smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)c(Cl)c1 ZINC000146868785 717153429 /nfs/dbraw/zinc/15/34/29/717153429.db2.gz RWSCSRDTYVSAKL-UHFFFAOYSA-N 1 0 457.594 9.831 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823563 717115640 /nfs/dbraw/zinc/11/56/40/717115640.db2.gz HPVPSGZUWGCHEV-OZBWNOHYSA-N 1 0 478.012 5.224 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCC[N+]2(C)C=CN=C2)C1 ZINC000038157422 717125646 /nfs/dbraw/zinc/12/56/46/717125646.db2.gz FKGFORWRMLUHHT-FYZJSYNQSA-N 1 0 463.771 8.019 1 30 JKEFRO CCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095558790 717138594 /nfs/dbraw/zinc/13/85/94/717138594.db2.gz LRKWCDZBCHVKQV-UHFFFAOYSA-O 1 0 468.614 5.599 1 30 JKEFRO CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505037 717145190 /nfs/dbraw/zinc/14/51/90/717145190.db2.gz UDMKFFNSBAZNJY-NYFCLFRPSA-N 1 0 499.807 9.195 1 30 JKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000253680569 717167472 /nfs/dbraw/zinc/16/74/72/717167472.db2.gz FCPHDLSQAXUPEJ-LJMSGFBISA-N 1 0 486.805 7.646 1 30 JKEFRO C=C[C@@H]1C[N@+]2(CC(=O)c3cccc4ccccc43)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253674121 717167497 /nfs/dbraw/zinc/16/74/97/717167497.db2.gz FQWZRNPBLVNHLU-MJXWLFORSA-N 1 0 493.627 5.724 1 30 JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H](O)CCCO)C1 ZINC000085544919 291554756 /nfs/dbraw/zinc/55/47/56/291554756.db2.gz LPIKODFHNVVVLF-OTXNCFDJSA-N 1 0 471.726 5.258 1 30 biogenic,in-vitro JKEFRO CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(CCC(C)C)c1 ZINC000085596500 291575923 /nfs/dbraw/zinc/57/59/23/291575923.db2.gz FDPPAANUPRKXHF-VAWYXSNFSA-N 1 0 466.622 5.679 1 30 biogenic,in-vitro JKEFRO CCCCCC/C=C\CCC[C@H](C[NH2+]C)[C@H](CC[NH3+])[C@H](CC(=O)[O-])CC1(c2ccccc2)CCCC1 ZINC000085505862 291576968 /nfs/dbraw/zinc/57/69/68/291576968.db2.gz QVQBAQMAAKEMJL-ZYKZDMDHSA-N 1 0 498.796 7.477 1 30 biogenic,in-vitro JKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)c3ccccc3)CC[C@H]1N2C(=O)c1ccccc1Cl ZINC000015906284 526213367 /nfs/dbraw/zinc/21/33/67/526213367.db2.gz OIYSDAXUGPPGTE-IAGZEPQKSA-N 1 0 459.997 5.494 1 30 JKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=[NH2+])NC)CC34CCCC4)s2)s1 ZINC000085592350 560065871 /nfs/dbraw/zinc/06/58/71/560065871.db2.gz NCYMGEYOUOTLJV-PKOBYXMFSA-N 1 0 453.677 5.751 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C[C@]56[C@@H]7C[C@H](O)[C@H](O)C[C@H]7C[C@H]5C[C@@H](CC3)[C@@]6(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550016 560071819 /nfs/dbraw/zinc/07/18/19/560071819.db2.gz LUGLIZYOGAKFDI-DFRQCELRSA-N 1 0 489.744 6.240 1 30 biogenic,in-vitro JKEFRO CC(C)[NH+](CCOc1ccc(NC(=Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C ZINC000001853240 562923464 /nfs/dbraw/zinc/92/34/64/562923464.db2.gz BGVXVPWRMXNYGV-UHFFFAOYSA-N 1 0 450.026 7.028 1 30 JKEFRO N#Cc1ccc(C[NH+]2CC3(C2)CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC3)cc1 ZINC000004238121 562932908 /nfs/dbraw/zinc/93/29/08/562932908.db2.gz AIUPYOCSLXREEF-UHFFFAOYSA-N 1 0 481.440 5.334 1 30 JKEFRO CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CCc5cc(OCC[NH+]6CCCC6)ccc5[C@H]4CC[C@]3(C)C2=O)cc1 ZINC000005582733 562934410 /nfs/dbraw/zinc/93/44/10/562934410.db2.gz FERACRKRUZXFEH-PXCKSRRXSA-N 1 0 498.711 6.346 1 30 JKEFRO C=C[C@H]1CN2CCc3c4ccc(O)cc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000006040346 562936521 /nfs/dbraw/zinc/93/65/21/562936521.db2.gz DGQWMSVZRIPJMR-HVYZTVOGSA-N 1 0 466.629 5.695 1 30 JKEFRO O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CC[NH2+]CC1 ZINC000013437291 562962510 /nfs/dbraw/zinc/96/25/10/562962510.db2.gz KHZGJOOZZRYILL-UHFFFAOYSA-N 1 0 464.381 5.027 1 30 JKEFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)C1=C(c2ccc(O)cc2)CCc2cc(O)ccc21 ZINC000013451375 562964727 /nfs/dbraw/zinc/96/47/27/562964727.db2.gz HLQWQFJCPDYNAP-UHFFFAOYSA-N 1 0 469.581 5.702 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2[C@@H](O)C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475806 562967072 /nfs/dbraw/zinc/96/70/72/562967072.db2.gz RAJQVVGUPOWQBU-MHZLTWQESA-N 1 0 472.564 5.329 1 30 JKEFRO C[N+]1(Cc2cc(O)ccc2NC(=O)Nc2cccc(C#N)c2)CCC(Cc2ccccc2)CC1 ZINC000013475874 562967153 /nfs/dbraw/zinc/96/71/53/562967153.db2.gz GUTYBXUEHQNHMD-UHFFFAOYSA-O 1 0 455.582 5.507 1 30 JKEFRO CCN(CC)c1nc(-c2ccccc2O)cc(-c2cccc(NC(=O)CC[NH+]3CCCCC3)c2)c1C#N ZINC000013488197 562968179 /nfs/dbraw/zinc/96/81/79/562968179.db2.gz HWZKQBMQYVBOQB-UHFFFAOYSA-N 1 0 497.643 5.654 1 30 JKEFRO C=CCO[C@]12Cc3c4ccccc4n(CC=C)c3[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC=C)CC[C@]532 ZINC000013492432 562969755 /nfs/dbraw/zinc/96/97/55/562969755.db2.gz DYCDSWMCIYIVMM-CBZTZNMZSA-N 1 0 480.608 5.218 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)CCN=C2c1ccc(Br)cc1 ZINC000013524797 562971346 /nfs/dbraw/zinc/97/13/46/562971346.db2.gz IZEIWSYVXBMQGE-UHFFFAOYSA-N 1 0 455.440 5.900 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C2c3ccccc3CCc3ccccc32)C(C)C)cc1OC ZINC000013556919 562973827 /nfs/dbraw/zinc/97/38/27/562973827.db2.gz VLSDGCOYLPERNA-HKBQPEDESA-N 1 0 468.641 6.379 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]CC(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556916 562973829 /nfs/dbraw/zinc/97/38/29/562973829.db2.gz PHFBBTLFEOUYLV-PMERELPUSA-N 1 0 456.630 6.323 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]CC(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556918 562973835 /nfs/dbraw/zinc/97/38/35/562973835.db2.gz PHFBBTLFEOUYLV-SSEXGKCCSA-N 1 0 456.630 6.323 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556937 562973861 /nfs/dbraw/zinc/97/38/61/562973861.db2.gz XOFQHOINIBRGLT-HKBQPEDESA-N 1 0 468.641 6.646 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C2c3ccccc3CCc3ccccc32)C(C)C)cc1OC ZINC000013556920 562973895 /nfs/dbraw/zinc/97/38/95/562973895.db2.gz VLSDGCOYLPERNA-WJOKGBTCSA-N 1 0 468.641 6.379 1 30 JKEFRO N#Cc1cccc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1 ZINC000013641328 562980108 /nfs/dbraw/zinc/98/01/08/562980108.db2.gz UTJCQPIKWKOHIS-HSZRJFAPSA-N 1 0 466.988 5.917 1 30 JKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3cccc(Cl)c3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000013648080 562980853 /nfs/dbraw/zinc/98/08/53/562980853.db2.gz NPHUHIPVCQOVTH-UHFFFAOYSA-N 1 0 499.058 7.324 1 30 JKEFRO N#Cc1cccc(-c2ccc(N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000013648110 562980867 /nfs/dbraw/zinc/98/08/67/562980867.db2.gz FRBQAYOFCSWUEW-RUZDIDTESA-N 1 0 495.410 5.637 1 30 JKEFRO CCCC[NH+](CC#CC(=O)Nc1cc2c(cn1)ncnc2Nc1ccc(F)c(Cl)c1)CCCC ZINC000013682435 562984150 /nfs/dbraw/zinc/98/41/50/562984150.db2.gz GHQPLJWMCNPRIH-UHFFFAOYSA-N 1 0 482.991 5.405 1 30 JKEFRO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CC[NH+]2CCCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013685120 562984325 /nfs/dbraw/zinc/98/43/25/562984325.db2.gz WNDOJEOSZDWKHH-AVPJRLCVSA-N 1 0 481.015 5.791 1 30 JKEFRO Cc1ccccc1C1(O)CC[NH+](CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000013801989 562994184 /nfs/dbraw/zinc/99/41/84/562994184.db2.gz IYXCAMJFHKALAM-LJAQVGFWSA-N 1 0 468.666 6.174 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc3ccccc3c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802033 562994256 /nfs/dbraw/zinc/99/42/56/562994256.db2.gz CTEBIEGHNJYKDL-UHFFFAOYSA-N 1 0 460.621 6.413 1 30 JKEFRO COc1ccc([C@@H](C#N)CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br ZINC000013802075 562994263 /nfs/dbraw/zinc/99/42/63/562994263.db2.gz ZIGSTFJZTOHULE-GOSISDBHSA-N 1 0 477.830 5.482 1 30 JKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F ZINC000013802083 562994298 /nfs/dbraw/zinc/99/42/98/562994298.db2.gz SFINWUNHLAYVIS-CYBMUJFWSA-N 1 0 458.858 5.406 1 30 JKEFRO N#C[C@@](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCCC1 ZINC000013802216 562994313 /nfs/dbraw/zinc/99/43/13/562994313.db2.gz JMFSDHXFZZFQKE-MHZLTWQESA-N 1 0 451.054 6.445 1 30 JKEFRO N#CC(CCCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802065 562994326 /nfs/dbraw/zinc/99/43/26/562994326.db2.gz PGCJFXADWFCYPQ-UHFFFAOYSA-N 1 0 473.060 6.694 1 30 JKEFRO N#C[C@](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1 ZINC000013802222 562994336 /nfs/dbraw/zinc/99/43/36/562994336.db2.gz CUIGXBUECCRLGR-AREMUKBSSA-N 1 0 452.042 5.309 1 30 JKEFRO COc1ccc(CC[N@H+](C)CC#CCC[C@@](O)(c2ccccc2)C2SCCCS2)cc1OC ZINC000013821811 562997720 /nfs/dbraw/zinc/99/77/20/562997720.db2.gz LBMXYOVJGOCDTD-HHHXNRCGSA-N 1 0 485.715 5.046 1 30 JKEFRO C[NH+](C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821770 562997730 /nfs/dbraw/zinc/99/77/30/562997730.db2.gz VRVDBEGFLVTWMH-XMMPIXPASA-N 1 0 476.132 5.952 1 30 JKEFRO CC[NH+](CC)CC#CCCCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 ZINC000013821763 562997766 /nfs/dbraw/zinc/99/77/66/562997766.db2.gz JAPGVSRRMMBIET-UHFFFAOYSA-N 1 0 481.727 6.500 1 30 JKEFRO COc1cc(C#N)ccc1OCCC[NH+]1CCC(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000013824956 562998199 /nfs/dbraw/zinc/99/81/99/562998199.db2.gz FHGZVEPHABTFNB-UHFFFAOYSA-N 1 0 476.567 6.158 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014236277 563005636 /nfs/dbraw/zinc/00/56/36/563005636.db2.gz LACZEPCUUVSVFB-URLMMPGGSA-N 1 0 480.823 8.642 1 30 JKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3ccc(=O)oc3c2)c1 ZINC000014947440 563006896 /nfs/dbraw/zinc/00/68/96/563006896.db2.gz FTRXEEOTFGUKHN-UHFFFAOYSA-N 1 0 480.605 5.753 1 30 JKEFRO N#Cc1cnc(-c2ccc(C[NH+]3CCC(n4c5ccccc5[nH]c4=O)CC3)cc2)c(-c2ccccc2)c1 ZINC000014957962 563007943 /nfs/dbraw/zinc/00/79/43/563007943.db2.gz GAUFULRKDWCITD-UHFFFAOYSA-N 1 0 485.591 5.767 1 30 JKEFRO [NH3+][C@H](COc1cncc(-c2ccc3cnc(C#Cc4ccccc4)cc3c2)c1)Cc1c[nH]c2ccccc12 ZINC000014962612 563008543 /nfs/dbraw/zinc/00/85/43/563008543.db2.gz QMDHVOZWIUMWGL-LJAQVGFWSA-N 1 0 494.598 6.127 1 30 JKEFRO C=CCc1cc([C@@H](Cc2ccccc2)[NH2+]C(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 ZINC000017253423 563013961 /nfs/dbraw/zinc/01/39/61/563013961.db2.gz JWNPXNFTECCZRN-JGCGQSQUSA-N 1 0 491.675 7.855 1 30 JKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(OC)cc3)c2)C[C@H]1C ZINC000022444805 563016846 /nfs/dbraw/zinc/01/68/46/563016846.db2.gz UCOUBEKFLMCGHT-DUELTEGESA-N 1 0 499.655 5.347 1 30 JKEFRO Fc1cccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)c1 ZINC000022926845 563017746 /nfs/dbraw/zinc/01/77/46/563017746.db2.gz VTGZPWMFTWGIQB-LJQANCHMSA-N 1 0 450.398 5.026 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C ZINC000022928121 563018186 /nfs/dbraw/zinc/01/81/86/563018186.db2.gz UEFMACCUGPTCBK-ULPIOCOXSA-N 1 0 495.667 5.655 1 30 JKEFRO Cc1ccc(C[C@@H](CCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176301 563023502 /nfs/dbraw/zinc/02/35/02/563023502.db2.gz YDOLMFMKLFDGQU-RUZDIDTESA-N 1 0 472.681 5.330 1 30 JKEFRO COc1ccc(S(=O)(=O)c2ccc([C@@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026268001 563025030 /nfs/dbraw/zinc/02/50/30/563025030.db2.gz QDDPQJCCXUPHKY-AREMUKBSSA-N 1 0 452.620 5.180 1 30 JKEFRO COCCC/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027084497 563039241 /nfs/dbraw/zinc/03/92/41/563039241.db2.gz DZCXMKFPUBNXKQ-GKSOTIHOSA-N 1 0 478.898 5.467 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091689 563039505 /nfs/dbraw/zinc/03/95/05/563039505.db2.gz UIJMMEMDLMIWJZ-VAXTVUGKSA-N 1 0 491.941 5.382 1 30 JKEFRO CSc1ccc([C@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1 ZINC000027091608 563039525 /nfs/dbraw/zinc/03/95/25/563039525.db2.gz OWIXMDVQABIPCS-QNAXDZHFSA-N 1 0 454.039 5.374 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096701 563039747 /nfs/dbraw/zinc/03/97/47/563039747.db2.gz FIMZRFMXNHVXBC-NHNRPBERSA-N 1 0 492.834 5.670 1 30 JKEFRO C[NH+](C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O ZINC000027305550 563042435 /nfs/dbraw/zinc/04/24/35/563042435.db2.gz GVDVILCHMUMRCB-FQXGUJHZSA-N 1 0 458.385 5.926 3 30 JKEFRO CCC[C@@]12c3c(ccc(OC)c3OC)C[C@@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C ZINC000027412040 563043488 /nfs/dbraw/zinc/04/34/88/563043488.db2.gz FMSQTVFOKMCRNQ-AMTYHPSISA-N 1 0 477.645 5.049 1 30 JKEFRO COc1ccc(CC[NH2+][C@@H]2CCC[C@@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000027519626 563044780 /nfs/dbraw/zinc/04/47/80/563044780.db2.gz DUNPNGZZOYBONZ-VNZAXJPBSA-N 1 0 480.649 5.529 1 30 JKEFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCC2(C#N)c3ccccc3Cc3ccccc32)CC1 ZINC000027524750 563045362 /nfs/dbraw/zinc/04/53/62/563045362.db2.gz DHQFBISIBXCGCO-UHFFFAOYSA-N 1 0 464.609 5.387 1 30 JKEFRO C[NH+](C)C1CCN(CCc2c(C#Cc3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027526289 563045606 /nfs/dbraw/zinc/04/56/06/563045606.db2.gz FXXMMSPXYDJMGW-UHFFFAOYSA-N 1 0 457.470 6.176 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027729005 563050527 /nfs/dbraw/zinc/05/05/27/563050527.db2.gz NZKUWWPTVYTFEI-HXUWFJFHSA-N 1 0 452.425 6.507 1 30 JKEFRO COc1ccc(C#Cc2ccc(C(C)C)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027730468 563050643 /nfs/dbraw/zinc/05/06/43/563050643.db2.gz HYPCIONOMZNRCV-DEOSSOPVSA-N 1 0 485.668 6.341 1 30 JKEFRO C[NH2+]CC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028118606 563056737 /nfs/dbraw/zinc/05/67/37/563056737.db2.gz WGFKTLMJAINLGM-NRFANRHFSA-N 1 0 467.400 6.047 1 30 JKEFRO CC[NH2+]CC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028119673 563056753 /nfs/dbraw/zinc/05/67/53/563056753.db2.gz RGPYRTFABJHKSB-QFIPXVFZSA-N 1 0 481.427 6.437 1 30 JKEFRO C[NH+]1CCC(CNC(=O)Nc2cc(Cl)ccc2Cl)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028118337 563056787 /nfs/dbraw/zinc/05/67/87/563056787.db2.gz UGTWSKWWLKZDSQ-UHFFFAOYSA-N 1 0 493.438 6.317 1 30 JKEFRO C[NH+]1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028126509 563056997 /nfs/dbraw/zinc/05/69/97/563056997.db2.gz DEBHKDIXPHKCQM-UHFFFAOYSA-N 1 0 460.528 5.289 1 30 JKEFRO Fc1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1 ZINC000028375823 563062700 /nfs/dbraw/zinc/06/27/00/563062700.db2.gz DRQUASOCKJHVPD-UHFFFAOYSA-N 1 0 475.225 5.228 1 30 JKEFRO N#Cc1ccc(Cn2cncc2C[NH2+]Cc2ccc(C#N)c(-c3cccc4ccccc43)c2)cc1 ZINC000028388855 563063393 /nfs/dbraw/zinc/06/33/93/563063393.db2.gz SSDLNWPTNYTTQB-UHFFFAOYSA-N 1 0 453.549 5.785 1 30 JKEFRO COc1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1 ZINC000028455560 563063986 /nfs/dbraw/zinc/06/39/86/563063986.db2.gz XIDAGTAPAKHZND-UHFFFAOYSA-N 1 0 487.261 5.098 1 30 JKEFRO CO[C@]1(C#CC(O)(c2cccc(C(F)(F)F)c2)c2cccc(C(F)(F)F)c2)C[NH+]2CCC1CC2 ZINC000028566698 563069746 /nfs/dbraw/zinc/06/97/46/563069746.db2.gz LTTDHGFPRZVXKM-JOCHJYFZSA-N 1 0 483.452 5.074 1 30 JKEFRO C#CC[N@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1 ZINC000028604020 563071480 /nfs/dbraw/zinc/07/14/80/563071480.db2.gz MOOPIJCZPWGNKW-FIPFOOKPSA-N 1 0 491.607 5.089 1 30 JKEFRO CC[N@H+](CCO)CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649896 563073638 /nfs/dbraw/zinc/07/36/38/563073638.db2.gz SYCUQEJOHPJJCG-VBANMALSSA-N 1 0 499.030 5.009 1 30 JKEFRO N#Cc1cc(Cl)cc(-c2ccc(C[NH+]3CCC4(CC3)C(=O)NC(=O)N4c3ccccc3)cc2)c1 ZINC000028704573 563075263 /nfs/dbraw/zinc/07/52/63/563075263.db2.gz WTLYLECSPNWKCS-UHFFFAOYSA-N 1 0 470.960 5.174 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#CCC[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000028888033 563085023 /nfs/dbraw/zinc/08/50/23/563085023.db2.gz FQEBHBKIDZHPHV-UHFFFAOYSA-N 1 0 469.372 5.477 1 30 JKEFRO N#CCN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000029046150 563092433 /nfs/dbraw/zinc/09/24/33/563092433.db2.gz PZHLUEBYOAPSNB-DHLKQENFSA-N 1 0 485.459 5.194 1 30 JKEFRO CN1CC[NH+](Cc2ccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)cc2)CC1 ZINC000029046570 563092511 /nfs/dbraw/zinc/09/25/11/563092511.db2.gz OPMCPILSGDNUOY-UHFFFAOYSA-N 1 0 478.625 5.807 1 30 JKEFRO C[N@H+](CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000034608018 563114075 /nfs/dbraw/zinc/11/40/75/563114075.db2.gz DJQSNUJALDBVKV-OZXSUGGESA-N 1 0 484.518 5.459 1 30 JKEFRO O=C1CC[C@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633822 563114251 /nfs/dbraw/zinc/11/42/51/563114251.db2.gz GFKGHNYRKPBMSP-XIFFEERXSA-N 1 0 493.647 6.316 1 30 JKEFRO O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCC[NH+]2CCCCC2)c1 ZINC000034637958 563114345 /nfs/dbraw/zinc/11/43/45/563114345.db2.gz VDHJFMYZISLNOU-HMZBKAONSA-N 1 0 493.529 6.369 1 30 JKEFRO CCCCCCCCCCCCCCCCCCSC[C@@H](C[N+](C)(C)CCCO)OC ZINC000034800296 563115251 /nfs/dbraw/zinc/11/52/51/563115251.db2.gz QIPNRQJRDVLZBJ-HHHXNRCGSA-N 1 0 460.833 7.455 1 30 JKEFRO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[NH+](CC)CC)cc1 ZINC000035076022 563118868 /nfs/dbraw/zinc/11/88/68/563118868.db2.gz VHCJGRIHHCFASW-UHFFFAOYSA-N 1 0 475.662 5.466 1 30 JKEFRO C=CC[N@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000036093278 563122167 /nfs/dbraw/zinc/12/21/67/563122167.db2.gz AZOHUEDNMOIDOC-NVQXNPDNSA-N 1 0 451.586 5.439 1 30 JKEFRO CC[NH+](CC)CCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185056 563123847 /nfs/dbraw/zinc/12/38/47/563123847.db2.gz MZWDQTXVXDSKQU-QCKNELIISA-N 1 0 481.518 6.225 1 30 JKEFRO O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCCC[NH+]2CCCC2)c1 ZINC000036185055 563123867 /nfs/dbraw/zinc/12/38/67/563123867.db2.gz NUADTUZMPQSMJY-HMZBKAONSA-N 1 0 493.529 6.369 1 30 JKEFRO CCCCCCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000036215673 563124243 /nfs/dbraw/zinc/12/42/43/563124243.db2.gz GOLXYWIDKOWDCQ-FQYQUSJJSA-N 1 0 458.602 5.133 1 30 JKEFRO C=CC[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 ZINC000036323563 563125801 /nfs/dbraw/zinc/12/58/01/563125801.db2.gz FRZCICPXHBIJRI-JDHRKGKBSA-N 1 0 453.650 5.781 1 30 JKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=[NH+][C@H]1c1ccccc1 ZINC000036379137 563127358 /nfs/dbraw/zinc/12/73/58/563127358.db2.gz GWCIQQNCXLOMKA-NDEPHWFRSA-N 1 0 478.596 5.360 3 30 JKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(=[NH+]CC2CC2)N[C@H]1c1cccc(C(F)(F)F)c1 ZINC000036381705 563127832 /nfs/dbraw/zinc/12/78/32/563127832.db2.gz WZDRIRLXUGDMDS-QFIPXVFZSA-N 1 0 457.496 5.065 1 30 JKEFRO CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1cccc(Cl)c1 ZINC000036381728 563127876 /nfs/dbraw/zinc/12/78/76/563127876.db2.gz QDCTYDPPZILCGX-FQEVSTJZSA-N 1 0 465.903 5.328 1 30 JKEFRO O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2C1CC[NH+](Cc2ccccc2)CC1)NO ZINC000036411375 563129975 /nfs/dbraw/zinc/12/99/75/563129975.db2.gz GHSOHQQKQUIFRH-DTQAZKPQSA-N 1 0 480.612 5.177 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 ZINC000038157420 563132750 /nfs/dbraw/zinc/13/27/50/563132750.db2.gz DIMHYAQLAIEZKY-VSGBNLITSA-N 1 0 498.794 7.072 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157406 563132775 /nfs/dbraw/zinc/13/27/75/563132775.db2.gz FAFBWLNTIBYOSQ-VSGBNLITSA-N 1 0 466.796 8.109 1 30 JKEFRO Cc1cc2c(cccc2/C=C/C(=O)NC2CCC(CC[N@@H+]3CCc4ccc(C#N)cc4CC3)CC2)[nH]1 ZINC000038227594 563133420 /nfs/dbraw/zinc/13/34/20/563133420.db2.gz VKWQZXZVRSDXPB-FMIVXFBMSA-N 1 0 480.656 5.527 1 30 JKEFRO CCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1C(C)(C)C ZINC000038361359 563134073 /nfs/dbraw/zinc/13/40/73/563134073.db2.gz PGMNAMJZGXNMKT-UHFFFAOYSA-N 1 0 481.701 6.517 1 30 JKEFRO Cc1cc(C)c(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(-c3ccc(N(C)C)cc3)c2)c(C)c1 ZINC000038993436 563136004 /nfs/dbraw/zinc/13/60/04/563136004.db2.gz XBRLJACVZXSHFU-UHFFFAOYSA-N 1 0 453.675 6.942 1 30 JKEFRO Cc1cc2c(cc1OCCC[NH+]1CCC(C)CC1)ncc(C#N)c2Nc1ccc2nc(N)sc2c1 ZINC000040407294 563140282 /nfs/dbraw/zinc/14/02/82/563140282.db2.gz SYVHODALBSZOKK-UHFFFAOYSA-N 1 0 486.645 5.851 1 30 JKEFRO COc1ccc(C[NH+](C)C)c(-c2cc3c(ncc(C#N)c3Nc3ccc4[nH]ccc4c3C)s2)c1 ZINC000040414253 563141290 /nfs/dbraw/zinc/14/12/90/563141290.db2.gz ZZARJEJPLRJJQO-UHFFFAOYSA-N 1 0 467.598 6.439 1 30 JKEFRO O=C(/C=C/c1ccc(SCCCCCCCCCC[NH+]2CCCCC2)cc1)c1ccccc1 ZINC000040918398 563156337 /nfs/dbraw/zinc/15/63/37/563156337.db2.gz OALKGWWGUCWTLG-ZBJSNUHESA-N 1 0 463.731 8.282 1 30 JKEFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000040940287 563158960 /nfs/dbraw/zinc/15/89/60/563158960.db2.gz YDCWHOYYMICCQD-XIFFEERXSA-N 1 0 490.691 7.106 1 30 in-vitro JKEFRO CCCCCCCCCCCC[NH2+][C@@H](C)Cc1cc(OC)c(I)cc1OC ZINC000042765440 563162612 /nfs/dbraw/zinc/16/26/12/563162612.db2.gz VKEWLFPUSQSYCA-IBGZPJMESA-N 1 0 489.482 6.750 1 30 JKEFRO C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@H]1c1ccc(Cl)cc1 ZINC000043059248 563165517 /nfs/dbraw/zinc/16/55/17/563165517.db2.gz CFOOEEQPCBOZEZ-SLWLCGIFSA-N 1 0 453.413 7.224 1 30 JKEFRO CCC(=O)N(c1ccccc1)C1CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000043195277 563168318 /nfs/dbraw/zinc/16/83/18/563168318.db2.gz CDXQVQPFRQLXCB-UHFFFAOYSA-N 1 0 451.614 5.794 1 30 JKEFRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)CCC[NH+](C)C)NC(=O)C(C)(C)C ZINC000043226458 563168958 /nfs/dbraw/zinc/16/89/58/563168958.db2.gz ZVEMGMHMUHONSB-ZLGJCFISSA-N 1 0 496.777 6.021 1 30 JKEFRO CCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOc1ccccc1)C[N+](C)(C)C ZINC000043242513 563169002 /nfs/dbraw/zinc/16/90/02/563169002.db2.gz LCHBTKBGOPKIPB-XMMPIXPASA-N 1 0 450.640 5.148 1 30 JKEFRO CCCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000043362106 563169670 /nfs/dbraw/zinc/16/96/70/563169670.db2.gz PFRJIUCYWXEYSZ-UHFFFAOYSA-N 1 0 476.646 6.885 1 30 JKEFRO CCCCCCCCC[C@H]1[NH+]=C(N)NC(=N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043366177 563169728 /nfs/dbraw/zinc/16/97/28/563169728.db2.gz ZCRIUQDEUVZKDU-IBGZPJMESA-N 1 0 492.879 5.759 1 30 JKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000043490768 563170129 /nfs/dbraw/zinc/17/01/29/563170129.db2.gz ARVFKACRAZKMRL-DEOSSOPVSA-N 1 0 490.692 5.978 1 30 JKEFRO CCCCCCCCCCCCCCOc1cccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)c1 ZINC000043947524 563171397 /nfs/dbraw/zinc/17/13/97/563171397.db2.gz TWDOTLXQYYVENO-UHFFFAOYSA-N 1 0 481.701 6.780 1 30 JKEFRO CCCCCCC[C@H]1CCc2cccc3c(CC[NH+]4CCN(c5cc(C)ccn5)CC4)c(C)n1c32 ZINC000043946867 563171403 /nfs/dbraw/zinc/17/14/03/563171403.db2.gz FPIUMCLGIRRCOE-MHZLTWQESA-N 1 0 472.721 6.866 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)NCCc2cccc[n+]2C)cc1 ZINC000043920311 563171413 /nfs/dbraw/zinc/17/14/13/563171413.db2.gz ULZJHHBWCWUUKP-UHFFFAOYSA-O 1 0 453.691 6.564 1 30 JKEFRO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000045167795 563173302 /nfs/dbraw/zinc/17/33/02/563173302.db2.gz IEWPUJISSJCJAG-OZXSUGGESA-N 1 0 457.618 6.816 1 30 JKEFRO Cc1cccc2c(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c[nH]c21 ZINC000045187966 563174587 /nfs/dbraw/zinc/17/45/87/563174587.db2.gz PDAUVMUUXSNJRX-FMIVXFBMSA-N 1 0 480.656 5.527 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 ZINC000045188380 563174853 /nfs/dbraw/zinc/17/48/53/563174853.db2.gz YWIXSLASVBEZAQ-QFIPXVFZSA-N 1 0 466.585 5.631 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3cnc4ccccc4c3)CC1)CC2 ZINC000045193122 563176501 /nfs/dbraw/zinc/17/65/01/563176501.db2.gz QTBBOJSEKJMLOM-XYOKQWHBSA-N 1 0 478.640 5.286 1 30 JKEFRO CC(C)(C)c1ccc(NC(=O)c2ccc(C[N@@H+]3CCCN(Cc4cccc(C#N)c4)CC3)cc2)cc1 ZINC000045193377 563176680 /nfs/dbraw/zinc/17/66/80/563176680.db2.gz YQGJAQMHNJJIRI-UHFFFAOYSA-N 1 0 480.656 5.816 1 30 JKEFRO O=C(C=Cc1ccc(Cl)c(Cl)c1)NCCCCC[NH+]1CCC(c2n[nH]c3ccccc32)CC1 ZINC000045193866 563176891 /nfs/dbraw/zinc/17/68/91/563176891.db2.gz QCKAGLMQOMKLNL-PKNBQFBNSA-N 1 0 485.459 6.889 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3cccc4cc[nH]c43)CC1)CC2 ZINC000045194187 563177084 /nfs/dbraw/zinc/17/70/84/563177084.db2.gz LTPBITVIFZLZCY-DHZHZOJOSA-N 1 0 466.629 5.219 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5c(cccc5C)[nH]4)c3)cc2)C1 ZINC000045194815 563177260 /nfs/dbraw/zinc/17/72/60/563177260.db2.gz FPNOQYOZYZKIEU-HSZRJFAPSA-N 1 0 480.612 5.939 1 30 JKEFRO N#Cc1ccc(CN2CCC[N@@H+](Cc3cccc(NC(=O)c4ccc(Cl)c(Cl)c4)c3)CC2)cc1 ZINC000045210310 563179332 /nfs/dbraw/zinc/17/93/32/563179332.db2.gz WTIMVXZVUOXEIB-UHFFFAOYSA-N 1 0 493.438 5.825 1 30 JKEFRO CC[NH+](CC)CCC[C@H](C)N=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045228419 563180367 /nfs/dbraw/zinc/18/03/67/563180367.db2.gz YZGZPIRKUCFNPM-KRWDZBQOSA-N 1 0 472.431 5.417 1 30 JKEFRO CC[NH+](CC)CCCN(C(=O)Nc1ccc(C#N)cc1)c1nc(-c2ccc(F)cc2)cs1 ZINC000045228334 563180397 /nfs/dbraw/zinc/18/03/97/563180397.db2.gz SMLJTNIOEXLIMO-UHFFFAOYSA-N 1 0 451.571 5.591 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1 ZINC000045231098 563181389 /nfs/dbraw/zinc/18/13/89/563181389.db2.gz DLUQEXBGJGJCRX-FQEVSTJZSA-N 1 0 472.614 5.693 1 30 JKEFRO CCOc1ccc(Nc2c(-c3ccccc3)c(N[C@@H]3CCC[NH2+]C3)c(C#N)c3ccnn32)cc1 ZINC000045245716 563181780 /nfs/dbraw/zinc/18/17/80/563181780.db2.gz LJAKOJUGXNGRAJ-OAQYLSRUSA-N 1 0 452.562 5.179 1 30 JKEFRO CC(C)(C)c1ccc(NC(=O)c2cccc(CN3CCC[N@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045301376 563185778 /nfs/dbraw/zinc/18/57/78/563185778.db2.gz PQKIOSPCDNTETO-UHFFFAOYSA-N 1 0 480.656 5.816 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1 ZINC000045302750 563186723 /nfs/dbraw/zinc/18/67/23/563186723.db2.gz URUHPOPUPFMDOJ-JOCHJYFZSA-N 1 0 466.585 5.631 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000045303277 563187216 /nfs/dbraw/zinc/18/72/16/563187216.db2.gz PEDXJGLVPJEZIK-QPJJXVBHSA-N 1 0 463.585 6.132 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CC[NH2+]CC3)ccc2o1 ZINC000045318476 563187730 /nfs/dbraw/zinc/18/77/30/563187730.db2.gz DHUPFOOXPODTRC-UHFFFAOYSA-N 1 0 462.557 5.305 1 30 JKEFRO Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)nc2c1 ZINC000045324283 563189105 /nfs/dbraw/zinc/18/91/05/563189105.db2.gz OXJIFDHHGHKRSG-GXDHUFHOSA-N 1 0 450.586 6.173 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)CCCC(=O)Nc1ccnc2ccc(OC)cc21 ZINC000049745254 563203265 /nfs/dbraw/zinc/20/32/65/563203265.db2.gz CQQCGQLEARGPIC-UHFFFAOYSA-N 1 0 455.687 7.205 1 30 JKEFRO COC(=O)C[C@@H]1c2ccccc2[NH+]=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C ZINC000049745845 563203281 /nfs/dbraw/zinc/20/32/81/563203281.db2.gz BIOCZOLYBIUAMN-HSZRJFAPSA-N 1 0 480.609 5.401 1 30 JKEFRO CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH2+]CCN(C)C)ccc(c32)C1=O ZINC000049762102 563203331 /nfs/dbraw/zinc/20/33/31/563203331.db2.gz SATGSKMWRADRHF-UHFFFAOYSA-N 1 0 494.724 5.920 1 30 JKEFRO CCCCCCC[N@H+](CCCC)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049771129 563203464 /nfs/dbraw/zinc/20/34/64/563203464.db2.gz XCLQKBBNQSHBBS-FIJRJSPOSA-N 1 0 458.775 7.291 1 30 JKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@@H]1CS[C@@H](c2ccc(NC(C)=O)cc2)N1 ZINC000049767320 563203483 /nfs/dbraw/zinc/20/34/83/563203483.db2.gz YGKPAOLUZYPLNB-IZLXSDGUSA-N 1 0 475.787 7.420 1 30 JKEFRO CCCCCCCCCCCCCCCC[NH2+]C[C@@H]1CS[C@H](c2ccc(NC(C)=O)cc2)N1 ZINC000049767319 563203488 /nfs/dbraw/zinc/20/34/88/563203488.db2.gz YGKPAOLUZYPLNB-VSGBNLITSA-N 1 0 475.787 7.420 1 30 JKEFRO CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)[NH+]1CCCCC1 ZINC000049777121 563203558 /nfs/dbraw/zinc/20/35/58/563203558.db2.gz FDXLISYAFQOQHY-MUUNZHRXSA-N 1 0 458.731 8.365 1 30 JKEFRO CCCCCCC[N@H+](Cc1ccccc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049802328 563204054 /nfs/dbraw/zinc/20/40/54/563204054.db2.gz IPXWTJXCFIHEFF-YEVFNJRWSA-N 1 0 492.792 7.691 1 30 JKEFRO C=C(C)[C@H]1CC=C(C[N@@H+]2CCC[C@@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000058570511 563207555 /nfs/dbraw/zinc/20/75/55/563207555.db2.gz IEWPUJISSJCJAG-JYFHCDHNSA-N 1 0 457.618 6.816 1 30 JKEFRO C=C[C@@H]1C[N@H+]2CC[C@@]3(CNc4cc(O)ccc43)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058569475 563207558 /nfs/dbraw/zinc/20/75/58/563207558.db2.gz DYXNSCZUHFRDHT-CQFWKQPESA-N 1 0 468.645 5.053 1 30 JKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000061695573 563209556 /nfs/dbraw/zinc/20/95/56/563209556.db2.gz WRXLZVHQGNVPNO-ZCGWPHLNSA-N 1 0 467.616 6.642 3 30 JKEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCC34CC5CC(CC(C5)C3)C4)cc2C1[N+](C)=O ZINC000101123912 581098306 /nfs/dbraw/zinc/09/83/06/581098306.db2.gz DWKPGZKNTZARRC-UUDCSCGESA-N 1 0 485.624 5.980 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc43)CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823577 717116295 /nfs/dbraw/zinc/11/62/95/717116295.db2.gz FQWZRNPBLVNHLU-VMKUQDKZSA-N 1 0 493.627 5.724 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823562 717115798 /nfs/dbraw/zinc/11/57/98/717115798.db2.gz HPVPSGZUWGCHEV-GECMLLPXSA-N 1 0 478.012 5.224 1 30 JKEFRO C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCC1 ZINC000064277737 717132605 /nfs/dbraw/zinc/13/26/05/717132605.db2.gz BOLCLYGRTLXBTG-SNUWEPMUSA-O 1 0 496.050 5.935 1 30 JKEFRO CCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(CC)CC1 ZINC000072121458 717133534 /nfs/dbraw/zinc/13/35/34/717133534.db2.gz ZTBDVCPKRNJKLV-UHFFFAOYSA-N 1 0 451.804 8.117 1 30 JKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1 ZINC000073224486 717134078 /nfs/dbraw/zinc/13/40/78/717134078.db2.gz HJXVBWLYHWCJKZ-UHFFFAOYSA-N 1 0 485.755 6.002 1 30 JKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCCCSCCC[N+](C)(C)C)o1 ZINC000073224945 717134094 /nfs/dbraw/zinc/13/40/94/717134094.db2.gz FBDNBUMEXBWCSW-UHFFFAOYSA-N 1 0 467.784 7.711 1 30 JKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCS(=O)(=O)CCC[N+](C)(C)C)o1 ZINC000073240855 717134226 /nfs/dbraw/zinc/13/42/26/717134226.db2.gz AVWKCJNQKKTENE-UHFFFAOYSA-N 1 0 471.728 5.612 1 30 JKEFRO CCCCCCCCCCCCCCCCCC(=O)NCC(C)(C)C[N+](C)(C)Cc1ccccc1 ZINC000096906266 717141348 /nfs/dbraw/zinc/14/13/48/717141348.db2.gz XSNZFRAJGAROMM-UHFFFAOYSA-O 1 0 487.837 8.667 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)N(C)CC[N+](CC)(CC)Cc1ccccc1 ZINC000096906278 717141440 /nfs/dbraw/zinc/14/14/40/717141440.db2.gz FTWIZWWPQRKLQT-UHFFFAOYSA-N 1 0 459.783 7.983 1 30 JKEFRO C[N+]1(CCCOCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505095 717145164 /nfs/dbraw/zinc/14/51/64/717145164.db2.gz BWVYXPYWNXXIEZ-NUJIJUOJSA-N 1 0 479.688 6.881 1 30 JKEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(F)c1 ZINC000103288784 717146636 /nfs/dbraw/zinc/14/66/36/717146636.db2.gz ZRHXKKPEYUNNBL-JBXYENHNSA-O 1 0 467.605 5.143 1 30 JKEFRO C=C[C@@H]1C[N@+]2(CC(=O)c3cccc4ccccc43)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253674116 717167428 /nfs/dbraw/zinc/16/74/28/717167428.db2.gz FQWZRNPBLVNHLU-FQWRKQMZSA-N 1 0 493.627 5.724 1 30 JKEFRO CCCCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000254135233 717170293 /nfs/dbraw/zinc/17/02/93/717170293.db2.gz XPWVYXLDGDCQIS-KGPRPGCCSA-N 1 0 470.850 10.223 1 30 JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@H]1C=C[C@@H]2[C@@H](C[C@H]3[C@H](Nc4ccccc4)CC[C@@H]23)C1 ZINC000085544790 291554380 /nfs/dbraw/zinc/55/43/80/291554380.db2.gz CNKLVGKFSPBVRP-CPJYYXGYSA-N 1 0 484.728 6.476 1 30 biogenic,in-vitro JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@@H]([C@H]2C[C@@H](O)C=CO2)C1 ZINC000085544851 291554753 /nfs/dbraw/zinc/55/47/53/291554753.db2.gz MMDICGMSGOWUDD-YJNMFFGWSA-N 1 0 467.694 5.398 1 30 biogenic,in-vitro JKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])C1CCCCC1 ZINC000085510356 291579512 /nfs/dbraw/zinc/57/95/12/291579512.db2.gz GCDDUIGLMHYXHP-FCLFOFRFSA-N 1 0 472.698 5.593 1 30 biogenic,in-vitro JKEFRO Cc1ccc2c(c1)[C@@H]1C[N+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000003178861 194235033 /nfs/dbraw/zinc/23/50/33/194235033.db2.gz OIYSDAXUGPPGTE-MSYZFFFDSA-N 1 0 459.997 5.494 1 30 JKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@H]3CC2(CCCC2)C1 ZINC000085543069 560071170 /nfs/dbraw/zinc/07/11/70/560071170.db2.gz JJCSIGZGJVNARO-ACHMMSSISA-N 1 0 477.689 5.125 1 30 biogenic,in-vitro JKEFRO CC(C)[NH+](CCOc1ccc(NC(=Nc2ccccc2)c2ccc(Cl)cc2)cc1)C(C)C ZINC000001853221 562923416 /nfs/dbraw/zinc/92/34/16/562923416.db2.gz OAQKHGYOGDTWHT-UHFFFAOYSA-N 1 0 450.026 7.028 1 30 JKEFRO CC(C)[NH+](CCOc1ccc(NC(=Nc2ccc(Cl)c(Cl)c2)c2ccccc2)cc1)C(C)C ZINC000001853232 562923485 /nfs/dbraw/zinc/92/34/85/562923485.db2.gz YCHDAUGVHFGKKT-UHFFFAOYSA-N 1 0 484.471 7.681 1 30 JKEFRO CC[NH+](CC)CC#CCCC1(C2(O)c3ccccc3C=Cc3ccccc32)SCCCS1 ZINC000001913801 562924149 /nfs/dbraw/zinc/92/41/49/562924149.db2.gz VMWYJDOMGFHGSP-UHFFFAOYSA-N 1 0 463.712 6.098 1 30 JKEFRO OC1(C2(CCC#CC[NH+]3CCCCC3)SCCCS2)c2ccccc2Oc2ccccc21 ZINC000001913782 562924168 /nfs/dbraw/zinc/92/41/68/562924168.db2.gz SBEKNMRJAREYDQ-UHFFFAOYSA-N 1 0 465.684 5.864 1 30 JKEFRO C=CCn1c2ccccc2nc1C(=O)c1oc2cccc(OCCC[NH2+]Cc3cccnc3)c2c1C ZINC000001912795 562924185 /nfs/dbraw/zinc/92/41/85/562924185.db2.gz IHYFRBDAUXNJOF-UHFFFAOYSA-N 1 0 480.568 5.462 1 30 JKEFRO N#CC1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CCc2ccccc21 ZINC000002007745 562924481 /nfs/dbraw/zinc/92/44/81/562924481.db2.gz HLJAUIIGTPYTIX-UHFFFAOYSA-N 1 0 471.044 6.012 1 30 JKEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/O[C@@H](C)c1cc(-c3c(C)cc(C)cc3C)no1)C2 ZINC000003965441 562931222 /nfs/dbraw/zinc/93/12/22/562931222.db2.gz JLMGXXOJWVMRFD-JZRQUBEPSA-N 1 0 488.676 6.689 3 30 JKEFRO O=C1c2ccccc2C(=O)N1CC[P+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 ZINC000005373226 562933900 /nfs/dbraw/zinc/93/39/00/562933900.db2.gz HDTBRLHTQBGJPQ-UHFFFAOYSA-N 1 0 478.552 6.901 1 30 JKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000008586120 562940810 /nfs/dbraw/zinc/94/08/10/562940810.db2.gz BPKLOBRKWZLYLU-LUDMRRRHSA-N 1 0 472.676 7.627 3 30 JKEFRO C=C(C[NH+](C)C)C(=O)Nc1cc2c(cc1OCC)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492825 562970061 /nfs/dbraw/zinc/97/00/61/562970061.db2.gz SKHNDANTAUGBJJ-UHFFFAOYSA-N 1 0 467.932 5.098 1 30 JKEFRO C=C(C)c1ccc2c(c1)c(-c1ccc(OCC[NH+]3CCCCC3)cc1)cc1cc(O)cc(C)c12 ZINC000013494069 562970482 /nfs/dbraw/zinc/97/04/82/562970482.db2.gz SRTXEUWYNWJPNW-UHFFFAOYSA-N 1 0 451.610 7.572 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)CON=C2c1ccc(Br)cc1 ZINC000013519703 562970743 /nfs/dbraw/zinc/97/07/43/562970743.db2.gz TVHRUPHGYCIASC-UHFFFAOYSA-N 1 0 457.412 5.789 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[NH2+]CC(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556963 562973872 /nfs/dbraw/zinc/97/38/72/562973872.db2.gz UJGYCAYLHTVGFZ-WJOKGBTCSA-N 1 0 466.625 5.936 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(OC4CC[NH+](C)CC4)c(OC)cc32)c(Cl)cc1Cl ZINC000013559845 562975194 /nfs/dbraw/zinc/97/51/94/562975194.db2.gz SRTONYAWGLMSSN-UHFFFAOYSA-N 1 0 487.387 5.647 1 30 JKEFRO N#Cc1cccc(-c2ccc(N(CC[NH+]3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1 ZINC000013648101 562980900 /nfs/dbraw/zinc/98/09/00/562980900.db2.gz XEZTZOZLTARYHV-UHFFFAOYSA-N 1 0 496.508 6.517 1 30 JKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000013650736 562981427 /nfs/dbraw/zinc/98/14/27/562981427.db2.gz XBYPJJQIYFPUCD-VWLOTQADSA-N 1 0 493.675 5.129 1 30 JKEFRO N#Cc1cccc(C2=C[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 ZINC000013685090 562984318 /nfs/dbraw/zinc/98/43/18/562984318.db2.gz VTYHUUVATIQVFT-XMMPIXPASA-N 1 0 469.416 6.041 1 30 JKEFRO C=CCNc1nc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)nc2c1ncn2CC=C ZINC000013759603 562989312 /nfs/dbraw/zinc/98/93/12/562989312.db2.gz ASHVAPGYJMVLMK-UHFFFAOYSA-N 1 0 493.659 5.001 1 30 JKEFRO Cc1ccccc1C1(O)CC[NH+](CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000013801986 562994205 /nfs/dbraw/zinc/99/42/05/562994205.db2.gz IYXCAMJFHKALAM-GDLZYMKVSA-N 1 0 468.666 6.174 1 30 JKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801980 562994238 /nfs/dbraw/zinc/99/42/38/562994238.db2.gz HTHXBKNIPFOYKZ-MUUNZHRXSA-N 1 0 454.639 5.866 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2cc(Cl)cc(Cl)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802041 562994285 /nfs/dbraw/zinc/99/42/85/562994285.db2.gz JDLFQOUTQUGCED-UHFFFAOYSA-N 1 0 479.451 6.567 1 30 JKEFRO CN(C)c1ccc(C2(O)CC[NH+](CCCC(C#N)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000013802050 562994301 /nfs/dbraw/zinc/99/43/01/562994301.db2.gz QOUZNWCOTSZVFY-UHFFFAOYSA-N 1 0 453.630 5.326 1 30 JKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21 ZINC000013802006 562994329 /nfs/dbraw/zinc/99/43/29/562994329.db2.gz YKFWLTHKZUBSHE-NDEPHWFRSA-N 1 0 473.016 5.806 1 30 JKEFRO C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013812792 562995845 /nfs/dbraw/zinc/99/58/45/562995845.db2.gz VVJDVYPRJHEPGT-UHFFFAOYSA-N 1 0 496.140 7.195 1 30 JKEFRO C[NH+](C)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821772 562997787 /nfs/dbraw/zinc/99/77/87/562997787.db2.gz VRVDBEGFLVTWMH-DEOSSOPVSA-N 1 0 476.132 5.952 1 30 JKEFRO N#Cc1cnc(-c2ccc(C[NH+]3CCC(n4cnc5ccccc54)CC3)cc2)c(-c2ccccc2)c1 ZINC000014957982 563008034 /nfs/dbraw/zinc/00/80/34/563008034.db2.gz SAMGJCKBKBTGPW-UHFFFAOYSA-N 1 0 469.592 6.474 1 30 JKEFRO Cc1ccc2[nH]c(C3CC[NH+](Cc4ccc(-c5ncc(C#N)cc5-c5ccccc5)cc4)CC3)nc2c1 ZINC000014957974 563008049 /nfs/dbraw/zinc/00/80/49/563008049.db2.gz KOJPWIUIKNIADX-UHFFFAOYSA-N 1 0 483.619 6.852 1 30 JKEFRO Fc1ccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)cc1 ZINC000022926878 563017765 /nfs/dbraw/zinc/01/77/65/563017765.db2.gz LEPMWVSFBIGRRP-LJQANCHMSA-N 1 0 450.398 5.026 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938806 563019345 /nfs/dbraw/zinc/01/93/45/563019345.db2.gz CYICNDXWTYTFMA-UQARTHHBSA-N 1 0 477.693 5.624 1 30 JKEFRO C=C(CC[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000023360847 563020177 /nfs/dbraw/zinc/02/01/77/563020177.db2.gz UKFMBLJGGNWPFD-UHFFFAOYSA-N 1 0 462.584 5.792 1 30 JKEFRO C=C(Cc1ccccc1)C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000023360870 563020290 /nfs/dbraw/zinc/02/02/90/563020290.db2.gz AEKDVQNDZQYMPK-UHFFFAOYSA-N 1 0 462.584 5.487 1 30 JKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3cccc(Cl)c3c(=O)c21 ZINC000027084977 563039148 /nfs/dbraw/zinc/03/91/48/563039148.db2.gz CVQWYWHYDBEXNW-YFMMNMFTSA-N 1 0 475.942 5.671 1 30 JKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(F)cc3c(=O)c21 ZINC000027087564 563039307 /nfs/dbraw/zinc/03/93/07/563039307.db2.gz RACYILFFYGISNY-OIRWQNPYSA-N 1 0 459.487 5.157 1 30 JKEFRO CSc1ccc([C@@H]2Cc3[n-]c4ccc(Cl)cc4c(=O)c3C(=[NH+]CCC[NH+](C)C)C2)cc1 ZINC000027091614 563039502 /nfs/dbraw/zinc/03/95/02/563039502.db2.gz OWIXMDVQABIPCS-UPWLQVFWSA-N 1 0 454.039 5.374 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027092272 563039571 /nfs/dbraw/zinc/03/95/71/563039571.db2.gz HAXUIQUBHUXTBM-WVZIWNLSSA-N 1 0 492.834 5.670 1 30 JKEFRO C[NH+](C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)C1=O ZINC000027309804 563042492 /nfs/dbraw/zinc/04/24/92/563042492.db2.gz UBPOKGSPUNCFQH-XTDXODRJSA-N 1 0 468.391 5.382 1 30 JKEFRO CCC[C@@]12c3c(ccc(OC)c3OC)C[C@H]([NH2+]C)[C@]1(OCCCc1ccccc1)C=CC(=O)[C@H]2C ZINC000027412035 563043500 /nfs/dbraw/zinc/04/35/00/563043500.db2.gz FMSQTVFOKMCRNQ-RAVJEGGQSA-N 1 0 477.645 5.049 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(-c3ccccc3)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000027524389 563045378 /nfs/dbraw/zinc/04/53/78/563045378.db2.gz WPIAMWKAKJABOK-UHFFFAOYSA-N 1 0 486.659 6.927 1 30 JKEFRO CC(=O)C1(c2ccccc2)CC[NH+](CCC[C@@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000027525706 563045441 /nfs/dbraw/zinc/04/54/41/563045441.db2.gz KVCPIUWEJLGMRP-WJOKGBTCSA-N 1 0 480.677 6.505 1 30 JKEFRO COc1ccc(C#CCCc2ccccc2)c(CCC[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027710886 563049738 /nfs/dbraw/zinc/04/97/38/563049738.db2.gz ZGPXVXXTQCLALQ-UHFFFAOYSA-N 1 0 471.641 5.804 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)CCc2cccc(Cl)c2Cl)c1 ZINC000027725329 563050478 /nfs/dbraw/zinc/05/04/78/563050478.db2.gz NQFBYTKOIYSFMD-FQEVSTJZSA-N 1 0 452.425 6.507 1 30 JKEFRO C#CC[N@@H+](C)CC(=C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876137 563052660 /nfs/dbraw/zinc/05/26/60/563052660.db2.gz RCPKOGSRHPDUIV-UIOOFZCWSA-N 1 0 465.634 5.831 1 30 JKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@@]12C ZINC000027884484 563052764 /nfs/dbraw/zinc/05/27/64/563052764.db2.gz FCPHDLSQAXUPEJ-CBCOYMTMSA-N 1 0 486.805 7.646 1 30 JKEFRO CC[NH2+]CC[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028119679 563056796 /nfs/dbraw/zinc/05/67/96/563056796.db2.gz RGPYRTFABJHKSB-JOCHJYFZSA-N 1 0 481.427 6.437 1 30 JKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@H+](C)Cc1ccc(Cl)cc1Cl)C2 ZINC000028127945 563057006 /nfs/dbraw/zinc/05/70/06/563057006.db2.gz CCPYJKBUUNBZNC-KRWDZBQOSA-N 1 0 464.462 6.291 1 30 JKEFRO CN(C(=O)Cc1ccc(C#N)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028131652 563057312 /nfs/dbraw/zinc/05/73/12/563057312.db2.gz WPJMOEYNICQLQA-UHFFFAOYSA-N 1 0 451.614 5.246 1 30 JKEFRO CC[NH2+]Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccc(Cl)cc3)n2)ccc1OC ZINC000028255701 563059097 /nfs/dbraw/zinc/05/90/97/563059097.db2.gz IDRHWDCMYDJDOM-UHFFFAOYSA-N 1 0 493.921 5.069 1 30 JKEFRO C=CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028337975 563060135 /nfs/dbraw/zinc/06/01/35/563060135.db2.gz AKEHDJQAUFRJKQ-UHFFFAOYSA-N 1 0 497.639 5.839 1 30 JKEFRO Fc1cccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)c1 ZINC000028395333 563063806 /nfs/dbraw/zinc/06/38/06/563063806.db2.gz DHYKETSCUMJJLR-UHFFFAOYSA-N 1 0 475.225 5.228 1 30 JKEFRO Cc1ccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)cc1 ZINC000028395432 563063850 /nfs/dbraw/zinc/06/38/50/563063850.db2.gz SVGWPOCXPPVIMW-UHFFFAOYSA-N 1 0 471.262 5.398 1 30 JKEFRO Fc1ccccc1NC(=S)NCCC[NH2+]Cc1cc(Br)cc(Br)c1 ZINC000028398258 563064011 /nfs/dbraw/zinc/06/40/11/563064011.db2.gz NDZURRBFGBRSNR-UHFFFAOYSA-N 1 0 475.225 5.228 1 30 JKEFRO Cc1cc(C)cc(-c2ccc(N3CCN(C)CC3)c(/C=C/C(=O)c3cccc(NCC[NH+](C)C)c3)c2)c1 ZINC000028472926 563065618 /nfs/dbraw/zinc/06/56/18/563065618.db2.gz DLMABFNBFNURQH-ZRDIBKRKSA-N 1 0 496.699 5.592 1 30 JKEFRO N#Cc1cccc(-c2ccc(CN(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 ZINC000028529462 563068434 /nfs/dbraw/zinc/06/84/34/563068434.db2.gz SUOHNQVVMPDEJB-UHFFFAOYSA-N 1 0 476.983 6.148 1 30 JKEFRO CC1CC[NH+](Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028639429 563072083 /nfs/dbraw/zinc/07/20/83/563072083.db2.gz MIHZNEWRGNWDAZ-UHFFFAOYSA-N 1 0 479.649 6.372 1 30 JKEFRO CC[NH+](CC)CCOc1ccc(C(=O)N2C/C(=C\c3ccccc3)C(=O)/C(=C/c3ccccc3)C2)cc1 ZINC000028642896 563073100 /nfs/dbraw/zinc/07/31/00/563073100.db2.gz XNUPNZBLCDYURW-XXGIQBRXSA-N 1 0 494.635 5.599 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649911 563073770 /nfs/dbraw/zinc/07/37/70/563073770.db2.gz DANZSPBLGVMJBV-WIDNXDAUSA-N 1 0 476.640 6.160 1 30 JKEFRO Brc1ccc2[nH]cc([C@H]3Nc4ccc(C#CC[NH+]5CCCCC5)cc4[C@H]4OCC[C@H]43)c2c1 ZINC000028760427 563078151 /nfs/dbraw/zinc/07/81/51/563078151.db2.gz CEKZXBKPLLILBN-RZDWPUGNSA-N 1 0 490.445 6.012 1 30 JKEFRO N=C(Nc1ccc2nc(NC3CC[NH+](Cc4ccc(F)cc4)CC3)sc2c1)c1cccs1 ZINC000028818926 563080294 /nfs/dbraw/zinc/08/02/94/563080294.db2.gz LLCLIFTYTYSUOO-UHFFFAOYSA-N 1 0 465.623 5.610 1 30 JKEFRO COc1ccc(C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c2cc(-c3cccc(C#N)c3)oc21 ZINC000028878004 563084559 /nfs/dbraw/zinc/08/45/59/563084559.db2.gz UZCLTQVKERFKSX-UHFFFAOYSA-N 1 0 454.526 5.556 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3ccc(C#CCCN4CC[NH+](C)CC4)cc32)c(Cl)cc1Cl ZINC000028888067 563085005 /nfs/dbraw/zinc/08/50/05/563085005.db2.gz LRMUPDPLSIZCKY-UHFFFAOYSA-N 1 0 494.426 5.154 1 30 JKEFRO Cc1ccc2cc(-c3ccc(-c4ccc(C(F)(F)F)cc4)n3CC(=O)NC(N)=[NH2+])ccc2c1 ZINC000029040071 563091238 /nfs/dbraw/zinc/09/12/38/563091238.db2.gz SJVLEBCBDKRVSR-UHFFFAOYSA-N 1 0 450.464 5.103 1 30 JKEFRO C[NH+]1CCN(Cc2cccc(-c3cc4c(ncc(C#N)c4Nc4ccc5[nH]ccc5c4)s3)c2)CC1 ZINC000029046446 563092514 /nfs/dbraw/zinc/09/25/14/563092514.db2.gz UZHOUJWDVUELSD-UHFFFAOYSA-N 1 0 478.625 5.807 1 30 JKEFRO N#Cc1cccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)NC3=O)c1 ZINC000029049195 563092772 /nfs/dbraw/zinc/09/27/72/563092772.db2.gz ZPKYKSLYWITTCC-IMRQLAEWSA-N 1 0 477.568 5.011 1 30 JKEFRO Cc1cc(CC#N)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCC[NH2+]2)c1 ZINC000029411284 563103289 /nfs/dbraw/zinc/10/32/89/563103289.db2.gz LCWYQPRMSFCGRL-SFHVURJKSA-N 1 0 480.952 5.455 1 30 JKEFRO N#CCOc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029568874 563107549 /nfs/dbraw/zinc/10/75/49/563107549.db2.gz FWVNIQVKUXPNNK-UHFFFAOYSA-N 1 0 483.591 5.245 1 30 JKEFRO [NH2+]=C(NC1CCCCC1)c1ccc2[nH]c(-c3ccc4oc(-c5ccccc5)cc(=O)c4c3)nc2c1 ZINC000033559610 563110693 /nfs/dbraw/zinc/11/06/93/563110693.db2.gz JHVZIJYERTWKDI-UHFFFAOYSA-N 1 0 462.553 6.041 1 30 JKEFRO CCOc1ccc(Cc2nc3ccc(NC(=N)c4cccs4)cc3n2CC[NH+](CC)CC)cc1 ZINC000034874710 563117161 /nfs/dbraw/zinc/11/71/61/563117161.db2.gz FDAOGNNXBPLBAD-UHFFFAOYSA-N 1 0 475.662 5.466 1 30 JKEFRO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[C@@H]2CCC[N@@H+]2C)cc1 ZINC000034875360 563117237 /nfs/dbraw/zinc/11/72/37/563117237.db2.gz RYNLDURYEJGSKJ-QFIPXVFZSA-N 1 0 487.673 5.609 1 30 JKEFRO CCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH+](CCC)CCC ZINC000036126878 563122614 /nfs/dbraw/zinc/12/26/14/563122614.db2.gz JOEYNKYLMKJWJL-MUUNZHRXSA-N 1 0 453.711 7.710 1 30 JKEFRO CCCCCCCCN(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184726 563123714 /nfs/dbraw/zinc/12/37/14/563123714.db2.gz VJWQZJJOZYRZFD-JOCHJYFZSA-N 1 0 466.645 5.810 1 30 JKEFRO C[NH+](C)CCCOc1ccc(-c2c(C#N)c3cccc(Cl)n3c2NCCc2ccccc2)cc1 ZINC000036185173 563123817 /nfs/dbraw/zinc/12/38/17/563123817.db2.gz VRDQEYVBSIPXPC-UHFFFAOYSA-N 1 0 473.020 6.116 1 30 JKEFRO CC[NH+](CC)CCOc1ccccc1N1c2ccccc2/C(=N\c2cccc(C(F)(F)F)c2)C1=O ZINC000036185058 563123849 /nfs/dbraw/zinc/12/38/49/563123849.db2.gz UILMFNDRRJKNPP-QCKNELIISA-N 1 0 481.518 6.225 1 30 JKEFRO O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1ccccc1OCC[NH+]1CCCC1 ZINC000036185059 563123864 /nfs/dbraw/zinc/12/38/64/563123864.db2.gz IXDXPZGUAOSJTI-QCKNELIISA-N 1 0 479.502 5.979 1 30 JKEFRO O=C1/C(=N/c2cccc(C(F)(F)F)c2)c2ccccc2N1c1cccc(OCC[NH+]2CCCC2)c1 ZINC000036215325 563124217 /nfs/dbraw/zinc/12/42/17/563124217.db2.gz HXCJZIBJTFITNI-QCKNELIISA-N 1 0 479.502 5.979 1 30 JKEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cccc2ccccc21 ZINC000036284614 563125154 /nfs/dbraw/zinc/12/51/54/563125154.db2.gz PTDGJWDFBQJPES-NRFANRHFSA-N 1 0 476.640 5.319 1 30 JKEFRO CC[NH+](CC)CCC[C@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1 ZINC000036284520 563125191 /nfs/dbraw/zinc/12/51/91/563125191.db2.gz BGDRDTOCXOOJQF-NRFANRHFSA-N 1 0 476.640 5.319 1 30 JKEFRO CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC ZINC000036331383 563126157 /nfs/dbraw/zinc/12/61/57/563126157.db2.gz JBWAGZKZUMOLQZ-OAQYLSRUSA-O 1 0 471.822 7.326 1 30 JKEFRO CCCCCCCC[C@H](SCCCCCC)C(=O)Nc1c(SC)cc[n+](C)c1SC ZINC000036331385 563126257 /nfs/dbraw/zinc/12/62/57/563126257.db2.gz JBWAGZKZUMOLQZ-NRFANRHFSA-O 1 0 471.822 7.326 1 30 JKEFRO Cn1c2ccc(Cl)cc2c(NC2CC[NH+](Cc3ccc4ccccc4c3)CC2)c(C#N)c1=O ZINC000036351520 563126857 /nfs/dbraw/zinc/12/68/57/563126857.db2.gz DRUMVTPJIGDIHS-UHFFFAOYSA-N 1 0 456.977 5.293 1 30 JKEFRO CC[N+]1=C(N=c2sc3cc(Cl)ccc3n2C)SC(=C2Sc3ccccc3N2C)C1=O ZINC000036474566 563130342 /nfs/dbraw/zinc/13/03/42/563130342.db2.gz WSRLLGZXYLPGQC-HTXNQAPBSA-N 1 0 474.056 5.373 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157447 563132760 /nfs/dbraw/zinc/13/27/60/563132760.db2.gz BCWRLEXSMMOTFY-XCZPVHLTSA-N 1 0 496.778 7.362 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CN(Cc2cc[n+](C)cc2)C(C)=O)cc1 ZINC000038361356 563134057 /nfs/dbraw/zinc/13/40/57/563134057.db2.gz KBFJRZMHVXEDED-UHFFFAOYSA-N 1 0 467.718 7.140 1 30 JKEFRO Cn1ccnc1Sc1ccc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+](C)C)ccc32)cc1Cl ZINC000040938821 563158625 /nfs/dbraw/zinc/15/86/25/563158625.db2.gz QRXPZWLLSYLKBW-GQCTYLIASA-N 1 0 489.048 6.353 1 30 JKEFRO Cc1cc2c(cc1OCCC[NH+]1CCCCC1)ncc(C#N)c2Nc1nc2ccccc2s1 ZINC000040943221 563159044 /nfs/dbraw/zinc/15/90/44/563159044.db2.gz YOMOGCMLVBBBBC-UHFFFAOYSA-N 1 0 457.603 6.023 1 30 JKEFRO CCCCCCCCCCCC[NH2+][C@H](C)Cc1cc(OC)c(I)cc1OC ZINC000042765445 563162607 /nfs/dbraw/zinc/16/26/07/563162607.db2.gz VKEWLFPUSQSYCA-LJQANCHMSA-N 1 0 489.482 6.750 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[N+](C)(C)C)OCC ZINC000042784562 563162708 /nfs/dbraw/zinc/16/27/08/563162708.db2.gz QOWYDHLTIQZRNQ-NDEPHWFRSA-N 1 0 458.792 7.392 1 30 JKEFRO C[C@H]1C(=NOCc2ccccc2)[C@@H](C)[C@@H](c2ccc(Cl)cc2)[NH2+][C@@H]1c1ccc(Cl)cc1 ZINC000043059252 563165549 /nfs/dbraw/zinc/16/55/49/563165549.db2.gz CFOOEEQPCBOZEZ-PERMLSPLSA-N 1 0 453.413 7.224 1 30 JKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@H]([NH3+])C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168859 563168016 /nfs/dbraw/zinc/16/80/16/563168016.db2.gz AAMSRIRJJDBNAA-NWWCEUSISA-N 1 0 490.419 5.035 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](C[N+]1(C)CCOCC1)OCC ZINC000043226743 563168915 /nfs/dbraw/zinc/16/89/15/563168915.db2.gz MIAIOCBEIRSKLC-NDEPHWFRSA-N 1 0 456.776 7.146 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(C)CCOCC1)OCC ZINC000043226741 563168936 /nfs/dbraw/zinc/16/89/36/563168936.db2.gz MIAIOCBEIRSKLC-MUUNZHRXSA-N 1 0 456.776 7.146 1 30 JKEFRO CCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCCCC ZINC000043259941 563169033 /nfs/dbraw/zinc/16/90/33/563169033.db2.gz FQTBHPMSCZKMIQ-HHHXNRCGSA-N 1 0 484.786 7.599 1 30 JKEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000043328002 563169545 /nfs/dbraw/zinc/16/95/45/563169545.db2.gz CLKPHAQAUVERIL-FTJBHMTQSA-N 1 0 457.703 5.365 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043366038 563169641 /nfs/dbraw/zinc/16/96/41/563169641.db2.gz ANXWNDVKXKVIJB-RRPNLBNLSA-N 1 0 480.779 7.636 1 30 JKEFRO CCCCCCCCCCCCC[C@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000043366011 563169684 /nfs/dbraw/zinc/16/96/84/563169684.db2.gz JAXLMVAWFOXCLE-AHWVRZQESA-N 1 0 468.724 6.582 1 30 JKEFRO CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1 ZINC000043362192 563169693 /nfs/dbraw/zinc/16/96/93/563169693.db2.gz ABPWTYPXRUXGBO-UHFFFAOYSA-N 1 0 490.673 7.276 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CN(Cc2ccc[n+](C)c2)C(C)=O)cc1 ZINC000043411762 563169814 /nfs/dbraw/zinc/16/98/14/563169814.db2.gz SIFMXVADRNCJIP-UHFFFAOYSA-N 1 0 467.718 7.140 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CNC(=O)c2cccc[n+]2CC)cc1 ZINC000043411840 563169883 /nfs/dbraw/zinc/16/98/83/563169883.db2.gz UECZIUHHRQSKCK-UHFFFAOYSA-O 1 0 453.691 7.004 1 30 JKEFRO CCCCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000043490771 563170127 /nfs/dbraw/zinc/17/01/27/563170127.db2.gz ARVFKACRAZKMRL-XMMPIXPASA-N 1 0 490.692 5.978 1 30 JKEFRO O=C(NCCC[NH2+]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(C(F)(F)F)cc1 ZINC000043470085 563170136 /nfs/dbraw/zinc/17/01/36/563170136.db2.gz MPTVONOGSUDWBL-UHFFFAOYSA-N 1 0 487.366 6.044 1 30 JKEFRO CCCCCCCCC=CCCCCCCCC(=O)N[C@@H](CO)Cc1ccc(C(=O)C[N+]#N)cc1 ZINC000043523498 563170199 /nfs/dbraw/zinc/17/01/99/563170199.db2.gz AGWOKEJCVGLMRC-RKVKURJASA-N 1 0 483.697 6.227 1 30 JKEFRO CCCCCCCCC=CCCCCCCCC(=O)N[C@H](CO)Cc1ccc(C(=O)C[N+]#N)cc1 ZINC000043524087 563170210 /nfs/dbraw/zinc/17/02/10/563170210.db2.gz AGWOKEJCVGLMRC-ZDQMOETHSA-N 1 0 483.697 6.227 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@@H](O)c1ccc(O)cc1 ZINC000043706384 563171038 /nfs/dbraw/zinc/17/10/38/563171038.db2.gz CLNWNLAQIZVCHW-PXJZQJOASA-N 1 0 474.730 6.488 1 30 JKEFRO CCCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000043845694 563171154 /nfs/dbraw/zinc/17/11/54/563171154.db2.gz KZAQIPVMTXIUJF-UHFFFAOYSA-N 1 0 491.657 7.242 1 30 JKEFRO CCCCCCCCCCCOc1cccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)c1 ZINC000044146353 563171790 /nfs/dbraw/zinc/17/17/90/563171790.db2.gz GLRUNXHIDKOFLA-UHFFFAOYSA-N 1 0 469.653 7.121 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCC[N+](C)(C)C)O1 ZINC000044324279 563172181 /nfs/dbraw/zinc/17/21/81/563172181.db2.gz WXRNIICIYCTTJB-NSOVKSMOSA-N 1 0 456.776 7.492 1 30 JKEFRO C=C(C)[C@@H]1CC=C(C[N@@H+]2CCC[C@H](n3ccc4cc(NC(=O)c5ccco5)ccc43)CC2)CC1 ZINC000045167797 563173411 /nfs/dbraw/zinc/17/34/11/563173411.db2.gz IEWPUJISSJCJAG-BVAGGSTKSA-N 1 0 457.618 6.816 1 30 JKEFRO CC1(C)C[N@H+](CCC2CCC(NC(=O)/C=C/c3ccc(F)cc3F)CC2)Cc2ccc(C#N)cc21 ZINC000045167942 563173426 /nfs/dbraw/zinc/17/34/26/563173426.db2.gz PZDNGEBTJUZROO-XYOKQWHBSA-N 1 0 477.599 5.708 1 30 JKEFRO Cc1ccc2[nH]cc(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2c1 ZINC000045192077 563176156 /nfs/dbraw/zinc/17/61/56/563176156.db2.gz KCWRSZHCPZYCGU-YRNVUSSQSA-N 1 0 480.656 5.527 1 30 JKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1 ZINC000045195250 563177407 /nfs/dbraw/zinc/17/74/07/563177407.db2.gz MNOLLAMHLCTZQP-UHFFFAOYSA-N 1 0 477.612 5.491 1 30 JKEFRO Cc1[nH]c2ccccc2c1C1CC[NH+](CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 ZINC000045201470 563178199 /nfs/dbraw/zinc/17/81/99/563178199.db2.gz NRPQPPUJTOJKAK-UHFFFAOYSA-N 1 0 490.651 6.405 1 30 JKEFRO Cc1cc2ccc(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc2[nH]1 ZINC000045209833 563179233 /nfs/dbraw/zinc/17/92/33/563179233.db2.gz INWUQTONBRLFQZ-IZZDOVSWSA-N 1 0 480.656 5.527 1 30 JKEFRO C[C@@H]([NH3+])C#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000045210845 563179457 /nfs/dbraw/zinc/17/94/57/563179457.db2.gz UMGYMAXDIGYRMA-CQSZACIVSA-N 1 0 452.942 5.505 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3ccc(-c4ccccn4)s3)CC1)CC2 ZINC000045226557 563179800 /nfs/dbraw/zinc/17/98/00/563179800.db2.gz ORWUUXZCCLEGQT-UHFFFAOYSA-N 1 0 484.669 5.461 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)c3cc4ccc(Cl)cc4[nH]3)CC1)C2 ZINC000045227102 563179949 /nfs/dbraw/zinc/17/99/49/563179949.db2.gz ZZSGUIIKZJFBOK-UHFFFAOYSA-N 1 0 461.009 5.430 1 30 JKEFRO CC[NH+](CC)CCC[C@@H](C)N=C(Nc1ccc(C#N)cc1O)Nc1ccccc1Br ZINC000045228416 563180373 /nfs/dbraw/zinc/18/03/73/563180373.db2.gz YZGZPIRKUCFNPM-QGZVFWFLSA-N 1 0 472.431 5.417 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CC[NH+](C)CC3)ccc2s1 ZINC000045255180 563182521 /nfs/dbraw/zinc/18/25/21/563182521.db2.gz MKCCHIFQLCHEBR-UHFFFAOYSA-N 1 0 492.652 6.116 1 30 JKEFRO CC[NH+]1CCN(Cc2ccc3oc(-c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)cc3c2)CC1 ZINC000045259249 563183047 /nfs/dbraw/zinc/18/30/47/563183047.db2.gz GXRHJQDLOAPBIK-UHFFFAOYSA-N 1 0 490.611 6.037 1 30 JKEFRO CCO/N=C(/c1ccc(C[NH+]2CCC3(CC2)OCc2cc(F)ncc23)cc1)c1ccc(F)c(F)c1 ZINC000045259939 563183105 /nfs/dbraw/zinc/18/31/05/563183105.db2.gz CTNRLCXTSKIWEA-FSRJSHLRSA-N 1 0 481.518 5.309 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CC[NH+](C3CCCC3)CC2)c1 ZINC000045261246 563183273 /nfs/dbraw/zinc/18/32/73/563183273.db2.gz PCMKNGBJTSLXPM-UHFFFAOYSA-N 1 0 480.616 5.807 1 30 JKEFRO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4cccc(-c5nc6ccccc6[nH]5)c4)cc3)CC2)nc1 ZINC000045301603 563185908 /nfs/dbraw/zinc/18/59/08/563185908.db2.gz PIPONYAOPSGBQJ-UHFFFAOYSA-N 1 0 470.580 5.486 1 30 JKEFRO Cc1ccc(S(=O)(=O)OCCC[C@@H]2OC3(CC[NH+](Cc4ccccc4)CC3)c3ccccc32)cc1 ZINC000045319774 563187883 /nfs/dbraw/zinc/18/78/83/563187883.db2.gz YXBPEHPZLSDTFM-NDEPHWFRSA-N 1 0 491.653 5.743 1 30 JKEFRO Cc1ccc(S(=O)(=O)OCCC[C@H]2OC3(CC[NH+](Cc4ccccc4)CC3)c3ccccc32)cc1 ZINC000045319771 563187930 /nfs/dbraw/zinc/18/79/30/563187930.db2.gz YXBPEHPZLSDTFM-MUUNZHRXSA-N 1 0 491.653 5.743 1 30 JKEFRO C[C@@]1(CCc2ccccc2)N=C(Nc2ccc(Cl)cc2)NC(=[NH2+])[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000045321836 563188312 /nfs/dbraw/zinc/18/83/12/563188312.db2.gz QHAVMPAHAWFUEB-DHLKQENFSA-N 1 0 485.846 6.770 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)C1 ZINC000045334654 563189651 /nfs/dbraw/zinc/18/96/51/563189651.db2.gz HJUZMEANYYFXEX-OAQYLSRUSA-N 1 0 484.575 5.770 1 30 JKEFRO N#Cc1ccc2[nH]cc(CC[C@@H]3CCCC[N@H+]3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 ZINC000045338040 563190700 /nfs/dbraw/zinc/19/07/00/563190700.db2.gz AIFUFFXTSMKGKG-NRFANRHFSA-N 1 0 479.468 7.064 1 30 JKEFRO COC(=O)C[C@H]1c2ccccc2NC(=[NH+]CCCCCNC(=O)OC(C)(C)C)N1c1ccccc1 ZINC000045338841 563190869 /nfs/dbraw/zinc/19/08/69/563190869.db2.gz BCKICSSPDNUGHL-QHCPKHFHSA-N 1 0 480.609 5.274 1 30 JKEFRO C[N@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCn1ccnc1)C1CCCCC1 ZINC000045497361 563196051 /nfs/dbraw/zinc/19/60/51/563196051.db2.gz DIFPTFWNTBLXPM-UHFFFAOYSA-N 1 0 495.631 5.212 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000049054606 563200448 /nfs/dbraw/zinc/20/04/48/563200448.db2.gz CLENZPTUQALSKC-VOTSOKGWSA-N 1 0 463.585 5.614 1 30 JKEFRO N#Cc1cnc2ccc(/C=C/CC[NH+]3CCOCC3)cc2c1Nc1ccc(Cl)cc1Cl ZINC000049111246 563202263 /nfs/dbraw/zinc/20/22/63/563202263.db2.gz XGXAHJYFPLRPHZ-HNQUOIGGSA-N 1 0 453.373 5.892 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+]4CCOCC4)ccc32)c(Cl)cc1Cl ZINC000049115394 563202797 /nfs/dbraw/zinc/20/27/97/563202797.db2.gz SVAFKXHQTWXBPF-DUXPYHPUSA-N 1 0 483.399 5.901 1 30 JKEFRO COC(=O)C[C@H]1c2ccccc2[NH+]=C(Nc2ccccc2)N1CCCCCNC(=O)OC(C)(C)C ZINC000049745847 563203280 /nfs/dbraw/zinc/20/32/80/563203280.db2.gz BIOCZOLYBIUAMN-QHCPKHFHSA-N 1 0 480.609 5.401 1 30 JKEFRO CCCCCCCCCCc1cn(-c2ccc(C(=O)Nc3ccc4[nH]c(N)[nH+]c4c3)cc2)nn1 ZINC000049757412 563203284 /nfs/dbraw/zinc/20/32/84/563203284.db2.gz BIXLCEIAYIBGGP-UHFFFAOYSA-N 1 0 459.598 5.661 1 30 JKEFRO CCCCCCCCCCCCCC[C@H](c1cccc(OC(=O)N(C)C)c1)[N@H+](C)Cc1ccccc1 ZINC000049777117 563203567 /nfs/dbraw/zinc/20/35/67/563203567.db2.gz CXERAUPCOHRKQP-WJOKGBTCSA-N 1 0 494.764 9.011 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(C[NH+]2CCC(O)CC2)cn1 ZINC000049784937 563203720 /nfs/dbraw/zinc/20/37/20/563203720.db2.gz UYICUHDKBPIZCB-HWKANZROSA-N 1 0 464.573 5.009 1 30 JKEFRO CCCCCCC[N@H+](CC1CCCCC1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000049785391 563203760 /nfs/dbraw/zinc/20/37/60/563203760.db2.gz BEZMTHZKZJBCGZ-YEVFNJRWSA-N 1 0 498.840 8.071 1 30 JKEFRO CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049792566 563203906 /nfs/dbraw/zinc/20/39/06/563203906.db2.gz FLQSDEIPWQAKKS-GKFGNYHGSA-N 1 0 465.722 7.591 1 30 JKEFRO O=C(Cn1cc[n+](CC(=O)c2ccc(Cc3ccccc3)cc2)c1)c1ccc(Cc2ccccc2)cc1 ZINC000058575533 563207645 /nfs/dbraw/zinc/20/76/45/563207645.db2.gz LGURXKBMHPLRNY-UHFFFAOYSA-N 1 0 485.607 5.723 1 30 JKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@@H]([NH2+]CCOC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058581268 563207762 /nfs/dbraw/zinc/20/77/62/563207762.db2.gz GIFVVHWSYIAWJU-LLNHYQMGSA-N 1 0 499.824 7.241 1 30 JKEFRO CCCCCCCCCC(=O)Oc1c(OC)ccc2cc3[n+](cc21)CCc1cc2c(cc1-3)OCO2 ZINC000058581296 563207769 /nfs/dbraw/zinc/20/77/69/563207769.db2.gz SQBQXPSVPDBCKN-UHFFFAOYSA-N 1 0 476.593 6.134 1 30 JKEFRO C[C@H]([NH3+])C#Cc1cc2c(ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)s1 ZINC000059114931 563208808 /nfs/dbraw/zinc/20/88/08/563208808.db2.gz UMGYMAXDIGYRMA-AWEZNQCLSA-N 1 0 452.942 5.505 1 30 JKEFRO CC[C@H](C)[C@H]([NH2+]C)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C ZINC000100772954 571817246 /nfs/dbraw/zinc/81/72/46/571817246.db2.gz ARFZEJYVBXGWDN-XNXOUXRZSA-N 1 0 486.657 5.361 1 30 endogenous,in-man JKEFRO CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1CC(CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000084596282 717135753 /nfs/dbraw/zinc/13/57/53/717135753.db2.gz UDMKFFNSBAZNJY-HROWTIPJSA-N 1 0 499.807 9.195 1 30 JKEFRO C=CC[N+](CC)(CC)CCN(C)S(=O)(=O)CCCCCCCCCCCCCCCC ZINC000096932789 717141541 /nfs/dbraw/zinc/14/15/41/717141541.db2.gz FZDOVWDPOOEZNT-UHFFFAOYSA-N 1 0 459.805 6.772 1 30 JKEFRO C[N+]1(CCCOCc2ccccc2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505092 717145183 /nfs/dbraw/zinc/14/51/83/717145183.db2.gz BWVYXPYWNXXIEZ-FCTJLKJMSA-N 1 0 479.688 6.881 1 30 JKEFRO CCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000103043688 717146018 /nfs/dbraw/zinc/14/60/18/717146018.db2.gz BPPWTUNHJSPQPX-KRKINAOUSA-N 1 0 456.779 9.083 1 30 JKEFRO C[N+]1(CCOc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102960590 717146089 /nfs/dbraw/zinc/14/60/89/717146089.db2.gz MNRGZLGDDAUPJA-ZPYZPDSHSA-N 1 0 451.634 6.353 1 30 JKEFRO C[N+]1(CCOCc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102974152 717146234 /nfs/dbraw/zinc/14/62/34/717146234.db2.gz SLBVQHAXBVZJFE-YFMDTEDSSA-N 1 0 465.661 6.491 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N@@+]2(C)C=CN=C2)C1 ZINC000253639390 717166668 /nfs/dbraw/zinc/16/66/68/717166668.db2.gz FKGFORWRMLUHHT-FLBADVGZSA-N 1 0 463.771 8.019 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[N@@+]2(C)C=CN=C2)C1 ZINC000253639405 717166678 /nfs/dbraw/zinc/16/66/78/717166678.db2.gz FKGFORWRMLUHHT-QMOZSOIISA-N 1 0 463.771 8.019 1 30 JKEFRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253654961 717167162 /nfs/dbraw/zinc/16/71/62/717167162.db2.gz HPVPSGZUWGCHEV-OBJQTQNQSA-N 1 0 478.012 5.224 1 30 JKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@@]4(C)[C@H]3CC[C@]12C ZINC000253680578 717167502 /nfs/dbraw/zinc/16/75/02/717167502.db2.gz FCPHDLSQAXUPEJ-SWXYMPDUSA-N 1 0 486.805 7.646 1 30 JKEFRO CCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000253994458 717169384 /nfs/dbraw/zinc/16/93/84/717169384.db2.gz BPPWTUNHJSPQPX-UNWRIRMBSA-N 1 0 456.779 9.083 1 30 JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@@H]1C=C[C@@H]2C[C@@H](CNc3ccccc3)C[C@H]2C1 ZINC000085544829 291554369 /nfs/dbraw/zinc/55/43/69/291554369.db2.gz DVZONIULOLVFTB-UBGYOMGMSA-N 1 0 458.690 6.088 1 30 biogenic,in-vitro JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H]2C[C@@H](O)C=CO2)C1 ZINC000085544854 291554747 /nfs/dbraw/zinc/55/47/47/291554747.db2.gz GOVVAPGKZTZZHX-ASWNIFBLSA-N 1 0 481.721 5.788 1 30 biogenic,in-vitro JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@@H]([NH3+])C=O)[C@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@H]3[C@@H]2C1 ZINC000085544821 291554759 /nfs/dbraw/zinc/55/47/59/291554759.db2.gz GGWOUEMDZZJXHS-MOXAWPCSSA-N 1 0 491.716 5.420 1 30 biogenic,in-vitro JKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](C[NH2+]Cc4ccccc4)CC34CCCC4)s2)s1 ZINC000085592356 291556570 /nfs/dbraw/zinc/55/65/70/291556570.db2.gz IVOBWKDBNKZNOW-UKILVPOCSA-N 1 0 487.734 7.797 1 30 biogenic,in-vitro JKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@@H]3CC[C@@H]1Cc1ccccc1 ZINC000085543202 291569874 /nfs/dbraw/zinc/56/98/74/291569874.db2.gz NFSAVFNPHZAYAD-LNQOGMNWSA-N 1 0 469.669 5.671 1 30 biogenic,in-vitro JKEFRO CCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1cc2cc(O)ccc2c(CCC[NH3+])c1 ZINC000085630027 291575686 /nfs/dbraw/zinc/57/56/86/291575686.db2.gz BZOADMZJOOCXRW-ACMAXOTASA-N 1 0 475.629 6.183 1 30 biogenic,in-vitro JKEFRO COc1cc(CCC(=O)C=CCCc2cc(NC(=[NH2+])NC3CCCCC3)c(O)c(OC)c2)ccc1O ZINC000085597109 291588563 /nfs/dbraw/zinc/58/85/63/291588563.db2.gz CMARNNQGMMYOQN-YRNVUSSQSA-N 1 0 495.620 5.075 1 30 biogenic,in-vitro JKEFRO C[C@]12CCC[C@@H]3C[C@@]4(O1)[C@@H]1C[C@H](CC5(CCCC5)C1)Cc1ccc(O)cc1CC#C[C@H]4[C@H]([NH3+])[C@@H]32 ZINC000103574160 291599182 /nfs/dbraw/zinc/59/91/82/291599182.db2.gz VWJXZVBZSUAZPR-ZMDMPHEDSA-N 1 0 459.674 5.762 1 30 biogenic,in-vitro JKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CN[C@@H](C[NH2+]C)c4ccccc4)CC3)s2)s1 ZINC000085592357 560065811 /nfs/dbraw/zinc/06/58/11/560065811.db2.gz CXTOWLNDZOMVKY-JVPYDEADSA-N 1 0 476.711 6.387 1 30 biogenic,in-vitro JKEFRO C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2(CC[C@@H]1CC[C@H](CNc2ccccc2)C1)[C@@H]([NH3+])C=O ZINC000085544896 560070581 /nfs/dbraw/zinc/07/05/81/560070581.db2.gz MVOZQKFSJFXUCR-RQLLINMKSA-N 1 0 488.760 7.236 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34CC[C@H]5C[C@@H]6C[C@H]7CC[C@H](O)C[C@H]7[C@]6(CC3)[C@@]5(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550048 560071743 /nfs/dbraw/zinc/07/17/43/560071743.db2.gz GYROTCDWCFOQMH-AJRJWIOFSA-N 1 0 475.761 7.494 1 30 biogenic,in-vitro JKEFRO CC1=C2C[C@@]34C[N@H+]5C[C@]56CC[C@H](CCCO)[C@@H]6CC#CC[C@@]3(C)[C@]2(CC1)[C@H](C)CC41CCCC1 ZINC000085548085 560072165 /nfs/dbraw/zinc/07/21/65/560072165.db2.gz RIOJFLRCACMDKA-NIJNXHSWSA-N 1 0 461.734 6.730 1 30 biogenic,in-vitro JKEFRO CC1=C2C[C@]34[C@H]5CC[C@@H]6CCC[C@@]63C[C@@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1[C@@H](CCCO)CC[C@]12C[N@@H+]52 ZINC000085548101 560072186 /nfs/dbraw/zinc/07/21/86/560072186.db2.gz XFUMJOMRQDSXIN-HFKJYDBISA-N 1 0 487.772 7.119 1 30 biogenic,in-vitro JKEFRO CCCCCCCC[C@H](C=Cc1ccccc1)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510275 560073973 /nfs/dbraw/zinc/07/39/73/560073973.db2.gz XGSHQWYQKZOXMY-NRRAVMGISA-N 1 0 492.688 5.726 1 30 biogenic,in-vitro JKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2[C@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000000588831 562918062 /nfs/dbraw/zinc/91/80/62/562918062.db2.gz OWMOPGNTGWYVRD-HHHXNRCGSA-N 1 0 454.574 5.190 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(ccnc2-c2ccc(Br)cc2)c1 ZINC000001546454 562921010 /nfs/dbraw/zinc/92/10/10/562921010.db2.gz PPLTVWUUFGVURW-UHFFFAOYSA-N 1 0 453.424 6.721 1 30 in-vitro JKEFRO COCC[NH2+][C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000003951745 562930756 /nfs/dbraw/zinc/93/07/56/562930756.db2.gz SCTMGBDXYTYTJH-KAJMWERUSA-N 1 0 493.463 6.492 1 30 JKEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/OC[C@@H](C)[C@H](OCc1ccccc1)C(C)C)C2 ZINC000008035753 562938879 /nfs/dbraw/zinc/93/88/79/562938879.db2.gz AHMKJQLBLGSMCL-HHFHIJBBSA-N 1 0 479.709 6.225 1 30 JKEFRO C[N@@H+]1C[C@@H]2[C@@H](c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000008679904 562950759 /nfs/dbraw/zinc/95/07/59/562950759.db2.gz OTYJLDPIHBKPEC-MGDIVGHDSA-N 1 0 458.527 6.695 3 30 JKEFRO N#Cc1cccc(-c2cc(N(CCC[NH+]3CCCCCC3)Cc3ccc4c(c3)OCO4)on2)c1 ZINC000013437520 562962490 /nfs/dbraw/zinc/96/24/90/562962490.db2.gz YRLQVFCFBBQNNQ-UHFFFAOYSA-N 1 0 458.562 5.215 1 30 JKEFRO O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CC[NH2+]CC1 ZINC000013437269 562962513 /nfs/dbraw/zinc/96/25/13/562962513.db2.gz DORXFPYAVMERKG-UHFFFAOYSA-N 1 0 462.409 5.581 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2CC[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475809 562967014 /nfs/dbraw/zinc/96/70/14/562967014.db2.gz MRUIMWWIINYUKF-UHFFFAOYSA-N 1 0 456.565 5.839 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2c(C[NH+]3CCC(Cc4ccc(F)cc4)CC3)ccc3ccccc32)c1 ZINC000013475815 562967057 /nfs/dbraw/zinc/96/70/57/562967057.db2.gz GWUBGAVGGMEVNX-UHFFFAOYSA-N 1 0 492.598 6.949 1 30 JKEFRO COC(=O)c1ccc(C[NH+]2CCC(Cc3ccccc3)CC2)c(NC(=O)Nc2cccc(C#N)c2)c1 ZINC000013475819 562967159 /nfs/dbraw/zinc/96/71/59/562967159.db2.gz PEPOHGUSRKBTBH-UHFFFAOYSA-N 1 0 482.584 5.444 1 30 JKEFRO CC[NH+](CC)[C@H](C)/C=C/C(=O)Nc1cc2c(cc1OC)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492817 562970058 /nfs/dbraw/zinc/97/00/58/562970058.db2.gz OYSSIBSGJAMGFJ-OJXHRBAXSA-N 1 0 495.986 5.876 1 30 JKEFRO CC[NH+](CC)[C@@H](C)/C=C/C(=O)Nc1cc2c(cc1OC)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000013492816 562970088 /nfs/dbraw/zinc/97/00/88/562970088.db2.gz OYSSIBSGJAMGFJ-JCVNQNCUSA-N 1 0 495.986 5.876 1 30 JKEFRO CCCC[C@@]1(c2cccc(Oc3cc([C@](C)([NH3+])c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O ZINC000013523579 562971242 /nfs/dbraw/zinc/97/12/42/562971242.db2.gz WKHUKTIZMOPZJE-KYJUHHDHSA-N 1 0 499.659 5.377 1 30 JKEFRO C=CC[N@@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(NC)c1 ZINC000013524762 562971358 /nfs/dbraw/zinc/97/13/58/562971358.db2.gz YRFVHZDICLGQKI-UHFFFAOYSA-N 1 0 459.428 5.779 1 30 JKEFRO C=CC[N@@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(SC)c1 ZINC000013524769 562971374 /nfs/dbraw/zinc/97/13/74/562971374.db2.gz RAUPFKYTCWDUCM-UHFFFAOYSA-N 1 0 476.480 6.459 1 30 JKEFRO COc1c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc(C#Cc2ccccc2)c2ccccc21 ZINC000013553246 562973281 /nfs/dbraw/zinc/97/32/81/562973281.db2.gz DAUORZLLBDGUDH-AREMUKBSSA-N 1 0 460.577 5.253 1 30 JKEFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)Nc4ccc(Cl)cc4)CC3)cc12 ZINC000013553518 562973373 /nfs/dbraw/zinc/97/33/73/562973373.db2.gz HAHVYCSKDRVVKQ-HSZRJFAPSA-N 1 0 465.066 6.165 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[NH2+]CC(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556961 562973839 /nfs/dbraw/zinc/97/38/39/562973839.db2.gz UJGYCAYLHTVGFZ-HKBQPEDESA-N 1 0 466.625 5.936 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000013556924 562973841 /nfs/dbraw/zinc/97/38/41/562973841.db2.gz LTJIEICMUPPKGH-HKBQPEDESA-N 1 0 466.625 6.998 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[NH2+]C(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556959 562973882 /nfs/dbraw/zinc/97/38/82/562973882.db2.gz QZCMTQPGVJTJNF-SSEXGKCCSA-N 1 0 452.598 5.894 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[NH2+]Cc2cc3ccccc3c3ccccc23)C(C)C)cc1OC ZINC000013556971 562973893 /nfs/dbraw/zinc/97/38/93/562973893.db2.gz OOWWFWADLYZIJG-YTTGMZPUSA-N 1 0 476.620 6.611 1 30 JKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OC(=O)c2ccsc2)c1 ZINC000013589230 562977938 /nfs/dbraw/zinc/97/79/38/562977938.db2.gz FDMYJTMDGJVKKH-CSKARUKUSA-N 1 0 453.648 6.190 1 30 JKEFRO C=CCC(CC=C)(COc1cccc(C[N@H+](CC)C/C=C/C#CC(C)(C)C)c1)OCc1ccsc1 ZINC000013589234 562977949 /nfs/dbraw/zinc/97/79/49/562977949.db2.gz XQNKYYNURYUXIV-ZRDIBKRKSA-N 1 0 491.741 7.662 1 30 JKEFRO COc1ccc(/C=N/n2c(C)nc3c4ccccc4nc-3c2O)cc1C[N@@H+]1CCCC(C)(C)C1 ZINC000013638863 562980063 /nfs/dbraw/zinc/98/00/63/562980063.db2.gz YLNOVHWOLCXPEK-RWPZCVJISA-N 1 0 457.578 5.063 1 30 JKEFRO C=CCNc1cc(N2CCC([NH2+]CC(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)n1 ZINC000013650775 562981542 /nfs/dbraw/zinc/98/15/42/562981542.db2.gz XVWMVNQEZILQQG-UHFFFAOYSA-N 1 0 468.649 5.063 1 30 JKEFRO CC(C)[NH+](CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C ZINC000013682402 562984161 /nfs/dbraw/zinc/98/41/61/562984161.db2.gz UMWZSZYWDMVROC-UHFFFAOYSA-N 1 0 453.949 5.227 1 30 JKEFRO N#Cc1cccc([C@@]23C[C@@H]2[C@H](N(CC[NH+]2CCCC2)C(=O)Nc2ccc(F)c(Cl)c2)CC3)c1 ZINC000013685108 562984332 /nfs/dbraw/zinc/98/43/32/562984332.db2.gz WEANTTRJQXQJOS-YMVVMYQSSA-N 1 0 466.988 5.401 1 30 JKEFRO N#Cc1cccc(C2=C[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)c1 ZINC000013685093 562984343 /nfs/dbraw/zinc/98/43/43/562984343.db2.gz VTYHUUVATIQVFT-DEOSSOPVSA-N 1 0 469.416 6.041 1 30 JKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(Cc3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801998 562994228 /nfs/dbraw/zinc/99/42/28/562994228.db2.gz YJRWAJLQOWHEKR-PMERELPUSA-N 1 0 468.666 5.952 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(C(F)(F)F)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802047 562994282 /nfs/dbraw/zinc/99/42/82/562994282.db2.gz FFRJRCPNFUAZOW-UHFFFAOYSA-N 1 0 478.558 6.279 1 30 JKEFRO Cc1cc(C(=O)C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)ccc1Cl ZINC000013812804 562995824 /nfs/dbraw/zinc/99/58/24/562995824.db2.gz SWWZIOLAAJNULB-UHFFFAOYSA-N 1 0 486.488 7.254 1 30 JKEFRO CC[N@H+](C)CC#CCCC1([C@@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821774 562997782 /nfs/dbraw/zinc/99/77/82/562997782.db2.gz AOJGPKYBDZRNMK-RUZDIDTESA-N 1 0 490.159 6.342 1 30 JKEFRO C#Cc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000013834327 563000977 /nfs/dbraw/zinc/00/09/77/563000977.db2.gz CRLVKJCAHBZLJT-UHFFFAOYSA-N 1 0 481.617 6.351 1 30 JKEFRO COc1ccc(CC[N@H+](C)[C@@H]2CCC[C@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861387 563002456 /nfs/dbraw/zinc/00/24/56/563002456.db2.gz GGMRORCMNUZGCM-AJYOTADPSA-N 1 0 494.676 5.872 1 30 JKEFRO N#Cc1cnc(-c2ccc(C[NH+]3CCC(c4nc5cc(F)ccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1 ZINC000014957970 563008057 /nfs/dbraw/zinc/00/80/57/563008057.db2.gz LMOLFVPLNKPSKR-UHFFFAOYSA-N 1 0 487.582 6.682 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccc(F)cc3)c2)C[C@H]1C ZINC000022444785 563016836 /nfs/dbraw/zinc/01/68/36/563016836.db2.gz HDZFNUZTCRVTGO-UETOGOEVSA-N 1 0 487.619 5.478 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)C[C@H]1C ZINC000022444780 563016855 /nfs/dbraw/zinc/01/68/55/563016855.db2.gz LZXRQLIIMYJZDA-UETOGOEVSA-N 1 0 487.619 5.478 1 30 investigational JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C ZINC000022444790 563016914 /nfs/dbraw/zinc/01/69/14/563016914.db2.gz FBSHJXXGQSOOEU-RLPNJSHFSA-N 1 0 469.629 5.339 1 30 JKEFRO CC(C)[C@@](C#N)(CCC[NH+]1CCN(CCOc2cccc3ccccc32)CC1)c1ccccc1 ZINC000022927351 563017873 /nfs/dbraw/zinc/01/78/73/563017873.db2.gz PZINYZDRRNIWJO-PMERELPUSA-N 1 0 455.646 5.734 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)Cc3ccccc3)c2)C[C@H]1C ZINC000022928124 563018207 /nfs/dbraw/zinc/01/82/07/563018207.db2.gz APSQTBDUIGGKRT-FSGGQHMVSA-N 1 0 483.656 5.334 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CC)CCCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938775 563019162 /nfs/dbraw/zinc/01/91/62/563019162.db2.gz CYJXAMPRIJGYPS-UAABGXCFSA-N 1 0 477.693 5.627 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(C(C)C)C(C)C)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938772 563019195 /nfs/dbraw/zinc/01/91/95/563019195.db2.gz CYICNDXWTYTFMA-UAABGXCFSA-N 1 0 477.693 5.624 1 30 JKEFRO C=C(C)C[N@@H+]1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022939653 563019435 /nfs/dbraw/zinc/01/94/35/563019435.db2.gz RBFSGWDVCZCZKJ-AWVRMFGXSA-N 1 0 463.666 5.237 1 30 JKEFRO Cc1ccc(C[C@H](CCNC(NCCCc2c[nH]cn2)=[NH+]C2CCCCC2)c2ccccn2)cc1 ZINC000026176308 563023604 /nfs/dbraw/zinc/02/36/04/563023604.db2.gz YDOLMFMKLFDGQU-VWLOTQADSA-N 1 0 472.681 5.330 1 30 JKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000026503744 563029389 /nfs/dbraw/zinc/02/93/89/563029389.db2.gz MYRBHIHXGJTQNZ-DEOSSOPVSA-N 1 0 479.648 5.087 1 30 JKEFRO COc1ccc(CC[NH+]2CCC(=Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000026722196 563033896 /nfs/dbraw/zinc/03/38/96/563033896.db2.gz ZMTLNBBVFMZHTB-UHFFFAOYSA-N 1 0 456.565 5.643 1 30 JKEFRO Cc1cc(C)cc(C(=O)N2CC[C@H]([NH2+]Cc3ccnc4ccccc34)C[C@H]2Cc2ccc(C#N)cc2)c1 ZINC000026819888 563035578 /nfs/dbraw/zinc/03/55/78/563035578.db2.gz BFUFVSBGSHVEOT-URLMMPGGSA-N 1 0 488.635 5.729 1 30 JKEFRO CC(=O)NCc1cccc(-c2csc(NC(=[NH2+])NCCC(c3ccccc3)c3ccccc3)n2)c1 ZINC000026977760 563038540 /nfs/dbraw/zinc/03/85/40/563038540.db2.gz UXHLQQYLRMXFAT-UHFFFAOYSA-N 1 0 483.641 5.204 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083854 563039111 /nfs/dbraw/zinc/03/91/11/563039111.db2.gz ZEGKCQYWEHQXQE-YFJSACFQSA-N 1 0 492.834 5.670 1 30 JKEFRO C=CC[NH2+]CC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086851 563039332 /nfs/dbraw/zinc/03/93/32/563039332.db2.gz FJHQQAGIOIVSPG-JJYGLQDCSA-N 1 0 489.925 5.206 1 30 JKEFRO C=CC[NH2+]CC/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086857 563039364 /nfs/dbraw/zinc/03/93/64/563039364.db2.gz FJHQQAGIOIVSPG-COGPBVTASA-N 1 0 489.925 5.206 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2ccccc2C(F)(F)F)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091697 563039473 /nfs/dbraw/zinc/03/94/73/563039473.db2.gz UIJMMEMDLMIWJZ-PRTAWZAISA-N 1 0 491.941 5.382 1 30 JKEFRO C[C@@H](C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100934 563039945 /nfs/dbraw/zinc/03/99/45/563039945.db2.gz CCANBUNTBQGCPA-UPLVMDMLSA-N 1 0 491.941 5.380 1 30 JKEFRO CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc(SC)c2Br)c1 ZINC000027424490 563043870 /nfs/dbraw/zinc/04/38/70/563043870.db2.gz VJSCMXDRLPMYLS-UHFFFAOYSA-N 1 0 457.235 5.579 1 30 JKEFRO CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc(OC(F)(F)F)c2Br)c1 ZINC000027426371 563043950 /nfs/dbraw/zinc/04/39/50/563043950.db2.gz FQJAOUQVUZJSNU-UHFFFAOYSA-N 1 0 495.137 5.755 1 30 JKEFRO COc1ccc(CC[N@H+](C)[C@@H]2CCC[C@@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000027519563 563044772 /nfs/dbraw/zinc/04/47/72/563044772.db2.gz GGMRORCMNUZGCM-BSYIANFGSA-N 1 0 494.676 5.872 1 30 JKEFRO C[NH+](C)C1CCN(CCc2c(COc3ccc(C#N)cc3Br)sc3ccccc32)CC1 ZINC000027548385 563045849 /nfs/dbraw/zinc/04/58/49/563045849.db2.gz VMOCYNVTLKUVNT-UHFFFAOYSA-N 1 0 498.490 5.683 1 30 JKEFRO COc1ccc(C#Cc2ccc(SC)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704549 563049405 /nfs/dbraw/zinc/04/94/05/563049405.db2.gz HNGJUZFTYGXOBW-QFIPXVFZSA-N 1 0 489.681 5.940 1 30 JKEFRO COc1ccc(C#Cc2ccc(N(C)C)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704539 563049440 /nfs/dbraw/zinc/04/94/40/563049440.db2.gz LWWOECJXXADQAP-QHCPKHFHSA-N 1 0 486.656 5.284 1 30 JKEFRO COc1ccc(C#Cc2ccc(Cl)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027732089 563050779 /nfs/dbraw/zinc/05/07/79/563050779.db2.gz PKPPWCQAAVBIGY-NRFANRHFSA-N 1 0 478.032 5.871 1 30 JKEFRO C=C(C[NH+](C(C)C)C(C)C)[C@@H]1CCC(C)=C[C@@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027874320 563052479 /nfs/dbraw/zinc/05/24/79/563052479.db2.gz MTKVBNNMMJLKTR-NSOVKSMOSA-N 1 0 497.720 7.385 1 30 JKEFRO C#CC[N@@H+](C)CC(=C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027876131 563052656 /nfs/dbraw/zinc/05/26/56/563052656.db2.gz RCPKOGSRHPDUIV-IZZNHLLZSA-N 1 0 465.634 5.831 1 30 JKEFRO C=C1CC[C@H](OC(=O)NCC[NH+](C)C)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000027990764 563054002 /nfs/dbraw/zinc/05/40/02/563054002.db2.gz JIMNFLCTZUNTIP-SODMLILKSA-N 1 0 498.796 7.915 1 30 JKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028117317 563056647 /nfs/dbraw/zinc/05/66/47/563056647.db2.gz JVJBXOQXYSODCF-QFIPXVFZSA-N 1 0 481.427 6.389 1 30 JKEFRO C[NH+](C)CC[C@@H](CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028118093 563056658 /nfs/dbraw/zinc/05/66/58/563056658.db2.gz NQSBVOSOIXBYRP-QFIPXVFZSA-N 1 0 464.972 5.875 1 30 JKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H]([N@H+](Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131530 563057324 /nfs/dbraw/zinc/05/73/24/563057324.db2.gz LBUDISJZPKCKEP-LJQANCHMSA-N 1 0 492.516 7.069 1 30 JKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@H]([N@H+](Cc1ccc(Cl)cc1Cl)C(C)C)C2 ZINC000028131523 563057331 /nfs/dbraw/zinc/05/73/31/563057331.db2.gz LBUDISJZPKCKEP-IBGZPJMESA-N 1 0 492.516 7.069 1 30 JKEFRO CCNC(=O)c1ccc(C(c2cccc(C#N)c2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028385446 563063234 /nfs/dbraw/zinc/06/32/34/563063234.db2.gz MWISESQRCDFQRU-MKPDMIMOSA-N 1 0 451.570 5.530 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)C(C)C)cc1OC ZINC000028462309 563064739 /nfs/dbraw/zinc/06/47/39/563064739.db2.gz KNNLCSIKFQPSEX-LJAQVGFWSA-N 1 0 463.666 5.198 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC ZINC000028463927 563064893 /nfs/dbraw/zinc/06/48/93/563064893.db2.gz NOBFVYBDBLIHPP-XENSOHIFSA-N 1 0 475.677 5.669 1 30 JKEFRO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CC[N+](C)(C)CC2)c(F)c1 ZINC000028474906 563065894 /nfs/dbraw/zinc/06/58/94/563065894.db2.gz SUMAAPFMLYDCGH-GXDHUFHOSA-N 1 0 475.584 5.302 1 30 JKEFRO C[NH+]1CCC(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)CC1 ZINC000028639432 563072090 /nfs/dbraw/zinc/07/20/90/563072090.db2.gz PSKBKYZDYZDOOU-UHFFFAOYSA-N 1 0 479.649 6.024 1 30 JKEFRO N#Cc1cccc([C@@]23C[C@@H]2C[C@H](N(CC[NH2+]CCF)C(=O)Nc2cc(Cl)nc(Cl)c2)CC3)c1 ZINC000028650015 563073728 /nfs/dbraw/zinc/07/37/28/563073728.db2.gz PYMMJBIDAKHWTG-MFSJNOQSSA-N 1 0 490.410 5.163 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1ccc(F)c(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649927 563073763 /nfs/dbraw/zinc/07/37/63/563073763.db2.gz AKSIVAKZLBJZFF-ZLZBJJAKSA-N 1 0 494.630 6.300 1 30 JKEFRO N#Cc1ncc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650287 563073805 /nfs/dbraw/zinc/07/38/05/563073805.db2.gz JRLCWYOCLPIHDA-SFHVURJKSA-N 1 0 474.005 5.373 1 30 JKEFRO CCN(CCOc1cccc(C[N@H+](CC)C/C=C/C#CC(C)(C)C)c1)S(=O)(=O)c1cccs1 ZINC000028764258 563078566 /nfs/dbraw/zinc/07/85/66/563078566.db2.gz YTCFMFOUOBTSDI-CSKARUKUSA-N 1 0 488.719 5.265 1 30 JKEFRO NC(=[NH2+])NC(O)=Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1ccc(C(F)(F)F)cc1 ZINC000029040049 563091317 /nfs/dbraw/zinc/09/13/17/563091317.db2.gz AEKHBOVDIDFGLW-UHFFFAOYSA-N 1 0 492.501 5.220 1 30 JKEFRO CN1CC[NH+](Cc2ccccc2-c2cc3c(ncc(C#N)c3Nc3ccc4[nH]ccc4c3)s2)CC1 ZINC000029046443 563092419 /nfs/dbraw/zinc/09/24/19/563092419.db2.gz FJNYEBCXQFBYTD-UHFFFAOYSA-N 1 0 478.625 5.807 1 30 JKEFRO [NH2+]=C(NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2)NC1CCCCC1 ZINC000029129805 563096771 /nfs/dbraw/zinc/09/67/71/563096771.db2.gz YBCLWSRJAKSWNB-UHFFFAOYSA-N 1 0 458.650 5.387 1 30 JKEFRO CCC[NH+](CC#CCCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)CCC ZINC000029328178 563100474 /nfs/dbraw/zinc/10/04/74/563100474.db2.gz JVSAOORITCMICC-UHFFFAOYSA-N 1 0 481.771 6.785 1 30 JKEFRO CC[NH+](CC)CC#CCCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1 ZINC000029328183 563100500 /nfs/dbraw/zinc/10/05/00/563100500.db2.gz LJRVAQPGSKBHBP-UHFFFAOYSA-N 1 0 453.717 6.004 1 30 JKEFRO Cc1cc(CC#N)cc(-c2c(=O)[nH]c3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@H]2CCCC[NH2+]2)c1 ZINC000029411287 563103325 /nfs/dbraw/zinc/10/33/25/563103325.db2.gz LCWYQPRMSFCGRL-GOSISDBHSA-N 1 0 480.952 5.455 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[N@H+](C)Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000029411461 563103328 /nfs/dbraw/zinc/10/33/28/563103328.db2.gz BARLBUQOAJUJJU-MGBGTMOVSA-N 1 0 490.647 6.953 1 30 JKEFRO CC/C(=N\O)C1CC[NH+](CC[C@@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000029563865 563107271 /nfs/dbraw/zinc/10/72/71/563107271.db2.gz PZTWDJKSLNKKSA-CVRXZBCSSA-N 1 0 490.475 6.192 1 30 JKEFRO Cc1cc(F)ccc1[C@@H]1C[NH2+]CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000033972839 563111487 /nfs/dbraw/zinc/11/14/87/563111487.db2.gz MINXROHIKJGKPW-IBGZPJMESA-N 1 0 477.424 5.370 1 30 JKEFRO O=C1CC[C@@]2(Cc3ccccc3)Cc3cc(O)ccc3C2=C1c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000034633821 563114212 /nfs/dbraw/zinc/11/42/12/563114212.db2.gz GFKGHNYRKPBMSP-MGBGTMOVSA-N 1 0 493.647 6.316 1 30 JKEFRO C[NH+](C)CCOc1ccc(C2=C3c4ccc(O)cc4C[C@]3(Cc3ccccc3)CCC2=O)cc1 ZINC000034633828 563114226 /nfs/dbraw/zinc/11/42/26/563114226.db2.gz IAUSPZCQVJGJQM-SSEXGKCCSA-N 1 0 453.582 5.392 1 30 JKEFRO C[NH+](C)CCOc1ccc(C2=C3c4ccc(O)cc4C[C@@]3(Cc3ccccc3)CCC2=O)cc1 ZINC000034633829 563114254 /nfs/dbraw/zinc/11/42/54/563114254.db2.gz IAUSPZCQVJGJQM-PMERELPUSA-N 1 0 453.582 5.392 1 30 JKEFRO CCCCCCCCCCCCCCCCCCSC[C@H](C[N+](C)(C)CCCO)OC ZINC000034800297 563115240 /nfs/dbraw/zinc/11/52/40/563115240.db2.gz QIPNRQJRDVLZBJ-MHZLTWQESA-N 1 0 460.833 7.455 1 30 JKEFRO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)C(=O)c6ccc(C#N)cc6)CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000035850435 563120777 /nfs/dbraw/zinc/12/07/77/563120777.db2.gz BGHMFFCWINSZMO-YTLNYRDXSA-N 1 0 471.689 5.892 1 30 JKEFRO CC[NH+](CC)CCOc1ccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000036185065 563123888 /nfs/dbraw/zinc/12/38/88/563123888.db2.gz IQUAXGHQOLAFGK-QCKNELIISA-N 1 0 481.518 6.225 1 30 JKEFRO COC(=O)C1=C(C)N(CC2CC2)C(NCc2cccc(C(F)(F)F)c2)=[NH+][C@H]1c1ccccc1 ZINC000036379147 563127466 /nfs/dbraw/zinc/12/74/66/563127466.db2.gz DQOMSZWDRBKRND-QFIPXVFZSA-N 1 0 457.496 5.065 3 30 JKEFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCc2c[nH]c3ccccc23)=[NH+][C@H]1c1cccc(F)c1 ZINC000036381697 563127790 /nfs/dbraw/zinc/12/77/90/563127790.db2.gz SBUZUGFWAYAYQE-NDEPHWFRSA-N 1 0 496.586 5.499 3 30 JKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 ZINC000038157345 563132747 /nfs/dbraw/zinc/13/27/47/563132747.db2.gz CTHSXQPZCPLVQO-IZLXSDGUSA-N 1 0 482.795 7.835 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@@H]1OC[C@H](COCCCC[n+]2ccsc2)O1 ZINC000038157418 563132774 /nfs/dbraw/zinc/13/27/74/563132774.db2.gz DIMHYAQLAIEZKY-WUFINQPMSA-N 1 0 498.794 7.072 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157434 563132781 /nfs/dbraw/zinc/13/27/81/563132781.db2.gz YQSBUAWYSINAJX-VSGBNLITSA-N 1 0 494.806 8.168 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157448 563132784 /nfs/dbraw/zinc/13/27/84/563132784.db2.gz BCWRLEXSMMOTFY-IXCJQBJRSA-N 1 0 496.778 7.362 1 30 JKEFRO N#Cc1cccc(-c2ccc([C@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH2+]CC4)cc2)c1 ZINC000038157835 563132891 /nfs/dbraw/zinc/13/28/91/563132891.db2.gz FDLKOSUENWKSCR-MHZLTWQESA-N 1 0 490.504 6.319 1 30 JKEFRO N#Cc1ccc2[nH]c(C(c3ccc(-c4cccc(C#N)c4)cc3)=C3CC[NH+](CC4CC4)CC3)nc2c1 ZINC000038157860 563132946 /nfs/dbraw/zinc/13/29/46/563132946.db2.gz YVBICYBCKCZIJK-UHFFFAOYSA-N 1 0 469.592 6.281 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC(=O)N(Cc1cccc[n+]1CC)C(C)=O ZINC000038158911 563133021 /nfs/dbraw/zinc/13/30/21/563133021.db2.gz SKBRRNZKDRDLCS-UHFFFAOYSA-N 1 0 475.738 7.741 1 30 JKEFRO CCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1OCCCCCCC ZINC000038361357 563134029 /nfs/dbraw/zinc/13/40/29/563134029.db2.gz IWOIVDFPKTWPGX-UHFFFAOYSA-N 1 0 497.700 6.398 1 30 JKEFRO O/N=C/C1(c2ccccc2)C[C@H]2CC[C@@H](C1)[N@H+]2C(c1ccccc1Cl)c1ccccc1Cl ZINC000040395381 563139169 /nfs/dbraw/zinc/13/91/69/563139169.db2.gz DPBZECHCFPGDRS-OCXZUEBJSA-N 1 0 465.424 7.108 1 30 JKEFRO N#Cc1ccccc1COCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2 ZINC000040424104 563142622 /nfs/dbraw/zinc/14/26/22/563142622.db2.gz WBTDTFWGLBPIRB-UHFFFAOYSA-N 1 0 453.606 5.012 1 30 JKEFRO Cc1ccc(C[NH+](C)C)cc1-c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1 ZINC000040935095 563157644 /nfs/dbraw/zinc/15/76/44/563157644.db2.gz JJFJVIQFBDEVSN-UHFFFAOYSA-N 1 0 451.599 6.738 1 30 JKEFRO COc1cc(OC)c(N2CCC([NH+]3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1F ZINC000040938780 563158634 /nfs/dbraw/zinc/15/86/34/563158634.db2.gz ZPXQPTFGJZUERA-ZHACJKMWSA-N 1 0 452.570 5.194 1 30 JKEFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CC=C(C#Cc2ccccc2)CC1 ZINC000040940289 563158967 /nfs/dbraw/zinc/15/89/67/563158967.db2.gz YDCWHOYYMICCQD-MGBGTMOVSA-N 1 0 490.691 7.106 1 30 in-vitro JKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCOC[C@@H]2F)C1 ZINC000040951299 563159587 /nfs/dbraw/zinc/15/95/87/563159587.db2.gz YWPTTYPLPQAACL-HDAAZOAOSA-N 1 0 498.483 5.252 1 30 JKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@@H]2CCOC[C@H]2F)C1 ZINC000040951305 563159618 /nfs/dbraw/zinc/15/96/18/563159618.db2.gz YWPTTYPLPQAACL-XCJLJZCSSA-N 1 0 498.483 5.252 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCC[NH2+]5)sc43)cc2Cl)c1 ZINC000040952796 563160071 /nfs/dbraw/zinc/16/00/71/563160071.db2.gz FNYHTKUCTLSINN-SFHVURJKSA-N 1 0 478.980 5.910 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1ccc(OCCCN2CC[NH+](C)CC2)cc1 ZINC000040955128 563160698 /nfs/dbraw/zinc/16/06/98/563160698.db2.gz REVNTLJVVFYWNE-UHFFFAOYSA-N 1 0 480.616 5.170 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](COCCC[NH+](C)C)OC(C)=O ZINC000042967305 563163812 /nfs/dbraw/zinc/16/38/12/563163812.db2.gz LZBADXCRNOYFDG-MUUNZHRXSA-N 1 0 471.767 7.165 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](COCCC[NH+](C)C)OC(C)=O ZINC000042967303 563163825 /nfs/dbraw/zinc/16/38/25/563163825.db2.gz LZBADXCRNOYFDG-NDEPHWFRSA-N 1 0 471.767 7.165 1 30 JKEFRO C[C@@H](O[C@H]1CN2C(=O)[C@@H]([NH3+])C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043168857 563168054 /nfs/dbraw/zinc/16/80/54/563168054.db2.gz AAMSRIRJJDBNAA-FXVNIEKYSA-N 1 0 490.419 5.035 1 30 JKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)[C@H](C)CCCC ZINC000043242483 563169013 /nfs/dbraw/zinc/16/90/13/563169013.db2.gz SOZRGEZAJBRNEN-JWQCQUIFSA-N 1 0 456.732 6.675 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)CC[N+](C)(C)CCOCn1cc(C)c(=O)[nH]c1=O ZINC000043356543 563169586 /nfs/dbraw/zinc/16/95/86/563169586.db2.gz BHPVCHDXXAPJLY-UHFFFAOYSA-O 1 0 494.741 5.336 1 30 JKEFRO CCCCCCCCCCCCC[C@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000043366016 563169637 /nfs/dbraw/zinc/16/96/37/563169637.db2.gz JAXLMVAWFOXCLE-RSXGOPAZSA-N 1 0 468.724 6.582 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043366035 563169648 /nfs/dbraw/zinc/16/96/48/563169648.db2.gz ANXWNDVKXKVIJB-KAYWLYCHSA-N 1 0 480.779 7.636 1 30 JKEFRO CCCCCCCCCC(=O)Oc1ccc2nc3c4c(ccc3[N+](=O)[O-])n(CC[NH+](C)C)[nH]c4c2c1 ZINC000043393860 563169726 /nfs/dbraw/zinc/16/97/26/563169726.db2.gz QZGWBYKTVXJCIQ-UHFFFAOYSA-N 1 0 493.608 6.187 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CC(=O)NCCc2cccc[n+]2C)cc1 ZINC000043411630 563169794 /nfs/dbraw/zinc/16/97/94/563169794.db2.gz XOFQVIRTTQFBOO-UHFFFAOYSA-O 1 0 467.718 6.492 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CC(=O)NCc2cccc[n+]2C)cc1 ZINC000043411885 563169881 /nfs/dbraw/zinc/16/98/81/563169881.db2.gz JPQVQRHPVXZITM-UHFFFAOYSA-O 1 0 453.691 6.450 1 30 JKEFRO CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CCC[NH+]2CCCCC2)c(OC)c1 ZINC000043443394 563170031 /nfs/dbraw/zinc/17/00/31/563170031.db2.gz HWXRIBQQGHNFJG-XMMPIXPASA-N 1 0 462.675 5.068 1 30 JKEFRO I/C=C/CCC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1 ZINC000043442944 563170051 /nfs/dbraw/zinc/17/00/51/563170051.db2.gz UESZLMADVWHVNZ-YBFXNURJSA-N 1 0 475.459 8.731 1 30 JKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)NCCCOCCCCOCCC[NH3+] ZINC000043552706 563170381 /nfs/dbraw/zinc/17/03/81/563170381.db2.gz ODVSHYHILDWTAK-UHFFFAOYSA-N 1 0 492.811 5.939 1 30 JKEFRO CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)[NH3+] ZINC000043574701 563170590 /nfs/dbraw/zinc/17/05/90/563170590.db2.gz SKGLXMIAUFVHTH-JKUONKRSSA-N 1 0 483.737 6.466 1 30 JKEFRO CCCCCCCCCCCOc1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1 ZINC000043628345 563170836 /nfs/dbraw/zinc/17/08/36/563170836.db2.gz IWYGLPPCDRGMGF-UHFFFAOYSA-N 1 0 469.653 7.121 1 30 JKEFRO CCCCCCC[C@@H]1CCc2cccc3c(CC[NH+]4CCN(c5cc(C)ccn5)CC4)c(C)n1c32 ZINC000043946861 563171425 /nfs/dbraw/zinc/17/14/25/563171425.db2.gz FPIUMCLGIRRCOE-HHHXNRCGSA-N 1 0 472.721 6.866 1 30 JKEFRO CCCCCCCCCCCCOc1c(OC)cc(N[C@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000044280231 563172116 /nfs/dbraw/zinc/17/21/16/563172116.db2.gz UQXZCPDVBYJYQP-HSZRJFAPSA-N 1 0 457.703 7.391 1 30 JKEFRO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4ccc(-c5nc6ccccc6[nH]5)cc4)c3)CC2)nc1 ZINC000045196312 563177819 /nfs/dbraw/zinc/17/78/19/563177819.db2.gz WBQXRICSNKSLQB-UHFFFAOYSA-N 1 0 470.580 5.486 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)Nc3ccnc4ccccc43)CC1)C2 ZINC000045202584 563178845 /nfs/dbraw/zinc/17/88/45/563178845.db2.gz UTABQTNXXKDGMG-UHFFFAOYSA-N 1 0 453.590 5.235 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 ZINC000045211158 563179580 /nfs/dbraw/zinc/17/95/80/563179580.db2.gz XIWNMJBMNLHULS-NRFANRHFSA-N 1 0 484.575 5.770 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#CC[NH2+]C5CCC5)cc43)cc2Cl)c1 ZINC000045228109 563180298 /nfs/dbraw/zinc/18/02/98/563180298.db2.gz XBLHOXVQNKEROU-UHFFFAOYSA-N 1 0 493.007 6.300 1 30 JKEFRO Cc1c[nH]c2cc(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc12 ZINC000045231125 563181357 /nfs/dbraw/zinc/18/13/57/563181357.db2.gz AOBUWKZFUUZSHA-IZZDOVSWSA-N 1 0 480.656 5.527 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(OCCN2CC[NH+](C)CC2)cc1 ZINC000045258531 563182947 /nfs/dbraw/zinc/18/29/47/563182947.db2.gz JVSULVHQOCWQHQ-ZZXKWVIFSA-N 1 0 492.627 5.283 1 30 JKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(C)cc3)[NH2+][C@@H](c3ccc(C)cc3)[C@@H]2C)n1 ZINC000045262014 563183365 /nfs/dbraw/zinc/18/33/65/563183365.db2.gz NANRMOWBBQSVHP-VIIIDLOCSA-N 1 0 476.646 5.745 1 30 JKEFRO COc1ccc(/C=N/OC[C@@H](C[NH+]2CCCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045298943 563185304 /nfs/dbraw/zinc/18/53/04/563185304.db2.gz IVZPMNSHGZWKFR-LBYSXPAKSA-N 1 0 480.605 5.079 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1OCC[NH+]1CCCC1 ZINC000045321300 563188060 /nfs/dbraw/zinc/18/80/60/563188060.db2.gz DDVKURVSLBGSOS-CMDGGOBGSA-N 1 0 463.585 6.132 1 30 JKEFRO CC[N+]1=C(N=c2sc3ccccc3n2C)SC(=CC=C2Sc3ccccc3N2C)C1=O ZINC000045321464 563188261 /nfs/dbraw/zinc/18/82/61/563188261.db2.gz FPSODENQNHIXTC-AXPXABNXSA-N 1 0 465.649 5.276 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCN(c2ccccc2)CC1 ZINC000045375352 563194202 /nfs/dbraw/zinc/19/42/02/563194202.db2.gz BDJSJCPWFZBQRA-FNORWQNLSA-N 1 0 462.601 5.712 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCC([NH+](C)C)CC2)cc1 ZINC000049052097 563200131 /nfs/dbraw/zinc/20/01/31/563200131.db2.gz XEHZTUCPROUDNJ-CMDGGOBGSA-N 1 0 490.655 6.183 1 30 JKEFRO N#Cc1cnc2cc(/C=C/CC[NH+]3CCOCC3)ccc2c1Nc1ccc(Cl)cc1Cl ZINC000049054301 563200385 /nfs/dbraw/zinc/20/03/85/563200385.db2.gz ZBLVBVCAWDAQOR-HNQUOIGGSA-N 1 0 453.373 5.892 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CC[NH+](C)CC2)c1 ZINC000049089374 563201897 /nfs/dbraw/zinc/20/18/97/563201897.db2.gz JMBOYLIMLIXSDW-VOTSOKGWSA-N 1 0 462.601 5.404 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CC[NH+](C)CC2)cc1 ZINC000049089396 563201920 /nfs/dbraw/zinc/20/19/20/563201920.db2.gz UJYYVUFESIJSEY-BQYQJAHWSA-N 1 0 462.601 5.404 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCC([NH+](C)C)CC2)n1 ZINC000049090081 563202082 /nfs/dbraw/zinc/20/20/82/563202082.db2.gz ICQQDVZUHPTFPS-BQYQJAHWSA-N 1 0 491.643 5.578 1 30 JKEFRO O=C(/C=C/c1ccc(C[N@@H+]2CCC[C@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)cc1)NO ZINC000049112449 563202463 /nfs/dbraw/zinc/20/24/63/563202463.db2.gz OSLCXRHTDASFII-JOPBRCQMSA-N 1 0 451.570 5.733 1 30 JKEFRO O=C(/C=C/c1ccc(C[N@@H+]2CCC[C@@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)cc1)NO ZINC000049112448 563202475 /nfs/dbraw/zinc/20/24/75/563202475.db2.gz OSLCXRHTDASFII-GQRCBVMOSA-N 1 0 451.570 5.733 1 30 JKEFRO CCCCCCCCCCC[NH2+][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O ZINC000049881720 563204618 /nfs/dbraw/zinc/20/46/18/563204618.db2.gz WXTMTBMFQMEBSH-WQXPEFPKSA-N 1 0 461.775 6.850 1 30 JKEFRO COc1c(C#N)cc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(Nc2cc[nH+]cc2)c2ccccc12 ZINC000058538115 563207001 /nfs/dbraw/zinc/20/70/01/563207001.db2.gz LZIAGZLGKVTFMX-UHFFFAOYSA-N 1 0 478.552 5.978 1 30 JKEFRO O=C(Nc1cccc(Cl)c1)O/N=C(/[C@H](C[NH+]1CCOCC1)C1CCCCC1)C1CCCCC1 ZINC000058631222 563208512 /nfs/dbraw/zinc/20/85/12/563208512.db2.gz KEUIDDLEADHUGQ-YVAKIUAWSA-N 1 0 476.061 6.354 1 30 JKEFRO CC[C@H]1C[N@@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1cc(C#N)nc2ccc(OC)cc21 ZINC000059686670 563209144 /nfs/dbraw/zinc/20/91/44/563209144.db2.gz RFBHOAIOQDBIPO-VNGIZZMUSA-N 1 0 455.558 5.134 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2cc3c(Cl)cccc3cc21 ZINC000059796700 563209224 /nfs/dbraw/zinc/20/92/24/563209224.db2.gz WTAIRBBYMMABSC-PMERELPUSA-N 1 0 468.125 8.923 1 30 JKEFRO COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@@H]2C(C)=CC(C)(C)[NH2+][C@@H]2C=C1 ZINC000028823354 581100665 /nfs/dbraw/zinc/10/06/65/581100665.db2.gz RHOQTWMGMQTAML-NMNXYMSPSA-N 1 0 474.532 5.418 1 30 JKEFRO C/C(=N\OC(=O)C1CC[N+](C)(C)CC1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084690863 717135689 /nfs/dbraw/zinc/13/56/89/717135689.db2.gz FYEMBTCTEMCQBB-WAZLZMGPSA-N 1 0 469.690 5.540 1 30 JKEFRO C=CC[N+]1(C)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1 ZINC000072121419 717133617 /nfs/dbraw/zinc/13/36/17/717133617.db2.gz ORYVBNISULUKER-UHFFFAOYSA-N 1 0 463.815 8.283 1 30 JKEFRO C=CC[N+]1(CC)CCN(C(=O)CCCCCCCCCCCCCCCCCCCCC)CC1 ZINC000072104855 717133622 /nfs/dbraw/zinc/13/36/22/717133622.db2.gz GZCKXDCMNQORGC-UHFFFAOYSA-N 1 0 477.842 8.673 1 30 JKEFRO CCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084740107 717136450 /nfs/dbraw/zinc/13/64/50/717136450.db2.gz YJRMIQLQNKXDPS-UHFFFAOYSA-N 1 0 468.614 5.425 1 30 JKEFRO CCCCCCCC[N+](C)(C)CCCCOc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000095560846 717138813 /nfs/dbraw/zinc/13/88/13/717138813.db2.gz MIYPMLQTNNTBLW-UHFFFAOYSA-O 1 0 482.641 5.778 1 30 JKEFRO C[N+]1(CCCOc2ccccc2)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102965905 717146195 /nfs/dbraw/zinc/14/61/95/717146195.db2.gz FOIRSSXIKYOGBB-QSAWFIJKSA-N 1 0 465.661 6.743 1 30 JKEFRO C[N+]1(CCCOc2ccccc2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102965903 717146227 /nfs/dbraw/zinc/14/62/27/717146227.db2.gz FOIRSSXIKYOGBB-WHVWXIHASA-N 1 0 465.661 6.743 1 30 JKEFRO C=C[C@@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000169352734 717156226 /nfs/dbraw/zinc/15/62/26/717156226.db2.gz HPVPSGZUWGCHEV-YWRUNAFVSA-N 1 0 478.012 5.224 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[N@+]2(C)C=CN=C2)C1 ZINC000253639395 717166698 /nfs/dbraw/zinc/16/66/98/717166698.db2.gz FKGFORWRMLUHHT-GSBZAIBZSA-N 1 0 463.771 8.019 1 30 JKEFRO C=C1[C@H]2C[C@H](C3CCCC3)C[C@H]2[C@H]2[C@@H](CC13CCCC3)[C@@]2([C@@H]([NH3+])C=O)[C@H]1CCC[C@H]([C@H](O)CCO)C1 ZINC000085544870 291555602 /nfs/dbraw/zinc/55/56/02/291555602.db2.gz HCQPCIQATRXHJC-WLINFXEGSA-N 1 0 497.764 5.648 1 30 biogenic,in-vitro JKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4(CNC(=[NH2+])NC)CC[C@@H]5CCC[C@]53C4)s2)s1 ZINC000085592344 291556569 /nfs/dbraw/zinc/55/65/69/291556569.db2.gz IXNWLACHTWOAPD-BZXCDOEESA-N 1 0 479.715 6.141 1 30 biogenic,in-vitro JKEFRO CCCCCC/C=C\CCC[C@H](C[NH2+]C)[C@H](CC[NH3+])[C@H](CCc1ccccc1)[C@H](C(=O)[O-])[C@H](C)O ZINC000085505786 291576974 /nfs/dbraw/zinc/57/69/74/291576974.db2.gz CVZXEMODYNDHFP-GMINMGGZSA-N 1 0 488.757 5.815 1 30 biogenic,in-vitro JKEFRO CCCCCCCC[C@H](CCCCC)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510378 291579506 /nfs/dbraw/zinc/57/95/06/291579506.db2.gz VNPRTYAJKPJVTF-VXWKHEBCSA-N 1 0 460.687 5.593 1 30 biogenic,in-vitro JKEFRO CCCCCCCC[C@H](CCC(C)C)CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+] ZINC000085510373 291579519 /nfs/dbraw/zinc/57/95/19/291579519.db2.gz MBHLCWHJMAWVOF-JZNXCTRYSA-N 1 0 460.687 5.449 1 30 biogenic,in-vitro JKEFRO CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1cc(C[NH2+]CC)c(O)c(OC)c1 ZINC000085597112 291580674 /nfs/dbraw/zinc/58/06/74/291580674.db2.gz CGFABFMSKMSXOE-QYFOZDBKSA-N 1 0 483.649 5.722 1 30 biogenic,in-vitro JKEFRO C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(CCc2ccccc2)c(O)c(OC)c1 ZINC000085630723 291585016 /nfs/dbraw/zinc/58/50/16/291585016.db2.gz ZTWVGHOUPDZWGT-XEPMYJLFSA-N 1 0 465.634 5.534 1 30 biogenic,in-vitro JKEFRO C[C@]1(C2CCCCC2)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@@H]3C1 ZINC000085543152 560071120 /nfs/dbraw/zinc/07/11/20/560071120.db2.gz UYLJHAKWGSNVDP-LTBZOKLZSA-N 1 0 491.716 5.515 1 30 biogenic,in-vitro JKEFRO C[NH+](C)C1CCN(CCc2c(COc3ccc(Br)cc3C#N)sc3ccccc32)CC1 ZINC000000582239 562917998 /nfs/dbraw/zinc/91/79/98/562917998.db2.gz SFJJSIWDHZUMHD-UHFFFAOYSA-N 1 0 498.490 5.683 1 30 JKEFRO C[NH+](C)CCN(C(=O)Nc1ccc(C(F)(F)F)c(F)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000000595363 562918274 /nfs/dbraw/zinc/91/82/74/562918274.db2.gz VKXZYKTWMWDCGS-UHFFFAOYSA-N 1 0 470.470 5.983 1 30 JKEFRO CCN1c2cc(Cl)ccc2S/C1=C\C#C/C(C)=C\c1sc2ccc(Cl)cc2[n+]1CC ZINC000001649953 562922345 /nfs/dbraw/zinc/92/23/45/562922345.db2.gz OXXOTLCWNYNVQB-UHFFFAOYSA-N 1 0 472.486 7.396 1 30 JKEFRO CC(C)[NH+](CCCOc1ccc(NC(=Nc2ccc(Cl)cc2)c2ccccc2)cc1)C(C)C ZINC000001853236 562923428 /nfs/dbraw/zinc/92/34/28/562923428.db2.gz LUQFRTBYORLDID-UHFFFAOYSA-N 1 0 464.053 7.418 1 30 JKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(F)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000003981168 562931445 /nfs/dbraw/zinc/93/14/45/562931445.db2.gz SYTQCBZULZYSSV-MUUNZHRXSA-N 1 0 472.629 6.005 1 30 JKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000003981160 562931464 /nfs/dbraw/zinc/93/14/64/562931464.db2.gz QULYQCVOPXIDGN-MUUNZHRXSA-N 1 0 489.084 6.519 1 30 JKEFRO O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CC[NH2+]CC1 ZINC000013437274 562962477 /nfs/dbraw/zinc/96/24/77/562962477.db2.gz WCRJVNAJGCBJAA-UHFFFAOYSA-N 1 0 476.436 5.577 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2cc3c(cc2C[NH+]2CCC(Cc4ccccc4)CC2)OCO3)c1 ZINC000013475830 562967142 /nfs/dbraw/zinc/96/71/42/562967142.db2.gz SUPPNJZTOAKITB-UHFFFAOYSA-N 1 0 468.557 5.386 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)scc2-c1ccc(Br)cc1 ZINC000013524789 562971339 /nfs/dbraw/zinc/97/13/39/562971339.db2.gz OMZFKOWJQSKUII-UHFFFAOYSA-N 1 0 458.465 7.388 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)ncnc2-c1ccc(Br)cc1 ZINC000013524805 562971341 /nfs/dbraw/zinc/97/13/41/562971341.db2.gz SVNAOGHCONJECC-UHFFFAOYSA-N 1 0 454.412 6.116 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)OCC=C2c1ccc(Br)cc1 ZINC000013524801 562971377 /nfs/dbraw/zinc/97/13/77/562971377.db2.gz OSBMAYYJTXWHLW-UHFFFAOYSA-N 1 0 456.424 6.330 1 30 JKEFRO COc1cc2c(cc1OCC1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000013554018 562973585 /nfs/dbraw/zinc/97/35/85/562973585.db2.gz ONVKFNZGEFTWQD-UHFFFAOYSA-N 1 0 471.388 5.886 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[NH2+]Cc2cc3ccccc3c3ccccc23)C(C)C)cc1OC ZINC000013556972 562973886 /nfs/dbraw/zinc/97/38/86/562973886.db2.gz OOWWFWADLYZIJG-JGCGQSQUSA-N 1 0 476.620 6.611 1 30 JKEFRO CCC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(C)(C)OCc2ccsc2)c1 ZINC000013589232 562977976 /nfs/dbraw/zinc/97/79/76/562977976.db2.gz OPZKRQSZOJOIEW-CSKARUKUSA-N 1 0 453.692 6.940 1 30 JKEFRO C[NH+](C)Cc1ccc(CSCCNc2cc(Nc3ccccc3C#N)c([N+](=O)[O-])cc2[N+](=O)[O-])o1 ZINC000013726526 562984991 /nfs/dbraw/zinc/98/49/91/562984991.db2.gz MVJGXHDGHVCSQW-UHFFFAOYSA-N 1 0 496.549 5.118 1 30 JKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801983 562994231 /nfs/dbraw/zinc/99/42/31/562994231.db2.gz HTHXBKNIPFOYKZ-NDEPHWFRSA-N 1 0 454.639 5.866 1 30 JKEFRO N#C[C@@](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)N1CCCCC1 ZINC000013802220 562994315 /nfs/dbraw/zinc/99/43/15/562994315.db2.gz CUIGXBUECCRLGR-SANMLTNESA-N 1 0 452.042 5.309 1 30 JKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Oc2ccccc2)c1 ZINC000013802124 562994327 /nfs/dbraw/zinc/99/43/27/562994327.db2.gz XJRCFXANLVDQID-HSZRJFAPSA-N 1 0 461.005 6.503 1 30 JKEFRO C=CCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O ZINC000013806858 562995211 /nfs/dbraw/zinc/99/52/11/562995211.db2.gz CAHRJFAYDOYKDX-FQEVSTJZSA-N 1 0 470.444 5.178 1 30 JKEFRO CC[N@H+](C)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 ZINC000013821765 562997723 /nfs/dbraw/zinc/99/77/23/562997723.db2.gz PQTJFZBKBMLXRS-UHFFFAOYSA-N 1 0 455.714 5.689 1 30 JKEFRO CC[N@H+](CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)C(C)C ZINC000013821759 562997746 /nfs/dbraw/zinc/99/77/46/562997746.db2.gz SZPJCIMVCIVVOT-UHFFFAOYSA-N 1 0 467.700 6.109 1 30 JKEFRO COc1ccc(CC[NH2+][C@@H]2CCC[C@@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861388 563002482 /nfs/dbraw/zinc/00/24/82/563002482.db2.gz DUNPNGZZOYBONZ-AAEPNQCFSA-N 1 0 480.649 5.529 1 30 JKEFRO CCC[NH+](CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCC ZINC000013863656 563003476 /nfs/dbraw/zinc/00/34/76/563003476.db2.gz HYIYITLSLFGRPG-UHFFFAOYSA-N 1 0 480.410 5.200 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014236273 563005642 /nfs/dbraw/zinc/00/56/42/563005642.db2.gz LACZEPCUUVSVFB-FQLXRVMXSA-N 1 0 480.823 8.642 1 30 JKEFRO CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(OCC[NH3+])c(OC)c1 ZINC000014232998 563005661 /nfs/dbraw/zinc/00/56/61/563005661.db2.gz BTKHXNIRAYKGMN-KHPPLWFESA-N 1 0 460.703 6.686 1 30 investigational JKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CCC)c3ccccc3)c2)C[C@H]1C ZINC000022444800 563016930 /nfs/dbraw/zinc/01/69/30/563016930.db2.gz CQDPJHWJALGXFF-UALAUUDGSA-N 1 0 497.683 6.119 1 30 JKEFRO C=CC[N@@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(CC)c3ccccc3)c2)C[C@H]1C ZINC000022444795 563016945 /nfs/dbraw/zinc/01/69/45/563016945.db2.gz NISGUHIGOSUSTL-FSGGQHMVSA-N 1 0 483.656 5.729 1 30 JKEFRO CC(C)[C@](C#N)(CCC[NH+]1CCN(CCOc2cccc3ccccc32)CC1)c1ccccc1 ZINC000022927346 563017830 /nfs/dbraw/zinc/01/78/30/563017830.db2.gz PZINYZDRRNIWJO-SSEXGKCCSA-N 1 0 455.646 5.734 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938787 563019380 /nfs/dbraw/zinc/01/93/80/563019380.db2.gz HWJXNJUIVILBAP-UAABGXCFSA-N 1 0 475.677 5.381 1 30 JKEFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2c(C#N)cccc2C1 ZINC000026150697 563022448 /nfs/dbraw/zinc/02/24/48/563022448.db2.gz ZQAMNGCYKZHATK-LJAQVGFWSA-N 1 0 465.641 6.005 1 30 JKEFRO COc1ccc(S(=O)(=O)c2ccc([C@H](C#N)C3CC[NH+](C4CCCCC4)CC3)cc2)cc1 ZINC000026268008 563024965 /nfs/dbraw/zinc/02/49/65/563024965.db2.gz QDDPQJCCXUPHKY-SANMLTNESA-N 1 0 452.620 5.180 1 30 JKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(CO)cc(C3(C(F)(F)F)N=N3)c2)c1 ZINC000026279059 563025268 /nfs/dbraw/zinc/02/52/68/563025268.db2.gz YIDZKRBDDKXJRD-SOFGYWHQSA-N 1 0 499.577 6.366 1 30 JKEFRO CSCCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091795 563039511 /nfs/dbraw/zinc/03/95/11/563039511.db2.gz JONJLNYORGMBGE-LRNUDVLQSA-N 1 0 495.859 6.471 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027092278 563039625 /nfs/dbraw/zinc/03/96/25/563039625.db2.gz HAXUIQUBHUXTBM-GQIVLKDASA-N 1 0 492.834 5.670 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2c(Cl)cccc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096709 563039732 /nfs/dbraw/zinc/03/97/32/563039732.db2.gz FIMZRFMXNHVXBC-YESFSUCFSA-N 1 0 492.834 5.670 1 30 JKEFRO CC[NH+](CC)CCN=C1C[C@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027100706 563039931 /nfs/dbraw/zinc/03/99/31/563039931.db2.gz FSQFFEDJRBNIJT-BJSIEGMLSA-N 1 0 490.862 6.349 1 30 JKEFRO C[C@H](C/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100937 563039953 /nfs/dbraw/zinc/03/99/53/563039953.db2.gz CCANBUNTBQGCPA-GNAPRJPRSA-N 1 0 491.941 5.380 1 30 JKEFRO COc1ccc(CC[NH2+][C@@H]2CCC[C@H]([C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000027519630 563044767 /nfs/dbraw/zinc/04/47/67/563044767.db2.gz DUNPNGZZOYBONZ-IQANXLHVSA-N 1 0 480.649 5.529 1 30 JKEFRO N#CC1(c2ccccc2)CC[NH+](CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000027526006 563045538 /nfs/dbraw/zinc/04/55/38/563045538.db2.gz KCECPPFBLRMDPT-PMERELPUSA-N 1 0 463.650 6.440 1 30 JKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OCc1ccccc1 ZINC000027526148 563045574 /nfs/dbraw/zinc/04/55/74/563045574.db2.gz ADQMDQVZOSPWJP-XMMPIXPASA-N 1 0 475.032 6.290 1 30 JKEFRO CCCC[NH+](CCCC)CCCNC(=O)CCCCC1=C(C)C(=O)c2cccc(O)c2C1=O ZINC000027716597 563050153 /nfs/dbraw/zinc/05/01/53/563050153.db2.gz PABOXSDDWFGULW-UHFFFAOYSA-N 1 0 456.627 5.057 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@@H](C)[N@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027720725 563050278 /nfs/dbraw/zinc/05/02/78/563050278.db2.gz ZCDSVDDFPUIQIR-HSZRJFAPSA-N 1 0 457.614 5.608 1 30 JKEFRO CC(C)[NH2+]CC[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028112512 563056491 /nfs/dbraw/zinc/05/64/91/563056491.db2.gz DNLHZFKGAAHGFI-HSZRJFAPSA-N 1 0 495.454 6.825 1 30 JKEFRO C=CC[N@@H+](CCC)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F ZINC000028330482 563059534 /nfs/dbraw/zinc/05/95/34/563059534.db2.gz VOENYQMXRKRHHL-UHFFFAOYSA-N 1 0 458.764 7.264 1 30 JKEFRO COc1cccc(NC(=S)NCCC[NH2+]Cc2cc(Br)cc(Br)c2)c1 ZINC000028385149 563063165 /nfs/dbraw/zinc/06/31/65/563063165.db2.gz DLJVVAZFPODEGX-UHFFFAOYSA-N 1 0 487.261 5.098 1 30 JKEFRO COc1ccc(CC[NH2+]C2CCN(CCC[C@](C#N)(c3ccccc3)C(C)C)CC2)cc1OC ZINC000028465411 563064948 /nfs/dbraw/zinc/06/49/48/563064948.db2.gz GIGOQRZCGJNGEO-GDLZYMKVSA-N 1 0 463.666 5.198 1 30 JKEFRO COc1ccc(C(=O)/C=C/c2cc(-c3ccccc3OC)ccc2N2CCC[N@H+](C)CC2)c(F)c1 ZINC000028471316 563065402 /nfs/dbraw/zinc/06/54/02/563065402.db2.gz KESNOPAZPLDMIS-GXDHUFHOSA-N 1 0 474.576 5.548 1 30 JKEFRO COc1ccc(C(=O)/C=C/c2cc(-c3cc(C)cc(C)c3)ccc2OCC[NH+](C)C)cc1CN(C)C ZINC000028476637 563065981 /nfs/dbraw/zinc/06/59/81/563065981.db2.gz FSWJDOJTIGLWFF-DHZHZOJOSA-N 1 0 486.656 5.877 1 30 JKEFRO CC(C)[NH2+]CCN(C(=O)Nc1cc(Cl)nc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028650011 563073737 /nfs/dbraw/zinc/07/37/37/563073737.db2.gz LCRYFIQZHFQDJZ-PIBDYAPNSA-N 1 0 486.447 5.602 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1cc(F)cc(F)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649923 563073761 /nfs/dbraw/zinc/07/37/61/563073761.db2.gz JKOOPSADPKSMQR-TZIIFLTASA-N 1 0 494.630 6.300 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=S)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000028760446 563078137 /nfs/dbraw/zinc/07/81/37/563078137.db2.gz ZRSCTRATMGUJCI-VHSZZVNMSA-N 1 0 465.707 5.383 1 30 JKEFRO COc1cc(OC)c(N2CC[NH+](C3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1F ZINC000028871380 563084242 /nfs/dbraw/zinc/08/42/42/563084242.db2.gz BQTLKPLKFHEUCW-OUKQBFOZSA-N 1 0 452.570 5.194 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(N(C)CCC[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000029123783 563094329 /nfs/dbraw/zinc/09/43/29/563094329.db2.gz HLCLFBVVKAGCCS-UHFFFAOYSA-N 1 0 488.419 5.562 1 30 JKEFRO CC(C)(C)c1ccc(C#Cc2ccc(C(=O)N3CCC4(COc5ccc(C[NH3+])cc54)CC3)o2)cc1 ZINC000029126416 563095192 /nfs/dbraw/zinc/09/51/92/563095192.db2.gz MFMMRBZIAZKMSB-UHFFFAOYSA-N 1 0 468.597 5.002 1 30 JKEFRO COc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)C(c2ccc(C)cc2)c2ccc(C)cc2)CC1 ZINC000029392790 563101834 /nfs/dbraw/zinc/10/18/34/563101834.db2.gz CGCLDRKORPAFBZ-UHFFFAOYSA-N 1 0 495.667 5.508 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]Cc2cc3ccccc3c3ccccc23)C(C)C)cc1OC ZINC000029414214 563103429 /nfs/dbraw/zinc/10/34/29/563103429.db2.gz RRXYSVGGOPEPMT-WJOKGBTCSA-N 1 0 466.625 6.998 1 30 JKEFRO CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccc(Cl)cc2)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000029467737 563104290 /nfs/dbraw/zinc/10/42/90/563104290.db2.gz LZMYCVJZKQEEQL-PNOGMODKSA-N 1 0 489.063 5.718 1 30 JKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000031852356 563108663 /nfs/dbraw/zinc/10/86/63/563108663.db2.gz YRBWBEXXOCPDNK-MHAACHHISA-N 1 0 499.265 6.669 1 30 JKEFRO CN(C)c1ccc(C(=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[o+]2)c2ccc(N(C)C)cc2)cc1 ZINC000033907169 563111232 /nfs/dbraw/zinc/11/12/32/563111232.db2.gz IQCWBJTXDDGDME-IVQJCJPDSA-N 1 0 497.662 7.384 1 30 JKEFRO CC[NH+](CC)CCCOc1ccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000034632116 563114132 /nfs/dbraw/zinc/11/41/32/563114132.db2.gz KDXOPJLFWJBVTG-HMZBKAONSA-N 1 0 495.545 6.615 1 30 JKEFRO CCOc1ccc(Cc2nc3cc(NC(=N)c4ccsc4)ccc3n2CC[NH+](CC)CC)cc1 ZINC000034875357 563117302 /nfs/dbraw/zinc/11/73/02/563117302.db2.gz ZCKDTLAYEJZFOJ-UHFFFAOYSA-N 1 0 475.662 5.466 1 30 JKEFRO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2CC[C@H]2CCC[N@@H+]2C)cc1 ZINC000034875361 563117309 /nfs/dbraw/zinc/11/73/09/563117309.db2.gz RYNLDURYEJGSKJ-JOCHJYFZSA-N 1 0 487.673 5.609 1 30 JKEFRO CCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH+](CCC)CCC ZINC000036126877 563122641 /nfs/dbraw/zinc/12/26/41/563122641.db2.gz JOEYNKYLMKJWJL-NDEPHWFRSA-N 1 0 453.711 7.710 1 30 JKEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1cccc2ccccc21 ZINC000036284610 563125172 /nfs/dbraw/zinc/12/51/72/563125172.db2.gz PTDGJWDFBQJPES-OAQYLSRUSA-N 1 0 476.640 5.319 1 30 JKEFRO CCCCCCCCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349179 563126513 /nfs/dbraw/zinc/12/65/13/563126513.db2.gz FTRKCNDZGCLIHU-UHFFFAOYSA-N 1 0 481.666 5.227 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 ZINC000038157344 563132743 /nfs/dbraw/zinc/13/27/43/563132743.db2.gz CTHSXQPZCPLVQO-VSGBNLITSA-N 1 0 482.795 7.835 1 30 JKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157474 563132858 /nfs/dbraw/zinc/13/28/58/563132858.db2.gz IEMXPNWKCXZPCS-URLMMPGGSA-N 1 0 496.822 7.735 1 30 JKEFRO Cc1ccc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(O)c1 ZINC000038381447 563134025 /nfs/dbraw/zinc/13/40/25/563134025.db2.gz GUQVUGWVXVVBRS-UHFFFAOYSA-N 1 0 467.613 5.629 1 30 JKEFRO C/C(=N\OC(=O)c1ccccc1)c1ccc2c(c1)N(CCC[NH+](C)C)c1cc(Cl)ccc1S2 ZINC000040646328 563147307 /nfs/dbraw/zinc/14/73/07/563147307.db2.gz FDXKQIKFYJLWOC-MTDXEUNCSA-N 1 0 480.033 6.475 1 30 JKEFRO CCOC(=O)c1cc2oc(-c3nc4cc(C(=[NH2+])NC(C)C)ccc4[nH]3)cc2c2cc(C#N)ccc12 ZINC000040865621 563150929 /nfs/dbraw/zinc/15/09/29/563150929.db2.gz KKYHBEQQDOBAOD-UHFFFAOYSA-N 1 0 465.513 5.501 1 30 JKEFRO COc1cccc(-c2cc(C[NH+](C)C)cc3cc([C@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040898223 563154211 /nfs/dbraw/zinc/15/42/11/563154211.db2.gz VTTUTHTUYFRALO-SSEXGKCCSA-N 1 0 492.579 5.059 1 30 JKEFRO COc1cccc(-c2cc(C[NH+](C)C)cc3cc([C@@](O)(c4cncn4C)c4ccc(C#N)cc4)oc32)c1 ZINC000040898220 563154230 /nfs/dbraw/zinc/15/42/30/563154230.db2.gz VTTUTHTUYFRALO-PMERELPUSA-N 1 0 492.579 5.059 1 30 JKEFRO CCCCCCCCCCCCCCCCSC[C@@H](COCCCC[N+](C)(C)C)OCC ZINC000042784622 563162701 /nfs/dbraw/zinc/16/27/01/563162701.db2.gz WNJTVSDGZXIOBX-MUUNZHRXSA-N 1 0 474.860 8.109 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2cc[nH+]c3ccn(C)c1c23 ZINC000042878203 563163193 /nfs/dbraw/zinc/16/31/93/563163193.db2.gz VMXRQWBZDXMLMY-UHFFFAOYSA-N 1 0 466.666 8.122 1 30 JKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)[C@@H](C)CCCC ZINC000043242480 563168992 /nfs/dbraw/zinc/16/89/92/563168992.db2.gz SOZRGEZAJBRNEN-LOSJGSFVSA-N 1 0 456.732 6.675 1 30 JKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCCC ZINC000043260176 563168993 /nfs/dbraw/zinc/16/89/93/563168993.db2.gz INLBUXPDDIEZAY-HHHXNRCGSA-N 1 0 484.786 7.599 1 30 JKEFRO CCCCCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CC(C)C ZINC000043242218 563169020 /nfs/dbraw/zinc/16/90/20/563169020.db2.gz CLCKLQMCANBGBS-AREMUKBSSA-N 1 0 470.759 7.065 1 30 JKEFRO CCCCCCCCCCCC(=O)O[C@H](CC(=O)OCCOc1ccccc1)C[N+](C)(C)C ZINC000043242111 563169035 /nfs/dbraw/zinc/16/90/35/563169035.db2.gz ULADKJCRNHCBAL-RUZDIDTESA-N 1 0 464.667 5.538 1 30 JKEFRO CCCCCCCCCCn1c(=O)ccc2c1CCC[C@@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1 ZINC000043362158 563169642 /nfs/dbraw/zinc/16/96/42/563169642.db2.gz GYYSGASXMWPXSL-VWLOTQADSA-N 1 0 477.520 7.506 1 30 JKEFRO CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1 ZINC000043362098 563169665 /nfs/dbraw/zinc/16/96/65/563169665.db2.gz MXCADGYIEUPKOE-UHFFFAOYSA-N 1 0 476.646 6.885 1 30 JKEFRO CCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000043366008 563169682 /nfs/dbraw/zinc/16/96/82/563169682.db2.gz JAXLMVAWFOXCLE-AZGAKELHSA-N 1 0 468.724 6.582 1 30 JKEFRO CCCCCCCCC[C@@H]1[NH+]=C(N)NC(=N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043366175 563169749 /nfs/dbraw/zinc/16/97/49/563169749.db2.gz ZCRIUQDEUVZKDU-LJQANCHMSA-N 1 0 492.879 5.759 1 30 JKEFRO CCCCCCCCn1cc2c3c1cccc3[C@H]1C[C@@H](C(=O)NC3CCCCC3)C[N@H+](C)[C@@H]1C2 ZINC000043426967 563169946 /nfs/dbraw/zinc/16/99/46/563169946.db2.gz WIQKPGRQNPLWGC-KODFZCBSSA-N 1 0 463.710 6.411 1 30 JKEFRO CCCCCCCOC(=O)CCCCCCCO[C@H](Cn1ccnc1)c1ccc(Cl)cc1Cl ZINC000043620409 563170822 /nfs/dbraw/zinc/17/08/22/563170822.db2.gz CMYQYGNVRMQNQV-RUZDIDTESA-N 1 0 497.507 7.802 1 30 JKEFRO CCCCCCCCCCCCCCCCNc1ccc(C=NNC(=[NH2+])NCc2ccccc2)cc1 ZINC000043705799 563170942 /nfs/dbraw/zinc/17/09/42/563170942.db2.gz GKTXSDFDOHBOGL-LSWMGQQCSA-N 1 0 491.768 8.018 1 30 JKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCCC ZINC000043781226 563171011 /nfs/dbraw/zinc/17/10/11/563171011.db2.gz UFEHOGGZRABBBK-AREMUKBSSA-N 1 0 470.759 7.209 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCC[N+](C)(C)C)O1 ZINC000044324275 563172188 /nfs/dbraw/zinc/17/21/88/563172188.db2.gz WXRNIICIYCTTJB-WUFINQPMSA-N 1 0 456.776 7.492 1 30 JKEFRO CO/N=C(\C)c1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)/C=C/c3ccc(F)cc3)CC1)CC2 ZINC000045167351 563173203 /nfs/dbraw/zinc/17/32/03/563173203.db2.gz GKCPXKOQTZKODK-AYKBQWHASA-N 1 0 491.651 5.375 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCC[NH2+]5)cc43)cc2Cl)c1 ZINC000045167732 563173312 /nfs/dbraw/zinc/17/33/12/563173312.db2.gz UAEMWPZDQUTZQF-LJQANCHMSA-N 1 0 493.007 6.300 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@@H]5CCCC[NH2+]5)cc43)cc2Cl)c1 ZINC000045167730 563173314 /nfs/dbraw/zinc/17/33/14/563173314.db2.gz UAEMWPZDQUTZQF-IBGZPJMESA-N 1 0 493.007 6.300 1 30 JKEFRO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6ccccc6[nH]5)s4)cc3)CC2)nc1 ZINC000045168567 563173794 /nfs/dbraw/zinc/17/37/94/563173794.db2.gz MCOPKBUBAXAMGS-UHFFFAOYSA-N 1 0 476.609 5.547 1 30 JKEFRO N#Cc1ccc(NC(=NC2CC[NH+](Cc3ccccc3)CC2)Nc2ccccc2Cl)c(O)c1 ZINC000045187472 563174457 /nfs/dbraw/zinc/17/44/57/563174457.db2.gz AZSIWXUMYCGBIW-UHFFFAOYSA-N 1 0 459.981 5.271 1 30 JKEFRO N#Cc1ccc2c(c1)C[N@H+](CCC1CCC(NC(=O)c3cc4ccccc4cc3N)CC1)CC2 ZINC000045187583 563174470 /nfs/dbraw/zinc/17/44/70/563174470.db2.gz KLMROBSZKGQFEB-UHFFFAOYSA-N 1 0 452.602 5.031 1 30 JKEFRO C=Cc1ccccc1C1(O)CC[NH+](CCCCNC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)CC1 ZINC000045192391 563176275 /nfs/dbraw/zinc/17/62/75/563176275.db2.gz RTUGJIDCAKQWQS-UHFFFAOYSA-N 1 0 479.624 5.362 1 30 JKEFRO O=C(C=Cc1ccc(F)cc1)NC1CCC(CC[N@@H+]2CCc3ccc(-c4cnccn4)cc3CC2)CC1 ZINC000045192763 563176527 /nfs/dbraw/zinc/17/65/27/563176527.db2.gz AYMYKLJTYCYBDY-LFYBBSHMSA-N 1 0 498.646 6.302 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3cccc4ccccc34)CC1)CC2 ZINC000045195415 563177438 /nfs/dbraw/zinc/17/74/38/563177438.db2.gz DXMQMTXASJSSGY-NTCAYCPXSA-N 1 0 477.652 5.891 1 30 JKEFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@H](C)[NH+](C)[C@@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1 ZINC000045201234 563178045 /nfs/dbraw/zinc/17/80/45/563178045.db2.gz KJVHEPKPIATOJU-OALUTQOASA-N 1 0 497.574 5.595 1 30 JKEFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[NH+](C)[C@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1 ZINC000045201232 563178058 /nfs/dbraw/zinc/17/80/58/563178058.db2.gz KJVHEPKPIATOJU-RTBURBONSA-N 1 0 497.574 5.595 1 30 JKEFRO Cc1c[nH]c(-c2cccc(C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)c2)n1 ZINC000045229717 563180952 /nfs/dbraw/zinc/18/09/52/563180952.db2.gz KOYROVTTYHOSOH-UHFFFAOYSA-N 1 0 481.644 5.036 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(OCCN2CC[NH+](C)CC2)c1 ZINC000045244917 563181478 /nfs/dbraw/zinc/18/14/78/563181478.db2.gz TUKOILYAIRACKC-VOTSOKGWSA-N 1 0 492.627 5.283 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(OCC[NH+]2CCCC2)c1 ZINC000045245644 563181774 /nfs/dbraw/zinc/18/17/74/563181774.db2.gz IWZNOWDHBWUZLK-BQYQJAHWSA-N 1 0 463.585 6.132 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CCC([NH+](C)C)CC2)c1 ZINC000045245862 563181904 /nfs/dbraw/zinc/18/19/04/563181904.db2.gz SNIZLDGVUOKDEA-UHFFFAOYSA-N 1 0 454.578 5.273 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1OCCN1CC[NH+](C)CC1 ZINC000045255273 563182517 /nfs/dbraw/zinc/18/25/17/563182517.db2.gz YAHQEFRFUBPDAT-BQYQJAHWSA-N 1 0 492.627 5.283 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCCCC3)ccc2s1 ZINC000045256196 563182691 /nfs/dbraw/zinc/18/26/91/563182691.db2.gz ZDISSWUDAVTQSK-UHFFFAOYSA-N 1 0 477.637 7.354 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(CN3CC[NH+](C)CC3)ccc2o1 ZINC000045288050 563184398 /nfs/dbraw/zinc/18/43/98/563184398.db2.gz DZIUPOCVDSYPSY-UHFFFAOYSA-N 1 0 476.584 5.647 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)C1 ZINC000045302515 563186431 /nfs/dbraw/zinc/18/64/31/563186431.db2.gz IERVPJQXYJGNNX-FQEVSTJZSA-N 1 0 472.614 5.693 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)c2)C1 ZINC000045302751 563186653 /nfs/dbraw/zinc/18/66/53/563186653.db2.gz URUHPOPUPFMDOJ-QFIPXVFZSA-N 1 0 466.585 5.631 1 30 JKEFRO Cc1ccc(C)c(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)c1 ZINC000045303150 563187128 /nfs/dbraw/zinc/18/71/28/563187128.db2.gz CMLBYLLNXLSKBL-SDNWHVSQSA-N 1 0 469.673 7.193 1 30 JKEFRO CC(C)c1ccc(NC(=O)c2cccc(CN3CCC[N@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045334435 563189453 /nfs/dbraw/zinc/18/94/53/563189453.db2.gz CIBISGITUNWBSU-UHFFFAOYSA-N 1 0 466.629 5.642 1 30 JKEFRO N#CCc1c(C(=O)NCC[NH+]2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1 ZINC000045337063 563190417 /nfs/dbraw/zinc/19/04/17/563190417.db2.gz KHAAKYNGKAYXSE-UHFFFAOYSA-N 1 0 482.415 5.128 1 30 JKEFRO Cc1cc(F)ccc1[C@@H]1C[NH2+]C[C@@H]2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21 ZINC000045339101 563190979 /nfs/dbraw/zinc/19/09/79/563190979.db2.gz ZAORQCXCRAXLLN-MJGOQNOKSA-N 1 0 475.408 5.122 1 30 JKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]C[C@@H]2CN(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)N21 ZINC000045339103 563191001 /nfs/dbraw/zinc/19/10/01/563191001.db2.gz ZAORQCXCRAXLLN-IEBWSBKVSA-N 1 0 475.408 5.122 1 30 JKEFRO Cc1ccc(S(=O)(=O)O[C@@H](C[C@@H]2CCC[C@H](CC(=O)c3ccccc3)[N@@H+]2C)c2ccccc2)cc1 ZINC000045365998 563193077 /nfs/dbraw/zinc/19/30/77/563193077.db2.gz ZFXKPSCEKZNSDX-ALTZYDRJSA-N 1 0 491.653 5.958 1 30 JKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccc(F)cc1)c1ccccc1 ZINC000045366562 563193111 /nfs/dbraw/zinc/19/31/11/563193111.db2.gz MKNXKYLTVRZKQE-QQNWGBJXSA-N 1 0 495.616 5.788 1 30 JKEFRO CC(C)(C)c1[nH]c2ccccc2c1[C@H]1CCC[N@H+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1 ZINC000049087920 563201632 /nfs/dbraw/zinc/20/16/32/563201632.db2.gz SARLJYCGRBSBIR-RPAADVPWSA-N 1 0 466.025 6.017 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(CN2CCC([NH+](C)C)CC2)cn1 ZINC000049089823 563202047 /nfs/dbraw/zinc/20/20/47/563202047.db2.gz VLEXKLPWUMHBQI-FNORWQNLSA-N 1 0 491.643 5.578 1 30 JKEFRO CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[NH+](C)C)ccc(c32)C1=O ZINC000049762190 563203356 /nfs/dbraw/zinc/20/33/56/563203356.db2.gz ODNONZCFJGIWBT-UHFFFAOYSA-N 1 0 451.655 6.330 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1cccc2c1ccc1ccc(Cl)cc12 ZINC000059796650 563209249 /nfs/dbraw/zinc/20/92/49/563209249.db2.gz SPHBDQANQNBRCY-PMERELPUSA-N 1 0 468.125 8.923 1 30 JKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](Cc2cccnc2)[C@@H]4c2ccccc2)[C@@H]3c2ccccc2)cc1 ZINC000061695574 563209551 /nfs/dbraw/zinc/20/95/51/563209551.db2.gz WRXLZVHQGNVPNO-ORKTZOGASA-N 1 0 467.616 6.642 3 30 JKEFRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c(C)[nH]c3ccccc23)cc1 ZINC000072137667 569699735 /nfs/dbraw/zinc/69/97/35/569699735.db2.gz WRMDHLBKUYLKFQ-UHFFFAOYSA-O 1 0 459.742 9.416 1 30 JKEFRO CC[C@@H](C)[C@@H]([NH2+]C)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C ZINC000100772949 571816931 /nfs/dbraw/zinc/81/69/31/571816931.db2.gz ARFZEJYVBXGWDN-UHKNUOAWSA-N 1 0 486.657 5.361 1 30 endogenous,in-man JKEFRO CC[C@H](C)[C@@H]([NH2+]C)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C ZINC000100772950 571817041 /nfs/dbraw/zinc/81/70/41/571817041.db2.gz ARFZEJYVBXGWDN-UGHYKDEGSA-N 1 0 486.657 5.361 1 30 endogenous,in-man JKEFRO CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCCCc3ccccc3)cc2C1[N+](C)=O ZINC000101141143 581098296 /nfs/dbraw/zinc/09/82/96/581098296.db2.gz ICVLCCAYGDMLCQ-SJCQXOIGSA-N 1 0 455.554 5.396 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc43)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823575 717116344 /nfs/dbraw/zinc/11/63/44/717116344.db2.gz FQWZRNPBLVNHLU-RRGJONSESA-N 1 0 493.627 5.724 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823561 717115921 /nfs/dbraw/zinc/11/59/21/717115921.db2.gz HPVPSGZUWGCHEV-SVDCUEFWSA-N 1 0 478.012 5.224 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N+]2(C)C=CN=C2)C1 ZINC000038157423 717125678 /nfs/dbraw/zinc/12/56/78/717125678.db2.gz FKGFORWRMLUHHT-SECPYKCTSA-N 1 0 463.771 8.019 1 30 JKEFRO CCCCCCCCCCCC[N+]1(C)[C@@H]2CC[C@H]1C[C@@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000101505034 717145168 /nfs/dbraw/zinc/14/51/68/717145168.db2.gz UDMKFFNSBAZNJY-VIPBQTIJSA-N 1 0 499.807 9.195 1 30 JKEFRO CCCCCCCCCCCCCC(=O)N1CCC[N@+](C)(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000299844814 717181533 /nfs/dbraw/zinc/18/15/33/717181533.db2.gz LEBAWIFNMBANRK-PMERELPUSA-N 1 0 460.683 6.475 1 30 JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34C=C5C=C[C@H](CO)[C@H]6CC[C@H]7C[C@@H](CC3)[C@@](C)([NH2+]4)[C@]567)=CC(C)=C2C1 ZINC000085550051 291552749 /nfs/dbraw/zinc/55/27/49/291552749.db2.gz QTGBQYGXNGJOTO-RATPDSHNSA-N 1 0 471.729 7.047 1 30 biogenic,in-vitro JKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@H]3CC[C@H](CNC(=[NH2+])NC)C[C@@]34CC[C@H](CCO)C4)s2)s1 ZINC000085592338 291556568 /nfs/dbraw/zinc/55/65/68/291556568.db2.gz DZNNEKSXCIOOSH-XTXUZRFWSA-N 1 0 497.730 5.360 1 30 biogenic,in-vitro JKEFRO CC(C)C[C@@H]1CC[C@]2(C1)C[C@H]1C[C@@H](C2)Cc2ccc(O)cc2CC#C[C@H]2[C@@H]([NH3+])[C@H]3CC[C@@]12OC3(C)C ZINC000085543186 291565122 /nfs/dbraw/zinc/56/51/22/291565122.db2.gz XFOQXKIYAHABCH-DBLPEMLQSA-N 1 0 489.744 6.644 1 30 biogenic,in-vitro JKEFRO CC(C)CC[C@@H]1C[C@@H]2C[C@@H](C1)[C@@]13CC[C@@H](C(C)(C)O1)[C@@]([NH3+])(CCO)[C@@H]3C#CCc1cc(O)ccc1C2 ZINC000085543190 291564717 /nfs/dbraw/zinc/56/47/17/291564717.db2.gz YAOFDUZYWJCRLS-AZNKSELCSA-N 1 0 493.732 5.617 1 30 biogenic,in-vitro JKEFRO CC1(C)O[C@]23[C@@H]4CC[C@H]5[C@H](CC6(CCCC6)C[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@H]([NH3+])[C@H]1C4 ZINC000085543132 291570246 /nfs/dbraw/zinc/57/02/46/291570246.db2.gz GQXBEDWNPXTWRW-OQHSIJMRSA-N 1 0 459.674 5.618 1 30 biogenic,in-vitro JKEFRO CCCCCCCCCCCCCCCC[n+]1ccc(/C=C/c2c[nH]c3ccccc23)c2ccccc21 ZINC000072123580 520002717 /nfs/dbraw/zinc/00/27/17/520002717.db2.gz FKPAEMCWYCZEOS-UHFFFAOYSA-O 1 0 495.775 10.260 1 30 JKEFRO CCOCC[C@@H]1CCC[C@]12C[C@@H](C)[C@]13CCC(C)=C1C[C@]21C[N@@H+]2C[C@]24CCC[C@H]4CC#CC[C@@]31C ZINC000103524339 560051373 /nfs/dbraw/zinc/05/13/73/560051373.db2.gz IXYIAHKQFOUIQM-CXFFIBSTSA-N 1 0 475.761 7.384 1 30 biogenic,in-vitro JKEFRO C=C(C1CCCCC1)[C@H]1CC[C@](O)(C2CCCCC2)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NC)[C@H]2C1 ZINC000085549801 560071886 /nfs/dbraw/zinc/07/18/86/560071886.db2.gz IRXXGCZVLURSTM-SRKPWTSUSA-N 1 0 459.719 5.126 1 30 biogenic,in-vitro JKEFRO CNC(=O)c1cccc(NC(=O)Nc2cccc(C#N)c2)c1C[NH+]1CCC(Cc2ccc(F)cc2)CC1 ZINC000000588830 562918086 /nfs/dbraw/zinc/91/80/86/562918086.db2.gz YXOROSQPTDHFJJ-UHFFFAOYSA-N 1 0 499.590 5.156 1 30 JKEFRO CC[NH+](CC)CC#CCCC1(C2(O)c3ccccc3CCc3ccccc32)SCCCS1 ZINC000001913804 562924278 /nfs/dbraw/zinc/92/42/78/562924278.db2.gz WQZHPEYXNBNLLM-UHFFFAOYSA-N 1 0 465.728 5.713 1 30 JKEFRO CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000002005165 562924349 /nfs/dbraw/zinc/92/43/49/562924349.db2.gz VTUZXOFBDITYJD-RMKNXTFCSA-N 1 0 494.393 5.068 1 30 JKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000002007750 562924462 /nfs/dbraw/zinc/92/44/62/562924462.db2.gz QULYQCVOPXIDGN-NDEPHWFRSA-N 1 0 489.084 6.519 1 30 JKEFRO Cc1ccc(C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)c2ccc(C)cc2)cc1 ZINC000003929251 562930016 /nfs/dbraw/zinc/93/00/16/562930016.db2.gz SEKGPRMGBHNTFK-UHFFFAOYSA-N 1 0 465.641 5.499 1 30 JKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N(C)[C@@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000003936031 562930172 /nfs/dbraw/zinc/93/01/72/562930172.db2.gz SBBYBXSFWOLDDG-VBKZILBWSA-N 1 0 491.451 5.931 1 30 JKEFRO C[N+]1(CCCC(C#N)(c2ccccc2)c2ccccc2)CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000003981922 562931414 /nfs/dbraw/zinc/93/14/14/562931414.db2.gz QZWVLZCHZTWITH-UHFFFAOYSA-N 1 0 460.041 6.058 1 30 JKEFRO C[NH+](C)CCOc1ccc(-c2cc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)o2)cc1 ZINC000003988873 562931697 /nfs/dbraw/zinc/93/16/97/562931697.db2.gz MPEXJHMZOHYTRP-UHFFFAOYSA-N 1 0 453.542 5.741 1 30 JKEFRO O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)C1=C(c2ccccc2)CCc2cc(O)ccc21 ZINC000013451370 562964714 /nfs/dbraw/zinc/96/47/14/562964714.db2.gz ADCVYCZOVJNONH-UHFFFAOYSA-N 1 0 453.582 5.997 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2[C@@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013475764 562967015 /nfs/dbraw/zinc/96/70/15/562967015.db2.gz OWMOPGNTGWYVRD-MHZLTWQESA-N 1 0 454.574 5.190 1 30 JKEFRO C[N+]1(Cc2cc3c(cc2NC(=O)Nc2cccc(C#N)c2)OCO3)CCC(Cc2ccccc2)CC1 ZINC000013475869 562967114 /nfs/dbraw/zinc/96/71/14/562967114.db2.gz UKKHIZUQDQCEFL-UHFFFAOYSA-O 1 0 483.592 5.530 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2cc3c(cc2C[NH+]2CCC(Cc4ccc(F)cc4)CC2)OCO3)c1 ZINC000013475833 562967161 /nfs/dbraw/zinc/96/71/61/562967161.db2.gz UUOHPMWYPRJKIN-UHFFFAOYSA-N 1 0 486.547 5.525 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc(-c2nsc3cc(Br)ccc32)cc1 ZINC000013519697 562970729 /nfs/dbraw/zinc/97/07/29/562970729.db2.gz ZHDHSBKTLRLUCQ-UHFFFAOYSA-N 1 0 459.453 6.783 1 30 in-vitro JKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556935 562973849 /nfs/dbraw/zinc/97/38/49/562973849.db2.gz BMRXAJZKAAESID-SSEXGKCCSA-N 1 0 454.614 6.603 1 30 JKEFRO C[N@H+](CCCC(C#N)(c1ccccc1)c1ccccc1)Cc1c2ccccc2cc2ccccc21 ZINC000013556955 562973853 /nfs/dbraw/zinc/97/38/53/562973853.db2.gz DLHHXYMOEQPMCY-UHFFFAOYSA-N 1 0 454.617 7.715 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[NH2+]C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556965 562973865 /nfs/dbraw/zinc/97/38/65/562973865.db2.gz UUXYGFBLRXPQEB-PMERELPUSA-N 1 0 450.582 5.874 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C2CCN(CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585483 562976360 /nfs/dbraw/zinc/97/63/60/562976360.db2.gz BSKYKYIKSBDIDH-GDLZYMKVSA-N 1 0 479.665 5.034 1 30 JKEFRO N#Cc1ccc([C@@]23C[C@@H]2[C@H](N(CC[NH+]2CCCC2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC3)cc1 ZINC000013641343 562980183 /nfs/dbraw/zinc/98/01/83/562980183.db2.gz BJNIDUIQWUGXOW-DGWZTRNLSA-N 1 0 483.443 5.915 1 30 JKEFRO COc1cc(Nc2c3sc(-c4ccc(CC[NH+](C)C)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000013644827 562980614 /nfs/dbraw/zinc/98/06/14/562980614.db2.gz XALIWWFTJCTOQR-UHFFFAOYSA-N 1 0 497.451 6.998 1 30 JKEFRO N#Cc1cccc(-c2ccc(N(C(=O)Nc3ccccc3)C3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000013648077 562980866 /nfs/dbraw/zinc/98/08/66/562980866.db2.gz UCYFFDSDPSZAET-UHFFFAOYSA-N 1 0 464.613 6.671 1 30 JKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+]C[C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000013650737 562981399 /nfs/dbraw/zinc/98/13/99/562981399.db2.gz XBYPJJQIYFPUCD-RUZDIDTESA-N 1 0 493.675 5.129 1 30 JKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2COc2ccccc21 ZINC000013802003 562994236 /nfs/dbraw/zinc/99/42/36/562994236.db2.gz YKFWLTHKZUBSHE-MUUNZHRXSA-N 1 0 473.016 5.806 1 30 JKEFRO COc1ccc([C@H](C#N)CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc1Br ZINC000013802073 562994273 /nfs/dbraw/zinc/99/42/73/562994273.db2.gz ZIGSTFJZTOHULE-SFHVURJKSA-N 1 0 477.830 5.482 1 30 JKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000013802119 562994306 /nfs/dbraw/zinc/99/43/06/562994306.db2.gz MKNAGUCXNAHDEQ-RUZDIDTESA-N 1 0 475.032 6.290 1 30 JKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OCc2ccccc2)cc1 ZINC000013802116 562994338 /nfs/dbraw/zinc/99/43/38/562994338.db2.gz MKNAGUCXNAHDEQ-VWLOTQADSA-N 1 0 475.032 6.290 1 30 JKEFRO C[N@@H+]1C[C@@H]2[C@H](c3ccc(C(F)(F)F)cc3)C3(c4ccc(C#N)cc4)CC2(C3)[C@H]1c1ccccc1 ZINC000013812897 562995869 /nfs/dbraw/zinc/99/58/69/562995869.db2.gz OTYJLDPIHBKPEC-SWAVZTHASA-N 1 0 458.527 6.695 3 30 JKEFRO CC[N@H+](C)CC#CCCC1([C@]2(O)c3ccccc3Sc3ccc(Cl)cc32)SCCCS1 ZINC000013821776 562997755 /nfs/dbraw/zinc/99/77/55/562997755.db2.gz AOJGPKYBDZRNMK-VWLOTQADSA-N 1 0 490.159 6.342 1 30 JKEFRO COC(=O)C[C@H]1c2ccccc2NC(=NCCCCC[NH3+])N1c1ccc(-c2ccccc2)cc1 ZINC000013978184 563005135 /nfs/dbraw/zinc/00/51/35/563005135.db2.gz IAVHQTHZEBUNLX-SANMLTNESA-N 1 0 456.590 5.375 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090054 563005467 /nfs/dbraw/zinc/00/54/67/563005467.db2.gz FUWJZPWOVMFBAM-FQLXRVMXSA-N 1 0 480.823 8.499 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3F)c2)C[C@H]1C ZINC000022444810 563016894 /nfs/dbraw/zinc/01/68/94/563016894.db2.gz RGQQHCJAPCVVAR-UETOGOEVSA-N 1 0 487.619 5.478 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938769 563019230 /nfs/dbraw/zinc/01/92/30/563019230.db2.gz PEOYUWUCKZVWCZ-UAABGXCFSA-N 1 0 477.693 5.627 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N3CCCCCC3)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938820 563019322 /nfs/dbraw/zinc/01/93/22/563019322.db2.gz HWJXNJUIVILBAP-UQARTHHBSA-N 1 0 475.677 5.381 1 30 JKEFRO CC(C)(C)c1ccc(C2=Cc3ccc(NC(=S)NC4CCCCC4)cc3C3=[NH+]CCCN23)cc1 ZINC000026003075 563021369 /nfs/dbraw/zinc/02/13/69/563021369.db2.gz UQIXKVHOYADQDV-UHFFFAOYSA-N 1 0 472.702 6.979 1 30 JKEFRO c1nc(CCCNC(NCCC[C@@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)c[nH]1 ZINC000026180509 563023797 /nfs/dbraw/zinc/02/37/97/563023797.db2.gz HUIGNMKFYBTAHZ-SANMLTNESA-N 1 0 458.654 5.218 1 30 JKEFRO COCCC/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027084491 563039174 /nfs/dbraw/zinc/03/91/74/563039174.db2.gz DZCXMKFPUBNXKQ-UPESDTBGSA-N 1 0 478.898 5.467 1 30 JKEFRO C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(F)cc3c(=O)c21 ZINC000027087571 563039395 /nfs/dbraw/zinc/03/93/95/563039395.db2.gz RACYILFFYGISNY-QIBGTUKJSA-N 1 0 459.487 5.157 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096087 563039719 /nfs/dbraw/zinc/03/97/19/563039719.db2.gz ACSASUOBKIUETQ-WLZXMFKKSA-N 1 0 491.941 5.382 1 30 JKEFRO C=CC[NH2+]CC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099472 563039857 /nfs/dbraw/zinc/03/98/57/563039857.db2.gz LZLCZRTVPUGUNT-COGPBVTASA-N 1 0 489.925 5.206 1 30 JKEFRO C[C@H](C/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100947 563039915 /nfs/dbraw/zinc/03/99/15/563039915.db2.gz CCANBUNTBQGCPA-PIPAOBMXSA-N 1 0 491.941 5.380 1 30 JKEFRO CC[NH+](CC)CCN=C1C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027100701 563039959 /nfs/dbraw/zinc/03/99/59/563039959.db2.gz FSQFFEDJRBNIJT-FSCFNFNJSA-N 1 0 490.862 6.349 1 30 JKEFRO C[N@H+](CCCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CC1(S)CCCCC1 ZINC000027317605 563042740 /nfs/dbraw/zinc/04/27/40/563042740.db2.gz BIKMCKKXGQFWMG-UHFFFAOYSA-N 1 0 495.516 6.777 1 30 JKEFRO C[NH+](C)C1CCN(CCc2c(/C=N/c3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027546378 563045757 /nfs/dbraw/zinc/04/57/57/563045757.db2.gz IPILACTUNUEWJI-JVWAILMASA-N 1 0 460.474 6.527 1 30 JKEFRO COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027657566 563049306 /nfs/dbraw/zinc/04/93/06/563049306.db2.gz AXRIMQKRMWPTBJ-JOCHJYFZSA-N 1 0 468.597 5.089 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3ccccc3)c2)C[C@H]1C ZINC000027720356 563050282 /nfs/dbraw/zinc/05/02/82/563050282.db2.gz FBSHJXXGQSOOEU-AFKLWXAFSA-N 1 0 469.629 5.339 1 30 JKEFRO CCCC[N@H+](CCc1ccc(OC)c(OC)c1)[C@H](C)Cc1cc(OC)ccc1C#Cc1ccccc1 ZINC000027723071 563050372 /nfs/dbraw/zinc/05/03/72/563050372.db2.gz MWQGDOSEWQWPLX-RUZDIDTESA-N 1 0 485.668 6.388 1 30 JKEFRO CC(C)[NH2+]CC[C@@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028112505 563056471 /nfs/dbraw/zinc/05/64/71/563056471.db2.gz DNLHZFKGAAHGFI-QHCPKHFHSA-N 1 0 495.454 6.825 1 30 JKEFRO C[NH+]1CCC(CNC(=O)Nc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028116474 563056566 /nfs/dbraw/zinc/05/65/66/563056566.db2.gz OHBAXLZGYJNACS-UHFFFAOYSA-N 1 0 493.438 6.317 1 30 JKEFRO C[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028117506 563056669 /nfs/dbraw/zinc/05/66/69/563056669.db2.gz GCUFZQTWOSKUOD-UHFFFAOYSA-N 1 0 478.423 5.925 1 30 JKEFRO C[NH2+]CC[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028118613 563056778 /nfs/dbraw/zinc/05/67/78/563056778.db2.gz WGFKTLMJAINLGM-OAQYLSRUSA-N 1 0 467.400 6.047 1 30 JKEFRO CCC(CC)C(=O)Nc1sc2c(c1C#N)CC[C@@H]([N@H+](C)Cc1ccc(Cl)cc1Cl)C2 ZINC000028127952 563057010 /nfs/dbraw/zinc/05/70/10/563057010.db2.gz CCPYJKBUUNBZNC-QGZVFWFLSA-N 1 0 464.462 6.291 1 30 JKEFRO CN(C(=O)Nc1cccc(C#N)c1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028347645 563060833 /nfs/dbraw/zinc/06/08/33/563060833.db2.gz BBKRNDDRYCWYAA-UHFFFAOYSA-N 1 0 452.602 5.709 1 30 JKEFRO C=CCN(C(=O)NCc1cccc(C)c1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028351841 563061127 /nfs/dbraw/zinc/06/11/27/563061127.db2.gz ACQOHKAMPJYKEH-UHFFFAOYSA-N 1 0 481.684 6.379 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]C2CCN(CCc3ccccc3)CC2)C(C)C)cc1OC ZINC000028462312 563064695 /nfs/dbraw/zinc/06/46/95/563064695.db2.gz KNNLCSIKFQPSEX-GDLZYMKVSA-N 1 0 463.666 5.198 1 30 JKEFRO COc1ccc(CC[NH2+]C2CCN(CCC[C@@](C#N)(c3ccccc3)C(C)C)CC2)cc1OC ZINC000028465415 563064976 /nfs/dbraw/zinc/06/49/76/563064976.db2.gz GIGOQRZCGJNGEO-LJAQVGFWSA-N 1 0 463.666 5.198 1 30 JKEFRO CC(C)NC(=[NH2+])c1ccc(NC(=O)c2sc3cc(Br)ccc3c2Cl)cc1 ZINC000028467578 563065087 /nfs/dbraw/zinc/06/50/87/563065087.db2.gz OAWYJTRJMRQHJR-UHFFFAOYSA-N 1 0 450.789 5.683 1 30 JKEFRO N#Cc1ncc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650291 563073739 /nfs/dbraw/zinc/07/37/39/563073739.db2.gz JRLCWYOCLPIHDA-GOSISDBHSA-N 1 0 474.005 5.373 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc(C#N)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649919 563073747 /nfs/dbraw/zinc/07/37/47/563073747.db2.gz DYTCESYXROQVGF-CVXIRMMQSA-N 1 0 483.660 5.893 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)S(=O)(=O)C=C2c1ccc(Br)cc1 ZINC000028711478 563076490 /nfs/dbraw/zinc/07/64/90/563076490.db2.gz UCLKFGYCQCKOSE-UHFFFAOYSA-N 1 0 490.463 5.683 1 30 JKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCCN(C)S(=O)(=O)c2cccs2)c1 ZINC000028765348 563078612 /nfs/dbraw/zinc/07/86/12/563078612.db2.gz JWBPWANMBGXAOK-VQHVLOKHSA-N 1 0 488.719 5.265 1 30 JKEFRO C=CCn1c[n+](CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c2c1[nH]cnc2=NOC ZINC000028816582 563079587 /nfs/dbraw/zinc/07/95/87/563079587.db2.gz IHLCRTBTFFGWCN-HLXOCUMZSA-N 1 0 478.705 7.024 1 30 JKEFRO COc1cc2c(cc1C#CCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccc(Cl)cc1Cl ZINC000028888072 563085002 /nfs/dbraw/zinc/08/50/02/563085002.db2.gz GAPDGBDSBXIFHK-UHFFFAOYSA-N 1 0 494.426 5.154 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(C#CCCN4CC[NH+](C)CC4)ccc32)c(Cl)cc1Cl ZINC000028888061 563085048 /nfs/dbraw/zinc/08/50/48/563085048.db2.gz CEWKJJLIUMKWDY-UHFFFAOYSA-N 1 0 494.426 5.154 1 30 JKEFRO CC(C)(C)[NH+]1CCN(c2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc2C#N)CC1 ZINC000028903005 563086312 /nfs/dbraw/zinc/08/63/12/563086312.db2.gz TXKVDQBPLCHMEA-UHFFFAOYSA-N 1 0 465.428 6.515 1 30 JKEFRO NC(=[NH2+])NC(O)=Cn1c(-c2csc3ccccc32)ccc1-c1ccc(OCc2ccccc2)cc1 ZINC000029040166 563091398 /nfs/dbraw/zinc/09/13/98/563091398.db2.gz FEDXDNGRJNCVJG-UHFFFAOYSA-N 1 0 480.593 5.416 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]Cc2cc3ccccc3c3ccccc23)C(C)C)cc1OC ZINC000029414211 563103470 /nfs/dbraw/zinc/10/34/70/563103470.db2.gz RRXYSVGGOPEPMT-HKBQPEDESA-N 1 0 466.625 6.998 1 30 JKEFRO C[N@H+](CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C[C@H](O)COc1ccc(C#N)cc1 ZINC000034608019 563114052 /nfs/dbraw/zinc/11/40/52/563114052.db2.gz DJQSNUJALDBVKV-JYFHCDHNSA-N 1 0 484.518 5.459 1 30 JKEFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCCC)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000034802507 563116090 /nfs/dbraw/zinc/11/60/90/563116090.db2.gz KTPUGBNEQXUNRV-DYDJWCHCSA-N 1 0 458.555 6.137 1 30 JKEFRO CCOc1ccc(Cc2nc3cc(NC(=N)c4cccs4)ccc3n2C2CC[NH+](C)CC2)cc1 ZINC000034875362 563117262 /nfs/dbraw/zinc/11/72/62/563117262.db2.gz GNFYBQQYKYATIJ-UHFFFAOYSA-N 1 0 473.646 5.391 1 30 JKEFRO N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(F)cc4[nH]3)=C3CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000035821468 563120467 /nfs/dbraw/zinc/12/04/67/563120467.db2.gz OLQPNYSBJMMQBI-UHFFFAOYSA-N 1 0 480.562 6.687 1 30 JKEFRO C=CCc1ccc(C(=O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000035934856 563121358 /nfs/dbraw/zinc/12/13/58/563121358.db2.gz SJXXIFKOMSEXRL-UHFFFAOYSA-N 1 0 453.626 6.026 1 30 JKEFRO C[NH+](C)CCOc1ccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000036185067 563123852 /nfs/dbraw/zinc/12/38/52/563123852.db2.gz BLUWLPTXPARWEW-BYNJWEBRSA-N 1 0 453.464 5.445 1 30 JKEFRO CC[NH2+][C@@H]1CC[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000036324470 563125894 /nfs/dbraw/zinc/12/58/94/563125894.db2.gz HXYBGSBEAXRDNM-XXOQXHNZSA-N 1 0 463.437 6.865 1 30 JKEFRO CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)[NH+]=C1NCc1cccc(C(F)(F)F)c1 ZINC000036381730 563127858 /nfs/dbraw/zinc/12/78/58/563127858.db2.gz VPRSBODJLAJEFF-FQEVSTJZSA-N 1 0 499.455 5.694 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@H](COCCCC[n+]2ccsc2)O1 ZINC000038157342 563132785 /nfs/dbraw/zinc/13/27/85/563132785.db2.gz CTHSXQPZCPLVQO-WUFINQPMSA-N 1 0 482.795 7.835 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157409 563132791 /nfs/dbraw/zinc/13/27/91/563132791.db2.gz FAFBWLNTIBYOSQ-NSOVKSMOSA-N 1 0 466.796 8.109 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCCC[n+]2ccsc2)C1 ZINC000038157488 563132833 /nfs/dbraw/zinc/13/28/33/563132833.db2.gz PRUVSTOYDUIQNL-IHLOFXLRSA-N 1 0 494.850 8.889 1 30 JKEFRO CCCCCCCCCCCCOC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157496 563132835 /nfs/dbraw/zinc/13/28/35/563132835.db2.gz IHRPMDINHBPZNL-NSOVKSMOSA-N 1 0 482.795 7.345 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@@H](COCCCCCCCC[n+]2ccsc2)C1 ZINC000038157486 563132851 /nfs/dbraw/zinc/13/28/51/563132851.db2.gz PRUVSTOYDUIQNL-LOYHVIPDSA-N 1 0 494.850 8.889 1 30 JKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CC[NH+](CC4CC4)CC3)cc2)c1 ZINC000038157891 563132940 /nfs/dbraw/zinc/13/29/40/563132940.db2.gz ZUHRVSHVHCVCNK-UHFFFAOYSA-N 1 0 499.605 6.666 1 30 JKEFRO N#Cc1cccc(-c2ccc([C@@]3(c4nc5cc(F)c(C(F)(F)F)cc5[nH]4)CC34CC[NH2+]CC4)cc2)c1 ZINC000038157836 563132944 /nfs/dbraw/zinc/13/29/44/563132944.db2.gz FDLKOSUENWKSCR-HHHXNRCGSA-N 1 0 490.504 6.319 1 30 JKEFRO N#Cc1cccc(-c2ccc(C(c3nc4cc(F)c(C(F)(F)F)cc4[nH]3)=C3CC[NH2+]CC3)cc2)c1 ZINC000038157849 563132949 /nfs/dbraw/zinc/13/29/49/563132949.db2.gz QZSGUXROLZTHQT-UHFFFAOYSA-N 1 0 476.477 6.445 1 30 JKEFRO C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OC(=O)/C=C/c1ccc(Cl)cc1)c1ccnc2ccc(OC)cc21 ZINC000039932685 563136943 /nfs/dbraw/zinc/13/69/43/563136943.db2.gz SPAFDBFMKFHNFF-MHXJBAARSA-N 1 0 489.015 6.091 1 30 JKEFRO COc1c(C[NH+](C)C)cccc1-c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1 ZINC000040411726 563140867 /nfs/dbraw/zinc/14/08/67/563140867.db2.gz ZBGKNKIERAXNKR-UHFFFAOYSA-N 1 0 467.598 6.439 1 30 JKEFRO CCCCCC[NH+]1CCN(C(=S)SCCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040566942 563145874 /nfs/dbraw/zinc/14/58/74/563145874.db2.gz DEWRBQKSIGGKMS-UHFFFAOYSA-N 1 0 465.732 6.102 1 30 JKEFRO CCOC(=O)C(=Cc1ccc(-c2nc3cc(C(=[NH2+])NC(C)C)ccc3[nH]2)o1)c1ccc(C#N)cc1 ZINC000040863543 563150623 /nfs/dbraw/zinc/15/06/23/563150623.db2.gz RMBVHIRBJFBCKW-KGENOOAVSA-N 1 0 467.529 5.122 1 30 JKEFRO C=CC(=O)OCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC ZINC000043069457 563166227 /nfs/dbraw/zinc/16/62/27/563166227.db2.gz XSRHMUJVUSGXIT-UHFFFAOYSA-N 1 0 466.815 9.004 1 30 JKEFRO CC(=O)Nc1cccc(C2CC[NH+](CCCNc3nc4ccccc4n3-c3ccc(C#N)cc3)CC2)c1 ZINC000043103915 563167209 /nfs/dbraw/zinc/16/72/09/563167209.db2.gz SVOXHJPACOJUKA-UHFFFAOYSA-N 1 0 492.627 5.537 1 30 JKEFRO CCCCCCCCCCCC[C@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043226540 563168932 /nfs/dbraw/zinc/16/89/32/563168932.db2.gz KDIHVFKNKZYJKN-PMERELPUSA-N 1 0 490.776 7.164 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@H](C[N+]1(C)CCC(O)CC1)OCC ZINC000043226529 563168956 /nfs/dbraw/zinc/16/89/56/563168956.db2.gz NKRREVDOEXIBDT-GBYJYRDPSA-N 1 0 470.803 7.271 1 30 JKEFRO CCCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000043335371 563169561 /nfs/dbraw/zinc/16/95/61/563169561.db2.gz UHBQXUOQMAOENC-UHFFFAOYSA-N 1 0 477.630 6.852 1 30 JKEFRO Fc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)c1F ZINC000043335183 563169567 /nfs/dbraw/zinc/16/95/67/563169567.db2.gz ZORXDXJSPINJEQ-SFHVURJKSA-N 1 0 468.388 5.166 1 30 JKEFRO CCCCCCCC[C@@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH+](CCC)CCC ZINC000043366221 563169724 /nfs/dbraw/zinc/16/97/24/563169724.db2.gz IZIGWKFPOCVGFX-LJAQVGFWSA-N 1 0 467.738 8.100 1 30 JKEFRO CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CCC[NH+]2CCCCC2)c(OC)c1 ZINC000043443396 563170028 /nfs/dbraw/zinc/17/00/28/563170028.db2.gz HWXRIBQQGHNFJG-DEOSSOPVSA-N 1 0 462.675 5.068 1 30 JKEFRO CCCCCCCCCCCCCCOc1cccc(CN(Cc2cccc[n+]2C)C(C)=O)c1 ZINC000044264630 563172030 /nfs/dbraw/zinc/17/20/30/563172030.db2.gz TWJCSSLTVGIINA-UHFFFAOYSA-N 1 0 467.718 7.140 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3c[nH]c4ccc(F)cc34)CC1)CC2 ZINC000045188246 563174660 /nfs/dbraw/zinc/17/46/60/563174660.db2.gz ROLNKMUICSGFJS-BJMVGYQFSA-N 1 0 484.619 5.358 1 30 JKEFRO N#Cc1cccc(CN2CCC[N@@H+](Cc3ccc(C(=O)Nc4ccc(Cl)cc4)cc3)CC2)c1 ZINC000045190841 563175635 /nfs/dbraw/zinc/17/56/35/563175635.db2.gz YPCGWSTWHZPDHI-UHFFFAOYSA-N 1 0 458.993 5.172 1 30 JKEFRO Cc1cccc2[nH]c(-c3ccc(-c4ccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)cc4)s3)nc21 ZINC000045192461 563176241 /nfs/dbraw/zinc/17/62/41/563176241.db2.gz APEAFMKUBMKJQG-UHFFFAOYSA-N 1 0 490.636 5.856 1 30 JKEFRO N#Cc1ccc(CN2CCC[N@@H+](Cc3cccc(NC(=O)c4cc5ccccc5s4)c3)CC2)cc1 ZINC000045201212 563178087 /nfs/dbraw/zinc/17/80/87/563178087.db2.gz CYUDLSMFFNIBGO-UHFFFAOYSA-N 1 0 480.637 5.733 1 30 JKEFRO CCCc1ccc(NC(=O)c2cccc(CN3CCC[N@H+](Cc4cccc(C#N)c4)CC3)c2)cc1 ZINC000045203071 563179068 /nfs/dbraw/zinc/17/90/68/563179068.db2.gz MOIFZSSQANKHQN-UHFFFAOYSA-N 1 0 466.629 5.471 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@@H+](CCC1CCC(NC(=O)Nc3cnc4ccccc4c3)CC1)C2 ZINC000045211450 563179600 /nfs/dbraw/zinc/17/96/00/563179600.db2.gz ZAOOGXCOZKRILO-UHFFFAOYSA-N 1 0 453.590 5.235 1 30 JKEFRO CC1(C)C[N@H+](CCC2CCC(NC(=O)/C=C/c3ccccc3F)CC2)Cc2ccc(C#N)cc21 ZINC000045226997 563179918 /nfs/dbraw/zinc/17/99/18/563179918.db2.gz KTYJGWRHQQFUME-SDNWHVSQSA-N 1 0 459.609 5.569 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5c(cccc5C)[nH]4)s3)c2)C1 ZINC000045227391 563180022 /nfs/dbraw/zinc/18/00/22/563180022.db2.gz IAFGZTUCIVBFIE-NRFANRHFSA-N 1 0 486.641 6.001 1 30 JKEFRO N#Cc1ccc(C[NH+]2CCC(Oc3ccc(NC(=O)c4cccs4)cc3Cl)CC2)cc1 ZINC000045229402 563180844 /nfs/dbraw/zinc/18/08/44/563180844.db2.gz CNLWTPORSRHRSP-UHFFFAOYSA-N 1 0 451.979 5.569 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)cc2)C1 ZINC000045231095 563181305 /nfs/dbraw/zinc/18/13/05/563181305.db2.gz DLUQEXBGJGJCRX-HXUWFJFHSA-N 1 0 472.614 5.693 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH+]3CCCCC3)ccc2o1 ZINC000045260846 563183258 /nfs/dbraw/zinc/18/32/58/563183258.db2.gz ATTAVUMAVKBGLW-UHFFFAOYSA-N 1 0 461.569 6.886 1 30 JKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(C)cc3)[NH2+][C@H](c3ccc(C)cc3)[C@@H]2C)n1 ZINC000045262008 563183374 /nfs/dbraw/zinc/18/33/74/563183374.db2.gz NANRMOWBBQSVHP-UNMJSOQDSA-N 1 0 476.646 5.745 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5ccccc5[nH]4)s3)c2)C1 ZINC000045302514 563186435 /nfs/dbraw/zinc/18/64/35/563186435.db2.gz IERVPJQXYJGNNX-HXUWFJFHSA-N 1 0 472.614 5.693 1 30 JKEFRO N#Cc1cccc(C[N@H+]2CCCN(Cc3cccc(C(=O)Nc4ccc(Cl)cc4)c3)CC2)c1 ZINC000045303200 563187227 /nfs/dbraw/zinc/18/72/27/563187227.db2.gz KDQHXWVBUDBIGM-UHFFFAOYSA-N 1 0 458.993 5.172 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH2+]CCCO)ccc2o1 ZINC000045318009 563187732 /nfs/dbraw/zinc/18/77/32/563187732.db2.gz IWPNPNGPAZFVCZ-UHFFFAOYSA-N 1 0 451.530 5.372 1 30 JKEFRO CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](Cc1ccc(F)cc1)[C@@H]1CCC[NH2+]C1 ZINC000045322688 563188545 /nfs/dbraw/zinc/18/85/45/563188545.db2.gz OPDMMKQMLPDIPW-UTKZUKDTSA-N 1 0 490.463 5.680 1 30 JKEFRO CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccc(F)cc1)[C@@H]1CCC[NH2+]C1 ZINC000045322691 563188598 /nfs/dbraw/zinc/18/85/98/563188598.db2.gz OPDMMKQMLPDIPW-DYESRHJHSA-N 1 0 490.463 5.680 1 30 JKEFRO N#Cc1ccc2c(c1)C[N@H+](C1CCC(NC(=O)c3cc(-c4ccc(Cl)cc4)cs3)CC1)CCC2 ZINC000045334514 563189462 /nfs/dbraw/zinc/18/94/62/563189462.db2.gz BTRHLIDWEXCFLW-UHFFFAOYSA-N 1 0 490.072 6.430 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)CC1)CC2 ZINC000045336220 563190227 /nfs/dbraw/zinc/19/02/27/563190227.db2.gz TZTMINKDXGZENI-BJMVGYQFSA-N 1 0 496.482 6.044 1 30 JKEFRO N#Cc1ccc2[nH]cc(CC[C@H]3CCCC[N@H+]3Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1 ZINC000045338042 563190669 /nfs/dbraw/zinc/19/06/69/563190669.db2.gz AIFUFFXTSMKGKG-OAQYLSRUSA-N 1 0 479.468 7.064 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3ccc(/C=C/CC[NH+]4CCOCC4)cc32)c(Cl)cc1Cl ZINC000049052796 563200150 /nfs/dbraw/zinc/20/01/50/563200150.db2.gz UGAHJWPETPCBFZ-DUXPYHPUSA-N 1 0 483.399 5.901 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCC(O)CC2)c1 ZINC000049072948 563201505 /nfs/dbraw/zinc/20/15/05/563201505.db2.gz UJBAYCIQPBHHBB-AATRIKPKSA-N 1 0 463.585 5.614 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(CN2CCC([NH+](C)C)CC2)c1 ZINC000049113174 563202627 /nfs/dbraw/zinc/20/26/27/563202627.db2.gz MMFFLYVAVCPQHO-BQYQJAHWSA-N 1 0 490.655 6.183 1 30 JKEFRO CCCCCCCCC[C@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049694439 563203207 /nfs/dbraw/zinc/20/32/07/563203207.db2.gz FMPXAWVIKDQKEF-CLWAWUJFSA-N 1 0 467.738 7.425 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)[NH+]1CCCCC1 ZINC000049777120 563203557 /nfs/dbraw/zinc/20/35/57/563203557.db2.gz FDXLISYAFQOQHY-NDEPHWFRSA-N 1 0 458.731 8.365 1 30 JKEFRO C=C[C@H]1CN2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[C@@H](C(=O)OC)[C@H]1[NH2+]CCc2c3ccccc3[nH]c21 ZINC000058599884 563208359 /nfs/dbraw/zinc/20/83/59/563208359.db2.gz OHULGDFAJRCYGD-ZOCZPVDVSA-N 1 0 494.639 5.047 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@H](O)c1c2ccccc2c(Cl)c2ccccc21 ZINC000059816840 563209219 /nfs/dbraw/zinc/20/92/19/563209219.db2.gz ZTIABOXMEYUPHO-NDEPHWFRSA-N 1 0 468.125 8.923 1 30 JKEFRO COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@@H]2C(C)=CC(C)(C)[NH2+][C@H]2C=C1 ZINC000028823352 581100642 /nfs/dbraw/zinc/10/06/42/581100642.db2.gz RHOQTWMGMQTAML-DOGNRUCLSA-N 1 0 474.532 5.418 1 30 JKEFRO COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@H]2C(C)=CC(C)(C)[NH2+][C@H]2C=C1 ZINC000028823351 581100657 /nfs/dbraw/zinc/10/06/57/581100657.db2.gz RHOQTWMGMQTAML-BWPBVOBDSA-N 1 0 474.532 5.418 1 30 JKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCCCCS(=O)(=O)CCC[N+](C)(C)C)o1 ZINC000073219716 717134259 /nfs/dbraw/zinc/13/42/59/717134259.db2.gz KHGVIBOLOKMZPL-UHFFFAOYSA-N 1 0 499.782 6.392 1 30 JKEFRO CCCCCCCCCCCC[N+](C)(C)Cc1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O ZINC000095563182 717139343 /nfs/dbraw/zinc/13/93/43/717139343.db2.gz UDRZYXLUUFHQCP-UHFFFAOYSA-O 1 0 496.668 6.379 1 30 JKEFRO CCCCCCCCCCCCCCCCc1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000101548014 717145144 /nfs/dbraw/zinc/14/51/44/717145144.db2.gz XPWVYXLDGDCQIS-CZFRINIUSA-N 1 0 470.850 10.223 1 30 JKEFRO C[N+]1(CCOc2ccccc2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102960586 717146222 /nfs/dbraw/zinc/14/62/22/717146222.db2.gz MNRGZLGDDAUPJA-SKQKBVGISA-N 1 0 451.634 6.353 1 30 JKEFRO CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118933942 717150022 /nfs/dbraw/zinc/15/00/22/717150022.db2.gz FCPHDLSQAXUPEJ-PTHRTHQKSA-N 1 0 486.805 7.646 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[N@+]2(C)C=CN=C2)C1 ZINC000253639401 717166595 /nfs/dbraw/zinc/16/65/95/717166595.db2.gz FKGFORWRMLUHHT-ILJQZKEFSA-N 1 0 463.771 8.019 1 30 JKEFRO CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(NC(=[NH2+])NC)c(O)c(OC)c1 ZINC000085597089 291580694 /nfs/dbraw/zinc/58/06/94/291580694.db2.gz MXDKUZVAOUWFPS-VSRDTVRMSA-N 1 0 497.636 5.178 1 30 biogenic,in-vitro JKEFRO C[C@]1(C2CCCC2)O[C@@]23CC[C@@H]1[C@H]([NH3+])[C@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@H]3CC2(CCCC2)C1 ZINC000085543174 560071117 /nfs/dbraw/zinc/07/11/17/560071117.db2.gz DOHSLMLQLFNDJZ-MTMBXFAUSA-N 1 0 487.728 6.542 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34CC[C@H]5C[C@@H]6CC[C@H]7[C@@H](CO)CC[C@H](C3)[C@@]67[C@@]5(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550058 560071755 /nfs/dbraw/zinc/07/17/55/560071755.db2.gz QUDFXDJPOZPWHQ-ZYBFYOFQSA-N 1 0 475.761 7.351 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@H]3CC[C@H]4C[C@@H]5C[C@H]6C[C@H](O)[C@@H](O)C[C@H]6[C@@H]5[C@@]4(C)[NH2+]3)=CC(C)=C2C1 ZINC000085550010 560071784 /nfs/dbraw/zinc/07/17/84/560071784.db2.gz ULGWAPXLTKGRPW-REHFOBSQSA-N 1 0 465.722 5.930 1 30 biogenic,in-vitro JKEFRO CCCCCCCC[C@H](CC[C@@H](NC1=[NH+]CC=C1)C(=CC(=O)[O-])CNC(N)=[NH2+])Cc1ccccc1 ZINC000085510353 560073996 /nfs/dbraw/zinc/07/39/96/560073996.db2.gz CAXBSLXZFRZPJI-XXDFDFQHSA-N 1 0 480.677 5.255 1 30 biogenic,in-vitro JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)snc2-c1ccc(Br)cc1 ZINC000001546452 562921033 /nfs/dbraw/zinc/92/10/33/562921033.db2.gz UCIDPJLYUKNYFZ-UHFFFAOYSA-N 1 0 459.453 6.783 1 30 in-vivo JKEFRO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+]Cc1ccc(C#N)cc1)CC2 ZINC000001631526 562921836 /nfs/dbraw/zinc/92/18/36/562921836.db2.gz PEHBKWRZINGKCK-QFIPXVFZSA-N 1 0 488.609 5.110 1 30 JKEFRO CC[NH+](CC)CC#CCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 ZINC000001913779 562924195 /nfs/dbraw/zinc/92/41/95/562924195.db2.gz JPSPDRWZQAKCTR-UHFFFAOYSA-N 1 0 453.673 5.720 1 30 JKEFRO C#Cc1ccc2c(c1)sc(-c1ccc(O)cc1)c2C(=O)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000002002844 562924438 /nfs/dbraw/zinc/92/44/38/562924438.db2.gz RYTPYECEXOQEHM-UHFFFAOYSA-N 1 0 481.617 6.351 1 30 JKEFRO C=CCc1cc([C@H](Cc2ccccc2)[NH2+]C(C)C)cc(OCc2ccccc2)c1OCc1ccccc1 ZINC000005957502 562936023 /nfs/dbraw/zinc/93/60/23/562936023.db2.gz JWNPXNFTECCZRN-YTTGMZPUSA-N 1 0 491.675 7.855 1 30 JKEFRO C=CC[N@@H+](C)CCCCCCOc1ccc2c(c1)n(C)nc2-c1ccc(Br)cc1 ZINC000012504009 562960404 /nfs/dbraw/zinc/96/04/04/562960404.db2.gz FNZKIJOTNKEJBF-UHFFFAOYSA-N 1 0 456.428 6.060 1 30 in-vivo JKEFRO C=C(c1ccc(Br)cc1)C1CC[NH+](C2(C)CCN(C(=O)c3c(C)cccc3C)CC2)CC1 ZINC000013474983 562966880 /nfs/dbraw/zinc/96/68/80/562966880.db2.gz ZPSNELIJNCRWKW-UHFFFAOYSA-N 1 0 495.505 6.486 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2ccccc2[C@H](O)C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475807 562967081 /nfs/dbraw/zinc/96/70/81/562967081.db2.gz RAJQVVGUPOWQBU-HHHXNRCGSA-N 1 0 472.564 5.329 1 30 JKEFRO C=CCN(c1ccccc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487346 562967777 /nfs/dbraw/zinc/96/77/77/562967777.db2.gz KDSAKVKHBZUHMM-QCENPCRXSA-N 1 0 485.716 5.966 1 30 JKEFRO C=CCN(c1ccccn1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487341 562967782 /nfs/dbraw/zinc/96/77/82/562967782.db2.gz RHFUWIXPHXRNRE-LMSSTIIKSA-N 1 0 486.704 5.361 1 30 JKEFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)NC45CC6CC(CC(C6)C4)C5)CC3)cc12 ZINC000013553516 562973329 /nfs/dbraw/zinc/97/33/29/562973329.db2.gz OOMJLEPTKROOJB-QMLMGQGISA-N 1 0 488.745 6.148 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[NH2+]Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000013556968 562973856 /nfs/dbraw/zinc/97/38/56/562973856.db2.gz CRYJVGGWOYROFU-YTTGMZPUSA-N 1 0 476.620 6.611 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[N@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556980 562973888 /nfs/dbraw/zinc/97/38/88/562973888.db2.gz GYLVSVBZHCMQES-HKBQPEDESA-N 1 0 464.609 6.216 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c(C)cc1C ZINC000013559853 562975150 /nfs/dbraw/zinc/97/51/50/562975150.db2.gz YAFBWUKWKZZPIF-UHFFFAOYSA-N 1 0 460.578 5.205 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C2CCN(CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585481 562976373 /nfs/dbraw/zinc/97/63/73/562976373.db2.gz BSKYKYIKSBDIDH-LJAQVGFWSA-N 1 0 479.665 5.034 1 30 JKEFRO N#Cc1cccc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)c1 ZINC000013641324 562980080 /nfs/dbraw/zinc/98/00/80/562980080.db2.gz UTJCQPIKWKOHIS-QHCPKHFHSA-N 1 0 466.988 5.917 1 30 JKEFRO C[NH+](C)Cc1ccc(-c2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3s2)cc1 ZINC000013644830 562980567 /nfs/dbraw/zinc/98/05/67/562980567.db2.gz GGKTYOMUUJNCLT-UHFFFAOYSA-N 1 0 453.398 6.947 1 30 JKEFRO COc1cc(Nc2c3sc(-c4csc(C[NH+](C)C)c4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000013644836 562980574 /nfs/dbraw/zinc/98/05/74/562980574.db2.gz YOZHTHVXSATZGT-UHFFFAOYSA-N 1 0 489.453 7.017 1 30 JKEFRO C[NH+](C)CCN(C(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000013648092 562980858 /nfs/dbraw/zinc/98/08/58/562980858.db2.gz DIYGGJYYKNHEOP-UHFFFAOYSA-N 1 0 453.373 6.132 1 30 JKEFRO C=CCNc1cc(N2CCC([NH2+]C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)n1 ZINC000013650774 562981588 /nfs/dbraw/zinc/98/15/88/562981588.db2.gz AMWQLNKXSZNAPR-UHFFFAOYSA-N 1 0 490.602 5.299 1 30 JKEFRO CCCC[NH+](CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC ZINC000013682405 562984175 /nfs/dbraw/zinc/98/41/75/562984175.db2.gz JCUNURGXJBYRFK-UHFFFAOYSA-N 1 0 482.003 6.010 1 30 JKEFRO N#CC1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2Oc2ccccc21 ZINC000013802000 562994241 /nfs/dbraw/zinc/99/42/41/562994241.db2.gz YSXBBQBAUUBKAG-UHFFFAOYSA-N 1 0 458.989 6.019 1 30 JKEFRO N#CC(CCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013802062 562994324 /nfs/dbraw/zinc/99/43/24/562994324.db2.gz ONGBBJHKHVDDDE-UHFFFAOYSA-N 1 0 459.033 6.304 1 30 JKEFRO COc1cc2cc(C(=O)CCC3CC[N+](C)(CC(=O)OC(C)(C)C)CC3)sc2cc1OC ZINC000013818057 562996947 /nfs/dbraw/zinc/99/69/47/562996947.db2.gz RDTZOXACZCTDKX-UHFFFAOYSA-N 1 0 462.632 5.080 1 30 JKEFRO COc1ccc(CC[N@H+](C)CC#CCC[C@](O)(c2ccccc2)C2SCCCS2)cc1OC ZINC000013821809 562997733 /nfs/dbraw/zinc/99/77/33/562997733.db2.gz LBMXYOVJGOCDTD-MHZLTWQESA-N 1 0 485.715 5.046 1 30 JKEFRO CC(C)[NH+](CC#CCCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)C(C)C ZINC000013821761 562997738 /nfs/dbraw/zinc/99/77/38/562997738.db2.gz UVFVPKUHEDLWGK-UHFFFAOYSA-N 1 0 495.754 6.887 1 30 JKEFRO OC1(C2(CCC#CC[NH+]3CCCCC3)SCCCS2)c2ccccc2Sc2ccccc21 ZINC000013821767 562997791 /nfs/dbraw/zinc/99/77/91/562997791.db2.gz VZQQTLKMBKDABR-UHFFFAOYSA-N 1 0 481.752 6.223 1 30 JKEFRO COc1ccc(CC[NH2+][C@@H]2CCC[C@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861391 563002471 /nfs/dbraw/zinc/00/24/71/563002471.db2.gz DUNPNGZZOYBONZ-KNAJXNNHSA-N 1 0 480.649 5.529 1 30 JKEFRO CC[NH+](CC)CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(/N=C\N(C)C)nc2n1 ZINC000013862923 563003113 /nfs/dbraw/zinc/00/31/13/563003113.db2.gz MJVMCMVSWBHPMD-MBTHVWNTSA-N 1 0 474.440 5.364 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090059 563005469 /nfs/dbraw/zinc/00/54/69/563005469.db2.gz FUWJZPWOVMFBAM-WDYNHAJCSA-N 1 0 480.823 8.499 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090056 563005488 /nfs/dbraw/zinc/00/54/88/563005488.db2.gz FUWJZPWOVMFBAM-VMPREFPWSA-N 1 0 480.823 8.499 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014236263 563005639 /nfs/dbraw/zinc/00/56/39/563005639.db2.gz LACZEPCUUVSVFB-WDYNHAJCSA-N 1 0 480.823 8.642 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2ccc[n+](C)c2)C(C)=O)cc1 ZINC000014263521 563005667 /nfs/dbraw/zinc/00/56/67/563005667.db2.gz KUOIDJDESQSLAN-UHFFFAOYSA-N 1 0 481.701 6.780 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(C(=O)N(Cc2cccc[n+]2C)C(C)=O)cc1 ZINC000014263515 563005733 /nfs/dbraw/zinc/00/57/33/563005733.db2.gz UAFNJVZVJIQIAS-UHFFFAOYSA-N 1 0 481.701 6.780 1 30 JKEFRO Cn1c2ccc([C@H]([NH3+])c3cncn3Cc3ccc(C#N)cc3)cc2c(-c2cccc(Cl)c2)cc1=O ZINC000014955759 563007548 /nfs/dbraw/zinc/00/75/48/563007548.db2.gz VCTQLMMESGUDDR-NDEPHWFRSA-N 1 0 479.971 5.023 1 30 JKEFRO Cc1nc2ccccc2n1C1CC[NH+](Cc2ccc(-c3ncc(C#N)cc3-c3ccccc3)cc2)CC1 ZINC000014957986 563008025 /nfs/dbraw/zinc/00/80/25/563008025.db2.gz BGGPIZRMKSCDID-UHFFFAOYSA-N 1 0 483.619 6.783 1 30 JKEFRO N#Cc1cnc(-c2ccc(C[NH2+]Cc3ccc(-c4csnn4)cc3)cc2)c(-c2ccccc2)c1 ZINC000014957966 563008053 /nfs/dbraw/zinc/00/80/53/563008053.db2.gz FWYIMAUKHHHKGK-UHFFFAOYSA-N 1 0 459.578 6.096 1 30 JKEFRO C=CCOC(=O)C1C(=C)[NH2+]C(=C)C(C(=O)OCC=C)C1c1cn(-c2ccccc2)nc1-c1ccco1 ZINC000019800690 563015248 /nfs/dbraw/zinc/01/52/48/563015248.db2.gz MOIBKAJHAYFOCT-NINICGLGSA-N 1 0 485.540 5.666 1 30 JKEFRO Fc1cccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)c1 ZINC000022926849 563017768 /nfs/dbraw/zinc/01/77/68/563017768.db2.gz VTGZPWMFTWGIQB-IBGZPJMESA-N 1 0 450.398 5.026 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)CCc3ccccc3)c2)C[C@H]1C ZINC000022928129 563018171 /nfs/dbraw/zinc/01/81/71/563018171.db2.gz XMYOENPYRITJKJ-UALAUUDGSA-N 1 0 497.683 5.377 1 30 JKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1 ZINC000022935394 563018898 /nfs/dbraw/zinc/01/88/98/563018898.db2.gz KIHMJDSKWULNPW-VWNXMTODSA-N 1 0 498.046 5.158 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)N(CCC)CCC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000022938803 563019329 /nfs/dbraw/zinc/01/93/29/563019329.db2.gz PEOYUWUCKZVWCZ-UQARTHHBSA-N 1 0 477.693 5.627 1 30 JKEFRO c1nc(CCCNC(NCCC[C@H](c2ccccc2)c2ccccn2)=[NH+]C2CCCCC2)c[nH]1 ZINC000026180517 563023741 /nfs/dbraw/zinc/02/37/41/563023741.db2.gz HUIGNMKFYBTAHZ-AREMUKBSSA-N 1 0 458.654 5.218 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000026743863 563034846 /nfs/dbraw/zinc/03/48/46/563034846.db2.gz CFWRGFJCHUHGTL-WENCSYSZSA-N 1 0 463.666 5.284 1 30 JKEFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(c1cccc(NC(=O)c3ccc(N=[N+]=[N-])cc3)c1)[C@@H](C)N2 ZINC000026937737 563037552 /nfs/dbraw/zinc/03/75/52/563037552.db2.gz VMZMREGAPOZWDT-CYBMUJFWSA-N 1 0 485.508 5.361 1 30 JKEFRO C[NH+](C)CCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)cccc3c(=O)c21 ZINC000027083736 563039135 /nfs/dbraw/zinc/03/91/35/563039135.db2.gz VGCZGVRQTKKKQA-YFJSACFQSA-N 1 0 476.835 5.959 1 30 JKEFRO CSCCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091786 563039423 /nfs/dbraw/zinc/03/94/23/563039423.db2.gz JONJLNYORGMBGE-QXPQEDMOSA-N 1 0 495.859 6.471 1 30 JKEFRO CCCC/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091626 563039516 /nfs/dbraw/zinc/03/95/16/563039516.db2.gz LHTNEQQAJRLEEK-GKSOTIHOSA-N 1 0 462.899 6.230 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096080 563039686 /nfs/dbraw/zinc/03/96/86/563039686.db2.gz ACSASUOBKIUETQ-YFMMNMFTSA-N 1 0 491.941 5.382 1 30 JKEFRO CCCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096102 563039702 /nfs/dbraw/zinc/03/97/02/563039702.db2.gz NUDVBDVEVKZRKI-LRNUDVLQSA-N 1 0 463.792 6.518 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099854 563039829 /nfs/dbraw/zinc/03/98/29/563039829.db2.gz CHFBYNGCFHICKH-WLZXMFKKSA-N 1 0 491.941 5.382 1 30 JKEFRO O=C(Nc1cccnc1)[C@@H](Cc1ccc2ccccc2c1)NC(NC1CCCCC1)=[NH+]C1CCCCC1 ZINC000027185353 563040869 /nfs/dbraw/zinc/04/08/69/563040869.db2.gz RVNSDGPQJXGOSB-GDLZYMKVSA-N 1 0 497.687 5.985 1 30 JKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(OCc2ccccc2)c1 ZINC000027526142 563045543 /nfs/dbraw/zinc/04/55/43/563045543.db2.gz ITEIJPRCBDNODZ-VWLOTQADSA-N 1 0 475.032 6.290 1 30 JKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OCc1ccccc1 ZINC000027526146 563045565 /nfs/dbraw/zinc/04/55/65/563045565.db2.gz ADQMDQVZOSPWJP-DEOSSOPVSA-N 1 0 475.032 6.290 1 30 JKEFRO COc1ccc(C#Cc2ccc(N(C)C)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704535 563049422 /nfs/dbraw/zinc/04/94/22/563049422.db2.gz LWWOECJXXADQAP-HSZRJFAPSA-N 1 0 486.656 5.284 1 30 JKEFRO COc1ccc(C#Cc2ccc(F)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027719118 563050120 /nfs/dbraw/zinc/05/01/20/563050120.db2.gz FEDZADTVMMVUDG-OAQYLSRUSA-N 1 0 461.577 5.357 1 30 JKEFRO CCCC[N@H+](CCc1ccc(OC)c(OC)c1)[C@@H](C)Cc1cc(OC)ccc1C#Cc1ccccc1 ZINC000027723064 563050366 /nfs/dbraw/zinc/05/03/66/563050366.db2.gz MWQGDOSEWQWPLX-VWLOTQADSA-N 1 0 485.668 6.388 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@@H](C)[N@H+](C)CCc2cccc(Cl)c2Cl)c1 ZINC000027725323 563050487 /nfs/dbraw/zinc/05/04/87/563050487.db2.gz NQFBYTKOIYSFMD-HXUWFJFHSA-N 1 0 452.425 6.507 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(C[C@H](C)[N@H+](C)CCc2ccc(Cl)c(Cl)c2)c1 ZINC000027729010 563050575 /nfs/dbraw/zinc/05/05/75/563050575.db2.gz NZKUWWPTVYTFEI-FQEVSTJZSA-N 1 0 452.425 6.507 1 30 JKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1cc(Cl)cc(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028117323 563056687 /nfs/dbraw/zinc/05/66/87/563056687.db2.gz JVJBXOQXYSODCF-JOCHJYFZSA-N 1 0 481.427 6.389 1 30 JKEFRO C[NH+](C)CC[C@H](CNC(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000028118100 563056705 /nfs/dbraw/zinc/05/67/05/563056705.db2.gz NQSBVOSOIXBYRP-JOCHJYFZSA-N 1 0 464.972 5.875 1 30 JKEFRO C[NH+]1CCC(CNC(=O)Cc2cc(Cl)cc(Cl)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1 ZINC000028124931 563056936 /nfs/dbraw/zinc/05/69/36/563056936.db2.gz JHQDXCQYPAJOOW-UHFFFAOYSA-N 1 0 492.450 5.854 1 30 JKEFRO CC[NH+](CC)Cc1cc(Nc2cc(C(F)(F)F)nc(NC(=N)Nc3ccccc3)n2)ccc1OC ZINC000028256225 563059177 /nfs/dbraw/zinc/05/91/77/563059177.db2.gz WFTBXBRRXXGPBM-UHFFFAOYSA-N 1 0 487.530 5.148 1 30 JKEFRO N#Cc1c2ccccc2[nH]c1NCCC[NH2+]Cc1cc(Br)cc(Br)c1 ZINC000028365189 563061925 /nfs/dbraw/zinc/06/19/25/563061925.db2.gz XSCYEHGXAVTZHT-UHFFFAOYSA-N 1 0 462.189 5.156 1 30 JKEFRO C=C(C)CC[N@H+]1[C@@H]2CC[C@H]1CC(=C(c1ccc(C(=O)NCC)cc1)c1cccc(C(C)=O)c1)C2 ZINC000028383113 563063017 /nfs/dbraw/zinc/06/30/17/563063017.db2.gz BNEJMAVUXISIQN-HNRBIFIRSA-N 1 0 456.630 6.034 1 30 JKEFRO N#Cc1cccc(-c2ccc(CN(CC[NH+]3CCCC3)C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000028529805 563068528 /nfs/dbraw/zinc/06/85/28/563068528.db2.gz GIOCKCZZIGNDMZ-UHFFFAOYSA-N 1 0 493.438 6.662 1 30 JKEFRO N#Cc1cccc([C@]23C[C@H]2[C@@H](N(CC[NH+]2CCCC2)C(=O)Nc2cc(Cl)cc(Cl)c2)CC3)c1 ZINC000028572705 563071442 /nfs/dbraw/zinc/07/14/42/563071442.db2.gz ZZNTUEIYDXJFLU-GNKBHMEESA-N 1 0 483.443 5.915 1 30 JKEFRO C[C@H]1CCC[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649850 563073656 /nfs/dbraw/zinc/07/36/56/563073656.db2.gz MREHXEUMQYTOBY-DQTFBVGBSA-N 1 0 495.042 6.179 1 30 JKEFRO CON=c1nc[nH]c2c1[n+](CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)cn2CCC#N ZINC000028816584 563079595 /nfs/dbraw/zinc/07/95/95/563079595.db2.gz NSHSMSAMJWJONA-PHDONUKXSA-N 1 0 491.704 6.751 1 30 JKEFRO COc1cc(OC)c(N2CCC([NH+]3CCCCC3)CC2)cc1C(=O)/C=C/c1ccccc1Cl ZINC000028871376 563084206 /nfs/dbraw/zinc/08/42/06/563084206.db2.gz XHRDJBDBGRHBGS-ZHACJKMWSA-N 1 0 469.025 5.708 1 30 JKEFRO Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@H](c2ccc(Cl)cc2)C(C)C)CC1 ZINC000029388549 563101503 /nfs/dbraw/zinc/10/15/03/563101503.db2.gz QVVUBPXTGZZTIW-VWLOTQADSA-N 1 0 452.042 5.452 1 30 JKEFRO OC(c1ccccc1)(c1ccccc1)C1(CCC#CC[NH+]2CCCCC2)SCCCS1 ZINC000029393027 563101942 /nfs/dbraw/zinc/10/19/42/563101942.db2.gz PHCXWLKZJCOXKF-UHFFFAOYSA-N 1 0 451.701 5.758 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029406498 563102936 /nfs/dbraw/zinc/10/29/36/563102936.db2.gz YKOUSPHUKOKEPW-SSEXGKCCSA-N 1 0 454.614 6.303 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[N@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029408985 563103013 /nfs/dbraw/zinc/10/30/13/563103013.db2.gz SGCGOFLHXMRAON-JGCGQSQUSA-N 1 0 478.636 6.259 1 30 JKEFRO CCN(CC)C(=O)c1ccc(/C(=[NH+]/c2ccccc2)N2CCN(Cc3ccccc3)CC2)cc1 ZINC000029465177 563104108 /nfs/dbraw/zinc/10/41/08/563104108.db2.gz SLVGJAXBPPQVGI-HYOGKJQXSA-N 1 0 454.618 5.065 1 30 JKEFRO CCCN(CCC)C(=O)c1ccc(/C(=N/c2ccccc2Cl)N2CC[NH+](CC)CC2)cc1 ZINC000029465425 563104174 /nfs/dbraw/zinc/10/41/74/563104174.db2.gz SRQHPTXBSXORHX-FVDSYPCUSA-N 1 0 455.046 5.318 1 30 JKEFRO N#CC1(c2ccccc2)CCC([NH+]2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000029562440 563107118 /nfs/dbraw/zinc/10/71/18/563107118.db2.gz WTDWBVPUFBQSRF-UHFFFAOYSA-N 1 0 489.667 6.365 1 30 JKEFRO CCC[C@@](C#N)(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000032274538 563109668 /nfs/dbraw/zinc/10/96/68/563109668.db2.gz ANIBQGFJJVLYNS-MHZLTWQESA-N 1 0 454.611 5.237 1 30 JKEFRO C=C1[NH2+]C(=C)C(C(=O)OCCCCCCCC)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OCC ZINC000034802506 563116106 /nfs/dbraw/zinc/11/61/06/563116106.db2.gz KTPUGBNEQXUNRV-QVDHCRFMSA-N 1 0 458.555 6.137 1 30 JKEFRO C[NH+](C)CC/C=N/[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000034804096 563116322 /nfs/dbraw/zinc/11/63/22/563116322.db2.gz DMDOKFVLDOQFCF-HUDRSLDESA-N 1 0 459.434 5.104 1 30 JKEFRO O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCCCC1)c1ccc(F)cc1 ZINC000034804205 563116398 /nfs/dbraw/zinc/11/63/98/563116398.db2.gz CZLVMWKYTYQCCO-NRFANRHFSA-N 1 0 490.463 6.139 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3ccc(F)c4ccccc34)CC1)CC2 ZINC000035802683 563120448 /nfs/dbraw/zinc/12/04/48/563120448.db2.gz WEFTWELGBUDFFL-GXDHUFHOSA-N 1 0 495.642 6.030 1 30 JKEFRO C=CC[N@H+]1CC[C@@H](Cc2ccc(F)cc2)C[C@@H]1CCCNC(=O)Nc1cc(C(C)=O)cc(C(C)=O)c1 ZINC000036093280 563122176 /nfs/dbraw/zinc/12/21/76/563122176.db2.gz UHVITKONHRHSFJ-FIPFOOKPSA-N 1 0 493.623 5.642 1 30 JKEFRO CCCCCCCC(=O)N(CC[NH+](C)C)[C@H](C)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 ZINC000036184724 563123735 /nfs/dbraw/zinc/12/37/35/563123735.db2.gz RCEJKWYAEQUHQF-OAQYLSRUSA-N 1 0 480.628 5.337 1 30 JKEFRO CCCCCCCCCC[NH2+][C@@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330953 563126073 /nfs/dbraw/zinc/12/60/73/563126073.db2.gz OZNHRYSPMWXMET-LJAQVGFWSA-N 1 0 479.753 8.527 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157408 563132771 /nfs/dbraw/zinc/13/27/71/563132771.db2.gz FAFBWLNTIBYOSQ-IZLXSDGUSA-N 1 0 466.796 8.109 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157407 563132776 /nfs/dbraw/zinc/13/27/76/563132776.db2.gz FAFBWLNTIBYOSQ-WUFINQPMSA-N 1 0 466.796 8.109 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157449 563132778 /nfs/dbraw/zinc/13/27/78/563132778.db2.gz BCWRLEXSMMOTFY-IAPPQJPRSA-N 1 0 496.778 7.362 1 30 JKEFRO CCCCCCCCCCCCOC[C@@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157495 563132824 /nfs/dbraw/zinc/13/28/24/563132824.db2.gz IHRPMDINHBPZNL-VSGBNLITSA-N 1 0 482.795 7.345 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCCCC[n+]2ccsc2)C1 ZINC000038157489 563132844 /nfs/dbraw/zinc/13/28/44/563132844.db2.gz PRUVSTOYDUIQNL-KYJUHHDHSA-N 1 0 494.850 8.889 1 30 JKEFRO CCCCCCCCCCCCOC[C@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157494 563132852 /nfs/dbraw/zinc/13/28/52/563132852.db2.gz IHRPMDINHBPZNL-WUFINQPMSA-N 1 0 482.795 7.345 1 30 JKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157475 563132866 /nfs/dbraw/zinc/13/28/66/563132866.db2.gz IEMXPNWKCXZPCS-FQLXRVMXSA-N 1 0 496.822 7.735 1 30 JKEFRO N#Cc1cccc(-c2ccc(C3(CCC(=O)Nc4ccc(F)c(F)c4)CC[NH+](C4CCC4)CC3)cc2)c1 ZINC000038157890 563132938 /nfs/dbraw/zinc/13/29/38/563132938.db2.gz LQOOLGDBAONFAP-UHFFFAOYSA-N 1 0 499.605 6.808 1 30 JKEFRO N#Cc1c2cc(O)ccc2n(Cc2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(O)cc1 ZINC000038456231 563134525 /nfs/dbraw/zinc/13/45/25/563134525.db2.gz WFLWMAKFIUHTIN-UHFFFAOYSA-N 1 0 467.569 5.504 1 30 JKEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/O[C@@H](C)CN1CCCCc3nc(C)c(C)cc31)C2 ZINC000038797116 563135451 /nfs/dbraw/zinc/13/54/51/563135451.db2.gz ONWRSYTXRMDGJN-SNZJCPOJSA-N 1 0 491.724 5.590 1 30 JKEFRO CCc1cc2c(nc1CC)CC[N@H+](CC/C(C)=N/O[C@@H](C)CN1CCCc3nc(C)c(C)cc31)C2 ZINC000038797118 563135479 /nfs/dbraw/zinc/13/54/79/563135479.db2.gz IWIZMRVPDAFHDC-BVHMBLIXSA-N 1 0 477.697 5.200 1 30 JKEFRO CC(C)[C@@H]1CN(C2=CC[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H]([C@H](C)[NH+](C)C)[C@@]5(C)CC[C@@H]43)C2=O)C1=O ZINC000039145239 563136241 /nfs/dbraw/zinc/13/62/41/563136241.db2.gz IVYPSBIZZDNZBC-JUFXZFBXSA-N 1 0 454.699 5.383 1 30 JKEFRO Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCCN5CC[NH+](C)CC5)c(C)cc43)sc2c1 ZINC000040409448 563140552 /nfs/dbraw/zinc/14/05/52/563140552.db2.gz KEVHVTUNSXEPEA-UHFFFAOYSA-N 1 0 486.645 5.093 1 30 JKEFRO C[N@@H+]1C[C@H](c2ccccc2)[C@]2(CCC/C(=C\c3ccccc3)C2=O)[C@@]12c1cccc3cccc(c13)C2=O ZINC000040422097 563141777 /nfs/dbraw/zinc/14/17/77/563141777.db2.gz YQZLKWSBUMZDDS-SIXCJEIGSA-N 1 0 483.611 6.784 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@H]5CCC[NH2+]5)sc43)cc2Cl)c1 ZINC000040430005 563143543 /nfs/dbraw/zinc/14/35/43/563143543.db2.gz FNYHTKUCTLSINN-GOSISDBHSA-N 1 0 478.980 5.910 1 30 JKEFRO CC[N+]1=C(N=c2sc3cc(Cl)ccc3n2C)SC(=C2C=Cc3ccccc3N2C)C1=O ZINC000040763089 563147888 /nfs/dbraw/zinc/14/78/88/563147888.db2.gz YBGWBMNGYQZJDG-ZZEZOPTASA-N 1 0 468.027 5.337 1 30 JKEFRO N#Cc1cc(-c2cccs2)ccc1N1CCc2c1[nH+]ccc2-n1ccc(-c2nccs2)n1 ZINC000040847571 563149445 /nfs/dbraw/zinc/14/94/45/563149445.db2.gz IUBYARQITZJLPM-UHFFFAOYSA-N 1 0 452.568 5.685 1 30 JKEFRO COc1ccc(C[NH+](C)C)cc1-c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1 ZINC000040936222 563157891 /nfs/dbraw/zinc/15/78/91/563157891.db2.gz GQKHMFJDTFXZNM-UHFFFAOYSA-N 1 0 467.598 6.439 1 30 JKEFRO C[NH+](C)CCn1cc(CNc2cc(Cl)c3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3c2)nn1 ZINC000040938365 563158498 /nfs/dbraw/zinc/15/84/98/563158498.db2.gz HFVHWFLQYARJNQ-UHFFFAOYSA-N 1 0 499.381 5.061 1 30 JKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCOC[C@@H]2F)C1 ZINC000040951302 563159616 /nfs/dbraw/zinc/15/96/16/563159616.db2.gz YWPTTYPLPQAACL-JKBKZWBZSA-N 1 0 498.483 5.252 1 30 JKEFRO COc1cc2c(cc1OCC[NH+]1CCCCC1)ncc(C#N)c2Nc1nc2ccccc2s1 ZINC000040977417 563162279 /nfs/dbraw/zinc/16/22/79/563162279.db2.gz BDPBWWCKNLXGPY-UHFFFAOYSA-N 1 0 459.575 5.333 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@H](COCCCC[N+](C)(C)C)OCC ZINC000042784563 563162685 /nfs/dbraw/zinc/16/26/85/563162685.db2.gz QOWYDHLTIQZRNQ-MUUNZHRXSA-N 1 0 458.792 7.392 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@H](COCCCC[n+]1ccccc1)OCC ZINC000042784633 563162689 /nfs/dbraw/zinc/16/26/89/563162689.db2.gz AOSUQYQPEFGRPR-SSEXGKCCSA-N 1 0 478.782 7.674 1 30 JKEFRO CCCCCCCCCCCC[N+](C)(C)CCCNC(=O)CCCCCCCCCCS ZINC000042852303 563162948 /nfs/dbraw/zinc/16/29/48/563162948.db2.gz BZLTWZXPHIFAGI-UHFFFAOYSA-O 1 0 471.860 7.931 1 30 JKEFRO CCCCCCCCCCCCCCCCCC(=O)Oc1c(OC)cc2cc[nH+]c3ccn(C)c1c23 ZINC000042875921 563163033 /nfs/dbraw/zinc/16/30/33/563163033.db2.gz BZTPTJCZDWPFNV-UHFFFAOYSA-N 1 0 494.720 8.902 1 30 JKEFRO C[C@@H](O[C@H]1CN2C(=O)C[C@@H]([NH3+])[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043201019 563168518 /nfs/dbraw/zinc/16/85/18/563168518.db2.gz OYLDAIRMYZMDRZ-FLUUBVBTSA-N 1 0 490.419 5.035 1 30 JKEFRO C[C@@H](O[C@H]1CN2C(=O)C[C@H]([NH3+])[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000043201020 563168522 /nfs/dbraw/zinc/16/85/22/563168522.db2.gz OYLDAIRMYZMDRZ-KKJIBFDYSA-N 1 0 490.419 5.035 1 30 JKEFRO CCCCCCCOc1ccc(Oc2c(OC)cc(N[C@H](C)CCC[NH3+])c3nccc(C)c32)cc1 ZINC000043259931 563169004 /nfs/dbraw/zinc/16/90/04/563169004.db2.gz VSNLYWALRMPMNI-JOCHJYFZSA-N 1 0 479.665 7.233 1 30 JKEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000043328003 563169538 /nfs/dbraw/zinc/16/95/38/563169538.db2.gz CLKPHAQAUVERIL-UIOOFZCWSA-N 1 0 457.703 5.365 1 30 JKEFRO CCCCCCCCCCCCC[C@@H]1OC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000043366014 563169633 /nfs/dbraw/zinc/16/96/33/563169633.db2.gz JAXLMVAWFOXCLE-AOYPEHQESA-N 1 0 468.724 6.582 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043366040 563169653 /nfs/dbraw/zinc/16/96/53/563169653.db2.gz ANXWNDVKXKVIJB-SXOMAYOGSA-N 1 0 480.779 7.636 1 30 JKEFRO CCCCCCCCCCn1c(=O)ccc2c1CCC[C@H]2[NH2+]CCc1ccc(Cl)c(Cl)c1 ZINC000043362160 563169655 /nfs/dbraw/zinc/16/96/55/563169655.db2.gz GYYSGASXMWPXSL-RUZDIDTESA-N 1 0 477.520 7.506 1 30 JKEFRO I/C=C/CCC[P+](c1ccccc1)(C1CCCCC1)C1CCCCC1 ZINC000043443145 563170024 /nfs/dbraw/zinc/17/00/24/563170024.db2.gz RKMGMNGIKIEJRB-YBFXNURJSA-N 1 0 469.411 7.724 1 30 JKEFRO CCCCCCCCCCCCCC[N@H+](CCO)C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 ZINC000043574799 563170536 /nfs/dbraw/zinc/17/05/36/563170536.db2.gz VLXCVCBNOBWEND-RSFKBIFASA-N 1 0 499.733 5.378 1 30 JKEFRO CCCCCCCCCCCCCCCC[NH+]1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)CC1 ZINC000043640858 563170828 /nfs/dbraw/zinc/17/08/28/563170828.db2.gz SSMJVIDPXPUXJL-UHFFFAOYSA-N 1 0 484.729 7.041 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@@H](O)c1ccc(O)cc1 ZINC000043706381 563171009 /nfs/dbraw/zinc/17/10/09/563171009.db2.gz CLNWNLAQIZVCHW-YTMVLYRLSA-N 1 0 474.730 6.488 1 30 JKEFRO CCCCCCCCCCCCCCCCS(=O)(=O)NCCCCCCCCCCCC[NH3+] ZINC000044220631 563171937 /nfs/dbraw/zinc/17/19/37/563171937.db2.gz DRICMODFOSKZCN-UHFFFAOYSA-N 1 0 488.867 8.247 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3nc4ccccc4s3)CC1)CC2 ZINC000045168693 563173839 /nfs/dbraw/zinc/17/38/39/563173839.db2.gz WICRDOQRDJURED-VAWYXSNFSA-N 1 0 484.669 5.347 1 30 JKEFRO Cc1cccc2[nH]c(-c3cccc(-c4cccc(C[NH+]5CCN(c6ccc(C#N)cn6)CC5)c4)c3)nc21 ZINC000045189918 563175399 /nfs/dbraw/zinc/17/53/99/563175399.db2.gz BQOYTELCLIHHET-UHFFFAOYSA-N 1 0 484.607 5.794 1 30 JKEFRO CC(C)c1ccc2[nH]c(C(=O)NC3CCC([N@@H+]4CCCc5ccc(C#N)cc5C4)CC3)cc2c1 ZINC000045190873 563175705 /nfs/dbraw/zinc/17/57/05/563175705.db2.gz CJEAGCWGMBJROR-UHFFFAOYSA-N 1 0 454.618 5.652 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cc4cccc(Cl)c4[nH]3)CC1)CC2 ZINC000045192235 563176158 /nfs/dbraw/zinc/17/61/58/563176158.db2.gz UBKRSTAXBGMAFF-UHFFFAOYSA-N 1 0 475.036 5.472 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3cccc(-c4ccc(F)cc4)c3)CC1)CC2 ZINC000045195403 563177410 /nfs/dbraw/zinc/17/74/10/563177410.db2.gz VUWRAEIFORGGEZ-UHFFFAOYSA-N 1 0 495.642 6.144 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@@H+](CCCn1c3cnccc3nc1-c1ccc3ccccc3c1)CC2 ZINC000045202716 563179018 /nfs/dbraw/zinc/17/90/18/563179018.db2.gz SPWSADJQRHPLPO-UHFFFAOYSA-N 1 0 457.581 5.614 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5c(cccc5C)[nH]4)cc3)c2)C1 ZINC000045202964 563179060 /nfs/dbraw/zinc/17/90/60/563179060.db2.gz FBGNVAWWPFAQRL-HSZRJFAPSA-N 1 0 480.612 5.939 1 30 JKEFRO Cc1c[nH]c2ccc(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)cc12 ZINC000045228606 563180538 /nfs/dbraw/zinc/18/05/38/563180538.db2.gz ZLAJGXWDQDHBOI-IZZDOVSWSA-N 1 0 480.656 5.527 1 30 JKEFRO N#CCCN1CC[NH+](Cc2cccc(-c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cc3)c2)CC1 ZINC000045229724 563180927 /nfs/dbraw/zinc/18/09/27/563180927.db2.gz UBWMTECLQRUGFK-UHFFFAOYSA-N 1 0 489.545 5.947 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3ccc4[nH]ccc4c3)CC1)CC2 ZINC000045229627 563180975 /nfs/dbraw/zinc/18/09/75/563180975.db2.gz GUQCYSCRHDVYQX-BJMVGYQFSA-N 1 0 466.629 5.219 1 30 JKEFRO CCOc1ccc(Nc2c(C)c(NC3CCC([NH2+]Cc4ccccc4)CC3)c(C#N)c3ccnn32)cc1 ZINC000045244875 563181443 /nfs/dbraw/zinc/18/14/43/563181443.db2.gz JGJYMHQRZFBZRE-UHFFFAOYSA-N 1 0 494.643 6.170 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CC[NH+](C(C)C)CC2)c1 ZINC000045261732 563183379 /nfs/dbraw/zinc/18/33/79/563183379.db2.gz YTAXZQBKZAMFER-UHFFFAOYSA-N 1 0 454.578 5.273 1 30 JKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(F)cc3)[NH2+][C@H](c3ccc(F)cc3)[C@@H]2C)n1 ZINC000045283856 563183523 /nfs/dbraw/zinc/18/35/23/563183523.db2.gz OWWLUJSBBXPFQJ-DOMHNJOFSA-N 1 0 484.572 5.407 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCN(OC(=O)C(C)(C)C)CC1 ZINC000045290176 563184842 /nfs/dbraw/zinc/18/48/42/563184842.db2.gz OVELCOBTBDZAMT-FNORWQNLSA-N 1 0 486.620 5.012 1 30 JKEFRO N#Cc1ccc(N2CC[NH+](Cc3ccc(-c4ccc(-c5nc6cc(F)ccc6[nH]5)s4)cc3)CC2)nc1 ZINC000045303030 563186986 /nfs/dbraw/zinc/18/69/86/563186986.db2.gz CFPGPRLVVMRNCU-UHFFFAOYSA-N 1 0 494.599 5.686 1 30 JKEFRO O=C(C=Cc1cccc(F)c1)NC1CCC(CC[N@@H+]2CCc3ccc(-c4cnccn4)cc3CC2)CC1 ZINC000045335867 563190160 /nfs/dbraw/zinc/19/01/60/563190160.db2.gz NJXOFKJHZVVRGP-IZZDOVSWSA-N 1 0 498.646 6.302 1 30 JKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000045365960 563193019 /nfs/dbraw/zinc/19/30/19/563193019.db2.gz ZYZSPELNBSUFDD-QQNWGBJXSA-N 1 0 477.626 5.649 1 30 JKEFRO CCCCS(=O)(=O)O[C@@H](C[C@@H]1CCC[C@H](CC(=O)c2ccccc2)[N@@H+]1C)c1ccccc1 ZINC000045390872 563195071 /nfs/dbraw/zinc/19/50/71/563195071.db2.gz NLIMEOCXLLFNED-USZFVNFHSA-N 1 0 457.636 5.390 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3c(/C=C/CC[NH+]4CCOCC4)cccc32)c(Cl)cc1Cl ZINC000049068310 563200962 /nfs/dbraw/zinc/20/09/62/563200962.db2.gz HXCCICBZAOSHPL-GORDUTHDSA-N 1 0 483.399 5.901 1 30 JKEFRO O=C(/C=C/c1ccc(C[N@@H+]2CCC[C@@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)c(F)c1)NO ZINC000049068915 563201033 /nfs/dbraw/zinc/20/10/33/563201033.db2.gz WACGNBTYNJLDBB-SERSOLAASA-N 1 0 469.560 5.872 1 30 JKEFRO CC(C)(C)c1[nH]c2ccccc2c1[C@@H]1CCC[N@H+](Cc2ccc(/C=C/C(=O)NO)cc2Cl)C1 ZINC000049087918 563201635 /nfs/dbraw/zinc/20/16/35/563201635.db2.gz SARLJYCGRBSBIR-VSFZPWCASA-N 1 0 466.025 6.017 1 30 JKEFRO CCCCCCCC[C@@H](O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049775512 563203533 /nfs/dbraw/zinc/20/35/33/563203533.db2.gz WVVBOYLUIZSAQG-CPBNMZIRSA-N 1 0 467.738 7.035 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H](c1cccc(OC(=O)N(C)C)c1)[N@H+](C)Cc1ccccc1 ZINC000049777116 563203564 /nfs/dbraw/zinc/20/35/64/563203564.db2.gz CXERAUPCOHRKQP-HKBQPEDESA-N 1 0 494.764 9.011 1 30 JKEFRO CCCCCCCCCCCCN1C(=O)CSC12CCC(C(=O)[C@H]([NH3+])Cc1ccccc1)CC2 ZINC000049888700 563204724 /nfs/dbraw/zinc/20/47/24/563204724.db2.gz XXFVQWPLGWDJJA-QIFBUILRSA-N 1 0 486.766 6.508 1 30 JKEFRO COc1cc(N2CC[NH+](CC(C)C)CC2)ccc1Nc1nc2[nH]ccc2c(Nc2ccccc2C#N)n1 ZINC000053190791 563205211 /nfs/dbraw/zinc/20/52/11/563205211.db2.gz HUMUNFMWVZIXCU-UHFFFAOYSA-N 1 0 496.619 5.103 1 30 JKEFRO O=C(Nc1ccccc1)O/N=C(/[C@H](C[N@@H+]1CCc2ccccc2C1)C1CCCCC1)C1CCCCC1 ZINC000058534191 563206929 /nfs/dbraw/zinc/20/69/29/563206929.db2.gz NLODKTVSVGPPGJ-IJONZHQUSA-N 1 0 487.688 7.426 1 30 JKEFRO C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH2+]CCO)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058591123 563208128 /nfs/dbraw/zinc/20/81/28/563208128.db2.gz HCDMYGHVGDBONW-VFUWXHBOSA-N 1 0 485.797 6.587 1 30 JKEFRO C=C(C[NH2+]CCO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058591714 563208173 /nfs/dbraw/zinc/20/81/73/563208173.db2.gz OHVYRRNDSVHUII-MOFGVCBJSA-N 1 0 499.780 5.767 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2cc3c(Cl)cccc3cc21 ZINC000059796701 563209232 /nfs/dbraw/zinc/20/92/32/563209232.db2.gz WTAIRBBYMMABSC-SSEXGKCCSA-N 1 0 468.125 8.923 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1c2ccccc2c(Cl)c2ccccc21 ZINC000059816845 563209241 /nfs/dbraw/zinc/20/92/41/563209241.db2.gz ZTIABOXMEYUPHO-MUUNZHRXSA-N 1 0 468.125 8.923 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc43)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823578 717116334 /nfs/dbraw/zinc/11/63/34/717116334.db2.gz FQWZRNPBLVNHLU-WBCMZBSUSA-N 1 0 493.627 5.724 1 30 JKEFRO C/C(=N\OC(=O)[C@@H]1CCC[N+]1(C)C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000084690282 717136136 /nfs/dbraw/zinc/13/61/36/717136136.db2.gz GDONZGQKEFHOMZ-WDXBBWRKSA-N 1 0 455.663 5.292 1 30 JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3ccc(Cl)cc3)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823564 717115629 /nfs/dbraw/zinc/11/56/29/717115629.db2.gz HPVPSGZUWGCHEV-KAIUPZRDSA-N 1 0 478.012 5.224 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COCCCCCC[N+]2(C)C=CN=C2)C1 ZINC000038157425 717125643 /nfs/dbraw/zinc/12/56/43/717125643.db2.gz FKGFORWRMLUHHT-MYABOAQRSA-N 1 0 463.771 8.019 1 30 JKEFRO CCCCCCCCCCCCCC[C@H]1CO[C@H](COCCCCCC[N+]2(C)C=CN=C2)C1 ZINC000038157424 717125698 /nfs/dbraw/zinc/12/56/98/717125698.db2.gz FKGFORWRMLUHHT-TUPFJZFKSA-N 1 0 463.771 8.019 1 30 JKEFRO C[N+]1(CCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccc(C#N)c4)C[C@@H]3C2)CCCC1 ZINC000064277736 717132308 /nfs/dbraw/zinc/13/23/08/717132308.db2.gz BOLCLYGRTLXBTG-ZQIDGUAPSA-O 1 0 496.050 5.935 1 30 JKEFRO CCCCCCCCCCCCCCCCCCCCCCCC(=O)N1CC[N+](C)(C)CC1 ZINC000072104640 717133538 /nfs/dbraw/zinc/13/35/38/717133538.db2.gz CBMHQOCLWJOCKX-UHFFFAOYSA-N 1 0 465.831 8.507 1 30 JKEFRO CCCCCCCCCCCC(=O)c1ncc(CCCS(=O)(=O)CCC[N+](C)(C)C)o1 ZINC000073224140 717134355 /nfs/dbraw/zinc/13/43/55/717134355.db2.gz WZXVRKUJCWITIA-UHFFFAOYSA-N 1 0 457.701 5.222 1 30 JKEFRO CCCCCCCCCC[N+](C)(C)Cc1cc(OC)c2c(c1)C(=O)c1cc(OC)cc(OC)c1C2=O ZINC000084740111 717136343 /nfs/dbraw/zinc/13/63/43/717136343.db2.gz BZKMHVODHDTANC-UHFFFAOYSA-N 1 0 496.668 6.205 1 30 JKEFRO C[N+]1(CCOCc2ccccc2)[C@@H]2CC[C@H]1C[C@H](CC(C#N)(c1ccccc1)c1ccccc1)C2 ZINC000102974150 717146082 /nfs/dbraw/zinc/14/60/82/717146082.db2.gz SLBVQHAXBVZJFE-ZQMPMARWSA-N 1 0 465.661 6.491 1 30 JKEFRO CC(C)(C)c1cc(NC(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1 ZINC000103290278 717146616 /nfs/dbraw/zinc/14/66/16/717146616.db2.gz OCLIXQDGMSAKMJ-HJODHZIISA-O 1 0 496.672 5.290 1 30 JKEFRO CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccc(Cl)cc1Cl ZINC000169337889 717155818 /nfs/dbraw/zinc/15/58/18/717155818.db2.gz OPLAMPOBGDFNTM-UHFFFAOYSA-N 1 0 457.594 9.831 1 30 JKEFRO C=C[C@@H]1C[N+]2(CC(=O)c3cccc4ccccc43)CC[C@@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000169348291 717155826 /nfs/dbraw/zinc/15/58/26/717155826.db2.gz FQWZRNPBLVNHLU-WGRICNGOSA-N 1 0 493.627 5.724 1 30 JKEFRO C=C[C@@H]1C[N@+]2(CC(=O)c3ccc(Cl)cc3)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000253654957 717167206 /nfs/dbraw/zinc/16/72/06/717167206.db2.gz HPVPSGZUWGCHEV-NPBPBAIISA-N 1 0 478.012 5.224 1 30 JKEFRO CC#Cc1ccc(-c2ccc(C(=O)[C@@H]3CC[C@@]4(CNC(=[NH2+])NC)C=C[C@H]5CCC[C@]53C4)s2)s1 ZINC000085592345 560065860 /nfs/dbraw/zinc/06/58/60/560065860.db2.gz ZOYHQPOLPNDJHN-XSDYBFBTSA-N 1 0 477.699 5.917 1 30 biogenic,in-vitro JKEFRO C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=[NH2+])NCCc3ccccc3)[C@H]2C1 ZINC000085549824 560071866 /nfs/dbraw/zinc/07/18/66/560071866.db2.gz MLDKGCNWGKIVEF-DDAAUBIUSA-N 1 0 481.725 5.178 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34CC[C@H]5C[C@@H]6C[C@@H]7C[C@H](O)[C@@H](O)C[C@@H]7[C@]6(CC3)[C@@]5(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550018 560071870 /nfs/dbraw/zinc/07/18/70/560071870.db2.gz MZIMVJUCPNOZPN-RNECRBDFSA-N 1 0 491.760 6.464 1 30 biogenic,in-vitro JKEFRO CC[N@@H+]1CC[C@@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000001635910 562922062 /nfs/dbraw/zinc/92/20/62/562922062.db2.gz YRBWBEXXOCPDNK-WULZKAPGSA-N 1 0 499.265 6.669 1 30 JKEFRO CC[NH+](CC)CC#CCCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1 ZINC000003802093 562928454 /nfs/dbraw/zinc/92/84/54/562928454.db2.gz XWLAKSGRKFSXLW-UHFFFAOYSA-N 1 0 467.700 6.110 1 30 JKEFRO Cc1ccc(C(C(=O)NCCC[NH+]2CCC(C#N)(c3ccccc3C)CC2)c2ccc(C)cc2)cc1 ZINC000003929253 562930050 /nfs/dbraw/zinc/93/00/50/562930050.db2.gz FSTGDSJHLKDASP-UHFFFAOYSA-N 1 0 479.668 5.807 1 30 JKEFRO CC[N@@H+]1CC[C@](O)(/C=C/c2ccc(Cl)c(Cl)c2)[C@H](C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1 ZINC000005851272 562935591 /nfs/dbraw/zinc/93/55/91/562935591.db2.gz YRBWBEXXOCPDNK-FGGGLORXSA-N 1 0 499.265 6.669 1 30 JKEFRO O=C(CCC[NH+]1CCC2(CC1)C(NC1CCCCC1)=NC(=O)N2c1ccccc1)c1ccc(F)cc1 ZINC000005941809 562935966 /nfs/dbraw/zinc/93/59/66/562935966.db2.gz WNJFOIASXLHNBB-UHFFFAOYSA-N 1 0 490.623 5.584 1 30 JKEFRO CN(C)c1ccc(C(=Cc2cc(-c3ccccc3)cc(-c3ccccc3)[o+]2)c2ccc(N(C)C)cc2)cc1 ZINC000006135786 562936841 /nfs/dbraw/zinc/93/68/41/562936841.db2.gz IQCWBJTXDDGDME-INKHBPHZSA-N 1 0 497.662 7.384 1 30 JKEFRO CC(C)[S@@+](C)CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 ZINC000013447459 562964390 /nfs/dbraw/zinc/96/43/90/562964390.db2.gz ICDUMBCGVVBYMF-FEOFVRHISA-N 1 0 461.820 7.779 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2cc(CO)ccc2C[NH+]2CCC(Cc3ccccc3)CC2)c1 ZINC000013475823 562967147 /nfs/dbraw/zinc/96/71/47/562967147.db2.gz TZEFEFXQXXQTHI-UHFFFAOYSA-N 1 0 454.574 5.149 1 30 JKEFRO N#Cc1cccc(NC(=O)Nc2ccc(CO)cc2C[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013475841 562967163 /nfs/dbraw/zinc/96/71/63/562967163.db2.gz JRYQAIOBAPWOAW-UHFFFAOYSA-N 1 0 472.564 5.288 1 30 JKEFRO C=CCN(c1cccnc1)C1CC[NH+](C[C@H]2CN(C(=O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1 ZINC000013487343 562967807 /nfs/dbraw/zinc/96/78/07/562967807.db2.gz YTDFWQAHEGHFQA-BHBYDHKZSA-N 1 0 486.704 5.361 1 30 JKEFRO COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H](C)[NH+](C)C ZINC000013492815 562969955 /nfs/dbraw/zinc/96/99/55/562969955.db2.gz LQJFAOUCESCUCC-GPAKFWEMSA-N 1 0 467.932 5.096 1 30 JKEFRO C[N@@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(C3=CCN(C(=S)Nc4cccc5ccccc54)CC3)cc12 ZINC000013553521 562973334 /nfs/dbraw/zinc/97/33/34/562973334.db2.gz MQMLFEKZQFBZKO-RUZDIDTESA-N 1 0 480.681 6.664 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[NH2+]Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000013556970 562973868 /nfs/dbraw/zinc/97/38/68/562973868.db2.gz CRYJVGGWOYROFU-JGCGQSQUSA-N 1 0 476.620 6.611 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[N@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556982 562973898 /nfs/dbraw/zinc/97/38/98/562973898.db2.gz GYLVSVBZHCMQES-WJOKGBTCSA-N 1 0 464.609 6.216 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[NH2+]C(c2ccccc2)c2ccccc2)C(C)C)cc1OC ZINC000013556957 562973901 /nfs/dbraw/zinc/97/39/01/562973901.db2.gz QZCMTQPGVJTJNF-PMERELPUSA-N 1 0 452.598 5.894 1 30 JKEFRO COc1ccc(Cl)c(Nc2c(C#N)cnc3cc(OCC4CC[NH+](C)CC4)c(OC)cc32)c1 ZINC000013559850 562975215 /nfs/dbraw/zinc/97/52/15/562975215.db2.gz ZPKGDYKWVKCDJQ-UHFFFAOYSA-N 1 0 466.969 5.241 1 30 JKEFRO COc1ccc([C@@](C#N)(CCCN2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585479 562976341 /nfs/dbraw/zinc/97/63/41/562976341.db2.gz WMLQWASFAKXNRB-GDLZYMKVSA-N 1 0 479.665 5.034 1 30 JKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCC(CC)(CC)OCc2ccsc2)c1 ZINC000013589233 562977958 /nfs/dbraw/zinc/97/79/58/562977958.db2.gz FYLCPVBRDIIJIF-ZRDIBKRKSA-N 1 0 467.719 7.330 1 30 JKEFRO COc1ccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000013648085 562980839 /nfs/dbraw/zinc/98/08/39/562980839.db2.gz ASHROHBPVCQVJV-UHFFFAOYSA-N 1 0 494.639 6.679 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(Br)cc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674261 562983031 /nfs/dbraw/zinc/98/30/31/562983031.db2.gz JAUZNKYWTNLAFX-UHFFFAOYSA-N 1 0 489.457 6.023 1 30 JKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1c(F)c(F)c(F)c(F)c1F ZINC000013802081 562994269 /nfs/dbraw/zinc/99/42/69/562994269.db2.gz SFINWUNHLAYVIS-ZDUSSCGKSA-N 1 0 458.858 5.406 1 30 JKEFRO N#C[C@](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)C1CCCCC1 ZINC000013802218 562994310 /nfs/dbraw/zinc/99/43/10/562994310.db2.gz JMFSDHXFZZFQKE-HHHXNRCGSA-N 1 0 451.054 6.445 1 30 JKEFRO COc1ccc(CC[N@H+](C)[C@@H]2CCC[C@@H]([C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)C2)cc1OC ZINC000013861384 563002498 /nfs/dbraw/zinc/00/24/98/563002498.db2.gz GGMRORCMNUZGCM-OQYYAWADSA-N 1 0 494.676 5.872 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COCCCCCC[n+]2ccsc2)O1 ZINC000014236268 563005632 /nfs/dbraw/zinc/00/56/32/563005632.db2.gz LACZEPCUUVSVFB-VMPREFPWSA-N 1 0 480.823 8.642 1 30 JKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+](C)C)cn4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000014945433 563006598 /nfs/dbraw/zinc/00/65/98/563006598.db2.gz IEUVTJFNMJRWTB-UHFFFAOYSA-N 1 0 484.412 6.351 1 30 JKEFRO CCCCCCCNC(=O)Oc1cccc(C[N@H+](C)CCCOc2ccc3c(=O)ccoc3c2)c1 ZINC000014947442 563006856 /nfs/dbraw/zinc/00/68/56/563006856.db2.gz WXDDXVCVTMPRSH-UHFFFAOYSA-N 1 0 480.605 5.753 1 30 JKEFRO Cn1c2ccc([C@@H]([NH3+])c3cncn3Cc3ccc(C#N)cc3)cc2c(-c2cccc(Cl)c2)cc1=O ZINC000014955756 563007494 /nfs/dbraw/zinc/00/74/94/563007494.db2.gz VCTQLMMESGUDDR-MUUNZHRXSA-N 1 0 479.971 5.023 1 30 JKEFRO Fc1ccc([C@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)cc1 ZINC000022926883 563017733 /nfs/dbraw/zinc/01/77/33/563017733.db2.gz LEPMWVSFBIGRRP-IBGZPJMESA-N 1 0 450.398 5.026 1 30 JKEFRO C=CCNc1nc(NCC=C)nc(N2CCC([NH2+][C@@H](c3ccc(F)cc3)C3CCCCC3)CC2)n1 ZINC000026503748 563029351 /nfs/dbraw/zinc/02/93/51/563029351.db2.gz MYRBHIHXGJTQNZ-XMMPIXPASA-N 1 0 479.648 5.087 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@H](c2ccc(Cl)cc2Cl)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027083857 563039043 /nfs/dbraw/zinc/03/90/43/563039043.db2.gz ZEGKCQYWEHQXQE-SNJRSOBTSA-N 1 0 492.834 5.670 1 30 JKEFRO C[NH+](C)CCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[n-]c3c(Cl)cccc3c(=O)c21 ZINC000027083743 563039122 /nfs/dbraw/zinc/03/91/22/563039122.db2.gz VGCZGVRQTKKKQA-SNJRSOBTSA-N 1 0 476.835 5.959 1 30 JKEFRO CCCC/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027091619 563039458 /nfs/dbraw/zinc/03/94/58/563039458.db2.gz LHTNEQQAJRLEEK-UPESDTBGSA-N 1 0 462.899 6.230 1 30 JKEFRO C[NH+](C)CCC/N=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099848 563039851 /nfs/dbraw/zinc/03/98/51/563039851.db2.gz CHFBYNGCFHICKH-YFMMNMFTSA-N 1 0 491.941 5.382 1 30 JKEFRO C[C@@H](C/N=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)[NH+](C)C ZINC000027100942 563039934 /nfs/dbraw/zinc/03/99/34/563039934.db2.gz CCANBUNTBQGCPA-PICCVOQOSA-N 1 0 491.941 5.380 1 30 JKEFRO CCc1cccc(N(C)C(=[NH2+])Nc2cc(Br)cc(C(F)(F)F)c2Br)c1 ZINC000027429330 563044146 /nfs/dbraw/zinc/04/41/46/563044146.db2.gz UYFTYAGGWGLSEY-UHFFFAOYSA-N 1 0 479.138 5.875 1 30 JKEFRO CC(=O)C1(c2ccccc2)CC[NH+](CCC[C@]2(C#N)c3ccccc3CSc3ccccc32)CC1 ZINC000027525708 563045504 /nfs/dbraw/zinc/04/55/04/563045504.db2.gz KVCPIUWEJLGMRP-HKBQPEDESA-N 1 0 480.677 6.505 1 30 JKEFRO N#C[C@@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(OCc2ccccc2)c1 ZINC000027526144 563045586 /nfs/dbraw/zinc/04/55/86/563045586.db2.gz ITEIJPRCBDNODZ-RUZDIDTESA-N 1 0 475.032 6.290 1 30 JKEFRO C[NH+](C)C1CCN(CCc2c(C=NNc3ccc(Cl)cc3Cl)sc3ccccc32)CC1 ZINC000027546979 563045796 /nfs/dbraw/zinc/04/57/96/563045796.db2.gz ZRNGRJDMSCGTRE-JVWAILMASA-N 1 0 475.489 6.223 1 30 JKEFRO COc1ccc(C#Cc2ccc(SC)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027704544 563049424 /nfs/dbraw/zinc/04/94/24/563049424.db2.gz HNGJUZFTYGXOBW-JOCHJYFZSA-N 1 0 489.681 5.940 1 30 JKEFRO COc1ccc(C#Cc2ccc(F)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027719123 563050157 /nfs/dbraw/zinc/05/01/57/563050157.db2.gz FEDZADTVMMVUDG-NRFANRHFSA-N 1 0 461.577 5.357 1 30 JKEFRO CCN(C(=O)Cc1ccc(C#N)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028347207 563060856 /nfs/dbraw/zinc/06/08/56/563060856.db2.gz VCGPLRYYPFNQSB-UHFFFAOYSA-N 1 0 465.641 5.636 1 30 JKEFRO C=CCN(C(=O)Nc1ccccc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028352575 563061280 /nfs/dbraw/zinc/06/12/80/563061280.db2.gz GQOOTJLFAHNWHQ-UHFFFAOYSA-N 1 0 453.630 6.393 1 30 JKEFRO N#Cc1ccc(-c2cccc(C[NH2+][C@@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1 ZINC000028369046 563062215 /nfs/dbraw/zinc/06/22/15/563062215.db2.gz MORWDGMDJBERJV-VWNXMTODSA-N 1 0 491.378 5.231 1 30 JKEFRO COc1ccccc1NC(=S)NCCC[NH2+]Cc1cc(Br)cc(Br)c1 ZINC000028393680 563063790 /nfs/dbraw/zinc/06/37/90/563063790.db2.gz BRKWDOAGMMINRJ-UHFFFAOYSA-N 1 0 487.261 5.098 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]C2CCN(C/C=C/c3ccccc3)CC2)C(C)C)cc1OC ZINC000028463922 563064816 /nfs/dbraw/zinc/06/48/16/563064816.db2.gz NOBFVYBDBLIHPP-CRZWDPOYSA-N 1 0 475.677 5.669 1 30 JKEFRO CC(C)NC(=[NH2+])c1ccc2c(Cl)c(C(=O)Nc3ccc(Br)cc3)sc2c1 ZINC000028471547 563065447 /nfs/dbraw/zinc/06/54/47/563065447.db2.gz MFNRWSKEVYSQGB-UHFFFAOYSA-N 1 0 450.789 5.683 1 30 JKEFRO N#Cc1cccc(-c2ccc(CN(CCC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 ZINC000028529353 563068447 /nfs/dbraw/zinc/06/84/47/563068447.db2.gz BPFHLARZSZGTAE-UHFFFAOYSA-N 1 0 491.010 6.538 1 30 JKEFRO C[C@@H]1CCC[N@@H+]1CCN(C(=O)Nc1ccc(F)c(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1 ZINC000028649845 563073632 /nfs/dbraw/zinc/07/36/32/563073632.db2.gz MREHXEUMQYTOBY-DHROAJCRSA-N 1 0 495.042 6.179 1 30 JKEFRO N#Cc1ccc(C2=CC[C@@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650271 563073743 /nfs/dbraw/zinc/07/37/43/563073743.db2.gz OKAMPOAKKCFXPX-LJQANCHMSA-N 1 0 473.017 5.978 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1ccc(F)cc1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649931 563073796 /nfs/dbraw/zinc/07/37/96/563073796.db2.gz AKVJZFKVPXNHOT-WIDNXDAUSA-N 1 0 476.640 6.160 1 30 JKEFRO N#Cc1cccc(-c2ccc3cc(O)ccc3c2Oc2ccc(OCC[NH+]3CCCCC3)cc2)c1 ZINC000028710031 563075973 /nfs/dbraw/zinc/07/59/73/563075973.db2.gz ZPPXQVFYCAJAFB-UHFFFAOYSA-N 1 0 464.565 6.741 1 30 JKEFRO COc1cccc(C[NH+]2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)c1 ZINC000028818935 563080277 /nfs/dbraw/zinc/08/02/77/563080277.db2.gz ZRQNLFRRNDWEQD-UHFFFAOYSA-N 1 0 477.659 5.480 1 30 JKEFRO COc1ccc(C[NH+]2CCC(Nc3nc4ccc(NC(=N)c5cccs5)cc4s3)CC2)cc1 ZINC000028818939 563080315 /nfs/dbraw/zinc/08/03/15/563080315.db2.gz JKCMRFBLPLIHBN-UHFFFAOYSA-N 1 0 477.659 5.480 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(NCCC[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000029123846 563094331 /nfs/dbraw/zinc/09/43/31/563094331.db2.gz YVRWBKAQVNQTGO-UHFFFAOYSA-N 1 0 474.392 5.538 1 30 JKEFRO Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@H](c2ccc(F)c(F)c2)C(C)C)CC1 ZINC000029389261 563101498 /nfs/dbraw/zinc/10/14/98/563101498.db2.gz HTUPLSKAYCKZRG-VWLOTQADSA-N 1 0 453.577 5.077 1 30 JKEFRO Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@@H](c2ccc(F)c(F)c2)C(C)C)CC1 ZINC000029389258 563101513 /nfs/dbraw/zinc/10/15/13/563101513.db2.gz HTUPLSKAYCKZRG-RUZDIDTESA-N 1 0 453.577 5.077 1 30 JKEFRO Cc1ccccc1C1(C#N)CC[NH+](CCCNC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)CC1 ZINC000029388546 563101551 /nfs/dbraw/zinc/10/15/51/563101551.db2.gz QVVUBPXTGZZTIW-RUZDIDTESA-N 1 0 452.042 5.452 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[NH2+]CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029406495 563102924 /nfs/dbraw/zinc/10/29/24/563102924.db2.gz YKOUSPHUKOKEPW-PMERELPUSA-N 1 0 454.614 6.303 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[N@H+](C)Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000029411458 563103314 /nfs/dbraw/zinc/10/33/14/563103314.db2.gz BARLBUQOAJUJJU-XIFFEERXSA-N 1 0 490.647 6.953 1 30 JKEFRO CCn1c2ccccc2nc1NC1CC[NH+](CCC(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000029560078 563107007 /nfs/dbraw/zinc/10/70/07/563107007.db2.gz CBNXERFVTKTCOL-UHFFFAOYSA-N 1 0 463.629 5.832 1 30 JKEFRO CC/C(=N\O)C1CC[NH+](CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1 ZINC000029563869 563107295 /nfs/dbraw/zinc/10/72/95/563107295.db2.gz PZTWDJKSLNKKSA-MVQVBJGYSA-N 1 0 490.475 6.192 1 30 JKEFRO C=CCOc1ccc(CC[NH+]2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 ZINC000029566355 563107417 /nfs/dbraw/zinc/10/74/17/563107417.db2.gz PYURTGXPUHKTJL-UHFFFAOYSA-N 1 0 484.619 5.908 1 30 JKEFRO Cc1cc(F)ccc1[C@H]1C[NH2+]CCN1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000033972840 563111490 /nfs/dbraw/zinc/11/14/90/563111490.db2.gz MINXROHIKJGKPW-LJQANCHMSA-N 1 0 477.424 5.370 1 30 JKEFRO N#Cc1ccc(OCCC[NH+]2CCC(C(O)(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000034289867 563112892 /nfs/dbraw/zinc/11/28/92/563112892.db2.gz VHNHDYOULIPPPD-UHFFFAOYSA-N 1 0 462.540 5.253 1 30 JKEFRO C[NH+](C)CCCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185077 563123832 /nfs/dbraw/zinc/12/38/32/563123832.db2.gz DFPHIHLZFRBUNC-BGABXYSRSA-N 1 0 467.491 5.835 1 30 JKEFRO CC[NH+](CC)CCCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036188439 563123911 /nfs/dbraw/zinc/12/39/11/563123911.db2.gz AHGJZJCKZYITJQ-HMZBKAONSA-N 1 0 495.545 6.615 1 30 JKEFRO N#CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000036185389 563123914 /nfs/dbraw/zinc/12/39/14/563123914.db2.gz PZHLUEBYOAPSNB-RCZVLFRGSA-N 1 0 485.459 5.194 1 30 JKEFRO N#CCN(CC(=O)N1CCC[C@@H](c2ccccc2)[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000036185386 563123973 /nfs/dbraw/zinc/12/39/73/563123973.db2.gz PZHLUEBYOAPSNB-WIOPSUGQSA-N 1 0 485.459 5.194 1 30 JKEFRO CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 ZINC000036323570 563125775 /nfs/dbraw/zinc/12/57/75/563125775.db2.gz CZANCSDTAQEYEH-YRQCDHHQSA-N 1 0 499.675 5.158 1 30 JKEFRO CCCCCCCCCC[NH2+][C@H](CNC(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1 ZINC000036330955 563126107 /nfs/dbraw/zinc/12/61/07/563126107.db2.gz OZNHRYSPMWXMET-GDLZYMKVSA-N 1 0 479.753 8.527 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1OC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157446 563132753 /nfs/dbraw/zinc/13/27/53/563132753.db2.gz BCWRLEXSMMOTFY-XTEPFMGCSA-N 1 0 496.778 7.362 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@@H](COCCCC[n+]2ccsc2)O1 ZINC000038157421 563132772 /nfs/dbraw/zinc/13/27/72/563132772.db2.gz DIMHYAQLAIEZKY-IZLXSDGUSA-N 1 0 498.794 7.072 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@H]1OC[C@H](COCCCC[n+]2ccsc2)O1 ZINC000038157419 563132773 /nfs/dbraw/zinc/13/27/73/563132773.db2.gz DIMHYAQLAIEZKY-NSOVKSMOSA-N 1 0 498.794 7.072 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157437 563132788 /nfs/dbraw/zinc/13/27/88/563132788.db2.gz YQSBUAWYSINAJX-NSOVKSMOSA-N 1 0 494.806 8.168 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCCCC[n+]2ccsc2)C1 ZINC000038157487 563132855 /nfs/dbraw/zinc/13/28/55/563132855.db2.gz PRUVSTOYDUIQNL-XZWHSSHBSA-N 1 0 494.850 8.889 1 30 JKEFRO CCCCCCCCCCCCOC[C@@H]1CO[C@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000038157497 563132859 /nfs/dbraw/zinc/13/28/59/563132859.db2.gz IHRPMDINHBPZNL-IZLXSDGUSA-N 1 0 482.795 7.345 1 30 JKEFRO N#Cc1cccc(-c2ccc([C@H](CCC(=O)Nc3ccc(F)c(F)c3)C3CC[NH2+]CC3)cc2)c1 ZINC000038157881 563132886 /nfs/dbraw/zinc/13/28/86/563132886.db2.gz GIUBHWVMASIGPO-VWLOTQADSA-N 1 0 459.540 6.006 1 30 JKEFRO N#Cc1cccc(-c2ccc([C@@H](CCC(=O)Nc3ccc(F)c(F)c3)C3CC[NH2+]CC3)cc2)c1 ZINC000038157880 563132899 /nfs/dbraw/zinc/13/28/99/563132899.db2.gz GIUBHWVMASIGPO-RUZDIDTESA-N 1 0 459.540 6.006 1 30 JKEFRO COc1cc(C(C)=O)ccc1OCCC[NH+]1CCC(C(C#N)(c2ccccc2)c2ccccc2)CC1 ZINC000040505328 563144900 /nfs/dbraw/zinc/14/49/00/563144900.db2.gz UWDSPQNMHKGGOZ-UHFFFAOYSA-N 1 0 482.624 5.889 1 30 JKEFRO CC[NH+](CC)CCCOc1cc2ncc(C#N)c(Nc3ccc4nc(N)sc4c3)c2cc1C ZINC000040891626 563153070 /nfs/dbraw/zinc/15/30/70/563153070.db2.gz XHKQTMJTEIJFAR-UHFFFAOYSA-N 1 0 460.607 5.461 1 30 JKEFRO C[C@@H](O[C@H]1CC[C@@H]2C[N@H+](C)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000040939926 563158774 /nfs/dbraw/zinc/15/87/74/563158774.db2.gz XLFAJZBAHIGGGF-GNVOIQCSSA-N 1 0 489.475 7.065 1 30 JKEFRO CCCCCCCCCCCCCCCCSC[C@H](COCCCC[N+](C)(C)C)OCC ZINC000042784623 563162691 /nfs/dbraw/zinc/16/26/91/563162691.db2.gz WNJTVSDGZXIOBX-NDEPHWFRSA-N 1 0 474.860 8.109 1 30 JKEFRO CCCCCCCCCCCCCCCCOC[C@@H](COCCCC[n+]1ccccc1)OCC ZINC000042784632 563162715 /nfs/dbraw/zinc/16/27/15/563162715.db2.gz AOSUQYQPEFGRPR-PMERELPUSA-N 1 0 478.782 7.674 1 30 JKEFRO CCCCCCCCCCCC[NH2+][C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C[C@@H]1O ZINC000042891108 563163565 /nfs/dbraw/zinc/16/35/65/563163565.db2.gz QRMSJXFNWPVABV-NOFINNCCSA-N 1 0 475.802 7.240 1 30 JKEFRO N#Cc1ccc(COCC[N+]23CCC(C(O)(c4ccccc4)c4ccccc4)(CC2)CC3)cc1 ZINC000042891881 563163680 /nfs/dbraw/zinc/16/36/80/563163680.db2.gz FFVYMWFPGYDSBF-UHFFFAOYSA-N 1 0 453.606 5.012 1 30 JKEFRO CCCCCCCCNc1cc(C)[nH+]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12 ZINC000042964848 563163852 /nfs/dbraw/zinc/16/38/52/563163852.db2.gz CWQLRNHZQNXHEL-DTQAZKPQSA-N 1 0 450.026 7.621 1 30 JKEFRO CCCCCCCCCCCCCCCCCCOC[C@@H](C[N+]1(C)CCC(O)CC1)OCC ZINC000043226527 563168921 /nfs/dbraw/zinc/16/89/21/563168921.db2.gz NKRREVDOEXIBDT-FNPAZFQPSA-N 1 0 470.803 7.271 1 30 JKEFRO CCCCCCCOc1ccc(Oc2c(OC)cc(N[C@@H](C)CCC[NH3+])c3nccc(C)c32)cc1 ZINC000043259928 563169025 /nfs/dbraw/zinc/16/90/25/563169025.db2.gz VSNLYWALRMPMNI-QFIPXVFZSA-N 1 0 479.665 7.233 1 30 JKEFRO CCCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000043335255 563169588 /nfs/dbraw/zinc/16/95/88/563169588.db2.gz OOTNSKYLOPWNDH-UHFFFAOYSA-N 1 0 489.641 6.785 1 30 JKEFRO Fc1cccc([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CC[NH2+]CC2)c1F ZINC000043335181 563169603 /nfs/dbraw/zinc/16/96/03/563169603.db2.gz ZORXDXJSPINJEQ-GOSISDBHSA-N 1 0 468.388 5.166 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@H](COC(=O)CCCCC[n+]2ccsc2)C1 ZINC000043366042 563169681 /nfs/dbraw/zinc/16/96/81/563169681.db2.gz ANXWNDVKXKVIJB-SVBPBHIXSA-N 1 0 480.779 7.636 1 30 JKEFRO CCCCCCCC[C@H](Cc1ccc(OC)c(OCCc2ccccc2)c1)[NH+](CCC)CCC ZINC000043366224 563169741 /nfs/dbraw/zinc/16/97/41/563169741.db2.gz IZIGWKFPOCVGFX-GDLZYMKVSA-N 1 0 467.738 8.100 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(COC(=O)NCc2cccc[n+]2CC)cc1 ZINC000043947416 563171378 /nfs/dbraw/zinc/17/13/78/563171378.db2.gz KEVIPOJEAJZHBM-UHFFFAOYSA-O 1 0 483.717 7.500 1 30 JKEFRO CCCCCCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@H]3O5 ZINC000044247339 563172021 /nfs/dbraw/zinc/17/20/21/563172021.db2.gz GOLXYWIDKOWDCQ-HYJYBNJOSA-N 1 0 458.602 5.133 1 30 JKEFRO CCCCCCCCCCCCOc1c(OC)cc(N[C@@H](C)CCC[NH3+])c2nccc(C)c21 ZINC000044280228 563172123 /nfs/dbraw/zinc/17/21/23/563172123.db2.gz UQXZCPDVBYJYQP-QHCPKHFHSA-N 1 0 457.703 7.391 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@@H]1OC[C@@H](COCCCC[N+](C)(C)C)O1 ZINC000044324283 563172191 /nfs/dbraw/zinc/17/21/91/563172191.db2.gz WXRNIICIYCTTJB-VSGBNLITSA-N 1 0 456.776 7.492 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)/C=C/c3ccc4ccccc4c3)CC1)CC2 ZINC000045188198 563174721 /nfs/dbraw/zinc/17/47/21/563174721.db2.gz CYZJJPOCZHTIRW-NTEUORMPSA-N 1 0 477.652 5.891 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCC[NH2+]5)cc43)cc2F)c1 ZINC000045201574 563178397 /nfs/dbraw/zinc/17/83/97/563178397.db2.gz FZTLLCZDNDOKEB-GOSISDBHSA-N 1 0 462.525 5.396 1 30 JKEFRO Cc1cc(C2CC[NH+](CCCCNC(=O)c3ccc(-c4ccc(C#N)cc4)cc3)CC2)c(C)cc1O ZINC000045229091 563180683 /nfs/dbraw/zinc/18/06/83/563180683.db2.gz VDBNZOKOLGIHIA-UHFFFAOYSA-N 1 0 481.640 5.937 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1cc2cc(C[NH2+]C3CCCCC3)ccc2o1 ZINC000045259615 563183044 /nfs/dbraw/zinc/18/30/44/563183044.db2.gz QZIHHXYMIRLTTO-UHFFFAOYSA-N 1 0 475.596 7.322 1 30 JKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccc(F)cc3)[NH2+][C@@H](c3ccc(F)cc3)[C@@H]2C)n1 ZINC000045283860 563183516 /nfs/dbraw/zinc/18/35/16/563183516.db2.gz OWWLUJSBBXPFQJ-RGGRAWHHSA-N 1 0 484.572 5.407 1 30 JKEFRO CCOC(=O)Cc1csc(N=NC2C[C@H](c3ccccc3)[N@H+](C)[C@H](c3ccccc3)[C@@H]2C)n1 ZINC000045288628 563184468 /nfs/dbraw/zinc/18/44/68/563184468.db2.gz OKGDVWUSAIIXTR-FQBLBXALSA-N 1 0 462.619 5.471 1 30 JKEFRO COc1ccc(/C=N/OC[C@H](C[NH+]2CCCCC2)OC(=O)c2ccccc2)cc1OC1CCCC1 ZINC000045298945 563185265 /nfs/dbraw/zinc/18/52/65/563185265.db2.gz IVZPMNSHGZWKFR-CSLYNHGHSA-N 1 0 480.605 5.079 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C[NH+](C)C)cn4)ccc32)c(Cl)cc1Cl ZINC000045315279 563187343 /nfs/dbraw/zinc/18/73/43/563187343.db2.gz KEMNIGJOLIAPFZ-UHFFFAOYSA-N 1 0 478.383 6.289 1 30 JKEFRO N#Cc1ccc(N2CC[NH+](Cc3cccc(-c4cccc(-c5nc6cc(F)ccc6[nH]5)c4)c3)CC2)nc1 ZINC000045317358 563187636 /nfs/dbraw/zinc/18/76/36/563187636.db2.gz XCFVYSPOFNKYSB-UHFFFAOYSA-N 1 0 488.570 5.625 1 30 JKEFRO N#Cc1cc(Cl)cc(Oc2cc(OCc3noc4nc(N5CC[NH2+]CC5)ccc34)ccc2Cl)c1 ZINC000045319164 563187840 /nfs/dbraw/zinc/18/78/40/563187840.db2.gz KOGLQHSFBRZCAP-UHFFFAOYSA-N 1 0 496.354 5.182 1 30 JKEFRO C[C@@]1(CCc2ccccc2)N=C(Nc2ccc(Cl)cc2)NC(=[NH2+])[C@H]1c1ccc(Cl)c(Cl)c1 ZINC000045321833 563188298 /nfs/dbraw/zinc/18/82/98/563188298.db2.gz QHAVMPAHAWFUEB-RDGATRHJSA-N 1 0 485.846 6.770 1 30 JKEFRO CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@@H](Cc1ccc(F)cc1)[C@H]1CCC[NH2+]C1 ZINC000045322694 563188557 /nfs/dbraw/zinc/18/85/57/563188557.db2.gz OPDMMKQMLPDIPW-UWJYYQICSA-N 1 0 490.463 5.680 1 30 JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4ccc(C#C[C@H]5CCC[NH2+]5)cc43)cc2Cl)c1 ZINC000045334633 563189522 /nfs/dbraw/zinc/18/95/22/563189522.db2.gz JRXGEZITOAFQHS-OAQYLSRUSA-N 1 0 472.951 5.848 1 30 JKEFRO N#Cc1ccc(-c2ccc(C(=O)NCCCC[NH+]3CCC(n4cnc5ccccc54)CC3)cc2)cc1 ZINC000045338328 563190782 /nfs/dbraw/zinc/19/07/82/563190782.db2.gz FVRLMEJEIHTQBH-UHFFFAOYSA-N 1 0 477.612 5.422 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5c(cccc5C)[nH]4)c3)c2)C1 ZINC000045338864 563190851 /nfs/dbraw/zinc/19/08/51/563190851.db2.gz HIOPIGPWANHKSL-QHCPKHFHSA-N 1 0 480.612 5.939 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/CC[NH+]1CCC(c2ccccc2)CC1 ZINC000045355006 563192234 /nfs/dbraw/zinc/19/22/34/563192234.db2.gz MOJGUBLPDOMBJL-WEVVVXLNSA-N 1 0 461.613 6.770 1 30 JKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)c1cccs1)c1ccccc1 ZINC000045386056 563194488 /nfs/dbraw/zinc/19/44/88/563194488.db2.gz SSRKNCDKTZOVPB-CUYJMHBOSA-N 1 0 483.655 5.711 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccccc1C[NH+]1CCN(C)CC1 ZINC000049034727 563198553 /nfs/dbraw/zinc/19/85/53/563198553.db2.gz GJIHZDZOVHMYJS-BQYQJAHWSA-N 1 0 462.601 5.404 1 30 JKEFRO Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1cccc(C[NH+]2CCC(O)CC2)n1 ZINC000049067067 563200749 /nfs/dbraw/zinc/20/07/49/563200749.db2.gz OXPLGRNOXPCLEB-AATRIKPKSA-N 1 0 464.573 5.009 1 30 JKEFRO O=C(/C=C/c1ccc(C[N@@H+]2CCC[C@H](c3c4ccccc4[nH]c3-c3ccccc3)C2)c(F)c1)NO ZINC000049068917 563201045 /nfs/dbraw/zinc/20/10/45/563201045.db2.gz WACGNBTYNJLDBB-JLQMKUNGSA-N 1 0 469.560 5.872 1 30 JKEFRO CCCCCCCCC[C@@H](O)c1cc2c(cc1O)[C@@]13CCCC[C@H]1[C@@H](C2)[N@H+](CC1CCC1)CC3 ZINC000049694440 563203181 /nfs/dbraw/zinc/20/31/81/563203181.db2.gz FMPXAWVIKDQKEF-RAZYKDPGSA-N 1 0 467.738 7.425 1 30 JKEFRO CCCCCCCC[C@H](O)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049775510 563203561 /nfs/dbraw/zinc/20/35/61/563203561.db2.gz WVVBOYLUIZSAQG-CYPWOGTMSA-N 1 0 467.738 7.035 1 30 JKEFRO CCCC[PH](CCCC)(CCCC)Cc1ccc(NC(=O)CNC(NC(C)C)=[NH+]C(C)C)cc1 ZINC000049807478 563204230 /nfs/dbraw/zinc/20/42/30/563204230.db2.gz WKGCQBQFNXREII-UHFFFAOYSA-N 1 0 492.733 6.627 1 30 JKEFRO Cc1ccc2[nH]c(-c3ccc(C=CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc3)nc2c1 ZINC000051028170 563204764 /nfs/dbraw/zinc/20/47/64/563204764.db2.gz OXJIFDHHGHKRSG-UVTDQMKNSA-N 1 0 450.586 6.173 1 30 JKEFRO Cc1cc(C#N)cc(C)c1Oc1nc(NC2CC[NH+](Cc3ccccc3)CC2)ncc1Br ZINC000053294109 563205584 /nfs/dbraw/zinc/20/55/84/563205584.db2.gz UFZKXRFAXDLHOV-UHFFFAOYSA-N 1 0 492.421 5.596 1 30 JKEFRO CCCc1cc(-c2cc(C(=O)N(CC[NH+](C)C)Cc3ccccc3)cc(C(F)(F)F)c2)nc(C#N)n1 ZINC000058660795 563208616 /nfs/dbraw/zinc/20/86/16/563208616.db2.gz AGGVJWZHDDIPAU-UHFFFAOYSA-N 1 0 495.549 5.191 1 30 in-vitro JKEFRO Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCC[NH2+]5)cc43)cc2Cl)c1 ZINC000059114934 563208822 /nfs/dbraw/zinc/20/88/22/563208822.db2.gz TWIUFSQIKGYUBP-GOSISDBHSA-N 1 0 478.980 5.910 1 30 JKEFRO CCCCCCC[NH+](CCCCCCC)C[C@@H](O)c1cccc2c1ccc1ccc(Cl)cc12 ZINC000059796651 563209253 /nfs/dbraw/zinc/20/92/53/563209253.db2.gz SPHBDQANQNBRCY-SSEXGKCCSA-N 1 0 468.125 8.923 1 30 JKEFRO CC[C@@H](C)[C@H]([NH2+]C)C(=O)N[C@H]1C(=O)N[C@H](CC(C)C)C(=O)NC=Cc2ccc(cc2)O[C@H]1C(C)C ZINC000100772952 571817146 /nfs/dbraw/zinc/81/71/46/571817146.db2.gz ARFZEJYVBXGWDN-IGPBZNLZSA-N 1 0 486.657 5.361 1 30 endogenous,in-man JKEFRO C=C[C@H]1C[N+]2(CC(=O)c3cccc4ccccc43)CC[C@H]1C[C@@H]2[C@H](O)c1ccnc2ccc(OC)cc21 ZINC000028823576 717116398 /nfs/dbraw/zinc/11/63/98/717116398.db2.gz FQWZRNPBLVNHLU-BAZYEGHMSA-N 1 0 493.627 5.724 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000103041008 717146213 /nfs/dbraw/zinc/14/62/13/717146213.db2.gz JPHBACRFLOHDDR-XJUPYMIGSA-N 1 0 484.833 9.863 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)c1ccc([C@H]2CC[C@H]([N+](C)(C)CCC)CC2)cc1 ZINC000254134060 717170268 /nfs/dbraw/zinc/17/02/68/717170268.db2.gz JPHBACRFLOHDDR-OHRWXDHWSA-N 1 0 484.833 9.863 1 30 JKEFRO CCCCCCCCCCCCCC(=O)N1CCC[N@@+](C)(Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000299844815 717181514 /nfs/dbraw/zinc/18/15/14/717181514.db2.gz LEBAWIFNMBANRK-SSEXGKCCSA-N 1 0 460.683 6.475 1 30 JKEFRO CC#Cc1ccc(-c2ccc(C(=O)C3CCC(CNC(=[NH2+])NC4CCCCC4)CC3)s2)s1 ZINC000085592353 291556146 /nfs/dbraw/zinc/55/61/46/291556146.db2.gz XQFLPDYPJPJFOV-UHFFFAOYSA-N 1 0 467.704 6.284 1 30 biogenic,in-vitro JKEFRO CCCCC[C@H](/C=C/C(=O)CCc1ccc(O)c(OC)c1)Cc1ccc(O)c(OCC[NH2+]C)c1 ZINC000085597126 291580689 /nfs/dbraw/zinc/58/06/89/291580689.db2.gz GIZUSHFBQRAMHF-NBILRRPASA-N 1 0 469.622 5.202 1 30 biogenic,in-vitro JKEFRO C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1ccc(O)c(OC)c1)CCc1ccccc1 ZINC000085630797 291585018 /nfs/dbraw/zinc/58/50/18/291585018.db2.gz QXHXYARGSKAOFK-VUNQTZOZSA-N 1 0 451.607 5.361 1 30 biogenic,in-vitro JKEFRO CCCCCCCCCCC(=O)Oc1ccc2c(c1)O[C@@H](c1ccc(O)cc1)C(OC[C@H](O)C[NH3+])=C2 ZINC000095913949 517555533 /nfs/dbraw/zinc/55/55/33/517555533.db2.gz JWTNSBRVORZUSG-GIGWZHCTSA-N 1 0 497.632 5.639 1 30 biogenic,in-vitro JKEFRO Cc1ccc2c(c1)[C@H]1C[N+](C)(CC(=O)c3ccccc3)CC[C@@H]1N2C(=O)c1ccccc1Cl ZINC000015906285 526213380 /nfs/dbraw/zinc/21/33/80/526213380.db2.gz OIYSDAXUGPPGTE-ZQMDHAFISA-N 1 0 459.997 5.494 1 30 JKEFRO CC[NH2+]Cc1cc(CC/C=C/C(=O)C2(Cc3ccc(O)c(OC)c3)CCCC2)cc(OC)c1O ZINC000085597115 560063125 /nfs/dbraw/zinc/06/31/25/560063125.db2.gz IZSOPYZDXQIISC-UXBLZVDNSA-N 1 0 467.606 5.086 1 30 biogenic,in-vitro JKEFRO C[NH2+]CCCCCCC=CC(=O)[C@H](Cc1ccc(O)c(OC)c1)c1ccc2ccc(O)cc2c1 ZINC000085630132 560068178 /nfs/dbraw/zinc/06/81/78/560068178.db2.gz BDOQBPFQFLSFTR-QGVYAHRCSA-N 1 0 461.602 5.881 1 30 biogenic,in-vitro JKEFRO CC1(C)O[C@@]23CC[C@@H]1[C@]([NH3+])(CCCO)[C@@H]2C#CCc1cc(O)ccc1C[C@@H]1C[C@H]3CC2(CCCC2)C1 ZINC000085543108 560071122 /nfs/dbraw/zinc/07/11/22/560071122.db2.gz WCORXVNKOZNUOV-MPCODZGGSA-N 1 0 491.716 5.515 1 30 biogenic,in-vitro JKEFRO C=C(C)[C@@H]1CC[C@@]2(C)CC([C@@]34CC[C@H]5C[C@@H]6CC[C@H]7[C@H](CO)C=C[C@H](C3)[C@@]67[C@@]5(C)[NH2+]4)=CC(C)=C2C1 ZINC000085550055 560071809 /nfs/dbraw/zinc/07/18/09/560071809.db2.gz GPRQFXOHPURYNK-KISRVIPWSA-N 1 0 473.745 7.127 1 30 biogenic,in-vitro JKEFRO Cc1cc(F)ccc1[C@@H]1C[NH2+]CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001550756 562921165 /nfs/dbraw/zinc/92/11/65/562921165.db2.gz SBBYBXSFWOLDDG-VLIAUNLRSA-N 1 0 491.451 5.931 1 30 JKEFRO COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H]([NH2+]Cc1cccc(C#N)c1)CC2 ZINC000001631530 562921843 /nfs/dbraw/zinc/92/18/43/562921843.db2.gz SKBSXMPUTODDQR-QFIPXVFZSA-N 1 0 488.609 5.110 1 30 JKEFRO CC[NH+](CC)CC#CCCC1(C2(O)c3ccccc3Sc3ccccc32)SCCCS1 ZINC000001913792 562924189 /nfs/dbraw/zinc/92/41/89/562924189.db2.gz KJHSHTNXOWOEJR-UHFFFAOYSA-N 1 0 469.741 6.079 1 30 JKEFRO CC[NH+](CC)C/C=C/C(=O)Nc1cc2c(cc1OC)ncc(C#N)c2Nc1ccc(F)c(Cl)c1 ZINC000002005169 562924442 /nfs/dbraw/zinc/92/44/42/562924442.db2.gz BYEZGHDYNSABOZ-VOTSOKGWSA-N 1 0 481.959 5.488 1 30 JKEFRO N#CC1(CCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c2ccccc2C=Cc2ccccc21 ZINC000002007748 562924455 /nfs/dbraw/zinc/92/44/55/562924455.db2.gz JXQNWHHDGDWBTK-UHFFFAOYSA-N 1 0 469.028 6.397 1 30 JKEFRO N#C[C@@]1(CCC[NH+]2CCC(O)(c3ccc(F)cc3)CC2)c2ccccc2CSc2ccccc21 ZINC000002007763 562924471 /nfs/dbraw/zinc/92/44/71/562924471.db2.gz SYTQCBZULZYSSV-NDEPHWFRSA-N 1 0 472.629 6.005 1 30 JKEFRO CCC[NH+](CC#CCCCC1(C2(O)c3ccccc3Oc3ccccc32)SCCCS1)CCC ZINC000003802103 562928540 /nfs/dbraw/zinc/92/85/40/562928540.db2.gz DQGDPKVZLWLMOA-UHFFFAOYSA-N 1 0 495.754 6.890 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[NH2+]Cc2c3ccccc3cc3ccccc32)C(C)C)cc1OC ZINC000003931554 562930104 /nfs/dbraw/zinc/93/01/04/562930104.db2.gz LTJIEICMUPPKGH-WJOKGBTCSA-N 1 0 466.625 6.998 1 30 JKEFRO N#Cc1ccc(C[N@H+]2CC[C@]3(C2)CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C3)cc1 ZINC000003956145 562930918 /nfs/dbraw/zinc/93/09/18/562930918.db2.gz VXSGEGMHHXCRKM-QHCPKHFHSA-N 1 0 495.467 5.724 1 30 JKEFRO O=C1c2ccccc2C(=O)N1CC[P+](C1CCCCC1)(C1CCCCC1)C1CCCCC1 ZINC000005371352 562933903 /nfs/dbraw/zinc/93/39/03/562933903.db2.gz QPRSCZRJECLBHR-UHFFFAOYSA-N 1 0 454.615 7.298 1 30 JKEFRO Cc1cc(NC(=O)c2coc3cc(F)c(N4C[C@@H](C)[N@H+](C)[C@@H](C)C4)cc23)cnc1-c1ccc(C#N)cc1 ZINC000008461946 562939579 /nfs/dbraw/zinc/93/95/79/562939579.db2.gz KJVHEPKPIATOJU-KDURUIRLSA-N 1 0 497.574 5.595 1 30 JKEFRO N#Cc1ccc(C23CC4(C2)[C@H](C[N@H+](CC2CCCCC2)[C@@H]4c2ccccc2)[C@H]3c2ccccc2)cc1 ZINC000008586119 562940800 /nfs/dbraw/zinc/94/08/00/562940800.db2.gz BPKLOBRKWZLYLU-PRDGSWKRSA-N 1 0 472.676 7.627 3 30 JKEFRO COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/[C@@H](C)[NH+](C)C ZINC000013492814 562969952 /nfs/dbraw/zinc/96/99/52/562969952.db2.gz LQJFAOUCESCUCC-LHRNQBEKSA-N 1 0 467.932 5.096 1 30 JKEFRO C=CC[N@H+](C)CCCCCCOc1ccc2c(c1)S(=O)(=O)N=C2c1ccc(Br)cc1 ZINC000013524793 562971297 /nfs/dbraw/zinc/97/12/97/562971297.db2.gz IIRFIXAQIWYYKJ-UHFFFAOYSA-N 1 0 491.451 5.046 1 30 JKEFRO C=CC[N@@H+](C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(OC)c1 ZINC000013524766 562971371 /nfs/dbraw/zinc/97/13/71/562971371.db2.gz SPTUJAGPUUMZBQ-UHFFFAOYSA-N 1 0 460.412 5.746 1 30 JKEFRO COc1ccc([C@@](C#N)(CCC[N@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556939 562973845 /nfs/dbraw/zinc/97/38/45/562973845.db2.gz XOFQHOINIBRGLT-WJOKGBTCSA-N 1 0 468.641 6.646 1 30 JKEFRO COc1ccc([C@](C#N)(CCC[N@H+](C)C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556933 562973874 /nfs/dbraw/zinc/97/38/74/562973874.db2.gz BMRXAJZKAAESID-PMERELPUSA-N 1 0 454.614 6.603 1 30 JKEFRO COc1ccc([C@@](C#N)(CC#CC[NH2+]C2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000013556967 562973884 /nfs/dbraw/zinc/97/38/84/562973884.db2.gz UUXYGFBLRXPQEB-SSEXGKCCSA-N 1 0 450.582 5.874 1 30 JKEFRO COc1ccc([C@](C#N)(CCCN2CCC([NH2+]CCOc3ccccc3)CC2)C(C)C)cc1OC ZINC000013585477 562976336 /nfs/dbraw/zinc/97/63/36/562976336.db2.gz WMLQWASFAKXNRB-LJAQVGFWSA-N 1 0 479.665 5.034 1 30 JKEFRO COc1cc(Nc2c3sc(-c4ccc(C[NH+](C)C)cc4)cc3ncc2C#N)c(Cl)cc1Cl ZINC000013644811 562980557 /nfs/dbraw/zinc/98/05/57/562980557.db2.gz FMPKXEPHZSWUKR-UHFFFAOYSA-N 1 0 483.424 6.956 1 30 JKEFRO COc1cccc(NC(=O)N(c2ccc(-c3cccc(C#N)c3)cc2)C2CC[NH+](C3CCCC3)CC2)c1 ZINC000013648083 562980845 /nfs/dbraw/zinc/98/08/45/562980845.db2.gz RBIGRMCAQTZPPB-UHFFFAOYSA-N 1 0 494.639 6.679 1 30 JKEFRO N#Cc1cccc(-c2ccc(N(CC[N@H+]3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(Cl)c3)cc2)c1 ZINC000013648112 562980886 /nfs/dbraw/zinc/98/08/86/562980886.db2.gz WOXBARSAGMGXSF-HSZRJFAPSA-N 1 0 478.955 5.123 1 30 JKEFRO N#CC(CCC[NH+]1CCC(O)(c2ccc(Cl)c(Cl)c2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674265 562983035 /nfs/dbraw/zinc/98/30/35/562983035.db2.gz AEOKEWSIBHLUFL-UHFFFAOYSA-N 1 0 479.451 6.567 1 30 JKEFRO N#CC(CCC[NH+]1CCC(=C(c2ccccc2)c2ccccc2)CC1)(c1ccccc1)c1ccccc1 ZINC000013674287 562983049 /nfs/dbraw/zinc/98/30/49/562983049.db2.gz QYEKUEKGGGUKAY-UHFFFAOYSA-N 1 0 482.671 7.874 1 30 JKEFRO N#C[C@]1(CCC[NH+]2CCC(O)(Cc3ccccc3)CC2)c2ccccc2CSc2ccccc21 ZINC000013801996 562994214 /nfs/dbraw/zinc/99/42/14/562994214.db2.gz YJRWAJLQOWHEKR-SSEXGKCCSA-N 1 0 468.666 5.952 1 30 JKEFRO N#C[C@H](CCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Oc2ccccc2)c1 ZINC000013802122 562994290 /nfs/dbraw/zinc/99/42/90/562994290.db2.gz XJRCFXANLVDQID-QHCPKHFHSA-N 1 0 461.005 6.503 1 30 JKEFRO C=CCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCc4c(Cl)ccc(Cl)c4C3)CC2)C1=O ZINC000013806860 562995206 /nfs/dbraw/zinc/99/52/06/562995206.db2.gz CAHRJFAYDOYKDX-HXUWFJFHSA-N 1 0 470.444 5.178 1 30 JKEFRO C[N@H+](CC#CCCC1(C(O)(c2ccccc2)c2ccccc2)SCCCS1)Cc1ccccc1 ZINC000013821733 562997740 /nfs/dbraw/zinc/99/77/40/562997740.db2.gz LHTNCYYVWWRUHJ-UHFFFAOYSA-N 1 0 487.734 6.405 1 30 JKEFRO C=CC[N+]1(CC2CCCCCCC2)CCC(NC(=O)C2c3ccccc3Oc3ccccc32)CC1 ZINC000013862625 563002958 /nfs/dbraw/zinc/00/29/58/563002958.db2.gz MEUGDBZTOYVIMJ-UHFFFAOYSA-O 1 0 473.681 6.566 1 30 JKEFRO CC(C)[NH+](CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)C(C)C ZINC000013863658 563003439 /nfs/dbraw/zinc/00/34/39/563003439.db2.gz OZIQEFLVKCIGLR-UHFFFAOYSA-N 1 0 480.410 5.197 1 30 JKEFRO CCCCCCCCCCCCCC[C@@H]1CO[C@@H](COCCCCCCC[n+]2ccsc2)C1 ZINC000014090051 563005473 /nfs/dbraw/zinc/00/54/73/563005473.db2.gz FUWJZPWOVMFBAM-URLMMPGGSA-N 1 0 480.823 8.499 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccc(CN(Cc2cccc[n+]2CC)C(C)=O)cc1 ZINC000014263517 563005712 /nfs/dbraw/zinc/00/57/12/563005712.db2.gz FPAHXENUHUEFAF-UHFFFAOYSA-N 1 0 481.745 7.623 1 30 JKEFRO CCCCCCCCCCCCCOC(=O)C[C@H](C[N+](C)(C)C)OC(=O)CCCCCC ZINC000014299808 563005811 /nfs/dbraw/zinc/00/58/11/563005811.db2.gz ALMREGQGMIGHRH-RUZDIDTESA-N 1 0 456.732 6.819 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(-c4coc(C[NH+](C)C)c4)c(OC)cc32)c(Cl)cc1Cl ZINC000014951770 563007232 /nfs/dbraw/zinc/00/72/32/563007232.db2.gz XHRFFDAZHQMDPM-UHFFFAOYSA-N 1 0 497.382 6.496 1 30 JKEFRO N#Cc1cnc(-c2ccc(C[NH+]3CCC(c4nc5ccccc5[nH]4)CC3)cc2)c(-c2ccccc2)c1 ZINC000014957978 563008041 /nfs/dbraw/zinc/00/80/41/563008041.db2.gz ORBNIMIXUBKTHN-UHFFFAOYSA-N 1 0 469.592 6.543 1 30 JKEFRO [NH3+][C@H](COc1cnc(C#Cc2ccccc2)c(-c2ccc3cnccc3c2)c1)Cc1c[nH]c2ccccc12 ZINC000014962534 563008479 /nfs/dbraw/zinc/00/84/79/563008479.db2.gz IDORTMHUPPZYPT-NDEPHWFRSA-N 1 0 494.598 6.127 1 30 JKEFRO CC(C)C1=N[C@H]2CC[C@H]3C=C4C(=O)C[C@]5(C)[C@@H]([C@H](C)[NH+](C)C)[C@H](O)C[C@@]5(C)[C@@H]4CC[C@H]3[C@]2(C)CO1 ZINC000014969926 563009635 /nfs/dbraw/zinc/00/96/35/563009635.db2.gz DPAMXABJCSNDNK-ZSWHFKCKSA-N 1 0 484.725 5.125 1 30 JKEFRO C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)NC(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C ZINC000019371762 563014986 /nfs/dbraw/zinc/01/49/86/563014986.db2.gz CFWRGFJCHUHGTL-RZIGYZOXSA-N 1 0 463.666 5.284 1 30 JKEFRO Fc1ccccc1[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[NH2+]CC1 ZINC000022926820 563017764 /nfs/dbraw/zinc/01/77/64/563017764.db2.gz CSQCMKYFLRHQKN-IBGZPJMESA-N 1 0 450.398 5.026 1 30 JKEFRO Fc1ccccc1[C@@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CC[NH2+]CC1 ZINC000022926816 563017800 /nfs/dbraw/zinc/01/78/00/563017800.db2.gz CSQCMKYFLRHQKN-LJQANCHMSA-N 1 0 450.398 5.026 1 30 JKEFRO C=CC[N@H+]1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(c3ccccc3)C3CC3)c2)C[C@H]1C ZINC000022928117 563018140 /nfs/dbraw/zinc/01/81/40/563018140.db2.gz QJIRJFCKPGNFTF-ULPIOCOXSA-N 1 0 495.667 5.871 1 30 JKEFRO C[NH+]1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@@H](c3cccc(C#N)c3)C2)CC1 ZINC000022935389 563018956 /nfs/dbraw/zinc/01/89/56/563018956.db2.gz KIHMJDSKWULNPW-ISKFKSNPSA-N 1 0 498.046 5.158 1 30 JKEFRO CCC[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2c(C#N)cccc2C1 ZINC000026150690 563022420 /nfs/dbraw/zinc/02/24/20/563022420.db2.gz ZQAMNGCYKZHATK-GDLZYMKVSA-N 1 0 465.641 6.005 1 30 JKEFRO C=CCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)ccc1C(C)(C)C ZINC000026663481 563032923 /nfs/dbraw/zinc/03/29/23/563032923.db2.gz CPAGCDHUPIIFQT-KCQQGECQSA-N 1 0 474.730 5.384 1 30 JKEFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(c1cccc(NC(=O)c3ccc(N=[N+]=[N-])cc3)c1)[C@H](C)N2 ZINC000026937731 563037533 /nfs/dbraw/zinc/03/75/33/563037533.db2.gz VMZMREGAPOZWDT-ZDUSSCGKSA-N 1 0 485.508 5.361 1 30 JKEFRO CCCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096095 563039740 /nfs/dbraw/zinc/03/97/40/563039740.db2.gz NUDVBDVEVKZRKI-QXPQEDMOSA-N 1 0 463.792 6.518 1 30 JKEFRO C=CC[NH2+]CC/N=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027099466 563039838 /nfs/dbraw/zinc/03/98/38/563039838.db2.gz LZLCZRTVPUGUNT-JJYGLQDCSA-N 1 0 489.925 5.206 1 30 JKEFRO C[NH+](C)C[C@@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Cl)c(Cl)c3)cc2)C1=O ZINC000027305545 563042395 /nfs/dbraw/zinc/04/23/95/563042395.db2.gz GVDVILCHMUMRCB-ZSCBSLMYSA-N 1 0 458.385 5.926 3 30 JKEFRO C[NH+](C)C[C@H]1CCC/C(=C\c2ccc(OC(=O)/C=C/c3ccc(Br)cc3)cc2)C1=O ZINC000027309809 563042485 /nfs/dbraw/zinc/04/24/85/563042485.db2.gz UBPOKGSPUNCFQH-BQMIBAALSA-N 1 0 468.391 5.382 1 30 JKEFRO CN(C)c1ccc(-c2cc(-c3ccc(N(C)C)cc3)[s+]c(-c3ccc(N(C)C)cc3)c2)cc1 ZINC000027310343 563042568 /nfs/dbraw/zinc/04/25/68/563042568.db2.gz GBWHVZWEXDFAHF-UHFFFAOYSA-N 1 0 454.663 6.083 1 30 JKEFRO C[N@H+](CCOC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl)CC1(S)CCCCC1 ZINC000027317846 563042710 /nfs/dbraw/zinc/04/27/10/563042710.db2.gz YKGXFSFGJRCVDS-UHFFFAOYSA-N 1 0 481.489 6.387 1 30 JKEFRO COc1ccc(C#Cc2ccc(C#N)cc2)c(C[C@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027657568 563049341 /nfs/dbraw/zinc/04/93/41/563049341.db2.gz AXRIMQKRMWPTBJ-QFIPXVFZSA-N 1 0 468.597 5.089 1 30 JKEFRO COc1ccc(C#Cc2ccccc2)c(CC[C@H](C)[N@H+](C)CCc2cc(OC)cc(OC)c2)c1 ZINC000027720731 563050249 /nfs/dbraw/zinc/05/02/49/563050249.db2.gz ZCDSVDDFPUIQIR-QHCPKHFHSA-N 1 0 457.614 5.608 1 30 JKEFRO COc1ccc(C#Cc2ccc(C(C)C)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027730462 563050695 /nfs/dbraw/zinc/05/06/95/563050695.db2.gz HYPCIONOMZNRCV-XMMPIXPASA-N 1 0 485.668 6.341 1 30 JKEFRO COc1ccc(C#Cc2ccc(Cl)cc2)c(C[C@@H](C)[N@H+](C)CCc2ccc(OC)c(OC)c2)c1 ZINC000027732084 563050786 /nfs/dbraw/zinc/05/07/86/563050786.db2.gz PKPPWCQAAVBIGY-OAQYLSRUSA-N 1 0 478.032 5.871 1 30 JKEFRO C=C(C[NH+](C(C)C)C(C)C)[C@@H]1CCC(C)=C[C@H]1c1c(OC(C)=O)cc(CCCCC)cc1OC(C)=O ZINC000027874317 563052476 /nfs/dbraw/zinc/05/24/76/563052476.db2.gz MTKVBNNMMJLKTR-WUFINQPMSA-N 1 0 497.720 7.385 1 30 JKEFRO N#Cc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCC[NH+]3CCCCC3)cc2)cc1 ZINC000027986460 563053798 /nfs/dbraw/zinc/05/37/98/563053798.db2.gz JJZWBJQNKAJKFQ-UHFFFAOYSA-N 1 0 482.605 6.241 1 30 JKEFRO C=C1CC[C@H](OC(=O)NCCCC[NH3+])C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C ZINC000028003072 563054386 /nfs/dbraw/zinc/05/43/86/563054386.db2.gz YIASHACQCKRQSQ-SODMLILKSA-N 1 0 498.796 8.092 1 30 JKEFRO C=CC[N@@H+](CCCN(C(=O)/C=C/c1ccccc1)c1ccc2c(c1)N(C(C)=O)CC2)Cc1ccccc1 ZINC000028242795 563058715 /nfs/dbraw/zinc/05/87/15/563058715.db2.gz DVWVVCSNWFLQJF-OBGWFSINSA-N 1 0 493.651 5.720 1 30 JKEFRO C=CCN(C(=O)NCc1ccc(OC)cc1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1 ZINC000028356225 563061431 /nfs/dbraw/zinc/06/14/31/563061431.db2.gz JNJVLJAMVUUPMQ-UHFFFAOYSA-N 1 0 497.683 6.079 1 30 JKEFRO N#Cc1ccc(-c2cccc(C[NH2+][C@H]3C[C@H]4C(=O)N(c5cc(Cl)cc(Cl)c5)C(=O)N4C3)c2)cc1 ZINC000028364801 563061926 /nfs/dbraw/zinc/06/19/26/563061926.db2.gz MORWDGMDJBERJV-UPVQGACJSA-N 1 0 491.378 5.231 1 30 JKEFRO CCOc1cccc(-c2cc(C#N)ccc2C[N@H+](C)Cc2cncn2Cc2ccc(C#N)cc2)c1 ZINC000028386879 563063333 /nfs/dbraw/zinc/06/33/33/563063333.db2.gz DGTSSSGHGKXRIS-UHFFFAOYSA-N 1 0 461.569 5.372 1 30 JKEFRO Cc1ccc(/C=C2\CN(C(=O)c3ccc(OCC[NH+](C)C)cc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 ZINC000028642809 563073068 /nfs/dbraw/zinc/07/30/68/563073068.db2.gz GZVCTKADYSYBFS-JUWMQZRYSA-N 1 0 494.635 5.436 1 30 JKEFRO C=CC[C@@H]([NH2+][C@@H](CO)c1ccccc1)c1cn(S(=O)(=O)c2ccc(C)cc2)c2ccccc12 ZINC000028646686 563073353 /nfs/dbraw/zinc/07/33/53/563073353.db2.gz UCHUFZZTDAHJQQ-FTJBHMTQSA-N 1 0 460.599 5.127 1 30 JKEFRO N#Cc1ccc(C2=CC[C@H](N(CC[NH+]3CCCC3)C(=O)Nc3ccc(F)c(Cl)c3)CC2)s1 ZINC000028650267 563073772 /nfs/dbraw/zinc/07/37/72/563073772.db2.gz OKAMPOAKKCFXPX-IBGZPJMESA-N 1 0 473.017 5.978 1 30 JKEFRO CC(C)[NH+](CCN(C(=O)Nc1cccc(Cl)c1)[C@@H]1CC[C@]2(c3cccc(C#N)c3)C[C@@H]2C1)C(C)C ZINC000028649915 563073813 /nfs/dbraw/zinc/07/38/13/563073813.db2.gz GWMONPFDEBTKAQ-WIDNXDAUSA-N 1 0 493.095 6.675 1 30 JKEFRO CC[N@H+](C/C=C/C#CC(C)(C)C)Cc1cccc(OCCN(C)S(=O)(=O)Cc2cccs2)c1 ZINC000028765346 563078609 /nfs/dbraw/zinc/07/86/09/563078609.db2.gz PFXWEANFKZMMHE-VQHVLOKHSA-N 1 0 488.719 5.016 1 30 JKEFRO N=C(Nc1ccc2sc(NC3CC[NH+](Cc4ccc(F)cc4)CC3)nc2c1)c1cccs1 ZINC000028818917 563080333 /nfs/dbraw/zinc/08/03/33/563080333.db2.gz NKTATTDEPZUQAU-UHFFFAOYSA-N 1 0 465.623 5.610 1 30 JKEFRO N#Cc1ccc(Cn2cncc2CN2CCC[N@@H+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000028951592 563087234 /nfs/dbraw/zinc/08/72/34/563087234.db2.gz HMPHPOPMNDWMRM-UHFFFAOYSA-N 1 0 487.651 5.199 1 30 JKEFRO N#CCN(CC(=O)N1CCC[C@H](c2ccccc2)[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000029046153 563092418 /nfs/dbraw/zinc/09/24/18/563092418.db2.gz PZHLUEBYOAPSNB-RDGATRHJSA-N 1 0 485.459 5.194 1 30 JKEFRO N#Cc1ccc(Nc2ccc3c(c2)C(=CNc2ccc(C[NH+]4CCCCC4)cc2)C(=O)NC3=O)cc1 ZINC000029049183 563092764 /nfs/dbraw/zinc/09/27/64/563092764.db2.gz UURMTQDDSATVND-IMRQLAEWSA-N 1 0 477.568 5.011 1 30 JKEFRO N#Cc1ccccc1Nc1ccc2c(c1)C(=CNc1ccc(C[NH+]3CCCCC3)cc1)C(=O)NC2=O ZINC000029049302 563092855 /nfs/dbraw/zinc/09/28/55/563092855.db2.gz WUFWXEAREHVTSF-ITYLOYPMSA-N 1 0 477.568 5.011 1 30 JKEFRO CCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2C=C(O)NC(=[NH2+])NCCCSC)cc1 ZINC000029129141 563096562 /nfs/dbraw/zinc/09/65/62/563096562.db2.gz LKJDBYNCRGUHRD-UHFFFAOYSA-N 1 0 499.080 5.448 1 30 JKEFRO COc1ccc([C@](C#N)(CC#CC[N@H+](C)CC2c3ccccc3-c3ccccc32)C(C)C)cc1OC ZINC000029408982 563102989 /nfs/dbraw/zinc/10/29/89/563102989.db2.gz SGCGOFLHXMRAON-YTTGMZPUSA-N 1 0 478.636 6.259 1 30 JKEFRO CCC[C@](C#N)(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)c1ccc(OC)c(OC)c1 ZINC000032274536 563109646 /nfs/dbraw/zinc/10/96/46/563109646.db2.gz ANIBQGFJJVLYNS-HHHXNRCGSA-N 1 0 454.611 5.237 1 30 JKEFRO C[NH+](C)CCOc1cccc(N2c3ccccc3/C(=N\c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000036185062 563123829 /nfs/dbraw/zinc/12/38/29/563123829.db2.gz NHMZBFDXHUGWJQ-BYNJWEBRSA-N 1 0 453.464 5.445 1 30 JKEFRO CC[NH+](CC)CCC[C@@H](C)NC(=N)NC(=O)c1cccc(F)c1CCc1ccc2ccccc2c1 ZINC000036284516 563125126 /nfs/dbraw/zinc/12/51/26/563125126.db2.gz BGDRDTOCXOOJQF-OAQYLSRUSA-N 1 0 476.640 5.319 1 30 JKEFRO N#Cc1ccccc1-c1ccc(C[NH+]2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1 ZINC000036286992 563125493 /nfs/dbraw/zinc/12/54/93/563125493.db2.gz WDHBXSBNUQDWLT-UHFFFAOYSA-N 1 0 479.574 6.411 1 30 JKEFRO C[C@@H](O[C@H]1CC[C@@H]([NH2+]CC(N)=O)[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000036330254 563125872 /nfs/dbraw/zinc/12/58/72/563125872.db2.gz BNZXSKJMIPTBKX-FRIZENJKSA-N 1 0 492.435 5.331 1 30 JKEFRO CCCCCCCCCCOc1c(OC)cc(C(=O)OCCCC[N+](C)(C)C)cc1OC ZINC000038153573 563132570 /nfs/dbraw/zinc/13/25/70/563132570.db2.gz BSERFLATDPTWGC-UHFFFAOYSA-N 1 0 452.656 5.867 1 30 JKEFRO CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC(=O)NCC[NH+](C)C)NC(=O)C(C)(C)C ZINC000038156698 563132708 /nfs/dbraw/zinc/13/27/08/563132708.db2.gz UAJCZBPGGHQBNM-QKTRXYFASA-N 1 0 497.765 5.423 1 30 JKEFRO CCCCCCCCCCCCCCC[C@@H]1CC[C@@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157436 563132765 /nfs/dbraw/zinc/13/27/65/563132765.db2.gz YQSBUAWYSINAJX-IZLXSDGUSA-N 1 0 494.806 8.168 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@H](COCCCC[n+]2ccsc2)O1 ZINC000038157343 563132768 /nfs/dbraw/zinc/13/27/68/563132768.db2.gz CTHSXQPZCPLVQO-NSOVKSMOSA-N 1 0 482.795 7.835 1 30 JKEFRO CCCCCCCCCCCCCCC[C@H]1CC[C@H](COC(=O)CCCCC[n+]2ccsc2)O1 ZINC000038157435 563132777 /nfs/dbraw/zinc/13/27/77/563132777.db2.gz YQSBUAWYSINAJX-WUFINQPMSA-N 1 0 494.806 8.168 1 30 JKEFRO CCCCCCCCCCCCCCOC[C@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157476 563132816 /nfs/dbraw/zinc/13/28/16/563132816.db2.gz IEMXPNWKCXZPCS-VMPREFPWSA-N 1 0 496.822 7.735 1 30 JKEFRO CCCCCCCCCCCCCCOC[C@@H]1CO[C@H](COCCCCCC[n+]2ccsc2)C1 ZINC000038157477 563132862 /nfs/dbraw/zinc/13/28/62/563132862.db2.gz IEMXPNWKCXZPCS-WDYNHAJCSA-N 1 0 496.822 7.735 1 30 JKEFRO CC[N@@H+](CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)CCNc1cc[nH+]c2cc(Cl)ccc12 ZINC000040395711 563139374 /nfs/dbraw/zinc/13/93/74/563139374.db2.gz YKESVEXHXUOVQS-UHFFFAOYSA-N 1 0 488.835 5.411 1 30 JKEFRO CCOc1ccc(C[NH+](C)C)cc1-c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1 ZINC000040936224 563157889 /nfs/dbraw/zinc/15/78/89/563157889.db2.gz MVYBDSJHHWQUEP-UHFFFAOYSA-N 1 0 481.625 6.829 1 30 JKEFRO CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2F)C1 ZINC000040951309 563159608 /nfs/dbraw/zinc/15/96/08/563159608.db2.gz YWPTTYPLPQAACL-BNDYYXHWSA-N 1 0 498.483 5.252 1 30 JKEFRO Cc1ccc2nc(Nc3c(C#N)cnc4cc(OCCC[NH+]5CCCCC5)c(C)cc43)sc2c1 ZINC000040979707 563162324 /nfs/dbraw/zinc/16/23/24/563162324.db2.gz QSKOLVKPDLINDM-UHFFFAOYSA-N 1 0 471.630 6.331 1 30 JKEFRO CCCCCCCCCCCC[C@@H](O)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000043226541 563168918 /nfs/dbraw/zinc/16/89/18/563168918.db2.gz KDIHVFKNKZYJKN-SSEXGKCCSA-N 1 0 490.776 7.164 1 30 JKEFRO CCCCCCCCCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@H](O)c1ccc(O)cc1 ZINC000043706375 563171016 /nfs/dbraw/zinc/17/10/16/563171016.db2.gz CLNWNLAQIZVCHW-LMSSTIIKSA-N 1 0 474.730 6.488 1 30 JKEFRO CCCCCCCCCCNC(=[NH2+])NC(N)=NOCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000043888674 563171201 /nfs/dbraw/zinc/17/12/01/563171201.db2.gz SSUFUJWACQGKGE-UHFFFAOYSA-N 1 0 494.895 5.917 1 30 JKEFRO CCCCCCCCCCCCCCOc1ccccc1CN(Cc1cccc[n+]1C)C(C)=O ZINC000043920313 563171419 /nfs/dbraw/zinc/17/14/19/563171419.db2.gz OUUYVPGKROWCSF-UHFFFAOYSA-N 1 0 467.718 7.140 1 30 JKEFRO CCCCCCCCCCCCCCCCC[C@H]1OC[C@@H](COCCCC[N+](C)(C)C)O1 ZINC000044324287 563172177 /nfs/dbraw/zinc/17/21/77/563172177.db2.gz WXRNIICIYCTTJB-IZLXSDGUSA-N 1 0 456.776 7.492 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)C1 ZINC000045188377 563174807 /nfs/dbraw/zinc/17/48/07/563174807.db2.gz YWIXSLASVBEZAQ-JOCHJYFZSA-N 1 0 466.585 5.631 1 30 JKEFRO Cc1cc2cc(/C=C/C(=O)NC3CCC(CC[N@@H+]4CCc5ccc(C#N)cc5CC4)CC3)ccc2[nH]1 ZINC000045188654 563174920 /nfs/dbraw/zinc/17/49/20/563174920.db2.gz MVTUOYFGFVZLOI-IZZDOVSWSA-N 1 0 480.656 5.527 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5c(cccc5C)[nH]4)c3)cc2)C1 ZINC000045194812 563177305 /nfs/dbraw/zinc/17/73/05/563177305.db2.gz FPNOQYOZYZKIEU-QHCPKHFHSA-N 1 0 480.612 5.939 1 30 JKEFRO COc1ccc(C=CC(=O)NC2CCC(C[NH+]3CCC(c4c[nH]c5ccccc54)CC3)CC2)cc1 ZINC000045202592 563178887 /nfs/dbraw/zinc/17/88/87/563178887.db2.gz APVCKZHNYULVKZ-XNTDXEJSSA-N 1 0 471.645 6.585 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5c(cccc5C)[nH]4)cc3)c2)C1 ZINC000045202962 563179163 /nfs/dbraw/zinc/17/91/63/563179163.db2.gz FBGNVAWWPFAQRL-QHCPKHFHSA-N 1 0 480.612 5.939 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2ccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)cc2)C1 ZINC000045211154 563179664 /nfs/dbraw/zinc/17/96/64/563179664.db2.gz XIWNMJBMNLHULS-OAQYLSRUSA-N 1 0 484.575 5.770 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3ccc(-c4nc5c(cccc5C)[nH]4)s3)c2)C1 ZINC000045227394 563180066 /nfs/dbraw/zinc/18/00/66/563180066.db2.gz IAFGZTUCIVBFIE-OAQYLSRUSA-N 1 0 486.641 6.001 1 30 JKEFRO N#Cc1ccc2c(c1)CC[N@H+](CCC1CCC(NC(=O)c3ccc(-c4ccccc4)s3)CC1)CC2 ZINC000045227770 563180161 /nfs/dbraw/zinc/18/01/61/563180161.db2.gz YAGNLOPREIKUPB-UHFFFAOYSA-N 1 0 483.681 6.066 1 30 JKEFRO COc1cc(/C=C/C(=O)c2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc(OC)c1OC ZINC000045244986 563181455 /nfs/dbraw/zinc/18/14/55/563181455.db2.gz RBCXJDUMGRFFET-SFQUDFHCSA-N 1 0 490.559 7.054 1 30 JKEFRO CCOc1ccc(Nc2c(-c3ccccc3)c(N[C@H]3CCC[NH2+]C3)c(C#N)c3ccnn32)cc1 ZINC000045245717 563181816 /nfs/dbraw/zinc/18/18/16/563181816.db2.gz LJAKOJUGXNGRAJ-NRFANRHFSA-N 1 0 452.562 5.179 1 30 JKEFRO Clc1cc(Nc2ncnc3sc(C#C[C@H]4CCC[NH2+]4)cc32)ccc1OCc1cccnc1Cl ZINC000045302287 563186298 /nfs/dbraw/zinc/18/62/98/563186298.db2.gz MZTUKYNMJJZOCK-MRXNPFEDSA-N 1 0 496.423 5.819 1 30 JKEFRO CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)[C@H](Cc1ccc(F)cc1)[C@H]1CCC[NH2+]C1 ZINC000045322697 563188510 /nfs/dbraw/zinc/18/85/10/563188510.db2.gz OPDMMKQMLPDIPW-LAUBAEHRSA-N 1 0 490.463 5.680 1 30 JKEFRO Cn1c(/C=C/C(=O)NC2CCC(CC[N@@H+]3CCc4ccc(C#N)cc4CC3)CC2)cc2ccccc21 ZINC000045324486 563189190 /nfs/dbraw/zinc/18/91/90/563189190.db2.gz KQXQFIBLBTYKPL-OUKQBFOZSA-N 1 0 480.656 5.229 1 30 JKEFRO C=CCOC(=O)N1CC[C@@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5cc(F)ccc5[nH]4)c3)c2)C1 ZINC000045334656 563189638 /nfs/dbraw/zinc/18/96/38/563189638.db2.gz HJUZMEANYYFXEX-NRFANRHFSA-N 1 0 484.575 5.770 1 30 JKEFRO C=CCOC(=O)N1CC[C@H](C[NH2+]Cc2cccc(-c3cccc(-c4nc5c(cccc5C)[nH]4)c3)c2)C1 ZINC000045338866 563190840 /nfs/dbraw/zinc/19/08/40/563190840.db2.gz HIOPIGPWANHKSL-HSZRJFAPSA-N 1 0 480.612 5.939 1 30 JKEFRO C[N@H+]1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](OS(=O)(=O)Cc1ccccc1)c1ccccc1 ZINC000045390946 563195081 /nfs/dbraw/zinc/19/50/81/563195081.db2.gz PPMNSHBRYCRZHM-XQFUHLNNSA-N 1 0 491.653 5.790 1 30 JKEFRO C[C@@]12CCC[C@@H](/C1=N\O)[C@H](c1ccc(Br)cc1)[NH2+][C@@H]2c1ccc(Br)cc1 ZINC000049032784 563197998 /nfs/dbraw/zinc/19/79/98/563197998.db2.gz HGKQCIHPZXQRKN-NWACQXESSA-N 1 0 478.228 6.234 1 30 JKEFRO CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)[N@@H+](CC1CCC1)CC3 ZINC000049775425 563203535 /nfs/dbraw/zinc/20/35/35/563203535.db2.gz NMBRVQFJGSDIBO-FAOMPSFFSA-N 1 0 451.739 8.065 1 30 JKEFRO COc1cc(Nc2c(C#N)cnc3cc(/C=C/CC[NH+](C)C)c(OC)cc32)c(Cl)cc1Cl ZINC000049802186 563204000 /nfs/dbraw/zinc/20/40/00/563204000.db2.gz OACPQGNFHLIFFK-FNORWQNLSA-N 1 0 471.388 6.139 1 30 JKEFRO CCCCCCCCCCCCN1C(=O)CSC12CCC(C(=O)[C@@H]([NH3+])Cc1ccccc1)CC2 ZINC000049888701 563204721 /nfs/dbraw/zinc/20/47/21/563204721.db2.gz XXFVQWPLGWDJJA-QCRRVSAXSA-N 1 0 486.766 6.508 1 30 JKEFRO CCCCCCCCCCCCCCCCCCCCCCC[NH2+]CCc1c[nH]c2ccccc12 ZINC000053295023 563205597 /nfs/dbraw/zinc/20/55/97/563205597.db2.gz CDWZCBBLJKWMPF-UHFFFAOYSA-N 1 0 482.841 10.512 1 30 JKEFRO C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(Br)cc1)[NH2+][C@@H]2c1ccc(Br)cc1 ZINC000058519497 563206818 /nfs/dbraw/zinc/20/68/18/563206818.db2.gz HGKQCIHPZXQRKN-QBVSUAIGSA-N 1 0 478.228 6.234 1 30 JKEFRO C=C[C@H]1CN2CCc3c4cc(O)ccc4[nH]c3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1C ZINC000058575611 563207633 /nfs/dbraw/zinc/20/76/33/563207633.db2.gz QYONROBEKPAESK-HVYZTVOGSA-N 1 0 466.629 5.695 1 30 JKEFRO C=C(CO)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H]([NH3+])C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 ZINC000058582041 563207771 /nfs/dbraw/zinc/20/77/71/563207771.db2.gz WCGACJRBLKTESN-ROUWMTJPSA-N 1 0 457.743 5.936 1 30 JKEFRO CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C[N+](C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000058640495 563208598 /nfs/dbraw/zinc/20/85/98/563208598.db2.gz FCPHDLSQAXUPEJ-XQUGMKHWSA-N 1 0 486.805 7.646 1 30 JKEFRO COc1c(O)ccc2c1C1=C(/C(=C/c3ccc(F)cc3/C=N/O)O2)[C@H]2C(C)=CC(C)(C)[NH2+][C@@H]2C=C1 ZINC000028823353 581100617 /nfs/dbraw/zinc/10/06/17/581100617.db2.gz RHOQTWMGMQTAML-FLEBPXKCSA-N 1 0 474.532 5.418 1 30 JKEFRO