O)c(Cc2c([O-])c3c(c(C(=O)C=Cc4ccccc4)c2[O-])OC(C)(C)C=C3)c1O ZINC000003874886 552421351 /nfs/dbraw/zinc/42/13/51/552421351.db2.gz DEZFNHCVIZBHBI-ZHACJKMWSA-N -2 0 516.546 5.397 50 30 aggregator,biogenic,in-vivo KKEARL O=C(Nc1ccccc1C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccs2)cc([N-]S(=O)(=O)c2cccs2)c1 ZINC000008576308 553078241 /nfs/dbraw/zinc/07/82/41/553078241.db2.gz GILUDBKATXEJHU-UHFFFAOYSA-N -2 0 587.648 6.066 50 30 KKEARL Cc1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc2c(c1/N=C/c1cc(Cl)cc(Cl)c1[O-])C(C)(C)CC2(C)C ZINC000095742733 553712413 /nfs/dbraw/zinc/71/24/13/553712413.db2.gz BNTPLNHCQGBALW-QNIRRPGASA-N -2 0 564.340 9.480 50 30 KKEARL CC1(C)C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C[C@@](C)(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000097959278 553862278 /nfs/dbraw/zinc/86/22/78/553862278.db2.gz BSWAZZZBWQKTQY-QPUJVOFHSA-N -2 0 562.342 5.470 50 30 KKEARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000097960404 553871302 /nfs/dbraw/zinc/87/13/02/553871302.db2.gz DCZKHJMOIQSHPB-ZKXZOWLLSA-N -2 0 538.581 6.456 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(OC)c1 ZINC000097963985 553895723 /nfs/dbraw/zinc/89/57/23/553895723.db2.gz VRZHKLCTVSWWBG-HGGHZMATSA-N -2 0 720.933 10.556 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000097964157 553896599 /nfs/dbraw/zinc/89/65/99/553896599.db2.gz ZAMLKFSTKQYXET-DSYFWJFXSA-N -3 0 777.941 9.320 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/CC(O)C/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000097965291 553904146 /nfs/dbraw/zinc/90/41/46/553904146.db2.gz BMNHEHPCQYUJPM-WFEWZNOJSA-N -2 0 613.926 5.047 50 30 KKEARL CCCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000033354564 553930223 /nfs/dbraw/zinc/93/02/23/553930223.db2.gz AEOXMESKXZWXFP-YFKPBYRVSA-N -2 0 577.231 5.755 50 30 KKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Cl)cc(Cl)c3[O-])cc2)cc1 ZINC000100012351 554181027 /nfs/dbraw/zinc/18/10/27/554181027.db2.gz BXQMAJQQLBHYDU-KBVBXEEASA-N -2 0 544.265 8.803 50 30 KKEARL [O-]c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1-c1nc2ccccc2s1 ZINC000100812893 554475449 /nfs/dbraw/zinc/47/54/49/554475449.db2.gz WIYGTLSXYFERNI-AUEPDCJTSA-N -2 0 504.203 6.650 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Oc3cccc(C(=O)[O-])c3)c(C(=O)[O-])c2)cc1 ZINC000067970488 554538165 /nfs/dbraw/zinc/53/81/65/554538165.db2.gz MYVVTXVTJUKHNB-UHFFFAOYSA-N -2 0 687.874 10.727 50 30 KKEARL CCCCCCCSc1nnc(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000101972715 554860954 /nfs/dbraw/zinc/86/09/54/554860954.db2.gz JVNKMCUNTYPBIS-RELWKKBWSA-N -2 0 502.644 6.025 50 30 KKEARL Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C3C(C)C)C(=CNCCCCCC(=O)[O-])C(=O)C(=O)C2C(C)C ZINC000150346232 562843228 /nfs/dbraw/zinc/84/32/28/562843228.db2.gz FUPDMJQIVFSMNG-RSSRHXQMSA-N -2 0 744.882 7.548 50 30 biogenic KKEARL Cc1c(Cl)c(C)c(/C=N/c2ccc(Cc3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)cc2)c([O-])c1Br ZINC000150352602 571462599 /nfs/dbraw/zinc/46/25/99/571462599.db2.gz ADPVWAOZCFKHHS-QZNRPPMOSA-N -2 0 689.275 10.255 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(C(=O)[O-])c(O)cc1Cl ZINC000150392268 571474474 /nfs/dbraw/zinc/47/44/74/571474474.db2.gz IGETXHHNUKOPQI-DSTJOVHKSA-N -3 0 812.386 9.973 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1N(C)C ZINC000150398245 571477103 /nfs/dbraw/zinc/47/71/03/571477103.db2.gz UELJVLFSVKANOQ-BVDVFXSASA-N -2 0 717.977 10.908 50 30 KKEARL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc(O)cc3Cl)c2=O)cc1 ZINC000150594975 571522329 /nfs/dbraw/zinc/52/23/29/571522329.db2.gz AAFSBMVDPXCRIT-ANTMBVTHSA-N -2 0 802.416 8.790 50 30 KKEARL COc1cc(-c2ccc(N=Cc3cc(I)cc(I)c3[O-])c(OC)c2)ccc1N=Cc1cc(I)cc(I)c1[O-] ZINC000252640949 572272344 /nfs/dbraw/zinc/27/23/44/572272344.db2.gz YYIUTKFMFDKCPY-UHFFFAOYSA-N -2 0 956.094 8.702 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253505554 572297074 /nfs/dbraw/zinc/29/70/74/572297074.db2.gz KVBSNHACBJJCBD-PTGKRDSWSA-N -2 0 642.874 7.829 50 30 KKEARL Nc1cc2cc(S(=O)(=O)[O-])ccc2cc1/N=N/c1ccc(C#Cc2ccc(/N=N/c3cc4ccc(S(=O)(=O)[O-])cc4cc3N)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000195752407 1071126666 /nfs/dbraw/zinc/12/66/66/1071126666.db2.gz ZBRAQYLCGKQFEU-HVMBLDELSA-N -4 0 836.864 6.375 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Oc3ccc(C(=O)[O-])cc3)c(C(=O)[O-])c2)cc1 ZINC000067970486 1072899041 /nfs/dbraw/zinc/89/90/41/1072899041.db2.gz ASKXWSNJZHXDQX-UHFFFAOYSA-N -2 0 687.874 10.727 50 30 KKEARL O=[N+]([O-])c1ccc([O-])c(/C=N/c2ccccc2OCCOCCOCCOc2ccccc2/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1 ZINC000004015255 552426549 /nfs/dbraw/zinc/42/65/49/552426549.db2.gz ZTYAPKGRZQIRPO-WXGDAXOSSA-N -2 0 630.610 5.906 50 30 KKEARL [O-]c1cc(/N=C/c2cc(Br)c([O-])c(Br)c2O)ccc1-c1nc2ccccc2s1 ZINC000004017842 552428806 /nfs/dbraw/zinc/42/88/06/552428806.db2.gz LKWXFQQTGKTKBL-NUGSKGIGSA-N -2 0 520.202 6.356 50 30 KKEARL Cc1nn(-c2ccc(Cl)cc2)c2sc(/C([O-])=N/c3ccccc3[N-]S(=O)(=O)c3cccs3)cc12 ZINC000006146548 552548249 /nfs/dbraw/zinc/54/82/49/552548249.db2.gz AXGZXNNXCLDWBI-UHFFFAOYSA-N -2 0 529.068 6.547 50 30 KKEARL CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(C(C)(C)C)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000008397858 552997853 /nfs/dbraw/zinc/99/78/53/552997853.db2.gz VDPJAAUEUBWIOZ-YUNQNTEUSA-N -2 0 524.618 6.358 50 30 KKEARL CCCCCCCSc1nc(=O)c(-c2ccccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)n[n-]1 ZINC000008442524 553043893 /nfs/dbraw/zinc/04/38/93/553043893.db2.gz JVNKMCUNTYPBIS-PYCFMQQDSA-N -2 0 502.644 5.613 50 30 KKEARL COc1cc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C2=O)ccc1OCC(=O)[O-] ZINC000008454330 553068336 /nfs/dbraw/zinc/06/83/36/553068336.db2.gz URVNYTCPFUASRZ-CLVAPQHMSA-N -2 0 538.593 5.123 50 30 KKEARL [O-]c1c(I)cc(Br)cc1/C=N/CC/N=C/c1cc(Br)cc(I)c1[O-] ZINC000097960962 553874788 /nfs/dbraw/zinc/87/47/88/553874788.db2.gz XDWLHAOOMICNGG-KVJLFNRQSA-N -2 0 677.900 5.370 50 30 KKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000097966764 553909971 /nfs/dbraw/zinc/90/99/71/553909971.db2.gz ZGHGHFROYVJYFM-FQEVSTJZSA-N -2 0 557.194 5.693 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3OC)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000097976808 553972861 /nfs/dbraw/zinc/97/28/61/553972861.db2.gz HNBBVLDGYUIXJU-KYJUHHDHSA-N -2 0 731.636 5.992 50 30 KKEARL O=C([N-]CCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000097990129 554028186 /nfs/dbraw/zinc/02/81/86/554028186.db2.gz KDELPORNMNSTEC-UHFFFAOYSA-N -2 0 622.291 6.106 50 30 KKEARL CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000036286119 554211514 /nfs/dbraw/zinc/21/15/14/554211514.db2.gz OBZHEBDUNPOCJG-CUJXFNDZSA-N -2 0 570.767 6.828 50 30 KKEARL Oc1ccc(Br)c(/C=N/c2ccc(-c3ccc(/N=C/c4cc(Br)ccc4O)cc3)cc2)c1 ZINC000100461810 554397742 /nfs/dbraw/zinc/39/77/42/554397742.db2.gz KQCQEQTWWPWAEZ-CMNXJCJSSA-N -2 0 550.250 7.791 50 30 KKEARL C=CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000100793032 554473316 /nfs/dbraw/zinc/47/33/16/554473316.db2.gz DZPOQVMSBGKRSP-AQTBWJFISA-N -2 0 523.416 5.003 50 30 KKEARL CCCCCCCCCCCCCCCCCC[C@@H](CC(=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000100853969 554493070 /nfs/dbraw/zinc/49/30/70/554493070.db2.gz ULITWBUPJGNVRI-QHCPKHFHSA-N -2 0 506.684 7.981 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccccc1-c1c[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c1=O ZINC000100854445 554493376 /nfs/dbraw/zinc/49/33/76/554493376.db2.gz YJPOGYNOFMQAQV-LJAQVGFWSA-N -2 0 556.769 7.910 50 30 KKEARL O=C([O-])c1ccc(CN2C(=O)/C(=C\c3cc(Br)c([O-])c([N+](=O)[O-])c3)S/C2=N/c2ccccc2)cc1 ZINC000101645218 554815437 /nfs/dbraw/zinc/81/54/37/554815437.db2.gz OXMLMJVJIIYSKS-LGNDTLSISA-N -2 0 554.378 5.565 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000150386766 571469534 /nfs/dbraw/zinc/46/95/34/571469534.db2.gz ROSSMFKVPBBPOJ-LBLSPRKJSA-N -2 0 719.905 10.750 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(OC)cc1 ZINC000150483898 571514582 /nfs/dbraw/zinc/51/45/82/571514582.db2.gz XXEMDMQAUGXMTQ-HGGHZMATSA-N -2 0 704.934 10.851 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N/N=c1/sc(-c2cccc(S(=O)(=O)[O-])c2)nn1C ZINC000150590938 571522010 /nfs/dbraw/zinc/52/20/10/571522010.db2.gz LALHNRYCGQMBMB-ULIFNZDWSA-N -2 0 710.941 6.748 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(-c2c/c(=N/NS(=O)(=O)c3ccc(O)c(C(=O)[O-])c3)c3cc(S(=O)(=O)[O-])ccc3n2C)cc1 ZINC000150610257 571523000 /nfs/dbraw/zinc/52/30/00/571523000.db2.gz ALKKNZZCRWYYDE-IHFXRMRWSA-N -2 0 769.983 8.150 50 30 KKEARL O=C(C=Cc1cccc(NN=C2C(=O)C(S(=O)(=O)[O-])=Cc3cc(S(=O)(=O)[O-])ccc32)c1)c1ccccc1 ZINC000245240876 572214777 /nfs/dbraw/zinc/21/47/77/572214777.db2.gz USIJEEKKTMOYFX-IJKHWNHASA-N -2 0 538.559 5.350 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000254904501 572303888 /nfs/dbraw/zinc/30/38/88/572303888.db2.gz OCZQGYGKQXWLRB-QNGWXLTQSA-N -2 0 768.377 10.275 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000254904497 572303905 /nfs/dbraw/zinc/30/39/05/572303905.db2.gz OCZQGYGKQXWLRB-DIPNUNPCSA-N -2 0 768.377 10.275 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c3ccccc3cc3ccccc32)c([N+](=O)[O-])c1 ZINC000254838415 1072883563 /nfs/dbraw/zinc/88/35/63/1072883563.db2.gz MJMGCAGZNJCTOH-UHFFFAOYSA-N -2 0 540.557 5.846 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1c(NC(=O)c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])ccc2ccccc21 ZINC000150495896 1072905782 /nfs/dbraw/zinc/90/57/82/1072905782.db2.gz XLIJQISZTYRLFZ-UHFFFAOYSA-N -2 0 674.904 10.398 50 30 KKEARL CCCCCCCCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)[O-])c3ccccc3c2[O-])cc(C(=O)OCCCCCCCC)c1 ZINC000150505912 1072905909 /nfs/dbraw/zinc/90/59/09/1072905909.db2.gz JRKOHDHFOYVDKG-UHFFFAOYSA-N -2 0 655.810 8.079 50 30 KKEARL COc1cc(/C=N/c2ccc(-c3ccc(/N=C/c4cc(OC)cc([N+](=O)[O-])c4[O-])cc3)cc2)c([O-])c([N+](=O)[O-])c1 ZINC000003083721 552285851 /nfs/dbraw/zinc/28/58/51/552285851.db2.gz WEUPSVQWWHBYHN-CMNXJCJSSA-N -2 0 542.504 6.100 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000084758140 553678235 /nfs/dbraw/zinc/67/82/35/553678235.db2.gz OBZHEBDUNPOCJG-SLWFINSCSA-N -2 0 570.767 6.828 50 30 KKEARL COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc(I)c1OCC(=O)[O-] ZINC000097944439 553769533 /nfs/dbraw/zinc/76/95/33/553769533.db2.gz REXNSXSIONPWPP-OARSKXPFSA-N -2 0 644.443 5.266 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc(O)c1 ZINC000097964156 553896573 /nfs/dbraw/zinc/89/65/73/553896573.db2.gz SLKDIELTMYEAMJ-DUUIQBMXSA-N -2 0 690.907 10.548 50 30 KKEARL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1cccc(Cl)c1 ZINC000097967669 553921354 /nfs/dbraw/zinc/92/13/54/553921354.db2.gz JSCXEVZMDQMUOV-FBCYGCLPSA-N -2 0 582.592 5.058 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)cc1 ZINC000097997771 554040288 /nfs/dbraw/zinc/04/02/88/554040288.db2.gz QHOQWEKUAGIIPX-KBVBXEEASA-N -2 0 722.069 9.240 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C(=O)c1ccc2ccccc2c1O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000100308834 554297911 /nfs/dbraw/zinc/29/79/11/554297911.db2.gz OBCOPYLXZAHBGX-UHFFFAOYSA-N -2 0 603.800 9.850 50 30 KKEARL CCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCC ZINC000058633649 554364919 /nfs/dbraw/zinc/36/49/19/554364919.db2.gz OKLASJZQBDJAPH-RUZDIDTESA-N -2 0 536.687 7.393 50 30 in-vitro KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000100858256 554494114 /nfs/dbraw/zinc/49/41/14/554494114.db2.gz UXOBFJWGSOPIAM-UHFFFAOYSA-N -2 0 575.768 7.832 50 30 KKEARL C[C@]12C[C@@]3(C/C1=N/N=C1/C[C@@]45C[C@]1(C)CC[C@@H]4[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC5)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@@]1(C)[C@@H]3CC2 ZINC000101680136 554828493 /nfs/dbraw/zinc/82/84/93/554828493.db2.gz OQEOVYKKGASRBH-DNKFKMMLSA-N -2 0 632.930 9.559 50 30 biogenic KKEARL Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000101760082 554836870 /nfs/dbraw/zinc/83/68/70/554836870.db2.gz GGTONOBVPXHKCM-IQGLISFBSA-N -2 0 525.586 5.597 50 30 KKEARL CC(C)c1ccc(-c2nc(SCCCCSc3nc(-c4ccc(C(C)C)cc4)c(C#N)c(=O)[n-]3)[n-]c(=O)c2C#N)cc1 ZINC000103728099 555465529 /nfs/dbraw/zinc/46/55/29/555465529.db2.gz RRDBXYGKOLKLPN-UHFFFAOYSA-N -2 0 596.782 6.842 50 30 KKEARL COc1cc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3[O-])c(OC)c2)ccc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000150352928 571462530 /nfs/dbraw/zinc/46/25/30/571462530.db2.gz NXBZUBJKKGONFJ-AWNSZPOUSA-N -2 0 679.192 9.115 50 30 KKEARL Cc1cc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3[O-])c(C)c2)ccc1/N=C/c1cc(Br)cc(Cl)c1[O-] ZINC000150352680 571462588 /nfs/dbraw/zinc/46/25/88/571462588.db2.gz LCTGAVQTACRBFT-AWNSZPOUSA-N -2 0 647.194 9.715 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000150386539 571469409 /nfs/dbraw/zinc/46/94/09/571469409.db2.gz OCZQGYGKQXWLRB-MQRJFLCVSA-N -2 0 768.377 10.275 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(C(=O)OC)ccc1[O-] ZINC000150386767 571469506 /nfs/dbraw/zinc/46/95/06/571469506.db2.gz PGWVCCWZVGUCTL-FHMYWXTCSA-N -3 0 791.968 9.408 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C(=O)c1cc(Br)c2ccccc2c1[O-])c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000150390420 571472693 /nfs/dbraw/zinc/47/26/93/571472693.db2.gz BWFPPIJUUNGFFU-UHFFFAOYSA-N -3 0 682.696 10.613 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)CC(=O)Nc2ccc(Sc3ccccc3C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000150391467 571473754 /nfs/dbraw/zinc/47/37/54/571473754.db2.gz VOLPSJDJWOOBOA-UHFFFAOYSA-N -2 0 703.942 11.086 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)cc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccc(OC)cc1 ZINC000150395448 571475939 /nfs/dbraw/zinc/47/59/39/571475939.db2.gz BAQSVARNVVDRDB-QYBWLIAMSA-N -2 0 704.934 10.851 50 30 KKEARL [O-]c1c(I)cc(I)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000150445147 571500186 /nfs/dbraw/zinc/50/01/86/571500186.db2.gz MOEZGIQGIJUTTH-FBCYGCLPSA-N -2 0 627.043 5.167 50 30 KKEARL CCCCCCCCCCCCCCCCCNc1ccc(C(=O)CC(=O)Nc2cc(C(=O)[O-])ccc2Oc2cc(C(=O)[O-])cc(C(=O)[O-])c2)cc1 ZINC000150601781 571522680 /nfs/dbraw/zinc/52/26/80/571522680.db2.gz YHTURKSGJFYCIU-UHFFFAOYSA-N -3 0 716.872 10.068 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N/N=c1\sc2ccc(S(=O)(=O)[O-])cc2n1C ZINC000150631109 571523966 /nfs/dbraw/zinc/52/39/66/571523966.db2.gz DFOARZGVSAZJMX-MVJHLKBCSA-N -2 0 683.915 6.839 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000253501795 572294968 /nfs/dbraw/zinc/29/49/68/572294968.db2.gz IPNHFMOCGOTVDP-VPHRNWTESA-N -2 0 556.784 7.505 50 30 KKEARL COc1ccc(-c2nn(-c3ccccc3)cc2CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000254292393 1072844309 /nfs/dbraw/zinc/84/43/09/1072844309.db2.gz KCCVWCRHLHEVTA-UHFFFAOYSA-N -2 0 612.624 5.401 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cn(-c2ccccc2)nc1-c1cccs1 ZINC000254594166 1072866429 /nfs/dbraw/zinc/86/64/29/1072866429.db2.gz ZUIADDRZLWVFME-UHFFFAOYSA-N -2 0 588.627 5.454 50 30 KKEARL CC(=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1-c1ccccc1 ZINC000001866914 551718221 /nfs/dbraw/zinc/71/82/21/551718221.db2.gz FZDQANZKBJMYSI-STBIYBPSSA-N -2 0 572.697 6.253 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000003977825 552424471 /nfs/dbraw/zinc/42/44/71/552424471.db2.gz OBZHEBDUNPOCJG-FCRRQNOISA-N -2 0 570.767 6.828 50 30 in-man KKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000006445360 552587654 /nfs/dbraw/zinc/58/76/54/552587654.db2.gz XBZFFYMTISFXMQ-YDJIHCHBSA-N -2 0 557.194 5.536 50 30 KKEARL O=S(=O)([O-])c1ccccc1N=C1C=CC(=C(c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)c2ccc(Nc3ccccc3S(=O)(=O)[O-])cc2)C=C1 ZINC000095851114 553713942 /nfs/dbraw/zinc/71/39/42/553713942.db2.gz MVPQGXLTLMQOIQ-UHFFFAOYSA-N -3 0 755.852 7.615 50 30 KKEARL O=C1C(=O)N(c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)[C@H](c2ccc(Cl)cc2)C1=C([O-])c1ccc(Cl)cc1 ZINC000029747397 553846892 /nfs/dbraw/zinc/84/68/92/553846892.db2.gz IUAWEQZFBRZKSQ-JOCHJYFZSA-N -2 0 586.478 6.034 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(C(=O)OC)ccc1[O-] ZINC000097965580 553905582 /nfs/dbraw/zinc/90/55/82/553905582.db2.gz PGWVCCWZVGUCTL-QOJNDTRBSA-N -3 0 791.968 9.408 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000036286115 554211327 /nfs/dbraw/zinc/21/13/27/554211327.db2.gz OBZHEBDUNPOCJG-CHPWGAOSSA-N -2 0 570.767 6.828 50 30 KKEARL CCCCCCCCCCCCCCCCCCNC(=O)c1cc(S(=O)(=O)[O-])c2ccccc2c1[O-] ZINC000100858605 554494133 /nfs/dbraw/zinc/49/41/33/554494133.db2.gz QKNCXJBBBPCOHP-UHFFFAOYSA-N -2 0 519.748 7.783 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c1[O-] ZINC000106444901 571412610 /nfs/dbraw/zinc/41/26/10/571412610.db2.gz QGPWJWZLXCSOBQ-FCGJPVOJSA-N -2 0 524.618 6.358 50 30 KKEARL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)Nc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])cc1 ZINC000150345077 571459695 /nfs/dbraw/zinc/45/96/95/571459695.db2.gz CIEGZABLYKOZLG-NDEPHWFRSA-N -2 0 644.725 6.258 50 30 KKEARL O=C([N-]CCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150349367 571461384 /nfs/dbraw/zinc/46/13/84/571461384.db2.gz DVEYKCZOFBIPNL-UHFFFAOYSA-N -2 0 866.225 8.357 50 30 KKEARL Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3ccc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4[O-])cc3)cc2)c([O-])c1Br ZINC000150352608 571462505 /nfs/dbraw/zinc/46/25/05/571462505.db2.gz PQQCWTROYIMBMA-UUCTZZFFSA-N -2 0 675.248 10.332 50 30 KKEARL [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(Cl)c3[O-])cc2)cc1 ZINC000150353371 571462703 /nfs/dbraw/zinc/46/27/03/571462703.db2.gz SOKYWLOUQVHLKF-KBVBXEEASA-N -2 0 633.167 9.022 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc(O)c1 ZINC000150386765 571469500 /nfs/dbraw/zinc/46/95/00/571469500.db2.gz SLKDIELTMYEAMJ-LBLSPRKJSA-N -2 0 690.907 10.548 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)c(C(=O)[O-])c1 ZINC000150386768 571469525 /nfs/dbraw/zinc/46/95/25/571469525.db2.gz ZAMLKFSTKQYXET-MQRJFLCVSA-N -3 0 777.941 9.320 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)[O-])cc1NC(=O)C1=CC(=NNc2ccccc2C(=O)[O-])c2ccccc2C1=O ZINC000150393180 571474838 /nfs/dbraw/zinc/47/48/38/571474838.db2.gz LSYZERBJDDISBG-JQOKOOLQSA-N -2 0 759.966 11.798 50 30 KKEARL Cc1cc(-c2ccc(/N=C/c3cc(Cl)cc(Br)c3[O-])c(C)c2)ccc1/N=C/c1cc(Cl)cc(Br)c1[O-] ZINC000150424505 571489200 /nfs/dbraw/zinc/48/92/00/571489200.db2.gz SWIDTWWYKKMWOV-AWNSZPOUSA-N -2 0 647.194 9.715 50 30 KKEARL CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCCCCCC ZINC000040165309 571759790 /nfs/dbraw/zinc/75/97/90/571759790.db2.gz KXEMZGPJXBKYJP-VARSQMIESA-N -2 0 561.785 8.120 50 30 endogenous,in-man KKEARL Cc1cc(-c2ccc(N=Cc3cc(I)cc(I)c3[O-])c(C)c2)ccc1N=Cc1cc(I)cc(I)c1[O-] ZINC000252607874 572267971 /nfs/dbraw/zinc/26/79/71/572267971.db2.gz HFXGNXXPJBALCR-UHFFFAOYSA-N -2 0 924.096 9.301 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)[O-])CC[C@]34C)[C@H]12 ZINC000253502191 572295294 /nfs/dbraw/zinc/29/52/94/572295294.db2.gz MONAOJUXJOXWQB-AWKGWFNVSA-N -2 0 738.962 10.123 50 30 KKEARL Cc1[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(c1c(C)[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000253572647 1072842428 /nfs/dbraw/zinc/84/24/28/1072842428.db2.gz QLAGUNFOVHEFHM-ITGUQSILSA-N -2 0 661.412 6.147 50 30 KKEARL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccn2)cc1 ZINC000036178926 541108365 /nfs/dbraw/zinc/10/83/65/541108365.db2.gz XHZMTTZICDAOHN-KKUMVYOXSA-N -2 0 602.753 7.835 50 30 KKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc(Br)c([O-])c(Br)c4O)ccc3[O-])nc21 ZINC000003114193 552290058 /nfs/dbraw/zinc/29/00/58/552290058.db2.gz NMWWZIZASLESPI-PGGKNCGUSA-N -2 0 518.161 6.196 50 30 KKEARL O=S1(=O)OC(c2cc(Cl)c([O-])c(Br)c2)(c2cc(Cl)c([O-])c(Br)c2)c2ccccc21 ZINC000004284389 552456192 /nfs/dbraw/zinc/45/61/92/552456192.db2.gz MDGFKZKMIQQRPU-UHFFFAOYSA-N -2 0 581.065 5.940 50 30 KKEARL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000071788118 553637708 /nfs/dbraw/zinc/63/77/08/553637708.db2.gz WPAALELGEWGQEG-DEOSSOPVSA-N -2 0 596.681 5.368 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(/C(=N/NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)N2CCCCC2)cc1OC ZINC000095607769 553705624 /nfs/dbraw/zinc/70/56/24/553705624.db2.gz XTQZNJYCPDZDNA-DIGXQUICSA-N -2 0 701.927 8.078 50 30 KKEARL O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-] ZINC000095681884 553707974 /nfs/dbraw/zinc/70/79/74/553707974.db2.gz PJXYUQMFTNTTLI-UHFFFAOYSA-N -2 0 590.104 5.509 50 30 KKEARL O=C([N-]C([N-]c1ccccc1C(F)(F)F)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000097949488 553801985 /nfs/dbraw/zinc/80/19/85/553801985.db2.gz XVLDSBWABJVXJK-UHFFFAOYSA-N -2 0 504.193 5.795 50 30 KKEARL C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000097958088 553851117 /nfs/dbraw/zinc/85/11/17/553851117.db2.gz YCTNOAZLJSJMBU-OEAKJJBVSA-N -2 0 530.508 5.347 50 30 KKEARL Cc1cc2nc(-c3cc(/N=C/c4cc(Br)cc(Br)c4[O-])ccc3[O-])oc2cc1C ZINC000097959173 553861335 /nfs/dbraw/zinc/86/13/35/553861335.db2.gz ZHXDQOFJDRYVSD-KIBLKLHPSA-N -2 0 516.189 6.798 50 30 KKEARL Cc1cc(OP(=O)([O-])[O-])c(C(C)C)cc1/C(c1ccccc1C(=O)[O-])=C1\C=C(C(C)C)C(=O)C=C1C ZINC000032113592 553863788 /nfs/dbraw/zinc/86/37/88/553863788.db2.gz AFVRJNKLSSGWLF-SLEBQGDGSA-N -3 0 510.523 6.201 50 30 biogenic KKEARL Cc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000097960855 553873673 /nfs/dbraw/zinc/87/36/73/553873673.db2.gz KAQGFASVWDMITR-NDENLUEZSA-N -2 0 530.631 5.276 50 30 KKEARL Cc1c(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C(=O)[N-]S(=O)(=O)c2ccc(C)cc2)c(C)n1-c1ccc(N(C)C)cc1 ZINC000097984583 554017454 /nfs/dbraw/zinc/01/74/54/554017454.db2.gz LWCRMDPNPNBMHW-UHFFFAOYSA-N -2 0 608.742 5.164 50 30 KKEARL CCCCCCCOc1ccccc1C(c1c(C)[n-]n(-c2ccccc2)c1=O)c1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100040360 554191869 /nfs/dbraw/zinc/19/18/69/554191869.db2.gz OWYJQLGUBRFZPJ-UHFFFAOYSA-N -2 0 550.703 7.615 50 30 KKEARL CCCCCCCCCc1ccc2c(ccc(CCCCCCCCC)c2S(=O)(=O)[O-])c1S(=O)(=O)[O-] ZINC000100301365 554291522 /nfs/dbraw/zinc/29/15/22/554291522.db2.gz KVOYCYJHAKSFSR-UHFFFAOYSA-N -2 0 540.788 7.919 50 30 KKEARL O=[N+]([O-])c1cccc(CN=Nc2nc(N=NCc3cccc([N+](=O)[O-])c3[O-])nc(N(c3ccccc3)c3ccccc3)n2)c1[O-] ZINC000068572914 554540058 /nfs/dbraw/zinc/54/00/58/554540058.db2.gz OFIPOIQWJUFHRC-HRTPUDOWSA-N -2 0 606.559 5.461 50 30 KKEARL Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@@H](c3cccs3)CC1=O)N2 ZINC000101760088 554836867 /nfs/dbraw/zinc/83/68/67/554836867.db2.gz GGTONOBVPXHKCM-CJAUYULYSA-N -2 0 525.586 5.597 50 30 KKEARL CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\sc2ccc(S(=O)(=O)[O-])cc2n1C ZINC000102313218 554910185 /nfs/dbraw/zinc/91/01/85/554910185.db2.gz CVXXJLOHLZEGOW-IZHYLOQSSA-N -2 0 547.809 5.703 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-] ZINC000103658754 555461253 /nfs/dbraw/zinc/46/12/53/555461253.db2.gz RURYPXMORBPALD-YUPNCPBMSA-N -2 0 622.722 8.530 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1O ZINC000150386534 571469370 /nfs/dbraw/zinc/46/93/70/571469370.db2.gz ILDRBWILVNXPIH-DUUIQBMXSA-N -2 0 690.907 10.548 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(S(=O)(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl ZINC000150390437 571472750 /nfs/dbraw/zinc/47/27/50/571472750.db2.gz REKKSJAUNZHFPZ-UHFFFAOYSA-N -2 0 785.400 10.389 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C)c1ccc(S(=O)(=O)[O-])cc1NC(=O)c1cc(S(=O)(=O)[O-])c2ccccc2c1[O-] ZINC000150393863 571475370 /nfs/dbraw/zinc/47/53/70/571475370.db2.gz DYKYJDVKAMTRED-UHFFFAOYSA-N -3 0 704.952 8.989 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000150398250 571477174 /nfs/dbraw/zinc/47/71/74/571477174.db2.gz ULTXWIVRRSDWDO-LBLSPRKJSA-N -3 0 754.972 10.089 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1/C=N/c1ccc(Oc2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)cc1 ZINC000150398520 571477205 /nfs/dbraw/zinc/47/72/05/571477205.db2.gz DUKADOPRWIQVPZ-GCFMLEDASA-N -2 0 724.041 9.441 50 30 biogenic KKEARL [O-]c1c(I)cc(I)cc1C=Nc1ccc(Cc2ccc(N=Cc3cc(I)cc(I)c3[O-])cc2)cc1 ZINC000252591669 572266649 /nfs/dbraw/zinc/26/66/49/572266649.db2.gz BBUFBQQGIQABGP-UHFFFAOYSA-N -2 0 910.069 8.608 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000253505541 572297056 /nfs/dbraw/zinc/29/70/56/572297056.db2.gz KVBSNHACBJJCBD-KWYGZICZSA-N -2 0 642.874 7.829 50 30 KKEARL CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)Nc3ccc(-c4coc5cc([O-])ccc5c4=O)cc3)C1=O)O2 ZINC000828922571 1071340357 /nfs/dbraw/zinc/34/03/57/1071340357.db2.gz HSYUHFBWDAAZKB-PNDZNIPJSA-N -2 0 579.561 5.160 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(OCc3ccccc3)c2)c([N+](=O)[O-])c1 ZINC000254589076 1072865368 /nfs/dbraw/zinc/86/53/68/1072865368.db2.gz BUKIAZFRYGFMKK-UHFFFAOYSA-N -2 0 546.561 5.119 50 30 KKEARL CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3S(=O)(=O)[N-]c3ccccc3C(=O)[O-])c2C)cc1 ZINC000254732949 1072872834 /nfs/dbraw/zinc/87/28/34/1072872834.db2.gz NDZVEWSQJKYHPF-UHFFFAOYSA-N -2 0 605.629 5.124 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000003936686 290669587 /nfs/dbraw/zinc/66/95/87/290669587.db2.gz YJEJKUQEXFSVCJ-WRFMNRASSA-N -2 0 584.838 8.141 50 30 biogenic,investigational KKEARL O=[N+]([O-])c1cccc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cccc([N+](=O)[O-])c4[O-])c3)ccc2O)c1[O-] ZINC000003091136 552286708 /nfs/dbraw/zinc/28/67/08/552286708.db2.gz SKCYXHWQMKRBOX-RABJZLPGSA-N -2 0 528.477 5.417 50 30 KKEARL CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000003977824 552424448 /nfs/dbraw/zinc/42/44/48/552424448.db2.gz OBZHEBDUNPOCJG-RTOYRIAGSA-N -2 0 570.767 6.828 50 30 in-man KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)nn(C)c1C ZINC000008397620 552997324 /nfs/dbraw/zinc/99/73/24/552997324.db2.gz UNIZBVZGEDUKLC-BTZAHGRPSA-N -2 0 749.979 9.266 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000079216734 553670974 /nfs/dbraw/zinc/67/09/74/553670974.db2.gz MONAOJUXJOXWQB-ZNQRMFOOSA-N -2 0 738.962 10.123 50 30 biogenic KKEARL C[C@H](CCc1ccccc1)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CCc1ccccc1 ZINC000097948108 553791223 /nfs/dbraw/zinc/79/12/23/553791223.db2.gz UGSUMWOHFCPOCS-HDICACEKSA-N -2 0 552.506 5.803 50 30 KKEARL CC1(C)C[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C[C@](C)(C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C1 ZINC000097959281 553862338 /nfs/dbraw/zinc/86/23/38/553862338.db2.gz BSWAZZZBWQKTQY-PELKAZGASA-N -2 0 562.342 5.470 50 30 KKEARL CCCCCCCCCCCCCCCCCCN(C)c1ccc(C(=O)[O-])cc1NC(=O)C1=CC(=NNc2cc(C(=O)[O-])ccc2O)c2ccccc2C1=O ZINC000097962872 553885699 /nfs/dbraw/zinc/88/56/99/553885699.db2.gz OCATZWQSAWMZKA-CPHIHMHPSA-N -2 0 752.953 12.013 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000097984637 554017908 /nfs/dbraw/zinc/01/79/08/554017908.db2.gz MRDFBRAAENVBEE-RNPORBBMSA-N -2 0 731.636 5.992 50 30 KKEARL CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-] ZINC000098001541 554052887 /nfs/dbraw/zinc/05/28/87/554052887.db2.gz FHHODXZSICERKE-RXMQYKEDSA-N -2 0 559.241 5.458 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000100004540 554177817 /nfs/dbraw/zinc/17/78/17/554177817.db2.gz OBZHEBDUNPOCJG-WNSKNYPUSA-N -2 0 570.767 6.828 50 30 KKEARL O=C([O-])CCC(=O)Nc1cccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3cccc(NC(=O)CCC(=O)[O-])c3)cc2)c1 ZINC000100038598 554191556 /nfs/dbraw/zinc/19/15/56/554191556.db2.gz OACOKFJXYWTPCA-PHEQNACWSA-N -2 0 568.582 5.085 50 30 biogenic KKEARL [O-]c1c(Br)cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c(O)c1Br ZINC000100042517 554192581 /nfs/dbraw/zinc/19/25/81/554192581.db2.gz DALGDFVADQNEJF-AQHIEDMUSA-N -3 0 520.202 6.356 50 30 KKEARL O=[P@@]([O-])(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100043302 554192881 /nfs/dbraw/zinc/19/28/81/554192881.db2.gz CETXMCMQEXPPLV-UHFFFAOYSA-N -2 0 528.095 5.564 50 30 KKEARL COc1cc(-c2ccc(/N=C/c3cc(Br)ccc3O)c(OC)c2)ccc1/N=C/c1cc(Br)ccc1O ZINC000102315778 554911529 /nfs/dbraw/zinc/91/15/29/554911529.db2.gz ZVLYMZGIMQBJKE-IHXWQEJPSA-N -2 0 610.302 7.808 50 30 KKEARL CCCCCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCCCCC)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000102577526 554971817 /nfs/dbraw/zinc/97/18/17/554971817.db2.gz DSPQDFUYZOPICK-UHFFFAOYSA-N -2 0 594.793 8.832 50 30 KKEARL N#CCCn1[n-]c(-c2ccccc2)c(C(c2c(=O)n(CCC#N)[n-]c2-c2ccccc2)c2cc(Cl)c([O-])c(Cl)c2)c1=O ZINC000102835986 555080256 /nfs/dbraw/zinc/08/02/56/555080256.db2.gz OBBJBEOMRXNTQG-XMMPIXPASA-N -3 0 599.478 6.432 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1 ZINC000150398251 571477256 /nfs/dbraw/zinc/47/72/56/571477256.db2.gz ULTXWIVRRSDWDO-DUUIQBMXSA-N -3 0 754.972 10.089 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000150402619 571478479 /nfs/dbraw/zinc/47/84/79/571478479.db2.gz XNRBAOVDCKYMTJ-DUDAOGGISA-N -2 0 709.353 11.496 50 30 KKEARL [O-]c1c(I)cc(Br)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(Br)cc(I)c3[O-])cc2)cc1 ZINC000150406306 571479638 /nfs/dbraw/zinc/47/96/38/571479638.db2.gz VHFPMVSEDDRLLZ-KBVBXEEASA-N -2 0 816.069 8.924 50 30 KKEARL Cc1c(CN(C(=O)[O-])C(=O)[O-])c(O)c(C(C)C)cc1C1(c2cc(C(C)C)c(O)c(CN(C(=O)[O-])C(=O)[O-])c2C)OS(=O)(=O)c2ccccc21 ZINC000238791387 572188536 /nfs/dbraw/zinc/18/85/36/572188536.db2.gz ILYWJFCIFMUALY-UHFFFAOYSA-N -4 0 700.719 6.288 50 30 KKEARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000252598741 572267168 /nfs/dbraw/zinc/26/71/68/572267168.db2.gz DCZKHJMOIQSHPB-HQFBFTLASA-N -2 0 538.581 6.456 50 30 KKEARL O=S(=O)([O-])c1cc(N=Cc2ccccc2O)ccc1/C=C\c1ccc(N=Cc2ccccc2O)cc1S(=O)(=O)[O-] ZINC000252604288 572267636 /nfs/dbraw/zinc/26/76/36/572267636.db2.gz FYCUGOLTTVWBAH-IMKJYAQZSA-N -2 0 578.624 5.263 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)[O-])CC[C@]34C)[C@@H]12 ZINC000253502195 572295334 /nfs/dbraw/zinc/29/53/34/572295334.db2.gz MONAOJUXJOXWQB-OJYRIWIHSA-N -2 0 738.962 10.123 50 30 KKEARL CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](COP(=O)([O-])[O-])Cc1ccc(OCc2ccccc2)cc1 ZINC000014140479 541108395 /nfs/dbraw/zinc/10/83/95/541108395.db2.gz NJLPYJKKKSBCSK-WDCKUFQWSA-N -2 0 601.765 8.440 50 30 KKEARL CCOC(=O)CCc1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c([O-])c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000002160740 551780733 /nfs/dbraw/zinc/78/07/33/551780733.db2.gz OXYQYOCSRAZHKJ-CHBSYIIJSA-N -3 0 570.256 7.414 50 30 KKEARL [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc2c(/N=C/c3cc(Cl)cc(Cl)c3[O-])cccc12 ZINC000002832136 552197445 /nfs/dbraw/zinc/19/74/45/552197445.db2.gz YVROMXGJTDHHLJ-UYKANAEJSA-N -2 0 504.200 8.366 50 30 KKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000006445374 552587651 /nfs/dbraw/zinc/58/76/51/552587651.db2.gz XBZFFYMTISFXMQ-NHFXJNLRSA-N -2 0 557.194 5.536 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c1[O-] ZINC000008397863 552997777 /nfs/dbraw/zinc/99/77/77/552997777.db2.gz QGPWJWZLXCSOBQ-YVCJSRETSA-N -2 0 524.618 6.358 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1C=Nc1ccc(-c2nc3cc(N=Cc4cc(Br)cc(Br)c4[O-])ccc3[nH]2)cc1 ZINC000008426876 553019032 /nfs/dbraw/zinc/01/90/32/553019032.db2.gz OKIKXDSJDNFRPA-VVKIDXDZSA-N -2 0 748.067 9.192 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000070692031 553609147 /nfs/dbraw/zinc/60/91/47/553609147.db2.gz KVBSNHACBJJCBD-FDISBPLZSA-N -2 0 642.874 7.829 50 30 biogenic KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000070692029 553609160 /nfs/dbraw/zinc/60/91/60/553609160.db2.gz KVBSNHACBJJCBD-KYAXELHKSA-N -2 0 642.874 7.829 50 30 biogenic KKEARL O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1/C(c1ccc(O)c(S(=O)(=O)[O-])c1)=C1/C=CC(=O)C(S(=O)(=O)[O-])=C1 ZINC000085537041 553682763 /nfs/dbraw/zinc/68/27/63/553682763.db2.gz QXYLHATWIZSSFN-JYRVWZFOSA-N -3 0 794.040 5.100 50 30 KKEARL C[C@@H](CCc1ccccc1)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)CCc1ccccc1 ZINC000097948107 553791268 /nfs/dbraw/zinc/79/12/68/553791268.db2.gz UGSUMWOHFCPOCS-ROUUACIJSA-N -2 0 552.506 5.803 50 30 KKEARL O=C([O-])c1cc(OC(=C(C(F)(C(F)(F)F)C(F)(F)F)C(F)(C(F)(F)F)C(F)(F)F)C(F)(F)F)cc(C(=O)[O-])c1 ZINC000033355243 553933769 /nfs/dbraw/zinc/93/37/69/553933769.db2.gz LDLRRXSIVVBDSG-UHFFFAOYSA-N -2 0 612.188 6.944 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3OC)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000097976807 553972836 /nfs/dbraw/zinc/97/28/36/553972836.db2.gz HNBBVLDGYUIXJU-RNPORBBMSA-N -2 0 731.636 5.992 50 30 KKEARL CCCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(=O)[O-] ZINC000098001540 554052798 /nfs/dbraw/zinc/05/27/98/554052798.db2.gz FHHODXZSICERKE-YFKPBYRVSA-N -2 0 559.241 5.458 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)CC(=O)Nc1ccc(Oc2ccc(C(=O)[O-])cc2)c(C(=O)[O-])c1 ZINC000102055957 554872893 /nfs/dbraw/zinc/87/28/93/554872893.db2.gz SBYAYVOMNNIBDI-UHFFFAOYSA-N -2 0 581.750 9.035 50 30 KKEARL O=[N+]([O-])c1cc(/C=N/c2cc(Cc3ccc(O)c(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[O-])c3)ccc2O)c([O-])c([N+](=O)[O-])c1 ZINC000150351843 571462200 /nfs/dbraw/zinc/46/22/00/571462200.db2.gz SEMOWJGMXGAODI-UUYAOZHUSA-N -2 0 618.471 5.234 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(O)cc1Cl ZINC000150386540 571469340 /nfs/dbraw/zinc/46/93/40/571469340.db2.gz OCZQGYGKQXWLRB-DSYFWJFXSA-N -2 0 768.377 10.275 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(N(CC)CC)cc1 ZINC000150392270 571474348 /nfs/dbraw/zinc/47/43/48/571474348.db2.gz YQLZEQOTTUMWTP-JHVPYTPYSA-N -2 0 746.031 11.688 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccccc1N(C)C ZINC000150398243 571477097 /nfs/dbraw/zinc/47/70/97/571477097.db2.gz UELJVLFSVKANOQ-MNNLRPMLSA-N -2 0 717.977 10.908 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(NC(C)=O)cc1 ZINC000150398255 571477193 /nfs/dbraw/zinc/47/71/93/571477193.db2.gz LLOCQSSHYTUGSW-QKGCXDLZSA-N -2 0 731.960 10.801 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cc(OC)ccc1OC ZINC000150398264 571477215 /nfs/dbraw/zinc/47/72/15/571477215.db2.gz QOVIRWIFXYQBLG-MNNLRPMLSA-N -2 0 734.960 10.859 50 30 KKEARL [O-]c1c(Cl)cc(Br)cc1/C=N/c1ccc(-c2ccc(/N=C/c3cc(Br)cc(Cl)c3[O-])cc2)cc1 ZINC000150406338 571479564 /nfs/dbraw/zinc/47/95/64/571479564.db2.gz KNANRQPGSXZYES-GCFMLEDASA-N -2 0 619.140 9.098 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)[O-])CC[C@@]43C)[C@@H]12 ZINC000253502194 572295339 /nfs/dbraw/zinc/29/53/39/572295339.db2.gz MONAOJUXJOXWQB-JBPCIKSESA-N -2 0 738.962 10.123 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cn(-c2cccs2)nc1-c1ccccc1 ZINC000263630743 1071155790 /nfs/dbraw/zinc/15/57/90/1071155790.db2.gz UWEQJEFFJDBKKX-UHFFFAOYSA-N -2 0 588.627 5.454 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cn(-c3ccccc3)nc2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000254515471 1072861886 /nfs/dbraw/zinc/86/18/86/1072861886.db2.gz FBTPUXDFGWMEQD-UHFFFAOYSA-N -2 0 582.598 5.393 50 30 KKEARL Cc1[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c(=O)c1C(c1c(C)[n-]n(-c2c(F)c(F)c(F)c(F)c2F)c1=O)c1cccc([N+](=O)[O-])c1 ZINC000150482597 1072904842 /nfs/dbraw/zinc/90/48/42/1072904842.db2.gz QLAGUNFOVHEFHM-RYUDHWBXSA-N -2 0 661.412 6.147 50 30 KKEARL COc1c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(C)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1C(C)(C)C ZINC000003046844 552276191 /nfs/dbraw/zinc/27/61/91/552276191.db2.gz MBIDGQLEIRGEGM-PHBQLMGTSA-N -2 0 554.301 8.827 50 30 KKEARL O=C([O-])c1cccc([C@@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(Br)cc2)c1 ZINC000008385606 552991154 /nfs/dbraw/zinc/99/11/54/552991154.db2.gz BYKPKSAUTPHETQ-HXUWFJFHSA-N -2 0 557.194 5.693 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@H](/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-] ZINC000008397868 552997844 /nfs/dbraw/zinc/99/78/44/552997844.db2.gz RURYPXMORBPALD-KUNPSIRNSA-N -2 0 622.722 8.530 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 ZINC000070692032 553609121 /nfs/dbraw/zinc/60/91/21/553609121.db2.gz KVBSNHACBJJCBD-ZPSDRZAMSA-N -2 0 642.874 7.829 50 30 biogenic KKEARL O=C([N-]CCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000097948466 553794166 /nfs/dbraw/zinc/79/41/66/553794166.db2.gz BMFRLMQUZPODCE-UHFFFAOYSA-N -2 0 572.284 5.121 50 30 KKEARL C[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000097948889 553797602 /nfs/dbraw/zinc/79/76/02/553797602.db2.gz BZIHEQIKCIYQNH-NFHPNIGFSA-N -2 0 612.646 6.970 50 30 KKEARL C[C@@H](C[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959336 553862868 /nfs/dbraw/zinc/86/28/68/553862868.db2.gz YJZDOPYEURUZPV-VKHMYHEASA-N -2 0 690.219 6.244 50 30 KKEARL O=C([N-]CCCCCC[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959335 553862940 /nfs/dbraw/zinc/86/29/40/553862940.db2.gz CELVSXGSYPHEER-UHFFFAOYSA-N -2 0 732.300 7.416 50 30 KKEARL C[C@H](C[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F)[N-]C(=O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000097959337 553862961 /nfs/dbraw/zinc/86/29/61/553862961.db2.gz YJZDOPYEURUZPV-GSVOUGTGSA-N -2 0 690.219 6.244 50 30 KKEARL O=C([O-])c1cccc(N2C(=O)C(=O)C(=C([O-])c3ccc(Br)cc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000097966763 553910000 /nfs/dbraw/zinc/91/00/00/553910000.db2.gz ZGHGHFROYVJYFM-HXUWFJFHSA-N -2 0 557.194 5.693 50 30 KKEARL CCCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)[O-] ZINC000033354563 553930265 /nfs/dbraw/zinc/93/02/65/553930265.db2.gz AEOXMESKXZWXFP-RXMQYKEDSA-N -2 0 577.231 5.755 50 30 KKEARL O=C([N-]CCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000097972961 553967728 /nfs/dbraw/zinc/96/77/28/553967728.db2.gz JPFGPRKGWVWWKM-UHFFFAOYSA-N -2 0 755.215 7.915 50 30 KKEARL C=CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccc4ccccc4c3)c2=O)c(=O)[n-]1 ZINC000103712170 555464819 /nfs/dbraw/zinc/46/48/19/555464819.db2.gz JSJOBUIBRUMJFR-PXLXIMEGSA-N -2 0 573.476 6.157 50 30 KKEARL COc1ccc(OC)c(NC=C2C(=O)C(=O)C(C(C)C)c3cc(C)c(-c4c(C)cc5c(c4O)C(=CNc4cc(OC)ccc4OC)C(=O)C(=O)C5C(C)C)c(O)c32)c1 ZINC000150346888 571460689 /nfs/dbraw/zinc/46/06/89/571460689.db2.gz JKUFNLRZNPQIOW-NAZWXXJZSA-N -2 0 788.894 9.338 50 30 biogenic KKEARL [O-]c1c(Br)cc(Cl)cc1/C=N/c1cc(Cc2ccc(O)c(/N=C/c3cc(Cl)cc(Br)c3[O-])c2)ccc1O ZINC000150351356 571462168 /nfs/dbraw/zinc/46/21/68/571462168.db2.gz WPEBDAFUTONLNL-VVKIDXDZSA-N -2 0 665.165 8.433 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)cc2S(=O)(=O)[O-])c(=O)c1N=Nc1ccc(OC)cc1 ZINC000150395453 571475921 /nfs/dbraw/zinc/47/59/21/571475921.db2.gz BAQSVARNVVDRDB-HGGHZMATSA-N -2 0 704.934 10.851 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000150398274 571477290 /nfs/dbraw/zinc/47/72/90/571477290.db2.gz ZSOAMKADYZSGJU-DUDAOGGISA-N -3 0 718.917 10.540 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N/N=c1\cc(-c2ccc(OCC)c(OC)c2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150624104 571523474 /nfs/dbraw/zinc/52/34/74/571523474.db2.gz JCOHMCISFBKKJP-AMOOHMQNSA-N -2 0 828.063 8.852 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(N(CC)CC)cc1 ZINC000252640064 572272264 /nfs/dbraw/zinc/27/22/64/572272264.db2.gz YQLZEQOTTUMWTP-VQJSHJPSSA-N -2 0 746.031 11.688 50 30 KKEARL CN(C)c1ccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4ccc(N(C)C)cc4)c3)ccc2[O-])cc1 ZINC000001596945 1069725830 /nfs/dbraw/zinc/72/58/30/1069725830.db2.gz HDFZUPLNTOYHED-GKTLAHRSSA-N -2 0 542.661 5.564 50 30 KKEARL Cc1cc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(C)n1-c1ccc(C)cc1 ZINC000254668764 1072869664 /nfs/dbraw/zinc/86/96/64/1072869664.db2.gz GXRFRYWJFAHJSX-UHFFFAOYSA-N -2 0 547.593 5.256 50 30 KKEARL CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(Br)cc(Br)c2[O-])c1 ZINC000002384812 552108069 /nfs/dbraw/zinc/10/80/69/552108069.db2.gz NWFYQYKHNJLHHS-ZVBGSRNCSA-N -2 0 512.227 5.508 50 30 KKEARL CC(=O)Oc1cccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4cccc(OC(C)=O)c4)c3)ccc2[O-])c1 ZINC000003143341 552295927 /nfs/dbraw/zinc/29/59/27/552295927.db2.gz ARKSAIBQKFLNCZ-LTTYKRRRSA-N -2 0 572.595 5.282 50 30 KKEARL COc1ccc(/C=N/c2cc(S(=O)(=O)c3ccc([O-])c(/N=C/c4ccc(OC)cc4)c3)ccc2[O-])cc1 ZINC000003143349 552295971 /nfs/dbraw/zinc/29/59/71/552295971.db2.gz IENADLQKQHCCDT-YAGSLNJISA-N -2 0 516.575 5.449 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000003977823 552424461 /nfs/dbraw/zinc/42/44/61/552424461.db2.gz OBZHEBDUNPOCJG-WBXJDKIVSA-N -2 0 570.767 6.828 50 30 in-man KKEARL O=[N+]([O-])c1cccc(/C=N/c2ccccc2OCCCCOc2ccccc2/N=C/c2cccc([N+](=O)[O-])c2[O-])c1[O-] ZINC000004013845 552425958 /nfs/dbraw/zinc/42/59/58/552425958.db2.gz VTIWRZZQGPZXIF-GKTLAHRSSA-N -2 0 570.558 6.653 50 30 KKEARL [O-]c1c(I)cc(I)cc1/C=N/c1ccc(Cc2ccc(/N=C/c3cc(I)cc(I)c3[O-])cc2)cc1 ZINC000008426983 553019125 /nfs/dbraw/zinc/01/91/25/553019125.db2.gz BBUFBQQGIQABGP-KBVBXEEASA-N -2 0 910.069 8.608 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000079216740 553671328 /nfs/dbraw/zinc/67/13/28/553671328.db2.gz MONAOJUXJOXWQB-GSHILPIBSA-N -2 0 738.962 10.123 50 30 biogenic KKEARL C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccccc3OC)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccccc2OC)c1 ZINC000097984751 554018193 /nfs/dbraw/zinc/01/81/93/554018193.db2.gz HNBBVLDGYUIXJU-LOYHVIPDSA-N -2 0 731.636 5.992 50 30 KKEARL O=C([N-]C([N-]c1cc(C(F)(F)F)ccc1Cl)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F ZINC000100677335 554444760 /nfs/dbraw/zinc/44/47/60/554444760.db2.gz UIMXWCVHLDWWTQ-UHFFFAOYSA-N -2 0 538.638 6.449 50 30 KKEARL CCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)CC(=O)Nc2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1 ZINC000102055654 554872600 /nfs/dbraw/zinc/87/26/00/554872600.db2.gz XGAHTOUXEGSBTM-UHFFFAOYSA-N -2 0 580.722 7.714 50 30 KKEARL O=S1(=O)OC(c2cc(I)c([O-])c(I)c2)(c2cc(I)c([O-])c(I)c2)c2ccccc21 ZINC000150339739 571457637 /nfs/dbraw/zinc/45/76/37/571457637.db2.gz RXNYILISXGUYFG-UHFFFAOYSA-N -2 0 857.967 5.527 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43 ZINC000150350390 571461887 /nfs/dbraw/zinc/46/18/87/571461887.db2.gz JNTGIPGCQXHGKN-UHFFFAOYSA-N -3 0 710.933 8.964 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(NC(C)=O)cc1 ZINC000150398258 571477294 /nfs/dbraw/zinc/47/72/94/571477294.db2.gz LLOCQSSHYTUGSW-VGDFDPFWSA-N -2 0 731.960 10.801 50 30 KKEARL O=C([N-]CCCCCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000150431237 571493527 /nfs/dbraw/zinc/49/35/27/571493527.db2.gz FEQANCMGIODNJJ-UHFFFAOYSA-N -2 0 786.339 8.053 50 30 KKEARL N#Cc1c(N(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)s2)C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)s2)oc(-c2ccco2)c1-c1ccco1 ZINC000150482586 571513322 /nfs/dbraw/zinc/51/33/22/571513322.db2.gz HSRBVNTUUZQPTR-UHFFFAOYSA-N -2 0 839.738 9.190 50 30 KKEARL CCCCCCCCCCCCCCCCCCOc1ccccc1C(=O)CC(=O)Nc1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)ccc1Cl ZINC000150496488 571518133 /nfs/dbraw/zinc/51/81/33/571518133.db2.gz QOBYUJJXLJICGY-UHFFFAOYSA-N -2 0 785.400 10.389 50 30 KKEARL CCCCCCCCCCCCCCCCOc1ccc(C(=O)[O-])cc1S(=O)(=O)N/N=c1\cc(-c2cccc(C)c2)n(C)c2ccc(S(=O)(=O)[O-])cc21 ZINC000150572321 571521339 /nfs/dbraw/zinc/52/13/39/571521339.db2.gz ZZEVVCVOZNJWOS-IFEQKJQJSA-N -2 0 768.011 8.753 50 30 KKEARL CC1(C)[C@@H]2CC[C@]3(C)[C@H](C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000252622762 572269907 /nfs/dbraw/zinc/26/99/07/572269907.db2.gz OBZHEBDUNPOCJG-ALIDQNEWSA-N -2 0 570.767 6.828 50 30 KKEARL [O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1ccccc1Br ZINC000002304584 552090053 /nfs/dbraw/zinc/09/00/53/552090053.db2.gz SPQJEIATIQCGDE-FBCYGCLPSA-N -2 0 533.043 5.483 50 30 KKEARL O=C1C(Br)=CC(=C(c2cc(Br)c([O-])c(Br)c2)c2ccccc2S(=O)(=O)[O-])C=C1Br ZINC000004261798 552453785 /nfs/dbraw/zinc/45/37/85/552453785.db2.gz FKNLPHIFYDXHIC-UHFFFAOYSA-N -2 0 669.967 6.106 50 30 in-vitro KKEARL Cc1c(Br)c([O-])c(Br)cc1C1(c2cc(Br)c([O-])c(Br)c2C)OS(=O)(=O)c2ccccc21 ZINC000004261796 552453801 /nfs/dbraw/zinc/45/38/01/552453801.db2.gz FRPHFZCDPYBUAU-UHFFFAOYSA-N -2 0 698.021 6.775 50 30 in-vitro KKEARL COc1ccc(/C=C/C(=O)c2cc(Cc3ccc([O-])c(C(=O)/C=C/c4ccc(OC)cc4)c3)ccc2[O-])cc1 ZINC000008870893 553171744 /nfs/dbraw/zinc/17/17/44/553171744.db2.gz YCDUDMXLZDBMMY-BGPOSVGRSA-N -2 0 520.581 6.498 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000070687723 553607283 /nfs/dbraw/zinc/60/72/83/553607283.db2.gz IPNHFMOCGOTVDP-OPCVHYKASA-N -2 0 556.784 7.505 50 30 biogenic KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 ZINC000070692028 553609150 /nfs/dbraw/zinc/60/91/50/553609150.db2.gz KVBSNHACBJJCBD-WTIDRCMLSA-N -2 0 642.874 7.829 50 30 biogenic KKEARL [O-]c1c(Br)cc(Br)cc1C=NNc1ccc2c(Cl)cc(Cl)c([O-])c2n1 ZINC000020615386 553679563 /nfs/dbraw/zinc/67/95/63/553679563.db2.gz AKTKCWWEZTUKHC-AERZKKPOSA-N -2 0 505.981 5.924 50 30 KKEARL O=S(=O)([N-]c1ccccc1[N-]S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000095742709 553712201 /nfs/dbraw/zinc/71/22/01/553712201.db2.gz VLBKBURCAWINOA-UHFFFAOYSA-N -2 0 660.458 7.363 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c1[O-] ZINC000096569889 553755778 /nfs/dbraw/zinc/75/57/78/553755778.db2.gz QGPWJWZLXCSOBQ-PJCVNQFGSA-N -2 0 524.618 6.358 50 30 KKEARL C[C@H](CCc1ccccc1)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[N-][C@H](C)CCc1ccccc1 ZINC000097948109 553791242 /nfs/dbraw/zinc/79/12/42/553791242.db2.gz UGSUMWOHFCPOCS-QZTJIDSGSA-N -2 0 552.506 5.803 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)CCC(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000027523440 553829941 /nfs/dbraw/zinc/82/99/41/553829941.db2.gz KVBSNHACBJJCBD-ONLIAXPOSA-N -2 0 642.874 7.829 50 30 biogenic KKEARL Cc1ccc(-c2n[n-]c(=S)n2N=Cc2c(Br)cc(Br)c([O-])c2Br)cc1 ZINC000097964190 553896852 /nfs/dbraw/zinc/89/68/52/553896852.db2.gz GQOULIAUMNUIMJ-IFRROFPPSA-N -2 0 547.070 5.791 50 30 KKEARL CC(C)Oc1cccc(-c2n[n-]c(=S)n2N=Cc2cc(I)cc(I)c2[O-])c1 ZINC000097970081 553949121 /nfs/dbraw/zinc/94/91/21/553949121.db2.gz AWVSMBFWAYIWAN-ZVBGSRNCSA-N -2 0 606.227 5.192 50 30 KKEARL C=C1[C@@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)[C@@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000097984638 554017874 /nfs/dbraw/zinc/01/78/74/554017874.db2.gz MRDFBRAAENVBEE-LOYHVIPDSA-N -2 0 731.636 5.992 50 30 KKEARL C=C1[C@H](C(=O)Nc2ccc(Cl)c(S(=O)(=O)[N-]c3ccc(OC)cc3)c2)[C@H]1C(=O)Nc1ccc(Cl)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000097984639 554017934 /nfs/dbraw/zinc/01/79/34/554017934.db2.gz MRDFBRAAENVBEE-KYJUHHDHSA-N -2 0 731.636 5.992 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(Cl)cc1 ZINC000098050355 554174065 /nfs/dbraw/zinc/17/40/65/554174065.db2.gz XNRBAOVDCKYMTJ-STJXGFDXSA-N -2 0 709.353 11.496 50 30 KKEARL Cc1cccc2oc(-c3cc(/N=C/c4cc(I)cc(I)c4[O-])ccc3[O-])nc21 ZINC000100046993 554193789 /nfs/dbraw/zinc/19/37/89/554193789.db2.gz VPUMNXMXASNYLR-YSURURNPSA-N -2 0 596.162 6.174 50 30 KKEARL C[C@]12C[C@@]3(C/C1=N/N=C1/C[C@@]45C[C@]1(C)CC[C@@H]4[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC5)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@@]1(C)[C@H]3CC2 ZINC000102798631 555072212 /nfs/dbraw/zinc/07/22/12/555072212.db2.gz OQEOVYKKGASRBH-IBLRSTCRSA-N -2 0 632.930 9.559 50 30 biogenic KKEARL O=C([O-])CCCCCN1C(=O)C(=O)C(=C([O-])c2ccc(Br)cc2)[C@H]1c1ccc(Br)cc1 ZINC000102864123 555093865 /nfs/dbraw/zinc/09/38/65/555093865.db2.gz LIDRFUKVDJTGKF-YDJIHCHBSA-N -2 0 551.231 5.278 50 30 KKEARL C=CCSc1nnc(-c2cc(Br)ccc2N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c(=O)[n-]1 ZINC000103687857 555462453 /nfs/dbraw/zinc/46/24/53/555462453.db2.gz DZPOQVMSBGKRSP-QGOAFFKASA-N -2 0 523.416 5.003 50 30 KKEARL CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)=C2C=CC(=O)C=C2S(=O)(=O)[O-])cc1 ZINC000162537151 562849266 /nfs/dbraw/zinc/84/92/66/562849266.db2.gz RXAOLKMWSLUXOR-UHFFFAOYSA-N -3 0 764.900 5.946 50 30 in-vitro KKEARL CC(C)(C)c1cc(/C=N/[C@@H]2CCCC[C@@H]2/N=C\c2cc(C(C)(C)C)cc([N+](=O)[O-])c2[O-])c([O-])c([N+](=O)[O-])c1 ZINC000106322723 571411886 /nfs/dbraw/zinc/41/18/86/571411886.db2.gz VDPJAAUEUBWIOZ-IDMCRORTSA-N -2 0 524.618 6.358 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N\[C@@H]2CCCC[C@@H]2/N=C\c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c1[O-] ZINC000106444897 571412614 /nfs/dbraw/zinc/41/26/14/571412614.db2.gz QGPWJWZLXCSOBQ-LPMAGTOZSA-N -2 0 524.618 6.358 50 30 KKEARL CC(C)(C)c1cc([N+](=O)[O-])cc(/C=N/[C@H](c2ccccc2)[C@@H](/N=C/c2cc([N+](=O)[O-])cc(C(C)(C)C)c2[O-])c2ccccc2)c1[O-] ZINC000108421636 571423584 /nfs/dbraw/zinc/42/35/84/571423584.db2.gz RURYPXMORBPALD-SHCKEFRVSA-N -2 0 622.722 8.530 50 30 KKEARL O=S1(=O)OC(c2cc(Br)c([O-])c(Br)c2)(c2cc(Br)c([O-])c(Br)c2)c2c1c(Br)c(Br)c(Br)c2Br ZINC000150338715 571457070 /nfs/dbraw/zinc/45/70/70/571457070.db2.gz QPMIVFWZGPTDPN-UHFFFAOYSA-N -2 0 985.551 9.209 50 30 in-vitro KKEARL CCCCCCCCCCCCc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-] ZINC000150349888 571461686 /nfs/dbraw/zinc/46/16/86/571461686.db2.gz QAEVQDVCNAQGLT-UHFFFAOYSA-N -2 0 642.796 6.745 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1cccc(C(=O)[O-])c1 ZINC000150398277 571477274 /nfs/dbraw/zinc/47/72/74/571477274.db2.gz ZSOAMKADYZSGJU-STJXGFDXSA-N -3 0 718.917 10.540 50 30 KKEARL Cc1[n-]n(-c2cccc(C(F)(F)F)c2)c(=O)c1C(c1c(C)[n-]n(-c2cccc(C(F)(F)F)c2)c1=O)c1cc(Br)ccc1OC(F)F ZINC000150430290 571493174 /nfs/dbraw/zinc/49/31/74/571493174.db2.gz XNKSEDNZZRACQU-UHFFFAOYSA-N -2 0 717.411 8.668 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)n[nH]c1C ZINC000150483785 571514602 /nfs/dbraw/zinc/51/46/02/571514602.db2.gz WLTGXWGTRUFOMB-YDWMPCLTSA-N -2 0 692.927 10.182 50 30 KKEARL CCCCCCCCCCCc1c2oc3ccc([N+](=O)[O-])cc3[n-]c2cc2[n-]c3cc([N+](=O)[O-])ccc3oc21 ZINC000248256766 572257288 /nfs/dbraw/zinc/25/72/88/572257288.db2.gz LBDVTMLEUSINIJ-UHFFFAOYSA-N -2 0 532.597 9.156 50 30 KKEARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)o1 ZINC000252598742 572267122 /nfs/dbraw/zinc/26/71/22/572267122.db2.gz DCZKHJMOIQSHPB-HXTLFLHLSA-N -2 0 538.581 6.456 50 30 KKEARL O=S(=O)([O-])c1cc(N=Cc2ccccc2O)ccc1/C=C/c1ccc(N=Cc2ccccc2O)cc1S(=O)(=O)[O-] ZINC000252604289 572267717 /nfs/dbraw/zinc/26/77/17/572267717.db2.gz FYCUGOLTTVWBAH-UUHNQIFESA-N -2 0 578.624 5.263 50 30 KKEARL O=[N+]([O-])c1cccc(C=Nc2ccc3c(c2)ncn3CCn2cnc3ccc(N=Cc4cccc([N+](=O)[O-])c4[O-])cc32)c1[O-] ZINC000254507792 1072860664 /nfs/dbraw/zinc/86/06/64/1072860664.db2.gz KWJPEQLVRXQAQJ-UHFFFAOYSA-N -2 0 590.556 5.815 50 30 KKEARL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2c3ccccc3[nH]c2-c2ccccc2)c([N+](=O)[O-])c1 ZINC000254895394 1072888975 /nfs/dbraw/zinc/88/89/75/1072888975.db2.gz NYOIKECKKDMGLT-UHFFFAOYSA-N -2 0 555.572 5.688 50 30 KKEARL O=C([O-])c1cc(Cc2ccc(/N=C/c3ccc(C#Cc4ccccc4)cc3)c(C(=O)[O-])c2)ccc1/N=C/c1ccc(C#Cc2ccccc2)cc1 ZINC000150484975 1072904695 /nfs/dbraw/zinc/90/46/95/1072904695.db2.gz LZMHLOQAOZOASX-DWBUZRECSA-N -2 0 662.745 8.975 50 30 KKEARL O=C([O-])c1cccc([C@H]2C(=C([O-])c3ccc(Br)cc3)C(=O)C(=O)N2c2ccc(Br)cc2)c1 ZINC000008385609 552991123 /nfs/dbraw/zinc/99/11/23/552991123.db2.gz BYKPKSAUTPHETQ-FQEVSTJZSA-N -2 0 557.194 5.693 50 30 KKEARL CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000008451587 553061750 /nfs/dbraw/zinc/06/17/50/553061750.db2.gz FRMBDOKXRGFGTK-RNMYDKLESA-N -2 0 611.470 6.057 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@H]5CC[C@]43C)[C@H]12 ZINC000079216738 553671316 /nfs/dbraw/zinc/67/13/16/553671316.db2.gz MONAOJUXJOXWQB-XWNXHASXSA-N -2 0 738.962 10.123 50 30 biogenic KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)[O-])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000095754834 553713230 /nfs/dbraw/zinc/71/32/30/553713230.db2.gz MONAOJUXJOXWQB-QSWDHQFTSA-N -2 0 738.962 10.123 50 30 biogenic KKEARL O=C1/C(=C/c2cc(Br)c([O-])c(Br)c2)COC/C1=C\c1cc(Br)c([O-])c(Br)c1 ZINC000029051647 553844360 /nfs/dbraw/zinc/84/43/60/553844360.db2.gz JEDNMNJCJIIYJR-NJDSBKIZSA-N -2 0 623.917 6.214 50 30 KKEARL CCCCCCCCCCCC(=O)Nc1ccc(Cc2ccc(NC(=O)CCCCCCCCCCC)c(C(=O)[O-])c2)cc1C(=O)[O-] ZINC000098043302 554126404 /nfs/dbraw/zinc/12/64/04/554126404.db2.gz IDERALNBONMEBE-UHFFFAOYSA-N -2 0 650.901 10.393 50 30 KKEARL CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@]2(C)[C@H]3C(=O)C=C4[C@H]5C[C@](C)(C(=O)[O-])CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]12 ZINC000100004541 554177742 /nfs/dbraw/zinc/17/77/42/554177742.db2.gz OBZHEBDUNPOCJG-HUOPGGRDSA-N -2 0 570.767 6.828 50 30 in-vitro KKEARL CC1(C)[C@@H]2CC[C@@]3(C)[C@H](C(=O)C=C4[C@H]5C[C@@](C)(C(=O)[O-])CC[C@]5(C)CC[C@]43C)[C@]2(C)CC[C@@H]1OC(=O)CCC(=O)[O-] ZINC000100051277 554194637 /nfs/dbraw/zinc/19/46/37/554194637.db2.gz OBZHEBDUNPOCJG-CVEWXGODSA-N -2 0 570.767 6.828 50 30 KKEARL CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COP(=O)([O-])[O-])NC(=O)CCCCCCC ZINC000064858328 554518550 /nfs/dbraw/zinc/51/85/50/554518550.db2.gz VSSNYUXSRXINIP-WRBRXSDHSA-N -2 0 505.677 6.559 50 30 in-vitro KKEARL CCCCCCCCCCCCCCCCCc1cc(=O)n(-c2nc3cc(C(=O)[O-])cc(C(=O)[O-])c3s2)[n-]1 ZINC000101509280 554792046 /nfs/dbraw/zinc/79/20/46/554792046.db2.gz FJWDPUWRICSRMM-UHFFFAOYSA-N -3 0 543.730 8.047 50 30 KKEARL Cc1nn(-c2ccccc2C(=O)[O-])c2c1[C@H](c1ccc(C(=O)[O-])cc1)C1=C(C[C@H](c3cccs3)CC1=O)N2 ZINC000101760098 554836865 /nfs/dbraw/zinc/83/68/65/554836865.db2.gz GGTONOBVPXHKCM-BVZFJXPGSA-N -2 0 525.586 5.597 50 30 KKEARL C[C@]12C[C@@]3(C/C1=N/N=C1/C[C@@]45C[C@]1(C)CC[C@H]4[C@]1(C)CCC[C@@](C)(C(=O)[O-])[C@H]1CC5)CC[C@@H]1[C@](C)(C(=O)[O-])CCC[C@@]1(C)[C@@H]3CC2 ZINC000102798637 555072158 /nfs/dbraw/zinc/07/21/58/555072158.db2.gz OQEOVYKKGASRBH-WPIUDQPWSA-N -2 0 632.930 9.559 50 30 biogenic KKEARL O=C([O-])[C@H](CCCNC(=NC(=O)OCc1ccccc1)[N-]C(=O)OCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000150339300 571457360 /nfs/dbraw/zinc/45/73/60/571457360.db2.gz SLWMVWWEOHTNTR-YTTGMZPUSA-N -2 0 664.715 5.967 50 30 KKEARL CCn1c2ccccc2c2cc(/C=N/c3cc(S(=O)(=O)c4ccc([O-])c(/N=C/c5ccc6c(c5)c5ccccc5n6CC)c4)ccc3[O-])ccc21 ZINC000150339552 571457540 /nfs/dbraw/zinc/45/75/40/571457540.db2.gz XBKXXYIOOZWSQI-PJUICVFASA-N -2 0 690.825 9.687 50 30 KKEARL CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(-n2[n-]c(NC(=O)c3ccccc3S(=O)(=O)[O-])c(N=Nc3ccc(O)cc3Cl)c2=O)cc1 ZINC000150594972 571522338 /nfs/dbraw/zinc/52/23/38/571522338.db2.gz AAFSBMVDPXCRIT-UVINTRQRSA-N -2 0 802.416 8.790 50 30 KKEARL Cc1cc(C(c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)=C2C=CC(=[NH+]c3cccc(S(=O)(=O)[O-])c3)C=C2)c(S(=O)(=O)[O-])cc1N ZINC000150639697 571524550 /nfs/dbraw/zinc/52/45/50/571524550.db2.gz KRXHEIDZYPPNQW-UHFFFAOYSA-N -2 0 693.781 5.762 50 30 KKEARL Cc1cc(N=Cc2cc(Br)cc(Br)c2[O-])ccc1N=Cc1cc(Br)cc(Br)c1[O-] ZINC000252608801 572268008 /nfs/dbraw/zinc/26/80/08/572268008.db2.gz HNFYBNMEORGUOF-UHFFFAOYSA-N -2 0 645.971 7.957 50 30 KKEARL CCCCCCCCCCCCCCCCCC(=O)Nc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1c(C)nn(C)c1C ZINC000252629765 572271149 /nfs/dbraw/zinc/27/11/49/572271149.db2.gz UNIZBVZGEDUKLC-QNGWXLTQSA-N -2 0 749.979 9.266 50 30 KKEARL CCCCCCCCCCCCCCCCCc1[n-]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)[O-])c2)c(=O)c1N=Nc1ccc(N(CC)CC)cc1 ZINC000252640063 572272237 /nfs/dbraw/zinc/27/22/37/572272237.db2.gz YQLZEQOTTUMWTP-RWYGWLOXSA-N -2 0 746.031 11.688 50 30 KKEARL C=C(C)[C@@H]1CC[C@]2(COC(=O)c3ccccc3C(=O)[O-])CC[C@]3(C)[C@H](CC[C@H]4[C@@]3(C)CC[C@@H]3C(C)(C)[C@@H](OC(=O)c5ccccc5C(=O)[O-])CC[C@@]43C)[C@H]12 ZINC000253502198 572295421 /nfs/dbraw/zinc/29/54/21/572295421.db2.gz MONAOJUXJOXWQB-PXWKLCRDSA-N -2 0 738.962 10.123 50 30 KKEARL