smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCC[NH+]4CCCCC4)ccc3c2=O)cc1 ZINC000004004773 194369026 /nfs/dbraw/zinc/36/90/26/194369026.db2.gz RKDCMYAFNZHGPH-UHFFFAOYSA-N 1 0 450.539 2.353 50 0 JEAARO Cc1ccc(C)c(Cn2c(N3CC[NH+](CCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009714301 194910152 /nfs/dbraw/zinc/91/01/52/194910152.db2.gz JDBCRIQJFKQBBF-UHFFFAOYSA-N 1 0 472.593 2.453 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000009860336 195000544 /nfs/dbraw/zinc/00/05/44/195000544.db2.gz ZXFORSPIMMWTSB-OALUTQOASA-N 1 0 450.630 2.219 50 0 JEAARO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009860379 195000676 /nfs/dbraw/zinc/00/06/76/195000676.db2.gz FNSUMAKNBWNIDW-UXHICEINSA-N 1 0 462.641 2.457 50 0 JEAARO C[C@@H]([NH2+]Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012768987 195116168 /nfs/dbraw/zinc/11/61/68/195116168.db2.gz ALUZPYISFSXPHM-QGZVFWFLSA-N 1 0 459.568 2.384 50 0 JEAARO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000012868509 195162532 /nfs/dbraw/zinc/16/25/32/195162532.db2.gz PUEPEDGZSJJHQW-JOCHJYFZSA-N 1 0 461.584 2.187 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020649645 195195639 /nfs/dbraw/zinc/19/56/39/195195639.db2.gz SWFARLVAVGTGDX-DHIUTWEWSA-N 1 0 480.565 2.315 50 0 JEAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000020676073 195200855 /nfs/dbraw/zinc/20/08/55/195200855.db2.gz KRVKUAOWCHFAIM-UHFFFAOYSA-N 1 0 485.592 2.264 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1ccc(C)c2C ZINC000020757462 195216334 /nfs/dbraw/zinc/21/63/34/195216334.db2.gz GAMXDHAMYUEFIM-RRHHDSEZSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000020757497 195216483 /nfs/dbraw/zinc/21/64/83/195216483.db2.gz PJFNFMLIJCUIDD-ZUVQJFRASA-N 1 0 458.518 2.086 50 0 biogenic JEAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCCN3CC[NH+](C)CC3)CC2)c2ccccc2O1 ZINC000020902391 195241650 /nfs/dbraw/zinc/24/16/50/195241650.db2.gz ONSCBFQSZUHYOC-OAQYLSRUSA-N 1 0 457.619 2.250 50 0 JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CNC(=O)c3cccc(F)c3)n2CC1 ZINC000020907439 195245333 /nfs/dbraw/zinc/24/53/33/195245333.db2.gz UGEXNLLGGPDWLJ-UHFFFAOYSA-N 1 0 469.517 2.431 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000020918127 195246757 /nfs/dbraw/zinc/24/67/57/195246757.db2.gz AZGHZENUIXVVRA-QHCPKHFHSA-N 1 0 451.571 2.082 50 0 JEAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@@H]2CCCN32)CC1 ZINC000020917977 195246785 /nfs/dbraw/zinc/24/67/85/195246785.db2.gz AOSVAPDLOHHRLV-QHCPKHFHSA-N 1 0 467.614 2.452 50 0 JEAARO Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000020944038 195256291 /nfs/dbraw/zinc/25/62/91/195256291.db2.gz IUZVELMIPBHSLW-UHFFFAOYSA-N 1 0 456.566 2.176 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nc(-c4ccc(OC)cc4)no3)C2)CC1 ZINC000020924097 195248854 /nfs/dbraw/zinc/24/88/54/195248854.db2.gz PFFLQJPXWPAEOQ-HXUWFJFHSA-N 1 0 456.591 2.105 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nc(-c4ccc(OC)cc4)no3)C2)CC1 ZINC000020924209 195248878 /nfs/dbraw/zinc/24/88/78/195248878.db2.gz MYJQZGIIDNLTCB-OAQYLSRUSA-N 1 0 470.618 2.496 50 0 JEAARO CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCN(c2ccccc2F)CC1 ZINC000020926155 195249195 /nfs/dbraw/zinc/24/91/95/195249195.db2.gz PZEAFZLZJQCRKZ-UHFFFAOYSA-N 1 0 458.578 2.182 50 0 biogenic JEAARO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(C)cc1)CC2 ZINC000020996140 195264605 /nfs/dbraw/zinc/26/46/05/195264605.db2.gz RYCRGRKCYXMKNG-OAQYLSRUSA-N 1 0 467.566 2.391 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCC[NH+]1CCCCC1 ZINC000021023151 195268419 /nfs/dbraw/zinc/26/84/19/195268419.db2.gz CSOQFRJMANKSEK-QHCPKHFHSA-N 1 0 476.643 2.131 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)C[S@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021109949 195277515 /nfs/dbraw/zinc/27/75/15/195277515.db2.gz LBVILZAHSXDBQE-DHUJRADRSA-N 1 0 496.681 2.446 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)sc2n1 ZINC000021148440 195281882 /nfs/dbraw/zinc/28/18/82/195281882.db2.gz WJMOWNXNHHIDHI-LJQANCHMSA-N 1 0 454.600 2.314 50 0 JEAARO CN(CC(=O)N1CC[NH+](C2CCCCC2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000021532140 195309959 /nfs/dbraw/zinc/30/99/59/195309959.db2.gz GLTKSRMBZHJRJW-UHFFFAOYSA-N 1 0 462.616 2.059 50 0 JEAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927356 195334866 /nfs/dbraw/zinc/33/48/66/195334866.db2.gz BPSMDXYJGLSREO-FQEVSTJZSA-N 1 0 489.690 2.090 50 0 JEAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@@H]3CC[N@@H+](C(C)C)C3)c12 ZINC000058087305 195364586 /nfs/dbraw/zinc/36/45/86/195364586.db2.gz DWIIQIIIUCOEFY-WMZOPIPTSA-N 1 0 459.616 2.437 50 0 JEAARO CS(=O)(=O)Nc1cc(C(=O)N2CCN(c3ccc(Cl)cc3)CC2)ccc1N1CC[NH2+]CC1 ZINC000096495052 130106674 /nfs/dbraw/zinc/10/66/74/130106674.db2.gz JEBVSFQHKYLWQD-UHFFFAOYSA-N 1 0 478.018 2.084 50 0 JEAARO CC(C)CC(=O)C(=O)N1CCC([C@@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000014878891 519573849 /nfs/dbraw/zinc/57/38/49/519573849.db2.gz RZUWUHFVRPMBRA-AREMUKBSSA-N 1 0 470.614 2.325 50 0 JEAARO CC(=O)N1CCN(c2cc(C(C)C)nc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)n2)CC1 ZINC000036049816 519591202 /nfs/dbraw/zinc/59/12/02/519591202.db2.gz BNUQHMLPZBNPHP-UHFFFAOYSA-N 1 0 474.631 2.445 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(-c4noc(CC)n4)cs3)C2)CC1 ZINC000033279410 519856572 /nfs/dbraw/zinc/85/65/72/519856572.db2.gz XNFIGSDCPRCDAO-INIZCTEOSA-N 1 0 481.644 2.315 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCSCC3)ccc2Cl)CC1 ZINC000033131495 519858294 /nfs/dbraw/zinc/85/82/94/519858294.db2.gz LBRLOIWOZSMVHZ-UHFFFAOYSA-N 1 0 489.107 2.225 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCC[N@H+](C)CCc1ccccc1)cn2C ZINC000004436141 520813945 /nfs/dbraw/zinc/81/39/45/520813945.db2.gz JUDMGADFXQPHCI-UHFFFAOYSA-N 1 0 498.649 2.473 50 0 JEAARO CCn1c(=O)c2ccccc2n(CC(=O)NC[C@H](c2cccc(OC)c2)[NH+](CC)CC)c1=O ZINC000022700828 520862477 /nfs/dbraw/zinc/86/24/77/520862477.db2.gz MYBURLQDRGPTPP-JOCHJYFZSA-N 1 0 452.555 2.391 50 0 JEAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOC)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034120 521412778 /nfs/dbraw/zinc/41/27/78/521412778.db2.gz YUNXMBOJOWBCKZ-UHFFFAOYSA-N 1 0 460.600 2.226 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ccc(Cl)nn4)CC3)C2=O)cc1 ZINC000019890265 521481695 /nfs/dbraw/zinc/48/16/95/521481695.db2.gz VMVYYJIBFLCEOM-QGZVFWFLSA-N 1 0 457.918 2.197 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)cc3C)c2)CC1 ZINC000033033321 521670098 /nfs/dbraw/zinc/67/00/98/521670098.db2.gz XJLPIYGBYKSXOY-UHFFFAOYSA-N 1 0 485.654 2.292 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482252 521680828 /nfs/dbraw/zinc/68/08/28/521680828.db2.gz NEYTXEXYDVUZHV-NRFANRHFSA-N 1 0 489.661 2.193 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877748 521702798 /nfs/dbraw/zinc/70/27/98/521702798.db2.gz GGMALDOVGOSMLV-VWLOTQADSA-N 1 0 472.634 2.172 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2ccccc2F)C1=O ZINC000012244653 521759723 /nfs/dbraw/zinc/75/97/23/521759723.db2.gz UZSKPHGZNGXQPU-AREMUKBSSA-N 1 0 482.556 2.239 50 0 JEAARO CCc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCCC2)C(=O)CO3)c1 ZINC000037512982 521776181 /nfs/dbraw/zinc/77/61/81/521776181.db2.gz KARVHCBONABDOT-UHFFFAOYSA-N 1 0 465.550 2.448 50 0 JEAARO CC[C@H](C)[C@@H]([NH3+])C(=O)NCCCCCC(=O)N1CCOCCOc2ccccc2OCCOCC1 ZINC000004577566 521828032 /nfs/dbraw/zinc/82/80/32/521828032.db2.gz WZNJYMWLHLXODV-SQJMNOBHSA-N 1 0 493.645 2.370 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)NCCCn1cccn1)CC[N@@H+](Cc1sccc1C)CC2 ZINC000020452478 522016818 /nfs/dbraw/zinc/01/68/18/522016818.db2.gz QCIULJHNUAIYAC-UHFFFAOYSA-N 1 0 455.584 2.302 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@H](O)COc2cccc(OC)c2)cc1 ZINC000012218199 522030464 /nfs/dbraw/zinc/03/04/64/522030464.db2.gz NPSZGEWGEGNLEX-SFTDATJTSA-N 1 0 456.539 2.392 50 0 JEAARO COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(C)c2)cc(OC)c1OC ZINC000045966972 522063369 /nfs/dbraw/zinc/06/33/69/522063369.db2.gz NSNAGIAMBYKLJH-UHFFFAOYSA-N 1 0 455.555 2.485 50 0 JEAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](C[C@H](C)Cc2ccc4c(c2)OCO4)CC3)o1 ZINC000014989179 522961222 /nfs/dbraw/zinc/96/12/22/522961222.db2.gz ORPBCJAHSUOKQY-QGZVFWFLSA-N 1 0 481.553 2.413 50 0 JEAARO CN(CCc1noc(-c2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)n1)C(=O)c1ccc(F)cc1 ZINC000033273532 522995352 /nfs/dbraw/zinc/99/53/52/522995352.db2.gz FFARQIVLOBRSLD-UHFFFAOYSA-N 1 0 494.571 2.168 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012244549 523316645 /nfs/dbraw/zinc/31/66/45/523316645.db2.gz SMNYUEFKRYVABA-QFIPXVFZSA-N 1 0 470.639 2.224 50 0 JEAARO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1 ZINC000014981463 523760585 /nfs/dbraw/zinc/76/05/85/523760585.db2.gz XZVCUCODKSVZKV-XMMPIXPASA-N 1 0 491.592 2.483 50 0 JEAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cn(C)nc1C)CC2 ZINC000014746836 523799808 /nfs/dbraw/zinc/79/98/08/523799808.db2.gz XYUOOECDRJVHFW-UHFFFAOYSA-N 1 0 451.571 2.141 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(NC(C)=O)cc1)CC2 ZINC000014752840 523803137 /nfs/dbraw/zinc/80/31/37/523803137.db2.gz HQKWTFUPMLGVJY-UHFFFAOYSA-N 1 0 465.554 2.485 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000033053192 523899303 /nfs/dbraw/zinc/89/93/03/523899303.db2.gz JBDLVPNNPMIFEC-UHFFFAOYSA-N 1 0 491.702 2.219 50 0 JEAARO C[NH+]1CCN(CCN2C(=O)c3ccc(-c4ccco4)n3C[C@]2(C)C(=O)NC2CCCC2)CC1 ZINC000021864233 523902130 /nfs/dbraw/zinc/90/21/30/523902130.db2.gz NAJDJHUJZQTZGY-RUZDIDTESA-N 1 0 453.587 2.269 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)c(Cl)c2)c1 ZINC000033034123 523924620 /nfs/dbraw/zinc/92/46/20/523924620.db2.gz CRBSWCASQHRUEE-UHFFFAOYSA-N 1 0 466.991 2.235 50 0 JEAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@](C)(c3ccccc3)C2=O)CC1 ZINC000012528152 523926548 /nfs/dbraw/zinc/92/65/48/523926548.db2.gz ROMRXVJSWPZLMH-HSZRJFAPSA-N 1 0 455.946 2.498 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc(CNC(=O)CCc4cccnc4)n3CC2)c(OC)c1OC ZINC000014881844 524039727 /nfs/dbraw/zinc/03/97/27/524039727.db2.gz MYDGHLKNCCJPAR-UHFFFAOYSA-N 1 0 480.569 2.006 50 0 JEAARO Cc1ccc[n+](C2=C(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C(=O)c3ccccc3C2=O)c1 ZINC000001877818 524102779 /nfs/dbraw/zinc/10/27/79/524102779.db2.gz GDYAECDGEXBVNE-UHFFFAOYSA-O 1 0 450.452 2.417 50 0 JEAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)CC2)c1 ZINC000033269427 524124755 /nfs/dbraw/zinc/12/47/55/524124755.db2.gz ISWPOPOTYQAGPN-UHFFFAOYSA-N 1 0 487.670 2.245 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)C2CCN(c3nn4c(nc5c(c4=O)CCCC5)s3)CC2)C1 ZINC000021664215 524223805 /nfs/dbraw/zinc/22/38/05/524223805.db2.gz DOLPKILLNVUBTD-QGZVFWFLSA-N 1 0 472.659 2.484 50 0 JEAARO COc1ccc(Cl)cc1S(=O)(=O)N(CCC(=O)N1CC[NH2+]CC1)CCc1ccccc1 ZINC000045944314 524247394 /nfs/dbraw/zinc/24/73/94/524247394.db2.gz AGBOFICKSQQAFX-UHFFFAOYSA-N 1 0 466.003 2.404 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033601 524322471 /nfs/dbraw/zinc/32/24/71/524322471.db2.gz XFBCOCQXRQTWCN-UHFFFAOYSA-N 1 0 472.611 2.295 50 0 JEAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000020517687 524411592 /nfs/dbraw/zinc/41/15/92/524411592.db2.gz YJOVIDPWQILJHJ-NRGSMNHXSA-N 1 0 480.952 2.456 50 0 JEAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3nn(-c4ccc(F)cc4)c(=O)n(C)c3=O)CC2)cc1 ZINC000064967015 524436083 /nfs/dbraw/zinc/43/60/83/524436083.db2.gz PNCFNVUQEQGLOQ-UHFFFAOYSA-N 1 0 465.529 2.021 50 0 JEAARO Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)C3CCN(c4nc5cccnc5n(C)c4=O)CC3)C2)cc1 ZINC000033259103 524467230 /nfs/dbraw/zinc/46/72/30/524467230.db2.gz NXFKXLVAYDXSEQ-NRFANRHFSA-N 1 0 474.609 2.492 50 0 JEAARO Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033724 524807136 /nfs/dbraw/zinc/80/71/36/524807136.db2.gz QOLUAWJILQNKKK-IBGZPJMESA-N 1 0 458.584 2.114 50 0 JEAARO COc1ncccc1C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000014878701 525034679 /nfs/dbraw/zinc/03/46/79/525034679.db2.gz VJXFZTSPMKTDIJ-MHZLTWQESA-N 1 0 493.608 2.427 50 0 JEAARO Cc1ccccc1N1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000012245331 525224584 /nfs/dbraw/zinc/22/45/84/525224584.db2.gz WWOROADJSGENOV-HHHXNRCGSA-N 1 0 480.584 2.431 50 0 JEAARO C[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000022808367 525332774 /nfs/dbraw/zinc/33/27/74/525332774.db2.gz BRUNKYLNCRFJTN-HHHXNRCGSA-N 1 0 471.561 2.456 50 0 JEAARO Cc1c(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048220 525583284 /nfs/dbraw/zinc/58/32/84/525583284.db2.gz KLVLLTCNBRQKSB-UHFFFAOYSA-N 1 0 494.621 2.438 50 0 JEAARO Cc1c(C(=O)NCC[NH+]2CCCCC2)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 ZINC000014992405 525611159 /nfs/dbraw/zinc/61/11/59/525611159.db2.gz IIMXYRVNWHJDKU-OAHLLOKOSA-N 1 0 451.618 2.062 50 0 JEAARO O=C(NCc1cccnc1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033033817 526768868 /nfs/dbraw/zinc/76/88/68/526768868.db2.gz DHLYTVSBLFPWMH-UHFFFAOYSA-N 1 0 469.542 2.361 50 0 JEAARO Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)c(=O)c21 ZINC000020415730 527110724 /nfs/dbraw/zinc/11/07/24/527110724.db2.gz ZZPXOARBVXYOHH-UHFFFAOYSA-N 1 0 464.614 2.345 50 0 JEAARO Cn1c2ccccc2n(CCC(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)c(=O)c1=O ZINC000033272418 527112240 /nfs/dbraw/zinc/11/22/40/527112240.db2.gz GJSWTAQRMBPONC-UHFFFAOYSA-N 1 0 452.530 2.258 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033263208 527205129 /nfs/dbraw/zinc/20/51/29/527205129.db2.gz JKRVSBIJIOKXMN-MRXNPFEDSA-N 1 0 488.589 2.384 50 0 JEAARO NS(=O)(=O)c1ccc(CCNC(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000021822134 527309889 /nfs/dbraw/zinc/30/98/89/527309889.db2.gz GSBVFUPTVOHSBB-UHFFFAOYSA-N 1 0 492.645 2.400 50 0 JEAARO O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033263450 527399951 /nfs/dbraw/zinc/39/99/51/527399951.db2.gz QUXVYDLFXPZYKM-QGZVFWFLSA-N 1 0 470.599 2.245 50 0 JEAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]CC(C)(C)N1CCOCC1)C2 ZINC000023153268 527543820 /nfs/dbraw/zinc/54/38/20/527543820.db2.gz AJCJMSPQJYGPPA-NRFANRHFSA-N 1 0 451.615 2.176 50 0 JEAARO Cn1nc(C(=O)NCCN2CCOCC2)c2c1CC[C@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014747591 527544933 /nfs/dbraw/zinc/54/49/33/527544933.db2.gz NHWMLUKJIKGUBS-SFHVURJKSA-N 1 0 465.520 2.148 50 0 JEAARO CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)[C@@H]4C2=O)cc1 ZINC000009134417 554931994 /nfs/dbraw/zinc/93/19/94/554931994.db2.gz CZQSEWAPEQJEMY-VLECTGLKSA-N 1 0 466.582 2.357 50 0 JEAARO CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009135121 554932143 /nfs/dbraw/zinc/93/21/43/554932143.db2.gz WTCBCZIJAIWCMP-NRFANRHFSA-N 1 0 492.576 2.159 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009338872 555107478 /nfs/dbraw/zinc/10/74/78/555107478.db2.gz LNTXHUJPKBLPNO-GOSISDBHSA-N 1 0 488.610 2.295 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348146 555114406 /nfs/dbraw/zinc/11/44/06/555114406.db2.gz YYJXDZGLZDJNEF-DLRJPAPCSA-N 1 0 464.360 2.252 50 0 JEAARO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009529905 555324377 /nfs/dbraw/zinc/32/43/77/555324377.db2.gz YMIGWVNCQSKKHU-VQTJNVASSA-N 1 0 462.641 2.457 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000009529916 555324391 /nfs/dbraw/zinc/32/43/91/555324391.db2.gz XQJWGVJDRBSCRF-OALUTQOASA-N 1 0 450.630 2.219 50 0 JEAARO CN1CCN(S(=O)(=O)c2ccc(N3CCC[N@H+](Cc4ccc(Cl)cc4)CC3)nc2)CC1 ZINC000009639631 555349144 /nfs/dbraw/zinc/34/91/44/555349144.db2.gz ICLQGQLPNSDMRT-UHFFFAOYSA-N 1 0 464.035 2.383 50 0 JEAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)C[C@@H](C)O1 ZINC000009670195 555386562 /nfs/dbraw/zinc/38/65/62/555386562.db2.gz FJDDTHWFVKDKHE-RTBURBONSA-N 1 0 472.611 2.489 50 0 JEAARO CCC[NH+](CCC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677500 555401774 /nfs/dbraw/zinc/40/17/74/555401774.db2.gz BWTDXGQTJCGKBA-UHFFFAOYSA-N 1 0 453.634 2.330 50 0 JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1 ZINC000009714225 555442797 /nfs/dbraw/zinc/44/27/97/555442797.db2.gz DIBOSIYBRPPSTL-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O ZINC000009727386 555461080 /nfs/dbraw/zinc/46/10/80/555461080.db2.gz UJHPJKLKMHJLJN-LJQANCHMSA-N 1 0 452.559 2.337 50 0 JEAARO COc1cccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)c1 ZINC000010105047 555618500 /nfs/dbraw/zinc/61/85/00/555618500.db2.gz CGPOFKKIWCIAKT-KRWDZBQOSA-N 1 0 452.559 2.179 50 0 JEAARO CC1=NN(CC[NH+]2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C ZINC000010108926 555618759 /nfs/dbraw/zinc/61/87/59/555618759.db2.gz BDMUWUMRKYAJIH-SFHVURJKSA-N 1 0 463.586 2.145 50 0 JEAARO CC1=NN(CC[NH+]2CCC(Cc3ccccc3)CC2)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C ZINC000010108925 555618836 /nfs/dbraw/zinc/61/88/36/555618836.db2.gz BDMUWUMRKYAJIH-GOSISDBHSA-N 1 0 463.586 2.145 50 0 JEAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000020114198 555651672 /nfs/dbraw/zinc/65/16/72/555651672.db2.gz QOUNADHOEDLQMX-PKTZIBPZSA-N 1 0 486.638 2.430 50 0 JEAARO Cn1c2nnc(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)n2c2ccsc2c1=O ZINC000020132385 555657012 /nfs/dbraw/zinc/65/70/12/555657012.db2.gz VIYQWZURGPYXOB-UHFFFAOYSA-N 1 0 450.568 2.356 50 0 JEAARO COc1ccc([C@H](CNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000014158472 555715536 /nfs/dbraw/zinc/71/55/36/555715536.db2.gz RVFFKAUAKPSCRN-NRFANRHFSA-N 1 0 470.595 2.467 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)C(C)C)ccc21 ZINC000020232179 555722340 /nfs/dbraw/zinc/72/23/40/555722340.db2.gz NRBVDYJVKBPRMM-IECBHUPTSA-N 1 0 492.686 2.383 50 0 JEAARO CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[NH+]1CCN(c2cc(C)ccc2C)CC1 ZINC000020531872 555799519 /nfs/dbraw/zinc/79/95/19/555799519.db2.gz WKUQEWMSJUPQAM-UHFFFAOYSA-N 1 0 482.625 2.186 50 0 biogenic JEAARO c1cc(C[NH2+]CCCN2CCOCC2)n(-c2nnc(N3CCN(Cc4ccccc4)CC3)s2)c1 ZINC000020576294 555830983 /nfs/dbraw/zinc/83/09/83/555830983.db2.gz VAYIVXJQNDZSNE-UHFFFAOYSA-N 1 0 481.670 2.463 50 0 JEAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1 ZINC000015000134 555844692 /nfs/dbraw/zinc/84/46/92/555844692.db2.gz JTUKIFWSIFRGIB-IBGZPJMESA-N 1 0 473.647 2.170 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000015000489 555845004 /nfs/dbraw/zinc/84/50/04/555845004.db2.gz RKGLTGYLVSNIIA-AREMUKBSSA-N 1 0 498.027 2.028 50 0 JEAARO CN(C[C@H](O)c1ccccc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011872117 555847429 /nfs/dbraw/zinc/84/74/29/555847429.db2.gz XDQASTSPSADWIX-OFVILXPXSA-N 1 0 471.985 2.480 50 0 JEAARO CC(=O)Nc1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 ZINC000015068590 555868802 /nfs/dbraw/zinc/86/88/02/555868802.db2.gz SAYXPZCLELJCGE-UHFFFAOYSA-N 1 0 450.518 2.293 50 0 JEAARO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)N(CC=C(C)C)C2)nn1 ZINC000011967083 555872220 /nfs/dbraw/zinc/87/22/20/555872220.db2.gz XDDRTAQVKGXPEC-MPJJRAAHSA-N 1 0 458.607 2.027 50 0 JEAARO O=C(NCCc1nnc2n1CCN(Cc1ccc(C[NH+]3CCCCC3)s1)CC2)C1CCOCC1 ZINC000011970606 555873513 /nfs/dbraw/zinc/87/35/13/555873513.db2.gz QWSFPZWDQMWWII-UHFFFAOYSA-N 1 0 486.686 2.469 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O ZINC000012035744 555888813 /nfs/dbraw/zinc/88/88/13/555888813.db2.gz WEZBPEALEJRGPT-UQBPGWFLSA-N 1 0 459.562 2.192 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@@H]32)C1=O ZINC000015319408 555897218 /nfs/dbraw/zinc/89/72/18/555897218.db2.gz GAAPDSWHBIEVAT-XLXVEECESA-N 1 0 467.909 2.243 50 0 JEAARO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([N@@H+]3CCCN(c4ncccn4)CC3)CC2)cc1 ZINC000012152445 555926276 /nfs/dbraw/zinc/92/62/76/555926276.db2.gz BFVDKUAWJUPURR-DEOSSOPVSA-N 1 0 491.640 2.056 50 0 JEAARO CN(Cc1nc2cc(F)ccc2[nH]1)C(=O)C[C@@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000012158547 555929203 /nfs/dbraw/zinc/92/92/03/555929203.db2.gz PHMZRJAVICTIRZ-VWLOTQADSA-N 1 0 483.519 2.448 50 0 JEAARO CCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000015723848 555959034 /nfs/dbraw/zinc/95/90/34/555959034.db2.gz NFVCWXYEXYJPAP-RUZDIDTESA-N 1 0 472.634 2.172 50 0 JEAARO COc1cc(COC[C@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC ZINC000022915505 555969685 /nfs/dbraw/zinc/96/96/85/555969685.db2.gz MWKONKYKMAZZIA-HXUWFJFHSA-N 1 0 474.554 2.136 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936453 555989074 /nfs/dbraw/zinc/98/90/74/555989074.db2.gz FZIJLNVSPKZUCX-DEOSSOPVSA-N 1 0 465.598 2.472 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)CC1 ZINC000022937908 555990991 /nfs/dbraw/zinc/99/09/91/555990991.db2.gz HOVWWJOQBNWPOI-JOCHJYFZSA-N 1 0 489.686 2.113 50 0 JEAARO COc1ccc(C[N@@H+]2CCCN(Cc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1 ZINC000023007557 555999504 /nfs/dbraw/zinc/99/95/04/555999504.db2.gz IPXPSRXAUCZBAX-UHFFFAOYSA-N 1 0 459.612 2.424 50 0 JEAARO CCCCN(C(=O)CN1CCC[N@H+](Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000023077927 556005505 /nfs/dbraw/zinc/00/55/05/556005505.db2.gz UGJVQNUWUMIVNA-UHFFFAOYSA-N 1 0 484.645 2.116 50 0 JEAARO COc1ccc(CNC(=O)C(=O)NC[C@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000023203192 556030919 /nfs/dbraw/zinc/03/09/19/556030919.db2.gz UINPXUACSAUYDX-AREMUKBSSA-N 1 0 487.604 2.382 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CN1CCC[N@H+](Cc2ccccc2)CC1 ZINC000023354940 556048403 /nfs/dbraw/zinc/04/84/03/556048403.db2.gz UDSNBBSMNUHTSM-UHFFFAOYSA-N 1 0 486.638 2.162 50 0 JEAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000015956669 556088746 /nfs/dbraw/zinc/08/87/46/556088746.db2.gz HUNPJPIHFBDLNE-UJAPCULTSA-N 1 0 480.952 2.143 50 0 biogenic JEAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000015956671 556088827 /nfs/dbraw/zinc/08/88/27/556088827.db2.gz HUNPJPIHFBDLNE-WKVINZIJSA-N 1 0 480.952 2.143 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cc(C)cc2C ZINC000015970089 556095966 /nfs/dbraw/zinc/09/59/66/556095966.db2.gz KAMZZEXAJMOTQQ-YHZQYDDPSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000016010032 556109073 /nfs/dbraw/zinc/10/90/73/556109073.db2.gz ODVQLXGKARNUNG-BKJGLDIHSA-N 1 0 466.925 2.147 50 0 JEAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]21 ZINC000016010138 556109360 /nfs/dbraw/zinc/10/93/60/556109360.db2.gz YSIZNFPCELLMEC-PBWVOLNLSA-N 1 0 473.316 2.184 50 0 JEAARO COc1cccc(-c2cc(C(=O)NCCC[NH+](C)C)c3c(C)nn([C@@H]4CCS(=O)(=O)C4)c3n2)c1 ZINC000016992887 556196689 /nfs/dbraw/zinc/19/66/89/556196689.db2.gz LEEFYOHABKVSTR-GOSISDBHSA-N 1 0 485.610 2.456 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1 ZINC000017012851 556203057 /nfs/dbraw/zinc/20/30/57/556203057.db2.gz AYNJKSHEURAVNR-UHFFFAOYSA-N 1 0 492.649 2.300 50 0 JEAARO O=C(NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1)[C@H]1COc2ccccc2O1 ZINC000017179113 556233995 /nfs/dbraw/zinc/23/39/95/556233995.db2.gz ARPWRMWRUXWHNQ-XMMPIXPASA-N 1 0 499.575 2.105 50 0 JEAARO COCCN(C(=O)C[NH2+][C@H](C)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013039299 556239790 /nfs/dbraw/zinc/23/97/90/556239790.db2.gz MBQADVLOCQMGHW-MRXNPFEDSA-N 1 0 485.972 2.151 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018077751 556284556 /nfs/dbraw/zinc/28/45/56/556284556.db2.gz CBEQSWYDIKCIBV-PKTZIBPZSA-N 1 0 496.564 2.241 50 0 JEAARO CCn1c(=O)c2ccccc2n(CC(=O)NC[C@H](c2ccc(OC)cc2)[NH+]2CCCC2)c1=O ZINC000013114786 556320756 /nfs/dbraw/zinc/32/07/56/556320756.db2.gz QDZQQMXOMFMRNJ-JOCHJYFZSA-N 1 0 450.539 2.145 50 0 JEAARO COc1cc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc(OC)c1 ZINC000019301027 556339262 /nfs/dbraw/zinc/33/92/62/556339262.db2.gz CGSSPLLFIRRBJK-UHFFFAOYSA-N 1 0 453.518 2.352 50 0 JEAARO CCOc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2C)cc1 ZINC000029369448 556351063 /nfs/dbraw/zinc/35/10/63/556351063.db2.gz AOZZFTAZJFWKHE-UHFFFAOYSA-N 1 0 460.600 2.453 50 0 JEAARO C[NH+]1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2Cl)CC1 ZINC000019819078 556387289 /nfs/dbraw/zinc/38/72/89/556387289.db2.gz OIFJUSZXMMNZQW-NRFANRHFSA-N 1 0 491.013 2.125 50 0 JEAARO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000008670667 562949197 /nfs/dbraw/zinc/94/91/97/562949197.db2.gz DAQBZWXQHOUJNL-UHFFFAOYSA-N 1 0 460.600 2.473 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000008706847 569594550 /nfs/dbraw/zinc/59/45/50/569594550.db2.gz UBIMGMLFFFVTSY-FQEVSTJZSA-N 1 0 478.659 2.302 50 0 JEAARO O=C(CS[C@H]1CCS(=O)(=O)C1)Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000060366410 569608945 /nfs/dbraw/zinc/60/89/45/569608945.db2.gz AYEHEYOJCRBQRU-FQEVSTJZSA-N 1 0 474.652 2.305 50 0 JEAARO O=C(CS[C@@H]1CCS(=O)(=O)C1)Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000060366409 569608963 /nfs/dbraw/zinc/60/89/63/569608963.db2.gz AYEHEYOJCRBQRU-HXUWFJFHSA-N 1 0 474.652 2.305 50 0 JEAARO OC[C@@H](c1ccc2c(c1)OCO2)[N@H+](CCc1nnc2ccccn21)C[C@H](O)c1ccc2c(c1)OCO2 ZINC000062577279 569611586 /nfs/dbraw/zinc/61/15/86/569611586.db2.gz WXKPJYMZBOBKQH-PMACEKPBSA-N 1 0 490.516 2.498 50 0 JEAARO COc1cc(NC(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000033014194 569617963 /nfs/dbraw/zinc/61/79/63/569617963.db2.gz SQMIKKFAASFEDW-UHFFFAOYSA-N 1 0 472.546 2.002 50 0 JEAARO CCC[NH+]1CCN(C(=O)CCC(=O)N2CCc3c(c(C(=O)Nc4cccc(F)c4)nn3C)C2)CC1 ZINC000064565595 569619048 /nfs/dbraw/zinc/61/90/48/569619048.db2.gz POMHXBDWILUFFM-UHFFFAOYSA-N 1 0 484.576 2.031 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCC[N@@H+]3CCCC[C@@H]3C)ccc21 ZINC000033023973 569619753 /nfs/dbraw/zinc/61/97/53/569619753.db2.gz BXHBNGAHFALBNL-KRWDZBQOSA-N 1 0 450.609 2.013 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)s1 ZINC000033024485 569619861 /nfs/dbraw/zinc/61/98/61/569619861.db2.gz NODPENTUVNBKSJ-UHFFFAOYSA-N 1 0 488.589 2.384 50 0 JEAARO CC[NH+](CC)CCNC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1 ZINC000033024511 569620002 /nfs/dbraw/zinc/62/00/02/569620002.db2.gz ZAUYVPSLULSSGD-UHFFFAOYSA-N 1 0 472.615 2.409 50 0 JEAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)C[C@H]2C)c1 ZINC000033269428 569621918 /nfs/dbraw/zinc/62/19/18/569621918.db2.gz JTBCWSXAJWVRPD-JOCHJYFZSA-N 1 0 487.670 2.325 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CC1 ZINC000033292292 569622415 /nfs/dbraw/zinc/62/24/15/569622415.db2.gz MRVAUYUYKZJMRX-UHFFFAOYSA-N 1 0 461.588 2.373 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(C(F)(F)F)n2CCC(=O)NCC[NH+](C)C ZINC000064889083 569642446 /nfs/dbraw/zinc/64/24/46/569642446.db2.gz ZZIFGXQSPWWETE-UHFFFAOYSA-N 1 0 463.526 2.154 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC[C@@H]3C)c2)cc1 ZINC000065025133 569650217 /nfs/dbraw/zinc/65/02/17/569650217.db2.gz ZJSDHMOQPKSCEM-KRWDZBQOSA-N 1 0 473.599 2.315 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000065025122 569650337 /nfs/dbraw/zinc/65/03/37/569650337.db2.gz YZKWZVGZZDDJGA-UHFFFAOYSA-N 1 0 473.599 2.173 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3OC)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025420 569650711 /nfs/dbraw/zinc/65/07/11/569650711.db2.gz RCJVWSOPAYONPL-UHFFFAOYSA-N 1 0 495.580 2.167 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1C ZINC000065036119 569652980 /nfs/dbraw/zinc/65/29/80/569652980.db2.gz PQPWXKMUVCGUHN-QGZVFWFLSA-N 1 0 495.671 2.000 50 0 JEAARO C=CCN1C2=C(C(=O)N(CC(=O)N(C)C3CC[NH+](C)CC3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791886 569660441 /nfs/dbraw/zinc/66/04/41/569660441.db2.gz SXSVDLOQKUCROT-QFIPXVFZSA-N 1 0 471.989 2.241 50 0 JEAARO Cc1oc2c(c1C)c(C)cc1oc(=O)c(CC(=O)N3CCN(CC(=O)NCC[NH+](C)C)CC3)c(C)c21 ZINC000035375748 569684586 /nfs/dbraw/zinc/68/45/86/569684586.db2.gz ZDKNDCCUGRMTAU-UHFFFAOYSA-N 1 0 496.608 2.137 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)C1 ZINC000035454994 569697651 /nfs/dbraw/zinc/69/76/51/569697651.db2.gz LSKUGMXZXVZTSL-QGZVFWFLSA-N 1 0 494.683 2.239 50 0 JEAARO CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)NCCC[NH+]4CCCC4)o3)cc2)CC1 ZINC000035527868 569699583 /nfs/dbraw/zinc/69/95/83/569699583.db2.gz SOCHNPHSTHUHEZ-UHFFFAOYSA-N 1 0 461.588 2.373 50 0 JEAARO O=C(C1CCCCC1)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926320 569729492 /nfs/dbraw/zinc/72/94/92/569729492.db2.gz CZAHLXDVAFGTGP-UHFFFAOYSA-N 1 0 478.641 2.317 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ccc(Cl)nn4)CC3)C2=O)cc1 ZINC000100205776 569755379 /nfs/dbraw/zinc/75/53/79/569755379.db2.gz VMVYYJIBFLCEOM-KRWDZBQOSA-N 1 0 457.918 2.197 50 0 JEAARO COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2[C@@H](C[NH2+][C@@]23C(=O)Nc2ccc(Br)cc23)C1=O ZINC000101128656 569783811 /nfs/dbraw/zinc/78/38/11/569783811.db2.gz KSVQAJLAFJINBI-STYXZAMGSA-N 1 0 490.335 2.162 50 0 JEAARO COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2[C@@H](C[NH2+][C@]23C(=O)Nc2ccc(Br)cc23)C1=O ZINC000101128665 569783842 /nfs/dbraw/zinc/78/38/42/569783842.db2.gz KSVQAJLAFJINBI-FYYVMTAXSA-N 1 0 490.335 2.162 50 0 JEAARO Cc1ccc(S(=O)(=O)/N=c2\sccn2Cc2cccc(C(=O)NCC[NH+](C)C)c2)cc1 ZINC000037438146 569790338 /nfs/dbraw/zinc/79/03/38/569790338.db2.gz JZOPIKOKQPXPGE-GYHWCHFESA-N 1 0 458.609 2.487 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(C)C2=O ZINC000037447383 569791302 /nfs/dbraw/zinc/79/13/02/569791302.db2.gz PYUHBOVCNWMLPJ-DFBJGRDBSA-N 1 0 472.634 2.171 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3ccc(F)c(F)c3)cc21 ZINC000037512613 569792354 /nfs/dbraw/zinc/79/23/54/569792354.db2.gz VHPXMCZMIVUNDJ-UHFFFAOYSA-N 1 0 475.492 2.410 50 0 JEAARO Cc1ccccc1OCC(=O)c1ccc2c(c1)N(CCCC(=O)NCC[NH+](C)C)C(=O)CO2 ZINC000037512712 569792381 /nfs/dbraw/zinc/79/23/81/569792381.db2.gz PBYDLTHPIHIUQD-UHFFFAOYSA-N 1 0 453.539 2.440 50 0 JEAARO C[NH+](C)CCNC(=O)CCCN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21 ZINC000037512834 569792480 /nfs/dbraw/zinc/79/24/80/569792480.db2.gz VDUJNPDFFXGGEG-UHFFFAOYSA-N 1 0 457.502 2.271 50 0 JEAARO Cc1ccccc1[C@@]1(CC(=O)N2CCN(C)[C@H](c3ccccc3)C2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000039364702 569809474 /nfs/dbraw/zinc/80/94/74/569809474.db2.gz PPTPUWMPXIDQGV-RBJSKKJNSA-N 1 0 476.621 2.459 50 0 JEAARO OC[C@H](c1ccc2c(c1)OCO2)[N@H+](CCc1nnc2ccccn21)C[C@@H](O)c1ccc2c(c1)OCO2 ZINC000229758554 570041125 /nfs/dbraw/zinc/04/11/25/570041125.db2.gz WXKPJYMZBOBKQH-WOJBJXKFSA-N 1 0 490.516 2.498 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)[NH2+][C@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000230028091 570043793 /nfs/dbraw/zinc/04/37/93/570043793.db2.gz QUHJTUQGXNKLPX-PPWXJAPKSA-N 1 0 472.929 2.387 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000245276369 570061175 /nfs/dbraw/zinc/06/11/75/570061175.db2.gz VAXNTGHUFXCEDH-DLBZAZTESA-N 1 0 465.645 2.473 50 0 JEAARO O=C(NCCN1CCOCC1)c1cc(NCCN2CCOCC2)c2c(Cl)ccc(Cl)c2n1 ZINC000252488929 570081875 /nfs/dbraw/zinc/08/18/75/570081875.db2.gz JBZTWUXUNHTOGC-UHFFFAOYSA-N 1 0 482.412 2.348 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000253397939 570096012 /nfs/dbraw/zinc/09/60/12/570096012.db2.gz BTMUHNQIOXXRFB-ILWGZMRPSA-N 1 0 456.587 2.271 50 0 biogenic JEAARO CCn1c(SCC(=O)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)nnc1-c1ccccc1 ZINC000004197133 194383894 /nfs/dbraw/zinc/38/38/94/194383894.db2.gz KAHHKZOOEZXULD-UHFFFAOYSA-N 1 0 456.616 2.390 50 0 JEAARO COc1ccc2c(c1OC)C(=O)O[C@H]2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000009034143 194508442 /nfs/dbraw/zinc/50/84/42/194508442.db2.gz DMLCNXOPGJVITG-YCRPNKLZSA-N 1 0 459.543 2.289 50 0 biogenic JEAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccc3C[NH+]3CCCC3)CC2)cc1 ZINC000009908778 195019764 /nfs/dbraw/zinc/01/97/64/195019764.db2.gz VVNBSLMRLQPFFI-UHFFFAOYSA-N 1 0 484.622 2.098 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000009933864 195026011 /nfs/dbraw/zinc/02/60/11/195026011.db2.gz URELKPBYXFXMBS-JOCHJYFZSA-N 1 0 479.533 2.398 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000012638732 195069094 /nfs/dbraw/zinc/06/90/94/195069094.db2.gz NINQTUOSHSELTK-OXQOHEQNSA-N 1 0 462.572 2.248 50 0 JEAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1 ZINC000012871031 195163353 /nfs/dbraw/zinc/16/33/53/195163353.db2.gz LPRHDKVWFZMSMR-JRGCBEDISA-N 1 0 462.660 2.324 50 0 biogenic JEAARO O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000020618114 195189955 /nfs/dbraw/zinc/18/99/55/195189955.db2.gz UCQAUDDDXOSYLX-IOMROCGXSA-N 1 0 476.668 2.290 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000020756655 195215973 /nfs/dbraw/zinc/21/59/73/195215973.db2.gz LIBHLBXZGHODBP-LAWREARLSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2C ZINC000020757233 195216520 /nfs/dbraw/zinc/21/65/20/195216520.db2.gz JBPZBEGLVNPEOI-KKPNIWNPSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000020758443 195217020 /nfs/dbraw/zinc/21/70/20/195217020.db2.gz KNXFSFGRVXVEOJ-WVFLDODXSA-N 1 0 480.952 2.396 50 0 biogenic JEAARO CC[C@H](C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943663 195256436 /nfs/dbraw/zinc/25/64/36/195256436.db2.gz BUQZMVLWDZEHCR-JOCHJYFZSA-N 1 0 452.603 2.031 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000021022522 195267914 /nfs/dbraw/zinc/26/79/14/195267914.db2.gz HJXFOQIBKHQUFO-QHCPKHFHSA-N 1 0 476.643 2.129 50 0 JEAARO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000021052322 195272920 /nfs/dbraw/zinc/27/29/20/195272920.db2.gz UDYCECYRKFJBSV-JOCHJYFZSA-N 1 0 478.684 2.375 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021109943 195277628 /nfs/dbraw/zinc/27/76/28/195277628.db2.gz LBVILZAHSXDBQE-PGUFJCEWSA-N 1 0 496.681 2.446 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCCC[N@@H+](C)Cc4ccccc4)C3)sc2n1 ZINC000021148444 195281772 /nfs/dbraw/zinc/28/17/72/195281772.db2.gz WJMOWNXNHHIDHI-IBGZPJMESA-N 1 0 454.600 2.314 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1 ZINC000021530115 195308597 /nfs/dbraw/zinc/30/85/97/195308597.db2.gz LKINDXDWCQDAOQ-LVCYWYKZSA-N 1 0 458.628 2.313 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021530882 195309159 /nfs/dbraw/zinc/30/91/59/195309159.db2.gz HMPPTAQHRUJZIK-VWLOTQADSA-N 1 0 472.634 2.172 50 0 JEAARO CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)NCC[NH+]2CCCC2)cn3C2CC2)CC1 ZINC000057476750 195343242 /nfs/dbraw/zinc/34/32/42/195343242.db2.gz QBZZMOVAERZCES-UHFFFAOYSA-N 1 0 455.578 2.443 50 0 JEAARO CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCC(C)CC4)CC3)ccc21 ZINC000033077411 519562289 /nfs/dbraw/zinc/56/22/89/519562289.db2.gz PFIHAZHFJGHWQL-UHFFFAOYSA-N 1 0 490.670 2.235 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)NCCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000004142241 519632375 /nfs/dbraw/zinc/63/23/75/519632375.db2.gz PNFHBJBEGJITJC-UHFFFAOYSA-N 1 0 484.622 2.045 50 0 JEAARO CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc3c(c2)CCC3)C[N@H+](Cc2ccc(O)cc2)C1 ZINC000014753281 519666541 /nfs/dbraw/zinc/66/65/41/519666541.db2.gz UPZWWTNIKWETNF-XZOQPEGZSA-N 1 0 478.593 2.210 50 0 JEAARO CC(=O)Nc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1 ZINC000014889106 519716343 /nfs/dbraw/zinc/71/63/43/519716343.db2.gz KOBRGCFOSQWCHF-UHFFFAOYSA-N 1 0 450.518 2.406 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[N@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000033254650 519730196 /nfs/dbraw/zinc/73/01/96/519730196.db2.gz RPDPZFLJACRSIC-SFHVURJKSA-N 1 0 464.632 2.426 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC[NH+]4CCCCC4)C3)ccc21 ZINC000033262714 519896393 /nfs/dbraw/zinc/89/63/93/519896393.db2.gz MNKZTBMFAMQULM-LJQANCHMSA-N 1 0 476.647 2.234 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCC[NH+]4CCCCC4)C3)ccc21 ZINC000033262792 520139077 /nfs/dbraw/zinc/13/90/77/520139077.db2.gz YSENAFYYZOQZIZ-LJQANCHMSA-N 1 0 476.647 2.405 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3cccc(C)c3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025374 520569131 /nfs/dbraw/zinc/56/91/31/520569131.db2.gz NWOCEMFONMCRQA-UHFFFAOYSA-N 1 0 479.581 2.467 50 0 JEAARO CC[NH+](CC)CCNC(=O)Cn1nc(C)c2nn(-c3ccc(F)cc3)c(-n3cccc3)c2c1=O ZINC000033058068 520669375 /nfs/dbraw/zinc/66/93/75/520669375.db2.gz MJBSVLDODTYUTJ-UHFFFAOYSA-N 1 0 465.533 2.278 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)C1 ZINC000033263173 520680920 /nfs/dbraw/zinc/68/09/20/520680920.db2.gz XGMKBWYEOFLONI-HNNXBMFYSA-N 1 0 476.578 2.240 50 0 JEAARO CCOC(=O)N1CCC([N@H+]2CCc3c(C(=O)OC)c(OCc4ccccn4)cc(=O)n3CC2)CC1 ZINC000014995012 520926199 /nfs/dbraw/zinc/92/61/99/520926199.db2.gz HSVFHUYLGJOWEX-UHFFFAOYSA-N 1 0 484.553 2.088 50 0 JEAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)c1ccsc1)CC2 ZINC000014993789 521777659 /nfs/dbraw/zinc/77/76/59/521777659.db2.gz KDXARGNVJIXBSS-UHFFFAOYSA-N 1 0 459.568 2.260 50 0 JEAARO CC[C@@H](C)NC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000035513925 522214832 /nfs/dbraw/zinc/21/48/32/522214832.db2.gz VMKJYXNJROLAKA-CQSZACIVSA-N 1 0 451.980 2.474 50 0 JEAARO CCn1c(N2CCC[C@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455339 523210083 /nfs/dbraw/zinc/21/00/83/523210083.db2.gz ZZDBQGVOAZUBFE-DEOSSOPVSA-N 1 0 495.668 2.244 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014978984 523318182 /nfs/dbraw/zinc/31/81/82/523318182.db2.gz ICDPOLVBTPMICJ-XMMPIXPASA-N 1 0 482.600 2.302 50 0 JEAARO COCCN(CCNC(=O)c1sc2ncnc(N3CC[NH+](C)CC3)c2c1C)Cc1ccco1 ZINC000033266113 523701084 /nfs/dbraw/zinc/70/10/84/523701084.db2.gz KPDBONICYFYTHQ-UHFFFAOYSA-N 1 0 472.615 2.223 50 0 JEAARO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC1 ZINC000014981461 523760398 /nfs/dbraw/zinc/76/03/98/523760398.db2.gz XZVCUCODKSVZKV-DEOSSOPVSA-N 1 0 491.592 2.483 50 0 JEAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cnn(C)c1C)CC2 ZINC000014746969 523802066 /nfs/dbraw/zinc/80/20/66/523802066.db2.gz PZCPMEBCHVHGDJ-UHFFFAOYSA-N 1 0 454.575 2.002 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2ccc(C[S@@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000020514802 523903376 /nfs/dbraw/zinc/90/33/76/523903376.db2.gz WINRYLHMJZJYHB-MHZLTWQESA-N 1 0 454.390 2.327 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2ccc(OCc3nnc(C(=O)Nc4ccccc4F)s3)cc2)CC1 ZINC000033114334 523903722 /nfs/dbraw/zinc/90/37/22/523903722.db2.gz QDKARNODWMUZPO-UHFFFAOYSA-N 1 0 498.584 2.486 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2nc(Cn3nc(-c4ccc(F)cc4)ccc3=O)no2)C1 ZINC000033292501 524088107 /nfs/dbraw/zinc/08/81/07/524088107.db2.gz RXQQBGMTKIWWSN-INIZCTEOSA-N 1 0 454.506 2.333 50 0 JEAARO COc1ccccc1CN(CCC(=O)N1CC[NH2+]CC1)C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000045966557 524438292 /nfs/dbraw/zinc/43/82/92/524438292.db2.gz VYZUYOLBCZWHSR-UHFFFAOYSA-N 1 0 471.554 2.185 50 0 JEAARO C[C@@H]1C[NH+](CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@@H](C)O1 ZINC000048353977 524946237 /nfs/dbraw/zinc/94/62/37/524946237.db2.gz KDKUKWWJEXMPEV-QZTJIDSGSA-N 1 0 457.541 2.228 50 0 JEAARO Cc1ccccc1[C@]1(CC(=O)N2CCC([N@@H+]3CCNC(=O)CC3)CC2)CC(=O)N(C2CCCC2)C1=O ZINC000014988007 525448337 /nfs/dbraw/zinc/44/83/37/525448337.db2.gz JCBUQQXLMVYYGU-NDEPHWFRSA-N 1 0 494.636 2.137 50 0 JEAARO C[C@@H](c1ccccc1)[N@@H+]1CC[C@H](CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)C1 ZINC000036155549 526092312 /nfs/dbraw/zinc/09/23/12/526092312.db2.gz WNGAMVAVQLBYSK-LEWJYISDSA-N 1 0 476.629 2.008 50 0 JEAARO Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)n21 ZINC000020464852 526147129 /nfs/dbraw/zinc/14/71/29/526147129.db2.gz MYHRJQOMHIHEQQ-UHFFFAOYSA-N 1 0 464.614 2.414 50 0 JEAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003209692 526194015 /nfs/dbraw/zinc/19/40/15/526194015.db2.gz KJDYUNZWUHTWMX-UPVQGACJSA-N 1 0 485.606 2.229 50 0 JEAARO O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036255074 526307420 /nfs/dbraw/zinc/30/74/20/526307420.db2.gz UQJLUDWLRXQSAM-XMMPIXPASA-N 1 0 470.614 2.334 50 0 JEAARO O=C(c1ccc(N2CCC([NH2+]C[C@@H]3CCCN(c4ncccn4)C3)CC2)cc1)N1CCOCC1 ZINC000012244928 526697486 /nfs/dbraw/zinc/69/74/86/526697486.db2.gz DGYIVYKUMUVMML-NRFANRHFSA-N 1 0 464.614 2.424 50 0 JEAARO O=C(CN1CCOC1=O)N1CCOc2ccc(C[N@@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000012245661 526787505 /nfs/dbraw/zinc/78/75/05/526787505.db2.gz MMKRTDQJXXYUPN-OAQYLSRUSA-N 1 0 478.549 2.350 50 0 JEAARO O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2C[C@@H]([NH2+]Cc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12 ZINC000014745567 527082381 /nfs/dbraw/zinc/08/23/81/527082381.db2.gz LHSBLULJLNKORF-NYVOZVTQSA-N 1 0 465.941 2.032 50 0 JEAARO Cn1c2ccccc2nc(N2CCC(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)CC2)c1=O ZINC000035481351 527113436 /nfs/dbraw/zinc/11/34/36/527113436.db2.gz BQHGJIYCJYSVTA-UHFFFAOYSA-N 1 0 488.636 2.478 50 0 JEAARO Cn1nc(C(=O)NCCN2CCOCC2)c2c1CC[C@@H]([NH2+]Cc1cccc(C(F)(F)F)c1)C2 ZINC000014747592 527545464 /nfs/dbraw/zinc/54/54/64/527545464.db2.gz NHWMLUKJIKGUBS-GOSISDBHSA-N 1 0 465.520 2.148 50 0 JEAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)c1 ZINC000023296616 527571100 /nfs/dbraw/zinc/57/11/00/527571100.db2.gz WKDLGKBNIVKHDC-FQEVSTJZSA-N 1 0 497.683 2.071 50 0 JEAARO COc1ccc(C)cc1N1C[C@@H](C)Cn2c3c(nc21)n(C)c(=O)n(CC[NH+]1CCCCC1)c3=O ZINC000008778495 554675295 /nfs/dbraw/zinc/67/52/95/554675295.db2.gz RYYMUZHUHXSRPT-GOSISDBHSA-N 1 0 466.586 2.487 50 0 JEAARO C[C@H]1CCC[C@H](C)[NH+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000008812735 554694411 /nfs/dbraw/zinc/69/44/11/554694411.db2.gz QEQRRRJFZMOOBM-ROUUACIJSA-N 1 0 494.683 2.289 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000009060698 554878751 /nfs/dbraw/zinc/87/87/51/554878751.db2.gz DWZPCAZIWFSURG-RTWAWAEBSA-N 1 0 454.502 2.363 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000009060699 554878783 /nfs/dbraw/zinc/87/87/83/554878783.db2.gz DWZPCAZIWFSURG-SFTDATJTSA-N 1 0 454.502 2.363 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000009060701 554878848 /nfs/dbraw/zinc/87/88/48/554878848.db2.gz DWZPCAZIWFSURG-LEWJYISDSA-N 1 0 454.502 2.363 50 0 JEAARO C[C@H]1Cn2c3c(nc2N(CCc2ccccc2)C1)n(C)c(=O)n(CC[NH+]1CCCCC1)c3=O ZINC000009156988 554946491 /nfs/dbraw/zinc/94/64/91/554946491.db2.gz BONNGZSDKKBSRV-LJQANCHMSA-N 1 0 450.587 2.081 50 0 JEAARO O=C(NC[C@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009173463 554954717 /nfs/dbraw/zinc/95/47/17/554954717.db2.gz MKHAUDRZFGKVRS-HXUWFJFHSA-N 1 0 489.594 2.405 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000009409709 555174918 /nfs/dbraw/zinc/17/49/18/555174918.db2.gz GLPANFSEDISKAS-FCHUYYIVSA-N 1 0 466.538 2.319 50 0 JEAARO O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013164039 555363453 /nfs/dbraw/zinc/36/34/53/555363453.db2.gz SDJSHFBPGXEDRY-UHFFFAOYSA-N 1 0 496.677 2.262 50 0 JEAARO Cc1nc2c(c(C)c1CCC(=O)NCC1CC[NH+](Cc3ccccc3F)CC1)c(=O)n(C)c(=O)n2C ZINC000009610434 555440638 /nfs/dbraw/zinc/44/06/38/555440638.db2.gz OZWDJGNYPXVCRR-UHFFFAOYSA-N 1 0 495.599 2.349 50 0 JEAARO Cc1nc2c(c(C)c1CCC(=O)NCC[NH+]1CCC(Cc3ccccc3)CC1)c(=O)n(C)c(=O)n2C ZINC000009610408 555440715 /nfs/dbraw/zinc/44/07/15/555440715.db2.gz MIZKCDZQMAGNOL-UHFFFAOYSA-N 1 0 491.636 2.253 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O ZINC000009724112 555456234 /nfs/dbraw/zinc/45/62/34/555456234.db2.gz XQGZCDWQYWYATF-KRWDZBQOSA-N 1 0 462.616 2.173 50 0 JEAARO CCCCCCOc1ccc(N2C(=O)C[C@@H](NCCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000009763597 555489132 /nfs/dbraw/zinc/48/91/32/555489132.db2.gz LDDUKXDWEOBCTF-JOCHJYFZSA-N 1 0 458.603 2.455 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc(CNC(=O)COc4ccccc4)n3CC2)cc1OC ZINC000019836180 555507228 /nfs/dbraw/zinc/50/72/28/555507228.db2.gz OGKCCTPISXDECG-UHFFFAOYSA-N 1 0 451.527 2.049 50 0 JEAARO O=C(N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12)c1ccc2c(c1)OCO2 ZINC000013570058 555508332 /nfs/dbraw/zinc/50/83/32/555508332.db2.gz PADAHNXVAHLPJN-OAQYLSRUSA-N 1 0 487.560 2.143 50 0 JEAARO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)N1CCCCC1 ZINC000019922694 555539765 /nfs/dbraw/zinc/53/97/65/555539765.db2.gz VSPUVEBHJXCOAA-UHFFFAOYSA-N 1 0 461.584 2.066 50 0 JEAARO CC[NH+](CC)CCCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000009835183 555539822 /nfs/dbraw/zinc/53/98/22/555539822.db2.gz AIGDFCSHTWXEDD-UHFFFAOYSA-N 1 0 497.687 2.035 50 0 JEAARO COC(=O)[C@H]1SC[C@H](C(=O)OC)N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019925404 555540861 /nfs/dbraw/zinc/54/08/61/555540861.db2.gz CMRUOZXCCZSNSU-ZJSXRUAMSA-N 1 0 497.617 2.010 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838317 555542586 /nfs/dbraw/zinc/54/25/86/555542586.db2.gz VAXNTGHUFXCEDH-IAGOWNOFSA-N 1 0 465.645 2.473 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[N@@H+]1CCCC[C@@H]1C)C(=O)CS2 ZINC000009969852 555566513 /nfs/dbraw/zinc/56/65/13/555566513.db2.gz YLUGNKZSNFBCAN-KRWDZBQOSA-N 1 0 482.672 2.146 50 0 JEAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000020028214 555603358 /nfs/dbraw/zinc/60/33/58/555603358.db2.gz JTGNZFJBQWSUGK-PKTZIBPZSA-N 1 0 480.565 2.228 50 0 JEAARO C[NH+](C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCCO3 ZINC000010066004 555614086 /nfs/dbraw/zinc/61/40/86/555614086.db2.gz ISUFMOVAYXSALY-UHFFFAOYSA-N 1 0 466.519 2.258 50 0 JEAARO C[N@H+](CCCNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3)Cc1ccccc1 ZINC000020103601 555635636 /nfs/dbraw/zinc/63/56/36/555635636.db2.gz UYQNRHFBIDIIKS-UHFFFAOYSA-N 1 0 495.649 2.481 50 0 JEAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000020114200 555651697 /nfs/dbraw/zinc/65/16/97/555651697.db2.gz QOUNADHOEDLQMX-GOTSBHOMSA-N 1 0 486.638 2.430 50 0 JEAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000010233907 555658826 /nfs/dbraw/zinc/65/88/26/555658826.db2.gz YKYYPUDASFYTPQ-UHFFFAOYSA-N 1 0 469.977 2.077 50 0 JEAARO COc1ccc(CC[N@H+](C)[C@@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000014246863 555750239 /nfs/dbraw/zinc/75/02/39/555750239.db2.gz IUIMIRDAIVMENL-IBGZPJMESA-N 1 0 475.611 2.100 50 0 JEAARO CCC(CC)C[N@@H+]1C[C@H](n2cc(C(=O)OC)nn2)C[C@H]1C(=O)N1CCN(c2ccccc2)CC1 ZINC000011782348 555812662 /nfs/dbraw/zinc/81/26/62/555812662.db2.gz MXOVSFJRYQKFPJ-GGAORHGYSA-N 1 0 468.602 2.465 50 0 JEAARO CCOc1cc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)ccc1OC ZINC000014530441 555817354 /nfs/dbraw/zinc/81/73/54/555817354.db2.gz XEZIOUASDPQCEP-UHFFFAOYSA-N 1 0 460.575 2.224 50 0 JEAARO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cccc(O)c3)CC2)C1=O ZINC000014537141 555826418 /nfs/dbraw/zinc/82/64/18/555826418.db2.gz LTDNXAKSHWYTHI-UHFFFAOYSA-N 1 0 451.523 2.407 50 0 JEAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+]([C@@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014539929 555829992 /nfs/dbraw/zinc/82/99/92/555829992.db2.gz DQBORDZVTWYQFA-SFHVURJKSA-N 1 0 470.570 2.407 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)CSc1ccccc1)CC2 ZINC000014540733 555830682 /nfs/dbraw/zinc/83/06/82/555830682.db2.gz QBVNLKFBGSCGLX-LJQANCHMSA-N 1 0 485.654 2.421 50 0 JEAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014542971 555834068 /nfs/dbraw/zinc/83/40/68/555834068.db2.gz WTTXESLCMBAKJX-VQTJNVASSA-N 1 0 470.545 2.190 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@@H](c2cccnc2)N2CCOCC2)cc1 ZINC000011882049 555850609 /nfs/dbraw/zinc/85/06/09/555850609.db2.gz DQZCDSMVZGYSFA-RPWUZVMVSA-N 1 0 466.582 2.412 50 0 JEAARO COc1ccccc1N1CCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000011911297 555858925 /nfs/dbraw/zinc/85/89/25/555858925.db2.gz SSXMMBOALUOXDK-MHZLTWQESA-N 1 0 496.583 2.132 50 0 JEAARO CC[NH+](CC)[C@@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(OC)cc1 ZINC000011997595 555879449 /nfs/dbraw/zinc/87/94/49/555879449.db2.gz IUQMHFRBCAWYQE-NRFANRHFSA-N 1 0 495.623 2.123 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCN(Cc4ccsc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012035240 555888494 /nfs/dbraw/zinc/88/84/94/555888494.db2.gz XGNSFQXDDKZRES-AREMUKBSSA-N 1 0 498.649 2.050 50 0 JEAARO C[N@@H+]1CCc2nc3sc(SCC(=O)N4CCN(c5cccc(Cl)c5)CC4)nn3c(=O)c2C1 ZINC000015414361 555906211 /nfs/dbraw/zinc/90/62/11/555906211.db2.gz ABHOAVHOXLZPIA-UHFFFAOYSA-N 1 0 491.042 2.233 50 0 JEAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(Cc1nc3ccccc3n1C)CC2 ZINC000012100331 555907682 /nfs/dbraw/zinc/90/76/82/555907682.db2.gz CIZMFRIFAVKEBS-UHFFFAOYSA-N 1 0 493.608 2.445 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000015723867 555959009 /nfs/dbraw/zinc/95/90/09/555959009.db2.gz BZNRZLBSZLFPCR-RUZDIDTESA-N 1 0 472.634 2.172 50 0 JEAARO C[C@@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCC([N@H+](C)CCCN4CCOCC4)CC3)ccc2S1 ZINC000015730916 555973207 /nfs/dbraw/zinc/97/32/07/555973207.db2.gz VWMLAJDAVDKRQP-GOSISDBHSA-N 1 0 496.699 2.317 50 0 JEAARO C=C1C(N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000015733024 555977976 /nfs/dbraw/zinc/97/79/76/555977976.db2.gz GXRAKSYWLBEYHJ-UHFFFAOYSA-N 1 0 460.600 2.092 50 0 JEAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)Cn3cnc(S(=O)(=O)N4CCCC4)c3)CC2)c1 ZINC000015734712 555980368 /nfs/dbraw/zinc/98/03/68/555980368.db2.gz UMCPXSJLCBMUHR-UHFFFAOYSA-N 1 0 473.643 2.313 50 0 JEAARO CCn1cnc2c1c(=O)n(CC(=O)NCC1([NH+](C)C)CCCCCC1)c(=O)n2Cc1ccccc1 ZINC000012531805 556001698 /nfs/dbraw/zinc/00/16/98/556001698.db2.gz LXLMEMBZZYLUIO-UHFFFAOYSA-N 1 0 480.613 2.199 50 0 JEAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH2+][C@@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000023249004 556034938 /nfs/dbraw/zinc/03/49/38/556034938.db2.gz PYGVZOPSDPQXLA-CVDCTZTESA-N 1 0 474.627 2.363 50 0 JEAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015957495 556089039 /nfs/dbraw/zinc/08/90/39/556089039.db2.gz LMEDERUBZMRBBY-VKDGWMQASA-N 1 0 451.548 2.369 50 0 biogenic JEAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016012946 556111725 /nfs/dbraw/zinc/11/17/25/556111725.db2.gz OLWPECOOXQOAQE-XITLKHQFSA-N 1 0 487.343 2.180 50 0 JEAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000016026214 556116341 /nfs/dbraw/zinc/11/63/41/556116341.db2.gz MEFZBYYTEFJSPO-UQBRPQJYSA-N 1 0 470.529 2.310 50 0 biogenic JEAARO COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[NH+](C)C)cc1 ZINC000012860575 556119338 /nfs/dbraw/zinc/11/93/38/556119338.db2.gz QRPUKVFGFQILQP-NRFANRHFSA-N 1 0 464.563 2.153 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccccc3Br)CC2)[nH+]1 ZINC000017012551 556202474 /nfs/dbraw/zinc/20/24/74/556202474.db2.gz LOYJMVZNWLBHIT-UHFFFAOYSA-N 1 0 459.392 2.262 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(N4CCCCC4)cc(C)[nH+]3)CC2)c1 ZINC000017012673 556202718 /nfs/dbraw/zinc/20/27/18/556202718.db2.gz ZYQVOZNODSZYMQ-UHFFFAOYSA-N 1 0 461.588 2.303 50 0 JEAARO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CC[N@H+](CCO)C[C@@H]43)C2=O)cc1 ZINC000025184904 556204081 /nfs/dbraw/zinc/20/40/81/556204081.db2.gz WKASDSXNYOGNGL-BVAGGSTKSA-N 1 0 462.550 2.311 50 0 JEAARO COCCNS(=O)(=O)c1cc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)ccc1OC ZINC000025383438 556210843 /nfs/dbraw/zinc/21/08/43/556210843.db2.gz LBTUQKXNNOIDBD-KRWDZBQOSA-N 1 0 467.613 2.248 50 0 JEAARO COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)[NH+](C)C)cc1 ZINC000017121734 556219617 /nfs/dbraw/zinc/21/96/17/556219617.db2.gz IWEIEWMCKBKYCJ-HXUWFJFHSA-N 1 0 482.553 2.292 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1 ZINC000018286543 556319199 /nfs/dbraw/zinc/31/91/99/556319199.db2.gz LHRJMOPJYXLZPJ-KRWDZBQOSA-N 1 0 452.477 2.143 50 0 JEAARO COc1cc(C)c(C[N@H+]2CCc3c(C(=O)N4CCC[C@@H](O)C4)c(OC)cc(=O)n3CC2)cc1C ZINC000019743977 556365553 /nfs/dbraw/zinc/36/55/53/556365553.db2.gz PQWHWDQWAPUBFR-HXUWFJFHSA-N 1 0 469.582 2.138 50 0 JEAARO COc1cc(C)c(C[N@H+]2CCc3c(C(=O)N4CCC[C@H](O)C4)c(OC)cc(=O)n3CC2)cc1C ZINC000019743979 556365608 /nfs/dbraw/zinc/36/56/08/556365608.db2.gz PQWHWDQWAPUBFR-FQEVSTJZSA-N 1 0 469.582 2.138 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1C ZINC000032738201 556478168 /nfs/dbraw/zinc/47/81/68/556478168.db2.gz PVOBJNAPIBFABM-UHFFFAOYSA-N 1 0 488.610 2.029 50 0 JEAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000032809832 556499755 /nfs/dbraw/zinc/49/97/55/556499755.db2.gz MIKMCZYNDFSWBD-INIZCTEOSA-N 1 0 454.497 2.406 50 0 JEAARO O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000059814063 563209260 /nfs/dbraw/zinc/20/92/60/563209260.db2.gz SZRBSLBAFXAOFM-UHFFFAOYSA-N 1 0 496.011 2.100 50 0 JEAARO CCn1cc(C(=O)NCC[NH+](C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 ZINC000008441433 569590400 /nfs/dbraw/zinc/59/04/00/569590400.db2.gz GKOIJOHWOVQTBZ-UHFFFAOYSA-N 1 0 483.544 2.007 50 0 JEAARO COc1ccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)c(OC)c1 ZINC000008708914 569595219 /nfs/dbraw/zinc/59/52/19/569595219.db2.gz NRGITTWLDBQYLW-UHFFFAOYSA-N 1 0 480.569 2.259 50 0 JEAARO Cn1c2ccccc2nc(SCC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c1=O ZINC000033006641 569614883 /nfs/dbraw/zinc/61/48/83/569614883.db2.gz ZBYRFEWEXKJFQL-UHFFFAOYSA-N 1 0 469.586 2.493 50 0 JEAARO Cn1nc(C(=O)Nc2cccc(F)c2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCCC1)C2 ZINC000064565602 569619013 /nfs/dbraw/zinc/61/90/13/569619013.db2.gz QFDZLXALFWHMQY-UHFFFAOYSA-N 1 0 498.603 2.469 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCCCC4)C3)ccc21 ZINC000033023512 569619647 /nfs/dbraw/zinc/61/96/47/569619647.db2.gz WSYJSXSBOMXEIA-IBGZPJMESA-N 1 0 476.647 2.405 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NCC[NH+]3CCCCC3)CC2)s1 ZINC000033024468 569619852 /nfs/dbraw/zinc/61/98/52/569619852.db2.gz YZCFURATWWTEBE-UHFFFAOYSA-N 1 0 488.589 2.384 50 0 JEAARO CC[NH+](CC)CCNC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000033024619 569620075 /nfs/dbraw/zinc/62/00/75/569620075.db2.gz PNAYZVQFKBOEKO-UHFFFAOYSA-N 1 0 488.614 2.109 50 0 JEAARO C[NH+](C)CCNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1 ZINC000033025038 569620567 /nfs/dbraw/zinc/62/05/67/569620567.db2.gz CSZWCWHSQUVNDR-UHFFFAOYSA-N 1 0 479.006 2.364 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)C1 ZINC000033292300 569622442 /nfs/dbraw/zinc/62/24/42/569622442.db2.gz KYIMCXGZZBGHJV-KRWDZBQOSA-N 1 0 461.588 2.373 50 0 JEAARO Cc1nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc(N2CCCCC2)[nH+]1 ZINC000033318400 569623173 /nfs/dbraw/zinc/62/31/73/569623173.db2.gz LVPVGRGDSCRWTE-UHFFFAOYSA-N 1 0 459.572 2.057 50 0 JEAARO Cn1ncc2c3ccccc3n(CC(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)c2c1=O ZINC000064839340 569637325 /nfs/dbraw/zinc/63/73/25/569637325.db2.gz NJECSBGLNTVBOZ-UHFFFAOYSA-N 1 0 458.566 2.217 50 0 JEAARO CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4CC)CC3)co2)CC1 ZINC000034677788 569642163 /nfs/dbraw/zinc/64/21/63/569642163.db2.gz UOOZYCCBXQAUOE-QFIPXVFZSA-N 1 0 469.630 2.478 50 0 JEAARO CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677701 569642167 /nfs/dbraw/zinc/64/21/67/569642167.db2.gz NYTGGCXCTKXBQY-OAQYLSRUSA-N 1 0 459.566 2.055 50 0 JEAARO CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4)CC3)co2)CC1 ZINC000034677736 569642174 /nfs/dbraw/zinc/64/21/74/569642174.db2.gz SXSZJZHBDOEBPG-QFIPXVFZSA-N 1 0 455.603 2.306 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(F)cc3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025346 569650713 /nfs/dbraw/zinc/65/07/13/569650713.db2.gz MMTCKLGEZWOIIE-UHFFFAOYSA-N 1 0 483.544 2.298 50 0 JEAARO CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC3)c2)cc1 ZINC000065025296 569650722 /nfs/dbraw/zinc/65/07/22/569650722.db2.gz WONWHINJWZPWSJ-UHFFFAOYSA-N 1 0 457.600 2.481 50 0 JEAARO CCc1noc2nc(CCC(=O)NCCCN3CC[NH+](CC)CC3)nc(N3CCCCC3)c12 ZINC000065056870 569654249 /nfs/dbraw/zinc/65/42/49/569654249.db2.gz RPZIWIABCWZGEW-UHFFFAOYSA-N 1 0 457.623 2.247 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 ZINC000065113867 569665161 /nfs/dbraw/zinc/66/51/61/569665161.db2.gz IKMHQZVDDQKYHD-SFHVURJKSA-N 1 0 461.588 2.371 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1nc(CCS(=O)(=O)c2ccc(F)cc2)no1 ZINC000065117578 569667247 /nfs/dbraw/zinc/66/72/47/569667247.db2.gz YWKAZYFPDMBEPJ-UHFFFAOYSA-N 1 0 472.542 2.403 50 0 JEAARO CCCn1cc(C(=O)NCCC[NH+](C)C)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000065152172 569669779 /nfs/dbraw/zinc/66/97/79/569669779.db2.gz BCJDWWHOGWTHBZ-UHFFFAOYSA-N 1 0 497.065 2.139 50 0 JEAARO Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)[nH+]1 ZINC000067620581 569688700 /nfs/dbraw/zinc/68/87/00/569688700.db2.gz KMKSMAURDAWSNE-UHFFFAOYSA-N 1 0 459.572 2.057 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)ncn2CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035403344 569691395 /nfs/dbraw/zinc/69/13/95/569691395.db2.gz FVERKCISOWPDOC-UHFFFAOYSA-N 1 0 469.611 2.458 50 0 JEAARO NC(=O)[C@@H]1CC(C(=O)Nc2ccc(C[NH+]3CCN(c4ccccn4)CC3)cc2)=NN1c1ccccc1 ZINC000078698664 569706336 /nfs/dbraw/zinc/70/63/36/569706336.db2.gz UFNXKINOEOOXGH-DEOSSOPVSA-N 1 0 483.576 2.463 50 0 JEAARO O=C(c1ccco1)N1CCCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926353 569729597 /nfs/dbraw/zinc/72/95/97/569729597.db2.gz MVWMSTFMRNVFDF-UHFFFAOYSA-N 1 0 476.581 2.033 50 0 JEAARO CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@@H]1c1ccco1 ZINC000096126359 569736256 /nfs/dbraw/zinc/73/62/56/569736256.db2.gz QCDZVGBLGKRGQX-JOCHJYFZSA-N 1 0 454.527 2.419 50 0 JEAARO Cc1cccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1 ZINC000035987050 569743245 /nfs/dbraw/zinc/74/32/45/569743245.db2.gz HYRLHURJELSUCR-HSZRJFAPSA-N 1 0 496.583 2.285 50 0 JEAARO CCN(CC)S(=O)(=O)N1CCC(C2CC[NH+]([C@@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1 ZINC000100238027 569756081 /nfs/dbraw/zinc/75/60/81/569756081.db2.gz BOLRKEWEHRDKBX-JOCHJYFZSA-N 1 0 476.643 2.329 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccnc(N4CC[NH+](C)CC4)c3)CC2)cc1C ZINC000040118604 569816430 /nfs/dbraw/zinc/81/64/30/569816430.db2.gz WPVGPRSBCDVMMG-UHFFFAOYSA-N 1 0 485.654 2.167 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)CC1 ZINC000045941291 569840452 /nfs/dbraw/zinc/84/04/52/569840452.db2.gz FYOJWYCFORWZJG-UHFFFAOYSA-N 1 0 479.556 2.318 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](CC)O4)C2)CC1 ZINC000169683947 569871206 /nfs/dbraw/zinc/87/12/06/569871206.db2.gz COBFPKNERPQGHK-UYAOXDASSA-N 1 0 492.642 2.059 50 0 JEAARO C[NH+]1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@H](c3ccc(F)cc3)C4)CC2)CC1 ZINC000169758630 569871969 /nfs/dbraw/zinc/87/19/69/569871969.db2.gz QKFDJKGRSAKERK-QFIPXVFZSA-N 1 0 469.561 2.356 50 0 JEAARO COc1ccccc1CN1C(=O)N[C@H](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000206237530 569874589 /nfs/dbraw/zinc/87/45/89/569874589.db2.gz LRVPPFFHWZLYNJ-OAQYLSRUSA-N 1 0 450.539 2.287 50 0 JEAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12 ZINC000248005819 570072580 /nfs/dbraw/zinc/07/25/80/570072580.db2.gz SXLZIZRXZLWQEQ-RTMBZQFPSA-N 1 0 481.936 2.188 50 0 JEAARO COc1ccc(C[NH+]2CCC(NC(=O)CC[C@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1 ZINC000334160688 570184612 /nfs/dbraw/zinc/18/46/12/570184612.db2.gz JWMAHXMEZVZENK-JOCHJYFZSA-N 1 0 450.539 2.307 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1OC ZINC000334159535 570184624 /nfs/dbraw/zinc/18/46/24/570184624.db2.gz SZJRKITVRBMKNW-NJYVYQBISA-N 1 0 486.613 2.328 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000334159536 570184649 /nfs/dbraw/zinc/18/46/49/570184649.db2.gz SZJRKITVRBMKNW-PWRODBHTSA-N 1 0 486.613 2.328 50 0 JEAARO COc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCC[NH+](C)C)c(OC)c1 ZINC000003670439 194358260 /nfs/dbraw/zinc/35/82/60/194358260.db2.gz FLMRJSLHCCWUAW-OAQYLSRUSA-N 1 0 493.358 2.341 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1 ZINC000004034371 194370755 /nfs/dbraw/zinc/37/07/55/194370755.db2.gz GSHCFSIJHJQZGQ-LJQANCHMSA-N 1 0 483.594 2.404 50 0 JEAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004110819 194379411 /nfs/dbraw/zinc/37/94/11/194379411.db2.gz CVZVXEIKYKIHIG-RTBURBONSA-N 1 0 488.654 2.421 50 0 JEAARO COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000004162302 194381616 /nfs/dbraw/zinc/38/16/16/194381616.db2.gz TUQDHPJNHKKAEA-UHFFFAOYSA-N 1 0 489.638 2.365 50 0 JEAARO CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)[C@H]4C2=O)cc1 ZINC000009134419 194562075 /nfs/dbraw/zinc/56/20/75/194562075.db2.gz CZQSEWAPEQJEMY-XCBFCAQUSA-N 1 0 466.582 2.357 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000009409711 194754447 /nfs/dbraw/zinc/75/44/47/194754447.db2.gz GLPANFSEDISKAS-YADHBBJMSA-N 1 0 466.538 2.319 50 0 JEAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(Br)cc2)c(=O)n3C)n1CC[NH+](C)C ZINC000009421646 194764774 /nfs/dbraw/zinc/76/47/74/194764774.db2.gz UFNDESODAJBXDU-UHFFFAOYSA-N 1 0 473.375 2.139 50 0 JEAARO Cc1sc2ncn(CC(=O)NCCCC(=O)NCCC[NH+]3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1C ZINC000009775741 194952745 /nfs/dbraw/zinc/95/27/45/194952745.db2.gz MGPMWKVMKRALBK-IAGOWNOFSA-N 1 0 475.659 2.455 50 0 JEAARO O=C(NCCC[NH+]1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838265 194988024 /nfs/dbraw/zinc/98/80/24/194988024.db2.gz WDEYMLSVETXNGQ-QGZVFWFLSA-N 1 0 465.645 2.474 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000009860338 195000557 /nfs/dbraw/zinc/00/05/57/195000557.db2.gz ZXFORSPIMMWTSB-RBUKOAKNSA-N 1 0 450.630 2.219 50 0 JEAARO C[C@H]([NH2+]Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)C(=O)NCc1ccc2c(c1)OCO2 ZINC000012768992 195116188 /nfs/dbraw/zinc/11/61/88/195116188.db2.gz ALUZPYISFSXPHM-KRWDZBQOSA-N 1 0 459.568 2.384 50 0 JEAARO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012795103 195135336 /nfs/dbraw/zinc/13/53/36/195135336.db2.gz VNDUOFHUJOIFCZ-QHCPKHFHSA-N 1 0 456.612 2.184 50 0 JEAARO COCCCN(C(=O)C[N@H+](CCC(C)C)C1CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012847597 195152950 /nfs/dbraw/zinc/15/29/50/195152950.db2.gz BAGATWBNWUKOBX-UHFFFAOYSA-N 1 0 471.602 2.047 50 0 JEAARO COCCNS(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)cc1 ZINC000012868517 195162453 /nfs/dbraw/zinc/16/24/53/195162453.db2.gz PUEPEDGZSJJHQW-QFIPXVFZSA-N 1 0 461.584 2.187 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000012887088 195171023 /nfs/dbraw/zinc/17/10/23/195171023.db2.gz VKYRPVHFSWQZTP-NAZDKBRTSA-N 1 0 478.936 2.431 50 0 biogenic JEAARO CCn1cc(C(=O)N[C@H](C(=O)NC[C@H]2CCC[N@@H+]2CC)C(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000012891773 195173196 /nfs/dbraw/zinc/17/31/96/195173196.db2.gz BOWHEKQBQVVVER-ZHRRBRCNSA-N 1 0 470.570 2.105 50 0 biogenic JEAARO CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000012891653 195173374 /nfs/dbraw/zinc/17/33/74/195173374.db2.gz XLTBXLQAKGJNBH-MFEFFIJZSA-N 1 0 484.597 2.495 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000020757008 195216341 /nfs/dbraw/zinc/21/63/41/195216341.db2.gz KAMZZEXAJMOTQQ-HRGDABNKSA-N 1 0 472.545 2.394 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2C ZINC000020757227 195216361 /nfs/dbraw/zinc/21/63/61/195216361.db2.gz JBPZBEGLVNPEOI-XCBFCAQUSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(CN3c4cc(C)nn4CCC3=O)cc2)CC1 ZINC000020938368 195253929 /nfs/dbraw/zinc/25/39/29/195253929.db2.gz NOQMDANFGCMTEU-UHFFFAOYSA-N 1 0 452.603 2.276 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)CC1 ZINC000021527870 195306289 /nfs/dbraw/zinc/30/62/89/195306289.db2.gz CGBYULRIRRMEEX-UHFFFAOYSA-N 1 0 458.566 2.065 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)CC1 ZINC000021529561 195308359 /nfs/dbraw/zinc/30/83/59/195308359.db2.gz MXYZAPMOVJUMHE-HSZRJFAPSA-N 1 0 497.750 2.132 50 0 JEAARO CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccccc2OC)cc1 ZINC000021534187 195310445 /nfs/dbraw/zinc/31/04/45/195310445.db2.gz ZASCNHIYTPKBDE-UHFFFAOYSA-N 1 0 461.584 2.107 50 0 JEAARO COc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000021534260 195310515 /nfs/dbraw/zinc/31/05/15/195310515.db2.gz ONQLSILTSMIBQC-UHFFFAOYSA-N 1 0 482.002 2.370 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CN2c3ccc(S(=O)(=O)N4CCCCC4)cc3CCC2=O)C1 ZINC000021928216 195334959 /nfs/dbraw/zinc/33/49/59/195334959.db2.gz GVWFCLCVXVIIRX-HXUWFJFHSA-N 1 0 490.670 2.379 50 0 JEAARO Cn1c2ccccc2n(CC(=O)NCC2CC[NH+](Cc3ccc(Cl)cc3)CC2)c(=O)c1=O ZINC000021943784 195340008 /nfs/dbraw/zinc/34/00/08/195340008.db2.gz AMDDSXMZIFSGAD-UHFFFAOYSA-N 1 0 454.958 2.382 50 0 JEAARO COc1ccccc1C[NH+]1CCC(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000058018469 195362682 /nfs/dbraw/zinc/36/26/82/195362682.db2.gz OHPHUTLLDISDOB-UHFFFAOYSA-N 1 0 473.595 2.111 50 0 JEAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@H]3CC[N@@H+](C(C)C)C3)c12 ZINC000058087312 195364334 /nfs/dbraw/zinc/36/43/34/195364334.db2.gz DWIIQIIIUCOEFY-AEFFLSMTSA-N 1 0 459.616 2.437 50 0 JEAARO Cn1ncc2c3ccccc3n(CC(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)c2c1=O ZINC000096399010 130075566 /nfs/dbraw/zinc/07/55/66/130075566.db2.gz HUQALRRGJZSXHK-UHFFFAOYSA-N 1 0 464.614 2.345 50 0 JEAARO COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2C[NH2+][C@@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000102801017 130310246 /nfs/dbraw/zinc/31/02/46/130310246.db2.gz KSVQAJLAFJINBI-QRVQBPJGSA-N 1 0 490.335 2.162 50 0 JEAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCC4)cc3)c2)CC1 ZINC000008751531 519588066 /nfs/dbraw/zinc/58/80/66/519588066.db2.gz GNFKDAPFLJVURE-UHFFFAOYSA-N 1 0 484.622 2.065 50 0 JEAARO CC(C)[C@@H]([NH2+]CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCCCO2 ZINC000016695043 519798815 /nfs/dbraw/zinc/79/88/15/519798815.db2.gz NPRWPZBUOCHAKW-HSZRJFAPSA-N 1 0 461.584 2.141 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2ccccc2)C3=O)CC1 ZINC000064959666 519858095 /nfs/dbraw/zinc/85/80/95/519858095.db2.gz GVBPKQXRQQACTC-UHFFFAOYSA-N 1 0 452.603 2.077 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2cccc(F)c2)C3=O)CC1 ZINC000064959709 519858102 /nfs/dbraw/zinc/85/81/02/519858102.db2.gz CULWQJNLYRJBFN-UHFFFAOYSA-N 1 0 470.593 2.216 50 0 JEAARO CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c1 ZINC000035505903 520048131 /nfs/dbraw/zinc/04/81/31/520048131.db2.gz ZMFGOJQIPWGZEE-LJQANCHMSA-N 1 0 451.637 2.342 50 0 JEAARO CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CC[NH+](C4CCCCC4)CC3)C2)c1 ZINC000035505899 520050206 /nfs/dbraw/zinc/05/02/06/520050206.db2.gz ZMFGOJQIPWGZEE-IBGZPJMESA-N 1 0 451.637 2.342 50 0 JEAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263387 520619082 /nfs/dbraw/zinc/61/90/82/520619082.db2.gz HVCUVPJQUAOXMM-KRWDZBQOSA-N 1 0 472.615 2.491 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1 ZINC000033263249 520681078 /nfs/dbraw/zinc/68/10/78/520681078.db2.gz BFQPICDUQNTPMG-KRWDZBQOSA-N 1 0 472.615 2.409 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)CCNC(=O)C(C)(C)C)c1 ZINC000022523532 520801231 /nfs/dbraw/zinc/80/12/31/520801231.db2.gz BKHXVDGZGHLKTC-UHFFFAOYSA-N 1 0 495.690 2.350 50 0 JEAARO CCOC(=O)N1CC[NH+](C2CCN(c3ccc(CC(=O)N4CCC[C@H]4C(=O)OC)cc3)CC2)CC1 ZINC000014994048 520951645 /nfs/dbraw/zinc/95/16/45/520951645.db2.gz YVYAUEGZBXINFU-QHCPKHFHSA-N 1 0 486.613 2.136 50 0 JEAARO CC1CC[NH+](CCNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCCCC4)cc3)no2)CC1 ZINC000035455046 521013423 /nfs/dbraw/zinc/01/34/23/521013423.db2.gz MJAKYCSFBFUXDC-UHFFFAOYSA-N 1 0 461.588 2.373 50 0 JEAARO CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)cc1 ZINC000035325468 521027525 /nfs/dbraw/zinc/02/75/25/521027525.db2.gz BJBFQJIOGNQFQE-FQEVSTJZSA-N 1 0 466.648 2.471 50 0 JEAARO CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877606 521536097 /nfs/dbraw/zinc/53/60/97/521536097.db2.gz GZKLGDUWZZCRFG-SANMLTNESA-N 1 0 484.645 2.267 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)[C@@H](C)C2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)CC1 ZINC000033113898 521683293 /nfs/dbraw/zinc/68/32/93/521683293.db2.gz MQRDLKZZCYBHPD-IBGZPJMESA-N 1 0 469.630 2.419 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccc(F)cc3)CC2)(c2ccccc2F)C1=O ZINC000012247526 521757513 /nfs/dbraw/zinc/75/75/13/521757513.db2.gz AQFUZLXLDNLWQE-SANMLTNESA-N 1 0 484.547 2.262 50 0 JEAARO C[NH+](C)CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)Cc3cscn3)CC2)C1=O ZINC000014974204 521759447 /nfs/dbraw/zinc/75/94/47/521759447.db2.gz JWELYKLVVPCBEL-RUZDIDTESA-N 1 0 483.638 2.409 50 0 JEAARO CC[C@@H](C(=O)NCCCN1CC[NH+](CC)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971060 521837235 /nfs/dbraw/zinc/83/72/35/521837235.db2.gz SZXSDLUIXKMMEB-QFIPXVFZSA-N 1 0 479.629 2.294 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccccc1)[NH+](C)C)n2C ZINC000016599966 522013924 /nfs/dbraw/zinc/01/39/24/522013924.db2.gz FWQRICDYWABDFN-NRFANRHFSA-N 1 0 457.600 2.175 50 0 JEAARO COc1cc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2Cl)cc(OC)c1OC ZINC000033032437 522060499 /nfs/dbraw/zinc/06/04/99/522060499.db2.gz WOFRMRLLOSULSO-UHFFFAOYSA-N 1 0 461.946 2.440 50 0 JEAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)[N@@H+](C3CCCC3)C2)nn1 ZINC000012244244 522325968 /nfs/dbraw/zinc/32/59/68/522325968.db2.gz FGSXKBUHZMJWFG-IRLDBZIGSA-N 1 0 470.549 2.111 50 0 JEAARO CC[C@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)c(C)cc2NC1=O ZINC000046056156 523416878 /nfs/dbraw/zinc/41/68/78/523416878.db2.gz AJPXQOYVBVHQLW-HXUWFJFHSA-N 1 0 492.642 2.202 50 0 JEAARO CN1C(=O)c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021874301 523727351 /nfs/dbraw/zinc/72/73/51/523727351.db2.gz DHLXGOORBFBBMM-MHZLTWQESA-N 1 0 492.624 2.181 50 0 JEAARO CN1C(=O)c2cc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021874304 523728343 /nfs/dbraw/zinc/72/83/43/523728343.db2.gz DHLXGOORBFBBMM-HHHXNRCGSA-N 1 0 492.624 2.181 50 0 JEAARO C[N@H+]1CC=C(c2noc(CCC(=O)NCCN3CCN(c4cccc(Cl)c4)CC3)n2)CC1 ZINC000033069160 523747337 /nfs/dbraw/zinc/74/73/37/523747337.db2.gz ZSNAOGAKDPSSIA-UHFFFAOYSA-N 1 0 458.994 2.313 50 0 JEAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cn(C)nc1C)CC2 ZINC000014755863 523801316 /nfs/dbraw/zinc/80/13/16/523801316.db2.gz BPRYVROJGZSGQI-UHFFFAOYSA-N 1 0 454.575 2.002 50 0 JEAARO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cn(C)nc3C)CC2)C1=O ZINC000014744705 523801930 /nfs/dbraw/zinc/80/19/30/523801930.db2.gz CCCZOGDBYWSKEE-UHFFFAOYSA-N 1 0 469.586 2.225 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033034100 523924441 /nfs/dbraw/zinc/92/44/41/523924441.db2.gz ZHMXDFCUUHQOLU-UHFFFAOYSA-N 1 0 474.627 2.472 50 0 JEAARO CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033033949 523998124 /nfs/dbraw/zinc/99/81/24/523998124.db2.gz JKYNWVFZVRBRFL-INIZCTEOSA-N 1 0 473.599 2.384 50 0 JEAARO C[C@@H]1CCCCN1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)s1 ZINC000045945268 524106704 /nfs/dbraw/zinc/10/67/04/524106704.db2.gz LTOXGUJVKQXPHM-MRXNPFEDSA-N 1 0 463.069 2.089 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CC(=O)N(C)C2=O)c1 ZINC000014989423 524192180 /nfs/dbraw/zinc/19/21/80/524192180.db2.gz KXFQPBGLZMYRJB-QDPGVEIFSA-N 1 0 475.589 2.414 50 0 JEAARO COc1ccc(Cl)cc1S(=O)(=O)N(CCc1ccccc1)CC(=O)N1CC[NH2+]CC1 ZINC000045974351 524248309 /nfs/dbraw/zinc/24/83/09/524248309.db2.gz YIAVNMBINVZFET-UHFFFAOYSA-N 1 0 451.976 2.014 50 0 JEAARO Cc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)C(C)C)CC3)n2)CC1 ZINC000034677769 524266431 /nfs/dbraw/zinc/26/64/31/524266431.db2.gz BEZYTBIKPVUAMM-HSZRJFAPSA-N 1 0 469.630 2.388 50 0 JEAARO COc1ccc(N(C)S(=O)(=O)c2cccc(C(=O)N3CCN(CC[NH+]4CCCC4)CC3)c2)cc1 ZINC000022932116 524358007 /nfs/dbraw/zinc/35/80/07/524358007.db2.gz GBKGZRKBUXLXOW-UHFFFAOYSA-N 1 0 486.638 2.374 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033694 525591749 /nfs/dbraw/zinc/59/17/49/525591749.db2.gz ORONHPQTKMYAAF-HXUWFJFHSA-N 1 0 472.611 2.423 50 0 JEAARO Cc1cc2n(n1)CCCN2C(=O)CCC(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000021532807 525664282 /nfs/dbraw/zinc/66/42/82/525664282.db2.gz AZYWAOKCTXZILP-UHFFFAOYSA-N 1 0 456.566 2.176 50 0 JEAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012470301 526194119 /nfs/dbraw/zinc/19/41/19/526194119.db2.gz KJDYUNZWUHTWMX-LADGPHEKSA-N 1 0 485.606 2.229 50 0 JEAARO O=C(NC[C@@H]1CCCO1)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1N1CC[NH2+]CC1 ZINC000033120997 526520022 /nfs/dbraw/zinc/52/00/22/526520022.db2.gz JNWJLVPMPFLPKF-SFHVURJKSA-N 1 0 479.002 2.459 50 0 JEAARO O=C(c1ccc(F)cc1)N(CCS(=O)(=O)N1CCNCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000046140971 526687719 /nfs/dbraw/zinc/68/77/19/526687719.db2.gz VLPUVUIETDWWJW-UHFFFAOYSA-N 1 0 488.629 2.168 50 0 JEAARO O=C(CN1C(=O)COc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc21)N1CCCC1 ZINC000064956685 526709138 /nfs/dbraw/zinc/70/91/38/526709138.db2.gz CXJOTBBKTASOMB-UHFFFAOYSA-N 1 0 476.577 2.429 50 0 JEAARO O=C(CN1CCOC1=O)N1CCOc2ccc(C[N@@H+]3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000012245662 526786918 /nfs/dbraw/zinc/78/69/18/526786918.db2.gz MMKRTDQJXXYUPN-NRFANRHFSA-N 1 0 478.549 2.350 50 0 JEAARO O=C1CCCN1CCC1CC[NH+]([C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000020406574 526973815 /nfs/dbraw/zinc/97/38/15/526973815.db2.gz KBOBTWKRIJFNPE-QFIPXVFZSA-N 1 0 466.582 2.165 50 0 JEAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)NCCC[NH+]4CCCCCC4)CC3)cc2sc1=O ZINC000065022094 527104402 /nfs/dbraw/zinc/10/44/02/527104402.db2.gz CKVXTPOAWRXSTI-UHFFFAOYSA-N 1 0 494.683 2.383 50 0 JEAARO Cn1c2ccccc2nc(N2CCC[C@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)c1=O ZINC000035482631 527113253 /nfs/dbraw/zinc/11/32/53/527113253.db2.gz BSPPTTCYOVLUPS-QFIPXVFZSA-N 1 0 488.636 2.478 50 0 JEAARO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NCCC[NH+]1CCCC1 ZINC000033068594 527350128 /nfs/dbraw/zinc/35/01/28/527350128.db2.gz KXXKSNFKUSLKPX-UHFFFAOYSA-N 1 0 454.958 2.467 50 0 JEAARO O=C(Cn1c(=O)c(=O)n(Cc2ccc(Cl)cc2)c2ccccc21)NCC[NH+]1CCCCC1 ZINC000033068555 527350198 /nfs/dbraw/zinc/35/01/98/527350198.db2.gz PTUBBBADEZAERL-UHFFFAOYSA-N 1 0 454.958 2.467 50 0 JEAARO Cn1cnc2c(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)nn(-c3ccccc3)c2c1=O ZINC000064998235 527492835 /nfs/dbraw/zinc/49/28/35/527492835.db2.gz HQIJEJZXEQBQGG-UHFFFAOYSA-N 1 0 471.565 2.061 50 0 JEAARO C[C@@H](NC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1)c1ccccc1 ZINC000008789302 554681941 /nfs/dbraw/zinc/68/19/41/554681941.db2.gz HDDCGSDJDVGCKH-MSYCTHLASA-N 1 0 450.583 2.177 50 0 biogenic JEAARO C[C@@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC[NH+]3CCCC3)c2c1 ZINC000008812081 554693123 /nfs/dbraw/zinc/69/31/23/554693123.db2.gz UKKRNLJMTJZJET-QGZVFWFLSA-N 1 0 460.600 2.307 50 0 JEAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000008812738 554694432 /nfs/dbraw/zinc/69/44/32/554694432.db2.gz QEQRRRJFZMOOBM-QZTJIDSGSA-N 1 0 494.683 2.289 50 0 JEAARO O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000008856795 554752767 /nfs/dbraw/zinc/75/27/67/554752767.db2.gz OPKXFJHSPRXXLG-UHFFFAOYSA-N 1 0 473.639 2.434 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CC[NH+](Cc5ccccc5)CC4)CC3)sc2n1 ZINC000008933758 554828109 /nfs/dbraw/zinc/82/81/09/554828109.db2.gz UUQNRCSKQKYOIK-UHFFFAOYSA-N 1 0 466.611 2.457 50 0 JEAARO CCOC(=O)c1ccc(-n2c(C)cn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000009124393 554915555 /nfs/dbraw/zinc/91/55/55/554915555.db2.gz ZBFYTMDMNUGLJX-UHFFFAOYSA-N 1 0 478.553 2.110 50 0 JEAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Cc2ccccc2)CC1 ZINC000009127574 554922925 /nfs/dbraw/zinc/92/29/25/554922925.db2.gz VPDFVKZGZLDYGO-UHFFFAOYSA-N 1 0 472.611 2.031 50 0 JEAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)Nc2ccccc2)CC1 ZINC000009283024 555053259 /nfs/dbraw/zinc/05/32/59/555053259.db2.gz JNSGVKDMZFUHRZ-UHFFFAOYSA-N 1 0 473.599 2.493 50 0 JEAARO CCn1cc(C(=O)NCCCCCC(=O)NCCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009304156 555077790 /nfs/dbraw/zinc/07/77/90/555077790.db2.gz RNTQSSIKYWSWMZ-UHFFFAOYSA-N 1 0 458.559 2.108 50 0 JEAARO COc1ccccc1N1CC[NH+](CCCNC(=O)c2nnc(-c3ccc4c(c3)OCO4)o2)CC1 ZINC000009406989 555168034 /nfs/dbraw/zinc/16/80/34/555168034.db2.gz GXIIODKYRCMKNE-UHFFFAOYSA-N 1 0 465.510 2.416 50 0 JEAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000009531782 555326808 /nfs/dbraw/zinc/32/68/08/555326808.db2.gz WNQOKDSCPSOGLZ-UHFFFAOYSA-N 1 0 455.946 2.410 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000009640913 555351459 /nfs/dbraw/zinc/35/14/59/555351459.db2.gz QXOQXHYLXDNOFO-UHFFFAOYSA-N 1 0 486.638 2.299 50 0 JEAARO COc1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1OCC(=O)N1CCOCC1 ZINC000009640893 555351467 /nfs/dbraw/zinc/35/14/67/555351467.db2.gz QRVRUOYRBNZVTP-UHFFFAOYSA-N 1 0 467.566 2.459 50 0 JEAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)C[C@H](C)O1 ZINC000009670193 555386615 /nfs/dbraw/zinc/38/66/15/555386615.db2.gz FJDDTHWFVKDKHE-KDURUIRLSA-N 1 0 472.611 2.489 50 0 JEAARO COc1ccc(Cn2c(C)cn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000009713006 555438001 /nfs/dbraw/zinc/43/80/01/555438001.db2.gz GTBRPYXIZBQVSL-UHFFFAOYSA-N 1 0 450.543 2.001 50 0 JEAARO Cc1cccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)c1 ZINC000009714190 555442329 /nfs/dbraw/zinc/44/23/29/555442329.db2.gz DPVMPIUVDBBSKX-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)CC1 ZINC000009714339 555443095 /nfs/dbraw/zinc/44/30/95/555443095.db2.gz QPEUDFOKQIIYQY-SFHVURJKSA-N 1 0 450.561 2.238 50 0 JEAARO Cc1cccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)c1 ZINC000009714334 555443274 /nfs/dbraw/zinc/44/32/74/555443274.db2.gz QVUZLCUZLLRLBN-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000009714411 555443559 /nfs/dbraw/zinc/44/35/59/555443559.db2.gz WQMRCWMDVRDPSE-UHFFFAOYSA-N 1 0 478.984 2.490 50 0 JEAARO CCNc1cc(C)[nH+]c(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)n1 ZINC000009620858 555456933 /nfs/dbraw/zinc/45/69/33/555456933.db2.gz SFVFOAUFDVAJHX-UHFFFAOYSA-N 1 0 487.367 2.332 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCC[N@@H+](C)Cc1ccccc1 ZINC000009742151 555473659 /nfs/dbraw/zinc/47/36/59/555473659.db2.gz HEIOHUQQASDVHN-VWLOTQADSA-N 1 0 498.649 2.387 50 0 JEAARO CCCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C[NH+]2CCOCC2)cc1 ZINC000013510748 555482766 /nfs/dbraw/zinc/48/27/66/555482766.db2.gz ATZAZPYAUVYFQA-JYFHCDHNSA-N 1 0 473.614 2.120 50 0 JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CNC(=O)c3ccccc3)n2CC1 ZINC000019835576 555506664 /nfs/dbraw/zinc/50/66/64/555506664.db2.gz KFDMWMWRQIAXIC-UHFFFAOYSA-N 1 0 451.527 2.292 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)N1CCC[C@H](O)C1)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000019838315 555507826 /nfs/dbraw/zinc/50/78/26/555507826.db2.gz FRYDLZHVMTUBBM-NRFANRHFSA-N 1 0 453.583 2.437 50 0 JEAARO CCOc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1OCC(=O)NC(C)(C)C ZINC000019922706 555539806 /nfs/dbraw/zinc/53/98/06/555539806.db2.gz CKHFPKTWEVYCAX-UHFFFAOYSA-N 1 0 463.600 2.359 50 0 JEAARO COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019925400 555540857 /nfs/dbraw/zinc/54/08/57/555540857.db2.gz CMRUOZXCCZSNSU-QPPBQGQZSA-N 1 0 497.617 2.010 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838320 555542919 /nfs/dbraw/zinc/54/29/19/555542919.db2.gz VAXNTGHUFXCEDH-SJORKVTESA-N 1 0 465.645 2.473 50 0 JEAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)C1 ZINC000009856477 555557273 /nfs/dbraw/zinc/55/72/73/555557273.db2.gz YLHPLSFLAGDBCL-ROUUACIJSA-N 1 0 492.642 2.016 50 0 JEAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000013815156 555629055 /nfs/dbraw/zinc/62/90/55/555629055.db2.gz ODVQLXGKARNUNG-NARGUJOISA-N 1 0 466.925 2.147 50 0 JEAARO CCCC[N@H+](CC)CCNC(=O)CCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 ZINC000020103609 555635652 /nfs/dbraw/zinc/63/56/52/555635652.db2.gz LXBYQCJOGRVKOA-UHFFFAOYSA-N 1 0 461.632 2.081 50 0 JEAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(NC(C)=O)cc2)CC3)cc1 ZINC000020118865 555655148 /nfs/dbraw/zinc/65/51/48/555655148.db2.gz BJXXYPLTBKCSHM-UHFFFAOYSA-N 1 0 462.554 2.276 50 0 JEAARO COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020153420 555672438 /nfs/dbraw/zinc/67/24/38/555672438.db2.gz QVEZBPQYKKLAIX-UIOOFZCWSA-N 1 0 492.620 2.294 50 0 JEAARO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000020235674 555728275 /nfs/dbraw/zinc/72/82/75/555728275.db2.gz VGZDMLATLLRUBW-UHFFFAOYSA-N 1 0 459.597 2.093 50 0 JEAARO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NCCN4CCOCC4)CC3)c(C)o2)cc1OC ZINC000020240703 555736164 /nfs/dbraw/zinc/73/61/64/555736164.db2.gz PLXMIBMZDDXOIH-UHFFFAOYSA-N 1 0 472.586 2.328 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)cc2C[C@@H]1C ZINC000020529180 555794303 /nfs/dbraw/zinc/79/43/03/555794303.db2.gz WAMSXMPSMYNLEH-SFHVURJKSA-N 1 0 476.643 2.082 50 0 JEAARO COc1ccc(-c2cn3nc(N4CCC[C@H](C(=O)NCCCN5CC[NH+](C)CC5)C4)sc3n2)cc1 ZINC000020531952 555799546 /nfs/dbraw/zinc/79/95/46/555799546.db2.gz AVNLQXPBVARQLL-FQEVSTJZSA-N 1 0 497.669 2.437 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000020533180 555804440 /nfs/dbraw/zinc/80/44/40/555804440.db2.gz DFBXFDKCDLZWSU-UHFFFAOYSA-N 1 0 486.620 2.384 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000014519768 555816211 /nfs/dbraw/zinc/81/62/11/555816211.db2.gz SVKOVMZWDLKEPY-NRFANRHFSA-N 1 0 457.600 2.324 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCO3)CC2 ZINC000014535903 555825039 /nfs/dbraw/zinc/82/50/39/555825039.db2.gz QSHVFYMRDHHXIA-UHFFFAOYSA-N 1 0 452.511 2.256 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(OC)c(O)c1)CC2 ZINC000014536165 555825302 /nfs/dbraw/zinc/82/53/02/555825302.db2.gz GEMQPQIRWSGYDT-UHFFFAOYSA-N 1 0 454.527 2.241 50 0 JEAARO O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]CCCn3nnc4ccccc43)CC2)cc1 ZINC000011791368 555827843 /nfs/dbraw/zinc/82/78/43/555827843.db2.gz OIJBRCHSHAKXLC-UHFFFAOYSA-N 1 0 491.640 2.142 50 0 JEAARO Cc1ccc([C@@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)[NH+]2CCCC2)cc1 ZINC000011903930 555851982 /nfs/dbraw/zinc/85/19/82/555851982.db2.gz MGBAXTVISCTYPL-OAQYLSRUSA-N 1 0 477.608 2.177 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCn4cccn4)CC3)cc2)CC1 ZINC000015008012 555852279 /nfs/dbraw/zinc/85/22/79/555852279.db2.gz ZHXGJDZXBQKLBP-UHFFFAOYSA-N 1 0 454.575 2.056 50 0 JEAARO COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000011906675 555854996 /nfs/dbraw/zinc/85/49/96/555854996.db2.gz BNQPEKPWBPUYLN-UHFFFAOYSA-N 1 0 494.639 2.178 50 0 JEAARO OCC[NH+]1CCN(Cn2nc([C@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1 ZINC000022037643 555865166 /nfs/dbraw/zinc/86/51/66/555865166.db2.gz SRUVVVQIOOLLQU-OAQYLSRUSA-N 1 0 453.568 2.483 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N(CC2CC2)C[C@H]2CCCO2)(c2ccccc2F)C1=O ZINC000012035752 555888826 /nfs/dbraw/zinc/88/88/26/555888826.db2.gz WEZBPEALEJRGPT-KBMIEXCESA-N 1 0 459.562 2.192 50 0 JEAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)CCCc1ccccc1)CC2 ZINC000012097514 555904754 /nfs/dbraw/zinc/90/47/54/555904754.db2.gz MQDJHQFBPSEPIK-OAQYLSRUSA-N 1 0 454.619 2.451 50 0 JEAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2cc(OC)ccc2OC)CC3)cc1 ZINC000012207457 555942285 /nfs/dbraw/zinc/94/22/85/555942285.db2.gz RBUJWCZDYLSDRT-UHFFFAOYSA-N 1 0 465.554 2.335 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000015723730 555958405 /nfs/dbraw/zinc/95/84/05/555958405.db2.gz SRRPZPAGQHDGNS-VWLOTQADSA-N 1 0 472.634 2.172 50 0 JEAARO Cc1cc2n(n1)CCC(=O)N2[C@@H](C)C(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015728594 555968741 /nfs/dbraw/zinc/96/87/41/555968741.db2.gz MGHVIMIGXIREFI-SFHVURJKSA-N 1 0 458.994 2.299 50 0 JEAARO COc1cc(COC[C@@H](O)C[NH+]2CCN(Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1OC ZINC000022915499 555969820 /nfs/dbraw/zinc/96/98/20/555969820.db2.gz MWKONKYKMAZZIA-FQEVSTJZSA-N 1 0 474.554 2.136 50 0 JEAARO Cn1ccnc1SCC(=O)Nc1ccc(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1 ZINC000022924321 555976657 /nfs/dbraw/zinc/97/66/57/555976657.db2.gz UCABLWNRKKNBPH-UHFFFAOYSA-N 1 0 456.616 2.005 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)CC1 ZINC000022937844 555991013 /nfs/dbraw/zinc/99/10/13/555991013.db2.gz MYRQNOYAEAZTNQ-UHFFFAOYSA-N 1 0 493.656 2.203 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)c(=O)n(C)c2=O)cc1 ZINC000015786486 556005798 /nfs/dbraw/zinc/00/57/98/556005798.db2.gz SRDLDLSHUOHUTK-UHFFFAOYSA-N 1 0 465.529 2.021 50 0 JEAARO COc1ccc(OC)c(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c1 ZINC000023144906 556022971 /nfs/dbraw/zinc/02/29/71/556022971.db2.gz RKTWAWKVPOIWDV-UHFFFAOYSA-N 1 0 465.554 2.091 50 0 JEAARO CC(C)(C)NC(=O)CN1CCCN(CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)CC1 ZINC000023247976 556034063 /nfs/dbraw/zinc/03/40/63/556034063.db2.gz VHXYXPGYMQXKTH-UHFFFAOYSA-N 1 0 479.669 2.406 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(C)c2)c1 ZINC000015862703 556035928 /nfs/dbraw/zinc/03/59/28/556035928.db2.gz XMQZVJISSGMWHI-UHFFFAOYSA-N 1 0 461.584 2.025 50 0 JEAARO O=C(C1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257896 556036748 /nfs/dbraw/zinc/03/67/48/556036748.db2.gz IVVKBUCVLRAUQM-UHFFFAOYSA-N 1 0 484.666 2.481 50 0 JEAARO Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1(N3CCOCC3)CCCCCC1)C2 ZINC000023353758 556048470 /nfs/dbraw/zinc/04/84/70/556048470.db2.gz JINCXTCCHLNCSQ-FQEVSTJZSA-N 1 0 475.703 2.481 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4c(C)cc(C)cc4C)CC3)nn2)CC1 ZINC000015882345 556056105 /nfs/dbraw/zinc/05/61/05/556056105.db2.gz WSVPHEREUMPFDC-UHFFFAOYSA-N 1 0 458.632 2.055 50 0 JEAARO CCOC(=O)c1sc(NC(=O)CC[NH2+]CCCN2CCOCC2)c(C(=O)OCC)c1C ZINC000012564909 556061511 /nfs/dbraw/zinc/06/15/11/556061511.db2.gz JBOJRYHEVJVUGK-UHFFFAOYSA-N 1 0 455.577 2.050 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2C ZINC000015969956 556096047 /nfs/dbraw/zinc/09/60/47/556096047.db2.gz XNWKQKJBUVKJBT-RJESQKRESA-N 1 0 472.545 2.476 50 0 biogenic JEAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000016010033 556109033 /nfs/dbraw/zinc/10/90/33/556109033.db2.gz ODVQLXGKARNUNG-DOGKRZLPSA-N 1 0 466.925 2.147 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016025238 556115966 /nfs/dbraw/zinc/11/59/66/556115966.db2.gz PZBBIBNGFNMMLT-CQAGSAPUSA-N 1 0 476.508 2.307 50 0 JEAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccc(C)cc2)C(C)C)CC1 ZINC000012878971 556122736 /nfs/dbraw/zinc/12/27/36/556122736.db2.gz BGSHPHORJNSEKF-SFTDATJTSA-N 1 0 462.660 2.071 50 0 biogenic JEAARO O=C(Nc1ccc(F)cc1)[C@H](Cc1ccccc1)NC(=O)C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000012879446 556123167 /nfs/dbraw/zinc/12/31/67/556123167.db2.gz LGIZAGYWZSUFGA-GOTSBHOMSA-N 1 0 466.557 2.482 50 0 biogenic JEAARO C[C@H](C(=O)N[C@@H](C)c1ccc(F)cc1)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000012995680 556188448 /nfs/dbraw/zinc/18/84/48/556188448.db2.gz QWUWXFLWEHMGGU-JKSUJKDBSA-N 1 0 476.574 2.390 50 0 JEAARO Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc4cccc5c4c3CC5)CC2)[nH+]1 ZINC000017012854 556203086 /nfs/dbraw/zinc/20/30/86/556203086.db2.gz QYOTUHSKNDZEDS-UHFFFAOYSA-N 1 0 479.606 2.384 50 0 JEAARO C[NH+](C)[C@@H](CNC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccs1 ZINC000025777611 556233370 /nfs/dbraw/zinc/23/33/70/556233370.db2.gz GYUJYFFNODBTEE-HNNXBMFYSA-N 1 0 457.383 2.320 50 0 JEAARO O=C(NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1)[C@@H]1COc2ccccc2O1 ZINC000017179110 556233845 /nfs/dbraw/zinc/23/38/45/556233845.db2.gz ARPWRMWRUXWHNQ-DEOSSOPVSA-N 1 0 499.575 2.105 50 0 JEAARO C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2Cl)CC1 ZINC000019819962 556388559 /nfs/dbraw/zinc/38/85/59/556388559.db2.gz VHQFAGZXVPFGNL-LJQANCHMSA-N 1 0 451.976 2.378 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1 ZINC000032268063 556433909 /nfs/dbraw/zinc/43/39/09/556433909.db2.gz WDIPWTFMZXWCTK-HKUYNNGSSA-N 1 0 490.464 2.225 50 0 JEAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@@H](C)C(=O)NCCCN3CC[NH+](C)CC3)c2cc1C ZINC000032945076 556559604 /nfs/dbraw/zinc/55/96/04/556559604.db2.gz YRBFNRWIIQVPII-INIZCTEOSA-N 1 0 453.509 2.347 50 0 JEAARO Cc1ccccc1C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1 ZINC000056952699 569593487 /nfs/dbraw/zinc/59/34/87/569593487.db2.gz JRYZJGSAYJJFAC-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO COc1cccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)c1 ZINC000008708376 569595028 /nfs/dbraw/zinc/59/50/28/569595028.db2.gz WWMYDSCBBXPYBM-UHFFFAOYSA-N 1 0 450.543 2.250 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414470 569599728 /nfs/dbraw/zinc/59/97/28/569599728.db2.gz XGAGSOKMVYOHSM-XMMPIXPASA-N 1 0 480.565 2.303 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)CSCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1 ZINC000032987102 569609217 /nfs/dbraw/zinc/60/92/17/569609217.db2.gz KDSIZSKIHGUPEH-UHFFFAOYSA-N 1 0 462.645 2.086 50 0 JEAARO Cc1ccc(Cn2c3ccccc3nc(SCC(=O)NCCN3CC[NH+](C)CC3)c2=O)cc1 ZINC000033006843 569615083 /nfs/dbraw/zinc/61/50/83/569615083.db2.gz LQIPJSWOCUOBAX-UHFFFAOYSA-N 1 0 465.623 2.209 50 0 JEAARO CC[C@@H](C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)ccc21 ZINC000033023798 569619589 /nfs/dbraw/zinc/61/95/89/569619589.db2.gz HUNZKIIKIKKKTG-GOSISDBHSA-N 1 0 476.647 2.500 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCCCC4)C3)ccc21 ZINC000033023442 569619667 /nfs/dbraw/zinc/61/96/67/569619667.db2.gz NHGAFTNBVGEDJU-IBGZPJMESA-N 1 0 476.647 2.234 50 0 JEAARO CC[NH+](CC)CCNC(=O)C1CCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000033024458 569619827 /nfs/dbraw/zinc/61/98/27/569619827.db2.gz VMZZVHQIUCNQLU-UHFFFAOYSA-N 1 0 476.578 2.240 50 0 JEAARO CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677692 569641937 /nfs/dbraw/zinc/64/19/37/569641937.db2.gz RUNVNSDKQHGGIG-SFTDATJTSA-N 1 0 477.650 2.064 50 0 JEAARO Cc1cccc(C)c1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)C(C)C)CC3)n2)CC1 ZINC000034677768 569642143 /nfs/dbraw/zinc/64/21/43/569642143.db2.gz BEZYTBIKPVUAMM-QHCPKHFHSA-N 1 0 469.630 2.388 50 0 JEAARO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)CC)CC3)n2)CC1 ZINC000034677794 569642186 /nfs/dbraw/zinc/64/21/86/569642186.db2.gz COOARQZBWDPRBQ-OAQYLSRUSA-N 1 0 455.603 2.088 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025412 569650719 /nfs/dbraw/zinc/65/07/19/569650719.db2.gz KLGNFPBSVIMUFD-UHFFFAOYSA-N 1 0 465.554 2.159 50 0 JEAARO CCn1c2c(ccn2CC(=O)NCC2CC[NH+](Cc3cccc(C)c3)CC2)c(=O)n(CC)c1=O ZINC000065030848 569652062 /nfs/dbraw/zinc/65/20/62/569652062.db2.gz UQVZVJZRYPQQBA-UHFFFAOYSA-N 1 0 465.598 2.341 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 ZINC000065062036 569655619 /nfs/dbraw/zinc/65/56/19/569655619.db2.gz ZFTRSYNWBPESEP-UHFFFAOYSA-N 1 0 477.096 2.336 50 0 JEAARO C[C@@H](C(=O)NCC[NH+](C)C)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062401 569655941 /nfs/dbraw/zinc/65/59/41/569655941.db2.gz UDLZRTAFMOELMA-GFCCVEGCSA-N 1 0 452.440 2.225 50 0 JEAARO Cc1nc(-c2cc(S(=O)(=O)NCCC[NH+]3CCCC3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137460 569668210 /nfs/dbraw/zinc/66/82/10/569668210.db2.gz PRSLHZWYPIIFDI-UHFFFAOYSA-N 1 0 465.645 2.457 50 0 JEAARO Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)[nH+]1 ZINC000065364283 569675424 /nfs/dbraw/zinc/67/54/24/569675424.db2.gz YNIDHTHZBIRZFR-UHFFFAOYSA-N 1 0 471.505 2.151 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000066407677 569677179 /nfs/dbraw/zinc/67/71/79/569677179.db2.gz OFGYIDHKXBPVSC-UHFFFAOYSA-N 1 0 478.984 2.458 50 0 biogenic JEAARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@H]1c1cccc(Br)c1 ZINC000067286219 569683880 /nfs/dbraw/zinc/68/38/80/569683880.db2.gz RBYLCYXBFPASHK-SFHVURJKSA-N 1 0 451.365 2.258 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](CC)O4)C2)CC1 ZINC000035396642 569687390 /nfs/dbraw/zinc/68/73/90/569687390.db2.gz COBFPKNERPQGHK-ICSRJNTNSA-N 1 0 492.642 2.059 50 0 JEAARO CN1CCN(S(=O)(=O)c2cccc(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)c2)CC1 ZINC000067621570 569688965 /nfs/dbraw/zinc/68/89/65/569688965.db2.gz RRZDEQCLGUSNFM-UHFFFAOYSA-N 1 0 472.611 2.348 50 0 JEAARO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCCC1)C(=O)[C@H]1CCCCN21 ZINC000035445577 569695626 /nfs/dbraw/zinc/69/56/26/569695626.db2.gz NNOKZXFSNQYVNF-OAQYLSRUSA-N 1 0 455.603 2.086 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2Cc2ccccc2)CC1 ZINC000035561408 569704388 /nfs/dbraw/zinc/70/43/88/569704388.db2.gz ZUIUTWDBOZAXEQ-UHFFFAOYSA-N 1 0 497.665 2.307 50 0 JEAARO CCCCC(=O)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926588 569729925 /nfs/dbraw/zinc/72/99/25/569729925.db2.gz BKCIXKODTHICNZ-UHFFFAOYSA-N 1 0 480.657 2.359 50 0 JEAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000036033792 569752315 /nfs/dbraw/zinc/75/23/15/569752315.db2.gz UNBYXIODLHBJIW-GGAORHGYSA-N 1 0 491.635 2.013 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000036396462 569775021 /nfs/dbraw/zinc/77/50/21/569775021.db2.gz LSFFVFAHRDEPIG-JOCHJYFZSA-N 1 0 474.627 2.238 50 0 JEAARO O=C(C[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000036602129 569777554 /nfs/dbraw/zinc/77/75/54/569777554.db2.gz HCQCFSGPACRXFK-HXUWFJFHSA-N 1 0 464.522 2.211 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(OC)c3)cc21 ZINC000037512971 569792462 /nfs/dbraw/zinc/79/24/62/569792462.db2.gz CZYLVIROMBWQFW-UHFFFAOYSA-N 1 0 469.538 2.140 50 0 JEAARO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21)NCC[NH+]1CCCC1 ZINC000037513055 569792628 /nfs/dbraw/zinc/79/26/28/569792628.db2.gz JZHVISYCOCTZOG-UHFFFAOYSA-N 1 0 455.486 2.025 50 0 JEAARO O=c1occ(C[NH+]2CCN(c3ccc(F)cc3)CC2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101374010 569795128 /nfs/dbraw/zinc/79/51/28/569795128.db2.gz JKDQBCPBWORJIW-UHFFFAOYSA-N 1 0 486.588 2.103 50 0 JEAARO CCOC(=O)N1CCC(Nc2c(=O)c(=O)c2NCCCN2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000101535807 569801358 /nfs/dbraw/zinc/80/13/58/569801358.db2.gz KAOSWACUJLRRSG-UHFFFAOYSA-N 1 0 475.634 2.068 50 0 JEAARO Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCC[NH+]3CCC(C(N)=O)CC3)cc2)cc1 ZINC000040114592 569816232 /nfs/dbraw/zinc/81/62/32/569816232.db2.gz OJCNVMGQBARSER-UHFFFAOYSA-N 1 0 472.611 2.137 50 0 JEAARO CC(=O)c1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCCC[NH+]3CCOCC3)cc2)cc1 ZINC000040146764 569818243 /nfs/dbraw/zinc/81/82/43/569818243.db2.gz IZPNHCHJKFGPON-UHFFFAOYSA-N 1 0 473.595 2.210 50 0 JEAARO NC(=O)COc1ccc(CNC(=O)CN2CCC[C@@H]2[C@@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000106866730 569855835 /nfs/dbraw/zinc/85/58/35/569855835.db2.gz CLVODYMUIWMJCQ-BJKOFHAPSA-N 1 0 450.583 2.296 50 0 JEAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913810 569857929 /nfs/dbraw/zinc/85/79/29/569857929.db2.gz XMLXGBKNGMFWHC-MTPWMDRRSA-N 1 0 475.545 2.288 50 0 JEAARO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]([NH3+])CCc1ccccc1 ZINC000113081510 569861354 /nfs/dbraw/zinc/86/13/54/569861354.db2.gz JQFXBNCOIQAUPT-VABKMULXSA-N 1 0 453.583 2.378 50 0 JEAARO CC(C)CN(C[C@@H]1CN(C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678826 569869277 /nfs/dbraw/zinc/86/92/77/569869277.db2.gz LLFXRJVWMJXGTP-QPPBQGQZSA-N 1 0 460.571 2.422 50 0 JEAARO CCCC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000239425839 570051957 /nfs/dbraw/zinc/05/19/57/570051957.db2.gz VIYXAYCNUJJQSP-LDJRQFQESA-N 1 0 484.593 2.422 50 0 JEAARO C[N@@H+]1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@@H](c2ccccc2)C1 ZINC000245224942 570054866 /nfs/dbraw/zinc/05/48/66/570054866.db2.gz INRCNXQHAVBQKT-LEWJYISDSA-N 1 0 476.668 2.254 50 0 JEAARO COc1cccc([C@]2(CC(=O)N(Cc3c(C)nn(C)c3C)C(C)C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299759562 570174508 /nfs/dbraw/zinc/17/45/08/570174508.db2.gz ORMRASJMEQWOMK-HHHXNRCGSA-N 1 0 497.640 2.431 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCN(Cc4cccs4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760589 570174537 /nfs/dbraw/zinc/17/45/37/570174537.db2.gz IGBJAZKTHSMCRA-SANMLTNESA-N 1 0 498.649 2.050 50 0 JEAARO COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)NCC[NH+](C)C)c1 ZINC000003670435 194358380 /nfs/dbraw/zinc/35/83/80/194358380.db2.gz XXHBUMJONPUMSO-HXUWFJFHSA-N 1 0 463.332 2.333 50 0 JEAARO O=C(NCC[NH+]1CCCC1)c1cc(-c2ccncc2)nc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000003959402 194367750 /nfs/dbraw/zinc/36/77/50/194367750.db2.gz QFIZWRKVPLTCIW-UHFFFAOYSA-N 1 0 495.605 2.143 50 0 JEAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004167069 194382577 /nfs/dbraw/zinc/38/25/77/194382577.db2.gz KJDYUNZWUHTWMX-VWNXMTODSA-N 1 0 485.606 2.229 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NCCC[N@@H+]4CCc5ccccc5C4)C3)sc2n1 ZINC000004110440 194378999 /nfs/dbraw/zinc/37/89/99/194378999.db2.gz SOAMLPOMGYDZDT-HXUWFJFHSA-N 1 0 466.611 2.240 50 0 JEAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004110810 194379356 /nfs/dbraw/zinc/37/93/56/194379356.db2.gz CVZVXEIKYKIHIG-OALUTQOASA-N 1 0 488.654 2.421 50 0 JEAARO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009860382 195000832 /nfs/dbraw/zinc/00/08/32/195000832.db2.gz FNSUMAKNBWNIDW-VQTJNVASSA-N 1 0 462.641 2.457 50 0 JEAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009909987 195020927 /nfs/dbraw/zinc/02/09/27/195020927.db2.gz XVJIUHJRAFXGJA-KRWDZBQOSA-N 1 0 455.544 2.101 50 0 JEAARO Cc1ccc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000012612604 195054425 /nfs/dbraw/zinc/05/44/25/195054425.db2.gz JDLFMDMMCZTKCY-OAQYLSRUSA-N 1 0 459.616 2.474 50 0 JEAARO CCn1cc(C(=O)N[C@H](C(=O)NC[C@@H]2CCC[N@@H+]2CC)C(C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000012891783 195173204 /nfs/dbraw/zinc/17/32/04/195173204.db2.gz BOWHEKQBQVVVER-AOMKIAJQSA-N 1 0 470.570 2.105 50 0 biogenic JEAARO CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000012891634 195173387 /nfs/dbraw/zinc/17/33/87/195173387.db2.gz XLTBXLQAKGJNBH-DGGJZMOXSA-N 1 0 484.597 2.495 50 0 biogenic JEAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020649655 195195676 /nfs/dbraw/zinc/19/56/76/195195676.db2.gz SWFARLVAVGTGDX-GOTSBHOMSA-N 1 0 480.565 2.315 50 0 JEAARO Cc1ccc(C)c(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCC[NH+](C)C)c(O)c3c2)c1 ZINC000020677718 195202681 /nfs/dbraw/zinc/20/26/81/195202681.db2.gz MGKQOZUJQGYTNY-UHFFFAOYSA-N 1 0 456.568 2.261 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)CC1 ZINC000020686417 195205316 /nfs/dbraw/zinc/20/53/16/195205316.db2.gz VFYOSUISFRYLRZ-UHFFFAOYSA-N 1 0 460.600 2.164 50 0 JEAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000020758439 195216845 /nfs/dbraw/zinc/21/68/45/195216845.db2.gz KNXFSFGRVXVEOJ-ROIIBWEZSA-N 1 0 480.952 2.396 50 0 biogenic JEAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCCN3CC[NH+](C)CC3)CC2)c2ccccc2O1 ZINC000020902393 195241748 /nfs/dbraw/zinc/24/17/48/195241748.db2.gz ONSCBFQSZUHYOC-NRFANRHFSA-N 1 0 457.619 2.250 50 0 JEAARO Cc1nc2nc(CN)nn2c(C)c1CCC(=O)NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000020866978 195234802 /nfs/dbraw/zinc/23/48/02/195234802.db2.gz CLQUERFNCOVORN-UHFFFAOYSA-N 1 0 453.566 2.300 50 0 JEAARO CC[C@H](C(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943654 195256330 /nfs/dbraw/zinc/25/63/30/195256330.db2.gz RIDSHBGOGRRKHT-OAQYLSRUSA-N 1 0 456.566 2.174 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCCCCC1 ZINC000021023159 195268403 /nfs/dbraw/zinc/26/84/03/195268403.db2.gz SJJYPHVRWYZBNW-HSZRJFAPSA-N 1 0 476.643 2.131 50 0 JEAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1ccc(CN2CC(=O)N3CCC[C@@H]3C2=O)cc1 ZINC000021527232 195305756 /nfs/dbraw/zinc/30/57/56/195305756.db2.gz PAQADWOOGDWQPV-RUZDIDTESA-N 1 0 495.668 2.090 50 0 JEAARO COc1ccc([C@@H](CC(=O)NCCN2CC[NH+](C)CC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530570 195308829 /nfs/dbraw/zinc/30/88/29/195308829.db2.gz GMDIOZIAHHUXLA-JOCHJYFZSA-N 1 0 466.582 2.155 50 0 JEAARO O=C(CCN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000021534445 195310794 /nfs/dbraw/zinc/31/07/94/195310794.db2.gz QPUOYCCVVAVEHO-UHFFFAOYSA-N 1 0 466.401 2.462 50 0 JEAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@H]3CC[N@@H+](C(C)C)C3)c12 ZINC000058087311 195364273 /nfs/dbraw/zinc/36/42/73/195364273.db2.gz DWIIQIIIUCOEFY-SJLPKXTDSA-N 1 0 459.616 2.437 50 0 JEAARO CCN1CC[NH+](CCCCNC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000058175425 195371767 /nfs/dbraw/zinc/37/17/67/195371767.db2.gz KOGLVHBXVSRTIN-UHFFFAOYSA-N 1 0 486.082 2.210 50 0 JEAARO COc1cccc(NC(=O)COc2ccc(C(=O)NCCC[N@@H+]3CCC[C@H]3C(=O)N(C)C)cc2)c1 ZINC000058307615 195376958 /nfs/dbraw/zinc/37/69/58/195376958.db2.gz UXOKERSWGJKWSZ-QHCPKHFHSA-N 1 0 482.581 2.385 50 0 JEAARO COc1ccc(CN2C(=O)N[C@@H](CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000096232330 130001065 /nfs/dbraw/zinc/00/10/65/130001065.db2.gz PSMFHZTWASLHMK-QFIPXVFZSA-N 1 0 450.539 2.287 50 0 JEAARO CC(C)CCNC(=O)[C@@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCC[NH+]1CCCCC1 ZINC000021870391 519659733 /nfs/dbraw/zinc/65/97/33/519659733.db2.gz HCEDTPIEBJDXJP-RUZDIDTESA-N 1 0 492.686 2.317 50 0 JEAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2O ZINC000012296191 519758228 /nfs/dbraw/zinc/75/82/28/519758228.db2.gz GZVMKFUJYSPWJA-JYPUNNSXSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2Cl)CC1 ZINC000033131263 519857863 /nfs/dbraw/zinc/85/78/63/519857863.db2.gz JDIQLNDVSOQWFS-UHFFFAOYSA-N 1 0 457.040 2.272 50 0 JEAARO CC[NH+](CC)CCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000033310044 520619400 /nfs/dbraw/zinc/61/94/00/520619400.db2.gz KBSTWRGPHSFLLD-UHFFFAOYSA-N 1 0 497.065 2.046 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3ccccc3F)cc21 ZINC000037513043 520669775 /nfs/dbraw/zinc/66/97/75/520669775.db2.gz UGXBQVBCFATMDW-UHFFFAOYSA-N 1 0 457.502 2.271 50 0 JEAARO CC[NH+](CC)CCNC(=O)Cn1nc(C)c2nn(-c3cccc(F)c3)c(-n3cccc3)c2c1=O ZINC000033058114 520670557 /nfs/dbraw/zinc/67/05/57/520670557.db2.gz NPAHOVWMTLZKKB-UHFFFAOYSA-N 1 0 465.533 2.278 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)C1 ZINC000033263493 520681383 /nfs/dbraw/zinc/68/13/83/520681383.db2.gz KOEHEQHBBCBYSS-INIZCTEOSA-N 1 0 488.614 2.109 50 0 JEAARO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCC2CC[NH+](Cc3cccc(C)c3)CC2)CC1 ZINC000020379226 520961084 /nfs/dbraw/zinc/96/10/84/520961084.db2.gz OYEUNDSZJSZTCY-UHFFFAOYSA-N 1 0 454.571 2.194 50 0 aggregator JEAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033605 521412491 /nfs/dbraw/zinc/41/24/91/521412491.db2.gz UECYKWYGEJQJGP-UHFFFAOYSA-N 1 0 485.654 2.237 50 0 JEAARO CCN1C(=O)c2cc(C(=O)N3CCC([NH+]4CCCCC4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877608 521535901 /nfs/dbraw/zinc/53/59/01/521535901.db2.gz GZKLGDUWZZCRFG-AREMUKBSSA-N 1 0 484.645 2.267 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(c3nnc(-n4c(C)ccc4C)s3)CC2)CC1 ZINC000020414948 521679765 /nfs/dbraw/zinc/67/97/65/521679765.db2.gz FZHMWHSXMXLLHR-UHFFFAOYSA-N 1 0 459.664 2.306 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc(-c4ccc(OC)cc4)no3)CC2)CC1 ZINC000020488477 521679948 /nfs/dbraw/zinc/67/99/48/521679948.db2.gz UEMVCLZSZYPVCW-UHFFFAOYSA-N 1 0 456.591 2.105 50 0 JEAARO C[NH+](C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)Cc3cscn3)CC2)C1=O ZINC000014989850 521759388 /nfs/dbraw/zinc/75/93/88/521759388.db2.gz VQOQSUIQCXNIDI-XMMPIXPASA-N 1 0 487.601 2.158 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)[C@H]1CCCCC[N@@H+]1C)CC2 ZINC000012218757 522018684 /nfs/dbraw/zinc/01/86/84/522018684.db2.gz QGHWRKMXVBVIQX-OAQYLSRUSA-N 1 0 484.572 2.185 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@@H](c2ccncc2)N2CCOCC2)cc1 ZINC000014995554 522030870 /nfs/dbraw/zinc/03/08/70/522030870.db2.gz QMRLGQDSGUAZBI-ZEQRLZLVSA-N 1 0 466.582 2.412 50 0 JEAARO COCCCN1C(=O)N(Cc2ccc(OC)cc2)C(=O)C12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000014732588 523288720 /nfs/dbraw/zinc/28/87/20/523288720.db2.gz LJKURCWMCGLHLR-UHFFFAOYSA-N 1 0 455.559 2.264 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccsc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012244550 523317888 /nfs/dbraw/zinc/31/78/88/523317888.db2.gz SMNYUEFKRYVABA-JOCHJYFZSA-N 1 0 470.639 2.224 50 0 JEAARO COc1ccc(C(=O)NCCC[N@@H+]2CCN(C)C[C@@H]2c2ccccc2)cc1S(=O)(=O)NC1CC1 ZINC000033135595 523695010 /nfs/dbraw/zinc/69/50/10/523695010.db2.gz ODYXHAYRUVGZMF-JOCHJYFZSA-N 1 0 486.638 2.245 50 0 JEAARO CC[C@H](C(=O)NCCCN1CC[NH+](CC)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971063 523773284 /nfs/dbraw/zinc/77/32/84/523773284.db2.gz SZXSDLUIXKMMEB-JOCHJYFZSA-N 1 0 479.629 2.294 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2ccc(C[S@](=O)c3ccc(Br)cc3)o2)CC1 ZINC000020514807 523903836 /nfs/dbraw/zinc/90/38/36/523903836.db2.gz WINRYLHMJZJYHB-HHHXNRCGSA-N 1 0 454.390 2.327 50 0 JEAARO C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022798251 523917554 /nfs/dbraw/zinc/91/75/54/523917554.db2.gz NKHIDBDXDRXYCY-SFHVURJKSA-N 1 0 482.400 2.445 50 0 JEAARO C[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc(Br)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022798256 523921015 /nfs/dbraw/zinc/92/10/15/523921015.db2.gz NKHIDBDXDRXYCY-GOSISDBHSA-N 1 0 482.400 2.445 50 0 JEAARO COc1ccccc1N1CC[NH+](CCCNC(=O)Cn2ncc3c4ccccc4[nH]c3c2=O)CC1 ZINC000008591312 524554181 /nfs/dbraw/zinc/55/41/81/524554181.db2.gz JZZVYRXBZDIKSA-UHFFFAOYSA-N 1 0 474.565 2.215 50 0 JEAARO C[C@@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CC[NH+](C)CC1 ZINC000041155049 524718843 /nfs/dbraw/zinc/71/88/43/524718843.db2.gz UEJJUHNHGYGCNC-AWEZNQCLSA-N 1 0 470.389 2.241 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH+]1 ZINC000064977956 525078402 /nfs/dbraw/zinc/07/84/02/525078402.db2.gz LJCHGEQHKQKVIW-UHFFFAOYSA-N 1 0 466.611 2.201 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCC3)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033257 525078841 /nfs/dbraw/zinc/07/88/41/525078841.db2.gz GUOGQXUYCDEWDM-UHFFFAOYSA-N 1 0 474.583 2.150 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1Cl ZINC000033121321 525605699 /nfs/dbraw/zinc/60/56/99/525605699.db2.gz JHLBAPNUEACLJT-UHFFFAOYSA-N 1 0 479.002 2.331 50 0 JEAARO Cc1c(C(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)sc2nc3n(c(=O)c12)CCC3 ZINC000020489169 525611999 /nfs/dbraw/zinc/61/19/99/525611999.db2.gz GFRRQYOVNXSKJX-UHFFFAOYSA-N 1 0 451.596 2.260 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)c3ncn(C)c(=O)c32)cc1 ZINC000064998385 525924539 /nfs/dbraw/zinc/92/45/39/525924539.db2.gz TWYGLJJNRMJMNI-UHFFFAOYSA-N 1 0 485.592 2.370 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)c(=O)n(C)c2=O)cc1 ZINC000064966791 525924655 /nfs/dbraw/zinc/92/46/55/525924655.db2.gz YZRSQBSFCCOIEV-UHFFFAOYSA-N 1 0 475.593 2.314 50 0 JEAARO C[C@H]1CCCCN1CCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Cl)s1 ZINC000045945271 526248882 /nfs/dbraw/zinc/24/88/82/526248882.db2.gz LTOXGUJVKQXPHM-INIZCTEOSA-N 1 0 463.069 2.089 50 0 JEAARO O=C(c1cc(NS(=O)(=O)c2ccc(F)c(Cl)c2)ccc1N1CC[NH2+]CC1)N1CCOCC1 ZINC000033121272 526626059 /nfs/dbraw/zinc/62/60/59/526626059.db2.gz DQEQEPKIEJXOBA-UHFFFAOYSA-N 1 0 482.965 2.162 50 0 JEAARO Cn1c(=O)c(C(=O)NCC2CC[NH+](Cc3cccc(F)c3)CC2)nn(-c2ccc(Cl)cc2)c1=O ZINC000064966892 527022690 /nfs/dbraw/zinc/02/26/90/527022690.db2.gz SXPXTQMVTCEJQE-UHFFFAOYSA-N 1 0 485.947 2.366 50 0 JEAARO CC[NH+](CC)CCCNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000004792717 554480062 /nfs/dbraw/zinc/48/00/62/554480062.db2.gz BSHKUUHWZUYJLN-UHFFFAOYSA-N 1 0 468.554 2.217 50 0 JEAARO COc1ccc(CCC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000008791966 554685128 /nfs/dbraw/zinc/68/51/28/554685128.db2.gz UYUJVLBBXHOOLC-NRFANRHFSA-N 1 0 485.654 2.252 50 0 biogenic JEAARO CCOC(=O)NC(=O)C(=CNNc1[nH+]cc(C(F)(F)F)cc1Cl)C(=O)NC(=O)OCC ZINC000008856992 554753253 /nfs/dbraw/zinc/75/32/53/554753253.db2.gz WUPJPGAAHPZSHY-UHFFFAOYSA-N 1 0 467.788 2.100 50 0 JEAARO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000008920103 554816878 /nfs/dbraw/zinc/81/68/78/554816878.db2.gz YQDIUMFHOFWBIO-INIZCTEOSA-N 1 0 456.568 2.402 50 0 JEAARO Cc1c(C)n(-c2cccc(OCC[NH+]3CCCCC3)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12 ZINC000008992832 554853291 /nfs/dbraw/zinc/85/32/91/554853291.db2.gz VSOWDWWSQMABFY-UHFFFAOYSA-N 1 0 450.543 2.157 50 0 JEAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1 ZINC000009109017 554897492 /nfs/dbraw/zinc/89/74/92/554897492.db2.gz LPRHDKVWFZMSMR-QMMLZNLJSA-N 1 0 462.660 2.324 50 0 biogenic JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCC([NH+]5CCCCC5)CC4)ncn3n2)cc1 ZINC000009287203 555060882 /nfs/dbraw/zinc/06/08/82/555060882.db2.gz FUKGSVBKBYGFDZ-UHFFFAOYSA-N 1 0 450.543 2.044 50 0 JEAARO CC1(C)CC(NC(=O)CCNC(=O)N2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)CC(C)(C)[NH2+]1 ZINC000009481079 555261040 /nfs/dbraw/zinc/26/10/40/555261040.db2.gz UTASJOYFVSNYNS-UHFFFAOYSA-N 1 0 482.629 2.451 50 0 JEAARO COc1ccc(N2C[C@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)cc1 ZINC000009518965 555315186 /nfs/dbraw/zinc/31/51/86/555315186.db2.gz XRDHGYUTNOVNLF-KRWDZBQOSA-N 1 0 452.559 2.179 50 0 JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3C)CC2)cc1 ZINC000009714191 555442377 /nfs/dbraw/zinc/44/23/77/555442377.db2.gz MNHATTGDPCPYRR-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO CCOC(=O)c1sc(NC(=O)CSc2nc(=O)n(CC[NH+](C)C)c3c2CCCC3)nc1C ZINC000009747470 555479226 /nfs/dbraw/zinc/47/92/26/555479226.db2.gz MYRVYMJXSFHQJD-UHFFFAOYSA-N 1 0 479.628 2.356 50 0 JEAARO COCCC[N@H+](CCNC(=O)[C@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1ccco1 ZINC000009747632 555479507 /nfs/dbraw/zinc/47/95/07/555479507.db2.gz HTSDHWGXCGEWIB-SFHVURJKSA-N 1 0 490.630 2.129 50 0 JEAARO CCN1CCN(C(=O)CCC(=O)Nc2ccc3nc(N4CC[NH+](C)CC4)cc(C)c3c2)CC1 ZINC000020136221 555660375 /nfs/dbraw/zinc/66/03/75/555660375.db2.gz UCETUQYXMNHDLO-UHFFFAOYSA-N 1 0 452.603 2.178 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1ccco1)[NH+]1CCCC1)n2C ZINC000014047944 555674595 /nfs/dbraw/zinc/67/45/95/555674595.db2.gz WHVANWODEFXIIS-FQEVSTJZSA-N 1 0 473.599 2.303 50 0 JEAARO Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)CCc3c(C)nc4c(c3C)c(=O)n(C)c(=O)n4C)C2)cc1 ZINC000020284094 555753437 /nfs/dbraw/zinc/75/34/37/555753437.db2.gz RZVUSHQSOAWYOC-NRFANRHFSA-N 1 0 477.609 2.128 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000020354947 555782467 /nfs/dbraw/zinc/78/24/67/555782467.db2.gz WDJTUVYCBIZIAN-UHFFFAOYSA-N 1 0 478.984 2.443 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+][C@]32c3ccccc3NC2=O)cc1OC ZINC000020548295 555806707 /nfs/dbraw/zinc/80/67/07/555806707.db2.gz PMUBMKVTKCAKNX-BTKWVRSESA-N 1 0 463.534 2.323 50 0 JEAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1cccc(OCCO)c1)CC2 ZINC000014531510 555818679 /nfs/dbraw/zinc/81/86/79/555818679.db2.gz JXKKRVPKBJIAQL-UHFFFAOYSA-N 1 0 496.608 2.331 50 0 JEAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)NCCCN3CC[NH+](C)CC3)C1)nnc2C ZINC000020564940 555819513 /nfs/dbraw/zinc/81/95/13/555819513.db2.gz MUPMJGRTBQHRKK-QFIPXVFZSA-N 1 0 490.656 2.402 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)[C@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)CC1 ZINC000020564945 555819531 /nfs/dbraw/zinc/81/95/31/555819531.db2.gz WJCBWNLBZYKAIT-QFIPXVFZSA-N 1 0 490.656 2.402 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020572195 555823607 /nfs/dbraw/zinc/82/36/07/555823607.db2.gz QSDIRSLUNYOLSF-CBBYRDHQSA-N 1 0 494.411 2.102 50 0 JEAARO CCOc1ccccc1N1CC[NH+]([C@@H]2CCc3c(c(C(=O)N4CCOCC4)nn3CC)C2)CC1 ZINC000014537502 555827088 /nfs/dbraw/zinc/82/70/88/555827088.db2.gz PGQPITOUDPZVDE-HXUWFJFHSA-N 1 0 467.614 2.454 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CCn2cnc3onc(-c4ccc(F)cc4)c3c2=O)CC1 ZINC000020574685 555829460 /nfs/dbraw/zinc/82/94/60/555829460.db2.gz GWNFVFGPLHYOIJ-UHFFFAOYSA-N 1 0 470.549 2.115 50 0 JEAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(OC)c2OC)CC3)o1 ZINC000011841020 555833856 /nfs/dbraw/zinc/83/38/56/555833856.db2.gz CPBXOMPNEVNHOM-UHFFFAOYSA-N 1 0 455.515 2.023 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@H](c2cccnc2)N2CCOCC2)cc1 ZINC000011882047 555850613 /nfs/dbraw/zinc/85/06/13/555850613.db2.gz DQZCDSMVZGYSFA-DNQXCXABSA-N 1 0 466.582 2.412 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2cccc(F)c2)C1=O ZINC000012037199 555890447 /nfs/dbraw/zinc/89/04/47/555890447.db2.gz PAUCSNABYUEHEJ-HHHXNRCGSA-N 1 0 480.584 2.119 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccc3)C(=O)C2)(c2ccccc2Cl)C1=O ZINC000012054441 555897789 /nfs/dbraw/zinc/89/77/89/555897789.db2.gz VTUZYSCZSVZFCB-AREMUKBSSA-N 1 0 496.995 2.164 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+]CCOc3cccnc3)CC2)cc1 ZINC000012099836 555907155 /nfs/dbraw/zinc/90/71/55/555907155.db2.gz QVYPDXAEHGAERF-DEOSSOPVSA-N 1 0 466.582 2.426 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)CC1 ZINC000015680919 555949946 /nfs/dbraw/zinc/94/99/46/555949946.db2.gz XLWVDZNHLPRSAO-QHCPKHFHSA-N 1 0 462.660 2.240 50 0 JEAARO Cc1cc2n(n1)CCC(=O)N2[C@H](C)C(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000015728593 555968598 /nfs/dbraw/zinc/96/85/98/555968598.db2.gz MGHVIMIGXIREFI-GOSISDBHSA-N 1 0 458.994 2.299 50 0 JEAARO COc1ccc(CN2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1F ZINC000022935374 555988229 /nfs/dbraw/zinc/98/82/29/555988229.db2.gz ZRLHJLQZKWYTKB-UHFFFAOYSA-N 1 0 462.610 2.103 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCN(C)CC4)CCCCC3)CC2)cc1 ZINC000022936586 555989426 /nfs/dbraw/zinc/98/94/26/555989426.db2.gz VKNLJJOCKJNZQZ-UHFFFAOYSA-N 1 0 492.686 2.162 50 0 JEAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000015786770 556006397 /nfs/dbraw/zinc/00/63/97/556006397.db2.gz RVYAADHUTMSSAD-UHFFFAOYSA-N 1 0 475.615 2.114 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(C)cc2)c1 ZINC000015862666 556035871 /nfs/dbraw/zinc/03/58/71/556035871.db2.gz PHJYQRSWSQYJJU-UHFFFAOYSA-N 1 0 461.584 2.025 50 0 JEAARO CC[NH+]1CCN(c2ccccc2NC(=O)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000012553809 556037545 /nfs/dbraw/zinc/03/75/45/556037545.db2.gz WGYHKVDHPXVSKY-UHFFFAOYSA-N 1 0 475.615 2.473 50 0 JEAARO Cc1cccc(CN(CC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(Br)cc2)c1 ZINC000015864297 556038961 /nfs/dbraw/zinc/03/89/61/556038961.db2.gz UMTZXGGFPKWULE-UHFFFAOYSA-N 1 0 466.401 2.380 50 0 JEAARO CCOc1cc(C[N@H+]2CCc3nnc([C@H](C)NC(=O)C4CCOCC4)n3CC2)ccc1OC ZINC000023337655 556047086 /nfs/dbraw/zinc/04/70/86/556047086.db2.gz CDOJEKIELDKUCD-KRWDZBQOSA-N 1 0 457.575 2.348 50 0 JEAARO CCOc1cc(C[N@H+]2CCc3nnc([C@@H](C)NC(=O)C4CCOCC4)n3CC2)ccc1OC ZINC000023337653 556047331 /nfs/dbraw/zinc/04/73/31/556047331.db2.gz CDOJEKIELDKUCD-QGZVFWFLSA-N 1 0 457.575 2.348 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)[C@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1 ZINC000015869729 556049067 /nfs/dbraw/zinc/04/90/67/556049067.db2.gz UOBVRDOOPNVAEG-KRWDZBQOSA-N 1 0 458.632 2.238 50 0 JEAARO COc1ccc(-c2cnc3ncnn3c2N2CCN(C[C@@H]3CCC[N@H+](C)C3)CC2)cc1OC ZINC000023434144 556057360 /nfs/dbraw/zinc/05/73/60/556057360.db2.gz WIJPHDCDWSUZJT-GOSISDBHSA-N 1 0 451.575 2.272 50 0 JEAARO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 ZINC000012567452 556066581 /nfs/dbraw/zinc/06/65/81/556066581.db2.gz YCNZWFTUJSFQFH-KRWDZBQOSA-N 1 0 477.558 2.171 50 0 JEAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000015956670 556088712 /nfs/dbraw/zinc/08/87/12/556088712.db2.gz HUNPJPIHFBDLNE-NRGSMNHXSA-N 1 0 480.952 2.143 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2C ZINC000015969954 556096000 /nfs/dbraw/zinc/09/60/00/556096000.db2.gz XNWKQKJBUVKJBT-YHZQYDDPSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000015970443 556096280 /nfs/dbraw/zinc/09/62/80/556096280.db2.gz PJFNFMLIJCUIDD-CQAGSAPUSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016009837 556108689 /nfs/dbraw/zinc/10/86/89/556108689.db2.gz CGJBTXKHANZNPI-SAQZZPNQSA-N 1 0 487.343 2.492 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016022204 556114755 /nfs/dbraw/zinc/11/47/55/556114755.db2.gz OFYXTSIHTCXXLE-FDGPYGQJSA-N 1 0 453.926 2.340 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000016024946 556115767 /nfs/dbraw/zinc/11/57/67/556115767.db2.gz ZXWNEDKHSDGJBB-CHCBJHGBSA-N 1 0 469.925 2.340 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000017012269 556202410 /nfs/dbraw/zinc/20/24/10/556202410.db2.gz NKEOXTLGZIJBRT-UHFFFAOYSA-N 1 0 459.392 2.262 50 0 JEAARO Cc1cc(N(C)C)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)[nH+]1 ZINC000017012485 556202470 /nfs/dbraw/zinc/20/24/70/556202470.db2.gz BTEKHJVVQIQQCA-UHFFFAOYSA-N 1 0 451.312 2.418 50 0 JEAARO CCOc1ccc(C(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)cc1OCC ZINC000017315434 556257439 /nfs/dbraw/zinc/25/74/39/556257439.db2.gz LNPPHFGDXFBBOO-UHFFFAOYSA-N 1 0 455.559 2.381 50 0 JEAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@H](N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2=O)cc1 ZINC000018250516 556316312 /nfs/dbraw/zinc/31/63/12/556316312.db2.gz BIHITLHVKDBYBP-NRFANRHFSA-N 1 0 484.597 2.081 50 0 JEAARO Cc1c(Nc2ccc(C[NH2+]C[C@H](O)CN3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113297 556317636 /nfs/dbraw/zinc/31/76/36/556317636.db2.gz RMFNDDQVLPKRSM-QHCPKHFHSA-N 1 0 451.571 2.011 50 0 JEAARO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013131405 556357491 /nfs/dbraw/zinc/35/74/91/556357491.db2.gz UGEUWYUAAOMANG-UHFFFAOYSA-N 1 0 471.623 2.421 50 0 JEAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000031814360 556407062 /nfs/dbraw/zinc/40/70/62/556407062.db2.gz MVASTYPHJYFOQM-AREMUKBSSA-N 1 0 493.608 2.168 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 ZINC000032863579 556515163 /nfs/dbraw/zinc/51/51/63/556515163.db2.gz YBQLPPSLICBUKH-MRXNPFEDSA-N 1 0 493.457 2.366 50 0 JEAARO C[NH+]1CCN(Cc2ccccc2CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 ZINC000032915607 556539360 /nfs/dbraw/zinc/53/93/60/556539360.db2.gz JAOZODLPHLGMKW-JOCHJYFZSA-N 1 0 488.629 2.290 50 0 JEAARO CCCC[N@H+](C)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000008604153 562946256 /nfs/dbraw/zinc/94/62/56/562946256.db2.gz SCTVXHFKTLXULB-UHFFFAOYSA-N 1 0 494.658 2.071 50 0 JEAARO Cn1cc(C(=O)NCC[N@H+](C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000008680476 562950925 /nfs/dbraw/zinc/95/09/25/562950925.db2.gz GXKWPDLBBHQOCO-UHFFFAOYSA-N 1 0 496.633 2.227 50 0 JEAARO COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000057414458 569599821 /nfs/dbraw/zinc/59/98/21/569599821.db2.gz RPDVXMGCQYQBJN-HSZRJFAPSA-N 1 0 472.586 2.435 50 0 JEAARO Cc1cccc(N2CC[NH+](CCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)CC2)c1 ZINC000059876456 569608118 /nfs/dbraw/zinc/60/81/18/569608118.db2.gz WUZSFVQKNUCVNB-FUDKSRODSA-N 1 0 459.660 2.349 50 0 JEAARO Cc1ccc(NC(=O)C[NH2+][C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000062736073 569614897 /nfs/dbraw/zinc/61/48/97/569614897.db2.gz CJEBNHAPYWENCW-QGZVFWFLSA-N 1 0 494.639 2.106 50 0 JEAARO Cc1ccc(NC(=O)C[NH2+][C@@H](C)c2ccc(S(N)(=O)=O)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000062736071 569614973 /nfs/dbraw/zinc/61/49/73/569614973.db2.gz CJEBNHAPYWENCW-KRWDZBQOSA-N 1 0 494.639 2.106 50 0 JEAARO Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)NC4CC[NH+](Cc5ccccc5)CC4)cc32)no1 ZINC000064450610 569617234 /nfs/dbraw/zinc/61/72/34/569617234.db2.gz OPCAVKGYPPOHOM-UHFFFAOYSA-N 1 0 497.577 2.247 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2cccc(Cn3c(=O)c4cccn4c4cccnc43)c2)CC1 ZINC000033018521 569618346 /nfs/dbraw/zinc/61/83/46/569618346.db2.gz RFOICHILDUIIEW-UHFFFAOYSA-N 1 0 458.566 2.065 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)Nc3ccccc3)nn2C)C1 ZINC000064565642 569619179 /nfs/dbraw/zinc/61/91/79/569619179.db2.gz NAEXOLWBAMDJDQ-LJQANCHMSA-N 1 0 480.613 2.328 50 0 JEAARO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](CC(C)(C)O)CC3)n2)CC1 ZINC000034677904 569642321 /nfs/dbraw/zinc/64/23/21/569642321.db2.gz LCOYJFQRWNVXMR-UHFFFAOYSA-N 1 0 455.603 2.088 50 0 JEAARO CC(C)n1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCCC4)CC3)cc2sc1=O ZINC000065022269 569648893 /nfs/dbraw/zinc/64/88/93/569648893.db2.gz MXMWBDJQLHZXJN-UHFFFAOYSA-N 1 0 480.656 2.257 50 0 JEAARO O=C(NCc1ccccc1)c1cc(NS(=O)(=O)c2ccc(F)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025106 569650358 /nfs/dbraw/zinc/65/03/58/569650358.db2.gz PTFLFGOFDFCWIO-UHFFFAOYSA-N 1 0 469.542 2.361 50 0 JEAARO CCn1c2c(ccn2CC(=O)NCCC[NH+]2CCC(Cc3ccccc3)CC2)c(=O)n(CC)c1=O ZINC000065030871 569652099 /nfs/dbraw/zinc/65/20/99/569652099.db2.gz FPTCMPJNCGNSBB-UHFFFAOYSA-N 1 0 479.625 2.466 50 0 JEAARO O=S(=O)(c1ccc(Cl)s1)N1CCC2(CC1)NCC[NH+]=C2NCc1ccc2c(c1)OCO2 ZINC000065074778 569657402 /nfs/dbraw/zinc/65/74/02/569657402.db2.gz NMKLRZOTDSKIQK-UHFFFAOYSA-N 1 0 483.015 2.445 50 0 biogenic JEAARO Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCCC[NH+]4CCN(c5ccccc5)CC4)n3)c2c1 ZINC000065111773 569664620 /nfs/dbraw/zinc/66/46/20/569664620.db2.gz WLZBREYECCWDDC-UHFFFAOYSA-N 1 0 476.537 2.276 50 0 JEAARO O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CC(=O)N(C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000034918942 569671997 /nfs/dbraw/zinc/67/19/97/569671997.db2.gz JMYPOIFFBCSJLG-OAQYLSRUSA-N 1 0 464.566 2.077 50 0 JEAARO Cc1nc2ccc(S(=O)(=O)N3CCN(c4cc(C)[nH+]c(N5CCOCC5)n4)CC3)cc2s1 ZINC000065361994 569675305 /nfs/dbraw/zinc/67/53/05/569675305.db2.gz IRRIMXLVICBBBU-UHFFFAOYSA-N 1 0 474.612 2.051 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCC[NH+]3CCCCCC3)C1)O[C@H](C)C(=O)N2 ZINC000035379216 569686576 /nfs/dbraw/zinc/68/65/76/569686576.db2.gz HTJIQMSHZMBSGQ-MOPGFXCFSA-N 1 0 492.642 2.107 50 0 JEAARO Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1 ZINC000068832112 569692375 /nfs/dbraw/zinc/69/23/75/569692375.db2.gz GAFIQWCSINDZFC-LJQANCHMSA-N 1 0 487.626 2.149 50 0 JEAARO COc1cc2[nH]c3c(ncn(CC(=O)N4CCC([NH+]5CCCCC5)CC4)c3=O)c2cc1OC ZINC000035423711 569693037 /nfs/dbraw/zinc/69/30/37/569693037.db2.gz GOLVKLYKOUMVCE-UHFFFAOYSA-N 1 0 453.543 2.372 50 0 JEAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1 ZINC000069636365 569693480 /nfs/dbraw/zinc/69/34/80/569693480.db2.gz DXYYODUVWMWBBJ-BGYRXZFFSA-N 1 0 498.649 2.215 50 0 JEAARO O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc21)N1CCCC1 ZINC000035426579 569693884 /nfs/dbraw/zinc/69/38/84/569693884.db2.gz NVHYQVQHHVQOMW-UHFFFAOYSA-N 1 0 492.667 2.324 50 0 JEAARO CC[NH+]1CCN(Cc2ccc(NC(=O)CNC(=O)[C@@H]3c4ccccc4C(=O)N3C3CC3)cc2)CC1 ZINC000069947069 569694155 /nfs/dbraw/zinc/69/41/55/569694155.db2.gz WCZAMZMAPVXCGL-VWLOTQADSA-N 1 0 475.593 2.238 50 0 JEAARO O=C(CN1CCN([C@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl ZINC000084519424 569709217 /nfs/dbraw/zinc/70/92/17/569709217.db2.gz PNZZWHUGQJVLOH-QHCPKHFHSA-N 1 0 456.974 2.496 50 0 JEAARO CCCCC(=O)N1CCN(c2nc(C[N@H+](C)CCc3ccc(OC)c(OC)c3)cc(=O)[nH]2)CC1 ZINC000035926307 569729646 /nfs/dbraw/zinc/72/96/46/569729646.db2.gz KEQTUMREYPEBGF-UHFFFAOYSA-N 1 0 471.602 2.300 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000100778103 569769693 /nfs/dbraw/zinc/76/96/93/569769693.db2.gz VKYRPVHFSWQZTP-UGCAPWQASA-N 1 0 478.936 2.431 50 0 biogenic JEAARO CCOc1ccc(-n2c(=O)c3ccc(Cl)cc3n(CC(=O)NCC[NH+]3CCCC3)c2=O)cc1 ZINC000037399664 569787838 /nfs/dbraw/zinc/78/78/38/569787838.db2.gz OBQHSWYDNUKVMO-UHFFFAOYSA-N 1 0 470.957 2.417 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21 ZINC000037513152 569792574 /nfs/dbraw/zinc/79/25/74/569792574.db2.gz QVXMAAIHGAIRDY-UHFFFAOYSA-N 1 0 457.502 2.271 50 0 JEAARO CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC[C@H]4CCC[N@@H+]4CC)C3)c(C)cc2NC1=O ZINC000106304462 569853991 /nfs/dbraw/zinc/85/39/91/569853991.db2.gz ZMTVJUQFXIETFL-GGPKGHCWSA-N 1 0 492.642 2.106 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000106411525 569854195 /nfs/dbraw/zinc/85/41/95/569854195.db2.gz WBHGHYGJWCJULG-QYZOEREBSA-N 1 0 463.600 2.133 50 0 JEAARO CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615369 569854439 /nfs/dbraw/zinc/85/44/39/569854439.db2.gz HULNCYQQVATLIX-HRAATJIYSA-N 1 0 475.542 2.150 50 0 JEAARO CC(C)CCNC(=O)[C@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169678700 569869212 /nfs/dbraw/zinc/86/92/12/569869212.db2.gz NTEWPKZEVIJGTC-UNMCSNQZSA-N 1 0 496.574 2.389 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)C2CCN(c3nccn4nc5c(c34)CCCC5)CC2)CC1 ZINC000169760281 569872344 /nfs/dbraw/zinc/87/23/44/569872344.db2.gz CAZZNWUGCFETTI-UHFFFAOYSA-N 1 0 493.656 2.157 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCC(N)=O)[NH2+][C@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000230028101 570043735 /nfs/dbraw/zinc/04/37/35/570043735.db2.gz QUHJTUQGXNKLPX-AXBCGAQBSA-N 1 0 472.929 2.387 50 0 JEAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 ZINC000230138080 570045918 /nfs/dbraw/zinc/04/59/18/570045918.db2.gz LSSUJETVJNYDPK-AHWVRZQESA-N 1 0 482.600 2.146 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)C1 ZINC000245257861 570060812 /nfs/dbraw/zinc/06/08/12/570060812.db2.gz FDTOURZIXDDJIL-SJORKVTESA-N 1 0 465.645 2.330 50 0 JEAARO COc1ccc(CN2C(=O)N[C@H](CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000252536733 570083198 /nfs/dbraw/zinc/08/31/98/570083198.db2.gz JJOKBCSPXZBUFP-IPMKNSEASA-N 1 0 458.559 2.099 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCCC[C@@H]3c3nccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789226 570176788 /nfs/dbraw/zinc/17/67/88/570176788.db2.gz UPMIBJMBQSLILF-QFQXNSOFSA-N 1 0 481.597 2.131 50 0 JEAARO Cc1c(NS(=O)(=O)c2cc(C(=O)NCC[NH+](C)C)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000003218289 194241432 /nfs/dbraw/zinc/24/14/32/194241432.db2.gz UZDNYTYNEFVFSW-UHFFFAOYSA-N 1 0 492.001 2.230 50 0 JEAARO COc1ccc([C@H]2[C@H](C(=O)NCC[NH+](C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000003621636 194341971 /nfs/dbraw/zinc/34/19/71/194341971.db2.gz QYDHAYHXSOZENC-PKTZIBPZSA-N 1 0 471.554 2.309 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)CC1 ZINC000004035725 194371669 /nfs/dbraw/zinc/37/16/69/194371669.db2.gz VSQUCBZZMRXIQN-UHFFFAOYSA-N 1 0 474.627 2.175 50 0 JEAARO CC1CC[NH+](CCCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000009860515 195000883 /nfs/dbraw/zinc/00/08/83/195000883.db2.gz QAFBHKNPZCRVIF-WOJBJXKFSA-N 1 0 464.657 2.148 50 0 JEAARO COc1cc(C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc(OC)c1OC ZINC000020614265 195186324 /nfs/dbraw/zinc/18/63/24/195186324.db2.gz UYUCTNIQEKJOIR-GOSISDBHSA-N 1 0 457.527 2.160 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000020649652 195195570 /nfs/dbraw/zinc/19/55/70/195195570.db2.gz SWFARLVAVGTGDX-PKTZIBPZSA-N 1 0 480.565 2.315 50 0 JEAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CCN4C(=O)c5ccccc5C4=O)nc3c12 ZINC000020622730 195190366 /nfs/dbraw/zinc/19/03/66/195190366.db2.gz KUSIQVHUNLGPBA-UHFFFAOYSA-N 1 0 487.564 2.257 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)Cc3ccc(Cl)cc3)o2)CC1 ZINC000020684734 195204936 /nfs/dbraw/zinc/20/49/36/195204936.db2.gz XLKIVTRZZXXCRZ-UHFFFAOYSA-N 1 0 453.992 2.415 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000020756666 195215886 /nfs/dbraw/zinc/21/58/86/195215886.db2.gz LIBHLBXZGHODBP-IQXSCUCBSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000020756673 195216018 /nfs/dbraw/zinc/21/60/18/195216018.db2.gz LIBHLBXZGHODBP-NBCVKUGOSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO CC[NH+](CC)CCCNC(=O)c1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1C ZINC000020756389 195216034 /nfs/dbraw/zinc/21/60/34/195216034.db2.gz SUWZRQGSCWMUHQ-UHFFFAOYSA-N 1 0 461.632 2.487 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)NCc1nonc1C)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020785739 195225295 /nfs/dbraw/zinc/22/52/95/195225295.db2.gz BRCGTRLMXIEGKF-UHFFFAOYSA-N 1 0 465.554 2.462 50 0 JEAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCCCC1)N(C)C2=O ZINC000021530844 195309147 /nfs/dbraw/zinc/30/91/47/195309147.db2.gz HLAQTLSMFXEXCP-XMMPIXPASA-N 1 0 460.623 2.028 50 0 JEAARO COc1ccccc1CN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000021534180 195310528 /nfs/dbraw/zinc/31/05/28/195310528.db2.gz JPCXCNDKQXVOGQ-UHFFFAOYSA-N 1 0 482.002 2.370 50 0 JEAARO Cc1ccccc1C(=O)N1[C@@H](C(=O)NCC[NH+](C)C)COC12CCN(C(=O)c1cccs1)CC2 ZINC000096277632 130018320 /nfs/dbraw/zinc/01/83/20/130018320.db2.gz KXSRFMXHRJBWEK-HXUWFJFHSA-N 1 0 484.622 2.208 50 0 JEAARO CC(C)CCN1C(=O)N(CC(N)=O)C(=O)C12CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014749335 519652540 /nfs/dbraw/zinc/65/25/40/519652540.db2.gz FGDFZLGDMHCJRO-UHFFFAOYSA-N 1 0 464.950 2.199 50 0 JEAARO CC(C)CC[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014878920 519687951 /nfs/dbraw/zinc/68/79/51/519687951.db2.gz RPHBYQCDTWPSTG-SANMLTNESA-N 1 0 486.613 2.485 50 0 JEAARO CC(C)CC[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[NH+](C)C)C1=O ZINC000014878921 519695956 /nfs/dbraw/zinc/69/59/56/519695956.db2.gz RPHBYQCDTWPSTG-AREMUKBSSA-N 1 0 486.613 2.485 50 0 JEAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2O ZINC000012296190 519758259 /nfs/dbraw/zinc/75/82/59/519758259.db2.gz GZVMKFUJYSPWJA-YKMHPHNMSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033371 519838753 /nfs/dbraw/zinc/83/87/53/519838753.db2.gz VUBBIAYUCWAGBK-UHFFFAOYSA-N 1 0 485.654 2.408 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971288 519857880 /nfs/dbraw/zinc/85/78/80/519857880.db2.gz ATZQOEPBJDHMCY-NRFANRHFSA-N 1 0 479.629 2.294 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCCCC4)C3)ccc21 ZINC000033023508 520140012 /nfs/dbraw/zinc/14/00/12/520140012.db2.gz WSYJSXSBOMXEIA-LJQANCHMSA-N 1 0 476.647 2.405 50 0 JEAARO CC[NH+](CC)CCNC(=O)C1CCN(c2ccc3nnc(-c4ccc(OC)cc4)n3n2)CC1 ZINC000033260035 520668662 /nfs/dbraw/zinc/66/86/62/520668662.db2.gz MEHWNWUJQPSCSL-UHFFFAOYSA-N 1 0 451.575 2.474 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1c2cc(C(=O)N3CCCC3)ccc2N2CCCC[C@H]2C1=O ZINC000064966744 520671076 /nfs/dbraw/zinc/67/10/76/520671076.db2.gz VYWUTUSKVZAJRU-NRFANRHFSA-N 1 0 455.603 2.086 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(OC)cc3)s2)C1 ZINC000033263492 520678979 /nfs/dbraw/zinc/67/89/79/520678979.db2.gz KOEHEQHBBCBYSS-MRXNPFEDSA-N 1 0 488.614 2.109 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000033255782 521641612 /nfs/dbraw/zinc/64/16/12/521641612.db2.gz WBHGHYGJWCJULG-QRVBRYPASA-N 1 0 463.600 2.133 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)Cn2ncc3c(C)n(Cc4ccc(C)cc4)c(C)c3c2=O)CC1 ZINC000020417166 521680132 /nfs/dbraw/zinc/68/01/32/521680132.db2.gz OVXLIRFHZGUPEF-UHFFFAOYSA-N 1 0 478.641 2.315 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000033254688 521680400 /nfs/dbraw/zinc/68/04/00/521680400.db2.gz VBSRTCBIYQAKCT-UHFFFAOYSA-N 1 0 471.067 2.275 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482251 521681090 /nfs/dbraw/zinc/68/10/90/521681090.db2.gz NEYTXEXYDVUZHV-OAQYLSRUSA-N 1 0 489.661 2.193 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033062175 521681824 /nfs/dbraw/zinc/68/18/24/521681824.db2.gz KRBGIIZDRDRMJP-UHFFFAOYSA-N 1 0 450.996 2.130 50 0 JEAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccc(C)o2)CC1 ZINC000012514997 521700367 /nfs/dbraw/zinc/70/03/67/521700367.db2.gz FHZRQMGVXHGRTA-UHFFFAOYSA-N 1 0 462.572 2.003 50 0 JEAARO CNC(=O)c1nn(CCc2ccccc2)c2c1C[C@@H](N1CCC([NH+]3CCC(O)CC3)CC1)CC2 ZINC000014743820 521927847 /nfs/dbraw/zinc/92/78/47/521927847.db2.gz BWTCHNDTTTYFLZ-QFIPXVFZSA-N 1 0 465.642 2.264 50 0 JEAARO COC(=O)c1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)cc1 ZINC000014960404 522017197 /nfs/dbraw/zinc/01/71/97/522017197.db2.gz FMNNFRAWUFFPKB-UHFFFAOYSA-N 1 0 451.502 2.121 50 0 JEAARO COC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc2)c1N ZINC000021652418 522350147 /nfs/dbraw/zinc/35/01/47/522350147.db2.gz UUBCECAQSIRECM-UHFFFAOYSA-N 1 0 476.581 2.179 50 0 JEAARO CCc1nn(CC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc3occc3n21 ZINC000020416724 522703161 /nfs/dbraw/zinc/70/31/61/522703161.db2.gz ZBSDORMAJIORME-UHFFFAOYSA-N 1 0 476.581 2.129 50 0 JEAARO C[N@H+](CCNC(=O)[C@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1)Cc1ccccc1 ZINC000021664017 522858135 /nfs/dbraw/zinc/85/81/35/522858135.db2.gz CRODOKUWHKTJBP-IBGZPJMESA-N 1 0 480.638 2.494 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)N4CC[NH+](C5CCCCC5)CC4)ncn3n2)cc1 ZINC000035477308 523118905 /nfs/dbraw/zinc/11/89/05/523118905.db2.gz IAOXZPSNJHPQRQ-UHFFFAOYSA-N 1 0 450.543 2.044 50 0 JEAARO CCn1c(CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020519426 523190912 /nfs/dbraw/zinc/19/09/12/523190912.db2.gz KFUWURBKKRLIGW-UHFFFAOYSA-N 1 0 472.593 2.361 50 0 JEAARO CCn1c(N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455328 523209757 /nfs/dbraw/zinc/20/97/57/523209757.db2.gz SQCORRUCNQAKQA-QHCPKHFHSA-N 1 0 481.641 2.120 50 0 JEAARO COCCCN1C(=O)C[C@](CC(=O)N2CCC([NH+]3CCSCC3)CC2)(c2ccccc2C)C1=O ZINC000014996072 523287491 /nfs/dbraw/zinc/28/74/91/523287491.db2.gz JCDMQDGOOAXPIW-AREMUKBSSA-N 1 0 487.666 2.458 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014978980 523318809 /nfs/dbraw/zinc/31/88/09/523318809.db2.gz ICDPOLVBTPMICJ-DEOSSOPVSA-N 1 0 482.600 2.302 50 0 JEAARO CC[C@@H]1Oc2cc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)c(C)cc2NC1=O ZINC000046056159 523601326 /nfs/dbraw/zinc/60/13/26/523601326.db2.gz AJPXQOYVBVHQLW-FQEVSTJZSA-N 1 0 492.642 2.202 50 0 JEAARO CN1C(=O)c2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000033249933 523727907 /nfs/dbraw/zinc/72/79/07/523727907.db2.gz YDIDCOFKSCIFCT-AREMUKBSSA-N 1 0 484.645 2.267 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2cccc(NC(=O)c3nnc(COc4ccccc4)s3)c2)CC1 ZINC000033027268 523903679 /nfs/dbraw/zinc/90/36/79/523903679.db2.gz BHZDKCUQPCHOLW-UHFFFAOYSA-N 1 0 480.594 2.347 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc2)CC1 ZINC000014751431 523926535 /nfs/dbraw/zinc/92/65/35/523926535.db2.gz AUDJAFIGGRNRDG-GOSISDBHSA-N 1 0 467.595 2.238 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O ZINC000035537351 524108718 /nfs/dbraw/zinc/10/87/18/524108718.db2.gz MGEBFOWJGPLJGQ-MRXNPFEDSA-N 1 0 480.407 2.116 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012246799 524137585 /nfs/dbraw/zinc/13/75/85/524137585.db2.gz KPYWRQJQEZZJMJ-MUUNZHRXSA-N 1 0 492.620 2.301 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCN(c4ccccc4C)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012246800 524192506 /nfs/dbraw/zinc/19/25/06/524192506.db2.gz KPYWRQJQEZZJMJ-NDEPHWFRSA-N 1 0 492.620 2.301 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033642 524322140 /nfs/dbraw/zinc/32/21/40/524322140.db2.gz JVNBJYHCKQJPNX-UHFFFAOYSA-N 1 0 472.611 2.295 50 0 JEAARO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020485618 524457485 /nfs/dbraw/zinc/45/74/85/524457485.db2.gz RIFKGEGIPRTCOB-VWLOTQADSA-N 1 0 487.604 2.382 50 0 JEAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2cc3c(s2)n(C)c(=O)n(C)c3=O)CC1 ZINC000064950475 524735839 /nfs/dbraw/zinc/73/58/39/524735839.db2.gz WVULFTXNXIAXPG-UHFFFAOYSA-N 1 0 490.029 2.203 50 0 JEAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1 ZINC000014990399 524898827 /nfs/dbraw/zinc/89/88/27/524898827.db2.gz GHDPUIVUDZCHNW-IBGZPJMESA-N 1 0 476.581 2.388 50 0 JEAARO Cc1ccccc1Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020517576 525209699 /nfs/dbraw/zinc/20/96/99/525209699.db2.gz IKUPCIZGFDJTDZ-UHFFFAOYSA-N 1 0 472.593 2.108 50 0 JEAARO Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CC[NH+](C)CC3)c(=O)c21 ZINC000020415785 525209990 /nfs/dbraw/zinc/20/99/90/525209990.db2.gz UWWQUZIBWJJRAY-UHFFFAOYSA-N 1 0 486.620 2.462 50 0 JEAARO Cc1ccccc1N1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000012245330 525223181 /nfs/dbraw/zinc/22/31/81/525223181.db2.gz WWOROADJSGENOV-MHZLTWQESA-N 1 0 480.584 2.431 50 0 JEAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCC4)C3)s2)cc1 ZINC000033263288 525259728 /nfs/dbraw/zinc/25/97/28/525259728.db2.gz HMMHEGMEQWFCBY-QGZVFWFLSA-N 1 0 470.599 2.163 50 0 JEAARO C[C@@H]([NH2+]CC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033039557 525421287 /nfs/dbraw/zinc/42/12/87/525421287.db2.gz NAAJBRIIBZZMGE-HXUWFJFHSA-N 1 0 478.659 2.423 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033690 525590990 /nfs/dbraw/zinc/59/09/90/525590990.db2.gz GJYFTWUKYBFQHY-HXUWFJFHSA-N 1 0 472.611 2.423 50 0 JEAARO Cc1cnc(C)c(N2CC[NH+](C3CCN(c4ccc(C(=O)N5CCC[C@@H](O)C5)cc4)CC3)CC2)n1 ZINC000012454373 525983510 /nfs/dbraw/zinc/98/35/10/525983510.db2.gz GPOAAXJVSYFCCF-RUZDIDTESA-N 1 0 478.641 2.481 50 0 JEAARO Cc1nn(C[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 ZINC000068837316 526283806 /nfs/dbraw/zinc/28/38/06/526283806.db2.gz PJKDOCJUXJZHFT-DEOSSOPVSA-N 1 0 495.649 2.434 50 0 JEAARO O=C(c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1)N1CCOCC1 ZINC000033033098 526700367 /nfs/dbraw/zinc/70/03/67/526700367.db2.gz HEPQTRHGQVRFGY-UHFFFAOYSA-N 1 0 464.975 2.023 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)CC1 ZINC000016247965 526849635 /nfs/dbraw/zinc/84/96/35/526849635.db2.gz MNBJAANZDIMNAM-KRWDZBQOSA-N 1 0 484.931 2.292 50 0 JEAARO NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000014745269 526881584 /nfs/dbraw/zinc/88/15/84/526881584.db2.gz LVCWLRBNIKOZHC-UHFFFAOYSA-N 1 0 459.550 2.495 50 0 JEAARO O=C1N[C@@H](Cc2ccccc2)C(=O)N2CCN(Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014748021 527082632 /nfs/dbraw/zinc/08/26/32/527082632.db2.gz YYEHTPMEUIXRET-XZOQPEGZSA-N 1 0 452.624 2.488 50 0 JEAARO Cn1c2ccccc2n(CC(=O)NCC[N@H+](CCc2ccccc2)Cc2ccco2)c(=O)c1=O ZINC000021649685 527110950 /nfs/dbraw/zinc/11/09/50/527110950.db2.gz CQGHRCRFCJLAJH-UHFFFAOYSA-N 1 0 460.534 2.154 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033263180 527205617 /nfs/dbraw/zinc/20/56/17/527205617.db2.gz PNVDJMRMVCDKAT-MRXNPFEDSA-N 1 0 488.589 2.384 50 0 JEAARO O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033263420 527400301 /nfs/dbraw/zinc/40/03/01/527400301.db2.gz BRZQOSMQBBMLBU-QGZVFWFLSA-N 1 0 470.599 2.245 50 0 JEAARO O=C(Cn1ncc2c3ccccc3[nH]c2c1=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000008591215 527423348 /nfs/dbraw/zinc/42/33/48/527423348.db2.gz WADJAPYNFZHBSG-UHFFFAOYSA-N 1 0 462.529 2.345 50 0 JEAARO COc1cc2c(cc1OC)[C@H](c1c([O-])[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)NCC2 ZINC000002129723 554059485 /nfs/dbraw/zinc/05/94/85/554059485.db2.gz ZWLPLTVHVCFZHQ-GOSISDBHSA-N 1 0 474.311 2.246 50 0 biogenic JEAARO COc1cc(C[NH2+]CCSc2nnnn2C)ccc1OCC(=O)N1CCc2ccccc21 ZINC000002882349 554404682 /nfs/dbraw/zinc/40/46/82/554404682.db2.gz WELNHMDOBPNFGM-UHFFFAOYSA-N 1 0 454.556 2.069 50 0 JEAARO CCn1cc(C(=O)NCCC[NH+]2C[C@H](C)C[C@@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000006577001 554552178 /nfs/dbraw/zinc/55/21/78/554552178.db2.gz CRSFHNMDZSWEAV-QZTJIDSGSA-N 1 0 476.643 2.370 50 0 aggregator JEAARO CC(C)[N@H+](CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)Cc1ccccc1 ZINC000006577243 554552504 /nfs/dbraw/zinc/55/25/04/554552504.db2.gz KFNSQFUWNZJPHK-UHFFFAOYSA-N 1 0 484.622 2.429 50 0 JEAARO CCOc1ccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000008738337 554639800 /nfs/dbraw/zinc/63/98/00/554639800.db2.gz KVLWBSLAJNSYEX-HXUWFJFHSA-N 1 0 471.627 2.324 50 0 JEAARO O=C(Cc1ccccc1)N[C@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000008739375 554641208 /nfs/dbraw/zinc/64/12/08/554641208.db2.gz NWDIMILMCVRCNX-HSZRJFAPSA-N 1 0 457.578 2.343 50 0 JEAARO CSCC[C@@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000008744164 554647205 /nfs/dbraw/zinc/64/72/05/554647205.db2.gz RSDOFOHFAPDPOI-LJQANCHMSA-N 1 0 492.045 2.343 50 0 JEAARO CCCC[N@H+](C)CCCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)CC)cc2c1O ZINC000008811135 554691986 /nfs/dbraw/zinc/69/19/86/554691986.db2.gz GXTNVMVQBAYAOT-UHFFFAOYSA-N 1 0 450.605 2.410 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2cccc(C)c2NC3=O)c1 ZINC000008877492 554772954 /nfs/dbraw/zinc/77/29/54/554772954.db2.gz WJJSEQHPLFNRIJ-SIJXKNKUSA-N 1 0 452.511 2.042 50 0 biogenic JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC[C@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000009120409 554913239 /nfs/dbraw/zinc/91/32/39/554913239.db2.gz NINQTUOSHSELTK-OXJNMPFZSA-N 1 0 462.572 2.248 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2ccc(C)c(C)c2NC3=O)c1 ZINC000009129964 554928814 /nfs/dbraw/zinc/92/88/14/554928814.db2.gz BYBSQEAYEVBMHF-ZCWUUALQSA-N 1 0 466.538 2.350 50 0 JEAARO C[C@@H]1Cn2c3c(nc2N(CCc2ccccc2)C1)n(C)c(=O)n(CC[NH+]1CCCCC1)c3=O ZINC000009156987 554946552 /nfs/dbraw/zinc/94/65/52/554946552.db2.gz BONNGZSDKKBSRV-IBGZPJMESA-N 1 0 450.587 2.081 50 0 JEAARO CCOc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000009410222 555176134 /nfs/dbraw/zinc/17/61/34/555176134.db2.gz KVLWBSLAJNSYEX-FQEVSTJZSA-N 1 0 471.627 2.324 50 0 JEAARO O=C(Cc1sc(N2CCCC2)nc1O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000013164243 555364252 /nfs/dbraw/zinc/36/42/52/555364252.db2.gz CFFUUJVUUWWVLS-OAQYLSRUSA-N 1 0 492.605 2.466 50 0 JEAARO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCCC[NH+]1CCC(C)CC1)c2=O ZINC000009589677 555402977 /nfs/dbraw/zinc/40/29/77/555402977.db2.gz ZKROSPHQIJYYHF-UHFFFAOYSA-N 1 0 472.586 2.275 50 0 JEAARO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCCC[NH+]1CCCCC1)c2=O ZINC000009589681 555403022 /nfs/dbraw/zinc/40/30/22/555403022.db2.gz ULYXQBQIHUVECW-UHFFFAOYSA-N 1 0 458.559 2.029 50 0 JEAARO CCC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000009714455 555443567 /nfs/dbraw/zinc/44/35/67/555443567.db2.gz CXVUIIHSHYINCD-UHFFFAOYSA-N 1 0 451.358 2.310 50 0 JEAARO Cc1sc2ncn(CC(=O)NCCCC(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000009775739 555492915 /nfs/dbraw/zinc/49/29/15/555492915.db2.gz MGPMWKVMKRALBK-CALCHBBNSA-N 1 0 475.659 2.455 50 0 JEAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000019912651 555538900 /nfs/dbraw/zinc/53/89/00/555538900.db2.gz GDLYVTIJGRNLNU-AWEZNQCLSA-N 1 0 499.399 2.336 50 0 biogenic JEAARO CC1CC[NH+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000009838236 555542677 /nfs/dbraw/zinc/54/26/77/555542677.db2.gz YMNGGYQCQYHGGS-QGZVFWFLSA-N 1 0 465.645 2.330 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[N@@H+]1CCCC[C@H]1C)C(=O)CS2 ZINC000009969853 555566531 /nfs/dbraw/zinc/56/65/31/555566531.db2.gz YLUGNKZSNFBCAN-QGZVFWFLSA-N 1 0 482.672 2.146 50 0 JEAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000020028213 555603494 /nfs/dbraw/zinc/60/34/94/555603494.db2.gz JTGNZFJBQWSUGK-XZOQPEGZSA-N 1 0 480.565 2.228 50 0 JEAARO COc1cc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)ccc1OCC(=O)N1CCOCC1 ZINC000010220093 555653368 /nfs/dbraw/zinc/65/33/68/555653368.db2.gz VVTQRYFXBRFWAH-IBGZPJMESA-N 1 0 457.527 2.093 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)C(C)C)ccc21 ZINC000020232193 555722383 /nfs/dbraw/zinc/72/23/83/555722383.db2.gz NRBVDYJVKBPRMM-JXQFQVJHSA-N 1 0 492.686 2.383 50 0 JEAARO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000014202065 555733535 /nfs/dbraw/zinc/73/35/35/555733535.db2.gz RJGQLDAYBYWYNX-MRXNPFEDSA-N 1 0 457.021 2.410 50 0 JEAARO COc1cccc(C(=O)NCCCN2CC[NH+](CCCNC(=O)c3cccc(OC)c3)CC2)c1 ZINC000020274093 555749296 /nfs/dbraw/zinc/74/92/96/555749296.db2.gz CNPHRHNXQPLBEW-UHFFFAOYSA-N 1 0 468.598 2.261 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000020328976 555774795 /nfs/dbraw/zinc/77/47/95/555774795.db2.gz RAEHEZBAMSEAJT-UHFFFAOYSA-N 1 0 493.011 2.453 50 0 JEAARO C[NH+](C)CCNC(=O)[C@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1 ZINC000020559379 555810731 /nfs/dbraw/zinc/81/07/31/555810731.db2.gz VBHXDAZHLIVRCE-SFHVURJKSA-N 1 0 452.534 2.332 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(C(C)(C)C)cc3)cn2)CC1 ZINC000014521225 555816332 /nfs/dbraw/zinc/81/63/32/555816332.db2.gz KZFDDEFQUPTPNL-UHFFFAOYSA-N 1 0 459.616 2.438 50 0 JEAARO O=C(Cn1cncn1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014532054 555819585 /nfs/dbraw/zinc/81/95/85/555819585.db2.gz XBVSQEBYACBDIM-UHFFFAOYSA-N 1 0 464.545 2.317 50 0 JEAARO CN(CCc1ccccn1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011786918 555820251 /nfs/dbraw/zinc/82/02/51/555820251.db2.gz WJJMZQGOMWKPKS-XMMPIXPASA-N 1 0 456.974 2.385 50 0 JEAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020572409 555824179 /nfs/dbraw/zinc/82/41/79/555824179.db2.gz VQDDDVAUCSOBHN-KXFRMMEESA-N 1 0 488.519 2.449 50 0 JEAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1cnc(-c3ccccc3)s1)CC2 ZINC000014538013 555827734 /nfs/dbraw/zinc/82/77/34/555827734.db2.gz CZHUYKZNKVMHNQ-UHFFFAOYSA-N 1 0 472.567 2.228 50 0 JEAARO C[C@@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870844 555846674 /nfs/dbraw/zinc/84/66/74/555846674.db2.gz HKJVRLXQSDSFTN-OAHLLOKOSA-N 1 0 474.993 2.238 50 0 JEAARO Cc1c(C(=O)NCC(C)(C)C[NH+](C)C)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 ZINC000011880545 555848683 /nfs/dbraw/zinc/84/86/83/555848683.db2.gz TZAJJPDOEAEILF-AWEZNQCLSA-N 1 0 453.634 2.164 50 0 JEAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000011881086 555849322 /nfs/dbraw/zinc/84/93/22/555849322.db2.gz SHFAHAVXIRVPFX-UHFFFAOYSA-N 1 0 465.529 2.148 50 0 JEAARO CCOC(=O)c1ccc(C[NH2+]C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)o1 ZINC000015069380 555869108 /nfs/dbraw/zinc/86/91/08/555869108.db2.gz HSQYVFICWKWBDD-UHFFFAOYSA-N 1 0 484.597 2.277 50 0 JEAARO CCOc1cc(C[NH2+]CCCN2C(=O)NC3(CCCC3)C2=O)ccc1O[C@H](C)C(=O)N(C)C ZINC000015184442 555882845 /nfs/dbraw/zinc/88/28/45/555882845.db2.gz BUYMSHNBJFQOQJ-QGZVFWFLSA-N 1 0 460.575 2.285 50 0 JEAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000015276016 555891532 /nfs/dbraw/zinc/89/15/32/555891532.db2.gz UNBYXIODLHBJIW-JTHBVZDNSA-N 1 0 491.635 2.013 50 0 JEAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000012152475 555926403 /nfs/dbraw/zinc/92/64/03/555926403.db2.gz XNFYMNSAHVHJHT-QHCPKHFHSA-N 1 0 485.650 2.342 50 0 JEAARO CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)NCC[NH+]3CCCCC3)C2)cc1 ZINC000015677878 555942130 /nfs/dbraw/zinc/94/21/30/555942130.db2.gz BJBFQJIOGNQFQE-HXUWFJFHSA-N 1 0 466.648 2.471 50 0 JEAARO C[C@H]1CC(=O)Nc2cc(S(=O)(=O)N3CCC([N@H+](C)CCCN4CCOCC4)CC3)ccc2S1 ZINC000015730917 555973229 /nfs/dbraw/zinc/97/32/29/555973229.db2.gz VWMLAJDAVDKRQP-SFHVURJKSA-N 1 0 496.699 2.317 50 0 JEAARO Cc1ccccc1Cn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000022922337 555975934 /nfs/dbraw/zinc/97/59/34/555975934.db2.gz SLAQSPGUWQHAMO-UHFFFAOYSA-N 1 0 458.566 2.098 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)CCCN2C(=O)[C@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936449 555989124 /nfs/dbraw/zinc/98/91/24/555989124.db2.gz BPQWDBNIHNYCLB-QHCPKHFHSA-N 1 0 451.571 2.082 50 0 JEAARO Cc1noc2ncnc(N3CCC(C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)CC3)c12 ZINC000022937214 555990091 /nfs/dbraw/zinc/99/00/91/555990091.db2.gz IOPMMSZLOOTPBO-UHFFFAOYSA-N 1 0 477.613 2.467 50 0 JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000022937160 555990339 /nfs/dbraw/zinc/99/03/39/555990339.db2.gz KXLZMNVIIVQESY-JOCHJYFZSA-N 1 0 479.654 2.479 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCC[NH+]1CCCCCC1)N2C(C)=O ZINC000015776002 555995658 /nfs/dbraw/zinc/99/56/58/555995658.db2.gz VNGOTIDJGGSEIU-HSZRJFAPSA-N 1 0 478.659 2.377 50 0 JEAARO Cc1ccc(C[NH+]2CCC(CNC(=O)c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)CC2)cc1 ZINC000015786481 556005899 /nfs/dbraw/zinc/00/58/99/556005899.db2.gz ZDZCNNCKFBMMLE-UHFFFAOYSA-N 1 0 461.566 2.190 50 0 JEAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2sccc2C)CC1 ZINC000012536654 556009729 /nfs/dbraw/zinc/00/97/29/556009729.db2.gz QCTZTMVLMGFOEI-UHFFFAOYSA-N 1 0 478.640 2.472 50 0 JEAARO CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)ccc21 ZINC000015823419 556011698 /nfs/dbraw/zinc/01/16/98/556011698.db2.gz OPQFSVKKVJITLW-JOCHJYFZSA-N 1 0 490.670 2.235 50 0 JEAARO CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCC(C)CC4)C3)ccc21 ZINC000015823423 556011724 /nfs/dbraw/zinc/01/17/24/556011724.db2.gz OPQFSVKKVJITLW-QFIPXVFZSA-N 1 0 490.670 2.235 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+](C)C)CCCCC3)CC2)cc1OC ZINC000023133868 556019931 /nfs/dbraw/zinc/01/99/31/556019931.db2.gz VMMONXIACXYEBT-UHFFFAOYSA-N 1 0 467.632 2.485 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3Cl)cc2)CC1 ZINC000015858291 556025450 /nfs/dbraw/zinc/02/54/50/556025450.db2.gz RVCCAXUUSPAJPY-UHFFFAOYSA-N 1 0 462.959 2.411 50 0 JEAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)[NH2+][C@@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000023249003 556034916 /nfs/dbraw/zinc/03/49/16/556034916.db2.gz PYGVZOPSDPQXLA-XXBNENTESA-N 1 0 474.627 2.363 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)c1 ZINC000015862700 556035858 /nfs/dbraw/zinc/03/58/58/556035858.db2.gz RUFBTPHPAYWBMQ-UHFFFAOYSA-N 1 0 482.002 2.370 50 0 JEAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000015956668 556088847 /nfs/dbraw/zinc/08/88/47/556088847.db2.gz HUNPJPIHFBDLNE-XVIHEJCXSA-N 1 0 480.952 2.143 50 0 biogenic JEAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccccc3C(=O)OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015959057 556090761 /nfs/dbraw/zinc/09/07/61/556090761.db2.gz GUZDMUFNZNVQGQ-KKPNIWNPSA-N 1 0 459.502 2.467 50 0 biogenic JEAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000016010016 556109063 /nfs/dbraw/zinc/10/90/63/556109063.db2.gz YJOVIDPWQILJHJ-UJAPCULTSA-N 1 0 480.952 2.456 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000016024725 556115396 /nfs/dbraw/zinc/11/53/96/556115396.db2.gz CFVUVCXNQXAHBL-IFOBJOEFSA-N 1 0 481.524 2.462 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000016024944 556115787 /nfs/dbraw/zinc/11/57/87/556115787.db2.gz ZXWNEDKHSDGJBB-AXKBOEGJSA-N 1 0 469.925 2.340 50 0 JEAARO O=C(CCc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000024752484 556149608 /nfs/dbraw/zinc/14/96/08/556149608.db2.gz QCNKOHNLCWDSDU-UHFFFAOYSA-N 1 0 464.570 2.193 50 0 JEAARO CN(C[C@@H]1COc2ccccc2O1)C(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012993060 556185102 /nfs/dbraw/zinc/18/51/02/556185102.db2.gz HILQDGMIFUOIST-LJQANCHMSA-N 1 0 467.522 2.364 50 0 JEAARO C[C@@H](NC(=O)[C@H](C)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1 ZINC000012995681 556188435 /nfs/dbraw/zinc/18/84/35/556188435.db2.gz QWUWXFLWEHMGGU-CVEARBPZSA-N 1 0 476.574 2.390 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3cccc(Br)c3)CC2)[nH+]1 ZINC000017012434 556202380 /nfs/dbraw/zinc/20/23/80/556202380.db2.gz ZQONTMQALDJQIW-UHFFFAOYSA-N 1 0 459.392 2.262 50 0 JEAARO COc1ccc(F)cc1CN1CCN(CC(=O)NCC2([NH+]3CCOCC3)CCCCC2)CC1 ZINC000025751861 556232135 /nfs/dbraw/zinc/23/21/35/556232135.db2.gz BKOSIJNVBQIWOQ-UHFFFAOYSA-N 1 0 462.610 2.103 50 0 JEAARO O=C(NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)OCO2 ZINC000017179115 556234049 /nfs/dbraw/zinc/23/40/49/556234049.db2.gz SKKLSTWLAXSUGZ-UHFFFAOYSA-N 1 0 485.548 2.307 50 0 JEAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000026816245 556263703 /nfs/dbraw/zinc/26/37/03/556263703.db2.gz SXLZIZRXZLWQEQ-BHIPXLNZSA-N 1 0 481.936 2.188 50 0 JEAARO Cc1c(Nc2ccc(C[NH2+]C[C@@H](O)CN3CCOCC3)cc2)c(=O)n(-c2ccccc2)n1C ZINC000013113296 556317646 /nfs/dbraw/zinc/31/76/46/556317646.db2.gz RMFNDDQVLPKRSM-HSZRJFAPSA-N 1 0 451.571 2.011 50 0 JEAARO COc1ccc([C@@H](CNC(=O)CN2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000030703502 556370329 /nfs/dbraw/zinc/37/03/29/556370329.db2.gz SOUUQCAEUIGHPK-JOCHJYFZSA-N 1 0 484.622 2.392 50 0 JEAARO C[NH+]1CCN([C@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2Cl)CC1 ZINC000019819080 556387316 /nfs/dbraw/zinc/38/73/16/556387316.db2.gz OIFJUSZXMMNZQW-OAQYLSRUSA-N 1 0 491.013 2.125 50 0 JEAARO CCN(CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)CC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000032753368 556485794 /nfs/dbraw/zinc/48/57/94/556485794.db2.gz IKPFPBCCBSBJHF-UHFFFAOYSA-N 1 0 473.618 2.057 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O ZINC000055554910 569592101 /nfs/dbraw/zinc/59/21/01/569592101.db2.gz NPLGEOLUGKVOOD-UHFFFAOYSA-N 1 0 478.984 2.458 50 0 JEAARO COc1ccc(C)cc1N1CCCn2c1nc1c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n1C ZINC000008708367 569595031 /nfs/dbraw/zinc/59/50/31/569595031.db2.gz NWZNSYOMFQLCTB-UHFFFAOYSA-N 1 0 452.559 2.241 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000057414594 569600026 /nfs/dbraw/zinc/60/00/26/569600026.db2.gz VWLHDVLHSADLQS-QHCPKHFHSA-N 1 0 450.539 2.294 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008734754 569601794 /nfs/dbraw/zinc/60/17/94/569601794.db2.gz BIBHGUKCQDCFEJ-WIYYLYMNSA-N 1 0 499.699 2.326 50 0 JEAARO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000008736067 569602136 /nfs/dbraw/zinc/60/21/36/569602136.db2.gz PBEQOPHYIVYFQX-UHFFFAOYSA-N 1 0 498.649 2.081 50 0 JEAARO Cn1nc(C(=O)Nc2cccc(F)c2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCC1)C2 ZINC000064565594 569619024 /nfs/dbraw/zinc/61/90/24/569619024.db2.gz VKWCMSKIUYOSJP-UHFFFAOYSA-N 1 0 484.576 2.079 50 0 JEAARO C[C@@H](CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)[NH+]1CCCCCC1 ZINC000033170046 569621771 /nfs/dbraw/zinc/62/17/71/569621771.db2.gz LTGLKKUXFDBCBX-SFHVURJKSA-N 1 0 491.614 2.142 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)C1 ZINC000033292299 569622452 /nfs/dbraw/zinc/62/24/52/569622452.db2.gz KYIMCXGZZBGHJV-QGZVFWFLSA-N 1 0 461.588 2.373 50 0 JEAARO C[NH+]1CCN(CCNC(=O)CCCn2c(=O)c3cccn3c3ccc(Br)cc32)CC1 ZINC000033332059 569624671 /nfs/dbraw/zinc/62/46/71/569624671.db2.gz OGYSHERXAGFXPX-UHFFFAOYSA-N 1 0 474.403 2.161 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@H](C)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000065061891 569655596 /nfs/dbraw/zinc/65/55/96/569655596.db2.gz TUKBMHRVUVBFRL-LJQANCHMSA-N 1 0 470.705 2.319 50 0 JEAARO O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCC[NH+]=C2NCc1cc(F)cc(F)c1 ZINC000065074636 569657276 /nfs/dbraw/zinc/65/72/76/569657276.db2.gz GAEHZQNPUJSKOY-UHFFFAOYSA-N 1 0 452.502 2.419 50 0 biogenic JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2CCCC1=O ZINC000065078810 569659077 /nfs/dbraw/zinc/65/90/77/569659077.db2.gz VGSZSQXQVUNIFZ-OAQYLSRUSA-N 1 0 490.670 2.377 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000065117222 569667181 /nfs/dbraw/zinc/66/71/81/569667181.db2.gz SWMCFVQTOQRPPM-UHFFFAOYSA-N 1 0 454.552 2.480 50 0 JEAARO C[NH+]1CCC(N2CCN(C(=O)CC[C@@H]3CCCN(c4cc(NC5CC5)ncn4)C3)CC2)CC1 ZINC000065245298 569669925 /nfs/dbraw/zinc/66/99/25/569669925.db2.gz PZKSKDIEDSYMHF-FQEVSTJZSA-N 1 0 455.651 2.286 50 0 JEAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000065365653 569675488 /nfs/dbraw/zinc/67/54/88/569675488.db2.gz QXUSXQGHZNDOKW-UHFFFAOYSA-N 1 0 471.505 2.151 50 0 JEAARO COc1cccc(CN(CCC(=O)N2CC[NH2+]CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000035421866 569692419 /nfs/dbraw/zinc/69/24/19/569692419.db2.gz GMCIQRLJDDHWME-UHFFFAOYSA-N 1 0 471.554 2.185 50 0 JEAARO Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1 ZINC000068832108 569692446 /nfs/dbraw/zinc/69/24/46/569692446.db2.gz GAFIQWCSINDZFC-IBGZPJMESA-N 1 0 487.626 2.149 50 0 JEAARO Cc1cccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CCN(c3ccccc3)CC2)c1 ZINC000035422066 569692596 /nfs/dbraw/zinc/69/25/96/569692596.db2.gz SKOGDLWKFQSQFU-UHFFFAOYSA-N 1 0 463.626 2.081 50 0 JEAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1 ZINC000069636371 569693478 /nfs/dbraw/zinc/69/34/78/569693478.db2.gz DXYYODUVWMWBBJ-WOJBJXKFSA-N 1 0 498.649 2.215 50 0 JEAARO NC(=O)COc1ccc(CNC(=O)CN2CCC[C@H]2[C@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000071792460 569698480 /nfs/dbraw/zinc/69/84/80/569698480.db2.gz CLVODYMUIWMJCQ-RPWUZVMVSA-N 1 0 450.583 2.296 50 0 JEAARO COc1ccc(C[NH+]2CCC(NC(=O)CCN3C(=O)CC4(CCCC4)C3=O)CC2)cc1OC ZINC000079477073 569707483 /nfs/dbraw/zinc/70/74/83/569707483.db2.gz ATWMXKJLQKQMBG-UHFFFAOYSA-N 1 0 457.571 2.494 50 0 JEAARO [NH3+]C1(C(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)CCS(=O)(=O)CC1 ZINC000091690301 569721227 /nfs/dbraw/zinc/72/12/27/569721227.db2.gz STBFXIRWRPDKLT-UHFFFAOYSA-N 1 0 463.550 2.105 50 0 JEAARO Cc1cccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccccc2C)CC3)c1 ZINC000035987080 569743314 /nfs/dbraw/zinc/74/33/14/569743314.db2.gz IWPDOQMDIFXLGZ-XMMPIXPASA-N 1 0 492.620 2.455 50 0 JEAARO COc1ccc(C[N@H+](CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@@H](C)Cc2cccs2)cc1 ZINC000036382131 569773699 /nfs/dbraw/zinc/77/36/99/569773699.db2.gz KBLBUVVSCWBMBF-HNNXBMFYSA-N 1 0 456.568 2.052 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CCC(N)=O)[NH2+][C@@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000036569299 569776498 /nfs/dbraw/zinc/77/64/98/569776498.db2.gz QUHJTUQGXNKLPX-LTJFPGKXSA-N 1 0 472.929 2.387 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 ZINC000101163721 569785249 /nfs/dbraw/zinc/78/52/49/569785249.db2.gz KHZYVRZRLADKAA-SFHVURJKSA-N 1 0 455.536 2.451 50 0 JEAARO CC(C)[C@@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[NH+](C)C ZINC000048302522 569845554 /nfs/dbraw/zinc/84/55/54/569845554.db2.gz LXDQSYSHVJIYDE-QGZVFWFLSA-N 1 0 491.441 2.168 50 0 JEAARO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1OC ZINC000245226172 570055057 /nfs/dbraw/zinc/05/50/57/570055057.db2.gz JSTPPTPAHRUDNT-CDNOPDGFSA-N 1 0 451.454 2.274 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]21 ZINC000245238037 570057335 /nfs/dbraw/zinc/05/73/35/570057335.db2.gz DEFJFUFALZXFTQ-HOSCZWGSSA-N 1 0 478.574 2.347 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)ccc1OC ZINC000245240987 570058258 /nfs/dbraw/zinc/05/82/58/570058258.db2.gz WBHGHYGJWCJULG-GUDVDZBRSA-N 1 0 463.600 2.133 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000245276370 570061120 /nfs/dbraw/zinc/06/11/20/570061120.db2.gz VAXNTGHUFXCEDH-IRXDYDNUSA-N 1 0 465.645 2.473 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000245343410 570067244 /nfs/dbraw/zinc/06/72/44/570067244.db2.gz OAFQXXFNZXSTAY-WTLGNFPFSA-N 1 0 450.630 2.360 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@@H](CC(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000253396271 570095919 /nfs/dbraw/zinc/09/59/19/570095919.db2.gz AYJDQBJSTNNDJM-PCCBWWKXSA-N 1 0 486.613 2.280 50 0 biogenic JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000002945125 194175900 /nfs/dbraw/zinc/17/59/00/194175900.db2.gz JMBFNSVAYHLBTJ-KRWDZBQOSA-N 1 0 453.370 2.431 50 0 JEAARO Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)n21 ZINC000002947722 194176342 /nfs/dbraw/zinc/17/63/42/194176342.db2.gz GQABZVXBBKXOSB-UHFFFAOYSA-N 1 0 476.556 2.425 50 0 JEAARO COc1ccc([C@H]2[C@@H](C(=O)NCC[NH+](C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000003621634 194342011 /nfs/dbraw/zinc/34/20/11/194342011.db2.gz QYDHAYHXSOZENC-GOTSBHOMSA-N 1 0 471.554 2.309 50 0 JEAARO CCn1cc(C(=O)NCC[N@H+](C)CCc2ccccc2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000004077948 194375092 /nfs/dbraw/zinc/37/50/92/194375092.db2.gz OUMISMNMRVPHEV-UHFFFAOYSA-N 1 0 484.622 2.176 50 0 JEAARO CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1)c1ccccc1Cl ZINC000004111150 194379678 /nfs/dbraw/zinc/37/96/78/194379678.db2.gz KZBGGLZPIXJGLN-GOSISDBHSA-N 1 0 476.965 2.305 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCC1 ZINC000009822808 194975912 /nfs/dbraw/zinc/97/59/12/194975912.db2.gz GIJIGGWOIJZLOR-UHFFFAOYSA-N 1 0 473.595 2.242 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2)CC1 ZINC000009866855 195004159 /nfs/dbraw/zinc/00/41/59/195004159.db2.gz KANWQJKDDQYSQC-UHFFFAOYSA-N 1 0 499.681 2.472 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000012638738 195069238 /nfs/dbraw/zinc/06/92/38/195069238.db2.gz NINQTUOSHSELTK-UZLBHIALSA-N 1 0 462.572 2.248 50 0 JEAARO COc1ccc2c(c1OC)C(=O)O[C@@H]2N1C(=O)CC[C@H]1C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000012662089 195081532 /nfs/dbraw/zinc/08/15/32/195081532.db2.gz DMLCNXOPGJVITG-BTYIYWSLSA-N 1 0 459.543 2.289 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000020760252 195217594 /nfs/dbraw/zinc/21/75/94/195217594.db2.gz KCYWLJXGKNZHBW-MSZDEVHKSA-N 1 0 458.518 2.168 50 0 biogenic JEAARO CC[C@@H](C)[NH+]1CCN(C(=O)Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)CC1 ZINC000020761609 195217966 /nfs/dbraw/zinc/21/79/66/195217966.db2.gz FJRPFCLFSPFVMW-GOSISDBHSA-N 1 0 486.594 2.016 50 0 JEAARO O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)N1CC[NH+](C2CCCCC2)CC1 ZINC000020943260 195256428 /nfs/dbraw/zinc/25/64/28/195256428.db2.gz QNHRFGLJPAKRQN-UHFFFAOYSA-N 1 0 462.616 2.107 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCC[NH+]1CCCCCC1 ZINC000021022434 195267954 /nfs/dbraw/zinc/26/79/54/195267954.db2.gz AJSOZGJGHNFTMP-QHCPKHFHSA-N 1 0 476.643 2.131 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCC[N@H+](Cc3ccco3)C3CCCC3)c(=O)n(C)c2=O)cc1 ZINC000021095991 195275459 /nfs/dbraw/zinc/27/54/59/195275459.db2.gz QUHDKEVZKFWEOV-UHFFFAOYSA-N 1 0 451.527 2.007 50 0 JEAARO CCOc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(OC)c2)cc1 ZINC000021534263 195310449 /nfs/dbraw/zinc/31/04/49/195310449.db2.gz NSGNNUMPQCRIQX-UHFFFAOYSA-N 1 0 461.584 2.107 50 0 JEAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)[NH2+][C@@]23c2cc(C)cc(C)c2NC3=O)cc1 ZINC000061999545 195419164 /nfs/dbraw/zinc/41/91/64/195419164.db2.gz FFCONKMRGJYMMK-IZJXBPLLSA-N 1 0 464.522 2.120 50 0 biogenic JEAARO COc1ccccc1CN1C(=O)N[C@@H](CC(=O)NC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000096231700 130000613 /nfs/dbraw/zinc/00/06/13/130000613.db2.gz LRVPPFFHWZLYNJ-NRFANRHFSA-N 1 0 450.539 2.287 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[N@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000033254649 519729867 /nfs/dbraw/zinc/72/98/67/519729867.db2.gz RPDPZFLJACRSIC-GOSISDBHSA-N 1 0 464.632 2.426 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C)n4)cs3)C2)CC1 ZINC000033279231 519856539 /nfs/dbraw/zinc/85/65/39/519856539.db2.gz BMLMAUBHIUMFRK-MRXNPFEDSA-N 1 0 467.617 2.061 50 0 JEAARO CCCNC(=O)N(CC[NH+](C)C)CC(=O)N1CCCN(c2ccc(-c3ccc(OC)cc3)nn2)CC1 ZINC000036074120 519882975 /nfs/dbraw/zinc/88/29/75/519882975.db2.gz HANJORAGUVYVQU-UHFFFAOYSA-N 1 0 497.644 2.174 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC[NH+]4CCCCC4)C3)ccc21 ZINC000033262715 519897411 /nfs/dbraw/zinc/89/74/11/519897411.db2.gz MNKZTBMFAMQULM-IBGZPJMESA-N 1 0 476.647 2.234 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263408 520679071 /nfs/dbraw/zinc/67/90/71/520679071.db2.gz SFXWEZHDGPRQCT-MRXNPFEDSA-N 1 0 458.588 2.101 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263409 520680441 /nfs/dbraw/zinc/68/04/41/520680441.db2.gz SFXWEZHDGPRQCT-INIZCTEOSA-N 1 0 458.588 2.101 50 0 JEAARO CC[NH+](CC)CCOc1ccccc1CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000040107636 520701854 /nfs/dbraw/zinc/70/18/54/520701854.db2.gz LUTQXOFVHRMKBM-UHFFFAOYSA-N 1 0 475.611 2.358 50 0 JEAARO CC[NH+](CC)[C@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1cccc(OC)c1 ZINC000022701004 520861668 /nfs/dbraw/zinc/86/16/68/520861668.db2.gz NBLBBXCHWWWRLV-JOCHJYFZSA-N 1 0 471.602 2.055 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCc4cnccn4)CC3)cc2)CC1 ZINC000014980084 520949434 /nfs/dbraw/zinc/94/94/34/520949434.db2.gz JDXLRNASAPQPLB-UHFFFAOYSA-N 1 0 466.586 2.192 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)ccc1OC ZINC000033255783 521658296 /nfs/dbraw/zinc/65/82/96/521658296.db2.gz WBHGHYGJWCJULG-GBESFXJTSA-N 1 0 463.600 2.133 50 0 JEAARO CC[NH+]1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2cc(OC)cc(OC)c2)CC1 ZINC000033300598 521701035 /nfs/dbraw/zinc/70/10/35/521701035.db2.gz SCMMKTMYOLMFPP-UHFFFAOYSA-N 1 0 452.511 2.331 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3cccnc3)CC2)(c2ccccc2Cl)C1=O ZINC000014881920 521758290 /nfs/dbraw/zinc/75/82/90/521758290.db2.gz FHFRPAQPWBWHPC-SANMLTNESA-N 1 0 498.027 2.028 50 0 JEAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)CCC(F)(F)F)CC2 ZINC000014879287 521778367 /nfs/dbraw/zinc/77/83/67/521778367.db2.gz HTVOFANTIBTJTE-UHFFFAOYSA-N 1 0 473.492 2.227 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000014985545 521780510 /nfs/dbraw/zinc/78/05/10/521780510.db2.gz LGUQILYAQJIMCO-FQEVSTJZSA-N 1 0 467.566 2.167 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@H](c2ccncc2)N2CCOCC2)cc1 ZINC000014995552 522031494 /nfs/dbraw/zinc/03/14/94/522031494.db2.gz QMRLGQDSGUAZBI-DNQXCXABSA-N 1 0 466.582 2.412 50 0 JEAARO COc1cc(C(=O)N(CCCc2ccccc2)CC(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000033032670 522063468 /nfs/dbraw/zinc/06/34/68/522063468.db2.gz BKANKHHKGSRSPP-UHFFFAOYSA-N 1 0 455.555 2.219 50 0 JEAARO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)C1=O ZINC000014748927 523170780 /nfs/dbraw/zinc/17/07/80/523170780.db2.gz TYFBPMRBLMMULI-UHFFFAOYSA-N 1 0 479.533 2.430 50 0 JEAARO CCn1c(N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4cccc(C)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455334 523211352 /nfs/dbraw/zinc/21/13/52/523211352.db2.gz SQCORRUCNQAKQA-HSZRJFAPSA-N 1 0 481.641 2.120 50 0 JEAARO COc1ccc(-c2noc3ncnc(N4CCC(C(=O)NCCCN5CC[NH+](C)CC5)CC4)c32)cc1 ZINC000033084936 523305132 /nfs/dbraw/zinc/30/51/32/523305132.db2.gz PNDACPKFTIDYMN-UHFFFAOYSA-N 1 0 493.612 2.264 50 0 JEAARO COc1ccc(-n2c(C)c(C)n3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000008709854 523311121 /nfs/dbraw/zinc/31/11/21/523311121.db2.gz DCBCZKJXKHFMGZ-UHFFFAOYSA-N 1 0 450.543 2.250 50 0 JEAARO CCn1cc(C(=O)NCCC[NH+]2C[C@@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000006577000 523336150 /nfs/dbraw/zinc/33/61/50/523336150.db2.gz CRSFHNMDZSWEAV-ROUUACIJSA-N 1 0 476.643 2.370 50 0 aggregator JEAARO C[NH+]1CCN(CCCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)CC1 ZINC000035459088 523898724 /nfs/dbraw/zinc/89/87/24/523898724.db2.gz FAUJKDGLCZEFDU-VWLOTQADSA-N 1 0 489.620 2.205 50 0 JEAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Br)cc2)ccc1N1CC[NH2+]CC1 ZINC000033120993 523922466 /nfs/dbraw/zinc/92/24/66/523922466.db2.gz ZJMIZODZRFCPQD-UHFFFAOYSA-N 1 0 497.415 2.036 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033034121 523924666 /nfs/dbraw/zinc/92/46/66/523924666.db2.gz RXVGVDSLBMTYMQ-UHFFFAOYSA-N 1 0 460.600 2.198 50 0 JEAARO CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000033032937 524023352 /nfs/dbraw/zinc/02/33/52/524023352.db2.gz MIMICGDHYLGVJS-UHFFFAOYSA-N 1 0 467.389 2.361 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1OC ZINC000014996230 524040115 /nfs/dbraw/zinc/04/01/15/524040115.db2.gz BUFMTOITERSITF-XMSQKQJNSA-N 1 0 457.575 2.203 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCN(c3nc4cccnc4s3)CC2)C1 ZINC000064955558 524087219 /nfs/dbraw/zinc/08/72/19/524087219.db2.gz KHZSDAFNXNBMQU-SFHVURJKSA-N 1 0 458.632 2.358 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000035457774 524099828 /nfs/dbraw/zinc/09/98/28/524099828.db2.gz DXNRINMSPIUKRS-HXUWFJFHSA-N 1 0 486.661 2.092 50 0 JEAARO COc1ccc(NC(=O)C[N@H+](C[C@@H]2CCOC2)C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000040118734 524491404 /nfs/dbraw/zinc/49/14/04/524491404.db2.gz FRZZBJKWXAFSSX-KRWDZBQOSA-N 1 0 451.589 2.309 50 0 JEAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CN(c3ccccc3)S(=O)(=O)N(C)C)C[C@@H]2C)c1 ZINC000033269429 524554879 /nfs/dbraw/zinc/55/48/79/524554879.db2.gz JTBCWSXAJWVRPD-QFIPXVFZSA-N 1 0 487.670 2.325 50 0 JEAARO COc1ccccc1[C@@H](CNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)[NH+]1CCCC1 ZINC000022680256 524733266 /nfs/dbraw/zinc/73/32/66/524733266.db2.gz BLVXROIVYXAVCL-LJQANCHMSA-N 1 0 471.554 2.404 50 0 JEAARO Cc1ccc(Cn2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000020518723 524767391 /nfs/dbraw/zinc/76/73/91/524767391.db2.gz FGDNVECTQNDFFL-UHFFFAOYSA-N 1 0 472.593 2.108 50 0 JEAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@@H]3CCC[N@@H+]3C)CN(Cc3nccn3C)C2)cn1 ZINC000014733116 525439823 /nfs/dbraw/zinc/43/98/23/525439823.db2.gz OVHYBRFBGLXLKV-BDTNDASRSA-N 1 0 454.619 2.241 50 0 JEAARO Cc1ccccc1[C@]1(CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000014884683 525449215 /nfs/dbraw/zinc/44/92/15/525449215.db2.gz PPTPUWMPXIDQGV-YWEHKCAJSA-N 1 0 476.621 2.459 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033681 525591504 /nfs/dbraw/zinc/59/15/04/525591504.db2.gz KNQUCOPMNUPXRT-LJQANCHMSA-N 1 0 458.584 2.114 50 0 JEAARO Cc1cc2c(cc3n2C[C@](C)(C(=O)NC2CCCCC2)N(CCN2CC[NH+](C)CC2)C3=O)o1 ZINC000033331906 525618224 /nfs/dbraw/zinc/61/82/24/525618224.db2.gz AZDYEFIYEAOQBF-RUZDIDTESA-N 1 0 455.603 2.454 50 0 JEAARO C[C@@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CC[NH+](Cc3cccc4ccccc43)CC2)C1=O ZINC000022808358 525903355 /nfs/dbraw/zinc/90/33/55/525903355.db2.gz BRUNKYLNCRFJTN-MHZLTWQESA-N 1 0 471.561 2.456 50 0 JEAARO Cc1ccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000046140970 526074070 /nfs/dbraw/zinc/07/40/70/526074070.db2.gz INZFRJUUJMTFGW-UHFFFAOYSA-N 1 0 484.666 2.337 50 0 JEAARO O=C(NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000020485901 526493304 /nfs/dbraw/zinc/49/33/04/526493304.db2.gz VSWBNLDPPONRHH-QHCPKHFHSA-N 1 0 487.560 2.424 50 0 JEAARO Cc1nc(-c2ccc(C)c(S(=O)(=O)NCC(=O)N3CC[NH+](C4CCCCC4)CC3)c2)no1 ZINC000033276148 526566766 /nfs/dbraw/zinc/56/67/66/526566766.db2.gz BSWWRTCZQPXZDQ-UHFFFAOYSA-N 1 0 461.588 2.109 50 0 JEAARO Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCCCC4)C3)c2)no1 ZINC000033129676 526623206 /nfs/dbraw/zinc/62/32/06/526623206.db2.gz YIEKPTKRBXVULB-QGZVFWFLSA-N 1 0 481.644 2.499 50 0 JEAARO Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCCCC4)C3)c2)no1 ZINC000033129677 526624453 /nfs/dbraw/zinc/62/44/53/526624453.db2.gz YIEKPTKRBXVULB-KRWDZBQOSA-N 1 0 481.644 2.499 50 0 JEAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NCCN1C(=O)CSC1=O ZINC000022788129 526767450 /nfs/dbraw/zinc/76/74/50/526767450.db2.gz ZSQVPSPSMPOSNH-UHFFFAOYSA-N 1 0 452.580 2.205 50 0 JEAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000009670467 526922300 /nfs/dbraw/zinc/92/23/00/526922300.db2.gz ZRXZEWGUECXTTQ-GOSISDBHSA-N 1 0 463.987 2.365 50 0 JEAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009487438 527045492 /nfs/dbraw/zinc/04/54/92/527045492.db2.gz LTFFTXDINVKMPE-NRFANRHFSA-N 1 0 485.606 2.249 50 0 JEAARO Cc1ncc2c(c1CNS(=O)(=O)Cc1ccccc1)CCN(C(=O)C[NH+]1CCCCC1)C2 ZINC000014995555 527317860 /nfs/dbraw/zinc/31/78/60/527317860.db2.gz AUACVTLEIIVLFL-UHFFFAOYSA-N 1 0 456.612 2.380 50 0 JEAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000035461632 527659560 /nfs/dbraw/zinc/65/95/60/527659560.db2.gz GHCRLZJBHZUNHB-UHFFFAOYSA-N 1 0 489.642 2.156 50 0 JEAARO CCCC[N@H+](C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008583387 554601285 /nfs/dbraw/zinc/60/12/85/554601285.db2.gz TUCQSPHSWWTUFY-UHFFFAOYSA-N 1 0 482.672 2.148 50 0 JEAARO O=C(CCC[NH+]1CCN(c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000009130864 554931168 /nfs/dbraw/zinc/93/11/68/554931168.db2.gz GLJJRRNTGNNINT-UHFFFAOYSA-N 1 0 456.612 2.122 50 0 JEAARO CC[NH+](CC)[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1cccc(OC)c1 ZINC000009256608 555032853 /nfs/dbraw/zinc/03/28/53/555032853.db2.gz CADREAKEFMKHNL-QHCPKHFHSA-N 1 0 490.626 2.473 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4C[C@H](C)C[C@@H](C)C4)ncn3n2)cc1 ZINC000009287274 555060852 /nfs/dbraw/zinc/06/08/52/555060852.db2.gz YFXDGPCITXGCJH-QZTJIDSGSA-N 1 0 452.559 2.051 50 0 JEAARO Cc1nc2nc(CN)nn2c(C)c1CCC(=O)NCC1CC[NH+](Cc2ccccc2F)CC1 ZINC000009407449 555168797 /nfs/dbraw/zinc/16/87/97/555168797.db2.gz XCVUCPPTXWUEIZ-UHFFFAOYSA-N 1 0 453.566 2.300 50 0 JEAARO O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009529904 555324400 /nfs/dbraw/zinc/32/44/00/555324400.db2.gz YMIGWVNCQSKKHU-PMACEKPBSA-N 1 0 462.641 2.457 50 0 JEAARO COc1ccc(CCN2C[C@H](C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)CC2=O)cc1OC ZINC000009647050 555360631 /nfs/dbraw/zinc/36/06/31/555360631.db2.gz ZPELNMUREIFZIB-HXUWFJFHSA-N 1 0 466.582 2.485 50 0 JEAARO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)C[C@H](C)O1 ZINC000009670194 555386588 /nfs/dbraw/zinc/38/65/88/555386588.db2.gz FJDDTHWFVKDKHE-OALUTQOASA-N 1 0 472.611 2.489 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677535 555401814 /nfs/dbraw/zinc/40/18/14/555401814.db2.gz YFEXPDDFUQOZKU-KRWDZBQOSA-N 1 0 465.645 2.473 50 0 JEAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677482 555401907 /nfs/dbraw/zinc/40/19/07/555401907.db2.gz HFDNSFBQKQEYAR-UHFFFAOYSA-N 1 0 451.618 2.084 50 0 JEAARO CC[N@H+](CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Cc1ccccc1 ZINC000009608515 555435935 /nfs/dbraw/zinc/43/59/35/555435935.db2.gz VEMJALFFVIQEKO-UHFFFAOYSA-N 1 0 472.611 2.220 50 0 JEAARO CC(C)C[NH+](CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O)CC(C)C ZINC000009724122 555456216 /nfs/dbraw/zinc/45/62/16/555456216.db2.gz BBULZZUVASWXTG-UHFFFAOYSA-N 1 0 464.632 2.133 50 0 JEAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000013552501 555492826 /nfs/dbraw/zinc/49/28/26/555492826.db2.gz MWJMXDNFEKYKCZ-FGZHOGPDSA-N 1 0 450.539 2.219 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013576285 555515281 /nfs/dbraw/zinc/51/52/81/555515281.db2.gz PZBBIBNGFNMMLT-ZUVQJFRASA-N 1 0 476.508 2.307 50 0 JEAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000013591716 555526161 /nfs/dbraw/zinc/52/61/61/555526161.db2.gz SXLZIZRXZLWQEQ-XHOFLWIVSA-N 1 0 481.936 2.188 50 0 JEAARO C[N@H+](CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)Cc1ccccc1 ZINC000009838280 555542598 /nfs/dbraw/zinc/54/25/98/555542598.db2.gz DBKCDCJRFDPDPR-GOSISDBHSA-N 1 0 473.624 2.340 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838269 555542691 /nfs/dbraw/zinc/54/26/91/555542691.db2.gz RGOJOCAISHMFIQ-INIZCTEOSA-N 1 0 451.618 2.084 50 0 JEAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCC([NH+]5CCCCC5)CC4)CC3)cc2oc1=O ZINC000009856414 555557286 /nfs/dbraw/zinc/55/72/86/555557286.db2.gz HZONTNACZIMLIG-UHFFFAOYSA-N 1 0 490.626 2.009 50 0 JEAARO COc1cccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)c1 ZINC000010105049 555618327 /nfs/dbraw/zinc/61/83/27/555618327.db2.gz CGPOFKKIWCIAKT-QGZVFWFLSA-N 1 0 452.559 2.179 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccnc2)CC1 ZINC000020113835 555651407 /nfs/dbraw/zinc/65/14/07/555651407.db2.gz HTGMPIALWLDVBS-RPBOFIJWSA-N 1 0 495.624 2.153 50 0 JEAARO COc1cc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)ccc1OCC(=O)N1CCOCC1 ZINC000010220094 555653338 /nfs/dbraw/zinc/65/33/38/555653338.db2.gz VVTQRYFXBRFWAH-LJQANCHMSA-N 1 0 457.527 2.093 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C)n2C ZINC000014072519 555679487 /nfs/dbraw/zinc/67/94/87/555679487.db2.gz TYQRSECHORADKR-OAQYLSRUSA-N 1 0 475.590 2.314 50 0 JEAARO CCC(=O)N1CCc2cc(S(=O)(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000020182000 555689617 /nfs/dbraw/zinc/68/96/17/555689617.db2.gz YMKQVNCCENIDDA-UHFFFAOYSA-N 1 0 456.612 2.082 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000014244807 555746905 /nfs/dbraw/zinc/74/69/05/555746905.db2.gz DEWDVACQZGUKSW-HSZRJFAPSA-N 1 0 477.671 2.439 50 0 JEAARO COc1ccc(-c2cn3nc(N4CCC(C(=O)NCCCN5CC[NH+](C)CC5)CC4)sc3n2)cc1 ZINC000020531940 555799742 /nfs/dbraw/zinc/79/97/42/555799742.db2.gz BWPRTKQCNPJKCP-UHFFFAOYSA-N 1 0 497.669 2.437 50 0 JEAARO CSCC[C@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000014520806 555816171 /nfs/dbraw/zinc/81/61/71/555816171.db2.gz FIACATQZXJAYGD-FQEVSTJZSA-N 1 0 491.683 2.489 50 0 JEAARO O=C(NCCN1CCOCC1)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014531284 555818700 /nfs/dbraw/zinc/81/87/00/555818700.db2.gz JYTPLBLDKLJYHX-SHQCIBLASA-N 1 0 480.653 2.059 50 0 JEAARO COc1cccc(N2CCN(C(=O)C[C@]3(c4ccccc4F)CC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000011786657 555820285 /nfs/dbraw/zinc/82/02/85/555820285.db2.gz HKZUFTVNPBLMHQ-HHHXNRCGSA-N 1 0 496.583 2.132 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000014537491 555827052 /nfs/dbraw/zinc/82/70/52/555827052.db2.gz YOTNZDSBOODYQY-UHFFFAOYSA-N 1 0 466.538 2.298 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccc(C(C)=O)s1)CC2 ZINC000014539395 555829339 /nfs/dbraw/zinc/82/93/39/555829339.db2.gz OALUUQINNWYYMX-KRWDZBQOSA-N 1 0 487.626 2.206 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)CSc1ccccc1)CC2 ZINC000014540734 555830719 /nfs/dbraw/zinc/83/07/19/555830719.db2.gz QBVNLKFBGSCGLX-IBGZPJMESA-N 1 0 485.654 2.421 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@H](c2cccnc2)N2CCOCC2)cc1 ZINC000011882046 555850617 /nfs/dbraw/zinc/85/06/17/555850617.db2.gz DQZCDSMVZGYSFA-BJKOFHAPSA-N 1 0 466.582 2.412 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]C[C@@H](O)COc4cccc(OC)c4)CC3)cc2)CC1 ZINC000011913293 555863123 /nfs/dbraw/zinc/86/31/23/555863123.db2.gz LJZQWSOBMXVXGT-RUZDIDTESA-N 1 0 496.652 2.471 50 0 JEAARO COc1ccc(C(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069212 555869186 /nfs/dbraw/zinc/86/91/86/555869186.db2.gz DDMZPDNDJPOUPX-HSZRJFAPSA-N 1 0 480.609 2.242 50 0 JEAARO CN1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C[C@@H]1c1ccccc1 ZINC000011978429 555875807 /nfs/dbraw/zinc/87/58/07/555875807.db2.gz ASDWXBVIYATZOE-KCWPFWIISA-N 1 0 480.584 2.289 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccc3)CC2)(c2cccc(F)c2)C1=O ZINC000012037197 555890370 /nfs/dbraw/zinc/89/03/70/555890370.db2.gz PAUCSNABYUEHEJ-MHZLTWQESA-N 1 0 480.584 2.119 50 0 JEAARO Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)[C@H]1CCCC[N@H+]1C)C2 ZINC000012080314 555903057 /nfs/dbraw/zinc/90/30/57/555903057.db2.gz XJWMYRKAOZODDA-OAQYLSRUSA-N 1 0 450.539 2.418 50 0 JEAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)CCCc1ccccc1)CC2 ZINC000012097517 555904826 /nfs/dbraw/zinc/90/48/26/555904826.db2.gz MQDJHQFBPSEPIK-NRFANRHFSA-N 1 0 454.619 2.451 50 0 JEAARO O=C(CSc1nn2c(nc3c(c2=O)C[N@H+](CCc2ccccc2)CC3)s1)N1CCCC1 ZINC000015414146 555905635 /nfs/dbraw/zinc/90/56/35/555905635.db2.gz PZOWLFGUUWZDNV-UHFFFAOYSA-N 1 0 455.609 2.466 50 0 JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@@H](C)NC(=O)c3cccnc3)n2CC1 ZINC000012164901 555932460 /nfs/dbraw/zinc/93/24/60/555932460.db2.gz AQJMZHNZUAFGHG-MRXNPFEDSA-N 1 0 466.542 2.248 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000015680896 555949645 /nfs/dbraw/zinc/94/96/45/555949645.db2.gz LDYQYUGCKIBSBP-JOCHJYFZSA-N 1 0 462.660 2.456 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NC1CCCCC1 ZINC000015723733 555958419 /nfs/dbraw/zinc/95/84/19/555958419.db2.gz SRRPZPAGQHDGNS-RUZDIDTESA-N 1 0 472.634 2.172 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000015723813 555958760 /nfs/dbraw/zinc/95/87/60/555958760.db2.gz AEEFCAFOEWQVBW-SANMLTNESA-N 1 0 498.603 2.179 50 0 JEAARO CSc1ccc(CC(=O)N2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)cc1 ZINC000022853495 555960183 /nfs/dbraw/zinc/96/01/83/555960183.db2.gz RRBDKRNTURGUFC-UHFFFAOYSA-N 1 0 455.624 2.482 50 0 JEAARO O=C(c1cc(S(=O)(=O)N2CCCC2)ccc1Br)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022933539 555986294 /nfs/dbraw/zinc/98/62/94/555986294.db2.gz BLBAYICRPHWBEN-UHFFFAOYSA-N 1 0 499.475 2.087 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)CC1 ZINC000022934964 555987819 /nfs/dbraw/zinc/98/78/19/555987819.db2.gz QYECXPMTOJJDHZ-UHFFFAOYSA-N 1 0 457.040 2.272 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936450 555988958 /nfs/dbraw/zinc/98/89/58/555988958.db2.gz FZIJLNVSPKZUCX-XMMPIXPASA-N 1 0 465.598 2.472 50 0 JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(c2nnc(-n3cccc3)s2)C1 ZINC000022937162 555990102 /nfs/dbraw/zinc/99/01/02/555990102.db2.gz KXLZMNVIIVQESY-QFIPXVFZSA-N 1 0 479.654 2.479 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N1CCC([NH+]3CCCCC3)CC1)N2C(C)=O ZINC000015775916 555995332 /nfs/dbraw/zinc/99/53/32/555995332.db2.gz CESPXTBWPNUWHP-XMMPIXPASA-N 1 0 490.670 2.472 50 0 JEAARO CC[NH+](CC)[C@@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1 ZINC000023172841 556026493 /nfs/dbraw/zinc/02/64/93/556026493.db2.gz BGFGKHMOKRQZON-JOCHJYFZSA-N 1 0 459.612 2.390 50 0 JEAARO COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)cc1 ZINC000015862699 556035763 /nfs/dbraw/zinc/03/57/63/556035763.db2.gz GONVXZUKKDOXPB-UHFFFAOYSA-N 1 0 451.976 2.361 50 0 JEAARO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CC[NH2+]CC1)Cc1ccc(F)cc1 ZINC000015864247 556039055 /nfs/dbraw/zinc/03/90/55/556039055.db2.gz QLDOBDMFXNPYKR-UHFFFAOYSA-N 1 0 455.939 2.110 50 0 JEAARO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1cccs1)N1CC[NH2+]CC1 ZINC000015864306 556039396 /nfs/dbraw/zinc/03/93/96/556039396.db2.gz OFMJGFTVUXIEIC-UHFFFAOYSA-N 1 0 458.403 2.133 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4cc(C)c(C)cc4C)CC3)nn2)CC1 ZINC000015882352 556056261 /nfs/dbraw/zinc/05/62/61/556056261.db2.gz XOYKFIYIJALSAK-UHFFFAOYSA-N 1 0 458.632 2.055 50 0 JEAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015956645 556088441 /nfs/dbraw/zinc/08/84/41/556088441.db2.gz CLWQBSBRNHEKIC-PNOLHXSVSA-N 1 0 459.502 2.405 50 0 biogenic JEAARO COc1ccc(OC)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)[NH2+][C@]32C(=O)Nc3ccccc32)c1 ZINC000015956873 556088843 /nfs/dbraw/zinc/08/88/43/556088843.db2.gz WENKXTDNDCVSFA-XXPWESIGSA-N 1 0 467.547 2.382 50 0 biogenic JEAARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccccc3C(=O)OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015958154 556089552 /nfs/dbraw/zinc/08/95/52/556089552.db2.gz BVXVJDXDVZXLNT-GTPNXJITSA-N 1 0 459.502 2.467 50 0 biogenic JEAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015958493 556089933 /nfs/dbraw/zinc/08/99/33/556089933.db2.gz YXKLVBVANMTDHK-XXPWESIGSA-N 1 0 465.531 2.089 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000015970445 556096276 /nfs/dbraw/zinc/09/62/76/556096276.db2.gz PJFNFMLIJCUIDD-MSZDEVHKSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(c3ccccc3NC2=O)[C@@H]2C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]21 ZINC000016010123 556109408 /nfs/dbraw/zinc/10/94/08/556109408.db2.gz DOPJVAJGQKKKDB-IYCJUYGXSA-N 1 0 454.486 2.030 50 0 JEAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016012948 556111632 /nfs/dbraw/zinc/11/16/32/556111632.db2.gz OLWPECOOXQOAQE-VGHKVXAASA-N 1 0 487.343 2.180 50 0 JEAARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000016026218 556116416 /nfs/dbraw/zinc/11/64/16/556116416.db2.gz MEFZBYYTEFJSPO-SARUBHRKSA-N 1 0 470.529 2.310 50 0 biogenic JEAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000016026157 556116433 /nfs/dbraw/zinc/11/64/33/556116433.db2.gz KNXFSFGRVXVEOJ-WGDLYFCXSA-N 1 0 480.952 2.396 50 0 biogenic JEAARO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H](c3ccsc3)[NH+](C)C)CC2)cc1 ZINC000012982970 556176070 /nfs/dbraw/zinc/17/60/70/556176070.db2.gz FPJSSROBYHGZJQ-LJQANCHMSA-N 1 0 452.602 2.076 50 0 JEAARO COCCN(C(=O)C[NH2+][C@@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013069048 556265650 /nfs/dbraw/zinc/26/56/50/556265650.db2.gz BNLJDOGMIMVSFX-KRWDZBQOSA-N 1 0 467.570 2.258 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018077745 556284446 /nfs/dbraw/zinc/28/44/46/556284446.db2.gz CBEQSWYDIKCIBV-DHIUTWEWSA-N 1 0 496.564 2.241 50 0 JEAARO CC[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2OC)CC1 ZINC000019819964 556388481 /nfs/dbraw/zinc/38/84/81/556388481.db2.gz IJJYSXRPRJHJSA-FQEVSTJZSA-N 1 0 461.584 2.124 50 0 JEAARO CC[NH+]1CCN([C@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2OC)CC1 ZINC000019819966 556388530 /nfs/dbraw/zinc/38/85/30/556388530.db2.gz IJJYSXRPRJHJSA-HXUWFJFHSA-N 1 0 461.584 2.124 50 0 JEAARO CN(CC(=O)NCCN1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000032065656 556413105 /nfs/dbraw/zinc/41/31/05/556413105.db2.gz ANFFMWKGBBPQCT-UHFFFAOYSA-N 1 0 480.634 2.394 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CC2=O)cc1 ZINC000032931448 556546646 /nfs/dbraw/zinc/54/66/46/556546646.db2.gz MONODNKMOZLKNB-RBUKOAKNSA-N 1 0 464.632 2.061 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000008706846 569594573 /nfs/dbraw/zinc/59/45/73/569594573.db2.gz UBIMGMLFFFVTSY-HXUWFJFHSA-N 1 0 478.659 2.302 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1 ZINC000032974299 569605521 /nfs/dbraw/zinc/60/55/21/569605521.db2.gz WUNVCQXNAWINJF-UHFFFAOYSA-N 1 0 490.645 2.099 50 0 JEAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)N1CC[NH+](C3CCCCC3)CC1)C2 ZINC000064565500 569618993 /nfs/dbraw/zinc/61/89/93/569618993.db2.gz LCQABFLINKIXGI-UHFFFAOYSA-N 1 0 498.672 2.188 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCCC[C@H]3C(=O)NCC[NH+]3CCCCCC3)ccc21 ZINC000033023704 569619635 /nfs/dbraw/zinc/61/96/35/569619635.db2.gz FMVDJOAUMUMHNF-QFIPXVFZSA-N 1 0 476.647 2.377 50 0 JEAARO Cn1ncc2c3ccccc3n(CC(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c2c1=O ZINC000064775914 569627690 /nfs/dbraw/zinc/62/76/90/569627690.db2.gz JUSWDHWIXFVSKI-UHFFFAOYSA-N 1 0 476.556 2.356 50 0 JEAARO Cn1ncc2c3ccccc3n(CC(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c2c1=O ZINC000064775916 569627697 /nfs/dbraw/zinc/62/76/97/569627697.db2.gz JZHMCVHXWIOBNH-UHFFFAOYSA-N 1 0 472.593 2.212 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)CC2CCN(C(=O)Nc3cc(OC)c(OC)c(OC)c3)CC2)CC1 ZINC000064846839 569638845 /nfs/dbraw/zinc/63/88/45/569638845.db2.gz KWNVPIOJRFCARI-UHFFFAOYSA-N 1 0 491.633 2.100 50 0 JEAARO CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4cccc(OC)c4)CC3)co2)CC1 ZINC000034677761 569642049 /nfs/dbraw/zinc/64/20/49/569642049.db2.gz TWFAOWHVCDNJEU-JOCHJYFZSA-N 1 0 485.629 2.314 50 0 JEAARO CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677700 569642127 /nfs/dbraw/zinc/64/21/27/569642127.db2.gz NYTGGCXCTKXBQY-NRFANRHFSA-N 1 0 459.566 2.055 50 0 JEAARO CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677714 569642137 /nfs/dbraw/zinc/64/21/37/569642137.db2.gz YZKSDRLXJLVOQB-QFIPXVFZSA-N 1 0 473.593 2.445 50 0 JEAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@@H](Oc1ccccc1)C(=O)N1CCOCC1 ZINC000034708067 569650257 /nfs/dbraw/zinc/65/02/57/569650257.db2.gz NWNWULYYEVBNQB-XMMPIXPASA-N 1 0 458.555 2.459 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3C)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025367 569650826 /nfs/dbraw/zinc/65/08/26/569650826.db2.gz MVQISFMWQCGXAB-UHFFFAOYSA-N 1 0 479.581 2.467 50 0 JEAARO CCn1c2nc(-c3ccccc3)ncc2c(=O)n(CC(=O)N2CC[NH+](C3CCCCC3)CC2)c1=O ZINC000065057291 569654417 /nfs/dbraw/zinc/65/44/17/569654417.db2.gz RYLSBYDAIHIBCC-UHFFFAOYSA-N 1 0 476.581 2.117 50 0 JEAARO C[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062276 569655803 /nfs/dbraw/zinc/65/58/03/569655803.db2.gz CWHZVBWBUORPBD-MRXNPFEDSA-N 1 0 477.096 2.192 50 0 JEAARO C=CCN1C2=C(C(=O)N(CC(=O)N(C)C3CC[NH+](C)CC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791887 569660434 /nfs/dbraw/zinc/66/04/34/569660434.db2.gz SXSVDLOQKUCROT-JOCHJYFZSA-N 1 0 471.989 2.241 50 0 JEAARO CCn1c2ccc(S(=O)(=O)N3CCC(CC(=O)NCC[NH+]4CCCCCC4)CC3)cc2oc1=O ZINC000065086026 569660649 /nfs/dbraw/zinc/66/06/49/569660649.db2.gz XETUCAPUZWSTLS-UHFFFAOYSA-N 1 0 492.642 2.397 50 0 JEAARO Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)[nH+]1 ZINC000065365267 569675470 /nfs/dbraw/zinc/67/54/70/569675470.db2.gz IOQLVIISSKIDJO-UHFFFAOYSA-N 1 0 471.505 2.151 50 0 JEAARO CN1CC[N@H+](CCCNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)[C@H](c2ccccc2)C1 ZINC000065594718 569676291 /nfs/dbraw/zinc/67/62/91/569676291.db2.gz FROLFSKKKORJBV-QHCPKHFHSA-N 1 0 463.582 2.247 50 0 JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1ccc(CN2c3ccnn3CCC2=O)cc1 ZINC000035373691 569683788 /nfs/dbraw/zinc/68/37/88/569683788.db2.gz RCJHLRUUTDPSLF-UHFFFAOYSA-N 1 0 472.593 2.368 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC(C)CC1 ZINC000035399013 569689358 /nfs/dbraw/zinc/68/93/58/569689358.db2.gz LYCRLTDISGGZAX-OAQYLSRUSA-N 1 0 490.670 2.377 50 0 JEAARO Cn1c2[nH]c(CCC(=O)N(CC[NH+]3CCCC3)Cc3ccc(Cl)c(Cl)c3)nc2c(=O)[nH]c1=O ZINC000068823425 569692361 /nfs/dbraw/zinc/69/23/61/569692361.db2.gz JCIIKFKZLOECTM-UHFFFAOYSA-N 1 0 493.395 2.314 50 0 JEAARO CCc1nc(Cn2c3ccc(S(=O)(=O)N4CCC([NH+]5CCCCC5)CC4)cc3oc2=O)no1 ZINC000035424638 569693225 /nfs/dbraw/zinc/69/32/25/569693225.db2.gz YOLCYYGCBPVWLU-UHFFFAOYSA-N 1 0 475.571 2.227 50 0 JEAARO C[C@H]1C[C@H](C)C[NH+](Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCNC(=O)C4)c3)cc2)C1 ZINC000069636368 569693469 /nfs/dbraw/zinc/69/34/69/569693469.db2.gz DXYYODUVWMWBBJ-PMACEKPBSA-N 1 0 498.649 2.215 50 0 JEAARO CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)C2)c1 ZINC000035428683 569694691 /nfs/dbraw/zinc/69/46/91/569694691.db2.gz FECQUIBWUNPWGB-NRFANRHFSA-N 1 0 491.633 2.471 50 0 JEAARO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCC1)C(=O)[C@H]1CCCCN21 ZINC000035445572 569695623 /nfs/dbraw/zinc/69/56/23/569695623.db2.gz DDPVSFMHTHELOS-OAQYLSRUSA-N 1 0 455.603 2.086 50 0 JEAARO CNc1nn2c(nc(C)c(CCC(=O)N(C)CC[NH+](C)C)c2C)c1S(=O)(=O)c1ccccc1 ZINC000085393562 569710142 /nfs/dbraw/zinc/71/01/42/569710142.db2.gz SUBOUNLJPNVPJB-UHFFFAOYSA-N 1 0 472.615 2.173 50 0 JEAARO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000095472335 569723738 /nfs/dbraw/zinc/72/37/38/569723738.db2.gz APUQWWRERVGNTM-UHFFFAOYSA-N 1 0 495.045 2.237 50 0 JEAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@H](C(=O)NCCN1CCOCC1)C2 ZINC000035911145 569726342 /nfs/dbraw/zinc/72/63/42/569726342.db2.gz LSSUJETVJNYDPK-AOYPEHQESA-N 1 0 482.600 2.146 50 0 JEAARO CC(C)(C)C(=O)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926589 569729806 /nfs/dbraw/zinc/72/98/06/569729806.db2.gz WYVWTQWCXBNWCY-UHFFFAOYSA-N 1 0 480.657 2.215 50 0 JEAARO O=C1C[C@@H](NCc2ccc3c(c2)OCO3)C(=O)N1c1ccc(I)cc1 ZINC000100552127 569764326 /nfs/dbraw/zinc/76/43/26/569764326.db2.gz TYJRTONMAYNONF-CQSZACIVSA-N 1 0 450.232 2.442 50 0 JEAARO O=C(CN1CCN(C(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1 ZINC000036386363 569774105 /nfs/dbraw/zinc/77/41/05/569774105.db2.gz GXRCPDRFLYEIQO-LJQANCHMSA-N 1 0 455.628 2.242 50 0 JEAARO COc1cccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)NCC[NH+](C)C)C(=O)CO3)c1 ZINC000037275270 569782092 /nfs/dbraw/zinc/78/20/92/569782092.db2.gz ZVBYQRKBSXDYCW-UHFFFAOYSA-N 1 0 469.538 2.140 50 0 JEAARO CN1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C[C@H]1c1ccccc1 ZINC000039388030 569809645 /nfs/dbraw/zinc/80/96/45/569809645.db2.gz ASDWXBVIYATZOE-WNCULLNHSA-N 1 0 480.584 2.289 50 0 JEAARO COC(=O)/C=C1/SCC(=O)N1CCCN(C)CC(=O)Nc1ccccc1Br ZINC000103992253 569839686 /nfs/dbraw/zinc/83/96/86/569839686.db2.gz CBUKRGYTRFOWLL-LICLKQGHSA-N 1 0 456.362 2.299 50 0 JEAARO CCOC(=O)C1=C(CN(C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)NC(=O)N[C@H]1c1ccccc1 ZINC000104279891 569844580 /nfs/dbraw/zinc/84/45/80/569844580.db2.gz NKTHJFLVSHWDLJ-VFNWGFHPSA-N 1 0 472.567 2.198 50 0 JEAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000105344601 569852853 /nfs/dbraw/zinc/85/28/53/569852853.db2.gz IHFQYUPHFZQLSY-KOVHZAEASA-N 1 0 457.889 2.089 50 0 JEAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@@H]1[C@@H](C(=O)NCCN1CCOCC1)C2 ZINC000169678858 569869344 /nfs/dbraw/zinc/86/93/44/569869344.db2.gz LSSUJETVJNYDPK-AZGAKELHSA-N 1 0 482.600 2.146 50 0 JEAARO Nc1ncnc2c1nc(Sc1cc3c(cc1I)OCO3)n2CCC[NH3+] ZINC000221863010 569883797 /nfs/dbraw/zinc/88/37/97/569883797.db2.gz XFOCPNJERGAMSB-UHFFFAOYSA-N 1 0 470.296 2.242 50 0 JEAARO CCCC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000239425838 570051973 /nfs/dbraw/zinc/05/19/73/570051973.db2.gz VIYXAYCNUJJQSP-DPJKIVSHSA-N 1 0 484.593 2.422 50 0 JEAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000248089493 570073738 /nfs/dbraw/zinc/07/37/38/570073738.db2.gz UNBYXIODLHBJIW-FYYLOGMGSA-N 1 0 491.635 2.013 50 0 JEAARO COCC[NH+]1CCC(CN(C)C(=O)C[C@@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)CC1 ZINC000299759559 570174528 /nfs/dbraw/zinc/17/45/28/570174528.db2.gz UOKDEMGWKNZXAQ-NDEPHWFRSA-N 1 0 492.620 2.485 50 0 JEAARO Cc1ccccc1[C@@]1(CC(=O)N2CCN(Cc3ccccc3)CC2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000299772019 570176030 /nfs/dbraw/zinc/17/60/30/570176030.db2.gz XUYNRQLWCISYIY-MUUNZHRXSA-N 1 0 476.621 2.288 50 0 JEAARO O=C(CCn1c(=O)[nH]c2ccccc2c1=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000004004919 194368971 /nfs/dbraw/zinc/36/89/71/194368971.db2.gz DEJKDZGMFZGSAR-UHFFFAOYSA-N 1 0 469.973 2.062 50 0 JEAARO Cc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000012612608 195054297 /nfs/dbraw/zinc/05/42/97/195054297.db2.gz JDLFMDMMCZTKCY-NRFANRHFSA-N 1 0 459.616 2.474 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1 ZINC000012638743 195069142 /nfs/dbraw/zinc/06/91/42/195069142.db2.gz NINQTUOSHSELTK-JXFKEZNVSA-N 1 0 462.572 2.248 50 0 JEAARO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012688856 195087286 /nfs/dbraw/zinc/08/72/86/195087286.db2.gz UCPIQLRDOMXBMG-QFIPXVFZSA-N 1 0 457.596 2.031 50 0 JEAARO C[C@@H]1C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@H](C)O1 ZINC000012765717 195113453 /nfs/dbraw/zinc/11/34/53/195113453.db2.gz UKVWFXOCFMPDIN-KDURUIRLSA-N 1 0 463.644 2.192 50 0 JEAARO COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC1)C(C)C ZINC000012867647 195162266 /nfs/dbraw/zinc/16/22/66/195162266.db2.gz FBHIWKOAZFZGAX-UNMCSNQZSA-N 1 0 460.619 2.064 50 0 biogenic JEAARO CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000012891640 195173347 /nfs/dbraw/zinc/17/33/47/195173347.db2.gz XLTBXLQAKGJNBH-QQMNAOGKSA-N 1 0 484.597 2.495 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000012900578 195177234 /nfs/dbraw/zinc/17/72/34/195177234.db2.gz KCYWLJXGKNZHBW-ZUVQJFRASA-N 1 0 458.518 2.168 50 0 biogenic JEAARO CC[C@H]1Oc2ccc(C)cc2N(CC(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000020687160 195205491 /nfs/dbraw/zinc/20/54/91/195205491.db2.gz HYVQDTRXYHALFX-HSZRJFAPSA-N 1 0 450.583 2.433 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)CN2C(=O)/C(=C\c3cccc(F)c3)Oc3ccccc32)CC1 ZINC000020730639 195210046 /nfs/dbraw/zinc/21/00/46/195210046.db2.gz IIXLYWRQAMANCB-HAVVHWLPSA-N 1 0 452.530 2.346 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2C ZINC000020756633 195215879 /nfs/dbraw/zinc/21/58/79/195215879.db2.gz XNWKQKJBUVKJBT-JLFWUPFSSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(C)cc21 ZINC000020756661 195215981 /nfs/dbraw/zinc/21/59/81/195215981.db2.gz LIBHLBXZGHODBP-GIRPNKPCSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(C)cc21 ZINC000020757502 195216159 /nfs/dbraw/zinc/21/61/59/195216159.db2.gz PJFNFMLIJCUIDD-IMIIHFCZSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO CC[C@H](C)[NH+]1CCN(C(=O)Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)CC1 ZINC000020761615 195217907 /nfs/dbraw/zinc/21/79/07/195217907.db2.gz FJRPFCLFSPFVMW-SFHVURJKSA-N 1 0 486.594 2.016 50 0 JEAARO C[C@]1(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020777376 195223951 /nfs/dbraw/zinc/22/39/51/195223951.db2.gz PLAVPRAMILNQMX-XMMPIXPASA-N 1 0 489.016 2.253 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCCC[NH+]1CCCCC1 ZINC000021023143 195268370 /nfs/dbraw/zinc/26/83/70/195268370.db2.gz CSOQFRJMANKSEK-HSZRJFAPSA-N 1 0 476.643 2.131 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)CC1 ZINC000021529564 195308272 /nfs/dbraw/zinc/30/82/72/195308272.db2.gz MXYZAPMOVJUMHE-QHCPKHFHSA-N 1 0 497.750 2.132 50 0 JEAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@@H]3C2=O)cc1 ZINC000021530113 195308653 /nfs/dbraw/zinc/30/86/53/195308653.db2.gz LKINDXDWCQDAOQ-DBXWQHBBSA-N 1 0 458.628 2.313 50 0 JEAARO COc1ccc([C@H](CC(=O)NCCN2CC[NH+](C)CC2)N2Cc3ccccc3C2=O)cc1OC ZINC000021530572 195308813 /nfs/dbraw/zinc/30/88/13/195308813.db2.gz GMDIOZIAHHUXLA-QFIPXVFZSA-N 1 0 466.582 2.155 50 0 JEAARO CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCC([NH+]4CCCCC4)CC3)C2)c1 ZINC000021928066 195334945 /nfs/dbraw/zinc/33/49/45/195334945.db2.gz GSAUQRDHLGKFNO-LJQANCHMSA-N 1 0 451.637 2.342 50 0 JEAARO CN(C[C@@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157102 195367419 /nfs/dbraw/zinc/36/74/19/195367419.db2.gz DJHHEHOSCBGVAS-OAQYLSRUSA-N 1 0 452.555 2.029 50 0 JEAARO NC(=O)C1CC[NH+](CCc2ccc(NC(=O)[C@@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1 ZINC000058195235 195372991 /nfs/dbraw/zinc/37/29/91/195372991.db2.gz ZUAZSWDNBIKLRW-LJQANCHMSA-N 1 0 478.549 2.147 50 0 JEAARO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020518360 518342579 /nfs/dbraw/zinc/34/25/79/518342579.db2.gz JBSPXJAOOCZBFC-XVIHEJCXSA-N 1 0 494.935 2.042 50 0 JEAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 ZINC000012329091 519240182 /nfs/dbraw/zinc/24/01/82/519240182.db2.gz AWQBTNUVMIIDMF-RMWKRFJVSA-N 1 0 456.566 2.438 50 0 JEAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)CC2 ZINC000012454001 519381757 /nfs/dbraw/zinc/38/17/57/519381757.db2.gz XZEAQXASNMEPSZ-IBGZPJMESA-N 1 0 477.009 2.160 50 0 JEAARO CC(C)[NH+]1CCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)CC1 ZINC000014887397 519679456 /nfs/dbraw/zinc/67/94/56/519679456.db2.gz DSAYJORPEWTAKY-VWLOTQADSA-N 1 0 452.530 2.360 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[NH+]3CCCCC3)CC2)cc1 ZINC000033254620 519730025 /nfs/dbraw/zinc/73/00/25/519730025.db2.gz VDTFDWUPRFXUJR-UHFFFAOYSA-N 1 0 450.605 2.038 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCC[NH+]3CCCC3)CC2)cc1 ZINC000033254645 519730035 /nfs/dbraw/zinc/73/00/35/519730035.db2.gz RFLQSCBUWWUYNZ-UHFFFAOYSA-N 1 0 450.605 2.038 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(-c4noc(CC)n4)cs3)C2)CC1 ZINC000033279409 519856320 /nfs/dbraw/zinc/85/63/20/519856320.db2.gz XNFIGSDCPRCDAO-MRXNPFEDSA-N 1 0 481.644 2.315 50 0 JEAARO CCN(CC)C(=O)CO[C@H]1CN(CCc2ccccc2)C(=O)CN(C2CC[NH+](C(C)C)CC2)C1 ZINC000014743909 520489481 /nfs/dbraw/zinc/48/94/81/520489481.db2.gz YWAWMWSZAGGNAO-VWLOTQADSA-N 1 0 472.674 2.500 50 0 JEAARO CCOC(=O)C1=C(CNC2CC(C)(C)[NH2+]C(C)(C)C2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000012412577 520517354 /nfs/dbraw/zinc/51/73/54/520517354.db2.gz VPKTVQFGYIXRDK-HXUWFJFHSA-N 1 0 458.559 2.485 50 0 JEAARO CC[NH+](CC)CCCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008813028 520612441 /nfs/dbraw/zinc/61/24/41/520612441.db2.gz WBEAXPXUVSVIHY-UHFFFAOYSA-N 1 0 482.672 2.148 50 0 JEAARO CC[NH+](CC)CCNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C)cc1 ZINC000012411632 520683523 /nfs/dbraw/zinc/68/35/23/520683523.db2.gz ABSGDWWMCKJZOV-UHFFFAOYSA-N 1 0 462.597 2.472 50 0 JEAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2=O)cc1 ZINC000004177139 520719591 /nfs/dbraw/zinc/71/95/91/520719591.db2.gz BIHITLHVKDBYBP-OAQYLSRUSA-N 1 0 484.597 2.081 50 0 JEAARO CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033714 521207561 /nfs/dbraw/zinc/20/75/61/521207561.db2.gz MDDQUHPDNACPRP-FQEVSTJZSA-N 1 0 488.610 2.205 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1 ZINC000033068598 521680165 /nfs/dbraw/zinc/68/01/65/521680165.db2.gz ZDSXFUDNKOTSII-UHFFFAOYSA-N 1 0 498.027 2.009 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)CC1 ZINC000033053206 521683739 /nfs/dbraw/zinc/68/37/39/521683739.db2.gz APCILGGNZIWVRL-UHFFFAOYSA-N 1 0 491.702 2.219 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)c(C)c1C)CC2 ZINC000014994050 521781096 /nfs/dbraw/zinc/78/10/96/521781096.db2.gz AOFQEWIJMLKPIR-IBGZPJMESA-N 1 0 497.592 2.176 50 0 JEAARO COC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CC[NH+](C4CCCCC4)CC3)cc2)c1N ZINC000021652461 522350839 /nfs/dbraw/zinc/35/08/39/522350839.db2.gz DFFQVKVCVSOIOQ-UHFFFAOYSA-N 1 0 468.602 2.311 50 0 JEAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc4c(c2)OCCO4)CC3)cc1 ZINC000014881846 523703600 /nfs/dbraw/zinc/70/36/00/523703600.db2.gz CVRWGUPMCYZJKX-UHFFFAOYSA-N 1 0 463.538 2.089 50 0 JEAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(OC)cc2OC)CC3)cc1 ZINC000012280808 523704512 /nfs/dbraw/zinc/70/45/12/523704512.db2.gz YZQOCVLJXCTZFP-UHFFFAOYSA-N 1 0 465.554 2.335 50 0 JEAARO COCCN1C(=O)N(Cc2cccc(OC)c2)C(=O)C12CC[NH+](Cc1ccc(CO)o1)CC2 ZINC000014732662 523802300 /nfs/dbraw/zinc/80/23/00/523802300.db2.gz BXVOVWRMCZZKLH-UHFFFAOYSA-N 1 0 457.527 2.226 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1ccc3c(c1)CCO3)CC2 ZINC000014754042 523802787 /nfs/dbraw/zinc/80/27/87/523802787.db2.gz AVLVFOPAGNJRRG-UHFFFAOYSA-N 1 0 450.539 2.462 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)CC1 ZINC000035459084 523900148 /nfs/dbraw/zinc/90/01/48/523900148.db2.gz FAUJKDGLCZEFDU-RUZDIDTESA-N 1 0 489.620 2.205 50 0 JEAARO C[NH+]1CCN(CCNC(=O)C2CCN(c3ncnc4onc(-c5cccc(F)c5)c43)CC2)CC1 ZINC000033085046 523902052 /nfs/dbraw/zinc/90/20/52/523902052.db2.gz RPQKHTOVZKHJQR-UHFFFAOYSA-N 1 0 467.549 2.004 50 0 JEAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033703 524015760 /nfs/dbraw/zinc/01/57/60/524015760.db2.gz PMKNPZLXLOYRFY-HXUWFJFHSA-N 1 0 472.611 2.368 50 0 JEAARO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCC1)C(=O)[C@@H]1CCCCN21 ZINC000035445574 524026187 /nfs/dbraw/zinc/02/61/87/524026187.db2.gz DDPVSFMHTHELOS-NRFANRHFSA-N 1 0 455.603 2.086 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N(C)Cc3csc(C)n3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000014886984 524138040 /nfs/dbraw/zinc/13/80/40/524138040.db2.gz AQTFKOJDVYKHKN-HSZRJFAPSA-N 1 0 458.584 2.067 50 0 JEAARO Cc1cccc(C(=O)N(CCS(=O)(=O)N2CCNCC2)C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000046140974 524164517 /nfs/dbraw/zinc/16/45/17/524164517.db2.gz VQSJPVXFHJPWHG-UHFFFAOYSA-N 1 0 484.666 2.337 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1 ZINC000020510218 524223901 /nfs/dbraw/zinc/22/39/01/524223901.db2.gz CNFPZPOINDCPMH-CQSZACIVSA-N 1 0 457.980 2.073 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCN(c3nc4cccnc4s3)CC2)C1 ZINC000064955557 524224258 /nfs/dbraw/zinc/22/42/58/524224258.db2.gz KHZSDAFNXNBMQU-GOSISDBHSA-N 1 0 458.632 2.358 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)c(C)c1 ZINC000033121305 524323628 /nfs/dbraw/zinc/32/36/28/524323628.db2.gz OCOOOMIUGSPSQQ-UHFFFAOYSA-N 1 0 472.611 2.295 50 0 JEAARO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000020485615 524457802 /nfs/dbraw/zinc/45/78/02/524457802.db2.gz RIFKGEGIPRTCOB-RUZDIDTESA-N 1 0 487.604 2.382 50 0 JEAARO Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000020517720 524536271 /nfs/dbraw/zinc/53/62/71/524536271.db2.gz ODVQLXGKARNUNG-SYSFZUQMSA-N 1 0 466.925 2.147 50 0 JEAARO Cc1ccccc1C(=O)N(CCS(=O)(=O)N1CCNCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000046140973 525043943 /nfs/dbraw/zinc/04/39/43/525043943.db2.gz CJNOYMIQHRPYRB-UHFFFAOYSA-N 1 0 484.666 2.337 50 0 JEAARO COc1ccc([C@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)[NH+](C)C)cc1 ZINC000012525629 525355214 /nfs/dbraw/zinc/35/52/14/525355214.db2.gz ROOGCQZWLZHSTK-QFIPXVFZSA-N 1 0 487.626 2.184 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]3CCCCCC3)C1)OCC(=O)N2 ZINC000035378951 525613874 /nfs/dbraw/zinc/61/38/74/525613874.db2.gz DEQXLPAVVKGCCM-LJQANCHMSA-N 1 0 492.642 2.109 50 0 JEAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCCN4CC[NH+](C)CC4)CC3)[nH]c2c1 ZINC000022938623 525621416 /nfs/dbraw/zinc/62/14/16/525621416.db2.gz OGBHJQGESYWXBM-LJQANCHMSA-N 1 0 469.630 2.419 50 0 JEAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCCN1CC[NH+](C)CC1 ZINC000020417020 525991234 /nfs/dbraw/zinc/99/12/34/525991234.db2.gz RPOMFIFWFPBPED-UHFFFAOYSA-N 1 0 464.614 2.338 50 0 JEAARO Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCN2CCN(c3ccccc3)CC2)cc1 ZINC000045966934 526072489 /nfs/dbraw/zinc/07/24/89/526072489.db2.gz SRJHETDPIAAMLY-UHFFFAOYSA-N 1 0 463.626 2.081 50 0 JEAARO O=C(CN1CCN(C(=O)c2ccccc2Cl)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023673498 526765164 /nfs/dbraw/zinc/76/51/64/526765164.db2.gz JPMLWEONZPSKDN-UHFFFAOYSA-N 1 0 463.022 2.249 50 0 JEAARO O=C(CN1CCN(CC(=O)Nc2ccccc2Cl)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022793680 526770785 /nfs/dbraw/zinc/77/07/85/526770785.db2.gz GXEPGJUPTBKNSP-UHFFFAOYSA-N 1 0 492.064 2.047 50 0 JEAARO Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c(=O)c21 ZINC000020415722 527110538 /nfs/dbraw/zinc/11/05/38/527110538.db2.gz YCIGUICBKVDBCT-UHFFFAOYSA-N 1 0 472.593 2.212 50 0 JEAARO Cn1c2sc(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)cc2c(=O)n(C)c1=O ZINC000064950478 527127037 /nfs/dbraw/zinc/12/70/37/527127037.db2.gz ZCZCYCNTVXVDHD-UHFFFAOYSA-N 1 0 454.596 2.373 50 0 JEAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 ZINC000001273683 553939388 /nfs/dbraw/zinc/93/93/88/553939388.db2.gz DRAGMAXXAPIIOD-UHFFFAOYSA-N 1 0 471.612 2.380 50 0 JEAARO COc1ccc(C)cc1N1C[C@H](C)Cn2c3c(nc21)n(C)c(=O)n(CC[NH+]1CCCCC1)c3=O ZINC000008778494 554675262 /nfs/dbraw/zinc/67/52/62/554675262.db2.gz RYYMUZHUHXSRPT-SFHVURJKSA-N 1 0 466.586 2.487 50 0 JEAARO C[C@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1)C(=O)N[C@@H](C)c1ccccc1 ZINC000008789301 554681962 /nfs/dbraw/zinc/68/19/62/554681962.db2.gz HDDCGSDJDVGCKH-YDHSSHFGSA-N 1 0 450.583 2.177 50 0 biogenic JEAARO COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000008791969 554685170 /nfs/dbraw/zinc/68/51/70/554685170.db2.gz NHSFRWWBMLGXGX-QHCPKHFHSA-N 1 0 473.577 2.423 50 0 biogenic JEAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1 ZINC000008952674 554836231 /nfs/dbraw/zinc/83/62/31/554836231.db2.gz LPRHDKVWFZMSMR-DZFGPLHGSA-N 1 0 462.660 2.324 50 0 biogenic JEAARO CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)[C@H]4C2=O)cc1 ZINC000009134418 554931988 /nfs/dbraw/zinc/93/19/88/554931988.db2.gz CZQSEWAPEQJEMY-VSCPTIONSA-N 1 0 466.582 2.357 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000009409710 555174888 /nfs/dbraw/zinc/17/48/88/555174888.db2.gz GLPANFSEDISKAS-FGZHOGPDSA-N 1 0 466.538 2.319 50 0 JEAARO O=C(CCc1nnc2ccc(N3CCOCC3)nn21)NCC1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000009431138 555199809 /nfs/dbraw/zinc/19/98/09/555199809.db2.gz FFQQPGAJFJQAHD-UHFFFAOYSA-N 1 0 481.576 2.061 50 0 JEAARO C[NH+]1CCC2(CC1)C[C@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)c1ccccc1O2 ZINC000009465020 555238219 /nfs/dbraw/zinc/23/82/19/555238219.db2.gz CHZYMEFMQFXKCP-QFIPXVFZSA-N 1 0 485.606 2.426 50 0 JEAARO CN(C1CCCCC1)S(=O)(=O)c1ccccc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000009514298 555304795 /nfs/dbraw/zinc/30/47/95/555304795.db2.gz UBQHNKBQRUTKSU-UHFFFAOYSA-N 1 0 450.590 2.325 50 0 JEAARO CC[NH+](CC)CCSc1nc(-c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000009517581 555310428 /nfs/dbraw/zinc/31/04/28/555310428.db2.gz OBSHKTFATZXISD-UHFFFAOYSA-N 1 0 459.572 2.145 50 0 JEAARO O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000009530042 555324562 /nfs/dbraw/zinc/32/45/62/555324562.db2.gz UCQAUDDDXOSYLX-WMQCIHAUSA-N 1 0 476.668 2.290 50 0 JEAARO CCN(C(=O)C[N@@H+]1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009671893 555392696 /nfs/dbraw/zinc/39/26/96/555392696.db2.gz QHYVPMIFQFHTLI-QGZVFWFLSA-N 1 0 453.568 2.419 50 0 JEAARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 ZINC000009584818 555393986 /nfs/dbraw/zinc/39/39/86/555393986.db2.gz SQNOUOBOWFPCDM-KDURUIRLSA-N 1 0 464.632 2.224 50 0 JEAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 ZINC000009672472 555394702 /nfs/dbraw/zinc/39/47/02/555394702.db2.gz QLFWMPSAGMYZAS-UHFFFAOYSA-N 1 0 456.981 2.200 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCCN(CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)CC2)cc1 ZINC000009604561 555431535 /nfs/dbraw/zinc/43/15/35/555431535.db2.gz SMKHRUQYYCGLGV-UHFFFAOYSA-N 1 0 484.666 2.472 50 0 JEAARO Cc1cccc(Cn2c(N3CC[NH+](Cc4cccc(C)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009714224 555442727 /nfs/dbraw/zinc/44/27/27/555442727.db2.gz YSDUMCJJCJGOLQ-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)CC1 ZINC000009714343 555443136 /nfs/dbraw/zinc/44/31/36/555443136.db2.gz QPEUDFOKQIIYQY-GOSISDBHSA-N 1 0 450.561 2.238 50 0 JEAARO Cn1c2nc(N3CC[NH+](CCCc4ccccc4)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000009714349 555443218 /nfs/dbraw/zinc/44/32/18/555443218.db2.gz ZZGFOFYTDRCLOG-UHFFFAOYSA-N 1 0 476.556 2.366 50 0 JEAARO Cn1c2nc(N3CC[NH+](CCCc4ccccc4)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000009714500 555443918 /nfs/dbraw/zinc/44/39/18/555443918.db2.gz IYCJSARLGSOPMO-UHFFFAOYSA-N 1 0 472.593 2.421 50 0 JEAARO Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCCC2)CC1 ZINC000009722762 555454435 /nfs/dbraw/zinc/45/44/35/555454435.db2.gz RZSMASPGMAHDDQ-VOTSOKGWSA-N 1 0 462.572 2.359 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N(C)C)cc2c1=O ZINC000009724107 555456219 /nfs/dbraw/zinc/45/62/19/555456219.db2.gz XQGZCDWQYWYATF-QGZVFWFLSA-N 1 0 462.616 2.173 50 0 JEAARO CCCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@@H]2C[NH+]2CCOCC2)cc1 ZINC000013510746 555482749 /nfs/dbraw/zinc/48/27/49/555482749.db2.gz ATZAZPYAUVYFQA-OZXSUGGESA-N 1 0 473.614 2.120 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc3ccccc3o1)CC2 ZINC000019851793 555511248 /nfs/dbraw/zinc/51/12/48/555511248.db2.gz QTZLLEJGPUQDNQ-KRWDZBQOSA-N 1 0 479.533 2.297 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013576287 555515306 /nfs/dbraw/zinc/51/53/06/555515306.db2.gz PZBBIBNGFNMMLT-IMIIHFCZSA-N 1 0 476.508 2.307 50 0 JEAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000013815085 555629090 /nfs/dbraw/zinc/62/90/90/555629090.db2.gz YJOVIDPWQILJHJ-XVIHEJCXSA-N 1 0 480.952 2.456 50 0 JEAARO CN1C(=O)N(C)C(=O)C(Cc2ccc(Cl)cc2)(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000020112718 555650284 /nfs/dbraw/zinc/65/02/84/555650284.db2.gz HDYYRAUQQZSBHN-ZWKOTPCHSA-N 1 0 482.968 2.200 50 0 biogenic JEAARO COc1cc2c(cc1OC)[C@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000020114195 555651742 /nfs/dbraw/zinc/65/17/42/555651742.db2.gz QOUNADHOEDLQMX-XZOQPEGZSA-N 1 0 486.638 2.430 50 0 JEAARO COc1cc2c(cc1OC)[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000020114193 555651836 /nfs/dbraw/zinc/65/18/36/555651836.db2.gz QOUNADHOEDLQMX-DHIUTWEWSA-N 1 0 486.638 2.430 50 0 JEAARO COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020153418 555672376 /nfs/dbraw/zinc/67/23/76/555672376.db2.gz QVEZBPQYKKLAIX-IZZNHLLZSA-N 1 0 492.620 2.294 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccco1)[NH+]1CCCC1)n2C ZINC000014047943 555674784 /nfs/dbraw/zinc/67/47/84/555674784.db2.gz WHVANWODEFXIIS-HXUWFJFHSA-N 1 0 473.599 2.303 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@@H](c1cccc(F)c1)[NH+](C)C)n2C ZINC000014072518 555679535 /nfs/dbraw/zinc/67/95/35/555679535.db2.gz TYQRSECHORADKR-NRFANRHFSA-N 1 0 475.590 2.314 50 0 JEAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1nnc(Cc2ccc3c(c2)OCO3)o1 ZINC000020177366 555683088 /nfs/dbraw/zinc/68/30/88/555683088.db2.gz FBCRHUDPYABGAF-UHFFFAOYSA-N 1 0 463.538 2.327 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NCC[N@H+](C)Cc3ccccc3)C(C)C)ccc21 ZINC000020232160 555722168 /nfs/dbraw/zinc/72/21/68/555722168.db2.gz LINSHGRKOWCPLG-XMMPIXPASA-N 1 0 486.638 2.147 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000020235483 555728103 /nfs/dbraw/zinc/72/81/03/555728103.db2.gz XWEOJSSIAJTPPS-QHCPKHFHSA-N 1 0 468.573 2.373 50 0 JEAARO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 ZINC000014238067 555740232 /nfs/dbraw/zinc/74/02/32/555740232.db2.gz BYHUYIDPJQFFGA-MRXNPFEDSA-N 1 0 465.597 2.093 50 0 JEAARO COc1ccccc1C(=O)NCCCN1CC[NH+](CCCNC(=O)c2ccccc2OC)CC1 ZINC000020274733 555749760 /nfs/dbraw/zinc/74/97/60/555749760.db2.gz AZRWIHXEMWUWFS-UHFFFAOYSA-N 1 0 468.598 2.261 50 0 JEAARO Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)CCc3c(C)nc4c(c3C)c(=O)n(C)c(=O)n4C)C2)cc1 ZINC000020284099 555753380 /nfs/dbraw/zinc/75/33/80/555753380.db2.gz RZVUSHQSOAWYOC-OAQYLSRUSA-N 1 0 477.609 2.128 50 0 JEAARO Cc1ccc(C)c(Cn2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020354937 555782405 /nfs/dbraw/zinc/78/24/05/555782405.db2.gz ULOWKONYPJALDB-UHFFFAOYSA-N 1 0 472.593 2.406 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000020354953 555782501 /nfs/dbraw/zinc/78/25/01/555782501.db2.gz TUZXIWWGHCGNOH-UHFFFAOYSA-N 1 0 472.593 2.374 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2C[C@H]1C ZINC000020529186 555794271 /nfs/dbraw/zinc/79/42/71/555794271.db2.gz VAYTUMIEENTFCI-LJQANCHMSA-N 1 0 498.649 2.385 50 0 JEAARO C[C@H](c1ccccc1)[N@@H+]1CC[C@@H](CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)C1 ZINC000020530522 555797702 /nfs/dbraw/zinc/79/77/02/555797702.db2.gz WNGAMVAVQLBYSK-RTWAWAEBSA-N 1 0 476.629 2.008 50 0 JEAARO COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N3CC[C@H]([NH+](C)C)C3)c21 ZINC000011783309 555814276 /nfs/dbraw/zinc/81/42/76/555814276.db2.gz RVGXZOVXJKEVHB-SFHVURJKSA-N 1 0 450.543 2.479 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000014519769 555816327 /nfs/dbraw/zinc/81/63/27/555816327.db2.gz SVKOVMZWDLKEPY-OAQYLSRUSA-N 1 0 457.600 2.324 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000020566805 555820751 /nfs/dbraw/zinc/82/07/51/555820751.db2.gz ZXWNEDKHSDGJBB-ZVHHKXRTSA-N 1 0 469.925 2.340 50 0 JEAARO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(Cc2ccccn2)C(=O)N3CCCOC)CC1 ZINC000014534157 555822664 /nfs/dbraw/zinc/82/26/64/555822664.db2.gz NMSOOMHTJIYOCT-UHFFFAOYSA-N 1 0 487.601 2.338 50 0 JEAARO O=C(NC[C@H]1COCCO1)c1ccc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000011788850 555823235 /nfs/dbraw/zinc/82/32/35/555823235.db2.gz MQFXGEYSZDUBLE-IBGZPJMESA-N 1 0 495.498 2.023 50 0 JEAARO O=C(NC[C@@H]1COCCO1)c1ccc(C[NH+]2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O ZINC000011788849 555823337 /nfs/dbraw/zinc/82/33/37/555823337.db2.gz MQFXGEYSZDUBLE-LJQANCHMSA-N 1 0 495.498 2.023 50 0 JEAARO COC(=O)CN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cccc(O)c3)CC2)C1=O ZINC000014538196 555827652 /nfs/dbraw/zinc/82/76/52/555827652.db2.gz QHQIPZLVEWUAQZ-UHFFFAOYSA-N 1 0 481.549 2.415 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(C)C2=O ZINC000021874380 555856855 /nfs/dbraw/zinc/85/68/55/555856855.db2.gz PYUHBOVCNWMLPJ-UQBPGWFLSA-N 1 0 472.634 2.171 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCCN4CCCC4=O)CC3)cc2)CC1 ZINC000012149582 555921611 /nfs/dbraw/zinc/92/16/11/555921611.db2.gz LYQZTCIEDKOUOS-UHFFFAOYSA-N 1 0 485.629 2.172 50 0 JEAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(OCCO)cc2)CC3)c(C)c1 ZINC000012160715 555930913 /nfs/dbraw/zinc/93/09/13/555930913.db2.gz DMNRPHLLJOUHKB-UHFFFAOYSA-N 1 0 463.582 2.297 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N1CCC([NH+]3CCCCC3)CC1)N2C(C)=O ZINC000015775917 555995356 /nfs/dbraw/zinc/99/53/56/555995356.db2.gz CESPXTBWPNUWHP-DEOSSOPVSA-N 1 0 490.670 2.472 50 0 JEAARO C[NH+](C)CC(=O)N1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2)CC1 ZINC000012536227 556009252 /nfs/dbraw/zinc/00/92/52/556009252.db2.gz FTHDRXHSDJLXOK-UHFFFAOYSA-N 1 0 498.527 2.352 50 0 JEAARO CCn1c(=O)c(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c(C)n(-c2ccccc2)c1=O ZINC000015863302 556037571 /nfs/dbraw/zinc/03/75/71/556037571.db2.gz LGUIBNRDJKOYGI-UHFFFAOYSA-N 1 0 467.614 2.146 50 0 JEAARO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccc(F)cc1)N1CC[NH2+]CC1 ZINC000015864305 556039412 /nfs/dbraw/zinc/03/94/12/556039412.db2.gz ZGJRLOHMBFFAOM-UHFFFAOYSA-N 1 0 470.364 2.211 50 0 JEAARO CC(=O)c1ccc(N2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)c(F)c1 ZINC000023674256 556082880 /nfs/dbraw/zinc/08/28/80/556082880.db2.gz FJBSDRNQCDHLOM-UHFFFAOYSA-N 1 0 460.594 2.302 50 0 JEAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016009838 556108656 /nfs/dbraw/zinc/10/86/56/556108656.db2.gz CGJBTXKHANZNPI-VGHKVXAASA-N 1 0 487.343 2.492 50 0 JEAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016011470 556110631 /nfs/dbraw/zinc/11/06/31/556110631.db2.gz UCWNZINQGKHXGV-YQYRJILISA-N 1 0 487.343 2.180 50 0 JEAARO COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc(OC)c1 ZINC000017042503 556209013 /nfs/dbraw/zinc/20/90/13/556209013.db2.gz CVWLZWYHWHZVNJ-PXDATVDWSA-N 1 0 464.522 2.486 50 0 JEAARO COCCCN(C(=O)C[N@@H+]1CCC[C@@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013032138 556230543 /nfs/dbraw/zinc/23/05/43/556230543.db2.gz MJXORZRKLCZFAX-LJQANCHMSA-N 1 0 497.621 2.435 50 0 JEAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1sccc1S(=O)(=O)N1CCCC1 ZINC000025863441 556237613 /nfs/dbraw/zinc/23/76/13/556237613.db2.gz CZOAUZNCCZXWJD-UHFFFAOYSA-N 1 0 462.641 2.475 50 0 JEAARO COCCN(C(=O)C[NH2+][C@@H](C)c1cccc(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013039298 556239843 /nfs/dbraw/zinc/23/98/43/556239843.db2.gz MBQADVLOCQMGHW-INIZCTEOSA-N 1 0 485.972 2.151 50 0 JEAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000032809833 556499646 /nfs/dbraw/zinc/49/96/46/556499646.db2.gz MIKMCZYNDFSWBD-MRXNPFEDSA-N 1 0 454.497 2.406 50 0 JEAARO COC(=O)C[C@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000032870787 556517886 /nfs/dbraw/zinc/51/78/86/556517886.db2.gz AVGWMXOEZKDHBW-IBGZPJMESA-N 1 0 468.510 2.365 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O ZINC000055560062 563206040 /nfs/dbraw/zinc/20/60/40/563206040.db2.gz OQIFEGYZIUMSEZ-UHFFFAOYSA-N 1 0 458.566 2.378 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O ZINC000055557016 569592156 /nfs/dbraw/zinc/59/21/56/569592156.db2.gz LJKQDHPYTBJOII-UHFFFAOYSA-N 1 0 464.957 2.447 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000056952775 569593410 /nfs/dbraw/zinc/59/34/10/569593410.db2.gz ALARQBBYCNWXKR-UHFFFAOYSA-N 1 0 464.957 2.447 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(N3CC[NH+](C4CC4)CC3)cc2)cc1 ZINC000062620870 569613371 /nfs/dbraw/zinc/61/33/71/569613371.db2.gz BBBHHJGXQXYXMS-UHFFFAOYSA-N 1 0 485.610 2.189 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@H](CC)n2c3ccccc3c3cnn(C)c(=O)c32)CC1 ZINC000064787539 569627861 /nfs/dbraw/zinc/62/78/61/569627861.db2.gz HPHCWRTXFYXTPT-NRFANRHFSA-N 1 0 452.603 2.373 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C(C)C)ccc21 ZINC000033834485 569636202 /nfs/dbraw/zinc/63/62/02/569636202.db2.gz NRBVDYJVKBPRMM-YDIMBITNSA-N 1 0 492.686 2.383 50 0 JEAARO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)C(C)C)CC3)n2)CC1 ZINC000034677787 569642054 /nfs/dbraw/zinc/64/20/54/569642054.db2.gz BQJHSLNBSVFPMO-XMMPIXPASA-N 1 0 469.630 2.334 50 0 JEAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025281 569650546 /nfs/dbraw/zinc/65/05/46/569650546.db2.gz WQHPZSGNAFTNOY-UHFFFAOYSA-N 1 0 489.642 2.356 50 0 JEAARO CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1 ZINC000065025292 569650858 /nfs/dbraw/zinc/65/08/58/569650858.db2.gz BQEDPPWFCXWAQE-FQEVSTJZSA-N 1 0 487.626 2.153 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC3)c2)cc1C ZINC000065025287 569650874 /nfs/dbraw/zinc/65/08/74/569650874.db2.gz JJDZRGLUOATIFU-UHFFFAOYSA-N 1 0 457.600 2.453 50 0 JEAARO Cc1ccc(-c2ncc3c(=O)n(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)c(=O)n(C)c3n2)cc1 ZINC000065057211 569654333 /nfs/dbraw/zinc/65/43/33/569654333.db2.gz UGECLSSSZALXIM-UHFFFAOYSA-N 1 0 498.587 2.246 50 0 JEAARO C[C@H](C(=O)NCCCN1CC[NH+](C)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062274 569655771 /nfs/dbraw/zinc/65/57/71/569655771.db2.gz CWHZVBWBUORPBD-INIZCTEOSA-N 1 0 477.096 2.192 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc3c(c2)OCO3)cc1 ZINC000065074665 569657306 /nfs/dbraw/zinc/65/73/06/569657306.db2.gz PYRUWQPABWCPGJ-UHFFFAOYSA-N 1 0 456.568 2.039 50 0 biogenic JEAARO CCOC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@@H]1c1ccc(CC)cc1 ZINC000067205219 569677856 /nfs/dbraw/zinc/67/78/56/569677856.db2.gz IUVVIMBFJADWFK-HSZRJFAPSA-N 1 0 497.640 2.226 50 0 JEAARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@@H]1c1cccc(Br)c1 ZINC000067286216 569683906 /nfs/dbraw/zinc/68/39/06/569683906.db2.gz RBYLCYXBFPASHK-GOSISDBHSA-N 1 0 451.365 2.258 50 0 JEAARO CCOc1ccc(NC(=O)c2cnc(N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)nc2N)cc1 ZINC000067336506 569687669 /nfs/dbraw/zinc/68/76/69/569687669.db2.gz DLPOKCVFJFLUTL-UHFFFAOYSA-N 1 0 467.574 2.020 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCC(C)CC1 ZINC000035399014 569689361 /nfs/dbraw/zinc/68/93/61/569689361.db2.gz LYCRLTDISGGZAX-NRFANRHFSA-N 1 0 490.670 2.377 50 0 JEAARO COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)cc(OC)c1OC ZINC000035421882 569692438 /nfs/dbraw/zinc/69/24/38/569692438.db2.gz JETFVVQOFWODGY-UHFFFAOYSA-N 1 0 459.518 2.316 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)C(=O)Nc2ccccc2N2CCc3sccc3C2)CC1 ZINC000069413675 569692846 /nfs/dbraw/zinc/69/28/46/569692846.db2.gz IPDAJRFKPBIOOO-UHFFFAOYSA-N 1 0 455.628 2.393 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)o2)CC1 ZINC000035423394 569692964 /nfs/dbraw/zinc/69/29/64/569692964.db2.gz RJFVYJYNNSBFSO-UHFFFAOYSA-N 1 0 462.554 2.048 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)o2)CC1 ZINC000035423409 569692994 /nfs/dbraw/zinc/69/29/94/569692994.db2.gz OAMPNAFEMYJWKA-UHFFFAOYSA-N 1 0 476.581 2.438 50 0 JEAARO COc1cc(-c2cc3n(n2)c(=O)c(CCC(=O)NCC[NH+]2CCCC2)c(C)n3C)cc(OC)c1OC ZINC000035448966 569696600 /nfs/dbraw/zinc/69/66/00/569696600.db2.gz ROAQOUCQOCMPOT-UHFFFAOYSA-N 1 0 497.596 2.179 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)C1 ZINC000035455000 569697668 /nfs/dbraw/zinc/69/76/68/569697668.db2.gz LSKUGMXZXVZTSL-KRWDZBQOSA-N 1 0 494.683 2.239 50 0 JEAARO CCn1c(N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccccc4C)CC3)C2)cc(=O)n(C)c1=O ZINC000035455376 569697682 /nfs/dbraw/zinc/69/76/82/569697682.db2.gz JQCKSIGLPOMSRL-HSZRJFAPSA-N 1 0 481.641 2.120 50 0 JEAARO CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2[C@@H]1CC(=O)NCC[NH+](C)C ZINC000035559734 569703959 /nfs/dbraw/zinc/70/39/59/569703959.db2.gz RQDFQAUQPBSZQD-QFIPXVFZSA-N 1 0 472.611 2.309 50 0 JEAARO COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCCN4CC[NH+](C)CC4)CC3)[nH]c2c1 ZINC000035561995 569704572 /nfs/dbraw/zinc/70/45/72/569704572.db2.gz DGJGPRSDTUTNIJ-UHFFFAOYSA-N 1 0 455.603 2.173 50 0 JEAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@H](c3ccccc3)N3CCS(=O)(=O)CC3)CC2)c1 ZINC000084210757 569708922 /nfs/dbraw/zinc/70/89/22/569708922.db2.gz FDTGIVGWRLHNJS-SANMLTNESA-N 1 0 498.693 2.485 50 0 JEAARO C[C@@H](CNC(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000089901035 569720339 /nfs/dbraw/zinc/72/03/39/569720339.db2.gz PPMLZXDJUSEYGY-SFHVURJKSA-N 1 0 457.541 2.237 50 0 JEAARO CC(C)(C)CC(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926325 569729552 /nfs/dbraw/zinc/72/95/52/569729552.db2.gz NRFQRZFSAAMACB-UHFFFAOYSA-N 1 0 466.630 2.173 50 0 JEAARO CCN1C2=C(C(=O)N(CC(=O)NCC[NH+](C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035967133 569738709 /nfs/dbraw/zinc/73/87/09/569738709.db2.gz NNLSEIIQBNNZEZ-DEOSSOPVSA-N 1 0 477.565 2.339 50 0 JEAARO Cc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2ccccc2C)CC3)c1 ZINC000035987079 569743320 /nfs/dbraw/zinc/74/33/20/569743320.db2.gz IWPDOQMDIFXLGZ-DEOSSOPVSA-N 1 0 492.620 2.455 50 0 JEAARO O=C1Nc2c(cccc2Cl)[C@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000098085950 569750344 /nfs/dbraw/zinc/75/03/44/569750344.db2.gz SXLZIZRXZLWQEQ-XYAPKKICSA-N 1 0 481.936 2.188 50 0 JEAARO COc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000100199519 569755153 /nfs/dbraw/zinc/75/51/53/569755153.db2.gz XWSBPBHVDIWQEH-FQEVSTJZSA-N 1 0 477.970 2.423 50 0 JEAARO CCCCN(C(=O)CN1CC[NH+](CC2CCCCC2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000040158304 569821960 /nfs/dbraw/zinc/82/19/60/569821960.db2.gz QVHRCAPMCDSONE-UHFFFAOYSA-N 1 0 476.666 2.106 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]21 ZINC000169712910 569871579 /nfs/dbraw/zinc/87/15/79/569871579.db2.gz DEFJFUFALZXFTQ-IBSUQTTCSA-N 1 0 478.574 2.347 50 0 JEAARO CCCC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000239425841 570051907 /nfs/dbraw/zinc/05/19/07/570051907.db2.gz VIYXAYCNUJJQSP-TVAKPTGDSA-N 1 0 484.593 2.422 50 0 JEAARO COC(=O)c1cc(C)sc1N1C(=O)[C@@H]2C[NH2+][C@]3(C(=O)Nc4ccc(Br)cc43)[C@H]2C1=O ZINC000244998775 570054535 /nfs/dbraw/zinc/05/45/35/570054535.db2.gz KSVQAJLAFJINBI-GIQGCJHYSA-N 1 0 490.335 2.162 50 0 JEAARO COc1ccc(N2C(=O)[C@@H]3[C@@H]4CCCN4[C@@]4(C(=O)Nc5ccc(F)cc54)[C@H]3C2=O)cc1OC ZINC000245226173 570055031 /nfs/dbraw/zinc/05/50/31/570055031.db2.gz JSTPPTPAHRUDNT-FROCWPDGSA-N 1 0 451.454 2.274 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)C1 ZINC000245257860 570060735 /nfs/dbraw/zinc/06/07/35/570060735.db2.gz FDTOURZIXDDJIL-IRXDYDNUSA-N 1 0 465.645 2.330 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000248322499 570077566 /nfs/dbraw/zinc/07/75/66/570077566.db2.gz WLSNEQRAVQHCFH-VOFKYMGDSA-N 1 0 493.585 2.322 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000252549428 570083339 /nfs/dbraw/zinc/08/33/39/570083339.db2.gz REQQXXMYGWINDI-XUVXKRRUSA-N 1 0 472.586 2.142 50 0 JEAARO C[NH+]1CCC(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@@H](c3ccc(Cl)cc3)C4)CC2)CC1 ZINC000263617352 570173133 /nfs/dbraw/zinc/17/31/33/570173133.db2.gz NJACRVHMEVXKHO-OAQYLSRUSA-N 1 0 487.004 2.266 50 0 JEAARO C[NH+]1CCC(NC(=O)C2CCN(C(=O)c3nnn4c3CO[C@H](c3ccc(Cl)cc3)C4)CC2)CC1 ZINC000263617351 570173160 /nfs/dbraw/zinc/17/31/60/570173160.db2.gz NJACRVHMEVXKHO-NRFANRHFSA-N 1 0 487.004 2.266 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CCCC4)CC3)cc2)CC1 ZINC000299761129 570174670 /nfs/dbraw/zinc/17/46/70/570174670.db2.gz RXPIUBDRRNUFFC-UHFFFAOYSA-N 1 0 457.619 2.255 50 0 JEAARO Cc1ccccc1[C@]1(CC(=O)N2CCN(Cc3ccccc3)CC2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000299772020 570175971 /nfs/dbraw/zinc/17/59/71/570175971.db2.gz XUYNRQLWCISYIY-NDEPHWFRSA-N 1 0 476.621 2.288 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCCC[C@H]3c3nccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789224 570176802 /nfs/dbraw/zinc/17/68/02/570176802.db2.gz UPMIBJMBQSLILF-HFZDXXHNSA-N 1 0 481.597 2.131 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000334159534 570184614 /nfs/dbraw/zinc/18/46/14/570184614.db2.gz SZJRKITVRBMKNW-NJDAHSKKSA-N 1 0 486.613 2.328 50 0 JEAARO COc1ccccc1CCN1C(=O)N[C@H](CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C1=O ZINC000334159563 570184631 /nfs/dbraw/zinc/18/46/31/570184631.db2.gz YZUWTDHXIVMNAW-PWRODBHTSA-N 1 0 456.587 2.319 50 0 JEAARO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000002958988 194180677 /nfs/dbraw/zinc/18/06/77/194180677.db2.gz YMIGWVNCQSKKHU-WOJBJXKFSA-N 1 0 462.641 2.457 50 0 JEAARO COc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCC[NH+](C)C)c(OC)c1 ZINC000003670438 194358252 /nfs/dbraw/zinc/35/82/52/194358252.db2.gz FLMRJSLHCCWUAW-NRFANRHFSA-N 1 0 493.358 2.341 50 0 JEAARO COCCn1c(=O)[nH]c2cc(C(=O)NCC[NH+]3CCC(Cc4ccccc4)CC3)ccc2c1=O ZINC000004791783 194399976 /nfs/dbraw/zinc/39/99/76/194399976.db2.gz YUJQQVCRFXVIDZ-UHFFFAOYSA-N 1 0 464.566 2.021 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)c2)CC1 ZINC000009860337 195000667 /nfs/dbraw/zinc/00/06/67/195000667.db2.gz ZXFORSPIMMWTSB-RTBURBONSA-N 1 0 450.630 2.219 50 0 JEAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000009861550 195001808 /nfs/dbraw/zinc/00/18/08/195001808.db2.gz DDNCBZHYDCVCIV-NRFANRHFSA-N 1 0 488.610 2.123 50 0 JEAARO CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2OC(C)=O ZINC000012878393 195167288 /nfs/dbraw/zinc/16/72/88/195167288.db2.gz NBSGWPHGOSGHFG-ZQMNTZRJSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H](CS(=O)(=O)Cc1ccccc1C)N2 ZINC000020680455 195204104 /nfs/dbraw/zinc/20/41/04/195204104.db2.gz LIFXAMUHTFIVFL-JOCHJYFZSA-N 1 0 472.611 2.414 50 0 JEAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N([C@H](C)c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000020758448 195216742 /nfs/dbraw/zinc/21/67/42/195216742.db2.gz KNXFSFGRVXVEOJ-SMIMCYAMSA-N 1 0 480.952 2.396 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000020760248 195217534 /nfs/dbraw/zinc/21/75/34/195217534.db2.gz KCYWLJXGKNZHBW-CQAGSAPUSA-N 1 0 458.518 2.168 50 0 biogenic JEAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCN3CC[NH+](CC)CC3)CC2)c2ccccc2O1 ZINC000020902406 195241613 /nfs/dbraw/zinc/24/16/13/195241613.db2.gz SRTUIBSWSBNZCY-OAQYLSRUSA-N 1 0 457.619 2.250 50 0 JEAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)c2cc(C)ccc2O1 ZINC000020902443 195241718 /nfs/dbraw/zinc/24/17/18/195241718.db2.gz GIRFDSGDTMTSSV-NRFANRHFSA-N 1 0 457.619 2.168 50 0 JEAARO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(C)cc1)CC2 ZINC000020996138 195264502 /nfs/dbraw/zinc/26/45/02/195264502.db2.gz RYCRGRKCYXMKNG-NRFANRHFSA-N 1 0 467.566 2.391 50 0 JEAARO CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000021052366 195272746 /nfs/dbraw/zinc/27/27/46/195272746.db2.gz SKSGBZQQOPYMTO-OAQYLSRUSA-N 1 0 464.657 2.380 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCCC[C@H]4C)nc(C)n3n2)cc1 ZINC000021525922 195304745 /nfs/dbraw/zinc/30/47/45/195304745.db2.gz CILIHSJLWFJJOI-QGZVFWFLSA-N 1 0 452.559 2.256 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCC[C@H](C)C4)nc(C)n3n2)cc1 ZINC000021525928 195304756 /nfs/dbraw/zinc/30/47/56/195304756.db2.gz JLROEZUCUVERCD-KRWDZBQOSA-N 1 0 452.559 2.113 50 0 JEAARO O=C1CCCc2cc(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)ccc2N1 ZINC000021888095 195325533 /nfs/dbraw/zinc/32/55/33/195325533.db2.gz JOUAWFUSCVIHGQ-UHFFFAOYSA-N 1 0 456.612 2.448 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)CN2c3ccc(S(=O)(=O)N4CCCCC4)cc3CCC2=O)C1 ZINC000021928223 195335024 /nfs/dbraw/zinc/33/50/24/195335024.db2.gz GVWFCLCVXVIIRX-FQEVSTJZSA-N 1 0 490.670 2.379 50 0 JEAARO O=C(CC[NH+]1CCC(C(=O)c2ccc3c(c2)NC(=O)CO3)CC1)N1CCN(c2ccccn2)CC1 ZINC000058227327 195374653 /nfs/dbraw/zinc/37/46/53/195374653.db2.gz KBWRZZCCXRDRMQ-UHFFFAOYSA-N 1 0 477.565 2.046 50 0 JEAARO Cc1ccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccs2)CC3)cc1 ZINC000096274958 130007961 /nfs/dbraw/zinc/00/79/61/130007961.db2.gz IPESZQXWQJWMJL-HXUWFJFHSA-N 1 0 484.622 2.208 50 0 JEAARO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020518358 518344041 /nfs/dbraw/zinc/34/40/41/518344041.db2.gz JBSPXJAOOCZBFC-NRGSMNHXSA-N 1 0 494.935 2.042 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCCC[NH+]3CCCCC3)CC2)cc1 ZINC000033254642 519730248 /nfs/dbraw/zinc/73/02/48/519730248.db2.gz OZIAISONBQIPGL-UHFFFAOYSA-N 1 0 464.632 2.428 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc(-c4noc(C)n4)cs3)C2)CC1 ZINC000033279232 519856278 /nfs/dbraw/zinc/85/62/78/519856278.db2.gz BMLMAUBHIUMFRK-INIZCTEOSA-N 1 0 467.617 2.061 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)CC1 ZINC000064959766 519858059 /nfs/dbraw/zinc/85/80/59/519858059.db2.gz LMUMQWJUSJYWQU-UHFFFAOYSA-N 1 0 466.630 2.385 50 0 JEAARO CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H](c2cccc(OC)c2)[NH+](CC)CC)c1=O ZINC000022700826 520831088 /nfs/dbraw/zinc/83/10/88/520831088.db2.gz MYBURLQDRGPTPP-QFIPXVFZSA-N 1 0 452.555 2.391 50 0 JEAARO CC1CCN(S(=O)(=O)c2ccc3[nH]c(=O)cc(C(=O)NCCC[NH+]4CCCC4)c3c2)CC1 ZINC000008662024 521032393 /nfs/dbraw/zinc/03/23/93/521032393.db2.gz WACGPNVNQWLTNR-UHFFFAOYSA-N 1 0 460.600 2.164 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@H](O)COc2cccc(OC)c2)cc1 ZINC000012218200 522031184 /nfs/dbraw/zinc/03/11/84/522031184.db2.gz NPSZGEWGEGNLEX-RTWAWAEBSA-N 1 0 456.539 2.392 50 0 JEAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033033947 522214612 /nfs/dbraw/zinc/21/46/12/522214612.db2.gz JKYNWVFZVRBRFL-MRXNPFEDSA-N 1 0 473.599 2.384 50 0 JEAARO CCn1c2c(ccn2CC(=O)NCC2CC[NH+](Cc3ccccc3C)CC2)c(=O)n(CC)c1=O ZINC000065030883 523254753 /nfs/dbraw/zinc/25/47/53/523254753.db2.gz PZMLWDWJADBFNN-UHFFFAOYSA-N 1 0 465.598 2.341 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH+]3CCC(N4CCOCC4)CC3)CC2)cc1 ZINC000012244340 523690561 /nfs/dbraw/zinc/69/05/61/523690561.db2.gz FHZFXWGMZPCKFU-SANMLTNESA-N 1 0 498.668 2.159 50 0 JEAARO C[NH+]1CCC(N2CCN(C(=O)CC[C@H]3CCCN(c4cc(NC5CC5)ncn4)C3)CC2)CC1 ZINC000065245299 523769961 /nfs/dbraw/zinc/76/99/61/523769961.db2.gz PZKSKDIEDSYMHF-HXUWFJFHSA-N 1 0 455.651 2.286 50 0 JEAARO C[NH+]1CCN(CCN2C(=O)c3ccc(-c4ccco4)n3C[C@@]2(C)C(=O)NC2CCCC2)CC1 ZINC000021864229 523902275 /nfs/dbraw/zinc/90/22/75/523902275.db2.gz NAJDJHUJZQTZGY-VWLOTQADSA-N 1 0 453.587 2.269 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2ccc(NC(=O)c3nnc(COc4ccc(F)cc4)s3)cc2)CC1 ZINC000033032339 523903602 /nfs/dbraw/zinc/90/36/02/523903602.db2.gz HZVJKGULBCUUPF-UHFFFAOYSA-N 1 0 498.584 2.486 50 0 JEAARO COCCNC(=O)c1cc(NS(=O)(=O)c2cc(C)c(C)cc2C)ccc1N1CC[NH2+]CC1 ZINC000033121254 523922035 /nfs/dbraw/zinc/92/20/35/523922035.db2.gz GFPSVSSWUDCWHN-UHFFFAOYSA-N 1 0 460.600 2.198 50 0 JEAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(CC)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033451 524015634 /nfs/dbraw/zinc/01/56/34/524015634.db2.gz ZYYAKEYMPRIJOM-UHFFFAOYSA-N 1 0 485.654 2.237 50 0 JEAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033700 524015929 /nfs/dbraw/zinc/01/59/29/524015929.db2.gz PMKNPZLXLOYRFY-FQEVSTJZSA-N 1 0 472.611 2.368 50 0 JEAARO COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc(F)cc3)C[C@H](C(=O)NCCO)C2)cc1OC ZINC000014750063 524042156 /nfs/dbraw/zinc/04/21/56/524042156.db2.gz ICRHOPNGPJAORR-ZWKOTPCHSA-N 1 0 459.518 2.028 50 0 JEAARO COc1ccccc1C(=O)N1CCN(CCOc2cccc(C[N@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000012327084 524344242 /nfs/dbraw/zinc/34/42/42/524344242.db2.gz JVISKVRPAHCXRT-QFIPXVFZSA-N 1 0 480.609 2.242 50 0 JEAARO COc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)C2=O)cc1 ZINC000019890093 524389638 /nfs/dbraw/zinc/38/96/38/524389638.db2.gz XWSBPBHVDIWQEH-HXUWFJFHSA-N 1 0 477.970 2.423 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4ccccc4)C3)CC2)c1 ZINC000048339856 524874021 /nfs/dbraw/zinc/87/40/21/524874021.db2.gz MSJKBUGUHNQAMA-OAQYLSRUSA-N 1 0 487.622 2.449 50 0 JEAARO Cc1ccc(N(CC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N(C)C)cc1 ZINC000033269475 524892576 /nfs/dbraw/zinc/89/25/76/524892576.db2.gz UPVGBXNZZYHWDS-UHFFFAOYSA-N 1 0 491.633 2.075 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033777 525078809 /nfs/dbraw/zinc/07/88/09/525078809.db2.gz ZTLMIAQVNXMHHB-UHFFFAOYSA-N 1 0 462.572 2.052 50 0 JEAARO COc1ccc([C@@H](CNC(=O)CCc2nc3cc(S(=O)(=O)N(C)C)ccc3n2C)[NH+](C)C)cc1 ZINC000012525628 525182645 /nfs/dbraw/zinc/18/26/45/525182645.db2.gz ROOGCQZWLZHSTK-JOCHJYFZSA-N 1 0 487.626 2.184 50 0 JEAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCC4)C3)s2)cc1 ZINC000033263289 525261257 /nfs/dbraw/zinc/26/12/57/525261257.db2.gz HMMHEGMEQWFCBY-KRWDZBQOSA-N 1 0 470.599 2.163 50 0 JEAARO Cc1ccccc1[C@@]1(CC(=O)N2CCC([N@@H+]3CCNC(=O)CC3)CC2)CC(=O)N(C2CCCC2)C1=O ZINC000014988004 525396462 /nfs/dbraw/zinc/39/64/62/525396462.db2.gz JCBUQQXLMVYYGU-MUUNZHRXSA-N 1 0 494.636 2.137 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033688 525592729 /nfs/dbraw/zinc/59/27/29/525592729.db2.gz GJYFTWUKYBFQHY-FQEVSTJZSA-N 1 0 472.611 2.423 50 0 JEAARO COc1cccc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)c1 ZINC000014745907 525935778 /nfs/dbraw/zinc/93/57/78/525935778.db2.gz ZZARBECSKLQQSZ-UHFFFAOYSA-N 1 0 450.539 2.022 50 0 JEAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022790455 526055787 /nfs/dbraw/zinc/05/57/87/526055787.db2.gz GVMZLEWJVAGVNJ-HXUWFJFHSA-N 1 0 480.634 2.352 50 0 JEAARO O=C(CC[N@@H+]1CCC[C@H](CN2CCN(c3ccccn3)CC2)C1)N1CCN(c2ccccn2)CC1 ZINC000069946435 526485499 /nfs/dbraw/zinc/48/54/99/526485499.db2.gz UAQITSYGJCWKQK-DEOSSOPVSA-N 1 0 477.657 2.050 50 0 JEAARO O=C(NC[C@@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033657 526520496 /nfs/dbraw/zinc/52/04/96/526520496.db2.gz GXFONSXTCDOUFH-SFHVURJKSA-N 1 0 479.002 2.459 50 0 JEAARO O=C(c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257639 526627037 /nfs/dbraw/zinc/62/70/37/526627037.db2.gz PZFLIYYBWXSUIO-UHFFFAOYSA-N 1 0 475.442 2.288 50 0 JEAARO Cn1c(=O)c(N2CCC(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)CC2)nc2cccnc21 ZINC000033259090 527022607 /nfs/dbraw/zinc/02/26/07/527022607.db2.gz PCMLHYLOJVDDGW-UHFFFAOYSA-N 1 0 460.582 2.110 50 0 JEAARO OCC[NH+](CCO)C[C@H](O)COc1c(Br)cc(Br)cc1Br ZINC000002700714 527547998 /nfs/dbraw/zinc/54/79/98/527547998.db2.gz ZMTLDPBCFYDTSW-JTQLQIEISA-N 1 0 492.002 2.000 50 0 JEAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CN3C(=O)CSc4ncccc43)CC2)c1 ZINC000008912883 554803862 /nfs/dbraw/zinc/80/38/62/554803862.db2.gz WMNULDDILLTXFF-UHFFFAOYSA-N 1 0 453.612 2.466 50 0 JEAARO O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000009130671 554930643 /nfs/dbraw/zinc/93/06/43/554930643.db2.gz NWDIMILMCVRCNX-QHCPKHFHSA-N 1 0 457.578 2.343 50 0 JEAARO CC[NH+](CC)[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(NC(C)=O)cc1)c1cccc(OC)c1 ZINC000009256607 555032802 /nfs/dbraw/zinc/03/28/02/555032802.db2.gz CADREAKEFMKHNL-HSZRJFAPSA-N 1 0 490.626 2.473 50 0 JEAARO CCOC(=O)c1sc(NC(=O)C(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)c(C(=O)OC)c1C ZINC000009305427 555078459 /nfs/dbraw/zinc/07/84/59/555078459.db2.gz RREQSZXHNHXPBE-UHFFFAOYSA-N 1 0 453.561 2.384 50 0 JEAARO CC(C)[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(F)cc2)CC1 ZINC000009348826 555115231 /nfs/dbraw/zinc/11/52/31/555115231.db2.gz WIODSTVAWOQBGG-ZEQRLZLVSA-N 1 0 482.600 2.391 50 0 JEAARO Cc1nc2nc(CN)nn2c(C)c1CCC(=O)NCC1CC[NH+](CCc2cccs2)CC1 ZINC000009407454 555169009 /nfs/dbraw/zinc/16/90/09/555169009.db2.gz KFOREBZAVYKTEH-UHFFFAOYSA-N 1 0 455.632 2.265 50 0 JEAARO CCOc1cc(C(=O)NCCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OCC)c1OCC ZINC000009410807 555177553 /nfs/dbraw/zinc/17/75/53/555177553.db2.gz SSWSVMYZHMLOML-UHFFFAOYSA-N 1 0 499.612 2.389 50 0 JEAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000009499891 555284437 /nfs/dbraw/zinc/28/44/37/555284437.db2.gz NRGZYFJLBTWXPY-UHFFFAOYSA-N 1 0 465.583 2.335 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000009529917 555324387 /nfs/dbraw/zinc/32/43/87/555324387.db2.gz XQJWGVJDRBSCRF-RBUKOAKNSA-N 1 0 450.630 2.219 50 0 JEAARO CN(C(=O)c1cccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1)C1CC[NH+](C)CC1 ZINC000009561816 555360685 /nfs/dbraw/zinc/36/06/85/555360685.db2.gz NALBRGGSORKQQJ-UHFFFAOYSA-N 1 0 456.612 2.364 50 0 JEAARO O=C(Cc1sc(N2CCCC2)nc1O)Nc1ccc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)cc1 ZINC000013164242 555364205 /nfs/dbraw/zinc/36/42/05/555364205.db2.gz CFFUUJVUUWWVLS-NRFANRHFSA-N 1 0 492.605 2.466 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677525 555401871 /nfs/dbraw/zinc/40/18/71/555401871.db2.gz OLEXWGTULBUVPQ-OAHLLOKOSA-N 1 0 451.618 2.083 50 0 JEAARO Cc1ccc(C)c(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3)CC2)c1 ZINC000009714167 555442387 /nfs/dbraw/zinc/44/23/87/555442387.db2.gz PTLUFKQIWOXPOX-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cc1cccc(Cn2c(N3CC[NH+](CCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009714240 555442749 /nfs/dbraw/zinc/44/27/49/555442749.db2.gz XYSARSLOLIPWSH-UHFFFAOYSA-N 1 0 458.566 2.145 50 0 JEAARO Cc1ccc(Cn2c(N3CC[NH+](Cc4cccc(C)c4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009714253 555442811 /nfs/dbraw/zinc/44/28/11/555442811.db2.gz MPYXPJJGWVGCLL-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCC3([NH+]4CCCCC4)CCCCC3)c2)CC1 ZINC000009728030 555462303 /nfs/dbraw/zinc/46/23/03/555462303.db2.gz XKAQMBQLRGDLNF-UHFFFAOYSA-N 1 0 490.670 2.458 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(C(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000019890110 555529482 /nfs/dbraw/zinc/52/94/82/555529482.db2.gz URELKPBYXFXMBS-QFIPXVFZSA-N 1 0 479.533 2.398 50 0 JEAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)C1 ZINC000009856480 555557247 /nfs/dbraw/zinc/55/72/47/555557247.db2.gz YLHPLSFLAGDBCL-QZTJIDSGSA-N 1 0 492.642 2.016 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccnc2)CC1 ZINC000020113832 555651470 /nfs/dbraw/zinc/65/14/70/555651470.db2.gz HTGMPIALWLDVBS-DQEYMECFSA-N 1 0 495.624 2.153 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)NCC2([NH+]3CCCCC3)CCCCC2)cc1 ZINC000010276081 555670689 /nfs/dbraw/zinc/67/06/89/555670689.db2.gz UCZHNVQMYDSAOO-UHFFFAOYSA-N 1 0 465.616 2.399 50 0 JEAARO COc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020220159 555716872 /nfs/dbraw/zinc/71/68/72/555716872.db2.gz OPSZFVXGHUWYNQ-QHCPKHFHSA-N 1 0 495.580 2.117 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCCC[N@H+]3C[C@H](C)C[C@H](C)C3)C(C)C)ccc21 ZINC000020232183 555722394 /nfs/dbraw/zinc/72/23/94/555722394.db2.gz NRBVDYJVKBPRMM-GLDPYIMESA-N 1 0 492.686 2.383 50 0 JEAARO O=C(NCCC[NH+]1CCCCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000014235115 555739079 /nfs/dbraw/zinc/73/90/79/555739079.db2.gz WCXGSCPZHYAKRY-UHFFFAOYSA-N 1 0 485.050 2.237 50 0 JEAARO O=C(C[NH+]1CCC([C@@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000014246064 555748811 /nfs/dbraw/zinc/74/88/11/555748811.db2.gz WHPDFDRRTBTPDD-MHZLTWQESA-N 1 0 497.661 2.454 50 0 JEAARO COc1ccc([C@@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[NH+]2CCCC2)cc1 ZINC000014246500 555749474 /nfs/dbraw/zinc/74/94/74/555749474.db2.gz CJGSAQAFPZHSDD-JOCHJYFZSA-N 1 0 491.585 2.422 50 0 JEAARO COc1ccc(CC[N@H+](C)[C@H](C)C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1OC ZINC000014246864 555750183 /nfs/dbraw/zinc/75/01/83/555750183.db2.gz IUIMIRDAIVMENL-LJQANCHMSA-N 1 0 475.611 2.100 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCN(c4ccccc4F)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000011786475 555819645 /nfs/dbraw/zinc/81/96/45/555819645.db2.gz PKHIGBXZULZKKA-MHZLTWQESA-N 1 0 496.583 2.132 50 0 JEAARO COC(=O)c1cn([C@@H]2C[C@@H](C(=O)NCCc3c[nH]c4ccccc34)[N@@H+](C3CCCC3)C2)nn1 ZINC000011788227 555822454 /nfs/dbraw/zinc/82/24/54/555822454.db2.gz HUEBNWSLFHHQCJ-GCJKJVERSA-N 1 0 450.543 2.463 50 0 JEAARO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cnn(C)c3C)CC2)C1=O ZINC000014538023 555827742 /nfs/dbraw/zinc/82/77/42/555827742.db2.gz URVQTMLVAXARPI-UHFFFAOYSA-N 1 0 469.586 2.225 50 0 JEAARO O=C(CCn1cnnn1)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014538397 555827938 /nfs/dbraw/zinc/82/79/38/555827938.db2.gz RBPVXUJYVUDYOG-UHFFFAOYSA-N 1 0 479.560 2.102 50 0 JEAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+]([C@H](C)CCc1c[nH]c3ccccc13)CC2 ZINC000014539930 555830088 /nfs/dbraw/zinc/83/00/88/555830088.db2.gz DQBORDZVTWYQFA-GOSISDBHSA-N 1 0 470.570 2.407 50 0 JEAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2 ZINC000011816110 555830894 /nfs/dbraw/zinc/83/08/94/555830894.db2.gz RAOVJTJSXCVYOQ-OSICKASQSA-N 1 0 456.566 2.280 50 0 JEAARO C[C@H](NC(=O)C1CC[NH+](C)CC1)c1nnc2n1CCN(Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000011870846 555846657 /nfs/dbraw/zinc/84/66/57/555846657.db2.gz HKJVRLXQSDSFTN-HNNXBMFYSA-N 1 0 474.993 2.238 50 0 JEAARO COc1cccc(C(=O)N[C@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(OCCO)cc2)CC3)c1 ZINC000011909743 555856656 /nfs/dbraw/zinc/85/66/56/555856656.db2.gz JPMICNXFVMITEA-GOSISDBHSA-N 1 0 465.554 2.207 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCCn4cccn4)CC3)cc2)CC1 ZINC000011912719 555861603 /nfs/dbraw/zinc/86/16/03/555861603.db2.gz PPJOZARAJSJZRL-UHFFFAOYSA-N 1 0 468.602 2.446 50 0 JEAARO COc1ccc(C(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000015069210 555869162 /nfs/dbraw/zinc/86/91/62/555869162.db2.gz DDMZPDNDJPOUPX-QHCPKHFHSA-N 1 0 480.609 2.242 50 0 JEAARO COc1ccc(C(=O)NCCc2nnc3n2CC[N@@H+](Cc2ccc(OC)c(OC)c2)CC3)cc1 ZINC000012038765 555891563 /nfs/dbraw/zinc/89/15/63/555891563.db2.gz IBXBOKWCQPGAHN-UHFFFAOYSA-N 1 0 465.554 2.335 50 0 JEAARO C[NH+](C)[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1 ZINC000015536727 555913839 /nfs/dbraw/zinc/91/38/39/555913839.db2.gz UNUKEIMBERTKMS-KRWDZBQOSA-N 1 0 458.005 2.455 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000015723815 555958687 /nfs/dbraw/zinc/95/86/87/555958687.db2.gz AEEFCAFOEWQVBW-AREMUKBSSA-N 1 0 498.603 2.179 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000015723865 555958980 /nfs/dbraw/zinc/95/89/80/555958980.db2.gz BZNRZLBSZLFPCR-VWLOTQADSA-N 1 0 472.634 2.172 50 0 JEAARO O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000022928520 555979516 /nfs/dbraw/zinc/97/95/16/555979516.db2.gz FZNIFINKNMCKJV-UHFFFAOYSA-N 1 0 450.583 2.314 50 0 JEAARO CC[NH+]1CCN(Cc2ccc(NC(=O)CCS(=O)(=O)c3ccc4c(c3)CC(=O)N4C)cc2)CC1 ZINC000022937313 555990184 /nfs/dbraw/zinc/99/01/84/555990184.db2.gz RLAMATKLYNEOEC-UHFFFAOYSA-N 1 0 484.622 2.146 50 0 JEAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000022938042 555990961 /nfs/dbraw/zinc/99/09/61/555990961.db2.gz UDXXKDLJBIACEC-UHFFFAOYSA-N 1 0 475.615 2.114 50 0 JEAARO COc1ccc(NC(=O)c2c3c(sc2NC(=O)C[NH2+]CCN2CCOCC2)CCC3)c(OC)c1 ZINC000022938802 555992366 /nfs/dbraw/zinc/99/23/66/555992366.db2.gz RODUTGPBMJWVKJ-UHFFFAOYSA-N 1 0 488.610 2.367 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)cc2)CC1 ZINC000015843268 556023645 /nfs/dbraw/zinc/02/36/45/556023645.db2.gz QQMBDEVKGVQISB-UHFFFAOYSA-N 1 0 456.568 2.393 50 0 JEAARO O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000015864242 556038910 /nfs/dbraw/zinc/03/89/10/556038910.db2.gz PARBZLXLHOLCLL-UHFFFAOYSA-N 1 0 470.364 2.211 50 0 JEAARO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)C[NH2+]Cc1ccccc1 ZINC000012563190 556057978 /nfs/dbraw/zinc/05/79/78/556057978.db2.gz TYFHCZDZHOJROC-UHFFFAOYSA-N 1 0 460.600 2.282 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000015905777 556062789 /nfs/dbraw/zinc/06/27/89/556062789.db2.gz WMGVAGPMJDMXOD-SFHVURJKSA-N 1 0 494.683 2.291 50 0 JEAARO O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000023563417 556078791 /nfs/dbraw/zinc/07/87/91/556078791.db2.gz WQLQCMACHKZPDY-KRWDZBQOSA-N 1 0 492.605 2.175 50 0 JEAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]21 ZINC000015957443 556089090 /nfs/dbraw/zinc/08/90/90/556089090.db2.gz JVUFOSHMFTXIFF-XXPWESIGSA-N 1 0 465.531 2.136 50 0 biogenic JEAARO C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016025271 556116090 /nfs/dbraw/zinc/11/60/90/556116090.db2.gz NDMTYJSLHZTMPI-ZPDOKQEQSA-N 1 0 454.324 2.432 50 0 JEAARO CSCC[C@@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000025106797 556179520 /nfs/dbraw/zinc/17/95/20/556179520.db2.gz YCSGZMBRTNDCDG-CQSZACIVSA-N 1 0 496.431 2.280 50 0 JEAARO C[C@H](NC(=O)[C@H](C)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1 ZINC000012995682 556188456 /nfs/dbraw/zinc/18/84/56/556188456.db2.gz QWUWXFLWEHMGGU-HOTGVXAUSA-N 1 0 476.574 2.390 50 0 JEAARO Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000017012349 556202480 /nfs/dbraw/zinc/20/24/80/556202480.db2.gz QVJHQSUSBGEDOA-UHFFFAOYSA-N 1 0 493.349 2.189 50 0 JEAARO COc1cc(CN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc(OC)c1 ZINC000017042500 556209046 /nfs/dbraw/zinc/20/90/46/556209046.db2.gz CVWLZWYHWHZVNJ-BWKNWUBXSA-N 1 0 464.522 2.486 50 0 JEAARO COCCNS(=O)(=O)c1cc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)ccc1OC ZINC000025383433 556210802 /nfs/dbraw/zinc/21/08/02/556210802.db2.gz LBTUQKXNNOIDBD-QGZVFWFLSA-N 1 0 467.613 2.248 50 0 JEAARO NS(=O)(=O)c1ccc(NC(=O)CC[NH+]2CCN(Cc3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000032721116 556474545 /nfs/dbraw/zinc/47/45/45/556474545.db2.gz FZRGFPWNDUAVOG-UHFFFAOYSA-N 1 0 470.517 2.499 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O ZINC000057058961 563206469 /nfs/dbraw/zinc/20/64/69/563206469.db2.gz MLQPGJJUGMFFOW-UHFFFAOYSA-N 1 0 472.593 2.389 50 0 JEAARO Cc1ccccc1C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1 ZINC000056952719 569593434 /nfs/dbraw/zinc/59/34/34/569593434.db2.gz HVRXEIJYJVYEJI-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)n(Cc1ccccc1Cl)c2=O ZINC000056978342 569593719 /nfs/dbraw/zinc/59/37/19/569593719.db2.gz FZRZAXWIQQMRJE-UHFFFAOYSA-N 1 0 478.984 2.458 50 0 JEAARO CCOc1ccc(-n2c(C)cn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000008709694 569595471 /nfs/dbraw/zinc/59/54/71/569595471.db2.gz YKBMVBVEWJCHDX-UHFFFAOYSA-N 1 0 450.543 2.332 50 0 JEAARO CCC[NH+]1CCN(C(=O)COc2ccc(N(C)S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)CC1 ZINC000032962336 569602989 /nfs/dbraw/zinc/60/29/89/569602989.db2.gz UQMCLPOTCYUEAM-UHFFFAOYSA-N 1 0 488.610 2.403 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CSCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1 ZINC000032987099 569609242 /nfs/dbraw/zinc/60/92/42/569609242.db2.gz FONOTEYUHDSDDB-UHFFFAOYSA-N 1 0 476.672 2.476 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)Nc3cccc(F)c3)nn2C)C1 ZINC000064565605 569619076 /nfs/dbraw/zinc/61/90/76/569619076.db2.gz WJUHSPSAWQGSSF-SFHVURJKSA-N 1 0 498.603 2.467 50 0 JEAARO CC[C@H](C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)ccc21 ZINC000033023801 569619580 /nfs/dbraw/zinc/61/95/80/569619580.db2.gz HUNZKIIKIKKKTG-SFHVURJKSA-N 1 0 476.647 2.500 50 0 JEAARO O=C(CN1CCN(C(=O)Nc2ccc(Cl)cc2)CC1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000064606159 569622783 /nfs/dbraw/zinc/62/27/83/569622783.db2.gz YYXPSKFKAAGZFM-UHFFFAOYSA-N 1 0 461.994 2.493 50 0 JEAARO CCn1c2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835940 569636602 /nfs/dbraw/zinc/63/66/02/569636602.db2.gz LAFBPCREDOWQJB-UHFFFAOYSA-N 1 0 497.603 2.432 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCC1 ZINC000064846443 569638543 /nfs/dbraw/zinc/63/85/43/569638543.db2.gz CXLUSGGRQUNJIY-FQEVSTJZSA-N 1 0 476.643 2.131 50 0 JEAARO C[NH+]1CCN(CCNC(=O)C2CCN(c3nc4ccccc4n(Cc4ccccc4)c3=O)CC2)CC1 ZINC000064873574 569641213 /nfs/dbraw/zinc/64/12/13/569641213.db2.gz AZIXZPPCLXFSTJ-UHFFFAOYSA-N 1 0 488.636 2.025 50 0 JEAARO CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677693 569642037 /nfs/dbraw/zinc/64/20/37/569642037.db2.gz RUNVNSDKQHGGIG-LEWJYISDSA-N 1 0 477.650 2.064 50 0 JEAARO C[NH+]1CCN(CCNC(=O)[C@H]2CCCN(c3nc4ccccc4n(Cc4ccccc4)c3=O)C2)CC1 ZINC000064926536 569646858 /nfs/dbraw/zinc/64/68/58/569646858.db2.gz AGZGXZBQPMFQDP-QHCPKHFHSA-N 1 0 488.636 2.025 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCCC[C@H]3C)c2)cc1 ZINC000065025132 569650261 /nfs/dbraw/zinc/65/02/61/569650261.db2.gz ZJSDHMOQPKSCEM-QGZVFWFLSA-N 1 0 473.599 2.315 50 0 JEAARO CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025101 569650388 /nfs/dbraw/zinc/65/03/88/569650388.db2.gz RHJTVDVFNQSJQE-UHFFFAOYSA-N 1 0 451.980 2.427 50 0 JEAARO CCn1c(=O)n(CC(=O)NCC[N@@H+]2CCCC[C@@H]2C)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057021 569654337 /nfs/dbraw/zinc/65/43/37/569654337.db2.gz VXNRTSNXPOXINX-INIZCTEOSA-N 1 0 484.988 2.284 50 0 JEAARO CCCn1c2ccc(S(=O)(=O)N3CCC(CC(=O)N4CC[NH+](CCC)CC4)CC3)cc2oc1=O ZINC000065086237 569660750 /nfs/dbraw/zinc/66/07/50/569660750.db2.gz ZRXJBWHYLDBCMX-UHFFFAOYSA-N 1 0 492.642 2.350 50 0 JEAARO Cc1nc(N2CCOCC2)cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)[nH+]1 ZINC000065362298 569675213 /nfs/dbraw/zinc/67/52/13/569675213.db2.gz NGLVLGYXJGOTAT-UHFFFAOYSA-N 1 0 471.505 2.151 50 0 JEAARO Cc1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000065364868 569675481 /nfs/dbraw/zinc/67/54/81/569675481.db2.gz CVYWNOMNMNDSNM-UHFFFAOYSA-N 1 0 458.584 2.020 50 0 JEAARO CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC[C@@H]4CCC[N@@H+]4CC)C3)c(C)cc2NC1=O ZINC000035396660 569687480 /nfs/dbraw/zinc/68/74/80/569687480.db2.gz ZMTVJUQFXIETFL-BJLQDIEVSA-N 1 0 492.642 2.106 50 0 JEAARO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)CC1 ZINC000035454986 569697681 /nfs/dbraw/zinc/69/76/81/569697681.db2.gz LKPKFDUTCUWBBB-UHFFFAOYSA-N 1 0 494.683 2.239 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3cc(S(=O)(=O)N(C)C)ccc3n2CC)CC1 ZINC000035561304 569704291 /nfs/dbraw/zinc/70/42/91/569704291.db2.gz MFYDVFLTIOYHSX-UHFFFAOYSA-N 1 0 463.648 2.059 50 0 JEAARO NC(=O)[C@H]1CC(C(=O)Nc2ccc(C[NH+]3CCN(c4ccccn4)CC3)cc2)=NN1c1ccccc1 ZINC000078698670 569706457 /nfs/dbraw/zinc/70/64/57/569706457.db2.gz UFNXKINOEOOXGH-XMMPIXPASA-N 1 0 483.576 2.463 50 0 JEAARO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000079485256 569707418 /nfs/dbraw/zinc/70/74/18/569707418.db2.gz BOKHVGUFZSNSMG-UHFFFAOYSA-N 1 0 454.571 2.123 50 0 JEAARO O=C(CN1CCN([C@@H](C(=O)N2CCOCC2)c2ccccc2)CC1)Nc1ccccc1Cl ZINC000084519425 569709260 /nfs/dbraw/zinc/70/92/60/569709260.db2.gz PNZZWHUGQJVLOH-HSZRJFAPSA-N 1 0 456.974 2.496 50 0 JEAARO COc1ccc(-c2cc3ccc(OCCN4CC[NH+](CCO)CC4)cc3oc2=O)cc1OC ZINC000095481159 569724718 /nfs/dbraw/zinc/72/47/18/569724718.db2.gz FFDMUEJGIJUMQN-UHFFFAOYSA-N 1 0 454.523 2.466 50 0 JEAARO COc1ccccc1CCN1C(=O)N[C@@H](CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@H]23)C1=O ZINC000096221649 569739042 /nfs/dbraw/zinc/73/90/42/569739042.db2.gz YZUWTDHXIVMNAW-PCCBWWKXSA-N 1 0 456.587 2.319 50 0 biogenic JEAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1 ZINC000040043381 569814755 /nfs/dbraw/zinc/81/47/55/569814755.db2.gz WDIPWTFMZXWCTK-IEBWSBKVSA-N 1 0 490.464 2.225 50 0 JEAARO COc1ccc(NC(=O)C[N@H+](C[C@H]2CCOC2)C2CC2)cc1S(=O)(=O)N1CCCCC1 ZINC000040118735 569816680 /nfs/dbraw/zinc/81/66/80/569816680.db2.gz FRZZBJKWXAFSSX-QGZVFWFLSA-N 1 0 451.589 2.309 50 0 JEAARO Cc1ccc2c(c1)[C@H]1C[N@H+](C)CC[C@H]1N2C(=O)COc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000104268208 569844374 /nfs/dbraw/zinc/84/43/74/569844374.db2.gz KJDYUNZWUHTWMX-ISKFKSNPSA-N 1 0 485.606 2.229 50 0 JEAARO C[C@@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000245237298 570057248 /nfs/dbraw/zinc/05/72/48/570057248.db2.gz IPIKQZAKCBJNOY-JXFKEZNVSA-N 1 0 459.568 2.462 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000245311916 570063515 /nfs/dbraw/zinc/06/35/15/570063515.db2.gz QQFRMODHHSIURK-NSISKUIASA-N 1 0 464.657 2.290 50 0 JEAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000245318923 570064127 /nfs/dbraw/zinc/06/41/27/570064127.db2.gz XMLXGBKNGMFWHC-IDIXZGLXSA-N 1 0 475.545 2.288 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247898172 570070826 /nfs/dbraw/zinc/07/08/26/570070826.db2.gz VKYRPVHFSWQZTP-UWHHFBIGSA-N 1 0 478.936 2.431 50 0 JEAARO COc1ccc(CN2C(=O)N[C@@H](CC(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000253412632 570098000 /nfs/dbraw/zinc/09/80/00/570098000.db2.gz ROUFWBLICFGZSB-SLFFLAALSA-N 1 0 472.586 2.237 50 0 biogenic JEAARO COc1ccc(C[NH+]2CCC(NC(=O)CC[C@@H]3NC(=O)c4ccccc4NC3=O)CC2)cc1OC ZINC000253413677 570098376 /nfs/dbraw/zinc/09/83/76/570098376.db2.gz VKFXGVISQUDXQB-NRFANRHFSA-N 1 0 480.565 2.315 50 0 biogenic JEAARO Cc1cc(C)n(CC[N@@H+](C)C2CCN(c3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)CC2)n1 ZINC000299756854 570174233 /nfs/dbraw/zinc/17/42/33/570174233.db2.gz GMTOUGJHCOLJEN-DEOSSOPVSA-N 1 0 466.630 2.499 50 0 JEAARO O=C(COc1ccc(N2CC[NH+](C3CCCCC3)CC2)nn1)NCCCn1nnc2ccccc21 ZINC000299781563 570176519 /nfs/dbraw/zinc/17/65/19/570176519.db2.gz RSKANPNDJMJZPD-UHFFFAOYSA-N 1 0 478.601 2.261 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000334159469 570184394 /nfs/dbraw/zinc/18/43/94/570184394.db2.gz BTHXAPUXVRAWKI-CEMLEFRQSA-N 1 0 456.587 2.319 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1 ZINC000334159470 570184419 /nfs/dbraw/zinc/18/44/19/570184419.db2.gz BTHXAPUXVRAWKI-FCEUIQTBSA-N 1 0 456.587 2.319 50 0 JEAARO COc1ccccc1CCN1C(=O)N[C@H](CCC(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@@H]23)C1=O ZINC000334159562 570184567 /nfs/dbraw/zinc/18/45/67/570184567.db2.gz YZUWTDHXIVMNAW-NJYVYQBISA-N 1 0 456.587 2.319 50 0 JEAARO CC[NH+](CC)CCNC(=O)c1sc2ncn(CC(=O)N3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000002926741 194171850 /nfs/dbraw/zinc/17/18/50/194171850.db2.gz YPSQONROKCTCIC-HOTGVXAUSA-N 1 0 461.632 2.343 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000002959052 194180844 /nfs/dbraw/zinc/18/08/44/194180844.db2.gz XQJWGVJDRBSCRF-RTBURBONSA-N 1 0 450.630 2.219 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000002928057 194172284 /nfs/dbraw/zinc/17/22/84/194172284.db2.gz DWNLMAXLCWPTIM-UHFFFAOYSA-N 1 0 483.594 2.188 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000009189978 194585381 /nfs/dbraw/zinc/58/53/81/194585381.db2.gz JPCHLXJYDXZARK-FCHUYYIVSA-N 1 0 466.538 2.232 50 0 JEAARO CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)[C@@H]4C2=O)cc1 ZINC000009134415 194562078 /nfs/dbraw/zinc/56/20/78/194562078.db2.gz CZQSEWAPEQJEMY-SBZFUYPRSA-N 1 0 466.582 2.357 50 0 JEAARO CC1CC[NH+](CCCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000009860514 195000796 /nfs/dbraw/zinc/00/07/96/195000796.db2.gz QAFBHKNPZCRVIF-PMACEKPBSA-N 1 0 464.657 2.148 50 0 JEAARO CC1CC[NH+](CCCNC(=O)Cc2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000009860513 195000920 /nfs/dbraw/zinc/00/09/20/195000920.db2.gz QAFBHKNPZCRVIF-UXHICEINSA-N 1 0 464.657 2.148 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009860537 195001114 /nfs/dbraw/zinc/00/11/14/195001114.db2.gz QQFRMODHHSIURK-AHRSYUTCSA-N 1 0 464.657 2.290 50 0 JEAARO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2C[NH+]2CCCCC2)c1 ZINC000009931976 195025065 /nfs/dbraw/zinc/02/50/65/195025065.db2.gz IGPHJCPVVRSJCA-UHFFFAOYSA-N 1 0 472.611 2.087 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)N2CCN(CC(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2)c(C)c1 ZINC000012789951 195130902 /nfs/dbraw/zinc/13/09/02/195130902.db2.gz ROIOZQNKSWBXBV-UHFFFAOYSA-N 1 0 464.676 2.344 50 0 JEAARO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000012795107 195135359 /nfs/dbraw/zinc/13/53/59/195135359.db2.gz VNDUOFHUJOIFCZ-HSZRJFAPSA-N 1 0 456.612 2.184 50 0 JEAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000020664105 195197526 /nfs/dbraw/zinc/19/75/26/195197526.db2.gz LTJWPHJGNRMBON-UHFFFAOYSA-N 1 0 490.395 2.109 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020778162 195223957 /nfs/dbraw/zinc/22/39/57/195223957.db2.gz KSVSZCFVNQJZNV-FQEVSTJZSA-N 1 0 481.593 2.476 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)cc(C)c1)CC2 ZINC000020906736 195245411 /nfs/dbraw/zinc/24/54/11/195245411.db2.gz PMEFKOWCRXYIOG-FQEVSTJZSA-N 1 0 467.566 2.167 50 0 JEAARO O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CC[NH+](C2CCCC2)CC1 ZINC000020855833 195232030 /nfs/dbraw/zinc/23/20/30/195232030.db2.gz VQLKLSPAVPNYLB-MRXNPFEDSA-N 1 0 463.629 2.179 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nc(-c4ccc(OC)cc4)no3)C2)CC1 ZINC000020924105 195248944 /nfs/dbraw/zinc/24/89/44/195248944.db2.gz PFFLQJPXWPAEOQ-FQEVSTJZSA-N 1 0 456.591 2.105 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021530884 195309119 /nfs/dbraw/zinc/30/91/19/195309119.db2.gz HMPPTAQHRUJZIK-RUZDIDTESA-N 1 0 472.634 2.172 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCC[N@H+](C)C4CCCCC4)nc(C)n3n2)cc1 ZINC000021807968 195323918 /nfs/dbraw/zinc/32/39/18/195323918.db2.gz FGXNVKNANXSPOJ-UHFFFAOYSA-N 1 0 452.559 2.256 50 0 JEAARO Cc1ccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)cc1 ZINC000096274992 130008591 /nfs/dbraw/zinc/00/85/91/130008591.db2.gz PYNCUVRXNQAWGP-HSZRJFAPSA-N 1 0 496.583 2.285 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033056 519731914 /nfs/dbraw/zinc/73/19/14/519731914.db2.gz OOECGZSQIMWQNJ-UHFFFAOYSA-N 1 0 471.583 2.091 50 0 JEAARO CCC[NH+]1CCN(C(=O)CN(c2cc(C)cc(C)c2)S(=O)(=O)c2c(C)nn(C)c2C)CC1 ZINC000021882046 519856193 /nfs/dbraw/zinc/85/61/93/519856193.db2.gz AJXCPHCPTAUMEX-UHFFFAOYSA-N 1 0 461.632 2.403 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000033254523 519857701 /nfs/dbraw/zinc/85/77/01/519857701.db2.gz FSIMGQRKHHTQQX-UHFFFAOYSA-N 1 0 450.649 2.011 50 0 JEAARO 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COCCC[N@H+](CCNC(=O)[C@@H]1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1ccco1 ZINC000009747618 555479517 /nfs/dbraw/zinc/47/95/17/555479517.db2.gz HTSDHWGXCGEWIB-GOSISDBHSA-N 1 0 490.630 2.129 50 0 JEAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000009763940 555489409 /nfs/dbraw/zinc/48/94/09/555489409.db2.gz XAFXIMFHWBPZME-UHFFFAOYSA-N 1 0 469.977 2.159 50 0 JEAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccccc1OC ZINC000013552503 555492838 /nfs/dbraw/zinc/49/28/38/555492838.db2.gz MWJMXDNFEKYKCZ-FCHUYYIVSA-N 1 0 450.539 2.219 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)N1CCC[C@@H](O)C1)CC[N@@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000019838313 555507605 /nfs/dbraw/zinc/50/76/05/555507605.db2.gz FRYDLZHVMTUBBM-OAQYLSRUSA-N 1 0 453.583 2.437 50 0 JEAARO CCOc1ccc(CC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000013570619 555508923 /nfs/dbraw/zinc/50/89/23/555508923.db2.gz PPUKJROORCZUNU-OAQYLSRUSA-N 1 0 485.654 2.252 50 0 JEAARO O=C(c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCC3)CC2)cc1)N1CCC[C@@H](O)C1 ZINC000019841948 555509053 /nfs/dbraw/zinc/50/90/53/555509053.db2.gz DNZUMDDZOYYSAI-RUZDIDTESA-N 1 0 470.658 2.487 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CC(C)C)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000013573667 555512064 /nfs/dbraw/zinc/51/20/64/555512064.db2.gz YYJXDZGLZDJNEF-GRXQJBFDSA-N 1 0 464.360 2.252 50 0 JEAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000013592050 555526804 /nfs/dbraw/zinc/52/68/04/555526804.db2.gz VQDDDVAUCSOBHN-FBTAJULRSA-N 1 0 488.519 2.449 50 0 JEAARO COC(=O)[C@@H]1CS[C@H](C(=O)OC)N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019925402 555540829 /nfs/dbraw/zinc/54/08/29/555540829.db2.gz CMRUOZXCCZSNSU-XUZZJYLKSA-N 1 0 497.617 2.010 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838274 555542543 /nfs/dbraw/zinc/54/25/43/555542543.db2.gz RGOJOCAISHMFIQ-MRXNPFEDSA-N 1 0 451.618 2.084 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4cccc(Br)c4)CC3)nn2)CC1 ZINC000010166283 555639069 /nfs/dbraw/zinc/63/90/69/555639069.db2.gz BTMVXGMLATXKNC-UHFFFAOYSA-N 1 0 459.392 2.343 50 0 JEAARO C[C@@H]([NH2+]CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000014142365 555707908 /nfs/dbraw/zinc/70/79/08/555707908.db2.gz ZHTRCSQGEIJCRP-OAQYLSRUSA-N 1 0 450.583 2.007 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccc(CS(=O)(=O)c3ccc(Br)cc3)o2)CC1 ZINC000020240586 555735806 /nfs/dbraw/zinc/73/58/06/555735806.db2.gz YRKBOLFHTZUWIB-UHFFFAOYSA-N 1 0 484.416 2.383 50 0 JEAARO COc1ccc([C@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[NH+]2CCCC2)cc1 ZINC000014246501 555749388 /nfs/dbraw/zinc/74/93/88/555749388.db2.gz CJGSAQAFPZHSDD-QFIPXVFZSA-N 1 0 491.585 2.422 50 0 JEAARO Cc1nc2c(c(C)c1CCC(=O)NCc1ccc(C[NH+]3CCCCCC3)o1)c(=O)n(C)c(=O)n2C ZINC000020284114 555753640 /nfs/dbraw/zinc/75/36/40/555753640.db2.gz LGGFHTINGBPVME-UHFFFAOYSA-N 1 0 481.597 2.467 50 0 JEAARO Cc1cccc(Cn2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000020354930 555782451 /nfs/dbraw/zinc/78/24/51/555782451.db2.gz QUYHMIYPKXWPPN-UHFFFAOYSA-N 1 0 458.566 2.098 50 0 JEAARO COc1ccc(-c2cn3nc(N4CCC[C@@H](C(=O)NCCCN5CC[NH+](C)CC5)C4)sc3n2)cc1 ZINC000020531951 555799620 /nfs/dbraw/zinc/79/96/20/555799620.db2.gz AVNLQXPBVARQLL-HXUWFJFHSA-N 1 0 497.669 2.437 50 0 JEAARO C[NH+](C)CCNC(=O)[C@@H]1CCCN(C(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)C1 ZINC000020559377 555810541 /nfs/dbraw/zinc/81/05/41/555810541.db2.gz VBHXDAZHLIVRCE-GOSISDBHSA-N 1 0 452.534 2.332 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)C2)CC1 ZINC000020564943 555819573 /nfs/dbraw/zinc/81/95/73/555819573.db2.gz WJCBWNLBZYKAIT-JOCHJYFZSA-N 1 0 490.656 2.402 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4F)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000011786472 555819683 /nfs/dbraw/zinc/81/96/83/555819683.db2.gz PKHIGBXZULZKKA-HHHXNRCGSA-N 1 0 496.583 2.132 50 0 JEAARO COc1cccc(N2CCN(C(=O)C[C@@]3(c4ccccc4F)CC(=O)N(CC[NH+](C)C)C3=O)CC2)c1 ZINC000011786655 555820150 /nfs/dbraw/zinc/82/01/50/555820150.db2.gz HKZUFTVNPBLMHQ-MHZLTWQESA-N 1 0 496.583 2.132 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020565819 555820207 /nfs/dbraw/zinc/82/02/07/555820207.db2.gz OFYXTSIHTCXXLE-MTXNFPGFSA-N 1 0 453.926 2.340 50 0 JEAARO COCCN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](Cc1cc3c(c(OC)c1)OCO3)CC2 ZINC000014532581 555820551 /nfs/dbraw/zinc/82/05/51/555820551.db2.gz NZYAKQZACHYDMA-UHFFFAOYSA-N 1 0 482.537 2.264 50 0 JEAARO O=C(CN1CCOC1=O)N1CCc2c(cc(-c3cccc(F)c3)c(=O)n2CC[NH+]2CCCCC2)C1 ZINC000014543472 555834642 /nfs/dbraw/zinc/83/46/42/555834642.db2.gz GKWHKQSDMLUKER-UHFFFAOYSA-N 1 0 482.556 2.477 50 0 JEAARO CC[NH+]1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2cccc(Cl)c2)CC1 ZINC000015003338 555848642 /nfs/dbraw/zinc/84/86/42/555848642.db2.gz JOQSOUSXKYMAPW-IRLDBZIGSA-N 1 0 489.020 2.177 50 0 JEAARO Cc1ccccc1[C@]1(CC(=O)N2CCN(C)C[C@@H]2c2ccccc2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011882271 555851089 /nfs/dbraw/zinc/85/10/89/555851089.db2.gz CNVLMCABTOTPQD-YWEHKCAJSA-N 1 0 476.621 2.459 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+]CCCn3ccnc3)CC2)cc1 ZINC000011911889 555859910 /nfs/dbraw/zinc/85/99/10/555859910.db2.gz KGHRLKFBAHMZQY-QHCPKHFHSA-N 1 0 453.587 2.238 50 0 JEAARO OCC[NH+]1CCN(Cn2nc([C@@H]3COc4ccccc4O3)n(-c3ccccc3)c2=S)CC1 ZINC000022037647 555865177 /nfs/dbraw/zinc/86/51/77/555865177.db2.gz SRUVVVQIOOLLQU-NRFANRHFSA-N 1 0 453.568 2.483 50 0 JEAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([N@H+](C)Cc4cc[nH]n4)CC3)cc2)CC1 ZINC000015070345 555870137 /nfs/dbraw/zinc/87/01/37/555870137.db2.gz KKPVRLJOMQZDBS-UHFFFAOYSA-N 1 0 454.575 2.425 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccc3)C(=O)C2)(c2ccccc2Cl)C1=O ZINC000012054439 555897838 /nfs/dbraw/zinc/89/78/38/555897838.db2.gz VTUZYSCZSVZFCB-SANMLTNESA-N 1 0 496.995 2.164 50 0 JEAARO O=c1c2c(nc3sc(SCCN4CCOCC4)nn31)CC[N@@H+](CCc1ccccc1)C2 ZINC000015414129 555905654 /nfs/dbraw/zinc/90/56/54/555905654.db2.gz FSDCZCLVPCFTRE-UHFFFAOYSA-N 1 0 457.625 2.176 50 0 JEAARO C[C@@H]1C[C@@H](CC(=O)N2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)NC(=S)N1 ZINC000012151932 555925242 /nfs/dbraw/zinc/92/52/42/555925242.db2.gz RCIWBEWAZKLNQC-GCJKJVERSA-N 1 0 467.639 2.492 50 0 JEAARO CC[NH+]1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCN1CCN(c2cccc(C)c2C)CC1 ZINC000015679433 555944859 /nfs/dbraw/zinc/94/48/59/555944859.db2.gz FSEFHPVDUHMDAF-UHFFFAOYSA-N 1 0 454.615 2.269 50 0 biogenic JEAARO CCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000015723845 555959021 /nfs/dbraw/zinc/95/90/21/555959021.db2.gz NFVCWXYEXYJPAP-VWLOTQADSA-N 1 0 472.634 2.172 50 0 JEAARO O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)NCC1CC[NH+](Cc2cccc(Cl)c2)CC1 ZINC000015734715 555980512 /nfs/dbraw/zinc/98/05/12/555980512.db2.gz UNWMMNPERPRGNH-UHFFFAOYSA-N 1 0 480.034 2.349 50 0 JEAARO Cc1cc(=O)c(C(=O)N2CCN(CC[NH+]3CCCC3)CC2)nn1-c1ccccc1C(F)(F)F ZINC000022931863 555984875 /nfs/dbraw/zinc/98/48/75/555984875.db2.gz PNUIAGASXLYXCV-UHFFFAOYSA-N 1 0 463.504 2.413 50 0 JEAARO COc1cc(C(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@@H](C)c2ccccc2)cc(OC)c1OC ZINC000015864122 556038952 /nfs/dbraw/zinc/03/89/52/556038952.db2.gz ZQVXZNSQIJIAGW-GOSISDBHSA-N 1 0 455.555 2.390 50 0 JEAARO COc1cc(C(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)cc(OC)c1OC ZINC000015864123 556039020 /nfs/dbraw/zinc/03/90/20/556039020.db2.gz ZQVXZNSQIJIAGW-SFHVURJKSA-N 1 0 455.555 2.390 50 0 JEAARO COc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)N1CC[NH2+]CC1)Cc1cccc(C)c1 ZINC000015864302 556039440 /nfs/dbraw/zinc/03/94/40/556039440.db2.gz VKLORYYSVTXMJJ-UHFFFAOYSA-N 1 0 451.976 2.280 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(N4CC[NH+](C)CC4)nc3)CC2)c(C)c1 ZINC000023317800 556040585 /nfs/dbraw/zinc/04/05/85/556040585.db2.gz COOFQTWVKFGENU-UHFFFAOYSA-N 1 0 499.681 2.476 50 0 JEAARO C[NH+]1CCN(CCNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3CC4)c2C2CC2)CC1 ZINC000023361901 556049251 /nfs/dbraw/zinc/04/92/51/556049251.db2.gz JCLCBPAHDMYEGZ-UHFFFAOYSA-N 1 0 457.582 2.283 50 0 JEAARO CC(C)OCCC[N@H+](C)C1CCN(S(=O)(=O)c2ccc(-c3ccc(=O)[nH]n3)s2)CC1 ZINC000015942670 556077545 /nfs/dbraw/zinc/07/75/45/556077545.db2.gz OUMKRDVXTRNDPL-UHFFFAOYSA-N 1 0 454.618 2.398 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)C[NH2+]CCc2ccccc2)c1 ZINC000012587883 556084599 /nfs/dbraw/zinc/08/45/99/556084599.db2.gz ILPABOYJQZSIOG-UHFFFAOYSA-N 1 0 474.627 2.325 50 0 JEAARO Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000015956834 556088728 /nfs/dbraw/zinc/08/87/28/556088728.db2.gz NPSTUSXKZJTWOX-DOGKRZLPSA-N 1 0 466.925 2.147 50 0 biogenic JEAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016009835 556108587 /nfs/dbraw/zinc/10/85/87/556108587.db2.gz CGJBTXKHANZNPI-XQNUDUSMSA-N 1 0 487.343 2.492 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016025079 556116004 /nfs/dbraw/zinc/11/60/04/556116004.db2.gz DVKQFYMCZUTXCZ-FDGPYGQJSA-N 1 0 469.925 2.045 50 0 JEAARO CCCc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000025139873 556180666 /nfs/dbraw/zinc/18/06/66/556180666.db2.gz HVUGINOENMJOCJ-OAQYLSRUSA-N 1 0 466.648 2.012 50 0 JEAARO COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(N3CCOCC3)cc(C)[nH+]2)CC1 ZINC000017010289 556199912 /nfs/dbraw/zinc/19/99/12/556199912.db2.gz RSHSJTYDTIRVDP-UHFFFAOYSA-N 1 0 482.006 2.103 50 0 JEAARO CCCCCCOc1ccc(N2C(=O)C[C@H](NCCC[NH+]3CCC(C(N)=O)CC3)C2=O)cc1 ZINC000018093465 556286614 /nfs/dbraw/zinc/28/66/14/556286614.db2.gz LDDUKXDWEOBCTF-QFIPXVFZSA-N 1 0 458.603 2.455 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)CC[NH+]2CCC(C(=O)NCC(F)(F)F)CC2)c1 ZINC000027779283 556306682 /nfs/dbraw/zinc/30/66/82/556306682.db2.gz GTEOAAZVWAYGPK-UHFFFAOYSA-N 1 0 498.955 2.309 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)CC1 ZINC000018250510 556316332 /nfs/dbraw/zinc/31/63/32/556316332.db2.gz JMBFNSVAYHLBTJ-QGZVFWFLSA-N 1 0 453.370 2.431 50 0 JEAARO NS(=O)(=O)c1cccc(NC(=O)CC[NH+]2CCN(CCOc3ccc(Cl)cc3)CC2)c1 ZINC000028884294 556343302 /nfs/dbraw/zinc/34/33/02/556343302.db2.gz KSEWBQKXUFGIRF-UHFFFAOYSA-N 1 0 466.991 2.013 50 0 JEAARO O=C(CN1CCC(C[NH+]2CCCCCC2)CC1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032927288 556544568 /nfs/dbraw/zinc/54/45/68/556544568.db2.gz CEENREBSBSXAMI-UHFFFAOYSA-N 1 0 478.659 2.234 50 0 JEAARO CCCC[N@H+](CC)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000008595765 562944084 /nfs/dbraw/zinc/94/40/84/562944084.db2.gz XGFLDTDIKZKRTC-MRXNPFEDSA-N 1 0 453.634 2.330 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O ZINC000056952755 569593490 /nfs/dbraw/zinc/59/34/90/569593490.db2.gz OQAFMIMENASGHW-UHFFFAOYSA-N 1 0 464.957 2.447 50 0 JEAARO Cc1ccccc1C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)CC1 ZINC000056952810 569593624 /nfs/dbraw/zinc/59/36/24/569593624.db2.gz QFZSSKXEAKNKOH-UHFFFAOYSA-N 1 0 458.566 2.297 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCOc3ccccc3)c2c(=O)[nH]c1=O ZINC000056966677 569593812 /nfs/dbraw/zinc/59/38/12/569593812.db2.gz UFWKVAUPYBKWER-UHFFFAOYSA-N 1 0 474.565 2.215 50 0 JEAARO COC(=O)C1=C(CN2CCC([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414459 569599678 /nfs/dbraw/zinc/59/96/78/569599678.db2.gz RPDVXMGCQYQBJN-QHCPKHFHSA-N 1 0 472.586 2.435 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CSCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987180 569609193 /nfs/dbraw/zinc/60/91/93/569609193.db2.gz VNGLNKKFAQWEOI-UHFFFAOYSA-N 1 0 480.635 2.307 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CCCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000032987816 569609733 /nfs/dbraw/zinc/60/97/33/569609733.db2.gz UWGHSZDPOUUYSD-UHFFFAOYSA-N 1 0 474.631 2.266 50 0 JEAARO O=C(Nc1ccc(N2CC[NH+](Cc3ccccc3)CC2)cc1)C1=CN2CCS(=O)(=O)N=C2C=C1 ZINC000062733174 569614685 /nfs/dbraw/zinc/61/46/85/569614685.db2.gz XUTUTDUNJQBZRW-UHFFFAOYSA-N 1 0 477.590 2.445 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)CSc2nnc(C(=O)Nc3ccc(Cl)cc3)s2)CC1 ZINC000033011541 569617034 /nfs/dbraw/zinc/61/70/34/569617034.db2.gz IKLGMANHSZXBRI-UHFFFAOYSA-N 1 0 469.036 2.290 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5ccccc5)CC4)C3)nn2)CC1 ZINC000033261546 569621936 /nfs/dbraw/zinc/62/19/36/569621936.db2.gz SRAZHWMUMVDLCV-JOCHJYFZSA-N 1 0 463.630 2.184 50 0 JEAARO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)C(C)C)CC3)n2)CC1 ZINC000034677786 569642068 /nfs/dbraw/zinc/64/20/68/569642068.db2.gz BQJHSLNBSVFPMO-DEOSSOPVSA-N 1 0 469.630 2.334 50 0 JEAARO CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4CC)CC3)co2)CC1 ZINC000034677789 569642098 /nfs/dbraw/zinc/64/20/98/569642098.db2.gz UOOZYCCBXQAUOE-JOCHJYFZSA-N 1 0 469.630 2.478 50 0 JEAARO O=C(c1coc(CN2CCN(C[C@@H](O)c3ccccc3)CC2)n1)N1CC[NH+](C2CCCC2)CC1 ZINC000034677812 569642160 /nfs/dbraw/zinc/64/21/60/569642160.db2.gz RIELEMRWXDQMAO-XMMPIXPASA-N 1 0 467.614 2.226 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000065061735 569655450 /nfs/dbraw/zinc/65/54/50/569655450.db2.gz CKHZONPBDYSNDG-UHFFFAOYSA-N 1 0 456.678 2.073 50 0 JEAARO C[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(c3nc4ccccc4n(Cc4ccccc4)c3=O)C2)CC1 ZINC000064926531 569646854 /nfs/dbraw/zinc/64/68/54/569646854.db2.gz AGZGXZBQPMFQDP-HSZRJFAPSA-N 1 0 488.636 2.025 50 0 JEAARO CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025247 569650576 /nfs/dbraw/zinc/65/05/76/569650576.db2.gz ISSIYVKZSCZMFA-HXUWFJFHSA-N 1 0 487.626 2.324 50 0 JEAARO Cc1noc2nc(CCC(=O)NCCC[N@@H+]3CCc4ccccc4C3)nc(N3CCOCC3)c12 ZINC000065056500 569654136 /nfs/dbraw/zinc/65/41/36/569654136.db2.gz KWVQMTYAWDNRQM-UHFFFAOYSA-N 1 0 464.570 2.260 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NC2CCCCCC2)cc1 ZINC000065074698 569657345 /nfs/dbraw/zinc/65/73/45/569657345.db2.gz ZWDXWRBUVRHMLG-UHFFFAOYSA-N 1 0 461.632 2.482 50 0 biogenic JEAARO CC[NH+](CC)CCNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C(C)C)CC1 ZINC000065086085 569660654 /nfs/dbraw/zinc/66/06/54/569660654.db2.gz XPFVRJCYLOYKMP-UHFFFAOYSA-N 1 0 480.631 2.424 50 0 JEAARO Cc1ccc(S(=O)(=O)CCc2noc(C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)n2)cc1 ZINC000065117376 569667166 /nfs/dbraw/zinc/66/71/66/569667166.db2.gz VXNITDGNVCVFKW-UHFFFAOYSA-N 1 0 497.621 2.337 50 0 JEAARO C[NH+]1CCC(Oc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)CC1 ZINC000065365250 569675514 /nfs/dbraw/zinc/67/55/14/569675514.db2.gz BSZXCHPBSYJBFS-UHFFFAOYSA-N 1 0 473.595 2.111 50 0 JEAARO O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000035269300 569679198 /nfs/dbraw/zinc/67/91/98/569679198.db2.gz YXQDJKJMZGQIOH-DEDYPNTBSA-N 1 0 482.650 2.386 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000067287749 569684806 /nfs/dbraw/zinc/68/48/06/569684806.db2.gz UAGNBNKWZZKYKM-HSZRJFAPSA-N 1 0 472.586 2.435 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]3CCCCCC3)C1)O[C@H](C)C(=O)N2 ZINC000035379217 569686480 /nfs/dbraw/zinc/68/64/80/569686480.db2.gz HTJIQMSHZMBSGQ-RTBURBONSA-N 1 0 492.642 2.107 50 0 JEAARO Cn1cnc2c(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)nn(-c3ccccc3)c2c1=O ZINC000035454188 569697395 /nfs/dbraw/zinc/69/73/95/569697395.db2.gz IRIMSJOSNJVJDF-UHFFFAOYSA-N 1 0 477.613 2.189 50 0 JEAARO COc1cc(CN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[N@H+](C)C[C@H]43)C2=O)cc(OC)c1 ZINC000035808563 569712041 /nfs/dbraw/zinc/71/20/41/569712041.db2.gz CVWLZWYHWHZVNJ-SQJMNOBHSA-N 1 0 464.522 2.486 50 0 JEAARO C[C@H](CNC(=O)NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)N1CCOCC1 ZINC000089901037 569720350 /nfs/dbraw/zinc/72/03/50/569720350.db2.gz PPMLZXDJUSEYGY-GOSISDBHSA-N 1 0 457.541 2.237 50 0 JEAARO CCCCCC(=O)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926324 569729692 /nfs/dbraw/zinc/72/96/92/569729692.db2.gz BJNMKNBTZPIJDJ-UHFFFAOYSA-N 1 0 466.630 2.317 50 0 JEAARO CC[NH+]1CCN(c2cc(COC)nc(SCc3ccc(C(=O)N4CCN(C)CC4)o3)n2)CC1 ZINC000036040884 569753479 /nfs/dbraw/zinc/75/34/79/569753479.db2.gz MOVKFMSZQCMKOJ-UHFFFAOYSA-N 1 0 474.631 2.038 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000036396461 569775015 /nfs/dbraw/zinc/77/50/15/569775015.db2.gz LSFFVFAHRDEPIG-QFIPXVFZSA-N 1 0 474.627 2.238 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)c(C)c2)CC1 ZINC000036396748 569775167 /nfs/dbraw/zinc/77/51/67/569775167.db2.gz SJRCWKXJKQPBRD-UHFFFAOYSA-N 1 0 499.681 2.390 50 0 JEAARO COc1ccccc1OCC(=O)c1ccc2c(c1)N(CCCC(=O)NCC[NH+](C)C)C(=O)CO2 ZINC000037275304 569782063 /nfs/dbraw/zinc/78/20/63/569782063.db2.gz LXSBTDITCYKMIS-UHFFFAOYSA-N 1 0 469.538 2.140 50 0 JEAARO COc1ccc(S(=O)(=O)N[C@H](C(=O)NCc2cccc(OCC[NH+](C)C)c2)C(C)C)cc1 ZINC000040151654 569819854 /nfs/dbraw/zinc/81/98/54/569819854.db2.gz MNEMAMHRBPLFAZ-QFIPXVFZSA-N 1 0 463.600 2.255 50 0 JEAARO CC[N@H+](CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1)C1C2CC3CC(C2)CC1C3 ZINC000040155668 569820904 /nfs/dbraw/zinc/82/09/04/569820904.db2.gz SNCFNSTVCLKDOL-UHFFFAOYSA-N 1 0 475.655 2.470 50 0 JEAARO Cc1ccc(NC(=O)NC[C@@H]2CCCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000230131448 570045593 /nfs/dbraw/zinc/04/55/93/570045593.db2.gz XCIXNQGLSWOCGV-GMAHTHKFSA-N 1 0 459.635 2.302 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCC[N@@H+]3CCCC[C@H]3C)CC2=O)cc1 ZINC000245225097 570054750 /nfs/dbraw/zinc/05/47/50/570054750.db2.gz MONODNKMOZLKNB-MOPGFXCFSA-N 1 0 464.632 2.061 50 0 JEAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000245318924 570064134 /nfs/dbraw/zinc/06/41/34/570064134.db2.gz XMLXGBKNGMFWHC-TZKYFUQOSA-N 1 0 475.545 2.288 50 0 JEAARO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+](C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000003621641 194341947 /nfs/dbraw/zinc/34/19/47/194341947.db2.gz QYDHAYHXSOZENC-DHIUTWEWSA-N 1 0 471.554 2.309 50 0 JEAARO OCCNc1nc(OCC(F)(F)F)nc(N2CC[NH+](C34CC5CC(CC(C5)C3)C4)CC2)n1 ZINC000004079164 194375550 /nfs/dbraw/zinc/37/55/50/194375550.db2.gz BDOVNEMZOFSQOI-UHFFFAOYSA-N 1 0 456.513 2.308 50 0 JEAARO O=C(c1cccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009860380 195000839 /nfs/dbraw/zinc/00/08/39/195000839.db2.gz FNSUMAKNBWNIDW-PMACEKPBSA-N 1 0 462.641 2.457 50 0 JEAARO O=C(c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1)N1CC[NH+](C2CCCCC2)CC1 ZINC000009860381 195000857 /nfs/dbraw/zinc/00/08/57/195000857.db2.gz FNSUMAKNBWNIDW-WOJBJXKFSA-N 1 0 462.641 2.457 50 0 JEAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1 ZINC000009909996 195020938 /nfs/dbraw/zinc/02/09/38/195020938.db2.gz XVJIUHJRAFXGJA-QGZVFWFLSA-N 1 0 455.544 2.101 50 0 JEAARO CC(=O)c1ccc(S(=O)(=O)N(C)CCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000012613592 195054419 /nfs/dbraw/zinc/05/44/19/195054419.db2.gz OQAOMLKJLMVMAF-UHFFFAOYSA-N 1 0 473.599 2.075 50 0 JEAARO CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2OC(C)=O ZINC000012878408 195167379 /nfs/dbraw/zinc/16/73/79/195167379.db2.gz NBSGWPHGOSGHFG-JYPUNNSXSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1ccc(C)c2C ZINC000020757451 195216317 /nfs/dbraw/zinc/21/63/17/195216317.db2.gz GAMXDHAMYUEFIM-YHZQYDDPSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(C)cc1C)CC2 ZINC000020778166 195224184 /nfs/dbraw/zinc/22/41/84/195224184.db2.gz KSVSZCFVNQJZNV-HXUWFJFHSA-N 1 0 481.593 2.476 50 0 JEAARO CC[C@H]1CN(C(=O)N2CCC(C(=O)NCCN3CC[NH+](CC)CC3)CC2)c2ccccc2O1 ZINC000020902408 195241783 /nfs/dbraw/zinc/24/17/83/195241783.db2.gz SRTUIBSWSBNZCY-NRFANRHFSA-N 1 0 457.619 2.250 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000020918118 195246836 /nfs/dbraw/zinc/24/68/36/195246836.db2.gz AZGHZENUIXVVRA-HSZRJFAPSA-N 1 0 451.571 2.082 50 0 JEAARO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@@H](C(=O)NCCN3CC[NH+](C)CC3)C1)nnc2C ZINC000020938724 195254300 /nfs/dbraw/zinc/25/43/00/195254300.db2.gz TVLKQIAXGJTOKS-JOCHJYFZSA-N 1 0 490.656 2.321 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCCC[C@@H]4C)nc(C)n3n2)cc1 ZINC000021525920 195304690 /nfs/dbraw/zinc/30/46/90/195304690.db2.gz CILIHSJLWFJJOI-KRWDZBQOSA-N 1 0 452.559 2.256 50 0 JEAARO C=C1C(N2CCC(C(=O)NCC[NH+](CC)CC)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913582 195331349 /nfs/dbraw/zinc/33/13/49/195331349.db2.gz GGJZGCFIBLDYNE-UHFFFAOYSA-N 1 0 462.616 2.338 50 0 JEAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCCN4CC[NH+](CC)CC4)C3)ccc21 ZINC000021938094 195337761 /nfs/dbraw/zinc/33/77/61/195337761.db2.gz OJZDOEBCOVTRSZ-JOCHJYFZSA-N 1 0 489.686 2.206 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)c1=O ZINC000021944469 195340302 /nfs/dbraw/zinc/34/03/02/195340302.db2.gz ZRQOGTTWVPPOMI-IBGZPJMESA-N 1 0 454.958 2.465 50 0 JEAARO CC[N@@H+]1CCC[C@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)C1 ZINC000058048985 195363382 /nfs/dbraw/zinc/36/33/82/195363382.db2.gz ZKOLQRWYSSSLCD-CQSZACIVSA-N 1 0 464.415 2.476 50 0 JEAARO NC(=O)C1CC[NH+](CCc2ccc(NC(=O)[C@H]3CC(=O)N(c4ccc5c(c4)OCO5)C3)cc2)CC1 ZINC000058195238 195372925 /nfs/dbraw/zinc/37/29/25/195372925.db2.gz ZUAZSWDNBIKLRW-IBGZPJMESA-N 1 0 478.549 2.147 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[C@H](C)[NH+]3CCCC3)CC2)cc1 ZINC000033254667 519729856 /nfs/dbraw/zinc/72/98/56/519729856.db2.gz MHOWCWFAFPSEKL-SFHVURJKSA-N 1 0 464.632 2.426 50 0 JEAARO CC(C)[C@H]([NH2+]CC(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccc2c(c1)OCCCO2 ZINC000016695044 519820655 /nfs/dbraw/zinc/82/06/55/519820655.db2.gz NPRWPZBUOCHAKW-QHCPKHFHSA-N 1 0 461.584 2.141 50 0 JEAARO CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1 ZINC000033121160 519838784 /nfs/dbraw/zinc/83/87/84/519838784.db2.gz XVQOTZJTBXSVFK-UHFFFAOYSA-N 1 0 472.611 2.493 50 0 JEAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4CC)CC2)CC1 ZINC000065022160 519855149 /nfs/dbraw/zinc/85/51/49/519855149.db2.gz YXLXXSDYBZFVJB-UHFFFAOYSA-N 1 0 480.656 2.038 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)CC1 ZINC000033263423 519856459 /nfs/dbraw/zinc/85/64/59/519856459.db2.gz KEFZIEZWMCERQJ-KRWDZBQOSA-N 1 0 470.599 2.197 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000033254578 519857295 /nfs/dbraw/zinc/85/72/95/519857295.db2.gz LSHAWSUXYKJHHU-UHFFFAOYSA-N 1 0 464.676 2.320 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc(-c4ccc(OC)cc4)no3)CC2)CC1 ZINC000020488497 519857380 /nfs/dbraw/zinc/85/73/80/519857380.db2.gz AFUTYJWSDBDTBS-UHFFFAOYSA-N 1 0 470.618 2.496 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971287 519857654 /nfs/dbraw/zinc/85/76/54/519857654.db2.gz ATZQOEPBJDHMCY-OAQYLSRUSA-N 1 0 479.629 2.294 50 0 JEAARO CCCCCCn1c(CN2CC[NH+](Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020519032 520139632 /nfs/dbraw/zinc/13/96/32/520139632.db2.gz LPRMLAGVDUGSGE-UHFFFAOYSA-N 1 0 452.603 2.332 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC[NH+]4CCCC4)C3)ccc21 ZINC000033262795 520139850 /nfs/dbraw/zinc/13/98/50/520139850.db2.gz OEHGOFZROHIAEK-SFHVURJKSA-N 1 0 462.620 2.015 50 0 JEAARO CCOC(=O)C1=C(CNC2CC(C)(C)[NH2+]C(C)(C)C2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000012412579 520517909 /nfs/dbraw/zinc/51/79/09/520517909.db2.gz VPKTVQFGYIXRDK-FQEVSTJZSA-N 1 0 458.559 2.485 50 0 JEAARO CCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033033069 520551758 /nfs/dbraw/zinc/55/17/58/520551758.db2.gz CSZKNMZRPNDPAC-UHFFFAOYSA-N 1 0 473.599 2.337 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(F)cc3)s2)C1 ZINC000033263172 520679312 /nfs/dbraw/zinc/67/93/12/520679312.db2.gz XGMKBWYEOFLONI-OAHLLOKOSA-N 1 0 476.578 2.240 50 0 JEAARO CC[NH+](CC)[C@@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)c1cccc(OC)c1 ZINC000022701002 520832176 /nfs/dbraw/zinc/83/21/76/520832176.db2.gz NBLBBXCHWWWRLV-QFIPXVFZSA-N 1 0 471.602 2.055 50 0 JEAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1OC ZINC000020028212 521279752 /nfs/dbraw/zinc/27/97/52/521279752.db2.gz JTGNZFJBQWSUGK-DHIUTWEWSA-N 1 0 480.565 2.228 50 0 JEAARO CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000014182905 521529223 /nfs/dbraw/zinc/52/92/23/521529223.db2.gz VMYLVLKEYFGUHQ-UHFFFAOYSA-N 1 0 459.568 2.054 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)COc1ccc(C)cc1)CC2 ZINC000014746354 521639953 /nfs/dbraw/zinc/63/99/53/521639953.db2.gz MAOROCOBOHPYOP-HXUWFJFHSA-N 1 0 483.613 2.016 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3cc(C)ccc3C)c2)CC1 ZINC000033033202 521669685 /nfs/dbraw/zinc/66/96/85/521669685.db2.gz VUDAKMYUHBTKQG-UHFFFAOYSA-N 1 0 485.654 2.292 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)C[S@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021651145 521680337 /nfs/dbraw/zinc/68/03/37/521680337.db2.gz JDMVSQUUQCJUKE-UMSFTDKQSA-N 1 0 482.654 2.056 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)cc2)CC1 ZINC000035458432 521683503 /nfs/dbraw/zinc/68/35/03/521683503.db2.gz GEYVAKGMDZHNPO-RUZDIDTESA-N 1 0 489.620 2.205 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)cc2)CC1 ZINC000035458437 521684013 /nfs/dbraw/zinc/68/40/13/521684013.db2.gz GEYVAKGMDZHNPO-VWLOTQADSA-N 1 0 489.620 2.205 50 0 JEAARO C[NH+](C)CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)Cc3cscn3)CC2)C1=O ZINC000014974201 521756646 /nfs/dbraw/zinc/75/66/46/521756646.db2.gz JWELYKLVVPCBEL-VWLOTQADSA-N 1 0 483.638 2.409 50 0 JEAARO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014973704 521777797 /nfs/dbraw/zinc/77/77/97/521777797.db2.gz ISXPFGOGLXIELF-PMACEKPBSA-N 1 0 483.609 2.487 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@@H](c2ccncc2)N2CCOCC2)cc1 ZINC000014995556 522031095 /nfs/dbraw/zinc/03/10/95/522031095.db2.gz QMRLGQDSGUAZBI-RPWUZVMVSA-N 1 0 466.582 2.412 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@@H](O)COc2cccc(OC)c2)cc1 ZINC000012218197 522031598 /nfs/dbraw/zinc/03/15/98/522031598.db2.gz NPSZGEWGEGNLEX-LEWJYISDSA-N 1 0 456.539 2.392 50 0 JEAARO CC[C@@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033033972 522214583 /nfs/dbraw/zinc/21/45/83/522214583.db2.gz AMMIUTMBNMIOFX-MRXNPFEDSA-N 1 0 476.599 2.443 50 0 JEAARO CN(CCc1noc(-c2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)n1)C(=O)c1ccccc1F ZINC000033273576 522995118 /nfs/dbraw/zinc/99/51/18/522995118.db2.gz QXVPKQCERXJUSL-UHFFFAOYSA-N 1 0 494.571 2.168 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccc(F)cc4)c3c2=O)CC1 ZINC000020415830 523896844 /nfs/dbraw/zinc/89/68/44/523896844.db2.gz BHLXKOXXJQHNBU-UHFFFAOYSA-N 1 0 490.583 2.292 50 0 JEAARO CN1CC[N@H+](CCCNC(=O)CCC(=O)N2CC(=O)Nc3ccccc32)[C@@H](c2ccccc2)C1 ZINC000033135555 523897861 /nfs/dbraw/zinc/89/78/61/523897861.db2.gz FROLFSKKKORJBV-HSZRJFAPSA-N 1 0 463.582 2.247 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCN(C4=NS(=O)(=O)c5ccccc54)C3)cc2)CC1 ZINC000014751433 523926360 /nfs/dbraw/zinc/92/63/60/523926360.db2.gz AUDJAFIGGRNRDG-SFHVURJKSA-N 1 0 467.595 2.238 50 0 JEAARO CCc1ccc(C[N@H+]2CCc3c(C(=O)NCCCn4ccnc4)c(OC)cc(=O)n3CC2)cc1 ZINC000014993675 523928593 /nfs/dbraw/zinc/92/85/93/523928593.db2.gz MXZUEIDCBNZTFB-UHFFFAOYSA-N 1 0 463.582 2.494 50 0 JEAARO COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)CN1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000020477520 524023246 /nfs/dbraw/zinc/02/32/46/524023246.db2.gz ZURRHMRSYMDKBJ-UHFFFAOYSA-N 1 0 455.559 2.007 50 0 JEAARO COc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 ZINC000014741058 524025961 /nfs/dbraw/zinc/02/59/61/524025961.db2.gz CANVGMBOZLAFHD-UHFFFAOYSA-N 1 0 450.539 2.022 50 0 JEAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)C3CCN(c4ccc5nncn5n4)CC3)CC2)c1 ZINC000033260462 524126486 /nfs/dbraw/zinc/12/64/86/524126486.db2.gz IUXZQBGJJDUNHL-UHFFFAOYSA-N 1 0 476.629 2.286 50 0 JEAARO Cc1cccc(C(=O)N(C)CCc2noc(-c3ccc(C(=O)NCCN4CC[NH+](C)CC4)cc3)n2)c1 ZINC000033273513 524163274 /nfs/dbraw/zinc/16/32/74/524163274.db2.gz KJCCMLJMBDONBO-UHFFFAOYSA-N 1 0 490.608 2.337 50 0 JEAARO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000022790449 524191592 /nfs/dbraw/zinc/19/15/92/524191592.db2.gz GVMZLEWJVAGVNJ-FQEVSTJZSA-N 1 0 480.634 2.352 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CC[NH+]([C@H]4CCc5ccccc5C4)CC3)CC(=O)N(C)C2=O)c1 ZINC000014989430 524191919 /nfs/dbraw/zinc/19/19/19/524191919.db2.gz KXFQPBGLZMYRJB-NEKDWFFYSA-N 1 0 475.589 2.414 50 0 JEAARO COc1cccc([C@]2(CC(=O)N(C)Cc3csc(C)n3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000014886986 524192098 /nfs/dbraw/zinc/19/20/98/524192098.db2.gz AQTFKOJDVYKHKN-QHCPKHFHSA-N 1 0 458.584 2.067 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1C ZINC000021664332 524325774 /nfs/dbraw/zinc/32/57/74/524325774.db2.gz UNGRXKQCOSFDOW-UHFFFAOYSA-N 1 0 472.611 2.295 50 0 JEAARO Cc1cc(C)n(CC[NH2+]C2CCN(c3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)CC2)n1 ZINC000012244526 524528800 /nfs/dbraw/zinc/52/88/00/524528800.db2.gz MBQORXVSVYLVMX-QHCPKHFHSA-N 1 0 452.603 2.157 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000024836215 525027074 /nfs/dbraw/zinc/02/70/74/525027074.db2.gz GOYFFZOJEFHYEM-UHFFFAOYSA-N 1 0 478.659 2.114 50 0 JEAARO CS(=O)(=O)Nc1cc(C(=O)NCc2ccc(Br)cc2)ccc1N1CC[NH2+]CC1 ZINC000033034381 525214169 /nfs/dbraw/zinc/21/41/69/525214169.db2.gz MHHAICPPTNGFRH-UHFFFAOYSA-N 1 0 467.389 2.160 50 0 JEAARO Cc1ccccc1S(=O)(=O)N(CC(=O)N1CC[NH2+]CC1)Cc1ccc(Br)cc1 ZINC000045974839 525329132 /nfs/dbraw/zinc/32/91/32/525329132.db2.gz OIOSQNBQWYWJJO-UHFFFAOYSA-N 1 0 466.401 2.380 50 0 JEAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCCCN3CCOCC3)C[N@H+](Cc3ccncc3)C2)cn1 ZINC000014741635 525438043 /nfs/dbraw/zinc/43/80/43/525438043.db2.gz SNUXASDLTFBBNY-BJKOFHAPSA-N 1 0 467.614 2.141 50 0 JEAARO Cc1c(N2CCC(C(=O)NCCC[NH+]3CCCCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258798 525822840 /nfs/dbraw/zinc/82/28/40/525822840.db2.gz GIZKRFFEYUKIDG-UHFFFAOYSA-N 1 0 481.641 2.443 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)c3ncn(C)c(=O)c32)cc1 ZINC000064998359 525924366 /nfs/dbraw/zinc/92/43/66/525924366.db2.gz WNCZHLZUYLNXQI-UHFFFAOYSA-N 1 0 499.619 2.365 50 0 JEAARO Cc1csc(-c2cc(S(=O)(=O)NCC[NH+]3CCCC3)cn2CC(=O)N2CCCCC2)n1 ZINC000033307861 526299708 /nfs/dbraw/zinc/29/97/08/526299708.db2.gz YXCNSTGTSMEJTB-UHFFFAOYSA-N 1 0 465.645 2.307 50 0 JEAARO O=C(NCC[NH+]1CCCC1)C1CCN(c2nc3cccnc3n(Cc3ccccc3)c2=O)CC1 ZINC000033258900 526303661 /nfs/dbraw/zinc/30/36/61/526303661.db2.gz MUWYCAKGPPMSEY-UHFFFAOYSA-N 1 0 460.582 2.268 50 0 JEAARO O=C(NCCN1CCOCC1)[C@@H]1C[C@H](COc2cccc(F)c2)C[N@@H+](Cc2ccc(O)cc2)C1 ZINC000014741739 526318104 /nfs/dbraw/zinc/31/81/04/526318104.db2.gz BJDAOCHHNHZISK-FCHUYYIVSA-N 1 0 471.573 2.497 50 0 JEAARO O=C(NCCN1CCOCC1)c1ccc(N2CCC([NH2+]Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000014986516 526320765 /nfs/dbraw/zinc/32/07/65/526320765.db2.gz VYXXPHLKUUCLKW-UHFFFAOYSA-N 1 0 466.582 2.236 50 0 JEAARO O=C(CN(CCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000045974339 526697334 /nfs/dbraw/zinc/69/73/34/526697334.db2.gz BBEIJOUXDCSKPO-UHFFFAOYSA-N 1 0 466.401 2.114 50 0 JEAARO COc1cc2c(cc1OC)[C@@H](c1c([O-])[nH]c(=O)n(-c3ccc(Br)cc3)c1=O)NCC2 ZINC000002129722 554059676 /nfs/dbraw/zinc/05/96/76/554059676.db2.gz ZWLPLTVHVCFZHQ-SFHVURJKSA-N 1 0 474.311 2.246 50 0 biogenic JEAARO CCn1cc(C(=O)NCCC[N@H+]2C[C@H](C)C[C@H](C)C2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000006576999 554552105 /nfs/dbraw/zinc/55/21/05/554552105.db2.gz CRSFHNMDZSWEAV-HDICACEKSA-N 1 0 476.643 2.370 50 0 aggregator JEAARO CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1)C(=O)NCc1ccccc1F ZINC000008918227 554814401 /nfs/dbraw/zinc/81/44/01/554814401.db2.gz ZOSFBBQTRHDASR-ZEQRLZLVSA-N 1 0 482.600 2.391 50 0 biogenic JEAARO CCOc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OCC)c1OCC ZINC000008996596 554857539 /nfs/dbraw/zinc/85/75/39/554857539.db2.gz ARBJPSDXDQNAFE-QGZVFWFLSA-N 1 0 499.612 2.388 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccc(F)cc3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000009060700 554878801 /nfs/dbraw/zinc/87/88/01/554878801.db2.gz DWZPCAZIWFSURG-NHCUHLMSSA-N 1 0 454.502 2.363 50 0 JEAARO COc1ccccc1-n1c(C)c(C)n2c1nc1c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n1C ZINC000009128921 554926325 /nfs/dbraw/zinc/92/63/25/554926325.db2.gz LSUVTPFQCDKQPZ-UHFFFAOYSA-N 1 0 450.543 2.250 50 0 JEAARO COc1ccccc1C[NH+]1CCC(CNC(=O)CCc2c(C)nc3nc(CN)nn3c2C)CC1 ZINC000009407451 555168956 /nfs/dbraw/zinc/16/89/56/555168956.db2.gz SOACWRUUXQXPGF-UHFFFAOYSA-N 1 0 465.602 2.169 50 0 JEAARO Cc1ccc(NC(=O)CSc2nc(N)cc(N)[nH+]2)cc1S(=O)(=O)N1CCCCCC1 ZINC000009464223 555235844 /nfs/dbraw/zinc/23/58/44/555235844.db2.gz UTKMSIXJRJBHPT-UHFFFAOYSA-N 1 0 450.590 2.245 50 0 JEAARO C[NH+]1CCC2(CC1)C[C@@H](NC(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)c1ccccc1O2 ZINC000009465021 555238422 /nfs/dbraw/zinc/23/84/22/555238422.db2.gz CHZYMEFMQFXKCP-JOCHJYFZSA-N 1 0 485.606 2.426 50 0 JEAARO COc1ccc(N2C[C@@H](C)Cn3c4c(nc32)n(C)c(=O)n(CC[NH+]2CCCCC2)c4=O)cc1 ZINC000009518966 555315130 /nfs/dbraw/zinc/31/51/30/555315130.db2.gz XRDHGYUTNOVNLF-QGZVFWFLSA-N 1 0 452.559 2.179 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000009529992 555324636 /nfs/dbraw/zinc/32/46/36/555324636.db2.gz OAFQXXFNZXSTAY-OHQAAIJDSA-N 1 0 450.630 2.360 50 0 JEAARO CCN(C(=O)C[N@@H+]1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009671894 555392609 /nfs/dbraw/zinc/39/26/09/555392609.db2.gz QHYVPMIFQFHTLI-KRWDZBQOSA-N 1 0 453.568 2.419 50 0 JEAARO Cc1nc2c(c(C)c1CCC(=O)NCC1CC[NH+](Cc3ccc(F)cc3)CC1)c(=O)n(C)c(=O)n2C ZINC000009610432 555440704 /nfs/dbraw/zinc/44/07/04/555440704.db2.gz PCCPMCSNGUHMDS-UHFFFAOYSA-N 1 0 495.599 2.349 50 0 JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)cc1 ZINC000009714311 555442819 /nfs/dbraw/zinc/44/28/19/555442819.db2.gz WGCIGONZLNJHKD-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO CCCCCOc1ccc([C@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2C[NH+]2CCOCC2)cc1 ZINC000013510750 555482822 /nfs/dbraw/zinc/48/28/22/555482822.db2.gz ATZAZPYAUVYFQA-BVAGGSTKSA-N 1 0 473.614 2.120 50 0 JEAARO CCCCCOc1ccc([C@@]2(C)C(=O)N(CN3CCOCC3)C(=O)[C@H]2C[NH+]2CCOCC2)cc1 ZINC000013510752 555482850 /nfs/dbraw/zinc/48/28/50/555482850.db2.gz ATZAZPYAUVYFQA-ZEQKJWHPSA-N 1 0 473.614 2.120 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@]32c3ccccc3NC2=O)cc1OC ZINC000013572094 555510692 /nfs/dbraw/zinc/51/06/92/555510692.db2.gz PMUBMKVTKCAKNX-OYSWMMLKSA-N 1 0 463.534 2.323 50 0 JEAARO COC(=O)[C@@H]1CS[C@@H](C(=O)OC)N1C(=O)CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000019925398 555540909 /nfs/dbraw/zinc/54/09/09/555540909.db2.gz CMRUOZXCCZSNSU-URXFXBBRSA-N 1 0 497.617 2.010 50 0 JEAARO COc1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)ccc1Oc1nnnn1-c1ccccc1 ZINC000013717578 555594788 /nfs/dbraw/zinc/59/47/88/555594788.db2.gz UZTYGLORSCCADS-UHFFFAOYSA-N 1 0 480.550 2.443 50 0 JEAARO C[NH+](C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(Br)cc2s1 ZINC000013958435 555661819 /nfs/dbraw/zinc/66/18/19/555661819.db2.gz ORGPEJHVTVUQEN-UHFFFAOYSA-N 1 0 453.362 2.493 50 0 JEAARO COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020153424 555672396 /nfs/dbraw/zinc/67/23/96/555672396.db2.gz QVEZBPQYKKLAIX-FTJBHMTQSA-N 1 0 492.620 2.294 50 0 JEAARO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 ZINC000014230297 555736935 /nfs/dbraw/zinc/73/69/35/555736935.db2.gz OTYVZXCOIMQEAU-SFHVURJKSA-N 1 0 459.568 2.032 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000014244806 555746884 /nfs/dbraw/zinc/74/68/84/555746884.db2.gz DEWDVACQZGUKSW-QHCPKHFHSA-N 1 0 477.671 2.439 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2C[C@@H]1C ZINC000020529187 555794377 /nfs/dbraw/zinc/79/43/77/555794377.db2.gz VAYTUMIEENTFCI-IBGZPJMESA-N 1 0 498.649 2.385 50 0 JEAARO Cc1ccc(C[NH2+]CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)cc1 ZINC000014360579 555798957 /nfs/dbraw/zinc/79/89/57/555798957.db2.gz DDTIRHPWDLFPNS-UHFFFAOYSA-N 1 0 472.611 2.344 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000020533025 555804259 /nfs/dbraw/zinc/80/42/59/555804259.db2.gz YXRYXKHEBYGXDD-HSZRJFAPSA-N 1 0 462.660 2.384 50 0 JEAARO Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)C1)nnc2C ZINC000020564937 555819468 /nfs/dbraw/zinc/81/94/68/555819468.db2.gz MUPMJGRTBQHRKK-JOCHJYFZSA-N 1 0 490.656 2.402 50 0 JEAARO C[NH+]1CCN(CCNC(=O)Cc2ccc(NC(=O)N3CCSc4ncccc43)cc2)CC1 ZINC000020565264 555819874 /nfs/dbraw/zinc/81/98/74/555819874.db2.gz BEBMVZGKYWFZOX-UHFFFAOYSA-N 1 0 454.600 2.132 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000020566506 555820486 /nfs/dbraw/zinc/82/04/86/555820486.db2.gz CFVUVCXNQXAHBL-OYSWMMLKSA-N 1 0 481.524 2.462 50 0 JEAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1 ZINC000014999479 555844055 /nfs/dbraw/zinc/84/40/55/555844055.db2.gz FHBKWZWYFUAPHQ-KRWDZBQOSA-N 1 0 451.527 2.309 50 0 JEAARO CCN(CC[NH+](CC)CC)C(=O)C1CCN(c2cccc3c2C(=O)N(CCOC)C3=O)CC1 ZINC000015007894 555852300 /nfs/dbraw/zinc/85/23/00/555852300.db2.gz BKRHESOQOYUWCA-UHFFFAOYSA-N 1 0 458.603 2.336 50 0 JEAARO COc1cccc(C(=O)N[C@@H](C)c2nnc3n2CC[N@@H+](Cc2ccc(OCCO)cc2)CC3)c1 ZINC000011909742 555856672 /nfs/dbraw/zinc/85/66/72/555856672.db2.gz JPMICNXFVMITEA-SFHVURJKSA-N 1 0 465.554 2.207 50 0 JEAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(OC)cc2OC)CC3)o1 ZINC000011967449 555872591 /nfs/dbraw/zinc/87/25/91/555872591.db2.gz GGIJXGKLUXBLEP-UHFFFAOYSA-N 1 0 455.515 2.023 50 0 JEAARO CN1CCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C[C@@H]1c1ccccc1 ZINC000011978435 555875906 /nfs/dbraw/zinc/87/59/06/555875906.db2.gz ASDWXBVIYATZOE-YIXXDRMTSA-N 1 0 480.584 2.289 50 0 JEAARO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000011997758 555879666 /nfs/dbraw/zinc/87/96/66/555879666.db2.gz LPPQJOUPSASDBU-FQEVSTJZSA-N 1 0 477.608 2.177 50 0 JEAARO CC1CC[NH+](C2(CNS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)CCCCC2)CC1 ZINC000011998508 555881075 /nfs/dbraw/zinc/88/10/75/555881075.db2.gz TWLWZJSQDOPLOJ-UHFFFAOYSA-N 1 0 483.656 2.466 50 0 JEAARO Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCCC[NH+]4CCCCCC4)cc3C(=O)N2C)cc1 ZINC000015723832 555958655 /nfs/dbraw/zinc/95/86/55/555958655.db2.gz PPEZTCPWEKDYMR-HHHXNRCGSA-N 1 0 494.640 2.348 50 0 JEAARO Cc1cc2n(n1)CCC(=O)N2CC(=O)NCCC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000015728784 555969071 /nfs/dbraw/zinc/96/90/71/555969071.db2.gz OWEDEQFVAWPVPO-UHFFFAOYSA-N 1 0 458.994 2.219 50 0 JEAARO O=C(Cn1cnc(S(=O)(=O)N2CCCCC2)c1)NCC1CC[NH+](Cc2cccc(F)c2)CC1 ZINC000015766912 555985856 /nfs/dbraw/zinc/98/58/56/555985856.db2.gz FWRVPPVEORMXHM-UHFFFAOYSA-N 1 0 477.606 2.225 50 0 JEAARO CN1CC[NH+](C2(CNC(=O)C3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)CCCCC2)CC1 ZINC000022935445 555988194 /nfs/dbraw/zinc/98/81/94/555988194.db2.gz DVKSHQXUOWWQCS-UHFFFAOYSA-N 1 0 480.650 2.293 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC3([NH+]4CCN(C)CC4)CCCCC3)CC2)cc1 ZINC000022936636 555989452 /nfs/dbraw/zinc/98/94/52/555989452.db2.gz GYZDVCWBAQWMAR-UHFFFAOYSA-N 1 0 476.687 2.462 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)N1CC[NH+](C3CCCCC3)CC1)N2C(C)=O ZINC000015775908 555994943 /nfs/dbraw/zinc/99/49/43/555994943.db2.gz WUBABJVEIGVNDR-XMMPIXPASA-N 1 0 490.670 2.472 50 0 JEAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)CC1 ZINC000012528151 555996538 /nfs/dbraw/zinc/99/65/38/555996538.db2.gz ROMRXVJSWPZLMH-QHCPKHFHSA-N 1 0 455.946 2.498 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)c(=O)n(C)c2=O)cc1 ZINC000015786483 556005792 /nfs/dbraw/zinc/00/57/92/556005792.db2.gz YWRJKMRAHCEEAB-UHFFFAOYSA-N 1 0 465.529 2.021 50 0 JEAARO Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)CC2)c1C ZINC000023257280 556036010 /nfs/dbraw/zinc/03/60/10/556036010.db2.gz VNLWONYKVDCMPX-DEOSSOPVSA-N 1 0 463.626 2.250 50 0 JEAARO Cn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CC1(N3CCOCC3)CCCCCC1)C2 ZINC000023353760 556048444 /nfs/dbraw/zinc/04/84/44/556048444.db2.gz JINCXTCCHLNCSQ-HXUWFJFHSA-N 1 0 475.703 2.481 50 0 JEAARO COc1ccc(-c2cnc3ncnn3c2N2CCN(C[C@H]3CCC[N@H+](C)C3)CC2)cc1OC ZINC000023434146 556057253 /nfs/dbraw/zinc/05/72/53/556057253.db2.gz WIJPHDCDWSUZJT-SFHVURJKSA-N 1 0 451.575 2.272 50 0 JEAARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015956835 556088770 /nfs/dbraw/zinc/08/87/70/556088770.db2.gz MKDNVSRAXSLRMW-HZNUMKHLSA-N 1 0 451.504 2.093 50 0 biogenic JEAARO COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000015958365 556089846 /nfs/dbraw/zinc/08/98/46/556089846.db2.gz GOVOPBOLMZPCLW-DOGKRZLPSA-N 1 0 465.531 2.151 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000015970357 556096273 /nfs/dbraw/zinc/09/62/73/556096273.db2.gz ZRQRINDWSNDLFI-PUFAWVJESA-N 1 0 478.936 2.431 50 0 biogenic JEAARO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000016010250 556109905 /nfs/dbraw/zinc/10/99/05/556109905.db2.gz JBSPXJAOOCZBFC-UJAPCULTSA-N 1 0 494.935 2.042 50 0 JEAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]31)C(=O)N2 ZINC000016011688 556110542 /nfs/dbraw/zinc/11/05/42/556110542.db2.gz NPAOAGODUNSGTM-XITLKHQFSA-N 1 0 487.343 2.492 50 0 JEAARO CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000016012573 556111333 /nfs/dbraw/zinc/11/13/33/556111333.db2.gz SISNMOGMCWYMIA-UJAPCULTSA-N 1 0 480.952 2.401 50 0 JEAARO CCOc1ccc(C(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1OCC ZINC000024023220 556116997 /nfs/dbraw/zinc/11/69/97/556116997.db2.gz CITVBSVKHBLJSD-UHFFFAOYSA-N 1 0 468.602 2.297 50 0 JEAARO CCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)cc1 ZINC000024023280 556117044 /nfs/dbraw/zinc/11/70/44/556117044.db2.gz XFQUCILTENUDDY-UHFFFAOYSA-N 1 0 475.615 2.311 50 0 JEAARO COc1ccc([C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)[NH+](C)C)cc1 ZINC000012860563 556119371 /nfs/dbraw/zinc/11/93/71/556119371.db2.gz QRPUKVFGFQILQP-OAQYLSRUSA-N 1 0 464.563 2.153 50 0 JEAARO COCCCN(C(=O)C[N@H+](C)C1CCCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012940466 556154328 /nfs/dbraw/zinc/15/43/28/556154328.db2.gz IYSMHLBYMJFPHZ-UHFFFAOYSA-N 1 0 471.602 2.191 50 0 JEAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCC3)c2)CC1 ZINC000013110090 556311081 /nfs/dbraw/zinc/31/10/81/556311081.db2.gz SWVORTKZMVHOLR-UHFFFAOYSA-N 1 0 484.622 2.065 50 0 JEAARO COc1cc(C[N@H+]2CCc3nnc(CCNC(=O)Cc4ccc(F)cc4)n3CC2)ccc1O ZINC000019742044 556364568 /nfs/dbraw/zinc/36/45/68/556364568.db2.gz LKILHDUQHWXEGY-UHFFFAOYSA-N 1 0 453.518 2.091 50 0 JEAARO CCOc1cc(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)ccc1OC ZINC000019744139 556365525 /nfs/dbraw/zinc/36/55/25/556365525.db2.gz BJSNMJOGBXUGQZ-UHFFFAOYSA-N 1 0 479.581 2.481 50 0 JEAARO CC[NH+](CC)[C@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 ZINC000031657905 556401228 /nfs/dbraw/zinc/40/12/28/556401228.db2.gz BRRYGFUIUIEAFC-QFIPXVFZSA-N 1 0 459.612 2.390 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3c(Cl)cccc3Cl)CC2)C1 ZINC000032863577 556515218 /nfs/dbraw/zinc/51/52/18/556515218.db2.gz YBQLPPSLICBUKH-INIZCTEOSA-N 1 0 493.457 2.366 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]3CCCCCC3)CC1)OCC(=O)N2 ZINC000032958658 556573328 /nfs/dbraw/zinc/57/33/28/556573328.db2.gz CHERJPZECWDSIW-UHFFFAOYSA-N 1 0 492.642 2.109 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000057414473 569599643 /nfs/dbraw/zinc/59/96/43/569599643.db2.gz XGAGSOKMVYOHSM-DEOSSOPVSA-N 1 0 480.565 2.303 50 0 JEAARO O=C(CSc1nnnn1C1CC1)Nc1ccccc1N1CC[NH+](CCc2ccncc2)CC1 ZINC000060365663 569608956 /nfs/dbraw/zinc/60/89/56/569608956.db2.gz URJRJFIMVPFNPF-UHFFFAOYSA-N 1 0 464.599 2.499 50 0 JEAARO Cc1ccc(NC(=O)c2nnc(CSCC(=O)NCCCN3CC[NH+](C)CC3)s2)cc1 ZINC000032987093 569609313 /nfs/dbraw/zinc/60/93/13/569609313.db2.gz ILUFSAZVNCSYIN-UHFFFAOYSA-N 1 0 462.645 2.086 50 0 JEAARO OC[C@@H](c1ccc2c(c1)OCO2)[N@H+](CCc1nnc2ccccn21)C[C@@H](O)c1ccc2c(c1)OCO2 ZINC000062577281 569611515 /nfs/dbraw/zinc/61/15/15/569611515.db2.gz WXKPJYMZBOBKQH-VQTJNVASSA-N 1 0 490.516 2.498 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2 ZINC000064450764 569617294 /nfs/dbraw/zinc/61/72/94/569617294.db2.gz CCJKZEVONPBROT-MRXNPFEDSA-N 1 0 475.571 2.025 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCCC[C@@H]3C(=O)NCC[NH+]3CCCCCC3)ccc21 ZINC000033023700 569619594 /nfs/dbraw/zinc/61/95/94/569619594.db2.gz FMVDJOAUMUMHNF-JOCHJYFZSA-N 1 0 476.647 2.377 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc4ccccc4n(CC)c3=O)CC2)CC1 ZINC000064775772 569627728 /nfs/dbraw/zinc/62/77/28/569627728.db2.gz KJCDMAFCDPXWRI-UHFFFAOYSA-N 1 0 468.646 2.167 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc(-n3nc(OCc4cccc(F)c4)ccc3=O)cc2)CC1 ZINC000064873462 569641001 /nfs/dbraw/zinc/64/10/01/569641001.db2.gz ALUYGWWRGMLUPW-UHFFFAOYSA-N 1 0 479.556 2.318 50 0 JEAARO CC(C)[N@H+](C)C[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)co2)CC1 ZINC000034677114 569641722 /nfs/dbraw/zinc/64/17/22/569641722.db2.gz QDXLAKJVTNYHLH-FQEVSTJZSA-N 1 0 497.562 2.442 50 0 JEAARO CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccccc4)CC3)co2)CC1 ZINC000034677737 569642147 /nfs/dbraw/zinc/64/21/47/569642147.db2.gz SXSZJZHBDOEBPG-JOCHJYFZSA-N 1 0 455.603 2.306 50 0 JEAARO CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677715 569642190 /nfs/dbraw/zinc/64/21/90/569642190.db2.gz YZKSDRLXJLVOQB-JOCHJYFZSA-N 1 0 473.593 2.445 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCOCC3)s2)n(C)c1C ZINC000065036121 569653005 /nfs/dbraw/zinc/65/30/05/569653005.db2.gz PQPWXKMUVCGUHN-KRWDZBQOSA-N 1 0 495.671 2.000 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2cc(F)cc(F)c2)cc1 ZINC000065074693 569657359 /nfs/dbraw/zinc/65/73/59/569657359.db2.gz PKLICAXVCNSRAS-UHFFFAOYSA-N 1 0 491.564 2.238 50 0 biogenic JEAARO Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc3c(c2)OCO3)cc1C ZINC000065074824 569657412 /nfs/dbraw/zinc/65/74/12/569657412.db2.gz AOWGELSNOWKSOO-UHFFFAOYSA-N 1 0 470.595 2.347 50 0 biogenic JEAARO CC[NH+](CC)CCCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000065152189 569669763 /nfs/dbraw/zinc/66/97/63/569669763.db2.gz PCOVXICIJJUSKB-UHFFFAOYSA-N 1 0 497.065 2.046 50 0 JEAARO Cc1nc2ccc(S(=O)(=O)N3CCN(c4cc(N5CCOCC5)nc(C)[nH+]4)CC3)cc2s1 ZINC000065362324 569675142 /nfs/dbraw/zinc/67/51/42/569675142.db2.gz XRSKNHVUGJLDJC-UHFFFAOYSA-N 1 0 474.612 2.051 50 0 JEAARO Cc1cc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000065361988 569675284 /nfs/dbraw/zinc/67/52/84/569675284.db2.gz LDXICASNXYIOCK-UHFFFAOYSA-N 1 0 453.568 2.286 50 0 JEAARO COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCc2ccccc2)cc(OC)c1OC ZINC000035421700 569692337 /nfs/dbraw/zinc/69/23/37/569692337.db2.gz MATGRWIIERDEMD-UHFFFAOYSA-N 1 0 455.555 2.219 50 0 JEAARO CC[NH+]1CCN(Cc2ccc(NC(=O)CNC(=O)[C@H]3c4ccccc4C(=O)N3C3CC3)cc2)CC1 ZINC000069947073 569694118 /nfs/dbraw/zinc/69/41/18/569694118.db2.gz WCZAMZMAPVXCGL-RUZDIDTESA-N 1 0 475.593 2.238 50 0 JEAARO CS(=O)(=O)N1CCCc2ccc(NC(=O)C(=O)NCC[NH+]3CCC(c4cccs4)CC3)cc21 ZINC000077104331 569704897 /nfs/dbraw/zinc/70/48/97/569704897.db2.gz WJPFUZDJVLECCY-UHFFFAOYSA-N 1 0 490.651 2.395 50 0 JEAARO Cn1cc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)[NH+](C)C)c2ccccc21 ZINC000077171702 569704947 /nfs/dbraw/zinc/70/49/47/569704947.db2.gz AJAAJVWLLUTNKE-QHCPKHFHSA-N 1 0 497.621 2.248 50 0 JEAARO CCOC(=O)N1CCN(C(=O)C[NH+]2CCC(COCc3cc(OC)cc(OC)c3)CC2)CC1 ZINC000077191418 569705134 /nfs/dbraw/zinc/70/51/34/569705134.db2.gz HVDPSTUZIVADFP-UHFFFAOYSA-N 1 0 463.575 2.233 50 0 JEAARO Cc1cccc(N2CC[NH+](CCCCNC(=O)[C@@H](c3ccccc3)N3CCS(=O)(=O)CC3)CC2)c1 ZINC000084210756 569708942 /nfs/dbraw/zinc/70/89/42/569708942.db2.gz FDTGIVGWRLHNJS-AREMUKBSSA-N 1 0 498.693 2.485 50 0 JEAARO CCc1cc(N2CCN(C(C)=O)CC2)nc(SCc2cccc(C(=O)NCC[NH+](C)C)c2)n1 ZINC000096211157 569738248 /nfs/dbraw/zinc/73/82/48/569738248.db2.gz GOHQPZRIJXVZRT-UHFFFAOYSA-N 1 0 470.643 2.291 50 0 JEAARO CCN1C2=C(C(=O)N(CC(=O)NCC[NH+](C)C)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035967135 569738703 /nfs/dbraw/zinc/73/87/03/569738703.db2.gz NNLSEIIQBNNZEZ-XMMPIXPASA-N 1 0 477.565 2.339 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000096221770 569739085 /nfs/dbraw/zinc/73/90/85/569739085.db2.gz BTHXAPUXVRAWKI-ILWGZMRPSA-N 1 0 456.587 2.319 50 0 biogenic JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccc(I)cc1 ZINC000096576748 569741551 /nfs/dbraw/zinc/74/15/51/569741551.db2.gz BDEVAMKFFXOVJO-UHFFFAOYSA-N 1 0 492.361 2.164 50 0 JEAARO Cc1ccccc1C(=O)N1CCC2(CC1)OC[C@H](C(=O)NCC[NH+](C)C)N2C(=O)c1ccccc1 ZINC000035986804 569743118 /nfs/dbraw/zinc/74/31/18/569743118.db2.gz NKYWLHZURDWUJM-HSZRJFAPSA-N 1 0 478.593 2.146 50 0 JEAARO Cc1ccccc1C(=O)N1CCC2(CC1)OC[C@@H](C(=O)NCC[NH+](C)C)N2C(=O)c1ccccc1 ZINC000035986803 569743127 /nfs/dbraw/zinc/74/31/27/569743127.db2.gz NKYWLHZURDWUJM-QHCPKHFHSA-N 1 0 478.593 2.146 50 0 JEAARO Cc1cccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccccc2)c1 ZINC000035986881 569743150 /nfs/dbraw/zinc/74/31/50/569743150.db2.gz PGAOJOBFHGSABV-QHCPKHFHSA-N 1 0 478.593 2.146 50 0 JEAARO Cc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccc(C)c2)CC3)c1 ZINC000035987149 569743309 /nfs/dbraw/zinc/74/33/09/569743309.db2.gz WXOKZWRWYZNEKF-DEOSSOPVSA-N 1 0 492.620 2.455 50 0 JEAARO CC[NH+]1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(c5ccccc5)CC4)n3)c(C)n2)CC1 ZINC000036235769 569757576 /nfs/dbraw/zinc/75/75/76/569757576.db2.gz YHIQAUJKENQSKU-UHFFFAOYSA-N 1 0 460.586 2.004 50 0 JEAARO C[NH+](C)Cc1ccccc1CNS(=O)(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000040058581 569815190 /nfs/dbraw/zinc/81/51/90/569815190.db2.gz VWHFAKXUGYYDHA-UHFFFAOYSA-N 1 0 451.614 2.401 50 0 JEAARO CC[C@H](CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C)[N@@H+]1CCc2ccccc2C1 ZINC000040081368 569815712 /nfs/dbraw/zinc/81/57/12/569815712.db2.gz GHDUKCINPVOTTD-OAQYLSRUSA-N 1 0 459.612 2.486 50 0 JEAARO CC[C@@H](CNC(=O)c1cc(S(=O)(=O)NCCOC)ccc1C)[N@@H+]1CCc2ccccc2C1 ZINC000040081366 569815719 /nfs/dbraw/zinc/81/57/19/569815719.db2.gz GHDUKCINPVOTTD-NRFANRHFSA-N 1 0 459.612 2.486 50 0 JEAARO COc1cccc(C[NH+]2CCC(NC(=O)CN(C)S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1 ZINC000040157505 569821692 /nfs/dbraw/zinc/82/16/92/569821692.db2.gz JALKPXPTJFATQF-UHFFFAOYSA-N 1 0 473.595 2.299 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000103868936 569838767 /nfs/dbraw/zinc/83/87/67/569838767.db2.gz OAFQXXFNZXSTAY-QXGSTGNESA-N 1 0 450.630 2.360 50 0 JEAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1 ZINC000245245430 570059039 /nfs/dbraw/zinc/05/90/39/570059039.db2.gz LKINDXDWCQDAOQ-OPYAIIAOSA-N 1 0 458.628 2.313 50 0 JEAARO O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000004162245 194381658 /nfs/dbraw/zinc/38/16/58/194381658.db2.gz MWMVENYKLDHQBM-QHCPKHFHSA-N 1 0 474.623 2.402 50 0 JEAARO O=C(CNC(=O)Cn1ccc2ccccc2c1=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000004057188 194373212 /nfs/dbraw/zinc/37/32/12/194373212.db2.gz QXNDGEQWUVIXRO-UHFFFAOYSA-N 1 0 496.011 2.100 50 0 JEAARO O=C(CCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004110642 194379320 /nfs/dbraw/zinc/37/93/20/194379320.db2.gz LSMQYVQOGSNISU-UHFFFAOYSA-N 1 0 470.595 2.021 50 0 JEAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)C1 ZINC000004110800 194379440 /nfs/dbraw/zinc/37/94/40/194379440.db2.gz CVZVXEIKYKIHIG-KDURUIRLSA-N 1 0 488.654 2.421 50 0 JEAARO CCOC(=O)C[C@H](Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1)c1ccccc1Cl ZINC000004111148 194379633 /nfs/dbraw/zinc/37/96/33/194379633.db2.gz KZBGGLZPIXJGLN-SFHVURJKSA-N 1 0 476.965 2.305 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H](C)NS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009338873 194700151 /nfs/dbraw/zinc/70/01/51/194700151.db2.gz LNTXHUJPKBLPNO-SFHVURJKSA-N 1 0 488.610 2.295 50 0 JEAARO Cc1sc2ncn(CC(=O)NCCCC(=O)NCCC[NH+]3CCC(C)CC3)c(=O)c2c1C ZINC000009775738 194952787 /nfs/dbraw/zinc/95/27/87/194952787.db2.gz YAAFAQUCMVBYPD-UHFFFAOYSA-N 1 0 461.632 2.209 50 0 JEAARO O=C(NCCC[NH+]1CCCCCC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838259 194988009 /nfs/dbraw/zinc/98/80/09/194988009.db2.gz WDEYMLSVETXNGQ-KRWDZBQOSA-N 1 0 465.645 2.474 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)c2)CC1 ZINC000009860335 195000673 /nfs/dbraw/zinc/00/06/73/195000673.db2.gz ZXFORSPIMMWTSB-MOPGFXCFSA-N 1 0 450.630 2.219 50 0 JEAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000012651998 195076584 /nfs/dbraw/zinc/07/65/84/195076584.db2.gz WXVPOUZYXUBBMW-UHFFFAOYSA-N 1 0 478.984 2.458 50 0 JEAARO C[C@H]1C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@H](C)O1 ZINC000012765724 195113355 /nfs/dbraw/zinc/11/33/55/195113355.db2.gz UKVWFXOCFMPDIN-OALUTQOASA-N 1 0 463.644 2.192 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)N2CCC[N@H+](Cc3ccc(C)cc3)CC2)cc1 ZINC000012779207 195123318 /nfs/dbraw/zinc/12/33/18/195123318.db2.gz AAZREDPBRXPJNX-LJQANCHMSA-N 1 0 472.611 2.355 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)c(C)c1 ZINC000012821859 195149867 /nfs/dbraw/zinc/14/98/67/195149867.db2.gz UCYLIRKYBBOUCA-JOCHJYFZSA-N 1 0 465.660 2.486 50 0 JEAARO CC(C)(CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[NH+]1CCCCC1 ZINC000012892245 195173661 /nfs/dbraw/zinc/17/36/61/195173661.db2.gz NJMCFYXGDCHNMA-UHFFFAOYSA-N 1 0 465.616 2.239 50 0 JEAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000020614656 195186954 /nfs/dbraw/zinc/18/69/54/195186954.db2.gz NXVBISZMYZNMIM-QGZVFWFLSA-N 1 0 458.005 2.101 50 0 JEAARO COc1ccc(CN2C[C@@H](C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)CC2=O)cc1 ZINC000020724461 195206920 /nfs/dbraw/zinc/20/69/20/195206920.db2.gz QSNIFEDDCQWMSR-DEOSSOPVSA-N 1 0 464.610 2.368 50 0 JEAARO O=C(C[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020726770 195207824 /nfs/dbraw/zinc/20/78/24/195207824.db2.gz HCQCFSGPACRXFK-FQEVSTJZSA-N 1 0 464.522 2.007 50 0 JEAARO C[C@@]1(C2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CC2)NC(=O)N(CCN2CCOCC2)C1=O ZINC000020777372 195224138 /nfs/dbraw/zinc/22/41/38/195224138.db2.gz PLAVPRAMILNQMX-DEOSSOPVSA-N 1 0 489.016 2.253 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCC[NH+]1CCCCCC1 ZINC000021022425 195267773 /nfs/dbraw/zinc/26/77/73/195267773.db2.gz AJSOZGJGHNFTMP-HSZRJFAPSA-N 1 0 476.643 2.131 50 0 JEAARO CC[N@H+](CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2)Cc1ccccc1 ZINC000021887776 195325475 /nfs/dbraw/zinc/32/54/75/195325475.db2.gz WMPYGQCYFMQXOJ-UHFFFAOYSA-N 1 0 477.627 2.072 50 0 biogenic JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1c2ccccc2n(Cc2ccc(Cl)cc2)c(=O)c1=O ZINC000021944466 195340321 /nfs/dbraw/zinc/34/03/21/195340321.db2.gz ZRQOGTTWVPPOMI-LJQANCHMSA-N 1 0 454.958 2.465 50 0 JEAARO Cc1ccc(C)n1C1CC[NH+](CC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000058136778 195366274 /nfs/dbraw/zinc/36/62/74/195366274.db2.gz KWLZTWZOWGVKGF-UHFFFAOYSA-N 1 0 474.627 2.079 50 0 JEAARO CN(C[C@H](NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccccc1)C1CC[NH+](C)CC1 ZINC000058157101 195367351 /nfs/dbraw/zinc/36/73/51/195367351.db2.gz DJHHEHOSCBGVAS-NRFANRHFSA-N 1 0 452.555 2.029 50 0 JEAARO COc1cccc(NC(=O)COc2ccc(C(=O)NCCC[N@@H+]3CCC[C@@H]3C(=O)N(C)C)cc2)c1 ZINC000058307619 195377038 /nfs/dbraw/zinc/37/70/38/195377038.db2.gz UXOKERSWGJKWSZ-HSZRJFAPSA-N 1 0 482.581 2.385 50 0 JEAARO CS(=O)(=O)Nc1cc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1N1CC[NH2+]CC1 ZINC000096495059 130106773 /nfs/dbraw/zinc/10/67/73/130106773.db2.gz OSKGGWISUGCERY-UHFFFAOYSA-N 1 0 478.018 2.084 50 0 JEAARO CC(=O)NCCNC(=O)[C@H]1C[C@@H](C(=O)Nc2ccc(F)cc2)C[N@H+](CCc2ccccc2)C1 ZINC000014733217 519666577 /nfs/dbraw/zinc/66/65/77/519666577.db2.gz ZKSJBIHJCDEGRQ-LEWJYISDSA-N 1 0 454.546 2.197 50 0 JEAARO CC(=O)Nc1ccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccc(Br)cc2)cc1 ZINC000033032804 519709474 /nfs/dbraw/zinc/70/94/74/519709474.db2.gz DBYUAKCZQZHIDC-UHFFFAOYSA-N 1 0 473.371 2.482 50 0 JEAARO CC(C)OCCCN(CCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045944842 519762168 /nfs/dbraw/zinc/76/21/68/519762168.db2.gz ZDKNKPAEATWOTF-UHFFFAOYSA-N 1 0 476.437 2.077 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](CC)O4)C2)CC1 ZINC000035396641 519856375 /nfs/dbraw/zinc/85/63/75/519856375.db2.gz COBFPKNERPQGHK-QUCCMNQESA-N 1 0 492.642 2.059 50 0 JEAARO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(=O)CC)cc2)c1 ZINC000033034213 519898598 /nfs/dbraw/zinc/89/85/98/519898598.db2.gz HUPHPDJBBYHAFK-UHFFFAOYSA-N 1 0 473.599 2.385 50 0 JEAARO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033034201 519898934 /nfs/dbraw/zinc/89/89/34/519898934.db2.gz GDCPIFAADZJCTR-UHFFFAOYSA-N 1 0 462.572 2.054 50 0 JEAARO CCOC(=O)C1=C(C[NH2+]CCOc2ccc(OC)cc2)NC(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000012412583 520518273 /nfs/dbraw/zinc/51/82/73/520518273.db2.gz KJWFLANXTPIJBZ-QFIPXVFZSA-N 1 0 469.494 2.264 50 0 JEAARO CC[NH+](CC)C[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)co2)CC1 ZINC000034677112 520736682 /nfs/dbraw/zinc/73/66/82/520736682.db2.gz XXSYGASAOMYOEZ-FQEVSTJZSA-N 1 0 497.562 2.444 50 0 JEAARO CCOC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)ccc2C)c1 ZINC000033033215 520742723 /nfs/dbraw/zinc/74/27/23/520742723.db2.gz RNYOJSAFQZJTRO-UHFFFAOYSA-N 1 0 488.610 2.149 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018077748 521092726 /nfs/dbraw/zinc/09/27/26/521092726.db2.gz CBEQSWYDIKCIBV-XZOQPEGZSA-N 1 0 496.564 2.241 50 0 JEAARO CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000020392361 521369123 /nfs/dbraw/zinc/36/91/23/521369123.db2.gz OVUNHECPOQUODP-UHFFFAOYSA-N 1 0 485.585 2.098 50 0 JEAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033626 521412694 /nfs/dbraw/zinc/41/26/94/521412694.db2.gz NVEZXWBEIHOUSE-UHFFFAOYSA-N 1 0 472.611 2.322 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)c(C)c3)c2)CC1 ZINC000033033342 521669800 /nfs/dbraw/zinc/66/98/00/521669800.db2.gz QLAIZIKSXSYENK-UHFFFAOYSA-N 1 0 485.654 2.292 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)CC1 ZINC000033315269 521680687 /nfs/dbraw/zinc/68/06/87/521680687.db2.gz WPGZZTQRRLGKTK-HXUWFJFHSA-N 1 0 459.664 2.306 50 0 JEAARO C[NH+](C)CCNC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)n(Cc2cccc(Cl)c2)c1=O ZINC000036085752 521789107 /nfs/dbraw/zinc/78/91/07/521789107.db2.gz SMOQMQPMSZLRFQ-UHFFFAOYSA-N 1 0 462.337 2.041 50 0 JEAARO COC(=O)c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(OC)cc4)n3CC2)cc1 ZINC000020449841 522018486 /nfs/dbraw/zinc/01/84/86/522018486.db2.gz WUELMWIJXOAJMW-UHFFFAOYSA-N 1 0 463.538 2.104 50 0 JEAARO CCc1nc(-c2ccc(C)c(S(=O)(=O)NCC(=O)N3CC[NH+](C4CCCCC4)CC3)c2)no1 ZINC000033276168 522146694 /nfs/dbraw/zinc/14/66/94/522146694.db2.gz WTDHSJVBDHDWGL-UHFFFAOYSA-N 1 0 475.615 2.363 50 0 JEAARO CC[C@@H](C)[C@H]([NH3+])C(=O)NCCCCCC(=O)N1CCOCCOc2ccccc2OCCOCC1 ZINC000004577559 522367803 /nfs/dbraw/zinc/36/78/03/522367803.db2.gz WZNJYMWLHLXODV-BWKNWUBXSA-N 1 0 493.645 2.370 50 0 JEAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](C[C@@H](C)Cc2ccc4c(c2)OCO4)CC3)o1 ZINC000014989177 522962017 /nfs/dbraw/zinc/96/20/17/522962017.db2.gz ORPBCJAHSUOKQY-KRWDZBQOSA-N 1 0 481.553 2.413 50 0 JEAARO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3ccc(O)cc3)CC2)C1=O ZINC000014752149 523172721 /nfs/dbraw/zinc/17/27/21/523172721.db2.gz HXMLNMJEOSAEEQ-UHFFFAOYSA-N 1 0 451.523 2.407 50 0 JEAARO CCn1c(N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)C2)cc(=O)n(C)c1=O ZINC000035455383 523210449 /nfs/dbraw/zinc/21/04/49/523210449.db2.gz IMTSGOOGZIHHNY-QHCPKHFHSA-N 1 0 495.668 2.429 50 0 JEAARO COCCCN1C(=O)C[C@@](CC(=O)N2CCC([NH+]3CCSCC3)CC2)(c2ccccc2C)C1=O ZINC000014996070 523284398 /nfs/dbraw/zinc/28/43/98/523284398.db2.gz JCDMQDGOOAXPIW-SANMLTNESA-N 1 0 487.666 2.458 50 0 JEAARO CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)c1 ZINC000035428674 523565128 /nfs/dbraw/zinc/56/51/28/523565128.db2.gz UWIJSNUMDDDTQI-FQEVSTJZSA-N 1 0 459.616 2.085 50 0 JEAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(Cl)c2)ccc1N1CC[NH2+]CC1 ZINC000033121317 523922404 /nfs/dbraw/zinc/92/24/04/523922404.db2.gz APVJAPDHGVUSJD-UHFFFAOYSA-N 1 0 466.991 2.235 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c(OC)c1 ZINC000020451660 524039494 /nfs/dbraw/zinc/03/94/94/524039494.db2.gz PMHLQYADBPFTOU-UHFFFAOYSA-N 1 0 465.554 2.091 50 0 JEAARO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+](C)C)nn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000036087637 524761491 /nfs/dbraw/zinc/76/14/91/524761491.db2.gz YTDVAMBNKLAVHE-UHFFFAOYSA-N 1 0 475.471 2.061 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4ccccc4)C3)CC2)c1 ZINC000048339858 524875470 /nfs/dbraw/zinc/87/54/70/524875470.db2.gz MSJKBUGUHNQAMA-NRFANRHFSA-N 1 0 487.622 2.449 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccnc3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033819 525077938 /nfs/dbraw/zinc/07/79/38/525077938.db2.gz UJYCBAQMRWZHQF-UHFFFAOYSA-N 1 0 481.578 2.231 50 0 JEAARO Cc1ccccc1Cn1c2ccccc2c2cnn(CC(=O)NCCN3CC[NH+](C)CC3)c(=O)c21 ZINC000020415788 525209624 /nfs/dbraw/zinc/20/96/24/525209624.db2.gz RKTNDONHUZUMFY-UHFFFAOYSA-N 1 0 472.593 2.072 50 0 JEAARO C[C@H]([NH2+]CC1(N2CCOCC2)CCCCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000033039558 525319111 /nfs/dbraw/zinc/31/91/11/525319111.db2.gz NAAJBRIIBZZMGE-FQEVSTJZSA-N 1 0 478.659 2.423 50 0 JEAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NC[C@@H]2CCCO2)ccc1N1CC[NH2+]CC1 ZINC000033033705 525332497 /nfs/dbraw/zinc/33/24/97/525332497.db2.gz VAJKVUAZDUNOQT-IBGZPJMESA-N 1 0 458.584 2.114 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033692 525590644 /nfs/dbraw/zinc/59/06/44/525590644.db2.gz ORONHPQTKMYAAF-FQEVSTJZSA-N 1 0 472.611 2.423 50 0 JEAARO Cc1c(C(=O)NCCN2CCN(c3ccccc3F)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000033048265 525612563 /nfs/dbraw/zinc/61/25/63/525612563.db2.gz WVJWRZFPHWFJQO-UHFFFAOYSA-N 1 0 497.644 2.443 50 0 JEAARO COc1cccc(S(=O)(=O)Nc2cc(C(=O)NCc3cccnc3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033845 526243936 /nfs/dbraw/zinc/24/39/36/526243936.db2.gz XPKNVQANDQLNQR-UHFFFAOYSA-N 1 0 481.578 2.231 50 0 JEAARO O=C(CCn1c(=O)c2cccn2c2cccnc21)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000020512762 526667228 /nfs/dbraw/zinc/66/72/28/526667228.db2.gz GSYAMJHKUKLWMX-UHFFFAOYSA-N 1 0 464.614 2.496 50 0 JEAARO Cn1c(=O)c(N2CCC(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)CC2)nc2cccnc21 ZINC000033259087 527023673 /nfs/dbraw/zinc/02/36/73/527023673.db2.gz SQTYEAWYEQYUIO-UHFFFAOYSA-N 1 0 495.672 2.002 50 0 JEAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000009670465 527047093 /nfs/dbraw/zinc/04/70/93/527047093.db2.gz ZRXZEWGUECXTTQ-SFHVURJKSA-N 1 0 463.987 2.365 50 0 JEAARO O=C1N[C@@H](COCc2ccccc2)C(=O)N2CCN(Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014747383 527083058 /nfs/dbraw/zinc/08/30/58/527083058.db2.gz JQHQNTHYQLMQCE-BJKOFHAPSA-N 1 0 482.650 2.462 50 0 JEAARO Cn1c2ccccc2nc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)c1=O ZINC000035482632 527113832 /nfs/dbraw/zinc/11/38/32/527113832.db2.gz BSPPTTCYOVLUPS-JOCHJYFZSA-N 1 0 488.636 2.478 50 0 JEAARO O=C(NCC1CC[NH+](Cc2ccsc2)CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000043972110 527611605 /nfs/dbraw/zinc/61/16/05/527611605.db2.gz ACMKTXSAENCEAP-UHFFFAOYSA-N 1 0 463.625 2.411 50 0 JEAARO O=C(NCCC[NH+]1CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000002464798 554223859 /nfs/dbraw/zinc/22/38/59/554223859.db2.gz COCICPXKMXIZGS-UHFFFAOYSA-N 1 0 460.600 2.309 50 0 JEAARO Cc1oc2c(cc3c(C)c(CC(=O)N4CCN(CC(=O)NCC[NH+](C)C)CC4)c(=O)oc3c2C)c1C ZINC000008764925 554665320 /nfs/dbraw/zinc/66/53/20/554665320.db2.gz TZMOFBWTBXEGEA-UHFFFAOYSA-N 1 0 496.608 2.137 50 0 biogenic JEAARO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)C1 ZINC000008812061 554693129 /nfs/dbraw/zinc/69/31/29/554693129.db2.gz KFVCNYKLACLCQV-QZTJIDSGSA-N 1 0 474.627 2.410 50 0 JEAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(c2nc3ccccc3o2)CC1 ZINC000008920111 554816886 /nfs/dbraw/zinc/81/68/86/554816886.db2.gz YQDIUMFHOFWBIO-MRXNPFEDSA-N 1 0 456.568 2.402 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC[C@@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)sc2n1 ZINC000008933786 554828427 /nfs/dbraw/zinc/82/84/27/554828427.db2.gz RZKAZFMOTIFWSM-LJQANCHMSA-N 1 0 466.611 2.457 50 0 JEAARO Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NC4CC[NH+](Cc5ccccc5)CC4)C3)sc2n1 ZINC000008933785 554828465 /nfs/dbraw/zinc/82/84/65/554828465.db2.gz RZKAZFMOTIFWSM-IBGZPJMESA-N 1 0 466.611 2.457 50 0 JEAARO O=C1Nc2c(cccc2Cl)[C@@]12[NH2+][C@@H](Cc1ccc(O)cc1)[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12 ZINC000008994551 554854545 /nfs/dbraw/zinc/85/45/45/554854545.db2.gz SXLZIZRXZLWQEQ-KFZFHQADSA-N 1 0 481.936 2.188 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@@H]1c1ccc(OC)cc1 ZINC000009189977 554961964 /nfs/dbraw/zinc/96/19/64/554961964.db2.gz JPCHLXJYDXZARK-FGZHOGPDSA-N 1 0 466.538 2.232 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000009287883 555061391 /nfs/dbraw/zinc/06/13/91/555061391.db2.gz PWWFDLUKPLESKS-IBGZPJMESA-N 1 0 454.600 2.415 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)CC1 ZINC000009338636 555107133 /nfs/dbraw/zinc/10/71/33/555107133.db2.gz SJWHHTSXZQYINW-NRFANRHFSA-N 1 0 467.595 2.381 50 0 JEAARO CCOc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OCC)c1OCC ZINC000009410026 555175694 /nfs/dbraw/zinc/17/56/94/555175694.db2.gz ARBJPSDXDQNAFE-KRWDZBQOSA-N 1 0 499.612 2.388 50 0 JEAARO COc1ccc(C(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009499789 555284450 /nfs/dbraw/zinc/28/44/50/555284450.db2.gz SKZXBUIRWWEUNA-OAQYLSRUSA-N 1 0 473.595 2.283 50 0 JEAARO C[C@H]1C[C@H](C)C[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 ZINC000009584821 555394028 /nfs/dbraw/zinc/39/40/28/555394028.db2.gz SQNOUOBOWFPCDM-OALUTQOASA-N 1 0 464.632 2.224 50 0 JEAARO Cc1cccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccccc3F)CC2)c1 ZINC000009714309 555442774 /nfs/dbraw/zinc/44/27/74/555442774.db2.gz WJRGNPSBACKHPM-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000009616257 555453600 /nfs/dbraw/zinc/45/36/00/555453600.db2.gz SYSMIPLPLJDZQT-UHFFFAOYSA-N 1 0 479.002 2.365 50 0 JEAARO CCOC(=O)[C@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000013552505 555492738 /nfs/dbraw/zinc/49/27/38/555492738.db2.gz MWJMXDNFEKYKCZ-YADHBBJMSA-N 1 0 450.539 2.219 50 0 JEAARO CCCC[N@H+](CC)CCNC(=O)CCCNC(=O)Cn1cnc2sc3c(c2c1=O)CCCC3 ZINC000009775600 555492720 /nfs/dbraw/zinc/49/27/20/555492720.db2.gz AOVUTYLVQNVZLN-UHFFFAOYSA-N 1 0 475.659 2.471 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000013575356 555513989 /nfs/dbraw/zinc/51/39/89/555513989.db2.gz ZXWNEDKHSDGJBB-RAVRYZJLSA-N 1 0 469.925 2.340 50 0 JEAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1Cl ZINC000019912649 555538876 /nfs/dbraw/zinc/53/88/76/555538876.db2.gz GDLYVTIJGRNLNU-CQSZACIVSA-N 1 0 499.399 2.336 50 0 biogenic JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)C1 ZINC000009838357 555542962 /nfs/dbraw/zinc/54/29/62/555542962.db2.gz FDTOURZIXDDJIL-DLBZAZTESA-N 1 0 465.645 2.330 50 0 JEAARO CCOc1ccccc1-n1c(C)cn2c1nc1c2c(=O)n(CC[NH+]2CCCCC2)c(=O)n1C ZINC000010271847 555665053 /nfs/dbraw/zinc/66/50/53/555665053.db2.gz STBRQFPUFHJEBB-UHFFFAOYSA-N 1 0 450.543 2.332 50 0 JEAARO COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc3C(=O)N1CC2 ZINC000020153422 555672427 /nfs/dbraw/zinc/67/24/27/555672427.db2.gz QVEZBPQYKKLAIX-CLJLJLNGSA-N 1 0 492.620 2.294 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@@H]1CC[N@H+](Cc3ccccc3)C1)n2C ZINC000014043265 555674666 /nfs/dbraw/zinc/67/46/66/555674666.db2.gz NMLHLMNPQUKAHO-LJQANCHMSA-N 1 0 469.611 2.147 50 0 JEAARO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccccc1 ZINC000014230293 555736986 /nfs/dbraw/zinc/73/69/86/555736986.db2.gz OTYVZXCOIMQEAU-GOSISDBHSA-N 1 0 459.568 2.032 50 0 JEAARO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1cccs1 ZINC000014238070 555740248 /nfs/dbraw/zinc/74/02/48/555740248.db2.gz BYHUYIDPJQFFGA-INIZCTEOSA-N 1 0 465.597 2.093 50 0 JEAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CC[NH+](C5CCCCC5)CC4)CC3)cc2oc1=O ZINC000020327729 555773865 /nfs/dbraw/zinc/77/38/65/555773865.db2.gz ZWKFBPZKTDWWFI-UHFFFAOYSA-N 1 0 490.626 2.009 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000020354945 555782422 /nfs/dbraw/zinc/78/24/22/555782422.db2.gz GONXZNDTTJZNIF-UHFFFAOYSA-N 1 0 478.984 2.443 50 0 JEAARO C[C@@H](c1ccccc1)[N@@H+]1CC[C@@H](CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)C1 ZINC000020530524 555797681 /nfs/dbraw/zinc/79/76/81/555797681.db2.gz WNGAMVAVQLBYSK-SFTDATJTSA-N 1 0 476.629 2.008 50 0 JEAARO CCC[NH+]1CCN(C(=O)c2cc(NC(=O)COC)cc3nc(-c4ccncc4)n(C)c32)CC1 ZINC000011784158 555815440 /nfs/dbraw/zinc/81/54/40/555815440.db2.gz MGEAQZVQZLAGJX-UHFFFAOYSA-N 1 0 450.543 2.388 50 0 JEAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000014539141 555828923 /nfs/dbraw/zinc/82/89/23/555828923.db2.gz YQCAOXYKPLBTSU-UHFFFAOYSA-N 1 0 457.449 2.124 50 0 JEAARO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](C3CCCC3)CC2)CC1 ZINC000020582329 555835563 /nfs/dbraw/zinc/83/55/63/555835563.db2.gz MHTBGMHJASYXSO-UHFFFAOYSA-N 1 0 494.658 2.296 50 0 JEAARO CN(C)S(=O)(=O)Nc1ccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)cc1 ZINC000015000137 555844733 /nfs/dbraw/zinc/84/47/33/555844733.db2.gz JTUKIFWSIFRGIB-LJQANCHMSA-N 1 0 473.647 2.170 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(Cc3ccccn3)CC2)(c2ccccc2Cl)C1=O ZINC000015000485 555845033 /nfs/dbraw/zinc/84/50/33/555845033.db2.gz RKGLTGYLVSNIIA-SANMLTNESA-N 1 0 498.027 2.028 50 0 JEAARO C[C@@H]1C[C@@H](CC(=O)N2CCC3(C[C@H]3C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)NC(=S)N1 ZINC000015069201 555869178 /nfs/dbraw/zinc/86/91/78/555869178.db2.gz QOJOJNUNBHVHLU-DYXWJJEUSA-N 1 0 475.703 2.107 50 0 JEAARO CC[NH+](CC)[C@H](CNS(=O)(=O)c1ccc(N2C(=O)CCS2(=O)=O)cc1)c1ccc(OC)cc1 ZINC000011997598 555879468 /nfs/dbraw/zinc/87/94/68/555879468.db2.gz IUQMHFRBCAWYQE-OAQYLSRUSA-N 1 0 495.623 2.123 50 0 JEAARO CCOc1cc(C[NH2+]CCCN2C(=O)NC3(CCCC3)C2=O)ccc1O[C@@H](C)C(=O)N(C)C ZINC000015184440 555882916 /nfs/dbraw/zinc/88/29/16/555882916.db2.gz BUYMSHNBJFQOQJ-KRWDZBQOSA-N 1 0 460.575 2.285 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@H]2CCCO2)(c2ccccc2F)C1=O ZINC000012035748 555888849 /nfs/dbraw/zinc/88/88/49/555888849.db2.gz WEZBPEALEJRGPT-CLOONOSVSA-N 1 0 459.562 2.192 50 0 JEAARO COc1cc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4ccn(C)n4)O3)CC2)cc(OC)c1OC ZINC000012038511 555891713 /nfs/dbraw/zinc/89/17/13/555891713.db2.gz RTVUIKKGMMREQA-GOSISDBHSA-N 1 0 458.559 2.390 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@H]12 ZINC000015305569 555894986 /nfs/dbraw/zinc/89/49/86/555894986.db2.gz DEFJFUFALZXFTQ-ONFVETCGSA-N 1 0 478.574 2.347 50 0 JEAARO CCCC[NH+](CCCC)CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2 ZINC000015731412 555974674 /nfs/dbraw/zinc/97/46/74/555974674.db2.gz KFKPXYHWRUROHN-UHFFFAOYSA-N 1 0 471.664 2.453 50 0 biogenic JEAARO CC[NH+]1CCN(CCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1 ZINC000022938987 555992347 /nfs/dbraw/zinc/99/23/47/555992347.db2.gz JYONPSXAHGGENV-UHFFFAOYSA-N 1 0 479.629 2.041 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCC[N@H+](C)Cc1ccccc1)N2C(C)=O ZINC000015776017 555995723 /nfs/dbraw/zinc/99/57/23/555995723.db2.gz QSVLUZSHYWULKB-XMMPIXPASA-N 1 0 486.638 2.243 50 0 JEAARO Cc1cccc(NC(=O)CN2CCN(CC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)c1C ZINC000023257277 556035836 /nfs/dbraw/zinc/03/58/36/556035836.db2.gz VNLWONYKVDCMPX-XMMPIXPASA-N 1 0 463.626 2.250 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Br)cc32)[C@H]2C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015971744 556096667 /nfs/dbraw/zinc/09/66/67/556096667.db2.gz QSDIRSLUNYOLSF-FLGLUGIDSA-N 1 0 494.411 2.102 50 0 JEAARO Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)c1 ZINC000016010015 556108960 /nfs/dbraw/zinc/10/89/60/556108960.db2.gz YJOVIDPWQILJHJ-WKVINZIJSA-N 1 0 480.952 2.456 50 0 JEAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016011464 556110153 /nfs/dbraw/zinc/11/01/53/556110153.db2.gz UCWNZINQGKHXGV-FAODYONGSA-N 1 0 487.343 2.180 50 0 JEAARO CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000016012571 556111365 /nfs/dbraw/zinc/11/13/65/556111365.db2.gz SISNMOGMCWYMIA-WKVINZIJSA-N 1 0 480.952 2.401 50 0 JEAARO C[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016025269 556116113 /nfs/dbraw/zinc/11/61/13/556116113.db2.gz NDMTYJSLHZTMPI-NKALOTHLSA-N 1 0 454.324 2.432 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H](c3ccsc3)[NH+](C)C)CC2)cc1 ZINC000012982972 556176376 /nfs/dbraw/zinc/17/63/76/556176376.db2.gz FPJSSROBYHGZJQ-IBGZPJMESA-N 1 0 452.602 2.076 50 0 JEAARO COc1ccc(CCC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000025108497 556179795 /nfs/dbraw/zinc/17/97/95/556179795.db2.gz UYUJVLBBXHOOLC-OAQYLSRUSA-N 1 0 485.654 2.252 50 0 JEAARO C[C@@H](NC(=O)[C@@H](C)[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1)c1ccc(F)cc1 ZINC000012995679 556188372 /nfs/dbraw/zinc/18/83/72/556188372.db2.gz QWUWXFLWEHMGGU-HZPDHXFCSA-N 1 0 476.574 2.390 50 0 JEAARO CCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000017270949 556249437 /nfs/dbraw/zinc/24/94/37/556249437.db2.gz FWKWCWAOSIZUTN-UHFFFAOYSA-N 1 0 488.658 2.227 50 0 JEAARO COc1ccc([C@@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[NH+](C)C)cc1 ZINC000017913331 556270953 /nfs/dbraw/zinc/27/09/53/556270953.db2.gz UDTIEWJOMXFBAR-HSZRJFAPSA-N 1 0 475.611 2.068 50 0 JEAARO COc1ccc([C@H](CNC(=O)CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[NH+](C)C)cc1 ZINC000017913333 556271067 /nfs/dbraw/zinc/27/10/67/556271067.db2.gz UDTIEWJOMXFBAR-QHCPKHFHSA-N 1 0 475.611 2.068 50 0 JEAARO NS(=O)(=O)c1cccc(NC(=O)CC[NH+]2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000028891553 556343722 /nfs/dbraw/zinc/34/37/22/556343722.db2.gz KTFBXAKPUXURJQ-UHFFFAOYSA-N 1 0 470.517 2.499 50 0 JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(OC)cc1C)CC2 ZINC000019739621 556363606 /nfs/dbraw/zinc/36/36/06/556363606.db2.gz YHXALATZCUFKIW-LJQANCHMSA-N 1 0 497.592 2.176 50 0 JEAARO COc1ccccc1-n1cc(CN2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)cn1 ZINC000019743391 556365397 /nfs/dbraw/zinc/36/53/97/556365397.db2.gz HFQNEBGDRMXWNR-UHFFFAOYSA-N 1 0 477.609 2.385 50 0 JEAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)[C@@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1 ZINC000032268064 556433921 /nfs/dbraw/zinc/43/39/21/556433921.db2.gz WDIPWTFMZXWCTK-MJGOQNOKSA-N 1 0 490.464 2.225 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)c2ccc3c(c2)NC(=O)/C(=C\c2ccccc2OC)O3)CC1 ZINC000032983753 569606996 /nfs/dbraw/zinc/60/69/96/569606996.db2.gz AQIAOXQPHKYXJK-HAVVHWLPSA-N 1 0 450.539 2.435 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CCCc2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000032995446 569610216 /nfs/dbraw/zinc/61/02/16/569610216.db2.gz SNOUNNOZMDYUHY-UHFFFAOYSA-N 1 0 462.595 2.396 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)N1CCCCC1 ZINC000064846439 569638516 /nfs/dbraw/zinc/63/85/16/569638516.db2.gz CXLUSGGRQUNJIY-HXUWFJFHSA-N 1 0 476.643 2.131 50 0 JEAARO CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4cccc(OC)c4)CC3)co2)CC1 ZINC000034677760 569642176 /nfs/dbraw/zinc/64/21/76/569642176.db2.gz TWFAOWHVCDNJEU-QFIPXVFZSA-N 1 0 485.629 2.314 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)NCC[NH+]1CCCCCC1)OCC(=O)N2Cc1noc(C2CC2)n1 ZINC000065022849 569649723 /nfs/dbraw/zinc/64/97/23/569649723.db2.gz KIMHIMPJVIEIPL-UHFFFAOYSA-N 1 0 489.598 2.335 50 0 JEAARO CCn1c2c(ccn2CC(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)c(=O)n(CC)c1=O ZINC000065030886 569652110 /nfs/dbraw/zinc/65/21/10/569652110.db2.gz BCERDNMIDQNRMR-UHFFFAOYSA-N 1 0 469.561 2.172 50 0 JEAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000065117257 569667187 /nfs/dbraw/zinc/66/71/87/569667187.db2.gz CDLVDGPGECCEGS-UHFFFAOYSA-N 1 0 483.594 2.028 50 0 JEAARO O=C(c1ccco1)N1CCN(C(=O)[C@H]2CC(=O)N(C3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000034918945 569672008 /nfs/dbraw/zinc/67/20/08/569672008.db2.gz JMYPOIFFBCSJLG-NRFANRHFSA-N 1 0 464.566 2.077 50 0 JEAARO CCOC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1ccc(CC)cc1 ZINC000067205221 569677882 /nfs/dbraw/zinc/67/78/82/569677882.db2.gz IUVVIMBFJADWFK-QHCPKHFHSA-N 1 0 497.640 2.226 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000067287752 569684678 /nfs/dbraw/zinc/68/46/78/569684678.db2.gz UAGNBNKWZZKYKM-QHCPKHFHSA-N 1 0 472.586 2.435 50 0 JEAARO O=C(CC[N@@H+]1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1)N1CCN(c2ccccn2)CC1 ZINC000069946432 569694115 /nfs/dbraw/zinc/69/41/15/569694115.db2.gz UAQITSYGJCWKQK-XMMPIXPASA-N 1 0 477.657 2.050 50 0 JEAARO CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)C2)c1 ZINC000035428686 569694678 /nfs/dbraw/zinc/69/46/78/569694678.db2.gz FECQUIBWUNPWGB-OAQYLSRUSA-N 1 0 491.633 2.471 50 0 JEAARO CCC(C)(C)C1CCC2(CC1)NC(=O)N(CC(=O)NCc1ccnc(N3CC[NH+](C)CC3)c1)C2=O ZINC000072282589 569701772 /nfs/dbraw/zinc/70/17/72/569701772.db2.gz MEDYRDQLDIIZRH-UHFFFAOYSA-N 1 0 484.645 2.367 50 0 JEAARO CN1CCN(c2cc(C(F)(F)F)nc(SCc3ccc(C(=O)NCC[NH+](C)C)o3)n2)CC1 ZINC000095541026 569726590 /nfs/dbraw/zinc/72/65/90/569726590.db2.gz FBVDEHNWAKVXGB-UHFFFAOYSA-N 1 0 472.537 2.424 50 0 JEAARO O=C(C1CCCCC1)N1CCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926573 569729915 /nfs/dbraw/zinc/72/99/15/569729915.db2.gz KATFEQZGFCYOFO-UHFFFAOYSA-N 1 0 492.668 2.359 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000036569298 569776501 /nfs/dbraw/zinc/77/65/01/569776501.db2.gz QUHJTUQGXNKLPX-BSGVFPLJSA-N 1 0 472.929 2.387 50 0 JEAARO COc1ccc(C(=O)NCCC[N@@H+]2CCN(C)C[C@H]2c2ccccc2)cc1S(=O)(=O)NC1CC1 ZINC000040081471 569815661 /nfs/dbraw/zinc/81/56/61/569815661.db2.gz ODYXHAYRUVGZMF-QFIPXVFZSA-N 1 0 486.638 2.245 50 0 JEAARO CC(C)[C@H](CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[NH+](C)C ZINC000048302523 569845526 /nfs/dbraw/zinc/84/55/26/569845526.db2.gz LXDQSYSHVJIYDE-KRWDZBQOSA-N 1 0 491.441 2.168 50 0 JEAARO CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC[C@@H]4CCC[N@@H+]4CC)C3)c(C)cc2NC1=O ZINC000106304465 569853946 /nfs/dbraw/zinc/85/39/46/569853946.db2.gz ZMTVJUQFXIETFL-HBFSDRIKSA-N 1 0 492.642 2.106 50 0 JEAARO CC(C)CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169678699 569869219 /nfs/dbraw/zinc/86/92/19/569869219.db2.gz NTEWPKZEVIJGTC-IRLDBZIGSA-N 1 0 496.574 2.389 50 0 JEAARO C[NH+]1CCC(NC(=O)C2CCN(C(=O)c3ncn4c3CO[C@@H](c3ccc(F)cc3)C4)CC2)CC1 ZINC000169758629 569871958 /nfs/dbraw/zinc/87/19/58/569871958.db2.gz QKFDJKGRSAKERK-JOCHJYFZSA-N 1 0 469.561 2.356 50 0 JEAARO CCCC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000239425840 570051995 /nfs/dbraw/zinc/05/19/95/570051995.db2.gz VIYXAYCNUJJQSP-NMYOGCBASA-N 1 0 484.593 2.422 50 0 JEAARO O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000245238119 570057406 /nfs/dbraw/zinc/05/74/06/570057406.db2.gz UCQAUDDDXOSYLX-DUXKGJEZSA-N 1 0 476.668 2.290 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000245343409 570067182 /nfs/dbraw/zinc/06/71/82/570067182.db2.gz OAFQXXFNZXSTAY-QGWWYQLQSA-N 1 0 450.630 2.360 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000247838860 570069833 /nfs/dbraw/zinc/06/98/33/570069833.db2.gz KCYWLJXGKNZHBW-BOCITWAFSA-N 1 0 458.518 2.168 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@]3(C(=O)Nc4ccc(Cl)cc43)[C@H]2C1=O ZINC000247898166 570070738 /nfs/dbraw/zinc/07/07/38/570070738.db2.gz VKYRPVHFSWQZTP-SMTRIPRVSA-N 1 0 478.936 2.431 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000249682025 570078562 /nfs/dbraw/zinc/07/85/62/570078562.db2.gz BVKXZOKRJLPNKP-FYSMJZIKSA-N 1 0 478.549 2.419 50 0 biogenic JEAARO COc1cccc([C@@]2(CC(=O)N3CCC(c4ccncc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299783887 570176650 /nfs/dbraw/zinc/17/66/50/570176650.db2.gz XSIRNTKDLKHXSE-HHHXNRCGSA-N 1 0 478.593 2.445 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCCC[C@H]3c3nccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789225 570176821 /nfs/dbraw/zinc/17/68/21/570176821.db2.gz UPMIBJMBQSLILF-LVXARBLLSA-N 1 0 481.597 2.131 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1 ZINC000334159471 570184510 /nfs/dbraw/zinc/18/45/10/570184510.db2.gz BTHXAPUXVRAWKI-KSEOMHKRSA-N 1 0 456.587 2.319 50 0 JEAARO COc1ccccc1CCN1C(=O)N[C@H](CCC(=O)NC[C@@H]2CCC[N@@H+]3CCCC[C@@H]23)C1=O ZINC000334159560 570184616 /nfs/dbraw/zinc/18/46/16/570184616.db2.gz YZUWTDHXIVMNAW-HBMCJLEFSA-N 1 0 456.587 2.319 50 0 JEAARO O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000002958993 194180698 /nfs/dbraw/zinc/18/06/98/194180698.db2.gz YMIGWVNCQSKKHU-UXHICEINSA-N 1 0 462.641 2.457 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc32)C1 ZINC000004034372 194370817 /nfs/dbraw/zinc/37/08/17/194370817.db2.gz GSHCFSIJHJQZGQ-IBGZPJMESA-N 1 0 483.594 2.404 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2cnc(C)cn2)c1 ZINC000009127151 194553588 /nfs/dbraw/zinc/55/35/88/194553588.db2.gz OMLGXFFKGZDLCI-UHFFFAOYSA-N 1 0 460.604 2.210 50 0 JEAARO CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2OC(C)=O ZINC000012878399 195167391 /nfs/dbraw/zinc/16/73/91/195167391.db2.gz NBSGWPHGOSGHFG-YKMHPHNMSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO COc1cc(C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc(OC)c1OC ZINC000020614267 195186241 /nfs/dbraw/zinc/18/62/41/195186241.db2.gz UYUCTNIQEKJOIR-SFHVURJKSA-N 1 0 457.527 2.160 50 0 JEAARO C[NH+](C)CCCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000020614654 195186918 /nfs/dbraw/zinc/18/69/18/195186918.db2.gz NXVBISZMYZNMIM-KRWDZBQOSA-N 1 0 458.005 2.101 50 0 JEAARO CC[NH+](CC)CCNC(=O)c1ccc2c(c1)NC(=O)[C@H](CS(=O)(=O)Cc1ccccc1C)N2 ZINC000020680451 195204167 /nfs/dbraw/zinc/20/41/67/195204167.db2.gz LIFXAMUHTFIVFL-QFIPXVFZSA-N 1 0 472.611 2.414 50 0 JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)cc(C)c1)CC2 ZINC000020906738 195245514 /nfs/dbraw/zinc/24/55/14/195245514.db2.gz PMEFKOWCRXYIOG-HXUWFJFHSA-N 1 0 467.566 2.167 50 0 JEAARO CN(CC(=O)NC1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2 ZINC000020943147 195256391 /nfs/dbraw/zinc/25/63/91/195256391.db2.gz SBALPKCTWVYRSP-UHFFFAOYSA-N 1 0 484.622 2.363 50 0 JEAARO Cc1nn(CC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c(=O)c2cc(-c3ccccc3)nn21 ZINC000021017886 195266910 /nfs/dbraw/zinc/26/69/10/195266910.db2.gz NDVQWHXMVFEIDC-UHFFFAOYSA-N 1 0 499.619 2.191 50 0 JEAARO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000021052328 195272849 /nfs/dbraw/zinc/27/28/49/195272849.db2.gz UDYCECYRKFJBSV-QFIPXVFZSA-N 1 0 478.684 2.375 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCC[C@@H](C)C4)nc(C)n3n2)cc1 ZINC000021525924 195304702 /nfs/dbraw/zinc/30/47/02/195304702.db2.gz JLROEZUCUVERCD-QGZVFWFLSA-N 1 0 452.559 2.113 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)c2ccc(Cn3c(=O)c4cccn4c4cccnc43)cc2)CC1 ZINC000021527860 195306263 /nfs/dbraw/zinc/30/62/63/195306263.db2.gz WIZDHLBSIQNQAJ-UHFFFAOYSA-N 1 0 458.566 2.065 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCCC[NH+](CC)CC)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531021 195309480 /nfs/dbraw/zinc/30/94/80/195309480.db2.gz IMQQTMBELIENEP-DEOSSOPVSA-N 1 0 460.623 2.028 50 0 JEAARO COc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2cccc(C)c2)cc1OC ZINC000021534411 195310784 /nfs/dbraw/zinc/31/07/84/195310784.db2.gz VBHVEQTYMCUHKC-UHFFFAOYSA-N 1 0 461.584 2.025 50 0 JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)c1cccn1-c1nnc(N2CCCC2)s1 ZINC000021535265 195311246 /nfs/dbraw/zinc/31/12/46/195311246.db2.gz SHHYAYUIIABRDY-UHFFFAOYSA-N 1 0 465.627 2.477 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCc5ccccc5C4)nc(C)n3n2)cc1 ZINC000021807959 195324029 /nfs/dbraw/zinc/32/40/29/195324029.db2.gz AHNYCJIMZGMRLJ-UHFFFAOYSA-N 1 0 486.576 2.440 50 0 JEAARO C=C1C(N2CCC(C(=O)N3CC[NH+](CCC)CC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913715 195331324 /nfs/dbraw/zinc/33/13/24/195331324.db2.gz QZDXMUKANJJWEO-UHFFFAOYSA-N 1 0 474.627 2.434 50 0 JEAARO C=C1C(N2CCC(C(=O)NCC[NH+]3CCCCC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913733 195331448 /nfs/dbraw/zinc/33/14/48/195331448.db2.gz WOXSXYZWEMVKAZ-UHFFFAOYSA-N 1 0 474.627 2.482 50 0 JEAARO C[N@H+](CCNC(=O)Cn1c2ccccc2n(Cc2ccccc2)c(=O)c1=O)Cc1ccccc1 ZINC000021944382 195340046 /nfs/dbraw/zinc/34/00/46/195340046.db2.gz ZBIAPFPSWICOFY-UHFFFAOYSA-N 1 0 456.546 2.460 50 0 JEAARO CC[NH+](CC)CCOc1ccccc1NC(=O)NCCC(=O)N1CCN(c2ncccn2)CC1 ZINC000058407200 195379236 /nfs/dbraw/zinc/37/92/36/195379236.db2.gz BNSGMYQHZCKIKY-UHFFFAOYSA-N 1 0 469.590 2.058 50 0 JEAARO CC[N@@H+]1CCC[C@@H](CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)C1 ZINC000058048989 195363463 /nfs/dbraw/zinc/36/34/63/195363463.db2.gz ZKOLQRWYSSSLCD-AWEZNQCLSA-N 1 0 464.415 2.476 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccccc4)c3n(CC)c2=O)CC1 ZINC000021641260 195318977 /nfs/dbraw/zinc/31/89/77/195318977.db2.gz DUCAWOJKRBQKOB-UHFFFAOYSA-N 1 0 493.656 2.377 50 0 JEAARO CC(C)CC(=O)C(=O)N1CCC([C@]2(CCc3ccccc3)NC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000014878892 519573431 /nfs/dbraw/zinc/57/34/31/519573431.db2.gz RZUWUHFVRPMBRA-SANMLTNESA-N 1 0 470.614 2.325 50 0 JEAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2O ZINC000012296189 519758185 /nfs/dbraw/zinc/75/81/85/519758185.db2.gz GZVMKFUJYSPWJA-ZQMNTZRJSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033395 519838682 /nfs/dbraw/zinc/83/86/82/519838682.db2.gz VSEXNYFYHVYNLP-UHFFFAOYSA-N 1 0 472.611 2.493 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1 ZINC000033263182 519856579 /nfs/dbraw/zinc/85/65/79/519856579.db2.gz DLEDGYICBLJSJJ-MRXNPFEDSA-N 1 0 488.589 2.336 50 0 JEAARO CCCC[N@H+](C)CCNC(=O)c1ccc(Cn2c(=O)[nH]c3cc(OC)c(OC)cc3c2=O)cc1 ZINC000004792728 520406621 /nfs/dbraw/zinc/40/66/21/520406621.db2.gz GOJBLVPGPHXPID-UHFFFAOYSA-N 1 0 468.554 2.217 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCCC[NH+](CC)CC)cn2C ZINC000020240223 520619853 /nfs/dbraw/zinc/61/98/53/520619853.db2.gz LOLNQCYKFBPXEZ-UHFFFAOYSA-N 1 0 450.605 2.031 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(C)cc3)s2)C1 ZINC000033263248 520678620 /nfs/dbraw/zinc/67/86/20/520678620.db2.gz BFQPICDUQNTPMG-QGZVFWFLSA-N 1 0 472.615 2.409 50 0 JEAARO CCn1cc(C(=O)NCC[NH+](CC)CC)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338601 520685053 /nfs/dbraw/zinc/68/50/53/520685053.db2.gz HWCKLPYRFHYURX-UHFFFAOYSA-N 1 0 490.674 2.102 50 0 JEAARO CCCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677694 521244445 /nfs/dbraw/zinc/24/44/45/521244445.db2.gz RUNVNSDKQHGGIG-RTWAWAEBSA-N 1 0 477.650 2.064 50 0 JEAARO CCOc1cccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000033032819 521333927 /nfs/dbraw/zinc/33/39/27/521333927.db2.gz WRKPMEWESMPMGX-UHFFFAOYSA-N 1 0 471.554 2.185 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)Cn2ncc3c(C)n(Cc4ccccc4F)c(C)c3c2=O)CC1 ZINC000020417588 521680815 /nfs/dbraw/zinc/68/08/15/521680815.db2.gz OLNNYNKOCRUBLR-UHFFFAOYSA-N 1 0 482.604 2.146 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)[C@H](C)C2CCN(C(=O)c3cc4ccc(OC)cc4[nH]3)CC2)CC1 ZINC000033113899 521683257 /nfs/dbraw/zinc/68/32/57/521683257.db2.gz MQRDLKZZCYBHPD-LJQANCHMSA-N 1 0 469.630 2.419 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCC(Oc3cccnc3)CC2)(c2ccccc2F)C1=O ZINC000012244652 521759618 /nfs/dbraw/zinc/75/96/18/521759618.db2.gz UZSKPHGZNGXQPU-SANMLTNESA-N 1 0 482.556 2.239 50 0 JEAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)[C@@H]1CCOC(C)(C)C1)CC2 ZINC000014955622 521778072 /nfs/dbraw/zinc/77/80/72/521778072.db2.gz SWVWPUGIKTYWHI-LJQANCHMSA-N 1 0 489.613 2.090 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)N(C)Cc1nonc1C)CC[N@@H+](Cc1cccc3cccnc31)CC2 ZINC000020455317 522016757 /nfs/dbraw/zinc/01/67/57/522016757.db2.gz OYYATGVLLXUFMA-UHFFFAOYSA-N 1 0 488.548 2.427 50 0 JEAARO COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCC(C(=O)NCC(C)(C)C[NH+](C)C)CC2)c1 ZINC000040158378 522059221 /nfs/dbraw/zinc/05/92/21/522059221.db2.gz JQSPSSUEUOIDQZ-UHFFFAOYSA-N 1 0 474.023 2.231 50 0 JEAARO CC[C@@H](C)[C@@H]([NH3+])C(=O)NCCCCCC(=O)N1CCOCCOc2ccccc2OCCOCC1 ZINC000004577563 522302383 /nfs/dbraw/zinc/30/23/83/522302383.db2.gz WZNJYMWLHLXODV-PXDATVDWSA-N 1 0 493.645 2.370 50 0 JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CCNC(=O)Cc3ccc(F)cc3)n2CC1 ZINC000014983972 522824513 /nfs/dbraw/zinc/82/45/13/522824513.db2.gz DWYJIEYHMPFPGK-UHFFFAOYSA-N 1 0 497.571 2.403 50 0 JEAARO C[N@H+](CCNC(=O)[C@@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1)Cc1ccccc1 ZINC000021664014 522856665 /nfs/dbraw/zinc/85/66/65/522856665.db2.gz CRODOKUWHKTJBP-LJQANCHMSA-N 1 0 480.638 2.494 50 0 JEAARO COCc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC(=O)OC)C(=O)N3CCc2ccccc2)o1 ZINC000014746064 522973221 /nfs/dbraw/zinc/97/32/21/522973221.db2.gz OHLKFXAXCKXRPE-UHFFFAOYSA-N 1 0 469.538 2.441 50 0 JEAARO CCn1c(N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4cc(C)ccc4C)CC3)C2)cc(=O)n(C)c1=O ZINC000035455389 523211577 /nfs/dbraw/zinc/21/15/77/523211577.db2.gz IMTSGOOGZIHHNY-HSZRJFAPSA-N 1 0 495.668 2.429 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014958995 523316774 /nfs/dbraw/zinc/31/67/74/523316774.db2.gz DWIWKKDLRFQSJH-XMMPIXPASA-N 1 0 464.610 2.163 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014995320 523317505 /nfs/dbraw/zinc/31/75/05/523317505.db2.gz ADQXWPJPJGPSAC-QHCPKHFHSA-N 1 0 468.573 2.373 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(F)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014995323 523318125 /nfs/dbraw/zinc/31/81/25/523318125.db2.gz ADQXWPJPJGPSAC-HSZRJFAPSA-N 1 0 468.573 2.373 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([N@@H+]3CCc4n[nH]cc4C3)CC2)cc1 ZINC000014996564 523691536 /nfs/dbraw/zinc/69/15/36/523691536.db2.gz XWCIKNDQSYEKHM-QHCPKHFHSA-N 1 0 451.571 2.143 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)CC1 ZINC000033260163 523897361 /nfs/dbraw/zinc/89/73/61/523897361.db2.gz RCPWICBUNKJHRD-UHFFFAOYSA-N 1 0 497.047 2.415 50 0 JEAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(CC(C)C)cc2)ccc1N1CC[NH2+]CC1 ZINC000033121168 523922057 /nfs/dbraw/zinc/92/20/57/523922057.db2.gz AMWNOBZVLMZTBM-UHFFFAOYSA-N 1 0 474.627 2.472 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc([C@@H](NC(=O)[C@@H]4CCOC4)C(C)C)n3CC2)cc1OC ZINC000014996228 524040001 /nfs/dbraw/zinc/04/00/01/524040001.db2.gz BUFMTOITERSITF-GCJKJVERSA-N 1 0 457.575 2.203 50 0 JEAARO COc1ccc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)C[N@H+](Cc3ccncc3)C2)cc1OC ZINC000014742472 524063036 /nfs/dbraw/zinc/06/30/36/524063036.db2.gz FHORFCYEKQHZNE-DHIUTWEWSA-N 1 0 468.598 2.186 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCC([NH+]4CCOCC4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000019837658 524137634 /nfs/dbraw/zinc/13/76/34/524137634.db2.gz MVVPCJXMFDEGJD-HHHXNRCGSA-N 1 0 483.609 2.348 50 0 JEAARO Cc1cccc(Cn2c(CN3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000020519503 524492616 /nfs/dbraw/zinc/49/26/16/524492616.db2.gz XQDLXICTKUFXHA-UHFFFAOYSA-N 1 0 472.593 2.108 50 0 JEAARO C[C@H]1Cc2cc(S(=O)(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CC1 ZINC000020516874 524982719 /nfs/dbraw/zinc/98/27/19/524982719.db2.gz DFMCILJQUODFOA-FQEVSTJZSA-N 1 0 482.650 2.470 50 0 JEAARO Cc1ccccc1[C@@]1(CC(=O)N2CCN(C)[C@@H](c3ccccc3)C2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000014884685 525399147 /nfs/dbraw/zinc/39/91/47/525399147.db2.gz PPTPUWMPXIDQGV-UFHPHHKVSA-N 1 0 476.621 2.459 50 0 JEAARO C[C@@H]1Cc2cc(S(=O)(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc2N1C(=O)C1CC1 ZINC000020516872 525521636 /nfs/dbraw/zinc/52/16/36/525521636.db2.gz DFMCILJQUODFOA-HXUWFJFHSA-N 1 0 482.650 2.470 50 0 JEAARO COc1ccc2c(c1)CCc1c-2n[nH]c1C(=O)N1CCC([N@H+](C)CCCN2CCOCC2)CC1 ZINC000033265833 525536208 /nfs/dbraw/zinc/53/62/08/525536208.db2.gz PHZNHDYNMYJMMO-UHFFFAOYSA-N 1 0 467.614 2.443 50 0 JEAARO Cc1c(N2CCC(C(=O)NCC[N@H+](C)Cc3ccccc3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258776 525823272 /nfs/dbraw/zinc/82/32/72/525823272.db2.gz LEJLAKVUHFMOPL-UHFFFAOYSA-N 1 0 489.620 2.309 50 0 JEAARO Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)n21 ZINC000020464837 526146883 /nfs/dbraw/zinc/14/68/83/526146883.db2.gz FVHSEBOJHUDZME-UHFFFAOYSA-N 1 0 472.593 2.282 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000035457779 526246744 /nfs/dbraw/zinc/24/67/44/526246744.db2.gz DXNRINMSPIUKRS-FQEVSTJZSA-N 1 0 486.661 2.092 50 0 JEAARO O=C(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccc2c(c1)OCO2 ZINC000020485897 526578816 /nfs/dbraw/zinc/57/88/16/526578816.db2.gz VSWBNLDPPONRHH-HSZRJFAPSA-N 1 0 487.560 2.424 50 0 JEAARO O=C(CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000009478746 526745497 /nfs/dbraw/zinc/74/54/97/526745497.db2.gz UIGDGSZKCWGNNQ-UHFFFAOYSA-N 1 0 488.629 2.303 50 0 JEAARO O=C(NOCCO)c1ccc2c[nH+]cn2c1Nc1ccc(I)cc1F ZINC000043206499 526844824 /nfs/dbraw/zinc/84/48/24/526844824.db2.gz RFWVETIZUQEJEF-UHFFFAOYSA-N 1 0 456.215 2.475 50 0 investigational JEAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015972553 527089363 /nfs/dbraw/zinc/08/93/63/527089363.db2.gz VQDDDVAUCSOBHN-UQBRPQJYSA-N 1 0 488.519 2.449 50 0 JEAARO Cn1cc(-c2cc3n(n2)CCCN3C(=O)CCC(=O)NCCCN2CC[NH+](C)CC2)c2ccccc21 ZINC000021533163 527132233 /nfs/dbraw/zinc/13/22/33/527132233.db2.gz FCXPPBFSPMTNJU-UHFFFAOYSA-N 1 0 491.640 2.312 50 0 JEAARO O=S(=O)(c1ccc(NC(=S)N2CC[NH+](C3CCCCC3)CC2)cc1)N1CCOCC1 ZINC000020478567 527278111 /nfs/dbraw/zinc/27/81/11/527278111.db2.gz XVJDDUBVWOGXFM-UHFFFAOYSA-N 1 0 452.646 2.355 50 0 JEAARO O=C(Cn1c2cccnc2n(Cc2ccccc2)c(=O)c1=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000035450163 527361180 /nfs/dbraw/zinc/36/11/80/527361180.db2.gz PYRRNVNHDKIJBY-UHFFFAOYSA-N 1 0 483.572 2.171 50 0 JEAARO O=C(Cn1ncn2nc(-c3cccs3)cc2c1=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000020466426 527427794 /nfs/dbraw/zinc/42/77/94/527427794.db2.gz GIIHODBVJHUGAI-UHFFFAOYSA-N 1 0 483.642 2.076 50 0 JEAARO O=C(NCCC[NH+]1CCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc21 ZINC000008661327 527660908 /nfs/dbraw/zinc/66/09/08/527660908.db2.gz AIWDNVOUORZQGZ-UHFFFAOYSA-N 1 0 460.600 2.309 50 0 JEAARO Cc1nn(CC(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)c(=O)c2cc3sccc3n21 ZINC000020384017 527702094 /nfs/dbraw/zinc/70/20/94/527702094.db2.gz OOOVMBLBIJVVBP-UHFFFAOYSA-N 1 0 470.643 2.476 50 0 JEAARO Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@H](O)C[NH2+]CCOc2ccc(O)c(C(N)=O)c2)cc1 ZINC000002569823 554236655 /nfs/dbraw/zinc/23/66/55/554236655.db2.gz GKJZEKSHCJELPL-OAHLLOKOSA-N 1 0 494.470 2.319 50 0 in-vivo JEAARO COc1cccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000008764678 554665049 /nfs/dbraw/zinc/66/50/49/554665049.db2.gz HFIOSJKQGPHQMK-QHCPKHFHSA-N 1 0 473.577 2.423 50 0 biogenic JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)cc1 ZINC000008775366 554673875 /nfs/dbraw/zinc/67/38/75/554673875.db2.gz KABQZXQTBIXRPD-UHFFFAOYSA-N 1 0 458.566 2.113 50 0 JEAARO O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12)c1ccc2c(c1)OCO2 ZINC000008791914 554685167 /nfs/dbraw/zinc/68/51/67/554685167.db2.gz PADAHNXVAHLPJN-NRFANRHFSA-N 1 0 487.560 2.143 50 0 biogenic JEAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008812668 554694152 /nfs/dbraw/zinc/69/41/52/554694152.db2.gz WMGVAGPMJDMXOD-GOSISDBHSA-N 1 0 494.683 2.291 50 0 JEAARO COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]([NH3+])Cc3ccccc3)CC2)C(C)C)cc1 ZINC000009012411 554864464 /nfs/dbraw/zinc/86/44/64/554864464.db2.gz PBVWYDDSHIDNBJ-DQEYMECFSA-N 1 0 494.636 2.261 50 0 biogenic JEAARO O=C(C[NH+]1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000009139668 554934361 /nfs/dbraw/zinc/93/43/61/554934361.db2.gz GTWMUQXBSKPOCL-UHFFFAOYSA-N 1 0 450.605 2.122 50 0 JEAARO CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000009156833 554946431 /nfs/dbraw/zinc/94/64/31/554946431.db2.gz MSWYNNBDXVSOMS-UHFFFAOYSA-N 1 0 452.559 2.323 50 0 JEAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@@H](C)S4)CC2)CC1 ZINC000009265954 555042089 /nfs/dbraw/zinc/04/20/89/555042089.db2.gz UNICCYQJNZUBCI-MRXNPFEDSA-N 1 0 480.656 2.074 50 0 JEAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)[C@H](C)S4)CC2)CC1 ZINC000009265953 555042133 /nfs/dbraw/zinc/04/21/33/555042133.db2.gz UNICCYQJNZUBCI-INIZCTEOSA-N 1 0 480.656 2.074 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@H+]4C[C@H](C)C[C@H](C)C4)ncn3n2)cc1 ZINC000009287269 555060938 /nfs/dbraw/zinc/06/09/38/555060938.db2.gz YFXDGPCITXGCJH-HDICACEKSA-N 1 0 452.559 2.051 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000009287893 555061473 /nfs/dbraw/zinc/06/14/73/555061473.db2.gz PWWFDLUKPLESKS-LJQANCHMSA-N 1 0 454.600 2.415 50 0 JEAARO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCC2([NH+]3CCCCC3)CCCCC2)c1 ZINC000009322021 555096005 /nfs/dbraw/zinc/09/60/05/555096005.db2.gz JITYHWCEZKHEAK-UHFFFAOYSA-N 1 0 464.632 2.089 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCN3C3=NS(=O)(=O)c4ccccc43)cc2)CC1 ZINC000009338637 555107116 /nfs/dbraw/zinc/10/71/16/555107116.db2.gz SJWHHTSXZQYINW-OAQYLSRUSA-N 1 0 467.595 2.381 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348144 555114326 /nfs/dbraw/zinc/11/43/26/555114326.db2.gz YYJXDZGLZDJNEF-VWXURSGXSA-N 1 0 464.360 2.252 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3)CC2)=[NH+][C@H]1c1ccc(O)c(OCC)c1 ZINC000009410936 555177869 /nfs/dbraw/zinc/17/78/69/555177869.db2.gz GLPANFSEDISKAS-VXKWHMMOSA-N 1 0 466.538 2.319 50 0 JEAARO O=C(Cc1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000009530043 555324846 /nfs/dbraw/zinc/32/48/46/555324846.db2.gz UCQAUDDDXOSYLX-UIFIKXQLSA-N 1 0 476.668 2.290 50 0 JEAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)cc1 ZINC000009549408 555347221 /nfs/dbraw/zinc/34/72/21/555347221.db2.gz FLAYZLRBRKIBQO-UHFFFAOYSA-N 1 0 465.583 2.467 50 0 JEAARO C[N@H+](CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1)Cc1ccccc1 ZINC000009677504 555401781 /nfs/dbraw/zinc/40/17/81/555401781.db2.gz HWNSYMNRHBRDEZ-UHFFFAOYSA-N 1 0 473.624 2.340 50 0 JEAARO COc1ccc(Cn2c(C)c(C)n3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1 ZINC000009713028 555438081 /nfs/dbraw/zinc/43/80/81/555438081.db2.gz OOQAICUKAKGVLD-UHFFFAOYSA-N 1 0 464.570 2.309 50 0 JEAARO Cc1nc2c(c(C)c1CCC(=O)NCC1CC[NH+](CCc3cccs3)CC1)c(=O)n(C)c(=O)n2C ZINC000009610437 555440764 /nfs/dbraw/zinc/44/07/64/555440764.db2.gz CXDKRWPRTACZMO-UHFFFAOYSA-N 1 0 497.665 2.314 50 0 JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCc3ccccc3)CC2)cc1 ZINC000009714485 555443544 /nfs/dbraw/zinc/44/35/44/555443544.db2.gz PSFOSPVVGXSWOG-UHFFFAOYSA-N 1 0 458.566 2.297 50 0 JEAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000009615882 555453048 /nfs/dbraw/zinc/45/30/48/555453048.db2.gz FAYBSDWXIHCVQI-UHFFFAOYSA-N 1 0 483.594 2.404 50 0 JEAARO Cc1nn(CC(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c(=O)c2cc(-c3ccccc3)nn21 ZINC000009727658 555461674 /nfs/dbraw/zinc/46/16/74/555461674.db2.gz ABSMFJVWTLRCJI-UHFFFAOYSA-N 1 0 491.640 2.323 50 0 JEAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)NCc2ccccc2C[NH+]2CCCC2)cc1 ZINC000009767072 555491468 /nfs/dbraw/zinc/49/14/68/555491468.db2.gz RKBDKNNMAUPUEC-UHFFFAOYSA-N 1 0 465.583 2.467 50 0 JEAARO COc1ccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000013569970 555507964 /nfs/dbraw/zinc/50/79/64/555507964.db2.gz NHSFRWWBMLGXGX-HSZRJFAPSA-N 1 0 473.577 2.423 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(C(=O)c4cccs4)CC3)C2=O)cc1 ZINC000019890122 555529570 /nfs/dbraw/zinc/52/95/70/555529570.db2.gz KHZYVRZRLADKAA-GOSISDBHSA-N 1 0 455.536 2.451 50 0 JEAARO C[C@@H]1CCC[N@H+](CCCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)C1 ZINC000009838354 555542930 /nfs/dbraw/zinc/54/29/30/555542930.db2.gz FDTOURZIXDDJIL-IAGOWNOFSA-N 1 0 465.645 2.330 50 0 JEAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2cccc(Oc3nnnn3-c3ccccc3)c2)cc1 ZINC000013717664 555594889 /nfs/dbraw/zinc/59/48/89/555594889.db2.gz HRQXJBDECWIJBO-UHFFFAOYSA-N 1 0 450.524 2.434 50 0 JEAARO CN(C)S(=O)(=O)n1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCC[NH+](C)C)c2ccccc21 ZINC000013727764 555601599 /nfs/dbraw/zinc/60/15/99/555601599.db2.gz JGNJZYDXUQSHRN-XLNRJJMWSA-N 1 0 497.621 2.135 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000014086795 555684450 /nfs/dbraw/zinc/68/44/50/555684450.db2.gz BIBHGUKCQDCFEJ-NQIIRXRSSA-N 1 0 499.699 2.326 50 0 JEAARO COc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)cc3)C(=O)N2CCN2CC[NH+](C)CC2)cc1 ZINC000020220161 555716823 /nfs/dbraw/zinc/71/68/23/555716823.db2.gz OPSZFVXGHUWYNQ-HSZRJFAPSA-N 1 0 495.580 2.117 50 0 JEAARO COc1ccc(CC(=O)NCc2ccccc2C[NH+]2CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000014184321 555725689 /nfs/dbraw/zinc/72/56/89/555725689.db2.gz WXKKESQVTHQUIN-UHFFFAOYSA-N 1 0 487.622 2.171 50 0 JEAARO CN(CC(=O)NCC[NH+]1CCC(Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000020235822 555728672 /nfs/dbraw/zinc/72/86/72/555728672.db2.gz XDDXEYQAWRCETE-UHFFFAOYSA-N 1 0 487.651 2.383 50 0 JEAARO Cn1cc(C(=O)NCCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000020240254 555734766 /nfs/dbraw/zinc/73/47/66/555734766.db2.gz XIGQJJNPNDXQFM-UHFFFAOYSA-N 1 0 474.627 2.319 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3ccccc3C)oc2C)CC1 ZINC000020242082 555738305 /nfs/dbraw/zinc/73/83/05/555738305.db2.gz UYROIEVTOSBRIR-UHFFFAOYSA-N 1 0 462.616 2.017 50 0 JEAARO CC1(C)CC(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC(C)(C)[NH2+]1 ZINC000010813478 555741848 /nfs/dbraw/zinc/74/18/48/555741848.db2.gz VEEDYZIHRJJUKT-UHFFFAOYSA-N 1 0 465.616 2.284 50 0 JEAARO O=C(CN1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000014244653 555746542 /nfs/dbraw/zinc/74/65/42/555746542.db2.gz VRWQKMWFPFOVON-UHFFFAOYSA-N 1 0 486.613 2.217 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000020265932 555748053 /nfs/dbraw/zinc/74/80/53/555748053.db2.gz VWUZWIMUBHBTEY-UHFFFAOYSA-N 1 0 493.011 2.453 50 0 JEAARO Cc1ccc2oc(=O)c3cnn(CC(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)c3c2c1 ZINC000020321910 555770778 /nfs/dbraw/zinc/77/07/78/555770778.db2.gz UXFMUWJHDRSVAS-UHFFFAOYSA-N 1 0 459.550 2.385 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)o1 ZINC000020530526 555797848 /nfs/dbraw/zinc/79/78/48/555797848.db2.gz GBVYFVHFIJQTFH-HXUWFJFHSA-N 1 0 494.644 2.483 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1Cc1ccc(CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)o1 ZINC000020530528 555797900 /nfs/dbraw/zinc/79/79/00/555797900.db2.gz GBVYFVHFIJQTFH-FQEVSTJZSA-N 1 0 494.644 2.483 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)CC1 ZINC000020563871 555816103 /nfs/dbraw/zinc/81/61/03/555816103.db2.gz ZFENHTMBQPZWKP-UHFFFAOYSA-N 1 0 493.656 2.431 50 0 JEAARO CN(CCc1ccccn1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011786916 555820332 /nfs/dbraw/zinc/82/03/32/555820332.db2.gz WJJMZQGOMWKPKS-DEOSSOPVSA-N 1 0 456.974 2.385 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000020566504 555820637 /nfs/dbraw/zinc/82/06/37/555820637.db2.gz CFVUVCXNQXAHBL-BTKWVRSESA-N 1 0 481.524 2.462 50 0 JEAARO CCOc1ccccc1N1CC[NH+]([C@H]2CCc3c(c(C(=O)N4CCOCC4)nn3CC)C2)CC1 ZINC000014537503 555827063 /nfs/dbraw/zinc/82/70/63/555827063.db2.gz PGQPITOUDPZVDE-FQEVSTJZSA-N 1 0 467.614 2.454 50 0 JEAARO O=C1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCN(Cc3ccc(C[NH+]4CCCCC4)s3)C[C@H]12 ZINC000014540168 555830318 /nfs/dbraw/zinc/83/03/18/555830318.db2.gz FYWPRDZVBQSIFR-XZOQPEGZSA-N 1 0 468.623 2.194 50 0 JEAARO CCCC[NH+](CCCC)CCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2 ZINC000020581847 555834852 /nfs/dbraw/zinc/83/48/52/555834852.db2.gz AVIXJLYPSXURQV-UHFFFAOYSA-N 1 0 457.637 2.062 50 0 biogenic JEAARO COc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)c(OC)c1OC ZINC000020599781 555841410 /nfs/dbraw/zinc/84/14/10/555841410.db2.gz RSGKTZULRBVUNJ-UHFFFAOYSA-N 1 0 495.580 2.100 50 0 JEAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+]([C@@H](C)CCn1cccn1)CC2 ZINC000014999896 555844306 /nfs/dbraw/zinc/84/43/06/555844306.db2.gz HEZZMKFYEQEJLC-IBGZPJMESA-N 1 0 479.581 2.329 50 0 JEAARO CN(C[C@@H](O)c1ccccc1)C(=O)C[C@@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011872113 555847458 /nfs/dbraw/zinc/84/74/58/555847458.db2.gz XDQASTSPSADWIX-BWKNWUBXSA-N 1 0 471.985 2.480 50 0 JEAARO CN(C[C@@H](O)c1ccccc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011872115 555847549 /nfs/dbraw/zinc/84/75/49/555847549.db2.gz XDQASTSPSADWIX-PXDATVDWSA-N 1 0 471.985 2.480 50 0 JEAARO O=C(Cc1ccc(N2CCC([NH+]3CCN(CCO)CC3)CC2)cc1)NCCc1cccc(F)c1 ZINC000020774951 555847616 /nfs/dbraw/zinc/84/76/16/555847616.db2.gz TUVRVUBILALNEE-UHFFFAOYSA-N 1 0 468.617 2.306 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1ccc(Cn2c(=O)c(=O)[nH]c3cccnc32)cc1 ZINC000021881814 555856845 /nfs/dbraw/zinc/85/68/45/555856845.db2.gz OVEATEGXTHZWQI-UHFFFAOYSA-N 1 0 469.545 2.311 50 0 JEAARO COc1ccccc1N1CCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000011911298 555858851 /nfs/dbraw/zinc/85/88/51/555858851.db2.gz SSXMMBOALUOXDK-HHHXNRCGSA-N 1 0 496.583 2.132 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CCC([NH2+]C[C@H](O)COc4cccc(OC)c4)CC3)cc2)CC1 ZINC000011913294 555862997 /nfs/dbraw/zinc/86/29/97/555862997.db2.gz LJZQWSOBMXVXGT-VWLOTQADSA-N 1 0 496.652 2.471 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCN(Cc4ccsc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012035243 555888520 /nfs/dbraw/zinc/88/85/20/555888520.db2.gz XGNSFQXDDKZRES-SANMLTNESA-N 1 0 498.649 2.050 50 0 JEAARO Cc1ccc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1S(=O)(=O)N1CCOCC1 ZINC000015582595 555916595 /nfs/dbraw/zinc/91/65/95/555916595.db2.gz GVONFYSXFRFQOI-UHFFFAOYSA-N 1 0 457.596 2.410 50 0 JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@H](C)NC(=O)c3cccnc3)n2CC1 ZINC000012164906 555932491 /nfs/dbraw/zinc/93/24/91/555932491.db2.gz AQJMZHNZUAFGHG-INIZCTEOSA-N 1 0 466.542 2.248 50 0 JEAARO O=C(CCc1nnc2c(=O)n(-c3cccc(F)c3)ccn12)N1CC[NH+](C2CCCCC2)CC1 ZINC000015736290 555983016 /nfs/dbraw/zinc/98/30/16/555983016.db2.gz FSWMUFFWSOTRGX-UHFFFAOYSA-N 1 0 452.534 2.429 50 0 JEAARO CN1CC[NH+](C2(CNC(=O)C3CCN(S(=O)(=O)c4ccccc4)CC3)CCCCC2)CC1 ZINC000022935510 555988184 /nfs/dbraw/zinc/98/81/84/555988184.db2.gz FCFJMMBRZPNWQA-UHFFFAOYSA-N 1 0 462.660 2.154 50 0 JEAARO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022935431 555988215 /nfs/dbraw/zinc/98/82/15/555988215.db2.gz AYGFMBZHOOOBBQ-UHFFFAOYSA-N 1 0 488.698 2.206 50 0 JEAARO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCCN4CC[NH+](CC)CC4)CC3)ccc21 ZINC000022937902 555990985 /nfs/dbraw/zinc/99/09/85/555990985.db2.gz YJVKIBUWRVJPMR-UHFFFAOYSA-N 1 0 489.686 2.206 50 0 JEAARO COc1ccc2cc(C(=O)N3CCC([C@@H](C)C(=O)NCCN4CC[NH+](C)CC4)CC3)[nH]c2c1 ZINC000022938626 555992180 /nfs/dbraw/zinc/99/21/80/555992180.db2.gz MLYXWAVPHOEDQY-GOSISDBHSA-N 1 0 455.603 2.028 50 0 JEAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCC(C)C)CC1 ZINC000023078689 556006111 /nfs/dbraw/zinc/00/61/11/556006111.db2.gz HEKUVRJPXXTDSL-UHFFFAOYSA-N 1 0 452.621 2.224 50 0 JEAARO COc1cc2[nH]c3c(ncn(CC(=O)N4CC[NH+](C5CCCCC5)CC4)c3=O)c2cc1OC ZINC000023126008 556014645 /nfs/dbraw/zinc/01/46/45/556014645.db2.gz RRHHQVRJGSQEHF-UHFFFAOYSA-N 1 0 453.543 2.372 50 0 JEAARO COc1ccc(CNC(=O)C(=O)NC[C@@H](c2cccnc2)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000023203195 556031364 /nfs/dbraw/zinc/03/13/64/556031364.db2.gz UINPXUACSAUYDX-SANMLTNESA-N 1 0 487.604 2.382 50 0 JEAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@@H](C)[NH2+][C@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000023249005 556034737 /nfs/dbraw/zinc/03/47/37/556034737.db2.gz PYGVZOPSDPQXLA-AUSIDOKSSA-N 1 0 474.627 2.363 50 0 JEAARO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000015864178 556039064 /nfs/dbraw/zinc/03/90/64/556039064.db2.gz XOKJLRGVPYMSJC-UHFFFAOYSA-N 1 0 452.374 2.072 50 0 JEAARO COc1cc(C[C@H]2CC(C[NH2+]C3(CN4CCOCC4)CCCC3)=NO2)c(OC)c2c1OCO2 ZINC000023375589 556050188 /nfs/dbraw/zinc/05/01/88/556050188.db2.gz RVZZNVWTXQANEG-IBGZPJMESA-N 1 0 461.559 2.355 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)nn2)CC1 ZINC000015882353 556056226 /nfs/dbraw/zinc/05/62/26/556056226.db2.gz LFDRBMCAUUNBBQ-UHFFFAOYSA-N 1 0 485.441 2.436 50 0 JEAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016012950 556111732 /nfs/dbraw/zinc/11/17/32/556111732.db2.gz OLWPECOOXQOAQE-XQNUDUSMSA-N 1 0 487.343 2.180 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016025081 556115959 /nfs/dbraw/zinc/11/59/59/556115959.db2.gz DVKQFYMCZUTXCZ-VKDGWMQASA-N 1 0 469.925 2.045 50 0 JEAARO C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016025267 556116101 /nfs/dbraw/zinc/11/61/01/556116101.db2.gz NDMTYJSLHZTMPI-GESWCBNOSA-N 1 0 454.324 2.432 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2C ZINC000016033113 556117419 /nfs/dbraw/zinc/11/74/19/556117419.db2.gz JBPZBEGLVNPEOI-LMMUWCHVSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO CN(C[C@H]1COc2ccccc2O1)C(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012993061 556185056 /nfs/dbraw/zinc/18/50/56/556185056.db2.gz HILQDGMIFUOIST-IBGZPJMESA-N 1 0 467.522 2.364 50 0 JEAARO COc1cccc(-c2cc(C(=O)NCCC[NH+](C)C)c3c(C)nn([C@H]4CCS(=O)(=O)C4)c3n2)c1 ZINC000016992891 556196691 /nfs/dbraw/zinc/19/66/91/556196691.db2.gz LEEFYOHABKVSTR-SFHVURJKSA-N 1 0 485.610 2.456 50 0 JEAARO COc1cc(C)c(Cl)cc1S(=O)(=O)N1CCN(c2nc(N3CCN(C)CC3)cc(C)[nH+]2)CC1 ZINC000017010286 556199823 /nfs/dbraw/zinc/19/98/23/556199823.db2.gz NMGPMBGJQQTSTJ-UHFFFAOYSA-N 1 0 495.049 2.018 50 0 JEAARO Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3ccccc3I)CC2)[nH+]1 ZINC000017012606 556202873 /nfs/dbraw/zinc/20/28/73/556202873.db2.gz BRCGHVUVRCALKX-UHFFFAOYSA-N 1 0 493.349 2.189 50 0 JEAARO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CC[N@H+](CCO)C[C@@H]43)C2=O)cc1 ZINC000025184897 556203957 /nfs/dbraw/zinc/20/39/57/556203957.db2.gz WKASDSXNYOGNGL-ZEQKJWHPSA-N 1 0 462.550 2.311 50 0 JEAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)cc2)C[C@H](C)O1 ZINC000013037804 556233110 /nfs/dbraw/zinc/23/31/10/556233110.db2.gz QAJFODYHXYAEIV-KDURUIRLSA-N 1 0 472.611 2.489 50 0 JEAARO CC[C@@H]1Oc2ccc(C)cc2N(CC(=O)NCCN2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000019367758 556346183 /nfs/dbraw/zinc/34/61/83/556346183.db2.gz HYVQDTRXYHALFX-QHCPKHFHSA-N 1 0 450.583 2.433 50 0 JEAARO O=C(NCc1ccccc1S(=O)(=O)N1CCOCC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000032862691 556514896 /nfs/dbraw/zinc/51/48/96/556514896.db2.gz HWIBDUMACNZIRV-UHFFFAOYSA-N 1 0 472.611 2.171 50 0 JEAARO Cc1cc2nc(C(F)(F)F)c(=O)n([C@H](C)C(=O)NCCCN3CC[NH+](C)CC3)c2cc1C ZINC000032945077 556559702 /nfs/dbraw/zinc/55/97/02/556559702.db2.gz YRBFNRWIIQVPII-MRXNPFEDSA-N 1 0 453.509 2.347 50 0 JEAARO CN(CC(=O)Nc1ccc(C[N@@H+]2CCC[C@H](C(N)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000062620939 569613331 /nfs/dbraw/zinc/61/33/31/569613331.db2.gz UTQVFONEACTRGL-KRWDZBQOSA-N 1 0 479.002 2.297 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1ccc2c(c1)N(Cc1noc(C3CCC3)n1)C(=O)CO2 ZINC000064450765 569617386 /nfs/dbraw/zinc/61/73/86/569617386.db2.gz CCJKZEVONPBROT-INIZCTEOSA-N 1 0 475.571 2.025 50 0 JEAARO CCOC(=O)Cn1c2ccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2oc1=O ZINC000064818815 569635390 /nfs/dbraw/zinc/63/53/90/569635390.db2.gz PPHTZZPYJLHRIO-UHFFFAOYSA-N 1 0 473.551 2.101 50 0 JEAARO Cc1onc2c1c(C)nn(CC(=O)NCCC[NH+]1CCN(c3cc(Cl)ccc3C)CC1)c2=O ZINC000064842326 569637602 /nfs/dbraw/zinc/63/76/02/569637602.db2.gz YJGFMIIUEWDLEK-UHFFFAOYSA-N 1 0 472.977 2.292 50 0 JEAARO O=C(CCn1nc(C(=O)N2CCc3ccccc32)ccc1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000064891659 569643928 /nfs/dbraw/zinc/64/39/28/569643928.db2.gz NITWMJMQKPIODE-UHFFFAOYSA-N 1 0 463.582 2.313 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)N3CCC(C)CC3)c2)cc1 ZINC000065025166 569650352 /nfs/dbraw/zinc/65/03/52/569650352.db2.gz KUHSZABSJHOQSK-UHFFFAOYSA-N 1 0 457.600 2.473 50 0 JEAARO CCn1c(=O)n(CC(=O)NCC[N@@H+]2CCCC[C@H]2C)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057023 569654299 /nfs/dbraw/zinc/65/42/99/569654299.db2.gz VXNRTSNXPOXINX-MRXNPFEDSA-N 1 0 484.988 2.284 50 0 JEAARO CCn1c(=O)n(CC(=O)NCC[NH+]2CCC(C)CC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057031 569654369 /nfs/dbraw/zinc/65/43/69/569654369.db2.gz HFESBLCGLSTLRI-UHFFFAOYSA-N 1 0 484.988 2.142 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2cccc(F)c2)cc1 ZINC000065074700 569657357 /nfs/dbraw/zinc/65/73/57/569657357.db2.gz VMUVVOXXIQZVDA-UHFFFAOYSA-N 1 0 473.574 2.099 50 0 biogenic JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2CCCC1=O ZINC000065078817 569659118 /nfs/dbraw/zinc/65/91/18/569659118.db2.gz VGSZSQXQVUNIFZ-NRFANRHFSA-N 1 0 490.670 2.377 50 0 JEAARO Cc1cc(N2CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)nc(N2CCOCC2)[nH+]1 ZINC000065365280 569675379 /nfs/dbraw/zinc/67/53/79/569675379.db2.gz VEWNPIXRKYJNRK-UHFFFAOYSA-N 1 0 471.505 2.151 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]3CCCCCC3)C1)OCC(=O)N2 ZINC000035378950 569686187 /nfs/dbraw/zinc/68/61/87/569686187.db2.gz DEQXLPAVVKGCCM-IBGZPJMESA-N 1 0 492.642 2.109 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(C(=O)NCc3ccc(F)c(Cl)c3)c(N)n2)CC1 ZINC000067336467 569687642 /nfs/dbraw/zinc/68/76/42/569687642.db2.gz NXFZSMBNGDKVNT-UHFFFAOYSA-N 1 0 489.983 2.092 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2)CC1 ZINC000067620660 569688770 /nfs/dbraw/zinc/68/87/70/569688770.db2.gz DDPRKTLGXMSQGK-UHFFFAOYSA-N 1 0 479.002 2.365 50 0 JEAARO O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCCC3)ccc21)NCCC[NH+]1CCCCC1 ZINC000035425975 569693634 /nfs/dbraw/zinc/69/36/34/569693634.db2.gz MCSKWKBCEPQFEK-UHFFFAOYSA-N 1 0 476.647 2.378 50 0 JEAARO CCn1cnc(S(=O)(=O)N2CCC[C@@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)c1 ZINC000035428677 569694698 /nfs/dbraw/zinc/69/46/98/569694698.db2.gz UWIJSNUMDDDTQI-HXUWFJFHSA-N 1 0 459.616 2.085 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(-c2noc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)n2)cc1 ZINC000035512976 569698644 /nfs/dbraw/zinc/69/86/44/569698644.db2.gz JLZOHAWPFIJZJU-UHFFFAOYSA-N 1 0 469.567 2.381 50 0 JEAARO Cc1oc2ncn(CC(C)C)c(=O)c2c1C(=O)Nc1ccc(C(=O)NCC[NH+]2CCCC2)nc1 ZINC000085393855 569710095 /nfs/dbraw/zinc/71/00/95/569710095.db2.gz IVKONFMKPHJIFL-UHFFFAOYSA-N 1 0 466.542 2.427 50 0 JEAARO Cn1c(C[NH+]2CCCCC2)cc(=O)c(O)c1CN1CCN(CCOc2ccc(F)cc2)CC1 ZINC000095472400 569723785 /nfs/dbraw/zinc/72/37/85/569723785.db2.gz HDTMJEUKCJLIRB-UHFFFAOYSA-N 1 0 458.578 2.413 50 0 JEAARO COc1ccccc1N1CCN(C(=O)Cn2cc(OC)c(=O)cc2C[NH+]2CCCCC2)CC1 ZINC000095476045 569724387 /nfs/dbraw/zinc/72/43/87/569724387.db2.gz JQFDYOIIBHJHAI-UHFFFAOYSA-N 1 0 454.571 2.200 50 0 JEAARO CCCCCC(=O)N1CCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926576 569729931 /nfs/dbraw/zinc/72/99/31/569729931.db2.gz GXENZJNKSBOUFG-UHFFFAOYSA-N 1 0 480.657 2.359 50 0 JEAARO CCOC(=O)C1=C(CN(C)Cc2ccccc2N2CCOCC2)NC(=O)N[C@H]1c1ccco1 ZINC000096126360 569736218 /nfs/dbraw/zinc/73/62/18/569736218.db2.gz QCDZVGBLGKRGQX-QFIPXVFZSA-N 1 0 454.527 2.419 50 0 JEAARO CC(=O)c1cccc(-n2c(=O)c3ccc(Cl)cc3n(CC(=O)NCC[NH+]3CCCC3)c2=O)c1 ZINC000037399320 569787726 /nfs/dbraw/zinc/78/77/26/569787726.db2.gz JNHMHBRPHPRBAK-UHFFFAOYSA-N 1 0 468.941 2.220 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccnc(C)n2)c1 ZINC000040146570 569818256 /nfs/dbraw/zinc/81/82/56/569818256.db2.gz NTKRCQLDAXCUDR-UHFFFAOYSA-N 1 0 460.604 2.210 50 0 JEAARO COc1ccc(S(=O)(=O)N[C@@H](C(=O)NCc2cccc(OCC[NH+](C)C)c2)C(C)C)cc1 ZINC000040151655 569819888 /nfs/dbraw/zinc/81/98/88/569819888.db2.gz MNEMAMHRBPLFAZ-JOCHJYFZSA-N 1 0 463.600 2.255 50 0 JEAARO CN1CCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C[C@H]1c1ccccc1 ZINC000104365911 569845359 /nfs/dbraw/zinc/84/53/59/569845359.db2.gz ASDWXBVIYATZOE-HOFKKMOUSA-N 1 0 480.584 2.289 50 0 JEAARO OC[C@H](c1ccc2c(c1)OCO2)[N@H+](CCc1nnc2ccccn21)C[C@H](O)c1ccc2c(c1)OCO2 ZINC000106177366 569853834 /nfs/dbraw/zinc/85/38/34/569853834.db2.gz WXKPJYMZBOBKQH-UXHICEINSA-N 1 0 490.516 2.498 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCC[NH+]3CCCCCC3)C1)O[C@@H](C)C(=O)N2 ZINC000106304222 569853940 /nfs/dbraw/zinc/85/39/40/569853940.db2.gz HTJIQMSHZMBSGQ-OALUTQOASA-N 1 0 492.642 2.107 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCCN2[C@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000227083175 570039844 /nfs/dbraw/zinc/03/98/44/570039844.db2.gz QMQYCPZNPNJDTN-MPWBWRNSSA-N 1 0 479.508 2.312 50 0 JEAARO CN(CC(=O)Nc1ccc(C[N@@H+]2CCC[C@@H](C(N)=O)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000229764234 570041187 /nfs/dbraw/zinc/04/11/87/570041187.db2.gz UTQVFONEACTRGL-QGZVFWFLSA-N 1 0 479.002 2.297 50 0 JEAARO CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC[C@H]4CCC[N@@H+]4CC)C3)c(C)cc2NC1=O ZINC000245241248 570058378 /nfs/dbraw/zinc/05/83/78/570058378.db2.gz ZMTVJUQFXIETFL-NSHGMRRFSA-N 1 0 492.642 2.106 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000245255193 570059859 /nfs/dbraw/zinc/05/98/59/570059859.db2.gz GAAPDSWHBIEVAT-RWJXWUDYSA-N 1 0 467.909 2.243 50 0 JEAARO COc1ccc(CN2C(=O)N[C@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc1OC ZINC000252540201 570083257 /nfs/dbraw/zinc/08/32/57/570083257.db2.gz OZFVKUCEEDTWGL-XUVXKRRUSA-N 1 0 472.586 2.490 50 0 JEAARO COc1ccc(CN2C(=O)N[C@H](CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2=O)cc1 ZINC000253394693 570095860 /nfs/dbraw/zinc/09/58/60/570095860.db2.gz PSMFHZTWASLHMK-JOCHJYFZSA-N 1 0 450.539 2.491 50 0 JEAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+]C[C@H](O)COc3cccc(OC)c3)CC2)c1 ZINC000299785085 570176674 /nfs/dbraw/zinc/17/66/74/570176674.db2.gz QJGQCQZEVRFERR-NRFANRHFSA-N 1 0 463.600 2.455 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCCC[C@@H]3c3nccn3C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299789227 570176826 /nfs/dbraw/zinc/17/68/26/570176826.db2.gz UPMIBJMBQSLILF-RLWLMLJZSA-N 1 0 481.597 2.131 50 0 JEAARO COc1ccccc1CCN1C(=O)N[C@H](CCC(=O)NC[C@H]2CCC[N@@H+]3CCCC[C@H]23)C1=O ZINC000334159561 570184622 /nfs/dbraw/zinc/18/46/22/570184622.db2.gz YZUWTDHXIVMNAW-NJDAHSKKSA-N 1 0 456.587 2.319 50 0 JEAARO CCn1cc(C(=O)NCCC[NH+](C)C)c(=O)c2cc(F)c(N3CCN(C(=O)c4ccco4)CC3)cc21 ZINC000001824535 194146679 /nfs/dbraw/zinc/14/66/79/194146679.db2.gz XCJUVQIXUCPXMZ-UHFFFAOYSA-N 1 0 497.571 2.397 50 0 JEAARO COc1ccc([C@@H]2[C@@H](C(=O)NCC[NH+](C)C)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000003621639 194341950 /nfs/dbraw/zinc/34/19/50/194341950.db2.gz QYDHAYHXSOZENC-XZOQPEGZSA-N 1 0 471.554 2.309 50 0 JEAARO Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)C[NH2+]CCOc2ccc(O)c(C(N)=O)c2)cc1 ZINC000003872010 194365584 /nfs/dbraw/zinc/36/55/84/194365584.db2.gz GKJZEKSHCJELPL-HNNXBMFYSA-N 1 0 494.470 2.319 50 0 in-vivo JEAARO Cc1cc(=O)n2nc(N3CCC[C@H](C(=O)NCCC[N@@H+]4CCc5ccccc5C4)C3)sc2n1 ZINC000004110439 194379074 /nfs/dbraw/zinc/37/90/74/194379074.db2.gz SOAMLPOMGYDZDT-FQEVSTJZSA-N 1 0 466.611 2.240 50 0 JEAARO CCCC[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1 ZINC000004142426 194381235 /nfs/dbraw/zinc/38/12/35/194381235.db2.gz NWBRGGBCZNAIGB-UHFFFAOYSA-N 1 0 480.675 2.084 50 0 JEAARO Cc1ccc2c(c1)[C@@H]1C[N@H+](C)CC[C@@H]1N2S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004482458 194390762 /nfs/dbraw/zinc/39/07/62/194390762.db2.gz UNBYXIODLHBJIW-GMAHTHKFSA-N 1 0 491.635 2.013 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(Cc2ccc4c(c2)OCO4)c3=O)CC1 ZINC000009589983 194787907 /nfs/dbraw/zinc/78/79/07/194787907.db2.gz WONCEJWCLWXBOO-UHFFFAOYSA-N 1 0 478.549 2.319 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cn2)CC1 ZINC000012614113 195054675 /nfs/dbraw/zinc/05/46/75/195054675.db2.gz PIRKVWJKKTTXIF-UHFFFAOYSA-N 1 0 487.504 2.039 50 0 JEAARO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012688851 195087378 /nfs/dbraw/zinc/08/73/78/195087378.db2.gz UCPIQLRDOMXBMG-JOCHJYFZSA-N 1 0 457.596 2.031 50 0 JEAARO CC[NH+](CC)CCCn1c(=O)c2ccccc2nc1SCC(=O)NCC(C)(C)N1CCOCC1 ZINC000012734108 195099873 /nfs/dbraw/zinc/09/98/73/195099873.db2.gz MUUVGFSQXSQIKL-UHFFFAOYSA-N 1 0 489.686 2.448 50 0 JEAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1 ZINC000012872258 195164158 /nfs/dbraw/zinc/16/41/58/195164158.db2.gz LPRHDKVWFZMSMR-YYWHXJBOSA-N 1 0 462.660 2.324 50 0 biogenic JEAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)C1 ZINC000020686399 195205298 /nfs/dbraw/zinc/20/52/98/195205298.db2.gz KFVCNYKLACLCQV-HDICACEKSA-N 1 0 474.627 2.410 50 0 JEAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 ZINC000020664123 195197386 /nfs/dbraw/zinc/19/73/86/195197386.db2.gz QHWPDGJEUBYWIA-UHFFFAOYSA-N 1 0 490.395 2.109 50 0 JEAARO CC[C@@H]1CN(C(=O)N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)c2cc(C)ccc2O1 ZINC000020902441 195241793 /nfs/dbraw/zinc/24/17/93/195241793.db2.gz GIRFDSGDTMTSSV-OAQYLSRUSA-N 1 0 457.619 2.168 50 0 JEAARO O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)N1CC[NH+](C2CCCC2)CC1 ZINC000020855838 195232062 /nfs/dbraw/zinc/23/20/62/195232062.db2.gz VQLKLSPAVPNYLB-INIZCTEOSA-N 1 0 463.629 2.179 50 0 JEAARO CC[C@@H](C(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943659 195256348 /nfs/dbraw/zinc/25/63/48/195256348.db2.gz RIDSHBGOGRRKHT-NRFANRHFSA-N 1 0 456.566 2.174 50 0 JEAARO CC[C@@H](C(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1)N1c2cc(C)nn2CCC1=O ZINC000020943669 195256408 /nfs/dbraw/zinc/25/64/08/195256408.db2.gz BUQZMVLWDZEHCR-QFIPXVFZSA-N 1 0 452.603 2.031 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCC[N@@H+](C)Cc1ccccc1 ZINC000021022416 195267966 /nfs/dbraw/zinc/26/79/66/195267966.db2.gz PTTCNJVPYYDSSB-RUZDIDTESA-N 1 0 498.649 2.387 50 0 JEAARO O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000021146509 195281433 /nfs/dbraw/zinc/28/14/33/195281433.db2.gz BZJPATJEMKUSDQ-UHFFFAOYSA-N 1 0 498.605 2.160 50 0 JEAARO CCCCN1C(=O)c2cc(C(=O)NCC[NH+](CC)CC)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531060 195309376 /nfs/dbraw/zinc/30/93/76/195309376.db2.gz JENPYXGIVLFZDY-XMMPIXPASA-N 1 0 460.623 2.028 50 0 JEAARO CCCCN1C(=O)c2cc(C(=O)NCC[NH+](CC)CC)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531058 195309466 /nfs/dbraw/zinc/30/94/66/195309466.db2.gz JENPYXGIVLFZDY-DEOSSOPVSA-N 1 0 460.623 2.028 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)cc1 ZINC000021794675 195321982 /nfs/dbraw/zinc/32/19/82/195321982.db2.gz FIDCPJYCWAPVRQ-UHFFFAOYSA-N 1 0 458.588 2.245 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)c1 ZINC000021794683 195322171 /nfs/dbraw/zinc/32/21/71/195322171.db2.gz HNWCQOOSAQDUSM-UHFFFAOYSA-N 1 0 461.588 2.303 50 0 JEAARO Cc1ccc(-n2cnnc2SCC(=O)N2CCC([N@@H+]3CCC[C@H]3C(N)=O)CC2)cc1Cl ZINC000058407029 195378792 /nfs/dbraw/zinc/37/87/92/195378792.db2.gz LSOXNUIJSZFOOQ-SFHVURJKSA-N 1 0 463.007 2.262 50 0 JEAARO Cc1ccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccs2)CC3)cc1 ZINC000096274957 130007923 /nfs/dbraw/zinc/00/79/23/130007923.db2.gz IPESZQXWQJWMJL-FQEVSTJZSA-N 1 0 484.622 2.208 50 0 JEAARO Cc1ccc(C(=O)N2CCC3(CC2)OC[C@@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccc(F)cc2)cc1 ZINC000096274991 130008674 /nfs/dbraw/zinc/00/86/74/130008674.db2.gz PYNCUVRXNQAWGP-QHCPKHFHSA-N 1 0 496.583 2.285 50 0 JEAARO Cc1ccccc1C(=O)N1[C@H](C(=O)NCC[NH+](C)C)COC12CCN(C(=O)c1cccs1)CC2 ZINC000096277631 130018392 /nfs/dbraw/zinc/01/83/92/130018392.db2.gz KXSRFMXHRJBWEK-FQEVSTJZSA-N 1 0 484.622 2.208 50 0 JEAARO CC(C)CCNC(=O)[C@]1(C)CN(S(=O)(=O)c2ccccc2)CC(=O)N1CCC[NH+]1CCCCC1 ZINC000021870395 519661511 /nfs/dbraw/zinc/66/15/11/519661511.db2.gz HCEDTPIEBJDXJP-VWLOTQADSA-N 1 0 492.686 2.317 50 0 JEAARO CC(C)[NH+]1CCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(Cc3cccnc3)C2=O)CC1 ZINC000014887400 519679279 /nfs/dbraw/zinc/67/92/79/519679279.db2.gz DSAYJORPEWTAKY-RUZDIDTESA-N 1 0 452.530 2.360 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CC(=O)NCC[C@@H](C)[NH+]3CCCC3)CC2)cc1 ZINC000033254668 519730023 /nfs/dbraw/zinc/73/00/23/519730023.db2.gz MHOWCWFAFPSEKL-GOSISDBHSA-N 1 0 464.632 2.426 50 0 JEAARO CC(C)[C@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 ZINC000008918077 519818201 /nfs/dbraw/zinc/81/82/01/519818201.db2.gz MXBQBOYTJSLBMX-ZEQRLZLVSA-N 1 0 482.600 2.391 50 0 biogenic JEAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)CC1 ZINC000033263422 519856503 /nfs/dbraw/zinc/85/65/03/519856503.db2.gz KEFZIEZWMCERQJ-QGZVFWFLSA-N 1 0 470.599 2.197 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(N3CCCC3)c(S(=O)(=O)N3CCCC3)c2)CC1 ZINC000033052898 519857858 /nfs/dbraw/zinc/85/78/58/519857858.db2.gz YZZSVUATFOVTMF-UHFFFAOYSA-N 1 0 491.702 2.219 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCCC4)C3)ccc21 ZINC000033262769 520139182 /nfs/dbraw/zinc/13/91/82/520139182.db2.gz NNCHMZTVNFGCKD-SFHVURJKSA-N 1 0 462.620 2.015 50 0 JEAARO CCOC(=O)C1=C(C[NH2+]CCOc2ccc(OC)cc2)NC(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000012412582 520516181 /nfs/dbraw/zinc/51/61/81/520516181.db2.gz KJWFLANXTPIJBZ-JOCHJYFZSA-N 1 0 469.494 2.264 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3cccs3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025397 520568886 /nfs/dbraw/zinc/56/88/86/520568886.db2.gz YXTJSCHICZSEFM-UHFFFAOYSA-N 1 0 471.583 2.220 50 0 JEAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(=O)C1CC1 ZINC000036074029 520641399 /nfs/dbraw/zinc/64/13/99/520641399.db2.gz LJIHZUQSGAXFKQ-UHFFFAOYSA-N 1 0 494.640 2.381 50 0 JEAARO CCCn1cc(C(=O)NCCC[NH+](C)C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000065152211 521646106 /nfs/dbraw/zinc/64/61/06/521646106.db2.gz ZNEAOUTYIBHQDR-UHFFFAOYSA-N 1 0 497.065 2.139 50 0 JEAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)COc1ccc(C)cc1)CC2 ZINC000014746355 521657666 /nfs/dbraw/zinc/65/76/66/521657666.db2.gz MAOROCOBOHPYOP-FQEVSTJZSA-N 1 0 483.613 2.016 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)C[S@@](=O)Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000021651142 521679559 /nfs/dbraw/zinc/67/95/59/521679559.db2.gz JDMVSQUUQCJUKE-UUWRZZSWSA-N 1 0 482.654 2.056 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)Cn2ncc3c(C)n(Cc4ccc(F)cc4)c(C)c3c2=O)CC1 ZINC000020417386 521680427 /nfs/dbraw/zinc/68/04/27/521680427.db2.gz PKVROWMVVSYOIQ-UHFFFAOYSA-N 1 0 482.604 2.146 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3ccc(F)cc3)CC2)(c2ccccc2F)C1=O ZINC000012247527 521758848 /nfs/dbraw/zinc/75/88/48/521758848.db2.gz AQFUZLXLDNLWQE-AREMUKBSSA-N 1 0 484.547 2.262 50 0 JEAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)[C@H]1CCOC(C)(C)C1)CC2 ZINC000014955626 521776456 /nfs/dbraw/zinc/77/64/56/521776456.db2.gz SWVWPUGIKTYWHI-IBGZPJMESA-N 1 0 489.613 2.090 50 0 JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(OC)c(C)c1C)CC2 ZINC000014994052 521779511 /nfs/dbraw/zinc/77/95/11/521779511.db2.gz AOFQEWIJMLKPIR-LJQANCHMSA-N 1 0 497.592 2.176 50 0 JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(C)c(C)c1)CC2 ZINC000014985547 521782221 /nfs/dbraw/zinc/78/22/21/521782221.db2.gz LGUQILYAQJIMCO-HXUWFJFHSA-N 1 0 467.566 2.167 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NC[C@H](c1ccccc1)[NH+](C)C)n2C ZINC000016599967 522071600 /nfs/dbraw/zinc/07/16/00/522071600.db2.gz FWQRICDYWABDFN-OAQYLSRUSA-N 1 0 457.600 2.175 50 0 JEAARO COc1cc(C[NH2+]CCCN2CCOCC2)ccc1OCc1nnnn1-c1ccc(C)cc1 ZINC000016311450 522447889 /nfs/dbraw/zinc/44/78/89/522447889.db2.gz NSKLNUVUTVPTKK-UHFFFAOYSA-N 1 0 452.559 2.370 50 0 JEAARO CN(CCc1noc(-c2ccc(C(=O)NCCN3CC[NH+](C)CC3)cc2)n1)C(=O)Nc1ccccc1 ZINC000033277856 522995618 /nfs/dbraw/zinc/99/56/18/522995618.db2.gz SGEJGWMRHNYPOJ-UHFFFAOYSA-N 1 0 491.596 2.420 50 0 JEAARO CCn1c(N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccccc4C)CC3)C2)cc(=O)n(C)c1=O ZINC000035455369 523209863 /nfs/dbraw/zinc/20/98/63/523209863.db2.gz JQCKSIGLPOMSRL-QHCPKHFHSA-N 1 0 481.641 2.120 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)Cc3ccccc3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000014958991 523317540 /nfs/dbraw/zinc/31/75/40/523317540.db2.gz DWIWKKDLRFQSJH-DEOSSOPVSA-N 1 0 464.610 2.163 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)Cn2ncc3c4ccccc4n(Cc4ccccc4F)c3c2=O)CC1 ZINC000020415846 523896772 /nfs/dbraw/zinc/89/67/72/523896772.db2.gz CXKKWUVVRYGNBJ-UHFFFAOYSA-N 1 0 490.583 2.292 50 0 JEAARO CCc1ccc(C[N@H+]2CCc3c(C(=O)OC)c(OC[C@H]4CC(=O)N(C)C4)cc(=O)n3CC2)cc1 ZINC000014989755 523929113 /nfs/dbraw/zinc/92/91/13/523929113.db2.gz STEMRCLWSYDIER-FQEVSTJZSA-N 1 0 467.566 2.113 50 0 JEAARO CCc1ccc(C[N@H+]2CCc3c(C(=O)OC)c(OC[C@@H]4CC(=O)N(C)C4)cc(=O)n3CC2)cc1 ZINC000014989757 523929250 /nfs/dbraw/zinc/92/92/50/523929250.db2.gz STEMRCLWSYDIER-HXUWFJFHSA-N 1 0 467.566 2.113 50 0 JEAARO Cc1ccc(C)c(Cn2c3ccccc3c3cnn(CC(=O)NCCN4CC[NH+](C)CC4)c(=O)c32)c1 ZINC000020415802 524111557 /nfs/dbraw/zinc/11/15/57/524111557.db2.gz PVCAZWRSKXKBGO-UHFFFAOYSA-N 1 0 486.620 2.380 50 0 JEAARO C[C@H](CNC(=O)c1ccc(S(=O)(=O)c2ccc(Br)cc2)o1)N1CC[NH+](C)CC1 ZINC000041155052 524464705 /nfs/dbraw/zinc/46/47/05/524464705.db2.gz UEJJUHNHGYGCNC-CQSZACIVSA-N 1 0 470.389 2.241 50 0 JEAARO C[C@H]1C[NH+](CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353976 524590210 /nfs/dbraw/zinc/59/02/10/524590210.db2.gz KDKUKWWJEXMPEV-ROUUACIJSA-N 1 0 457.541 2.228 50 0 JEAARO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1 ZINC000014994756 524706043 /nfs/dbraw/zinc/70/60/43/524706043.db2.gz OGYWWMUTZWQDIC-HXUWFJFHSA-N 1 0 491.592 2.481 50 0 JEAARO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CNC(=O)CCc3cccnc3)n2CC1 ZINC000014990396 524707294 /nfs/dbraw/zinc/70/72/94/524707294.db2.gz GHDPUIVUDZCHNW-LJQANCHMSA-N 1 0 476.581 2.388 50 0 JEAARO COc1ccccc1[C@H](CNC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1)[NH+]1CCCC1 ZINC000022680260 524789896 /nfs/dbraw/zinc/78/98/96/524789896.db2.gz BLVXROIVYXAVCL-IBGZPJMESA-N 1 0 471.554 2.404 50 0 JEAARO Cc1cccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033726 524805798 /nfs/dbraw/zinc/80/57/98/524805798.db2.gz QOLUAWJILQNKKK-LJQANCHMSA-N 1 0 458.584 2.114 50 0 JEAARO COc1ccc(OC)c(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)c1 ZINC000014879851 524829414 /nfs/dbraw/zinc/82/94/14/524829414.db2.gz GQINUAKMVKBHIE-UHFFFAOYSA-N 1 0 453.518 2.465 50 0 JEAARO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccc(Br)cc2)cc1 ZINC000045974827 525009522 /nfs/dbraw/zinc/00/95/22/525009522.db2.gz CJJFBNQLBIIQKP-UHFFFAOYSA-N 1 0 482.400 2.080 50 0 JEAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033034321 525076951 /nfs/dbraw/zinc/07/69/51/525076951.db2.gz MCKQDYCBHHLZJW-UHFFFAOYSA-N 1 0 476.599 2.300 50 0 JEAARO CS(=O)(=O)Nc1cc(C(=O)NCc2cccc(Br)c2)ccc1N1CC[NH2+]CC1 ZINC000033034383 525214625 /nfs/dbraw/zinc/21/46/25/525214625.db2.gz ZOQVJBJZLQTRDJ-UHFFFAOYSA-N 1 0 467.389 2.160 50 0 JEAARO Cc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH2+]CC2)c(C(=O)NC[C@H]2CCCO2)c1 ZINC000033121188 525335913 /nfs/dbraw/zinc/33/59/13/525335913.db2.gz PUURGJWULMLIIS-LJQANCHMSA-N 1 0 458.584 2.114 50 0 JEAARO Cc1c(N2CCC(C(=O)NCC[NH+]3CCCCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258785 525823848 /nfs/dbraw/zinc/82/38/48/525823848.db2.gz JUCKPQZYFGIHLP-UHFFFAOYSA-N 1 0 467.614 2.053 50 0 JEAARO Cc1c2cnn(CC(=O)NCCCN3CC[NH+](C)CC3)c(=O)c2c(C)n1Cc1ccccc1Cl ZINC000020417772 525994369 /nfs/dbraw/zinc/99/43/69/525994369.db2.gz WKFQYABXOQKQCD-UHFFFAOYSA-N 1 0 485.032 2.270 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O ZINC000035537354 526248757 /nfs/dbraw/zinc/24/87/57/526248757.db2.gz MGEBFOWJGPLJGQ-INIZCTEOSA-N 1 0 480.407 2.116 50 0 JEAARO O=C(c1cccs1)N(CCS(=O)(=O)N1CCNCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000046140975 526834850 /nfs/dbraw/zinc/83/48/50/526834850.db2.gz FPTPUKWFZDXBPH-UHFFFAOYSA-N 1 0 476.668 2.090 50 0 JEAARO O=C(c1cccs1)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926323 526837626 /nfs/dbraw/zinc/83/76/26/526837626.db2.gz UPBCKMDJEFFMMK-UHFFFAOYSA-N 1 0 478.622 2.112 50 0 JEAARO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]Cc3cnn(-c4ccccc4)n3)CC2)cc1 ZINC000012243603 527021159 /nfs/dbraw/zinc/02/11/59/527021159.db2.gz RHDXECVOJDDYMY-VWLOTQADSA-N 1 0 487.608 2.424 50 0 JEAARO O=C1Nc2ccc(F)cc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12 ZINC000015972557 527089730 /nfs/dbraw/zinc/08/97/30/527089730.db2.gz VQDDDVAUCSOBHN-SARUBHRKSA-N 1 0 488.519 2.449 50 0 JEAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O ZINC000020518821 527120007 /nfs/dbraw/zinc/12/00/07/527120007.db2.gz FKWNQOGVFIRNIX-UHFFFAOYSA-N 1 0 493.011 2.453 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033263181 527204894 /nfs/dbraw/zinc/20/48/94/527204894.db2.gz PNVDJMRMVCDKAT-INIZCTEOSA-N 1 0 488.589 2.384 50 0 JEAARO O=C(Cc1cccs1)N(CCS(=O)(=O)N1CCNCC1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000046140976 527300078 /nfs/dbraw/zinc/30/00/78/527300078.db2.gz LLWWAABBADBDKI-UHFFFAOYSA-N 1 0 490.695 2.019 50 0 JEAARO O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCC[NH+]3CCCCC3)C2)s1 ZINC000033263421 527400716 /nfs/dbraw/zinc/40/07/16/527400716.db2.gz BRZQOSMQBBMLBU-KRWDZBQOSA-N 1 0 470.599 2.245 50 0 JEAARO CCOc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000008764654 554665067 /nfs/dbraw/zinc/66/50/67/554665067.db2.gz PPUKJROORCZUNU-NRFANRHFSA-N 1 0 485.654 2.252 50 0 biogenic JEAARO C[C@H]1CCCCN1S(=O)(=O)c1ccc2[nH]c(=O)cc(C(=O)NCCC[NH+]3CCCC3)c2c1 ZINC000008812083 554693395 /nfs/dbraw/zinc/69/33/95/554693395.db2.gz UKKRNLJMTJZJET-KRWDZBQOSA-N 1 0 460.600 2.307 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000008812733 554694405 /nfs/dbraw/zinc/69/44/05/554694405.db2.gz QEQRRRJFZMOOBM-HDICACEKSA-N 1 0 494.683 2.289 50 0 JEAARO CSCC[C@H](NC(=O)COc1ccc(Cl)cc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000009410474 555176875 /nfs/dbraw/zinc/17/68/75/555176875.db2.gz RSDOFOHFAPDPOI-IBGZPJMESA-N 1 0 492.045 2.343 50 0 JEAARO COc1ccc(C(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009499782 555284478 /nfs/dbraw/zinc/28/44/78/555284478.db2.gz SKZXBUIRWWEUNA-NRFANRHFSA-N 1 0 473.595 2.283 50 0 JEAARO O=C(NCCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677492 555401790 /nfs/dbraw/zinc/40/17/90/555401790.db2.gz OSZKSJJQNZKLMN-UHFFFAOYSA-N 1 0 465.645 2.474 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677497 555401842 /nfs/dbraw/zinc/40/18/42/555401842.db2.gz LEUJVTBLCURUMG-UHFFFAOYSA-N 1 0 451.618 2.084 50 0 JEAARO Cc1ccc(Cn2c(N3CC[NH+](Cc4ccc(C)cc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009714254 555442647 /nfs/dbraw/zinc/44/26/47/555442647.db2.gz DGISLATTXRSNIR-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cc1ccc(Cn2c(N3CC[NH+](CCc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009714266 555442710 /nfs/dbraw/zinc/44/27/10/555442710.db2.gz UUCIAMSRDHSHOR-UHFFFAOYSA-N 1 0 458.566 2.145 50 0 JEAARO CCCC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714473 555443483 /nfs/dbraw/zinc/44/34/83/555443483.db2.gz KBBVPVJFSISWJN-UHFFFAOYSA-N 1 0 475.391 2.156 50 0 JEAARO CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000013541037 555489360 /nfs/dbraw/zinc/48/93/60/555489360.db2.gz SISNMOGMCWYMIA-XVIHEJCXSA-N 1 0 480.952 2.401 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCC([NH+]4CCOCC4)CC3)CC(=O)N(C3CCCC3)C2=O)c1 ZINC000019837660 555507722 /nfs/dbraw/zinc/50/77/22/555507722.db2.gz MVVPCJXMFDEGJD-MHZLTWQESA-N 1 0 483.609 2.348 50 0 JEAARO O=C(c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCC3)CC2)cc1)N1CCC[C@H](O)C1 ZINC000019841952 555509133 /nfs/dbraw/zinc/50/91/33/555509133.db2.gz DNZUMDDZOYYSAI-VWLOTQADSA-N 1 0 470.658 2.487 50 0 JEAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)C1 ZINC000009856475 555557265 /nfs/dbraw/zinc/55/72/65/555557265.db2.gz YLHPLSFLAGDBCL-HDICACEKSA-N 1 0 492.642 2.016 50 0 JEAARO Cc1c(C)n2c3c(nc2n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1)n(C)c(=O)n(C)c3=O ZINC000010049467 555607424 /nfs/dbraw/zinc/60/74/24/555607424.db2.gz LFDINLYTMDWVGD-UHFFFAOYSA-N 1 0 484.004 2.169 50 0 JEAARO Cc1c(C)n2c3c(nc2n1CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1)n(C)c(=O)n(C)c3=O ZINC000010233885 555658918 /nfs/dbraw/zinc/65/89/18/555658918.db2.gz QNKXORXQXTYGAE-UHFFFAOYSA-N 1 0 484.004 2.087 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)N(C2CCCC2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000014086797 555684482 /nfs/dbraw/zinc/68/44/82/555684482.db2.gz BIBHGUKCQDCFEJ-RXVVDRJESA-N 1 0 499.699 2.326 50 0 JEAARO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000014202064 555733589 /nfs/dbraw/zinc/73/35/89/555733589.db2.gz RJGQLDAYBYWYNX-INIZCTEOSA-N 1 0 457.021 2.410 50 0 JEAARO NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+]([C@@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 ZINC000014252880 555755040 /nfs/dbraw/zinc/75/50/40/555755040.db2.gz FJNBWWMVXJBZEA-OAQYLSRUSA-N 1 0 456.568 2.004 50 0 JEAARO COc1ccccc1N1CC[NH+](CC2(Cc3ccccc3)C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000020329851 555775409 /nfs/dbraw/zinc/77/54/09/555775409.db2.gz NZCKZCZVTYWQHU-UHFFFAOYSA-N 1 0 450.539 2.097 50 0 JEAARO CC1(C)CC(NC(=O)CCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC(C)(C)[NH2+]1 ZINC000011423637 555779419 /nfs/dbraw/zinc/77/94/19/555779419.db2.gz NZBCLDWNGCPXEO-UHFFFAOYSA-N 1 0 499.077 2.379 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N(C)CC(=O)N3CC[NH+](C4CCCCC4)CC3)cc2C[C@H]1C ZINC000020529179 555794095 /nfs/dbraw/zinc/79/40/95/555794095.db2.gz WAMSXMPSMYNLEH-GOSISDBHSA-N 1 0 476.643 2.082 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020565821 555820135 /nfs/dbraw/zinc/82/01/35/555820135.db2.gz OFYXTSIHTCXXLE-CMCWBKRRSA-N 1 0 453.926 2.340 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020567024 555821118 /nfs/dbraw/zinc/82/11/18/555821118.db2.gz DVKQFYMCZUTXCZ-CMCWBKRRSA-N 1 0 469.925 2.045 50 0 JEAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1ccc(CO)o1)CC2 ZINC000014534195 555822916 /nfs/dbraw/zinc/82/29/16/555822916.db2.gz IFICYUQFUUJSJR-UHFFFAOYSA-N 1 0 453.539 2.185 50 0 JEAARO O=C(Nc1ccc(F)cc1)[C@@H]1C[C@H](C(=O)NCCN2CCOCC2)C[N@H+](CCc2ccccc2)C1 ZINC000014536629 555825756 /nfs/dbraw/zinc/82/57/56/555825756.db2.gz QGLYPZLQSIVTKX-XZOQPEGZSA-N 1 0 482.600 2.393 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)c1ccc(C(C)=O)s1)CC2 ZINC000014539394 555829369 /nfs/dbraw/zinc/82/93/69/555829369.db2.gz OALUUQINNWYYMX-QGZVFWFLSA-N 1 0 487.626 2.206 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CN2c3c(C)nn(-c4ccccc4)c3SCC2=O)CC1 ZINC000020603447 555844030 /nfs/dbraw/zinc/84/40/30/555844030.db2.gz AIRSFQIZYMPTLG-UHFFFAOYSA-N 1 0 470.643 2.153 50 0 JEAARO C[C@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CCNC(=O)c3ccoc3)n2CC1 ZINC000014999476 555844045 /nfs/dbraw/zinc/84/40/45/555844045.db2.gz FHBKWZWYFUAPHQ-QGZVFWFLSA-N 1 0 451.527 2.309 50 0 JEAARO O=C(Cn1c(=O)c2cccnc2[nH]c1=S)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000020618267 555845759 /nfs/dbraw/zinc/84/57/59/555845759.db2.gz UBUYSODLKCVMAZ-UHFFFAOYSA-N 1 0 473.002 2.062 50 0 JEAARO CN(C[C@H](O)c1ccccc1)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011872119 555847527 /nfs/dbraw/zinc/84/75/27/555847527.db2.gz XDQASTSPSADWIX-SQJMNOBHSA-N 1 0 471.985 2.480 50 0 JEAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)CCC(=O)c1ccccc1)CC2 ZINC000011882302 555850955 /nfs/dbraw/zinc/85/09/55/555850955.db2.gz JDVFQNIUIMIMFW-FQEVSTJZSA-N 1 0 468.602 2.091 50 0 JEAARO OCCN1CC[NH+](C[C@@H](O)Cn2c3ccccc3c3cc(I)ccc32)CC1 ZINC000022038689 555865648 /nfs/dbraw/zinc/86/56/48/555865648.db2.gz FREIDLYVRJJKDN-QGZVFWFLSA-N 1 0 479.362 2.370 50 0 JEAARO C[C@@H]1C[C@@H](CC(=O)N2CCC3(C[C@@H]3C(=O)N3CC[NH+](C4CCCCC4)CC3)CC2)NC(=S)N1 ZINC000015069199 555869176 /nfs/dbraw/zinc/86/91/76/555869176.db2.gz QOJOJNUNBHVHLU-SVFBPWRDSA-N 1 0 475.703 2.107 50 0 JEAARO COc1cc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccn(C)n4)O3)CC2)cc(OC)c1OC ZINC000012038504 555891725 /nfs/dbraw/zinc/89/17/25/555891725.db2.gz RTVUIKKGMMREQA-SFHVURJKSA-N 1 0 458.559 2.390 50 0 JEAARO COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012042177 555894786 /nfs/dbraw/zinc/89/47/86/555894786.db2.gz LTAIKBQOGMOARR-NRFANRHFSA-N 1 0 498.628 2.100 50 0 JEAARO Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000015582589 555916625 /nfs/dbraw/zinc/91/66/25/555916625.db2.gz KYQXQVUAEGSSAF-UHFFFAOYSA-N 1 0 457.596 2.410 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@H](C(=O)NC3CC[NH+](Cc4ccccc4)CC3)C2)CC1 ZINC000015680897 555949654 /nfs/dbraw/zinc/94/96/54/555949654.db2.gz LDYQYUGCKIBSBP-QFIPXVFZSA-N 1 0 462.660 2.456 50 0 JEAARO CC1CCN(S(=O)(=O)N2CCC[C@@H](C(=O)NCCC[N@@H+]3CCc4ccccc4C3)C2)CC1 ZINC000015680918 555949857 /nfs/dbraw/zinc/94/98/57/555949857.db2.gz XLWVDZNHLPRSAO-HSZRJFAPSA-N 1 0 462.660 2.240 50 0 JEAARO CN(c1ccc(OCC(=O)N2CCN(CC[NH+]3CCCC3)CC2)cc1)S(=O)(=O)c1cccs1 ZINC000022914119 555969495 /nfs/dbraw/zinc/96/94/95/555969495.db2.gz UEKKVQRDOXGRRG-UHFFFAOYSA-N 1 0 492.667 2.192 50 0 JEAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCN4CC[NH+](C)CC4)CC3)[nH]c2c1 ZINC000022938629 555992281 /nfs/dbraw/zinc/99/22/81/555992281.db2.gz MLYXWAVPHOEDQY-SFHVURJKSA-N 1 0 455.603 2.028 50 0 JEAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(OC)c(C)c2OC)CC3)o1 ZINC000023130151 556019211 /nfs/dbraw/zinc/01/92/11/556019211.db2.gz CUSQOPTVLDBZGI-UHFFFAOYSA-N 1 0 469.542 2.331 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)c3cccc(N4C(=O)C(C)(C)CS4(=O)=O)c3)cc2)CC1 ZINC000015858678 556025744 /nfs/dbraw/zinc/02/57/44/556025744.db2.gz VOASPGOMMZIPBX-UHFFFAOYSA-N 1 0 456.568 2.393 50 0 JEAARO O=C(c1cccc(S(=O)(=O)Nc2ccccc2F)c1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257882 556036713 /nfs/dbraw/zinc/03/67/13/556036713.db2.gz XARYTQNAHYPVPS-UHFFFAOYSA-N 1 0 460.575 2.480 50 0 JEAARO Cc1csc(SCC(=O)N2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)n1 ZINC000023340467 556047619 /nfs/dbraw/zinc/04/76/19/556047619.db2.gz QRJQOYBLLQLFHN-UHFFFAOYSA-N 1 0 462.641 2.075 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)[C@@H]1CCCN(c2nn3c(nc4c(c3=O)CCCC4)s2)C1 ZINC000015869727 556049054 /nfs/dbraw/zinc/04/90/54/556049054.db2.gz UOBVRDOOPNVAEG-QGZVFWFLSA-N 1 0 458.632 2.238 50 0 JEAARO O=C(CN1CCN(c2ccc(C(F)(F)F)cn2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023674616 556083014 /nfs/dbraw/zinc/08/30/14/556083014.db2.gz KDPGMMMUWCJFLH-UHFFFAOYSA-N 1 0 469.552 2.374 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015970075 556095947 /nfs/dbraw/zinc/09/59/47/556095947.db2.gz VKYRPVHFSWQZTP-PDFGSZSQSA-N 1 0 478.936 2.431 50 0 biogenic JEAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016012952 556111678 /nfs/dbraw/zinc/11/16/78/556111678.db2.gz OLWPECOOXQOAQE-SAQZZPNQSA-N 1 0 487.343 2.180 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000016024727 556115320 /nfs/dbraw/zinc/11/53/20/556115320.db2.gz CFVUVCXNQXAHBL-YGWSKSRPSA-N 1 0 481.524 2.462 50 0 JEAARO C[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016025272 556116360 /nfs/dbraw/zinc/11/63/60/556116360.db2.gz NDMTYJSLHZTMPI-LDVYWZEYSA-N 1 0 454.324 2.432 50 0 JEAARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(OC(C)=O)cc3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016042999 556122522 /nfs/dbraw/zinc/12/25/22/556122522.db2.gz YAINMRPRKATJFM-IMIIHFCZSA-N 1 0 459.502 2.458 50 0 biogenic JEAARO C[NH+](C)C1(CNC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CCCCC1 ZINC000024767686 556153182 /nfs/dbraw/zinc/15/31/82/556153182.db2.gz RWAXOTQOEAUWJY-UHFFFAOYSA-N 1 0 478.659 2.302 50 0 JEAARO Cc1nc2ccc(S(=O)(=O)N3CCN(c4nc(N5CCOCC5)cc(C)[nH+]4)CC3)cc2s1 ZINC000017012833 556203133 /nfs/dbraw/zinc/20/31/33/556203133.db2.gz ISSNUJCSIKUUSW-UHFFFAOYSA-N 1 0 474.612 2.051 50 0 JEAARO C[NH+]1CCN(c2ccc(NC(=O)CCNS(=O)(=O)c3ccccc3C(F)(F)F)cn2)CC1 ZINC000025325255 556208756 /nfs/dbraw/zinc/20/87/56/556208756.db2.gz QUHXGEAXVXYSHR-UHFFFAOYSA-N 1 0 471.505 2.159 50 0 JEAARO COc1ccc(NC(=O)C[NH2+]Cc2ccc(Cl)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000025397725 556213304 /nfs/dbraw/zinc/21/33/04/556213304.db2.gz YYRGRRCORRXUAX-UHFFFAOYSA-N 1 0 453.948 2.098 50 0 JEAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3cc(C(C)C)ccc3C)CC2)[nH+]1 ZINC000017121356 556219607 /nfs/dbraw/zinc/21/96/07/556219607.db2.gz VZVLXKUOXFNGLS-UHFFFAOYSA-N 1 0 472.659 2.480 50 0 JEAARO COCCCN(C(=O)C[N@@H+]1CCC[C@H]1c1cccs1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013032142 556230585 /nfs/dbraw/zinc/23/05/85/556230585.db2.gz MJXORZRKLCZFAX-IBGZPJMESA-N 1 0 497.621 2.435 50 0 JEAARO C[NH+](C)[C@H](CNC(=O)CNC(=O)CNC(=O)c1ccc(Cl)cc1Cl)c1cccs1 ZINC000025777614 556233528 /nfs/dbraw/zinc/23/35/28/556233528.db2.gz GYUJYFFNODBTEE-OAHLLOKOSA-N 1 0 457.383 2.320 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000018220115 556312926 /nfs/dbraw/zinc/31/29/26/556312926.db2.gz XUDCJMPXUNYWAN-QHCPKHFHSA-N 1 0 482.556 2.436 50 0 JEAARO COc1ccc([C@H](CNC(=O)CN2CCCN(S(C)(=O)=O)CC2)c2c[nH]c3ccccc32)cc1 ZINC000030703510 556370297 /nfs/dbraw/zinc/37/02/97/556370297.db2.gz SOUUQCAEUIGHPK-QFIPXVFZSA-N 1 0 484.622 2.392 50 0 JEAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(OCc4ccccc4)ccc32)CC1 ZINC000031814365 556407159 /nfs/dbraw/zinc/40/71/59/556407159.db2.gz MVASTYPHJYFOQM-SANMLTNESA-N 1 0 493.608 2.168 50 0 JEAARO COC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CC[N@H+]1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000032870789 556517835 /nfs/dbraw/zinc/51/78/35/556517835.db2.gz AVGWMXOEZKDHBW-LJQANCHMSA-N 1 0 468.510 2.365 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)O[C@H](C)C(=O)N2 ZINC000032959061 556575357 /nfs/dbraw/zinc/57/53/57/556575357.db2.gz NEMUAJUIMBUNCH-GOSISDBHSA-N 1 0 492.642 2.107 50 0 JEAARO CCCC[N@H+](CC)CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000008595115 562943723 /nfs/dbraw/zinc/94/37/23/562943723.db2.gz IBUIGCIDUUMZMI-UHFFFAOYSA-N 1 0 453.634 2.330 50 0 JEAARO O=C(CN1CCN(C(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCCC1 ZINC000008727519 569601100 /nfs/dbraw/zinc/60/11/00/569601100.db2.gz GXRCPDRFLYEIQO-IBGZPJMESA-N 1 0 455.628 2.242 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2cc(Cl)ccc2NC3=O)c1 ZINC000059489217 569605704 /nfs/dbraw/zinc/60/57/04/569605704.db2.gz QUHJTUQGXNKLPX-LZDDTZTRSA-N 1 0 472.929 2.387 50 0 biogenic JEAARO Cc1nnc2ccc(N3CCC(C(=O)NCCC[NH+]4CCN(c5ccc(F)cc5)CC4)CC3)nn12 ZINC000033009979 569616469 /nfs/dbraw/zinc/61/64/69/569616469.db2.gz YNJHBGPPJOZEIA-UHFFFAOYSA-N 1 0 480.592 2.117 50 0 JEAARO C[C@H](CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)[NH+]1CCCCCC1 ZINC000033170047 569621803 /nfs/dbraw/zinc/62/18/03/569621803.db2.gz LTGLKKUXFDBCBX-GOSISDBHSA-N 1 0 491.614 2.142 50 0 JEAARO CC[NH+](CC)C[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)co2)CC1 ZINC000034677113 569641807 /nfs/dbraw/zinc/64/18/07/569641807.db2.gz XXSYGASAOMYOEZ-HXUWFJFHSA-N 1 0 497.562 2.444 50 0 JEAARO CCc1ccccc1N1CCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)CC)CC3)n2)CC1 ZINC000034677795 569642149 /nfs/dbraw/zinc/64/21/49/569642149.db2.gz COOARQZBWDPRBQ-NRFANRHFSA-N 1 0 455.603 2.088 50 0 JEAARO O=C(c1coc(CN2CCN(C[C@H](O)c3ccccc3)CC2)n1)N1CC[NH+](C2CCCC2)CC1 ZINC000034677813 569642157 /nfs/dbraw/zinc/64/21/57/569642157.db2.gz RIELEMRWXDQMAO-DEOSSOPVSA-N 1 0 467.614 2.226 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000065061890 569655601 /nfs/dbraw/zinc/65/56/01/569655601.db2.gz TUKBMHRVUVBFRL-IBGZPJMESA-N 1 0 470.705 2.319 50 0 JEAARO C[C@H](C(=O)NCC[NH+](C)C)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000065062399 569655973 /nfs/dbraw/zinc/65/59/73/569655973.db2.gz UDLZRTAFMOELMA-LBPRGKRZSA-N 1 0 452.440 2.225 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1 ZINC000065113864 569665178 /nfs/dbraw/zinc/66/51/78/569665178.db2.gz IKMHQZVDDQKYHD-GOSISDBHSA-N 1 0 461.588 2.371 50 0 JEAARO O=C(Cn1ncc2c1ncnc2N1CCN(c2ccccn2)CC1)N1CCC([NH+]2CCCCC2)CC1 ZINC000065295754 569670360 /nfs/dbraw/zinc/67/03/60/569670360.db2.gz RPOHNUJLZDJVQG-UHFFFAOYSA-N 1 0 489.628 2.025 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[N@@H+]4CCc5ccccc5C4)ncn3n2)cc1 ZINC000035538425 569702246 /nfs/dbraw/zinc/70/22/46/569702246.db2.gz MNGNMCHEISGVOX-UHFFFAOYSA-N 1 0 472.549 2.131 50 0 JEAARO CC(=O)Nc1ccc(C)cc1S(=O)(=O)N1CCc2ccccc2[C@H]1CC(=O)NCC[NH+](C)C ZINC000035559738 569703940 /nfs/dbraw/zinc/70/39/40/569703940.db2.gz RQDFQAUQPBSZQD-JOCHJYFZSA-N 1 0 472.611 2.309 50 0 JEAARO Cn1cc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)N(S(C)(=O)=O)CCC3)[NH+](C)C)c2ccccc21 ZINC000077171701 569704930 /nfs/dbraw/zinc/70/49/30/569704930.db2.gz AJAAJVWLLUTNKE-HSZRJFAPSA-N 1 0 497.621 2.248 50 0 JEAARO Cc1onc2c1c(C)nn(CCC(=O)NCCC[NH+]1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000085602524 569711121 /nfs/dbraw/zinc/71/11/21/569711121.db2.gz DQDGIABARNAYNB-UHFFFAOYSA-N 1 0 472.977 2.373 50 0 JEAARO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+]2CCCCCC2)CC1 ZINC000085658624 569714816 /nfs/dbraw/zinc/71/48/16/569714816.db2.gz CRPIIPQTBQFVSD-UHFFFAOYSA-N 1 0 482.647 2.201 50 0 JEAARO O=c1cc(CSc2nnnn2-c2ccccc2)nc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000095908277 569729461 /nfs/dbraw/zinc/72/94/61/569729461.db2.gz OUTALHNIGJEXED-UHFFFAOYSA-N 1 0 460.567 2.360 50 0 JEAARO Cc1cccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccc(C)c2)CC3)c1 ZINC000035987150 569743341 /nfs/dbraw/zinc/74/33/41/569743341.db2.gz WXOKZWRWYZNEKF-XMMPIXPASA-N 1 0 492.620 2.455 50 0 JEAARO CCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(S(=O)(=O)c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000100196337 569755149 /nfs/dbraw/zinc/75/51/49/569755149.db2.gz PDJCWMSFQDBLBZ-JOCHJYFZSA-N 1 0 487.578 2.169 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000100778145 569769700 /nfs/dbraw/zinc/76/97/00/569769700.db2.gz KAMZZEXAJMOTQQ-JLFWUPFSSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cc(C)cc2C ZINC000100778147 569769735 /nfs/dbraw/zinc/76/97/35/569769735.db2.gz KAMZZEXAJMOTQQ-RJESQKRESA-N 1 0 472.545 2.394 50 0 biogenic JEAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)[C@H](NS(=O)(=O)c2ccc(Br)cc2)C(C)C)C1 ZINC000040043383 569814761 /nfs/dbraw/zinc/81/47/61/569814761.db2.gz WDIPWTFMZXWCTK-PKOBYXMFSA-N 1 0 490.464 2.225 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]3CCCCCC3)C1)O[C@@H](C)C(=O)N2 ZINC000106304218 569853994 /nfs/dbraw/zinc/85/39/94/569853994.db2.gz HTJIQMSHZMBSGQ-RBUKOAKNSA-N 1 0 492.642 2.107 50 0 JEAARO CC(C)CN(C[C@H]1CN(C[C@@H](O)COCc2ccco2)CCO1)C(=O)COc1ccccc1 ZINC000169678827 569869331 /nfs/dbraw/zinc/86/93/31/569869331.db2.gz LLFXRJVWMJXGTP-ZJSXRUAMSA-N 1 0 460.571 2.422 50 0 JEAARO COc1ccc2c(c1)N1CC[N@@H+](Cc3ccc(F)cc3)C[C@H]1[C@H](C(=O)NCCN1CCOCC1)C2 ZINC000230138084 570045743 /nfs/dbraw/zinc/04/57/43/570045743.db2.gz LSSUJETVJNYDPK-RSXGOPAZSA-N 1 0 482.600 2.146 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NCC[N@@H+]3CCCC[C@H]3C)CC2=O)cc1 ZINC000245225098 570054872 /nfs/dbraw/zinc/05/48/72/570054872.db2.gz MONODNKMOZLKNB-RTBURBONSA-N 1 0 464.632 2.061 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1 ZINC000245311914 570063610 /nfs/dbraw/zinc/06/36/10/570063610.db2.gz QQFRMODHHSIURK-LSTHTHJFSA-N 1 0 464.657 2.290 50 0 JEAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000245318922 570064114 /nfs/dbraw/zinc/06/41/14/570064114.db2.gz XMLXGBKNGMFWHC-ANAFOTAVSA-N 1 0 475.545 2.288 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000247838850 570069912 /nfs/dbraw/zinc/06/99/12/570069912.db2.gz KCYWLJXGKNZHBW-AVJFOWIRSA-N 1 0 458.518 2.168 50 0 JEAARO CCOC(=O)c1ccc(N2N=C(C)[C@]3(Cc4ccccc4N4CC[N@H+](CCO)C[C@H]43)C2=O)cc1 ZINC000248322467 570077568 /nfs/dbraw/zinc/07/75/68/570077568.db2.gz WKASDSXNYOGNGL-OZXSUGGESA-N 1 0 462.550 2.311 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CCN(Cc4cccs4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760586 570174476 /nfs/dbraw/zinc/17/44/76/570174476.db2.gz IGBJAZKTHSMCRA-AREMUKBSSA-N 1 0 498.649 2.050 50 0 JEAARO O=C(NC[C@@H](c1ccco1)[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000009173478 194580001 /nfs/dbraw/zinc/58/00/01/194580001.db2.gz MKHAUDRZFGKVRS-FQEVSTJZSA-N 1 0 489.594 2.405 50 0 JEAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3N3CC[NH+](C)CC3)cc2)C[C@@H](C)O1 ZINC000009223288 194609172 /nfs/dbraw/zinc/60/91/72/194609172.db2.gz QAJFODYHXYAEIV-RTBURBONSA-N 1 0 472.611 2.489 50 0 JEAARO CC(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714476 194910796 /nfs/dbraw/zinc/91/07/96/194910796.db2.gz HMPFSUYRSIAPJG-UHFFFAOYSA-N 1 0 475.391 2.012 50 0 JEAARO CC[NH+](CC)CCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 ZINC000009739377 194932929 /nfs/dbraw/zinc/93/29/29/194932929.db2.gz JIZSGYYATYZSRJ-UHFFFAOYSA-N 1 0 464.613 2.286 50 0 JEAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1 ZINC000009861547 195001752 /nfs/dbraw/zinc/00/17/52/195001752.db2.gz DDNCBZHYDCVCIV-OAQYLSRUSA-N 1 0 488.610 2.123 50 0 JEAARO C[NH+](C)C1(CNC(=O)CCn2c3ccc(S(=O)(=O)N4CCCC4)cc3oc2=O)CCCCC1 ZINC000012602902 195048063 /nfs/dbraw/zinc/04/80/63/195048063.db2.gz ZLNFBCNNFMCCHN-UHFFFAOYSA-N 1 0 478.615 2.150 50 0 JEAARO COc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)[NH+]2CCCC2)cc1 ZINC000012684983 195085614 /nfs/dbraw/zinc/08/56/14/195085614.db2.gz XOILFLJWDQCMDP-QHCPKHFHSA-N 1 0 473.595 2.283 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000012900585 195177378 /nfs/dbraw/zinc/17/73/78/195177378.db2.gz KCYWLJXGKNZHBW-IMIIHFCZSA-N 1 0 458.518 2.168 50 0 biogenic JEAARO COc1ccc(CN2C[C@H](C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)CC2=O)cc1 ZINC000020724466 195206829 /nfs/dbraw/zinc/20/68/29/195206829.db2.gz QSNIFEDDCQWMSR-XMMPIXPASA-N 1 0 464.610 2.368 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc32)CC1 ZINC000020804961 195228444 /nfs/dbraw/zinc/22/84/44/195228444.db2.gz NYSLQDLVBWYPDK-UHFFFAOYSA-N 1 0 479.581 2.160 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1ccc(C)c2C ZINC000020757468 195216513 /nfs/dbraw/zinc/21/65/13/195216513.db2.gz GAMXDHAMYUEFIM-JLFWUPFSSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO COC(=O)c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)cc1 ZINC000020907097 195245521 /nfs/dbraw/zinc/24/55/21/195245521.db2.gz BCCADOPURWPHIY-UHFFFAOYSA-N 1 0 451.502 2.235 50 0 JEAARO Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020944049 195256421 /nfs/dbraw/zinc/25/64/21/195256421.db2.gz OMYZLDFQKJFPBC-UHFFFAOYSA-N 1 0 452.603 2.033 50 0 JEAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCCCC1)N(C)C2=O ZINC000021530846 195309125 /nfs/dbraw/zinc/30/91/25/195309125.db2.gz HLAQTLSMFXEXCP-DEOSSOPVSA-N 1 0 460.623 2.028 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCCC[NH+](CC)CC)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531023 195309476 /nfs/dbraw/zinc/30/94/76/195309476.db2.gz IMQQTMBELIENEP-XMMPIXPASA-N 1 0 460.623 2.028 50 0 JEAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927350 195334914 /nfs/dbraw/zinc/33/49/14/195334914.db2.gz BPSMDXYJGLSREO-HXUWFJFHSA-N 1 0 489.690 2.090 50 0 JEAARO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCC[N@@H+]3CCCC[C@H]3C)CC2)cc1 ZINC000058440369 195379680 /nfs/dbraw/zinc/37/96/80/195379680.db2.gz XCEVZYZSJHIDOT-LJQANCHMSA-N 1 0 480.631 2.144 50 0 JEAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)NC[C@@H]3CC[N@@H+](C(C)C)C3)c12 ZINC000058087299 195364369 /nfs/dbraw/zinc/36/43/69/195364369.db2.gz DWIIQIIIUCOEFY-FUHWJXTLSA-N 1 0 459.616 2.437 50 0 JEAARO CCOC(=O)CCN(C[C@H]1CCC[N@@H+]1CC)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000058157271 195367396 /nfs/dbraw/zinc/36/73/96/195367396.db2.gz XROFNWYYUJOBFW-HXUWFJFHSA-N 1 0 451.589 2.106 50 0 JEAARO C[NH+]1CCC(CCNC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)CC1 ZINC000058171400 195370825 /nfs/dbraw/zinc/37/08/25/195370825.db2.gz UMBCVZILNMBJIR-UHFFFAOYSA-N 1 0 464.415 2.476 50 0 JEAARO NC(=O)c1nn(CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)c2ccccc21 ZINC000096438008 130079998 /nfs/dbraw/zinc/07/99/98/130079998.db2.gz IYLVSLGEVBHWHW-UHFFFAOYSA-N 1 0 496.571 2.456 50 0 JEAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)/C(F)=C/c1ccccc1)CC2 ZINC000012329095 519383159 /nfs/dbraw/zinc/38/31/59/519383159.db2.gz AWQBTNUVMIIDMF-YKRMCXMESA-N 1 0 456.566 2.438 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC(C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034309 519731772 /nfs/dbraw/zinc/73/17/72/519731772.db2.gz XGRUZPLBZLIWJN-UHFFFAOYSA-N 1 0 473.599 2.241 50 0 JEAARO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2O ZINC000012296192 519758085 /nfs/dbraw/zinc/75/80/85/519758085.db2.gz GZVMKFUJYSPWJA-MQJYHWIPSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO CCC[NH+]1CCN(C(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1 ZINC000033068521 519856172 /nfs/dbraw/zinc/85/61/72/519856172.db2.gz BEYDUSNCJQPALF-UHFFFAOYSA-N 1 0 454.958 2.419 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1 ZINC000033263183 519856352 /nfs/dbraw/zinc/85/63/52/519856352.db2.gz DLEDGYICBLJSJJ-INIZCTEOSA-N 1 0 488.589 2.336 50 0 JEAARO CCN(CC)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033033271 520552132 /nfs/dbraw/zinc/55/21/32/520552132.db2.gz MOELXCPOVFXWOQ-UHFFFAOYSA-N 1 0 476.599 2.396 50 0 JEAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1 ZINC000033262740 520615768 /nfs/dbraw/zinc/61/57/68/520615768.db2.gz MZJIHJNJABHXSD-GOSISDBHSA-N 1 0 464.636 2.261 50 0 JEAARO CCC[NH+](CCC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000009833580 521647075 /nfs/dbraw/zinc/64/70/75/521647075.db2.gz KCVIWWNUVCCJMF-UHFFFAOYSA-N 1 0 479.581 2.362 50 0 JEAARO CC[NH+]1CCN(Cc2ccc(NC(=O)C3CCN(c4nn5c(nc(C)cc5=O)s4)CC3)cc2)CC1 ZINC000020416609 521687868 /nfs/dbraw/zinc/68/78/68/521687868.db2.gz ATXNMOXXDGERIL-UHFFFAOYSA-N 1 0 495.653 2.452 50 0 JEAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCCCCCC(=O)N1CCOCCOc2ccccc2OCCOCC1 ZINC000004577562 521947417 /nfs/dbraw/zinc/94/74/17/521947417.db2.gz WZNJYMWLHLXODV-OFVILXPXSA-N 1 0 493.645 2.370 50 0 JEAARO CCn1c(N2CCC[C@@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455348 523209880 /nfs/dbraw/zinc/20/98/80/523209880.db2.gz ZZDBQGVOAZUBFE-XMMPIXPASA-N 1 0 495.668 2.244 50 0 JEAARO CCn1c2c(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)cnn2c(=O)c2c1CC[NH2+]C2 ZINC000064966232 523252402 /nfs/dbraw/zinc/25/24/02/523252402.db2.gz SATSNQYPIFGCGZ-UHFFFAOYSA-N 1 0 454.962 2.086 50 0 JEAARO CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O ZINC000033068490 523280174 /nfs/dbraw/zinc/28/01/74/523280174.db2.gz KHKCLGRZBCTIEK-UHFFFAOYSA-N 1 0 484.000 2.165 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccccc3F)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014952016 523318047 /nfs/dbraw/zinc/31/80/47/523318047.db2.gz CUXTUGRBIQZKQM-OAQYLSRUSA-N 1 0 468.573 2.373 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033034113 523925196 /nfs/dbraw/zinc/92/51/96/523925196.db2.gz NLLYJGCWLIHEPD-UHFFFAOYSA-N 1 0 460.600 2.198 50 0 JEAARO Cn1c(=O)c2c3nnc(SCCC[NH+](C)C)n3c(-c3ccccc3Cl)nc2n(C)c1=O ZINC000012407559 524058346 /nfs/dbraw/zinc/05/83/46/524058346.db2.gz OECIDXIPSVWGFV-UHFFFAOYSA-N 1 0 459.963 2.039 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)C1 ZINC000020510220 524087482 /nfs/dbraw/zinc/08/74/82/524087482.db2.gz CNFPZPOINDCPMH-AWEZNQCLSA-N 1 0 457.980 2.073 50 0 JEAARO C[C@H]1CCC[N@H+](CCCNC(=O)C2CCN(c3nn4c(nc5c(c4=O)CCCC5)s3)CC2)C1 ZINC000021664218 524088593 /nfs/dbraw/zinc/08/85/93/524088593.db2.gz DOLPKILLNVUBTD-KRWDZBQOSA-N 1 0 472.659 2.484 50 0 JEAARO Cc1cccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3ccc(C(F)(F)F)cc3)c2=O)c1 ZINC000036086900 524146392 /nfs/dbraw/zinc/14/63/92/524146392.db2.gz ZSSLPHQIQQOYGY-UHFFFAOYSA-N 1 0 475.471 2.061 50 0 JEAARO COc1ccc(Cl)cc1S(=O)(=O)N(CCCc1ccccc1)CC(=O)N1CC[NH2+]CC1 ZINC000045974656 524247270 /nfs/dbraw/zinc/24/72/70/524247270.db2.gz PRXZSVPZLXVVDU-UHFFFAOYSA-N 1 0 466.003 2.404 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)c1 ZINC000045944596 524872170 /nfs/dbraw/zinc/87/21/70/524872170.db2.gz JLYNBKHTNFAMRQ-IBGZPJMESA-N 1 0 475.611 2.320 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)C[C@@H](C)c2ccccc2)c1 ZINC000045944600 524873513 /nfs/dbraw/zinc/87/35/13/524873513.db2.gz JLYNBKHTNFAMRQ-LJQANCHMSA-N 1 0 475.611 2.320 50 0 JEAARO C[C@@H](Cc1ccc2c(c1)OCO2)C[N@H+]1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1 ZINC000014994758 524899613 /nfs/dbraw/zinc/89/96/13/524899613.db2.gz OGYWWMUTZWQDIC-FQEVSTJZSA-N 1 0 491.592 2.481 50 0 JEAARO Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257885 525563943 /nfs/dbraw/zinc/56/39/43/525563943.db2.gz SDPBRGRQUNJBDN-UHFFFAOYSA-N 1 0 462.660 2.460 50 0 JEAARO COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@@](C)(C(=O)NC2CCCC2)N(CC[NH+](C)C)C1=O ZINC000021865956 525602937 /nfs/dbraw/zinc/60/29/37/525602937.db2.gz YLSNAGYUWXNGBO-VWLOTQADSA-N 1 0 469.586 2.443 50 0 JEAARO Cc1cc2c(cc3n2C[C@@](C)(C(=O)NC2CCCCC2)N(CCN2CC[NH+](C)CC2)C3=O)o1 ZINC000033331905 525616887 /nfs/dbraw/zinc/61/68/87/525616887.db2.gz AZDYEFIYEAOQBF-VWLOTQADSA-N 1 0 455.603 2.454 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(C(F)(F)F)cc3)C2=O)CC1 ZINC000004177146 526848738 /nfs/dbraw/zinc/84/87/38/526848738.db2.gz LHRJMOPJYXLZPJ-QGZVFWFLSA-N 1 0 452.477 2.143 50 0 JEAARO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014972865 526963657 /nfs/dbraw/zinc/96/36/57/526963657.db2.gz CCVPDMADBBWCOE-HSZRJFAPSA-N 1 0 487.608 2.358 50 0 JEAARO O=C1C[C@H](N2CCC([NH+]3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000009906800 527027557 /nfs/dbraw/zinc/02/75/57/527027557.db2.gz HTJGHVARIQKJNF-QFIPXVFZSA-N 1 0 480.540 2.473 50 0 JEAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033263209 527205487 /nfs/dbraw/zinc/20/54/87/527205487.db2.gz JKRVSBIJIOKXMN-INIZCTEOSA-N 1 0 488.589 2.384 50 0 JEAARO OCC[NH+](CCO)C[C@@H](O)COc1c(Br)cc(Br)cc1Br ZINC000002700712 554293976 /nfs/dbraw/zinc/29/39/76/554293976.db2.gz ZMTLDPBCFYDTSW-SNVBAGLBSA-N 1 0 492.002 2.000 50 0 JEAARO Cc1cccc(C[NH+]2CCN(c3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3ccccc3)CC2)c1 ZINC000008775370 554673833 /nfs/dbraw/zinc/67/38/33/554673833.db2.gz JOKUUECIWCOKND-UHFFFAOYSA-N 1 0 458.566 2.113 50 0 JEAARO CC(=O)O[C@H]1C[C@H](O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCCCCC3)[C@H]1[C@@H]2OC(C)=O ZINC000008789172 554681366 /nfs/dbraw/zinc/68/13/66/554681366.db2.gz NBSGWPHGOSGHFG-MQJYHWIPSA-N 1 0 465.587 2.311 50 0 biogenic JEAARO Cn1c2ccccc2c2cnn(CC(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)c(=O)c21 ZINC000008932981 554826571 /nfs/dbraw/zinc/82/65/71/554826571.db2.gz NOADMIUXIRSBQK-UHFFFAOYSA-N 1 0 464.614 2.345 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000009191966 554964535 /nfs/dbraw/zinc/96/45/35/554964535.db2.gz JPCHLXJYDXZARK-YADHBBJMSA-N 1 0 466.538 2.232 50 0 JEAARO COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC2)C(C)C)cc1 ZINC000009329740 555100545 /nfs/dbraw/zinc/10/05/45/555100545.db2.gz RCAVVTTVAJETSK-VXKWHMMOSA-N 1 0 460.619 2.064 50 0 biogenic JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc2C[C@@H]1C ZINC000009397157 555160094 /nfs/dbraw/zinc/16/00/94/555160094.db2.gz HSMATGJGNVTBJR-IBGZPJMESA-N 1 0 490.670 2.377 50 0 JEAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009421078 555187116 /nfs/dbraw/zinc/18/71/16/555187116.db2.gz SRQSECAHCKDKTK-UHFFFAOYSA-N 1 0 469.977 2.159 50 0 JEAARO O=C(Cn1cc(C(=O)C(=O)NCCC[NH+]2CCCCCC2)c2ccccc21)N1CCOCC1 ZINC000009519418 555316260 /nfs/dbraw/zinc/31/62/60/555316260.db2.gz MFLFMYIQADDBFC-UHFFFAOYSA-N 1 0 454.571 2.065 50 0 JEAARO COc1ccc(CCN2C[C@@H](C(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)CC2=O)cc1OC ZINC000009647051 555360699 /nfs/dbraw/zinc/36/06/99/555360699.db2.gz ZPELNMUREIFZIB-FQEVSTJZSA-N 1 0 466.582 2.485 50 0 JEAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)[NH+](C)C)cc1 ZINC000009713904 555441703 /nfs/dbraw/zinc/44/17/03/555441703.db2.gz VFBPGRWUKHVDOV-IFMALSPDSA-N 1 0 461.584 2.185 50 0 JEAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1ncn2nc(-c3ccc(OC)cc3)cc2c1=O ZINC000009727388 555461103 /nfs/dbraw/zinc/46/11/03/555461103.db2.gz UJHPJKLKMHJLJN-IBGZPJMESA-N 1 0 452.559 2.337 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCCCCC4)nc(C)n3n2)cc1 ZINC000009727980 555462297 /nfs/dbraw/zinc/46/22/97/555462297.db2.gz BHMRGBSVWYPMEZ-UHFFFAOYSA-N 1 0 452.559 2.257 50 0 JEAARO C[C@@H]([NH2+]Cc1ccccc1CN1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009729502 555464383 /nfs/dbraw/zinc/46/43/83/555464383.db2.gz BNKRRSVNWGDDFJ-HXUWFJFHSA-N 1 0 486.638 2.420 50 0 JEAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccccc1OC ZINC000013552506 555492672 /nfs/dbraw/zinc/49/26/72/555492672.db2.gz MWJMXDNFEKYKCZ-VXKWHMMOSA-N 1 0 450.539 2.219 50 0 JEAARO COc1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000013571272 555509615 /nfs/dbraw/zinc/50/96/15/555509615.db2.gz HFIOSJKQGPHQMK-HSZRJFAPSA-N 1 0 473.577 2.423 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2cccc(Cl)c2NC3=O)c1 ZINC000013592225 555526860 /nfs/dbraw/zinc/52/68/60/555526860.db2.gz KHEDQPSCRMUUPP-CXTQHWIGSA-N 1 0 472.929 2.387 50 0 JEAARO CCOC(=O)[C@@H]1C([O-])=NC(N2CC[NH+](Cc3ccccc3)CC2)=[NH+][C@H]1c1ccc(OC)cc1OC ZINC000020028215 555603369 /nfs/dbraw/zinc/60/33/69/555603369.db2.gz JTGNZFJBQWSUGK-GOTSBHOMSA-N 1 0 480.565 2.228 50 0 JEAARO CC(=O)c1ccc(N2CCN(C(=O)C[NH+]3CCC(C(=O)N4CCCCC4)CC3)CC2)c(F)c1 ZINC000010054111 555607403 /nfs/dbraw/zinc/60/74/03/555607403.db2.gz JZZPYIGRYGPQIY-UHFFFAOYSA-N 1 0 458.578 2.401 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc(Br)cc4)CC3)nn2)CC1 ZINC000010166284 555639120 /nfs/dbraw/zinc/63/91/20/555639120.db2.gz AXQNJMWLLYOAES-UHFFFAOYSA-N 1 0 459.392 2.343 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)c1 ZINC000014083679 555682708 /nfs/dbraw/zinc/68/27/08/555682708.db2.gz UOMBYWAZWXJUCX-UHFFFAOYSA-N 1 0 486.638 2.299 50 0 JEAARO C[N@H+](CCN1CCOCC1)C1CCN(C(=O)CNC(=O)/C=C/c2cccc(C(F)(F)F)c2)CC1 ZINC000020241423 555736942 /nfs/dbraw/zinc/73/69/42/555736942.db2.gz BTXYFWVJKQOHME-AATRIKPKSA-N 1 0 482.547 2.090 50 0 JEAARO CSCC[C@@H](NS(=O)(=O)c1cc(C)ccc1C)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000014520805 555816335 /nfs/dbraw/zinc/81/63/35/555816335.db2.gz FIACATQZXJAYGD-HXUWFJFHSA-N 1 0 491.683 2.489 50 0 JEAARO COCCN1C(=O)N(C2Cc3ccccc3C2)C(=O)C12CC[NH+](Cc1cnn(C)c1C)CC2 ZINC000014530392 555817001 /nfs/dbraw/zinc/81/70/01/555817001.db2.gz HDROUAWWUZYGKK-UHFFFAOYSA-N 1 0 451.571 2.141 50 0 JEAARO C[N@H+](Cc1[nH]nc2c1CCCC2)C1CCN(c2ccc(C(=O)NCCN3CCOCC3)cc2)CC1 ZINC000011785081 555817054 /nfs/dbraw/zinc/81/70/54/555817054.db2.gz FPAOAJUZPIEDPZ-UHFFFAOYSA-N 1 0 480.657 2.451 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)C2CCN(c3nnc(C)c4c(C)n(-c5ccccc5)nc43)CC2)CC1 ZINC000020564188 555817077 /nfs/dbraw/zinc/81/70/77/555817077.db2.gz KFKWUQRSVOISTA-UHFFFAOYSA-N 1 0 490.656 2.402 50 0 JEAARO COc1cccc([C@]2(CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000011812882 555828409 /nfs/dbraw/zinc/82/84/09/555828409.db2.gz QKIOZKIQPVBRGU-MHZLTWQESA-N 1 0 497.592 2.319 50 0 JEAARO COc1ccc(-c2cc(C)no2)cc1S(=O)(=O)N1CCC([N@H+](C)CCN2CCOCC2)CC1 ZINC000020581321 555834807 /nfs/dbraw/zinc/83/48/07/555834807.db2.gz HFFGFQHUYIZDHZ-UHFFFAOYSA-N 1 0 478.615 2.076 50 0 JEAARO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1cccc3cccnc31)CC2 ZINC000020598241 555840271 /nfs/dbraw/zinc/84/02/71/555840271.db2.gz LHPXOIFWEYMKJB-UHFFFAOYSA-N 1 0 490.560 2.243 50 0 JEAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)CCC(=O)c1ccccc1)CC2 ZINC000011882301 555851061 /nfs/dbraw/zinc/85/10/61/555851061.db2.gz JDVFQNIUIMIMFW-HXUWFJFHSA-N 1 0 468.602 2.091 50 0 JEAARO Cc1ccc([C@H](CNS(=O)(=O)c2ccc(N3C(=O)CCS3(=O)=O)cc2)[NH+]2CCCC2)cc1 ZINC000011903932 555852014 /nfs/dbraw/zinc/85/20/14/555852014.db2.gz MGBAXTVISCTYPL-NRFANRHFSA-N 1 0 477.608 2.177 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NCc2ccccc2C[NH+](CC)CC)c1 ZINC000021960812 555857853 /nfs/dbraw/zinc/85/78/53/555857853.db2.gz RVLOTLNQXKAFFJ-UHFFFAOYSA-N 1 0 462.616 2.037 50 0 JEAARO OCCN1CC[NH+](C[C@H](O)Cn2c3ccccc3c3cc(I)ccc32)CC1 ZINC000022038693 555865555 /nfs/dbraw/zinc/86/55/55/555865555.db2.gz FREIDLYVRJJKDN-KRWDZBQOSA-N 1 0 479.362 2.370 50 0 JEAARO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000011997753 555879725 /nfs/dbraw/zinc/87/97/25/555879725.db2.gz LPPQJOUPSASDBU-HXUWFJFHSA-N 1 0 477.608 2.177 50 0 JEAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N(CC2CC2)C[C@@H]2CCCO2)(c2ccccc2F)C1=O ZINC000012035739 555888775 /nfs/dbraw/zinc/88/87/75/555888775.db2.gz WEZBPEALEJRGPT-DFBJGRDBSA-N 1 0 459.562 2.192 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O ZINC000015319391 555897213 /nfs/dbraw/zinc/89/72/13/555897213.db2.gz WLSNEQRAVQHCFH-SMXKYELJSA-N 1 0 493.585 2.322 50 0 JEAARO C[NH+](C)C1(CNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CCCCC1 ZINC000015387601 555901857 /nfs/dbraw/zinc/90/18/57/555901857.db2.gz QMSHQXUHJNRUFJ-UHFFFAOYSA-N 1 0 465.616 2.239 50 0 JEAARO Cc1ncc2c(c1CNC(=O)c1ccc3c(c1)OCO3)CCN(C(=O)[C@@H]1CCCC[N@H+]1C)C2 ZINC000012080315 555903040 /nfs/dbraw/zinc/90/30/40/555903040.db2.gz XJWMYRKAOZODDA-NRFANRHFSA-N 1 0 450.539 2.418 50 0 JEAARO C[NH+](C)[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)c1cccs1 ZINC000015536729 555913845 /nfs/dbraw/zinc/91/38/45/555913845.db2.gz UNUKEIMBERTKMS-QGZVFWFLSA-N 1 0 458.005 2.455 50 0 JEAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+][C@@H]3CCS(=O)(=O)C3)CC2)cc1 ZINC000012152474 555926309 /nfs/dbraw/zinc/92/63/09/555926309.db2.gz XNFYMNSAHVHJHT-HSZRJFAPSA-N 1 0 485.650 2.342 50 0 JEAARO CN(Cc1nc2cc(F)ccc2[nH]1)C(=O)C[C@]1(c2ccccc2F)CC(=O)N(CC[NH+](C)C)C1=O ZINC000012158550 555929232 /nfs/dbraw/zinc/92/92/32/555929232.db2.gz PHMZRJAVICTIRZ-RUZDIDTESA-N 1 0 483.519 2.448 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000015723788 555958704 /nfs/dbraw/zinc/95/87/04/555958704.db2.gz SWGVDVKAUJJWSR-AREMUKBSSA-N 1 0 480.613 2.040 50 0 JEAARO C[C@@H]1CSc2ccc(S(=O)(=O)N3CCC([N@H+](C)CCCN4CCOCC4)CC3)cc2NC1=O ZINC000015731130 555973965 /nfs/dbraw/zinc/97/39/65/555973965.db2.gz AURMMCVLQRIRDO-GOSISDBHSA-N 1 0 496.699 2.174 50 0 JEAARO Cc1ccc(C[NH+]2CCC(CNC(=O)Cn3cnc(S(=O)(=O)N4CCCC4)c3)CC2)cc1 ZINC000015734696 555980377 /nfs/dbraw/zinc/98/03/77/555980377.db2.gz COMSIQSESNXDJA-UHFFFAOYSA-N 1 0 459.616 2.004 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)CCCN2C(=O)[C@@H](c3ccccc3)Oc3cccnc32)CC1 ZINC000022936446 555988907 /nfs/dbraw/zinc/98/89/07/555988907.db2.gz BPQWDBNIHNYCLB-HSZRJFAPSA-N 1 0 451.571 2.082 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCC[NH+]1CCCCCC1)N2C(C)=O ZINC000015776004 555995601 /nfs/dbraw/zinc/99/56/01/555995601.db2.gz VNGOTIDJGGSEIU-QHCPKHFHSA-N 1 0 478.659 2.377 50 0 JEAARO Cc1nn(CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000015777534 555997102 /nfs/dbraw/zinc/99/71/02/555997102.db2.gz GKBAKJZIMYWUTB-UHFFFAOYSA-N 1 0 473.643 2.455 50 0 JEAARO CC[NH+](CC)[C@H](CNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)Cc1ccccc1 ZINC000023172844 556026908 /nfs/dbraw/zinc/02/69/08/556026908.db2.gz BGFGKHMOKRQZON-QFIPXVFZSA-N 1 0 459.612 2.390 50 0 JEAARO CC(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](C)[NH2+][C@H](CN2CCOCC2)c2ccccc2)cc1 ZINC000023249006 556034774 /nfs/dbraw/zinc/03/47/74/556034774.db2.gz PYGVZOPSDPQXLA-WMZHIEFXSA-N 1 0 474.627 2.363 50 0 JEAARO CCOc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2cccc(OCC)c2)cc1 ZINC000015864315 556039371 /nfs/dbraw/zinc/03/93/71/556039371.db2.gz BSMUZQZCQCODNA-UHFFFAOYSA-N 1 0 461.584 2.107 50 0 JEAARO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CC3(N4CCOCC4)CCCC3)CC2)cc1 ZINC000023362064 556049342 /nfs/dbraw/zinc/04/93/42/556049342.db2.gz XRLMJANJNNIWJR-VWLOTQADSA-N 1 0 497.684 2.289 50 0 JEAARO COc1cc(C[C@@H]2CC(C[NH2+]C3(CN4CCOCC4)CCCC3)=NO2)c(OC)c2c1OCO2 ZINC000023375587 556050153 /nfs/dbraw/zinc/05/01/53/556050153.db2.gz RVZZNVWTXQANEG-LJQANCHMSA-N 1 0 461.559 2.355 50 0 JEAARO COCCN1C(=O)C[C@@](CC(=O)N2CCC([NH+]3CCSCC3)CC2)(c2ccccc2Cl)C1=O ZINC000012571944 556073967 /nfs/dbraw/zinc/07/39/67/556073967.db2.gz RVUPNKWSQDXFRE-DEOSSOPVSA-N 1 0 494.057 2.413 50 0 JEAARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015956827 556088834 /nfs/dbraw/zinc/08/88/34/556088834.db2.gz JOYCKYFTBWLRKL-GDNALLQQSA-N 1 0 459.502 2.451 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)[NH2+][C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000015970091 556096023 /nfs/dbraw/zinc/09/60/23/556096023.db2.gz KAMZZEXAJMOTQQ-HQKZVIGLSA-N 1 0 472.545 2.394 50 0 JEAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]31)C(=O)N2 ZINC000016009836 556108720 /nfs/dbraw/zinc/10/87/20/556108720.db2.gz CGJBTXKHANZNPI-XITLKHQFSA-N 1 0 487.343 2.492 50 0 JEAARO CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000016010249 556109862 /nfs/dbraw/zinc/10/98/62/556109862.db2.gz JBSPXJAOOCZBFC-WKVINZIJSA-N 1 0 494.935 2.042 50 0 JEAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016011468 556110596 /nfs/dbraw/zinc/11/05/96/556110596.db2.gz UCWNZINQGKHXGV-QYUDBREXSA-N 1 0 487.343 2.180 50 0 JEAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016011466 556110599 /nfs/dbraw/zinc/11/05/99/556110599.db2.gz UCWNZINQGKHXGV-NZQNYPKQSA-N 1 0 487.343 2.180 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@@]32c3ccccc3NC2=O)cc1OC ZINC000016021909 556114370 /nfs/dbraw/zinc/11/43/70/556114370.db2.gz PMUBMKVTKCAKNX-YGWSKSRPSA-N 1 0 463.534 2.323 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016022205 556114762 /nfs/dbraw/zinc/11/47/62/556114762.db2.gz OFYXTSIHTCXXLE-VKDGWMQASA-N 1 0 453.926 2.340 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)c(C)c1 ZINC000024576566 556136734 /nfs/dbraw/zinc/13/67/34/556136734.db2.gz GKSFOWRCJMKFOG-UHFFFAOYSA-N 1 0 488.610 2.029 50 0 JEAARO COCCNS(=O)(=O)c1cc(C(=O)NCc2ccccc2C[NH+]2CCCC2)ccc1OC ZINC000024652201 556143964 /nfs/dbraw/zinc/14/39/64/556143964.db2.gz VIMAKKZYNHRCOC-UHFFFAOYSA-N 1 0 461.584 2.146 50 0 JEAARO CN(Cc1ccc2c(c1)OCCO2)C(=O)C[NH+]1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000012985682 556179321 /nfs/dbraw/zinc/17/93/21/556179321.db2.gz RKRSMTBUNZNCAI-UHFFFAOYSA-N 1 0 467.522 2.496 50 0 JEAARO Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccccc3I)CC2)[nH+]1 ZINC000017012594 556202305 /nfs/dbraw/zinc/20/23/05/556202305.db2.gz KFBQPXHFFYGFON-UHFFFAOYSA-N 1 0 451.312 2.418 50 0 JEAARO CC[NH+](CC)CCn1c(N)cc(=O)n(CC(=O)NCCC(c2ccccc2)c2ccccc2)c1=O ZINC000013016731 556209014 /nfs/dbraw/zinc/20/90/14/556209014.db2.gz STCGKRDXXFDQMJ-UHFFFAOYSA-N 1 0 477.609 2.272 50 0 JEAARO C[N@@H+]1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@@H](c2ccccc2)C1 ZINC000026153309 556250455 /nfs/dbraw/zinc/25/04/55/556250455.db2.gz INRCNXQHAVBQKT-NHCUHLMSSA-N 1 0 476.668 2.254 50 0 JEAARO COCCN(C(=O)C[NH2+][C@H](C)c1ccc2ccccc2c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013069050 556265653 /nfs/dbraw/zinc/26/56/53/556265653.db2.gz BNLJDOGMIMVSFX-QGZVFWFLSA-N 1 0 467.570 2.258 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccc3OC)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018077754 556284528 /nfs/dbraw/zinc/28/45/28/556284528.db2.gz CBEQSWYDIKCIBV-GOTSBHOMSA-N 1 0 496.564 2.241 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000018094156 556286868 /nfs/dbraw/zinc/28/68/68/556286868.db2.gz OORDBVWRXUSFBP-OAQYLSRUSA-N 1 0 481.597 2.297 50 0 JEAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)C[N@H+](C)C3CCCCCC3)CC2)c1 ZINC000029166810 556348568 /nfs/dbraw/zinc/34/85/68/556348568.db2.gz JUSDMJCWJBXFJS-UHFFFAOYSA-N 1 0 453.605 2.191 50 0 JEAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc(C)c(OC)cc1C)CC2 ZINC000019739619 556363566 /nfs/dbraw/zinc/36/35/66/556363566.db2.gz YHXALATZCUFKIW-IBGZPJMESA-N 1 0 497.592 2.176 50 0 JEAARO CCc1ccc(C[N@H+]2CCc3c(C(=O)N4CCC[C@H]4C(=O)OC)c(OC)cc(=O)n3CC2)cc1 ZINC000019745596 556365936 /nfs/dbraw/zinc/36/59/36/556365936.db2.gz YSXAYMLXFPKTNY-NRFANRHFSA-N 1 0 467.566 2.255 50 0 JEAARO CC[NH+](CC)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)Cc1ccccc1 ZINC000031657903 556401287 /nfs/dbraw/zinc/40/12/87/556401287.db2.gz BRRYGFUIUIEAFC-JOCHJYFZSA-N 1 0 459.612 2.390 50 0 JEAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000031816465 556407471 /nfs/dbraw/zinc/40/74/71/556407471.db2.gz GITYQIIQYNOUTN-SANMLTNESA-N 1 0 493.608 2.168 50 0 JEAARO C[NH+]1CCN(Cc2ccccc2CNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)CC1 ZINC000032915608 556539397 /nfs/dbraw/zinc/53/93/97/556539397.db2.gz JAOZODLPHLGMKW-QFIPXVFZSA-N 1 0 488.629 2.290 50 0 JEAARO O=C(NCC[NH+]1CCCCCC1)C1CCN(S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000032958839 556574049 /nfs/dbraw/zinc/57/40/49/556574049.db2.gz DZHJFZGTXYIIDE-UHFFFAOYSA-N 1 0 499.033 2.064 50 0 JEAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)O[C@@H](C)C(=O)N2 ZINC000032959060 556575330 /nfs/dbraw/zinc/57/53/30/556575330.db2.gz NEMUAJUIMBUNCH-SFHVURJKSA-N 1 0 492.642 2.107 50 0 JEAARO CCCC[N@H+](CC)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000008595767 562944087 /nfs/dbraw/zinc/94/40/87/562944087.db2.gz XGFLDTDIKZKRTC-INIZCTEOSA-N 1 0 453.634 2.330 50 0 JEAARO Cc1cccc(Cn2c(N3CC[NH+](Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952636 569593215 /nfs/dbraw/zinc/59/32/15/569593215.db2.gz QLMLMMJEUIINME-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO COC(=O)C1=C(CN2CC[NH+](Cc3ccccc3)CC2)NC(=O)N[C@@H]1c1cccc(OC)c1 ZINC000057414591 569599995 /nfs/dbraw/zinc/59/99/95/569599995.db2.gz VWLHDVLHSADLQS-HSZRJFAPSA-N 1 0 450.539 2.294 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)N(C2CCCC2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000008734755 569601752 /nfs/dbraw/zinc/60/17/52/569601752.db2.gz BIBHGUKCQDCFEJ-GHTZIAJQSA-N 1 0 499.699 2.326 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)Nc3ccccc3)nn2C)C1 ZINC000064565643 569619155 /nfs/dbraw/zinc/61/91/55/569619155.db2.gz NAEXOLWBAMDJDQ-IBGZPJMESA-N 1 0 480.613 2.328 50 0 JEAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCC[NH+](C)C)CC3)s2)cc1 ZINC000033024821 569620315 /nfs/dbraw/zinc/62/03/15/569620315.db2.gz APNNUGMSGSQIBB-UHFFFAOYSA-N 1 0 458.588 2.019 50 0 JEAARO C[NH+](C)CCNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033024875 569620395 /nfs/dbraw/zinc/62/03/95/569620395.db2.gz HZXZBRJJZPFYBF-UHFFFAOYSA-N 1 0 479.006 2.364 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccc5)CC4)C3)nn2)CC1 ZINC000033261547 569621910 /nfs/dbraw/zinc/62/19/10/569621910.db2.gz SRAZHWMUMVDLCV-QFIPXVFZSA-N 1 0 463.630 2.184 50 0 JEAARO CC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)NCCCn2ccnc2)CC[NH+](C)CC1 ZINC000033752061 569633657 /nfs/dbraw/zinc/63/36/57/569633657.db2.gz ZFAYMAHMHUWIQS-UHFFFAOYSA-N 1 0 450.587 2.426 50 0 JEAARO CCCNC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCCC3)cnc1N1CC[NH2+]CC1 ZINC000065025211 569650245 /nfs/dbraw/zinc/65/02/45/569650245.db2.gz CQGHOEVFIXXGLE-UHFFFAOYSA-N 1 0 457.600 2.311 50 0 JEAARO CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025293 569650685 /nfs/dbraw/zinc/65/06/85/569650685.db2.gz BQEDPPWFCXWAQE-HXUWFJFHSA-N 1 0 487.626 2.153 50 0 JEAARO Cc1nc(-c2cc(S(=O)(=O)NCC[NH+](C)C)c(C)n2C)sc1C(=O)N1CCC(C)CC1 ZINC000065036174 569653112 /nfs/dbraw/zinc/65/31/12/569653112.db2.gz KEZNCJINWCDDPD-UHFFFAOYSA-N 1 0 467.661 2.477 50 0 JEAARO C[NH+](C)CCN1CCN(C(=O)c2nnc(N3CCN(c4ccccc4F)CC3)c3ccccc32)CC1 ZINC000034837595 569666652 /nfs/dbraw/zinc/66/66/52/569666652.db2.gz ZONMAFGGVQXSPG-UHFFFAOYSA-N 1 0 491.615 2.415 50 0 JEAARO Cc1ccc(NC(=O)NC[C@@H]2CCCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978532 569694456 /nfs/dbraw/zinc/69/44/56/569694456.db2.gz XCIXNQGLSWOCGV-JTHBVZDNSA-N 1 0 459.635 2.302 50 0 JEAARO NC(=O)COc1ccc(CNC(=O)CN2CCC[C@H]2[C@@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000071792461 569698500 /nfs/dbraw/zinc/69/85/00/569698500.db2.gz CLVODYMUIWMJCQ-ZEQRLZLVSA-N 1 0 450.583 2.296 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085652146 569714244 /nfs/dbraw/zinc/71/42/44/569714244.db2.gz LIEKDPZXPBHOIT-GOSISDBHSA-N 1 0 487.582 2.276 50 0 JEAARO O=C(CN1CCN(C(=O)C[NH+]2CCC(c3nc4ccccc4s3)CC2)CC1)N1CCCC1 ZINC000036386051 569774159 /nfs/dbraw/zinc/77/41/59/569774159.db2.gz KETDSZGRBRXCPM-UHFFFAOYSA-N 1 0 455.628 2.242 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000101163771 569785265 /nfs/dbraw/zinc/78/52/65/569785265.db2.gz HDCQKNAFXGODBQ-FQEVSTJZSA-N 1 0 451.527 2.161 50 0 JEAARO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccccc3F)cc21)NCC[NH+]1CCCCC1 ZINC000037520056 569792685 /nfs/dbraw/zinc/79/26/85/569792685.db2.gz ANDBPACRVLZDPT-UHFFFAOYSA-N 1 0 469.513 2.415 50 0 JEAARO CC(C)CN(CCC(=O)NCC[NH+](C)C)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576934 569796243 /nfs/dbraw/zinc/79/62/43/569796243.db2.gz SDIOBVUSTPXOGW-UHFFFAOYSA-N 1 0 482.629 2.095 50 0 JEAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)OC(C)(C)OC2=O)cc1 ZINC000049708052 569850233 /nfs/dbraw/zinc/85/02/33/569850233.db2.gz CANLEWXPTZODFA-MOPGFXCFSA-N 1 0 466.534 2.341 50 0 biogenic JEAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21N[C@@H]([C@H](C)O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000105344608 569852887 /nfs/dbraw/zinc/85/28/87/569852887.db2.gz IHFQYUPHFZQLSY-IZYLUQCASA-N 1 0 457.889 2.089 50 0 JEAARO CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000106615372 569854352 /nfs/dbraw/zinc/85/43/52/569854352.db2.gz HULNCYQQVATLIX-IIBYNOLFSA-N 1 0 475.542 2.150 50 0 JEAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)c1ccc(CN2CC(=O)N3CSC[C@H]3C2=O)cc1 ZINC000245245431 570058984 /nfs/dbraw/zinc/05/89/84/570058984.db2.gz LKINDXDWCQDAOQ-UEXGIBASSA-N 1 0 458.628 2.313 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](C)[C@@H]3C(=O)N(c4cccc(Cl)c4)C(=O)[C@H]32)C1=O ZINC000245255190 570059833 /nfs/dbraw/zinc/05/98/33/570059833.db2.gz GAAPDSWHBIEVAT-ALCBUZAKSA-N 1 0 467.909 2.243 50 0 JEAARO CCOC(=O)CN1c2ccccc2[C@@]2([NH2+][C@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O ZINC000248322496 570077554 /nfs/dbraw/zinc/07/75/54/570077554.db2.gz WLSNEQRAVQHCFH-AHQSTGFLSA-N 1 0 493.585 2.322 50 0 JEAARO COCC[NH+]1CCC(CN(C)C(=O)C[C@]2(c3ccccc3)CC(=O)N(Cc3ccncc3)C2=O)CC1 ZINC000299759557 570174479 /nfs/dbraw/zinc/17/44/79/570174479.db2.gz UOKDEMGWKNZXAQ-MUUNZHRXSA-N 1 0 492.620 2.485 50 0 JEAARO COc1cccc([C@]2(CC(=O)N3CCC(c4ccncc4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299783897 570176668 /nfs/dbraw/zinc/17/66/68/570176668.db2.gz XSIRNTKDLKHXSE-MHZLTWQESA-N 1 0 478.593 2.445 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1OC ZINC000334159533 570184559 /nfs/dbraw/zinc/18/45/59/570184559.db2.gz SZJRKITVRBMKNW-HBMCJLEFSA-N 1 0 486.613 2.328 50 0 JEAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@@H]2CC(=O)N(c3ccc(OC(F)(F)Cl)cc3)C2=O)CC1 ZINC000001457213 194123841 /nfs/dbraw/zinc/12/38/41/194123841.db2.gz MNBJAANZDIMNAM-QGZVFWFLSA-N 1 0 484.931 2.292 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000003060337 194222211 /nfs/dbraw/zinc/22/22/11/194222211.db2.gz PEXSZGWRTQNDGM-UHFFFAOYSA-N 1 0 494.617 2.491 50 0 JEAARO COc1cccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)NCC[NH+](C)C)c1 ZINC000003670434 194358407 /nfs/dbraw/zinc/35/84/07/194358407.db2.gz XXHBUMJONPUMSO-FQEVSTJZSA-N 1 0 463.332 2.333 50 0 JEAARO O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCC(Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000004162246 194381663 /nfs/dbraw/zinc/38/16/63/194381663.db2.gz MWMVENYKLDHQBM-HSZRJFAPSA-N 1 0 474.623 2.402 50 0 JEAARO O=C(CCNS(=O)(=O)c1cccc2nsnc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000004077347 194375141 /nfs/dbraw/zinc/37/51/41/194375141.db2.gz IJLHTKMSXQEBQG-UHFFFAOYSA-N 1 0 459.597 2.141 50 0 JEAARO CC1CC[NH+](CCCNC(=O)Cc2ccc(NC3=N[C@H]4CS(=O)(=O)C[C@H]4S3)cc2)CC1 ZINC000009860516 195001022 /nfs/dbraw/zinc/00/10/22/195001022.db2.gz QAFBHKNPZCRVIF-VQTJNVASSA-N 1 0 464.657 2.148 50 0 JEAARO CN(C(=O)C[N@H+](C)Cc1cccc2ccccc21)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009952941 195034938 /nfs/dbraw/zinc/03/49/38/195034938.db2.gz VVCHUTIVVXIWDI-UHFFFAOYSA-N 1 0 457.534 2.415 50 0 JEAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2cnn(-c3ccccc3)n2)cc1 ZINC000012797494 195136907 /nfs/dbraw/zinc/13/69/07/195136907.db2.gz BNOIHSIGSFXHNZ-UHFFFAOYSA-N 1 0 454.556 2.234 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)c(C)c1 ZINC000012821853 195149577 /nfs/dbraw/zinc/14/95/77/195149577.db2.gz UCYLIRKYBBOUCA-QFIPXVFZSA-N 1 0 465.660 2.486 50 0 JEAARO CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000012891648 195173186 /nfs/dbraw/zinc/17/31/86/195173186.db2.gz XLTBXLQAKGJNBH-QZMQVMSPSA-N 1 0 484.597 2.495 50 0 biogenic JEAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)C1 ZINC000020686407 195205240 /nfs/dbraw/zinc/20/52/40/195205240.db2.gz KFVCNYKLACLCQV-ROUUACIJSA-N 1 0 474.627 2.410 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1ccc(C)c2C ZINC000020757456 195216538 /nfs/dbraw/zinc/21/65/38/195216538.db2.gz GAMXDHAMYUEFIM-RJESQKRESA-N 1 0 472.545 2.394 50 0 biogenic JEAARO O=C1Nc2ccccc2[C@]12[NH2+][C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020758540 195216733 /nfs/dbraw/zinc/21/67/33/195216733.db2.gz MEFZBYYTEFJSPO-FBTAJULRSA-N 1 0 470.529 2.310 50 0 biogenic JEAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(C(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)CC1 ZINC000020917970 195246870 /nfs/dbraw/zinc/24/68/70/195246870.db2.gz AOSVAPDLOHHRLV-HSZRJFAPSA-N 1 0 467.614 2.452 50 0 JEAARO Cc1c2c(nn1-c1ccc(C)cc1)c(N1CCC[C@H](C(=O)NCCN3CC[NH+](C)CC3)C1)nnc2C ZINC000020938728 195254306 /nfs/dbraw/zinc/25/43/06/195254306.db2.gz TVLKQIAXGJTOKS-QFIPXVFZSA-N 1 0 490.656 2.321 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nc(-c4ccc(OC)cc4)no3)C2)CC1 ZINC000020924215 195248865 /nfs/dbraw/zinc/24/88/65/195248865.db2.gz MYJQZGIIDNLTCB-NRFANRHFSA-N 1 0 470.618 2.496 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000021022531 195267872 /nfs/dbraw/zinc/26/78/72/195267872.db2.gz HJXFOQIBKHQUFO-HSZRJFAPSA-N 1 0 476.643 2.129 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCCCCC1 ZINC000021023169 195268389 /nfs/dbraw/zinc/26/83/89/195268389.db2.gz SJJYPHVRWYZBNW-QHCPKHFHSA-N 1 0 476.643 2.131 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927290 195334595 /nfs/dbraw/zinc/33/45/95/195334595.db2.gz JVYKSULBYYFYGG-LJQANCHMSA-N 1 0 454.600 2.198 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@@H]1CCCN1c1nnc(N2CCCC2=O)s1 ZINC000021927296 195334917 /nfs/dbraw/zinc/33/49/17/195334917.db2.gz JVYKSULBYYFYGG-IBGZPJMESA-N 1 0 454.600 2.198 50 0 JEAARO CC(C)n1cnc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCC([NH+]4CCCCC4)CC3)C2)c1 ZINC000021928072 195335006 /nfs/dbraw/zinc/33/50/06/195335006.db2.gz GSAUQRDHLGKFNO-IBGZPJMESA-N 1 0 451.637 2.342 50 0 JEAARO CCn1c2ccccc2n(CC(=O)NCC2CC[NH+](Cc3ccccc3F)CC2)c(=O)c1=O ZINC000021944126 195339954 /nfs/dbraw/zinc/33/99/54/195339954.db2.gz UVFDJSWSGKZODO-UHFFFAOYSA-N 1 0 452.530 2.351 50 0 JEAARO CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3cc(C)ccc3C)CC2)c(=O)c1=O ZINC000021944108 195340086 /nfs/dbraw/zinc/34/00/86/195340086.db2.gz XYKGNJZKTYLGGI-UHFFFAOYSA-N 1 0 477.609 2.128 50 0 JEAARO Cc1ccc(-n2cnnc2SCC(=O)N2CCC([N@@H+]3CCC[C@@H]3C(N)=O)CC2)cc1Cl ZINC000058407028 195378882 /nfs/dbraw/zinc/37/88/82/195378882.db2.gz LSOXNUIJSZFOOQ-GOSISDBHSA-N 1 0 463.007 2.262 50 0 JEAARO CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCC[N@@H+]3CCCC[C@@H]3C)CC2)cc1 ZINC000058440367 195379510 /nfs/dbraw/zinc/37/95/10/195379510.db2.gz XCEVZYZSJHIDOT-IBGZPJMESA-N 1 0 480.631 2.144 50 0 JEAARO C[NH+]1CCN(c2ccccc2NC(=O)c2ccc3c(c2)SC2=NS(=O)(=O)CCN32)CC1 ZINC000058110064 195364777 /nfs/dbraw/zinc/36/47/77/195364777.db2.gz NKANIHFNMLRPDU-UHFFFAOYSA-N 1 0 457.581 2.302 50 0 JEAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)COc1ccc(Cl)cc1)CC2 ZINC000012453996 519240141 /nfs/dbraw/zinc/24/01/41/519240141.db2.gz XZEAQXASNMEPSZ-LJQANCHMSA-N 1 0 477.009 2.160 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc(F)cc2)cc1 ZINC000065074695 519730570 /nfs/dbraw/zinc/73/05/70/519730570.db2.gz GGEXHBAHXSKYIR-UHFFFAOYSA-N 1 0 473.574 2.099 50 0 biogenic JEAARO CCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000033034127 519893157 /nfs/dbraw/zinc/89/31/57/519893157.db2.gz YKZHEJBBLZZRJP-UHFFFAOYSA-N 1 0 467.389 2.409 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCC[NH+]4CCCCC4)C3)ccc21 ZINC000033262793 520139733 /nfs/dbraw/zinc/13/97/33/520139733.db2.gz YSENAFYYZOQZIZ-IBGZPJMESA-N 1 0 476.647 2.405 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1c2cc(C(=O)N3CCCC3)ccc2N2CCCC[C@@H]2C1=O ZINC000064966742 520670288 /nfs/dbraw/zinc/67/02/88/520670288.db2.gz VYWUTUSKVZAJRU-OAQYLSRUSA-N 1 0 455.603 2.086 50 0 JEAARO CC[NH+](CC)CCNC(=O)c1sc2ncn(CC(=O)N3C[C@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000008662482 520687197 /nfs/dbraw/zinc/68/71/97/520687197.db2.gz YPSQONROKCTCIC-IYBDPMFKSA-N 1 0 461.632 2.343 50 0 JEAARO CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033717 521207348 /nfs/dbraw/zinc/20/73/48/521207348.db2.gz MDDQUHPDNACPRP-HXUWFJFHSA-N 1 0 488.610 2.205 50 0 JEAARO CCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033789 521217296 /nfs/dbraw/zinc/21/72/96/521217296.db2.gz FDCBKOYUUAGEFY-UHFFFAOYSA-N 1 0 473.599 2.384 50 0 JEAARO CCN1C(=O)c2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000033249955 521536010 /nfs/dbraw/zinc/53/60/10/521536010.db2.gz WBCDWGGKGWFKJI-AREMUKBSSA-N 1 0 484.645 2.267 50 0 JEAARO CCC[NH+](CCC)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000008595759 521646953 /nfs/dbraw/zinc/64/69/53/521646953.db2.gz LZFMYDPROYWYBO-INIZCTEOSA-N 1 0 453.634 2.330 50 0 JEAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(Cl)cc3)c2)CC1 ZINC000033033077 521669524 /nfs/dbraw/zinc/66/95/24/521669524.db2.gz RLJOLEZDDKKGJE-UHFFFAOYSA-N 1 0 492.045 2.328 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)Cn2ncc3c(C)n(Cc4ccccc4)c(C)c3c2=O)CC1 ZINC000020417095 521680695 /nfs/dbraw/zinc/68/06/95/521680695.db2.gz DWFJYISMJNCHHP-UHFFFAOYSA-N 1 0 464.614 2.007 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)NCc1cccc(F)c1)CCN(C(=O)[C@@H]1CCCCC[N@@H+]1C)CC2 ZINC000012218756 522018406 /nfs/dbraw/zinc/01/84/06/522018406.db2.gz QGHWRKMXVBVIQX-NRFANRHFSA-N 1 0 484.572 2.185 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@H]2CCC(=O)N2C[C@@H](O)COc2cccc(OC)c2)cc1 ZINC000012218198 522030724 /nfs/dbraw/zinc/03/07/24/522030724.db2.gz NPSZGEWGEGNLEX-NHCUHLMSSA-N 1 0 456.539 2.392 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@H](c2ccncc2)N2CCOCC2)cc1 ZINC000014995550 522032502 /nfs/dbraw/zinc/03/25/02/522032502.db2.gz QMRLGQDSGUAZBI-BJKOFHAPSA-N 1 0 466.582 2.412 50 0 JEAARO COc1cc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(C)cc2)cc(OC)c1OC ZINC000045966618 522063493 /nfs/dbraw/zinc/06/34/93/522063493.db2.gz RRUHJMWVYLMHRZ-UHFFFAOYSA-N 1 0 455.555 2.485 50 0 JEAARO COC(=O)c1cnn(-c2ccc(C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)cc2)c1N ZINC000021652421 522350796 /nfs/dbraw/zinc/35/07/96/522350796.db2.gz YKFIHGCZZYGVLB-UHFFFAOYSA-N 1 0 468.602 2.311 50 0 JEAARO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2ccc(Cn4cnnn4)cc2)CCO3)CC1 ZINC000014980535 522917106 /nfs/dbraw/zinc/91/71/06/522917106.db2.gz VFMUOXMUNWFSDN-UHFFFAOYSA-N 1 0 490.564 2.141 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)N4CC[NH+](C5CCCCC5)CC4)nc(C)n3n2)cc1 ZINC000021807891 523117552 /nfs/dbraw/zinc/11/75/52/523117552.db2.gz ZAUGTYNORSTPKC-UHFFFAOYSA-N 1 0 464.570 2.352 50 0 JEAARO CN1C(=O)c2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCCC1 ZINC000033249932 523727206 /nfs/dbraw/zinc/72/72/06/523727206.db2.gz YDIDCOFKSCIFCT-SANMLTNESA-N 1 0 484.645 2.267 50 0 JEAARO CCc1ccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)cc1 ZINC000033032752 523922385 /nfs/dbraw/zinc/92/23/85/523922385.db2.gz CMGJZDPWOWNDOH-UHFFFAOYSA-N 1 0 455.555 2.349 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)c(Cl)c2)c1 ZINC000033034118 523925311 /nfs/dbraw/zinc/92/53/11/523925311.db2.gz WCVVAJDYKIGESJ-UHFFFAOYSA-N 1 0 470.954 2.066 50 0 JEAARO CCc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000013541035 523964210 /nfs/dbraw/zinc/96/42/10/523964210.db2.gz SISNMOGMCWYMIA-NRGSMNHXSA-N 1 0 480.952 2.401 50 0 JEAARO CC[C@H](C)NC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)c(OC)c2)c1 ZINC000033033974 523997554 /nfs/dbraw/zinc/99/75/54/523997554.db2.gz AMMIUTMBNMIOFX-INIZCTEOSA-N 1 0 476.599 2.443 50 0 JEAARO Cc1cccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3cccc(C(F)(F)F)c3)c2=O)c1 ZINC000036087067 524146785 /nfs/dbraw/zinc/14/67/85/524146785.db2.gz OFPJDTAVCSPKRT-UHFFFAOYSA-N 1 0 475.471 2.061 50 0 JEAARO Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033632 524321977 /nfs/dbraw/zinc/32/19/77/524321977.db2.gz QXYVXOSMQYQLDZ-UHFFFAOYSA-N 1 0 485.654 2.210 50 0 JEAARO Cc1cc(C)n(CC[N@@H+](C)C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)n1 ZINC000014992823 524527106 /nfs/dbraw/zinc/52/71/06/524527106.db2.gz QKAHZFBSUDYCHO-UHFFFAOYSA-N 1 0 468.646 2.163 50 0 JEAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCn3c4ccccc4n(C)c(=O)c3=O)C[C@H]2C)c1 ZINC000033272409 524554930 /nfs/dbraw/zinc/55/49/30/524554930.db2.gz VVROSHOFWKICIF-OAQYLSRUSA-N 1 0 477.609 2.116 50 0 JEAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)CCn3c4ccccc4n(C)c(=O)c3=O)C[C@@H]2C)c1 ZINC000033272410 524556326 /nfs/dbraw/zinc/55/63/26/524556326.db2.gz VVROSHOFWKICIF-NRFANRHFSA-N 1 0 477.609 2.116 50 0 JEAARO Cc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH2+]CC2)c(C(=O)NC[C@@H]2CCCO2)c1 ZINC000033121185 525334932 /nfs/dbraw/zinc/33/49/32/525334932.db2.gz PUURGJWULMLIIS-IBGZPJMESA-N 1 0 458.584 2.114 50 0 JEAARO Cc1ccc(OC[C@H]2C[C@@H](C(=O)NCC[C@H]3CCC[N@@H+]3C)CN(Cc3nccn3C)C2)cn1 ZINC000014733115 525438737 /nfs/dbraw/zinc/43/87/37/525438737.db2.gz OVHYBRFBGLXLKV-BHDDXSALSA-N 1 0 454.619 2.241 50 0 JEAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033679 525590939 /nfs/dbraw/zinc/59/09/39/525590939.db2.gz KNQUCOPMNUPXRT-IBGZPJMESA-N 1 0 458.584 2.114 50 0 JEAARO COc1ccc2c(c1)c(NC(C)=O)c1n2C[C@](C)(C(=O)NC2CCCC2)N(CC[NH+](C)C)C1=O ZINC000021865959 525601573 /nfs/dbraw/zinc/60/15/73/525601573.db2.gz YLSNAGYUWXNGBO-RUZDIDTESA-N 1 0 469.586 2.443 50 0 JEAARO Cc1c(C(=O)NCC[NH+]2CCCCC2)sc2ncnc(NC[C@@H]3CCS(=O)(=O)C3)c12 ZINC000014992403 525612509 /nfs/dbraw/zinc/61/25/09/525612509.db2.gz IIMXYRVNWHJDKU-HNNXBMFYSA-N 1 0 451.618 2.062 50 0 JEAARO Cc1noc(/C=C/c2ccccc2F)c1S(=O)(=O)N1CCC(C(=O)NCC[NH+](C)C)CC1 ZINC000033058858 526460445 /nfs/dbraw/zinc/46/04/45/526460445.db2.gz NUEKOHBKRROMRO-CMDGGOBGSA-N 1 0 464.563 2.371 50 0 JEAARO O=C(CCN(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(F)c(F)c1)N1CC[NH2+]CC1 ZINC000045966930 526474751 /nfs/dbraw/zinc/47/47/51/526474751.db2.gz UYNSITAMUYAHGK-UHFFFAOYSA-N 1 0 485.579 2.051 50 0 JEAARO O=C(NC[C@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033033660 526600614 /nfs/dbraw/zinc/60/06/14/526600614.db2.gz GXFONSXTCDOUFH-GOSISDBHSA-N 1 0 479.002 2.459 50 0 JEAARO O=C(NC[C@H]1CCCO1)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1N1CC[NH2+]CC1 ZINC000033120999 526600774 /nfs/dbraw/zinc/60/07/74/526600774.db2.gz JNWJLVPMPFLPKF-GOSISDBHSA-N 1 0 479.002 2.459 50 0 JEAARO O=C(c1cc(NS(=O)(=O)c2ccc(Br)cc2)cnc1N1CC[NH2+]CC1)N1CCCC1 ZINC000035513906 526625362 /nfs/dbraw/zinc/62/53/62/526625362.db2.gz GACPHLUYUIHRAQ-UHFFFAOYSA-N 1 0 494.415 2.291 50 0 JEAARO O=C(c1ccc(N2CCC([NH2+]C[C@H]3CCCN(c4ncccn4)C3)CC2)cc1)N1CCOCC1 ZINC000012244929 526697420 /nfs/dbraw/zinc/69/74/20/526697420.db2.gz DGYIVYKUMUVMML-OAQYLSRUSA-N 1 0 464.614 2.424 50 0 JEAARO NC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cc4ccccc4[nH]3)CC2)C1=O ZINC000014742137 526882194 /nfs/dbraw/zinc/88/21/94/526882194.db2.gz IXEQJWMDRZGMSI-UHFFFAOYSA-N 1 0 459.550 2.495 50 0 JEAARO O=C1CCCN1CCC1CC[NH+]([C@@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000004196493 526974009 /nfs/dbraw/zinc/97/40/09/526974009.db2.gz KBOBTWKRIJFNPE-JOCHJYFZSA-N 1 0 466.582 2.165 50 0 JEAARO O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H]([NH2+]Cc3cnn(-c4cccc(Cl)c4)c3)C[C@@H]12 ZINC000014749465 527082157 /nfs/dbraw/zinc/08/21/57/527082157.db2.gz SLZUMDJSRCZYKG-PMVMPFDFSA-N 1 0 479.968 2.300 50 0 JEAARO O=C(Nc1ccccc1)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C2)s1 ZINC000033263451 527400169 /nfs/dbraw/zinc/40/01/69/527400169.db2.gz QUXVYDLFXPZYKM-KRWDZBQOSA-N 1 0 470.599 2.245 50 0 JEAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)N1CCC([NH+]3CCCCC3)CC1)C2 ZINC000035457760 527541001 /nfs/dbraw/zinc/54/10/01/527541001.db2.gz DSDDLAQABXFFFY-UHFFFAOYSA-N 1 0 498.672 2.188 50 0 JEAARO O=C(NCCC[NH+]1CCCCC1)C1CCN(c2nn3c(nc4c(c3=O)CCCC4)s2)CC1 ZINC000021664185 527663907 /nfs/dbraw/zinc/66/39/07/527663907.db2.gz VUZXHWVILXLZBG-UHFFFAOYSA-N 1 0 458.632 2.238 50 0 JEAARO O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCCC[NH+]1CCCCC1 ZINC000002461741 554223520 /nfs/dbraw/zinc/22/35/20/554223520.db2.gz PDJHVFXLPSVPAA-UHFFFAOYSA-N 1 0 451.365 2.225 50 0 JEAARO Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]3CCC[NH2+]3)CC2)cc1 ZINC000008789498 554681922 /nfs/dbraw/zinc/68/19/22/554681922.db2.gz NUYXZQRZCPVUFY-DQEYMECFSA-N 1 0 476.621 2.329 50 0 biogenic JEAARO CC1CC[NH+](CCCNC(=O)CCCNC(=O)Cn2cnc3sc4c(c3c2=O)CCCC4)CC1 ZINC000008801929 554687260 /nfs/dbraw/zinc/68/72/60/554687260.db2.gz XGINYZWKWLOTMY-UHFFFAOYSA-N 1 0 487.670 2.471 50 0 JEAARO Cn1c2nc(NCC[NH+]3CCCCC3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000009156767 554946159 /nfs/dbraw/zinc/94/61/59/554946159.db2.gz GGYVRELGJJDICM-UHFFFAOYSA-N 1 0 475.391 2.142 50 0 JEAARO Cn1c2nc(OCC[NH+]3CCCCC3)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000009156766 554946177 /nfs/dbraw/zinc/94/61/77/554946177.db2.gz UFNCIHATKAZZDV-UHFFFAOYSA-N 1 0 476.375 2.109 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC(C)C)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000009348148 555114321 /nfs/dbraw/zinc/11/43/21/555114321.db2.gz YYJXDZGLZDJNEF-PZTGFMGMSA-N 1 0 464.360 2.252 50 0 JEAARO COc1ccc(-c2nc(SCC[NH+]3CCCCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC ZINC000009517582 555310378 /nfs/dbraw/zinc/31/03/78/555310378.db2.gz APBCCJPHCPSKFS-UHFFFAOYSA-N 1 0 471.583 2.289 50 0 JEAARO COc1ccc(CC(=O)NC[C@@H](c2ccco2)[NH+]2CCCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009578904 555381466 /nfs/dbraw/zinc/38/14/66/555381466.db2.gz FFEQWVALSNJDJU-FQEVSTJZSA-N 1 0 491.610 2.195 50 0 JEAARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)C1 ZINC000009584823 555394036 /nfs/dbraw/zinc/39/40/36/555394036.db2.gz SQNOUOBOWFPCDM-RTBURBONSA-N 1 0 464.632 2.224 50 0 JEAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000009677528 555401923 /nfs/dbraw/zinc/40/19/23/555401923.db2.gz OLEXWGTULBUVPQ-HNNXBMFYSA-N 1 0 451.618 2.083 50 0 JEAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@H]3CCCO3)cc2)[NH+](C)C)cc1 ZINC000009713902 555441602 /nfs/dbraw/zinc/44/16/02/555441602.db2.gz VFBPGRWUKHVDOV-IRLDBZIGSA-N 1 0 461.584 2.185 50 0 JEAARO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)[NH+](C)C)cc1 ZINC000009713899 555441658 /nfs/dbraw/zinc/44/16/58/555441658.db2.gz VFBPGRWUKHVDOV-RBBKRZOGSA-N 1 0 461.584 2.185 50 0 JEAARO Cc1ccccc1Cn1c(N2CC[NH+](CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009714208 555442453 /nfs/dbraw/zinc/44/24/53/555442453.db2.gz HGNFUPAVVHZBSR-UHFFFAOYSA-N 1 0 458.566 2.145 50 0 JEAARO CCC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000009714443 555443487 /nfs/dbraw/zinc/44/34/87/555443487.db2.gz GLWWDTDXXLLERX-UHFFFAOYSA-N 1 0 451.358 2.310 50 0 JEAARO C[C@H]([NH2+]Cc1ccccc1CN1CCOCC1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000009729500 555464255 /nfs/dbraw/zinc/46/42/55/555464255.db2.gz BNKRRSVNWGDDFJ-FQEVSTJZSA-N 1 0 486.638 2.420 50 0 JEAARO COC(=O)c1ccc(NC(=O)CCN2CC[NH+](CCC(=O)Nc3ccc(C(=O)OC)cc3)CC2)cc1 ZINC000019881265 555526610 /nfs/dbraw/zinc/52/66/10/555526610.db2.gz KNUNNNZXHGDPCA-UHFFFAOYSA-N 1 0 496.564 2.235 50 0 JEAARO CC1CC[NH+](CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000009838240 555542669 /nfs/dbraw/zinc/54/26/69/555542669.db2.gz YMNGGYQCQYHGGS-KRWDZBQOSA-N 1 0 465.645 2.330 50 0 JEAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)CC1 ZINC000009846592 555546106 /nfs/dbraw/zinc/54/61/06/555546106.db2.gz SOYNDHVDERIVIJ-UHFFFAOYSA-N 1 0 498.649 2.455 50 0 JEAARO C[NH+](C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3 ZINC000010065954 555614081 /nfs/dbraw/zinc/61/40/81/555614081.db2.gz IIHKRHBKKYLIIJ-UHFFFAOYSA-N 1 0 452.492 2.216 50 0 JEAARO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)CCC(=O)NCCCN4CCOCC4)ccc3n2)CC1 ZINC000020104699 555637120 /nfs/dbraw/zinc/63/71/20/555637120.db2.gz ILHMBLBWCPNREU-UHFFFAOYSA-N 1 0 496.656 2.242 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)CC1 ZINC000020113829 555651431 /nfs/dbraw/zinc/65/14/31/555651431.db2.gz HTGMPIALWLDVBS-JWQCQUIFSA-N 1 0 495.624 2.153 50 0 JEAARO C[C@H]([NH2+]CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc(-c2ccccc2)cc1 ZINC000014142366 555707892 /nfs/dbraw/zinc/70/78/92/555707892.db2.gz ZHTRCSQGEIJCRP-NRFANRHFSA-N 1 0 450.583 2.007 50 0 JEAARO COc1ccc([C@@H](CNC(=O)CCNC2=NS(=O)(=O)c3ccccc32)[NH+]2CCCCC2)cc1 ZINC000014158469 555715589 /nfs/dbraw/zinc/71/55/89/555715589.db2.gz RVFFKAUAKPSCRN-OAQYLSRUSA-N 1 0 470.595 2.467 50 0 JEAARO COc1cc(C(=O)NCc2ccc(C[NH+]3CCCC3)cc2)ccc1OCC(=O)N1CCOCC1 ZINC000014201936 555733502 /nfs/dbraw/zinc/73/35/02/555733502.db2.gz KRCZHRYRBDFIEM-UHFFFAOYSA-N 1 0 467.566 2.459 50 0 JEAARO C[NH+]1CCN(c2ccccc2NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CC1 ZINC000010762154 555738880 /nfs/dbraw/zinc/73/88/80/555738880.db2.gz KZWZTBSBXXZFCA-UHFFFAOYSA-N 1 0 464.613 2.024 50 0 JEAARO Cc1cc(N2CCOCC2)nc(N2CCN(C(=O)c3cccc(I)c3)CC2)[nH+]1 ZINC000011027534 555754931 /nfs/dbraw/zinc/75/49/31/555754931.db2.gz BFSXSALYVMJXQQ-UHFFFAOYSA-N 1 0 493.349 2.189 50 0 JEAARO NS(=O)(=O)c1ccc(NC(=O)C2CC[NH+]([C@H](C(=O)NC3CC3)c3ccccc3)CC2)cc1 ZINC000014252883 555754942 /nfs/dbraw/zinc/75/49/42/555754942.db2.gz FJNBWWMVXJBZEA-NRFANRHFSA-N 1 0 456.568 2.004 50 0 JEAARO COCCn1c(-c2ccccn2)nc2cc(NC(C)=O)cc(C(=O)N3CC[C@@H]([NH+](C)C)C3)c21 ZINC000011783308 555814340 /nfs/dbraw/zinc/81/43/40/555814340.db2.gz RVGXZOVXJKEVHB-GOSISDBHSA-N 1 0 450.543 2.479 50 0 JEAARO CCn1nc(C)c(C[NH2+]C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)c1C ZINC000011788685 555823209 /nfs/dbraw/zinc/82/32/09/555823209.db2.gz WXWMRDQKARUQMR-UHFFFAOYSA-N 1 0 468.646 2.340 50 0 JEAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)/C=C/c1ccc(F)cc1)CC2 ZINC000011816108 555830930 /nfs/dbraw/zinc/83/09/30/555830930.db2.gz RAOVJTJSXCVYOQ-JRMCHAMMSA-N 1 0 456.566 2.280 50 0 JEAARO COc1ccccc1CNC(=O)c1c(OC)cc(=O)n2c1CC[N@@H+]([C@H](C)CCn1cccn1)CC2 ZINC000014999899 555844367 /nfs/dbraw/zinc/84/43/67/555844367.db2.gz HEZZMKFYEQEJLC-LJQANCHMSA-N 1 0 479.581 2.329 50 0 JEAARO COC(=O)c1ccc(C[NH2+]CC[C@@H]2CCC(=O)N2C[C@@H](c2cccnc2)N2CCOCC2)cc1 ZINC000011882048 555850628 /nfs/dbraw/zinc/85/06/28/555850628.db2.gz DQZCDSMVZGYSFA-ZEQRLZLVSA-N 1 0 466.582 2.412 50 0 JEAARO Cc1ccccc1[C@@]1(CC(=O)N2CCN(C)C[C@@H]2c2ccccc2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000011882272 555850986 /nfs/dbraw/zinc/85/09/86/555850986.db2.gz CNVLMCABTOTPQD-UFHPHHKVSA-N 1 0 476.621 2.459 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NC1CCCC1)N(C)C2=O ZINC000021874377 555856909 /nfs/dbraw/zinc/85/69/09/555856909.db2.gz PYUHBOVCNWMLPJ-KBMIEXCESA-N 1 0 472.634 2.171 50 0 JEAARO COc1ccccc1CCNC(=O)Cc1ccc(N2CCC([NH2+]CCn3cncn3)CC2)cc1 ZINC000011913301 555863102 /nfs/dbraw/zinc/86/31/02/555863102.db2.gz XFTVZIZUXONIBP-UHFFFAOYSA-N 1 0 462.598 2.447 50 0 JEAARO COc1cccc(C(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972626 555874641 /nfs/dbraw/zinc/87/46/41/555874641.db2.gz JLMQCKBXKTXBNB-HSZRJFAPSA-N 1 0 480.609 2.242 50 0 JEAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc3c(c1)OCO3)CC2 ZINC000011982196 555876861 /nfs/dbraw/zinc/87/68/61/555876861.db2.gz VBJSGAKLEJZKLM-UHFFFAOYSA-N 1 0 451.502 2.106 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+]CCSc3nccn3C)CC2)cc1 ZINC000012151422 555924057 /nfs/dbraw/zinc/92/40/57/555924057.db2.gz VGHZSMYQBSBNRL-QFIPXVFZSA-N 1 0 485.654 2.477 50 0 JEAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000015723785 555958729 /nfs/dbraw/zinc/95/87/29/555958729.db2.gz SWGVDVKAUJJWSR-SANMLTNESA-N 1 0 480.613 2.040 50 0 JEAARO COc1ccc(-n2ccn3c(CCC(=O)N4CC[NH+](C5CCCCC5)CC4)nnc3c2=O)cc1 ZINC000015736438 555983350 /nfs/dbraw/zinc/98/33/50/555983350.db2.gz MYWGIYVGNFEQGL-UHFFFAOYSA-N 1 0 464.570 2.298 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)CSc2nnc(C)c3c(C)n(-c4ccccc4)nc32)CC1 ZINC000022937099 555989787 /nfs/dbraw/zinc/98/97/87/555989787.db2.gz SSDSHNJARSNYHX-UHFFFAOYSA-N 1 0 453.616 2.278 50 0 JEAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)C1CCN(c2nnc(-n3cccc3)s2)CC1 ZINC000022937141 555989889 /nfs/dbraw/zinc/98/98/89/555989889.db2.gz XEPTZAJJMPJTMR-UHFFFAOYSA-N 1 0 479.654 2.479 50 0 JEAARO CN1c2ccc(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc2C(C)(C)C1=O ZINC000022937316 555990320 /nfs/dbraw/zinc/99/03/20/555990320.db2.gz VDXFXFZGLDSSGG-UHFFFAOYSA-N 1 0 470.639 2.427 50 0 JEAARO COc1ccc(C(=O)NCCCN2CC[NH+](CCCNC(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000022942569 555992971 /nfs/dbraw/zinc/99/29/71/555992971.db2.gz SXNZHSBKPVDJJN-UHFFFAOYSA-N 1 0 468.598 2.261 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCC[N@H+](C)Cc1ccccc1)N2C(C)=O ZINC000015776019 555995671 /nfs/dbraw/zinc/99/56/71/555995671.db2.gz QSVLUZSHYWULKB-DEOSSOPVSA-N 1 0 486.638 2.243 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCC3CC[NH+](CCc4ccc(F)cc4)CC3)c(=O)n(C)c2=O)cc1 ZINC000015786492 556005823 /nfs/dbraw/zinc/00/58/23/556005823.db2.gz RRLGUUAUGKPHPV-UHFFFAOYSA-N 1 0 479.556 2.063 50 0 JEAARO COC(=O)[C@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(C)s1)CC2 ZINC000023130101 556019319 /nfs/dbraw/zinc/01/93/19/556019319.db2.gz DZFVUYIKRKDSGC-LJQANCHMSA-N 1 0 473.595 2.453 50 0 JEAARO COCCN1C(=O)C[C@](CC(=O)N2CCC([NH+]3CCSCC3)CC2)(c2ccccc2Cl)C1=O ZINC000012571954 556073838 /nfs/dbraw/zinc/07/38/38/556073838.db2.gz RVUPNKWSQDXFRE-XMMPIXPASA-N 1 0 494.057 2.413 50 0 JEAARO O=C(CN1CCC(C(=O)Nc2ccccc2O)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023653701 556082348 /nfs/dbraw/zinc/08/23/48/556082348.db2.gz GGHFAINEYBJVCJ-UHFFFAOYSA-N 1 0 458.603 2.194 50 0 JEAARO CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)cc2)[NH2+][C@]32C(=O)Nc3ccccc32)cc1 ZINC000015958476 556089911 /nfs/dbraw/zinc/08/99/11/556089911.db2.gz BBFYSJWNBAOMBW-IMBSWCNGSA-N 1 0 497.507 2.485 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000015970073 556095995 /nfs/dbraw/zinc/09/59/95/556095995.db2.gz VKYRPVHFSWQZTP-HSGJQSDISA-N 1 0 478.936 2.431 50 0 biogenic JEAARO Cc1noc(C)c1S(=O)(=O)NCCC(=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023882549 556098623 /nfs/dbraw/zinc/09/86/23/556098623.db2.gz UMUCEVWDKHQBOY-UHFFFAOYSA-N 1 0 456.568 2.457 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C(C)C)[NH2+][C@@]32c3ccccc3NC2=O)cc1OC ZINC000016021908 556114456 /nfs/dbraw/zinc/11/44/56/556114456.db2.gz PMUBMKVTKCAKNX-IFOBJOEFSA-N 1 0 463.534 2.323 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCCCC4)cc(C)[nH+]3)CC2)cc1 ZINC000024023274 556117038 /nfs/dbraw/zinc/11/70/38/556117038.db2.gz YYTHHRWIEUYCOK-UHFFFAOYSA-N 1 0 458.588 2.245 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2C ZINC000016033112 556117313 /nfs/dbraw/zinc/11/73/13/556117313.db2.gz JBPZBEGLVNPEOI-YRKFHGTDSA-N 1 0 458.518 2.086 50 0 biogenic JEAARO CCCc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000025139876 556180710 /nfs/dbraw/zinc/18/07/10/556180710.db2.gz HVUGINOENMJOCJ-NRFANRHFSA-N 1 0 466.648 2.012 50 0 JEAARO Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000017012341 556202324 /nfs/dbraw/zinc/20/23/24/556202324.db2.gz HCFPMDQKOOFQCA-UHFFFAOYSA-N 1 0 451.312 2.418 50 0 JEAARO COc1ccc(C(C)(C)C)cc1S(=O)(=O)N1CCN(c2nc(N3CCOCC3)cc(C)[nH+]2)CC1 ZINC000017012658 556202847 /nfs/dbraw/zinc/20/28/47/556202847.db2.gz AYIRCIWFTFXQJX-UHFFFAOYSA-N 1 0 489.642 2.439 50 0 JEAARO COc1ccc([C@H](CNC(=O)N2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)[NH+](C)C)cc1 ZINC000017121737 556219480 /nfs/dbraw/zinc/21/94/80/556219480.db2.gz IWEIEWMCKBKYCJ-FQEVSTJZSA-N 1 0 482.553 2.292 50 0 JEAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000013101726 556302375 /nfs/dbraw/zinc/30/23/75/556302375.db2.gz LTFFTXDINVKMPE-OAQYLSRUSA-N 1 0 485.606 2.249 50 0 JEAARO CCn1c(=O)c2ccccc2n(CC(=O)NC[C@@H](c2ccc(OC)cc2)[NH+]2CCCC2)c1=O ZINC000013114787 556320869 /nfs/dbraw/zinc/32/08/69/556320869.db2.gz QDZQQMXOMFMRNJ-QFIPXVFZSA-N 1 0 450.539 2.145 50 0 JEAARO CN(CC(=O)NCC1([NH+](C)C)CCCCCC1)S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000032703828 556472268 /nfs/dbraw/zinc/47/22/68/556472268.db2.gz PBGYPMCIKNHZFD-UHFFFAOYSA-N 1 0 453.605 2.239 50 0 JEAARO C[NH+](C)CCn1c(SCC(=O)Nc2ccc(S(C)(=O)=O)cc2)nc2ccccc2c1=O ZINC000032810088 556500312 /nfs/dbraw/zinc/50/03/12/556500312.db2.gz YMUYTGHLGFIQQW-UHFFFAOYSA-N 1 0 460.581 2.092 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(NC(=O)CC[NH+]2CCC(C(=O)Nc3ccccc3O)CC2)cc1 ZINC000032870915 556518307 /nfs/dbraw/zinc/51/83/07/556518307.db2.gz VNITXKPFWKNLHE-UHFFFAOYSA-N 1 0 474.583 2.322 50 0 JEAARO Cc1noc(CN2CCN(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)CC2)n1 ZINC000032927176 556544209 /nfs/dbraw/zinc/54/42/09/556544209.db2.gz IVSVJEBVZDBXJH-UHFFFAOYSA-N 1 0 489.624 2.457 50 0 JEAARO COC(=O)c1ccc2c(c1)[nH]c(=S)n(-c1ccc(C(=O)NCC[NH+]3CCCC3)cc1)c2=O ZINC000032959297 556576059 /nfs/dbraw/zinc/57/60/59/556576059.db2.gz VLHRQOAHQFDMQJ-UHFFFAOYSA-N 1 0 452.536 2.287 50 0 JEAARO Cc1ccccc1Cn1c(N2CC[NH+](Cc3ccccc3C)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000056952616 569593257 /nfs/dbraw/zinc/59/32/57/569593257.db2.gz CXVFSFSDCGTJQL-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000056978332 569593728 /nfs/dbraw/zinc/59/37/28/569593728.db2.gz XVKOGGWTNGAYRK-UHFFFAOYSA-N 1 0 478.984 2.458 50 0 JEAARO COc1ccc(S(=O)(=O)N[C@H](C(=O)Nc2ccc3oc(=O)n(CC[NH+](C)C)c3c2)C(C)C)cc1 ZINC000062577295 569611621 /nfs/dbraw/zinc/61/16/21/569611621.db2.gz ZHPASVWXXUQHGW-NRFANRHFSA-N 1 0 490.582 2.106 50 0 JEAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCC[N@H+](C)C1CCCCC1)C2 ZINC000064565524 569618897 /nfs/dbraw/zinc/61/88/97/569618897.db2.gz ZTTBXEBTJYPEJB-UHFFFAOYSA-N 1 0 486.661 2.092 50 0 JEAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NCC[NH+]4CCCC4)CC3)s2)cc1 ZINC000033024541 569619987 /nfs/dbraw/zinc/61/99/87/569619987.db2.gz OROZSZVOZGHNGD-UHFFFAOYSA-N 1 0 470.599 2.163 50 0 JEAARO CC[NH+](CC)CCNC(=O)CC1CCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)CC1 ZINC000033024931 569620470 /nfs/dbraw/zinc/62/04/70/569620470.db2.gz UCNPLASZYJKEAK-UHFFFAOYSA-N 1 0 472.615 2.491 50 0 JEAARO CC1CCN(C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025105 569650376 /nfs/dbraw/zinc/65/03/76/569650376.db2.gz KANQHWRRBFGTMD-UHFFFAOYSA-N 1 0 461.563 2.303 50 0 JEAARO CCCCN(C)C(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025128 569650397 /nfs/dbraw/zinc/65/03/97/569650397.db2.gz RGYSYPTYDVGJNN-UHFFFAOYSA-N 1 0 461.588 2.173 50 0 JEAARO CCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025102 569650421 /nfs/dbraw/zinc/65/04/21/569650421.db2.gz VMBYGOMBUBSWHR-UHFFFAOYSA-N 1 0 451.980 2.475 50 0 JEAARO CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1 ZINC000065025246 569650525 /nfs/dbraw/zinc/65/05/25/569650525.db2.gz ISSIYVKZSCZMFA-FQEVSTJZSA-N 1 0 487.626 2.324 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccccc3F)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025356 569650855 /nfs/dbraw/zinc/65/08/55/569650855.db2.gz WMPHQCHQTSZUPS-UHFFFAOYSA-N 1 0 483.544 2.298 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(OC)cc3)cnc2N2CC[NH2+]CC2)CC1 ZINC000065025429 569650870 /nfs/dbraw/zinc/65/08/70/569650870.db2.gz LQPFFXBNHFMRIK-UHFFFAOYSA-N 1 0 495.580 2.167 50 0 JEAARO O=S(=O)(c1ccc(Cl)cc1)N1CCC2(CC1)NCC[NH+]=C2NCc1ccc2c(c1)OCO2 ZINC000065074702 569657341 /nfs/dbraw/zinc/65/73/41/569657341.db2.gz VZFOARIHPMRAHE-UHFFFAOYSA-N 1 0 476.986 2.384 50 0 biogenic JEAARO Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCC[NH+]=C3NCc2ccc3c(c2)OCO3)c(C)c1 ZINC000065074806 569657459 /nfs/dbraw/zinc/65/74/59/569657459.db2.gz ZCRPQYKCVONOQH-UHFFFAOYSA-N 1 0 470.595 2.347 50 0 biogenic JEAARO Cc1ccc2oc(=O)n(Cc3noc(C(=O)NCCCN4CC[NH+](Cc5ccccc5)CC4)n3)c2c1 ZINC000065111768 569664625 /nfs/dbraw/zinc/66/46/25/569664625.db2.gz VIPWRCGNTWHRFP-UHFFFAOYSA-N 1 0 490.564 2.272 50 0 JEAARO C[NH+]1CCC(N2CCN(C(=O)CCC3CCN(c4cc(NC5CC5)ncn4)CC3)CC2)CC1 ZINC000065274288 569670146 /nfs/dbraw/zinc/67/01/46/569670146.db2.gz QFGUBWVXVIERDZ-UHFFFAOYSA-N 1 0 455.651 2.286 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(N4CCCCC4)n3)CC2)cc1 ZINC000065364659 569675475 /nfs/dbraw/zinc/67/54/75/569675475.db2.gz OMOZJCDMZMKBCJ-UHFFFAOYSA-N 1 0 458.588 2.245 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000067338783 569688309 /nfs/dbraw/zinc/68/83/09/569688309.db2.gz SKCLTLWDROTSNS-UHFFFAOYSA-N 1 0 458.584 2.484 50 0 JEAARO Cc1nn(C[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCc2ccccc21 ZINC000068837315 569692573 /nfs/dbraw/zinc/69/25/73/569692573.db2.gz PJKDOCJUXJZHFT-XMMPIXPASA-N 1 0 495.649 2.434 50 0 JEAARO Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000069978535 569694502 /nfs/dbraw/zinc/69/45/02/569694502.db2.gz XCIXNQGLSWOCGV-FYYLOGMGSA-N 1 0 459.635 2.302 50 0 JEAARO CN(C)C(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCCC1)C(=O)[C@@H]1CCCCN21 ZINC000035445579 569695669 /nfs/dbraw/zinc/69/56/69/569695669.db2.gz NNOKZXFSNQYVNF-NRFANRHFSA-N 1 0 455.603 2.086 50 0 JEAARO CN(C)S(=O)(=O)c1ccc(-c2nnc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)o2)cc1 ZINC000035527878 569699539 /nfs/dbraw/zinc/69/95/39/569699539.db2.gz FIYBIOLYCSCKDE-UHFFFAOYSA-N 1 0 469.567 2.381 50 0 JEAARO O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000072329733 569702576 /nfs/dbraw/zinc/70/25/76/569702576.db2.gz IGOPWWMNRAUWFZ-UHFFFAOYSA-N 1 0 494.552 2.269 50 0 JEAARO O=C(CN1N=C(c2nc(-c3ccc4c(c3)OCO4)no2)CCC1=O)N1CCC([NH+]2CCCCC2)CC1 ZINC000072329717 569702670 /nfs/dbraw/zinc/70/26/70/569702670.db2.gz RXAXLWYTZWYNSQ-UHFFFAOYSA-N 1 0 494.552 2.269 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2cc3cc(S(=O)(=O)N(CC)CC)ccc3n2C)CC1 ZINC000035561095 569704293 /nfs/dbraw/zinc/70/42/93/569704293.db2.gz KROFVVWPKIUBOE-UHFFFAOYSA-N 1 0 477.675 2.356 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000085648400 569712234 /nfs/dbraw/zinc/71/22/34/569712234.db2.gz ZSMGYQOCNJGDDS-UHFFFAOYSA-N 1 0 484.626 2.243 50 0 JEAARO O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CC[NH+](C2CCCCC2)CC1 ZINC000085651907 569713546 /nfs/dbraw/zinc/71/35/46/569713546.db2.gz YAAYDCPKXPUCAI-UHFFFAOYSA-N 1 0 492.667 2.324 50 0 JEAARO O=C(C1CCCC1)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926604 569729884 /nfs/dbraw/zinc/72/98/84/569729884.db2.gz SHFLWNQMBXSFPJ-UHFFFAOYSA-N 1 0 492.668 2.359 50 0 JEAARO Cc1cccc(C(=O)N2CCC3(CC2)OC[C@H](C(=O)NCC[NH+](C)C)N3C(=O)c2ccccc2)c1 ZINC000035986882 569743124 /nfs/dbraw/zinc/74/31/24/569743124.db2.gz PGAOJOBFHGSABV-HSZRJFAPSA-N 1 0 478.593 2.146 50 0 JEAARO Cc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)c2cccc(F)c2)CC3)c1 ZINC000035987049 569743223 /nfs/dbraw/zinc/74/32/23/569743223.db2.gz HYRLHURJELSUCR-QHCPKHFHSA-N 1 0 496.583 2.285 50 0 JEAARO O=C1C[C@@H](N2CCC([NH+]3CCN(c4ccc(F)cc4)CC3)CC2)C(=O)N1c1ccc2c(c1)OCO2 ZINC000100191408 569755063 /nfs/dbraw/zinc/75/50/63/569755063.db2.gz HTJGHVARIQKJNF-JOCHJYFZSA-N 1 0 480.540 2.473 50 0 JEAARO C[N@@H+]1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@H](c2ccccc2)C1 ZINC000036394224 569774782 /nfs/dbraw/zinc/77/47/82/569774782.db2.gz INRCNXQHAVBQKT-RTWAWAEBSA-N 1 0 476.668 2.254 50 0 JEAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NC1CCCC1)N(C)C2=O ZINC000037447381 569791139 /nfs/dbraw/zinc/79/11/39/569791139.db2.gz PYUHBOVCNWMLPJ-CLOONOSVSA-N 1 0 472.634 2.171 50 0 JEAARO Cc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCCC2)C(=O)CO3)c1 ZINC000037513020 569792622 /nfs/dbraw/zinc/79/26/22/569792622.db2.gz BHCMPVSRPZAQNP-UHFFFAOYSA-N 1 0 451.523 2.194 50 0 JEAARO COc1cc2c(cc1OC)C[N@H+](Cc1coc(=O)c(CN3CC[NH+](C4CCOCC4)CC3)c1[O-])CC2 ZINC000101374230 569794993 /nfs/dbraw/zinc/79/49/93/569794993.db2.gz XQTLNLPYZHEKEG-UHFFFAOYSA-N 1 0 499.608 2.218 50 0 JEAARO CCOC(=O)c1ccc(N2N=C(C)[C@@]3(Cc4ccccc4N4CC[N@H+](CCO)C[C@H]43)C2=O)cc1 ZINC000103405546 569834941 /nfs/dbraw/zinc/83/49/41/569834941.db2.gz WKASDSXNYOGNGL-JYFHCDHNSA-N 1 0 462.550 2.311 50 0 JEAARO Cc1ccc(NC(=O)NC[C@H]2CCCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000106763749 569855663 /nfs/dbraw/zinc/85/56/63/569855663.db2.gz XCIXNQGLSWOCGV-GGAORHGYSA-N 1 0 459.635 2.302 50 0 JEAARO CCCC(=O)OC[C@H](O)CN(CCOC)Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H](C)C3 ZINC000230092145 570044732 /nfs/dbraw/zinc/04/47/32/570044732.db2.gz DAGNRSDPBQCPNC-LSDHHAIUSA-N 1 0 451.589 2.262 50 0 JEAARO NC(=O)COc1ccc(CNC(=O)CN2CCC[C@@H]2[C@H]2CCC[N@@H+]2Cc2ccccc2)cc1 ZINC000239762517 570052787 /nfs/dbraw/zinc/05/27/87/570052787.db2.gz CLVODYMUIWMJCQ-DNQXCXABSA-N 1 0 450.583 2.296 50 0 JEAARO C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000245237301 570057256 /nfs/dbraw/zinc/05/72/56/570057256.db2.gz IPIKQZAKCBJNOY-UZLBHIALSA-N 1 0 459.568 2.462 50 0 JEAARO CSCC[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@H]2C(=O)N(c3ccc(NC(C)=O)cc3)C(=O)[C@@H]12 ZINC000245238038 570057388 /nfs/dbraw/zinc/05/73/88/570057388.db2.gz DEFJFUFALZXFTQ-MGPQRACWSA-N 1 0 478.574 2.347 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cc1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1 ZINC000245311918 570063572 /nfs/dbraw/zinc/06/35/72/570063572.db2.gz QQFRMODHHSIURK-UXPWSPDFSA-N 1 0 464.657 2.290 50 0 JEAARO CN(C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)C(=O)CC[C@@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000253412367 570097996 /nfs/dbraw/zinc/09/79/96/570097996.db2.gz QTKJNZQCSRJJJG-SLFFLAALSA-N 1 0 470.570 2.339 50 0 biogenic JEAARO COc1cccc([C@@]2(CC(=O)N(Cc3c(C)nn(C)c3C)C(C)C)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299759564 570174561 /nfs/dbraw/zinc/17/45/61/570174561.db2.gz ORMRASJMEQWOMK-MHZLTWQESA-N 1 0 497.640 2.431 50 0 JEAARO CCS(=O)(=O)Nc1cccc(N2CCC([NH2+]C[C@@H](O)COc3cccc(OC)c3)CC2)c1 ZINC000299785094 570176637 /nfs/dbraw/zinc/17/66/37/570176637.db2.gz QJGQCQZEVRFERR-OAQYLSRUSA-N 1 0 463.600 2.455 50 0 JEAARO COc1ccc(CCN2C(=O)N[C@H](CCC(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@@H]34)C2=O)cc1 ZINC000334159472 570184587 /nfs/dbraw/zinc/18/45/87/570184587.db2.gz BTHXAPUXVRAWKI-NNWRFLSQSA-N 1 0 456.587 2.319 50 0 JEAARO CC[NH+](CC)CCNC(=O)c1sc2ncn(CC(=O)N3C[C@H](C)C[C@@H](C)C3)c(=O)c2c1C ZINC000002926742 194171834 /nfs/dbraw/zinc/17/18/34/194171834.db2.gz YPSQONROKCTCIC-HZPDHXFCSA-N 1 0 461.632 2.343 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2ccc(NC3=N[C@@H]4CS(=O)(=O)C[C@@H]4S3)cc2)CC1 ZINC000002959054 194180771 /nfs/dbraw/zinc/18/07/71/194180771.db2.gz XQJWGVJDRBSCRF-MOPGFXCFSA-N 1 0 450.630 2.219 50 0 JEAARO Cc1cc(=O)nc2c3ccccc3n(CC(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)n21 ZINC000002947725 194176305 /nfs/dbraw/zinc/17/63/05/194176305.db2.gz BZSVIEGIVJMAKG-UHFFFAOYSA-N 1 0 464.614 2.414 50 0 JEAARO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000003049260 194218411 /nfs/dbraw/zinc/21/84/11/194218411.db2.gz OBKVZSWUWFNDGZ-UHFFFAOYSA-N 1 0 494.617 2.491 50 0 JEAARO C[NH+](C)CCCn1c(SCC(=O)N2CC(=O)Nc3ccccc32)nc2ccccc2c1=O ZINC000003442162 194325616 /nfs/dbraw/zinc/32/56/16/194325616.db2.gz PGMXKFSHQDHIFQ-UHFFFAOYSA-N 1 0 451.552 2.426 50 0 JEAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)CC1 ZINC000009798427 194969690 /nfs/dbraw/zinc/96/96/90/194969690.db2.gz TUJMOQYZJNYSQG-UHFFFAOYSA-N 1 0 498.649 2.455 50 0 JEAARO C[C@@H]1C[NH+](CCCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)CCC4)CC2)C[C@@H](C)O1 ZINC000012765706 195113462 /nfs/dbraw/zinc/11/34/62/195113462.db2.gz UKVWFXOCFMPDIN-RTBURBONSA-N 1 0 463.644 2.192 50 0 JEAARO CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N2CCC[N@H+](Cc3ccc(C)cc3)CC2)cc1 ZINC000012779211 195123173 /nfs/dbraw/zinc/12/31/73/195123173.db2.gz AAZREDPBRXPJNX-IBGZPJMESA-N 1 0 472.611 2.355 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccccc3)CC2)=[NH+][C@@H]1c1ccc(O)c(OCC)c1 ZINC000020649648 195195605 /nfs/dbraw/zinc/19/56/05/195195605.db2.gz SWFARLVAVGTGDX-XZOQPEGZSA-N 1 0 480.565 2.315 50 0 JEAARO Cc1c(C)n(CCC[NH+]2CCOCC2)c2ncn3nc(CN4C(=O)c5ccccc5C4=O)nc3c12 ZINC000020621949 195190417 /nfs/dbraw/zinc/19/04/17/195190417.db2.gz LLEMPZIDQLCQSG-UHFFFAOYSA-N 1 0 473.537 2.214 50 0 JEAARO COc1ccc(-c2coc3cc(OCCN4CC[NH+](CCO)CC4)ccc3c2=O)cc1OC ZINC000020624017 195190721 /nfs/dbraw/zinc/19/07/21/195190721.db2.gz WTDWFHKEWJKIMX-UHFFFAOYSA-N 1 0 454.523 2.466 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cccc2C ZINC000020756628 195215801 /nfs/dbraw/zinc/21/58/01/195215801.db2.gz XNWKQKJBUVKJBT-RRHHDSEZSA-N 1 0 472.545 2.476 50 0 biogenic JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000020757003 195216208 /nfs/dbraw/zinc/21/62/08/195216208.db2.gz KAMZZEXAJMOTQQ-RRHHDSEZSA-N 1 0 472.545 2.394 50 0 biogenic JEAARO O=C1Nc2ccccc2[C@]12[NH2+][C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12 ZINC000020758544 195216838 /nfs/dbraw/zinc/21/68/38/195216838.db2.gz MEFZBYYTEFJSPO-KXFRMMEESA-N 1 0 470.529 2.310 50 0 biogenic JEAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CCNC(=O)COc3ccccc3)n2CC1 ZINC000020912816 195246160 /nfs/dbraw/zinc/24/61/60/195246160.db2.gz DTRILZBXRCSDSL-UHFFFAOYSA-N 1 0 495.580 2.100 50 0 JEAARO CC[NH+]1CCN(CCNC(=O)CCC(=O)N2Cc3cccc(OC)c3Oc3ncccc32)CC1 ZINC000020944325 195256364 /nfs/dbraw/zinc/25/63/64/195256364.db2.gz HYPSXQWFBDBGLR-UHFFFAOYSA-N 1 0 467.570 2.263 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCC[N@@H+](C)Cc1ccccc1 ZINC000021022407 195267777 /nfs/dbraw/zinc/26/77/77/195267777.db2.gz PTTCNJVPYYDSSB-VWLOTQADSA-N 1 0 498.649 2.387 50 0 JEAARO CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000021052373 195272912 /nfs/dbraw/zinc/27/29/12/195272912.db2.gz SKSGBZQQOPYMTO-NRFANRHFSA-N 1 0 464.657 2.380 50 0 JEAARO CCCc1cc(=O)n2nc(N(C)CC(=O)NCCC[N@@H+]3CCc4ccccc4C3)sc2n1 ZINC000021165560 195288859 /nfs/dbraw/zinc/28/88/59/195288859.db2.gz OXRFHAHDGBAICN-UHFFFAOYSA-N 1 0 454.600 2.104 50 0 JEAARO CCCc1cc(=O)n2nc(N(C)CC(=O)NC3CC[NH+](Cc4ccccc4)CC3)sc2n1 ZINC000021165435 195288890 /nfs/dbraw/zinc/28/88/90/195288890.db2.gz ICOUCGCSOLUZBA-UHFFFAOYSA-N 1 0 454.600 2.321 50 0 JEAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)c1ccc(CN2CC(=O)N3CCC[C@H]3C2=O)cc1 ZINC000021527228 195305693 /nfs/dbraw/zinc/30/56/93/195305693.db2.gz PAQADWOOGDWQPV-VWLOTQADSA-N 1 0 495.668 2.090 50 0 JEAARO C=C1C(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913663 195331285 /nfs/dbraw/zinc/33/12/85/195331285.db2.gz FBTKGIUFDSSDDD-UHFFFAOYSA-N 1 0 474.627 2.482 50 0 JEAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCCN4CC[NH+](CC)CC4)C3)ccc21 ZINC000021938098 195337796 /nfs/dbraw/zinc/33/77/96/195337796.db2.gz OJZDOEBCOVTRSZ-QFIPXVFZSA-N 1 0 489.686 2.206 50 0 JEAARO CCOC(=O)CCN(C[C@@H]1CCC[N@@H+]1CC)C(=O)c1ccc(N2CCCS2(=O)=O)cc1 ZINC000058157272 195367525 /nfs/dbraw/zinc/36/75/25/195367525.db2.gz XROFNWYYUJOBFW-FQEVSTJZSA-N 1 0 451.589 2.106 50 0 JEAARO CCCCn1c(N)c(N(CC)C(=O)C[NH2+]C2(c3ccc(OC)cc3)CCCC2)c(=O)[nH]c1=O ZINC000058202291 195373099 /nfs/dbraw/zinc/37/30/99/195373099.db2.gz XIKKISKCHFVPMZ-UHFFFAOYSA-N 1 0 457.575 2.340 50 0 JEAARO CS(=O)(=O)Nc1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)ccc1N1CC[NH2+]CC1 ZINC000096495050 130106752 /nfs/dbraw/zinc/10/67/52/130106752.db2.gz JTYDJSUWASTHHD-UHFFFAOYSA-N 1 0 478.018 2.084 50 0 JEAARO CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033419 519443699 /nfs/dbraw/zinc/44/36/99/519443699.db2.gz LZRHTXJFXBFBDE-UHFFFAOYSA-N 1 0 499.681 2.483 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)CN2c3cc(-c4cn(C)c5ccccc45)nn3CCC2=O)CC1 ZINC000021645672 519857428 /nfs/dbraw/zinc/85/74/28/519857428.db2.gz VJUGIXLPTOLBMF-UHFFFAOYSA-N 1 0 491.640 2.312 50 0 JEAARO CCOC(=O)C1CCN(C(=O)c2cc(NC(=O)c3ccc(C)cc3)cnc2N2CC[NH2+]CC2)CC1 ZINC000035514081 520569516 /nfs/dbraw/zinc/56/95/16/520569516.db2.gz HYTAXWIKLTUMCO-UHFFFAOYSA-N 1 0 479.581 2.467 50 0 JEAARO CC[NH+](CC)CCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccccc3)s2)C1 ZINC000033263386 520616558 /nfs/dbraw/zinc/61/65/58/520616558.db2.gz HVCUVPJQUAOXMM-QGZVFWFLSA-N 1 0 472.615 2.491 50 0 JEAARO CC[NH+](CC)CCCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)nnn3C(C)C)C1 ZINC000033262741 520618142 /nfs/dbraw/zinc/61/81/42/520618142.db2.gz MZJIHJNJABHXSD-SFHVURJKSA-N 1 0 464.636 2.261 50 0 JEAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1)C(=O)C1CC1 ZINC000036069285 520641668 /nfs/dbraw/zinc/64/16/68/520641668.db2.gz SAZXNEXNNZRXDY-UHFFFAOYSA-N 1 0 464.614 2.373 50 0 JEAARO CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1 ZINC000036256352 520679915 /nfs/dbraw/zinc/67/99/15/520679915.db2.gz ODMFDFIKEXOANV-DEOSSOPVSA-N 1 0 474.646 2.478 50 0 JEAARO CC1CC[NH+](CCCNC(=O)c2cc(S(=O)(=O)NCCCN3CCCC3=O)ccc2Cl)CC1 ZINC000014231166 521006949 /nfs/dbraw/zinc/00/69/49/521006949.db2.gz VVADLDYAZNZVEJ-UHFFFAOYSA-N 1 0 499.077 2.483 50 0 JEAARO CCN1C(=O)c2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000033249954 521536765 /nfs/dbraw/zinc/53/67/65/521536765.db2.gz WBCDWGGKGWFKJI-SANMLTNESA-N 1 0 484.645 2.267 50 0 JEAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000008595756 521647125 /nfs/dbraw/zinc/64/71/25/521647125.db2.gz LZFMYDPROYWYBO-MRXNPFEDSA-N 1 0 453.634 2.330 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)CC1 ZINC000033315271 521681057 /nfs/dbraw/zinc/68/10/57/521681057.db2.gz WPGZZTQRRLGKTK-FQEVSTJZSA-N 1 0 459.664 2.306 50 0 JEAARO CCCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877750 521702851 /nfs/dbraw/zinc/70/28/51/521702851.db2.gz GGMALDOVGOSMLV-RUZDIDTESA-N 1 0 472.634 2.172 50 0 JEAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[N@H+](C)C3CCCCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946529 523096927 /nfs/dbraw/zinc/09/69/27/523096927.db2.gz TYFHHZIBPWYXQW-UHFFFAOYSA-N 1 0 495.584 2.157 50 0 JEAARO COC(=O)[C@@H]1CCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](CC1=CC[C@H]3C[C@@H]1C3(C)C)CC2 ZINC000014962569 523693404 /nfs/dbraw/zinc/69/34/04/523693404.db2.gz HHRGCDYUDRNRDG-ZJOUEHCJSA-N 1 0 483.609 2.485 50 0 JEAARO COCCN1C(=O)N(CCCc2cccnc2)C(=O)C12CC[NH+](Cc1ccc(OCCO)cc1)CC2 ZINC000014742500 523800938 /nfs/dbraw/zinc/80/09/38/523800938.db2.gz IKIOOYCFGKHKPA-UHFFFAOYSA-N 1 0 496.608 2.331 50 0 JEAARO C[NH+]1CCN(CCCNC(=O)CCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000033062156 523896787 /nfs/dbraw/zinc/89/67/87/523896787.db2.gz RSTMEZJMAUEATM-UHFFFAOYSA-N 1 0 450.996 2.130 50 0 JEAARO C[NH+]1CCN(CCNC(=O)C2CCN(c3ccc4nnc(-c5ccc(Cl)cc5)n4n3)CC2)CC1 ZINC000033260176 523901418 /nfs/dbraw/zinc/90/14/18/523901418.db2.gz AMSVJOUJOIFSRM-UHFFFAOYSA-N 1 0 483.020 2.025 50 0 JEAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Br)cc2)c1 ZINC000033034075 523925146 /nfs/dbraw/zinc/92/51/46/523925146.db2.gz RXQXTRSYWWAGNJ-UHFFFAOYSA-N 1 0 497.415 2.036 50 0 JEAARO COc1ccc(CCn2c(C)cn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)cc1OC ZINC000008706317 523986137 /nfs/dbraw/zinc/98/61/37/523986137.db2.gz FRSFAQPQTHLHRQ-UHFFFAOYSA-N 1 0 494.596 2.204 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc(CNC(=O)Cc4cccc(F)c4)n3CC2)c(OC)c1OC ZINC000014964977 524039815 /nfs/dbraw/zinc/03/98/15/524039815.db2.gz DXCABJRBJVHNCA-UHFFFAOYSA-N 1 0 483.544 2.360 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N3CC[NH+]([C@@H]4CCc5ccccc5C4)CC3)CC(=O)N(C)C2=O)c1 ZINC000014989420 524138263 /nfs/dbraw/zinc/13/82/63/524138263.db2.gz KXFQPBGLZMYRJB-LXFBAYGMSA-N 1 0 475.589 2.414 50 0 JEAARO Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)C3CCN(c4nc5cccnc5n(C)c4=O)CC3)C2)cc1 ZINC000033259104 524471779 /nfs/dbraw/zinc/47/17/79/524471779.db2.gz NXFKXLVAYDXSEQ-OAQYLSRUSA-N 1 0 474.609 2.492 50 0 JEAARO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+](C)C)nn(-c3ccc(C)c(Cl)c3)c2=O)c1 ZINC000036089164 524489445 /nfs/dbraw/zinc/48/94/45/524489445.db2.gz NIDVTTCKNPSMBG-UHFFFAOYSA-N 1 0 455.946 2.004 50 0 JEAARO C[C@@H]1C[N@@H+](CCCNC(=O)CN2CCCN(c3ccc(C(F)(F)F)cn3)CC2)C[C@H](C)O1 ZINC000048353975 524946153 /nfs/dbraw/zinc/94/61/53/524946153.db2.gz KDKUKWWJEXMPEV-HDICACEKSA-N 1 0 457.541 2.228 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCN(C(=O)NCC3([NH+](C)C)CCCCCC3)CC2)cc1 ZINC000026253236 525034661 /nfs/dbraw/zinc/03/46/61/525034661.db2.gz OYQPZRCLUIKDFD-UHFFFAOYSA-N 1 0 452.621 2.366 50 0 JEAARO Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)[nH+]1 ZINC000064977954 525085984 /nfs/dbraw/zinc/08/59/84/525085984.db2.gz MJCVJHDNGKDWHZ-UHFFFAOYSA-N 1 0 453.568 2.286 50 0 JEAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NC[C@H]2CCCO2)ccc1N1CC[NH2+]CC1 ZINC000033033707 525332323 /nfs/dbraw/zinc/33/23/23/525332323.db2.gz VAJKVUAZDUNOQT-LJQANCHMSA-N 1 0 458.584 2.114 50 0 JEAARO Cc1ccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3ccccc3Cl)c2=O)cc1C ZINC000036086473 525924834 /nfs/dbraw/zinc/92/48/34/525924834.db2.gz OLKOBCCMUCGZEU-UHFFFAOYSA-N 1 0 455.946 2.004 50 0 JEAARO C[C@H](c1ccccc1)[N@@H+]1CC[C@H](CNC(=O)CCc2nnc3ccc(N4CCN(C)CC4)nn32)C1 ZINC000036155556 526098705 /nfs/dbraw/zinc/09/87/05/526098705.db2.gz WNGAMVAVQLBYSK-NHCUHLMSSA-N 1 0 476.629 2.008 50 0 JEAARO O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 ZINC000036255072 526306970 /nfs/dbraw/zinc/30/69/70/526306970.db2.gz UQJLUDWLRXQSAM-DEOSSOPVSA-N 1 0 470.614 2.334 50 0 JEAARO O=C(CN(Cc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000045974829 526699122 /nfs/dbraw/zinc/69/91/22/526699122.db2.gz OYWNQRQURRYRGZ-UHFFFAOYSA-N 1 0 452.374 2.072 50 0 JEAARO O=C(COc1ccc(N2CCN(c3ccccn3)CC2)nn1)N[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014972869 526963116 /nfs/dbraw/zinc/96/31/16/526963116.db2.gz CCVPDMADBBWCOE-QHCPKHFHSA-N 1 0 487.608 2.358 50 0 JEAARO O=C(N[C@H]1CCCCNC1=O)c1ccc(N2CCC([NH2+]CCOc3cccnc3)CC2)cc1 ZINC000012242730 527021006 /nfs/dbraw/zinc/02/10/06/527021006.db2.gz YHELFLFHDWIJDD-QHCPKHFHSA-N 1 0 451.571 2.118 50 0 JEAARO Cn1c(=O)c(N2CCC[C@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)nc2cccnc21 ZINC000033259597 527022861 /nfs/dbraw/zinc/02/28/61/527022861.db2.gz NJLJKKYYFMLQRI-NRFANRHFSA-N 1 0 495.672 2.002 50 0 JEAARO O=C(NCC1([NH+]2CCCCC2)CCCCC1)c1cccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)c1 ZINC000023296613 527570763 /nfs/dbraw/zinc/57/07/63/527570763.db2.gz WKDLGKBNIVKHDC-HXUWFJFHSA-N 1 0 497.683 2.071 50 0 JEAARO CN(C1CCCCC1)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCC[NH+]1CCCC1)cn2C ZINC000006578031 554553825 /nfs/dbraw/zinc/55/38/25/554553825.db2.gz GGIUENGWBLSEIV-UHFFFAOYSA-N 1 0 474.627 2.317 50 0 JEAARO CSCC[C@H](NC(=O)c1ccc(Br)o1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000009059834 554878573 /nfs/dbraw/zinc/87/85/73/554878573.db2.gz YCSGZMBRTNDCDG-AWEZNQCLSA-N 1 0 496.431 2.280 50 0 JEAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CCC(N)=O)[NH2+][C@@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000009129672 554928375 /nfs/dbraw/zinc/92/83/75/554928375.db2.gz UOSBFLCOZVZEOR-ZCWUUALQSA-N 1 0 466.538 2.350 50 0 JEAARO CCOC(=O)C1=C(O)NC(N2CCN(c3cccc(OC)c3)CC2)=[NH+][C@H]1c1ccc(OC)cc1 ZINC000009191968 554964512 /nfs/dbraw/zinc/96/45/12/554964512.db2.gz JPCHLXJYDXZARK-VXKWHMMOSA-N 1 0 466.538 2.232 50 0 JEAARO COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4C[C@@H](C)C[C@H](C)C4)ncn3n2)cc1 ZINC000009287271 555060952 /nfs/dbraw/zinc/06/09/52/555060952.db2.gz YFXDGPCITXGCJH-ROUUACIJSA-N 1 0 452.559 2.051 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1 ZINC000009287860 555061266 /nfs/dbraw/zinc/06/12/66/555061266.db2.gz XUDCJMPXUNYWAN-HSZRJFAPSA-N 1 0 482.556 2.436 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc2C[C@H]1C ZINC000009397154 555160115 /nfs/dbraw/zinc/16/01/15/555160115.db2.gz HSMATGJGNVTBJR-LJQANCHMSA-N 1 0 490.670 2.377 50 0 JEAARO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc2)[NH+](C)C)cc1 ZINC000009713898 555441558 /nfs/dbraw/zinc/44/15/58/555441558.db2.gz VFBPGRWUKHVDOV-UNMCSNQZSA-N 1 0 461.584 2.185 50 0 JEAARO Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3ccc(F)cc3)CC2)cc1 ZINC000009714336 555443201 /nfs/dbraw/zinc/44/32/01/555443201.db2.gz ZACDUPHRLNLMNT-UHFFFAOYSA-N 1 0 462.529 2.241 50 0 JEAARO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000009714498 555443883 /nfs/dbraw/zinc/44/38/83/555443883.db2.gz LIRZHPOMKBAJQD-UHFFFAOYSA-N 1 0 458.566 2.031 50 0 JEAARO CC[NH+]1CCN(c2ccc(NC(=O)c3ccc(NC(=O)CSc4nnnn4C)cc3)cc2)CC1 ZINC000009716859 555450615 /nfs/dbraw/zinc/45/06/15/555450615.db2.gz BDJNRBHFGCYNRK-UHFFFAOYSA-N 1 0 480.598 2.335 50 0 JEAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCC[N@@H+](C)Cc1ccccc1 ZINC000009742142 555473640 /nfs/dbraw/zinc/47/36/40/555473640.db2.gz HEIOHUQQASDVHN-RUZDIDTESA-N 1 0 498.649 2.387 50 0 JEAARO Cc1sc2ncn(CC(=O)NCCCC(=O)NCCC[NH+]3C[C@@H](C)C[C@H](C)C3)c(=O)c2c1C ZINC000009775740 555492929 /nfs/dbraw/zinc/49/29/29/555492929.db2.gz MGPMWKVMKRALBK-IRXDYDNUSA-N 1 0 475.659 2.455 50 0 JEAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1cc3ccccc3o1)CC2 ZINC000019851795 555511271 /nfs/dbraw/zinc/51/12/71/555511271.db2.gz QTZLLEJGPUQDNQ-QGZVFWFLSA-N 1 0 479.533 2.297 50 0 JEAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4nc(C)cc(C)n4)CC3)C2=O)cc1 ZINC000019890275 555529860 /nfs/dbraw/zinc/52/98/60/555529860.db2.gz HDCQKNAFXGODBQ-HXUWFJFHSA-N 1 0 451.527 2.161 50 0 JEAARO C[N@H+](CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1)Cc1ccccc1 ZINC000009838282 555542562 /nfs/dbraw/zinc/54/25/62/555542562.db2.gz DBKCDCJRFDPDPR-SFHVURJKSA-N 1 0 473.624 2.340 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccnc2)CC1 ZINC000020113826 555651455 /nfs/dbraw/zinc/65/14/55/555651455.db2.gz HTGMPIALWLDVBS-LOSJGSFVSA-N 1 0 495.624 2.153 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(CCc2ccccc2)c3=O)CC1 ZINC000020117028 555654621 /nfs/dbraw/zinc/65/46/21/555654621.db2.gz LPTWFLCCXKIICN-UHFFFAOYSA-N 1 0 477.609 2.080 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)N[C@H]1CC[N@H+](Cc3ccccc3)C1)n2C ZINC000014043266 555674761 /nfs/dbraw/zinc/67/47/61/555674761.db2.gz NMLHLMNPQUKAHO-IBGZPJMESA-N 1 0 469.611 2.147 50 0 JEAARO O=C(C1CCC1)N1CCc2cc(S(=O)(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)ccc21 ZINC000020209357 555701874 /nfs/dbraw/zinc/70/18/74/555701874.db2.gz MBGWNYMFLAQHFB-UHFFFAOYSA-N 1 0 482.650 2.472 50 0 JEAARO CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCC[N@H+](C)Cc3ccccc3)C(C)C)ccc21 ZINC000020232166 555722126 /nfs/dbraw/zinc/72/21/26/555722126.db2.gz LINSHGRKOWCPLG-DEOSSOPVSA-N 1 0 486.638 2.147 50 0 JEAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3cccc(F)c3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000020235488 555727969 /nfs/dbraw/zinc/72/79/69/555727969.db2.gz XWEOJSSIAJTPPS-HSZRJFAPSA-N 1 0 468.573 2.373 50 0 JEAARO O=C(C[NH+]1CCC([C@H](O)c2ccccc2)CC1)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000014246063 555748845 /nfs/dbraw/zinc/74/88/45/555748845.db2.gz WHPDFDRRTBTPDD-HHHXNRCGSA-N 1 0 497.661 2.454 50 0 JEAARO O=C(NCCC[N@@H+]1CCc2ccccc2C1)[C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000020533026 555804272 /nfs/dbraw/zinc/80/42/72/555804272.db2.gz YXRYXKHEBYGXDD-QHCPKHFHSA-N 1 0 462.660 2.384 50 0 JEAARO COc1ccc(C[N@H+]2C[C@H](C(=O)Nc3ccc4c(c3)CCC4)C[C@H](C(=O)NCCO)C2)cc1OC ZINC000014530424 555816992 /nfs/dbraw/zinc/81/69/92/555816992.db2.gz DPOMOASPIJLJLZ-FCHUYYIVSA-N 1 0 481.593 2.378 50 0 JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020567022 555821156 /nfs/dbraw/zinc/82/11/56/555821156.db2.gz DVKQFYMCZUTXCZ-MTXNFPGFSA-N 1 0 469.925 2.045 50 0 JEAARO COc1cccc([C@@]2(CC(=O)N(C)Cc3ccc(OC)c(OC)c3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000011812881 555828451 /nfs/dbraw/zinc/82/84/51/555828451.db2.gz QKIOZKIQPVBRGU-HHHXNRCGSA-N 1 0 497.592 2.319 50 0 JEAARO Cc1c(C(=O)NCC(C)(C)C[NH+](C)C)sc2ncnc(NC[C@H]3CCS(=O)(=O)C3)c12 ZINC000011880546 555848684 /nfs/dbraw/zinc/84/86/84/555848684.db2.gz TZAJJPDOEAEILF-CQSZACIVSA-N 1 0 453.634 2.164 50 0 JEAARO COc1cccc(C(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)c1 ZINC000011972611 555874498 /nfs/dbraw/zinc/87/44/98/555874498.db2.gz JLMQCKBXKTXBNB-QHCPKHFHSA-N 1 0 480.609 2.242 50 0 JEAARO CCN(CC)S(=O)(=O)N1CCC(C2CC[NH+]([C@H]3CC(=O)N(c4ccccc4)C3=O)CC2)CC1 ZINC000015084362 555874570 /nfs/dbraw/zinc/87/45/70/555874570.db2.gz BOLRKEWEHRDKBX-QFIPXVFZSA-N 1 0 476.643 2.329 50 0 JEAARO COc1ccc(C(=O)CCC(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012042173 555894760 /nfs/dbraw/zinc/89/47/60/555894760.db2.gz LTAIKBQOGMOARR-OAQYLSRUSA-N 1 0 498.628 2.100 50 0 JEAARO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)cc1OC ZINC000015671281 555928102 /nfs/dbraw/zinc/92/81/02/555928102.db2.gz CLMKQUZICVGMDG-UHFFFAOYSA-N 1 0 461.588 2.303 50 0 JEAARO Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCCC[NH+]4CCCCCC4)cc3C(=O)N2C)cc1 ZINC000015723829 555958732 /nfs/dbraw/zinc/95/87/32/555958732.db2.gz PPEZTCPWEKDYMR-MHZLTWQESA-N 1 0 494.640 2.348 50 0 JEAARO C[C@H]1CSc2ccc(S(=O)(=O)N3CCC([N@H+](C)CCCN4CCOCC4)CC3)cc2NC1=O ZINC000015731131 555973942 /nfs/dbraw/zinc/97/39/42/555973942.db2.gz AURMMCVLQRIRDO-SFHVURJKSA-N 1 0 496.699 2.174 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(ccn4C)c3)C2)CC1 ZINC000022937910 555991085 /nfs/dbraw/zinc/99/10/85/555991085.db2.gz HOVWWJOQBNWPOI-QFIPXVFZSA-N 1 0 489.686 2.113 50 0 JEAARO COc1ccc2cc(C(=O)N3CCC([C@H](C)C(=O)NCCCN4CC[NH+](C)CC4)CC3)[nH]c2c1 ZINC000022938624 555992337 /nfs/dbraw/zinc/99/23/37/555992337.db2.gz OGBHJQGESYWXBM-IBGZPJMESA-N 1 0 469.630 2.419 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)N1CC[NH+](C3CCCCC3)CC1)N2C(C)=O ZINC000015775909 555994955 /nfs/dbraw/zinc/99/49/55/555994955.db2.gz WUBABJVEIGVNDR-DEOSSOPVSA-N 1 0 490.670 2.472 50 0 JEAARO CCN(C(=O)C[NH+]1CCC(Cc2ccccc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012531907 556002060 /nfs/dbraw/zinc/00/20/60/556002060.db2.gz FDXXCXGCYMTCIA-UHFFFAOYSA-N 1 0 475.593 2.475 50 0 JEAARO COC(=O)[C@@H]1CCCCN1C(=O)c1c(OC)cc(=O)n2c1CC[N@H+](Cc1ccc(C)s1)CC2 ZINC000023130099 556019314 /nfs/dbraw/zinc/01/93/14/556019314.db2.gz DZFVUYIKRKDSGC-IBGZPJMESA-N 1 0 473.595 2.453 50 0 JEAARO COc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)c(OC)c1 ZINC000023337649 556047112 /nfs/dbraw/zinc/04/71/12/556047112.db2.gz IOZNNQMNWQFYKQ-UHFFFAOYSA-N 1 0 453.518 2.465 50 0 JEAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(C(C)(C)C)cc4)CC3)nn2)CC1 ZINC000015882348 556056235 /nfs/dbraw/zinc/05/62/35/556056235.db2.gz DWMSEEBWPVIGRK-UHFFFAOYSA-N 1 0 472.659 2.427 50 0 JEAARO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)c1ccc(F)cc1 ZINC000012567451 556066544 /nfs/dbraw/zinc/06/65/44/556066544.db2.gz YCNZWFTUJSFQFH-QGZVFWFLSA-N 1 0 477.558 2.171 50 0 JEAARO O=C(CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000023563412 556078828 /nfs/dbraw/zinc/07/88/28/556078828.db2.gz WQLQCMACHKZPDY-QGZVFWFLSA-N 1 0 492.605 2.175 50 0 JEAARO O=C(C1CCN([C@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023805429 556088856 /nfs/dbraw/zinc/08/88/56/556088856.db2.gz ZRJQFKCYNKEBHI-QHCPKHFHSA-N 1 0 455.624 2.383 50 0 JEAARO O=C(C1CCN([C@@H]2CCS(=O)(=O)C2)CC1)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000023805427 556088972 /nfs/dbraw/zinc/08/89/72/556088972.db2.gz ZRJQFKCYNKEBHI-HSZRJFAPSA-N 1 0 455.624 2.383 50 0 JEAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000015970359 556096300 /nfs/dbraw/zinc/09/63/00/556096300.db2.gz ZRQRINDWSNDLFI-ZDQHKECQSA-N 1 0 478.936 2.431 50 0 biogenic JEAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016025240 556116062 /nfs/dbraw/zinc/11/60/62/556116062.db2.gz PZBBIBNGFNMMLT-MSZDEVHKSA-N 1 0 476.508 2.307 50 0 JEAARO Cc1cc(Br)ccc1NC(=O)CNC(=O)NCc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012985221 556179048 /nfs/dbraw/zinc/17/90/48/556179048.db2.gz OETHNOGPEBZPRA-UHFFFAOYSA-N 1 0 475.391 2.342 50 0 JEAARO COc1cc(=O)n2c(c1C(=O)NCCCn1ccnc1)CC[N@@H+](Cc1sccc1C)CC2 ZINC000019790976 556370268 /nfs/dbraw/zinc/37/02/68/556370268.db2.gz XBIJSHKCOKBZQX-UHFFFAOYSA-N 1 0 455.584 2.302 50 0 JEAARO C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc2Cl)CC1 ZINC000019819960 556388517 /nfs/dbraw/zinc/38/85/17/556388517.db2.gz VHQFAGZXVPFGNL-IBGZPJMESA-N 1 0 451.976 2.378 50 0 JEAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3ccc(OCc4ccccc4)cc32)CC1 ZINC000031816459 556407395 /nfs/dbraw/zinc/40/73/95/556407395.db2.gz GITYQIIQYNOUTN-AREMUKBSSA-N 1 0 493.608 2.168 50 0 JEAARO CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NCC[N@@H+]3CCCC[C@@H]3C)CC2=O)cc1 ZINC000032931447 556546422 /nfs/dbraw/zinc/54/64/22/556546422.db2.gz MONODNKMOZLKNB-OALUTQOASA-N 1 0 464.632 2.061 50 0 JEAARO Cc1cccc(Cn2c3c(nc2N2CC[NH+](Cc4ccccc4)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000055558941 569592152 /nfs/dbraw/zinc/59/21/52/569592152.db2.gz CNMOVBIQWZLUQY-UHFFFAOYSA-N 1 0 458.566 2.113 50 0 JEAARO Cc1ccccc1Cn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)n(C)c2=O ZINC000055545346 569592159 /nfs/dbraw/zinc/59/21/59/569592159.db2.gz ZEUWTOULZKICMX-UHFFFAOYSA-N 1 0 458.566 2.113 50 0 JEAARO Cc1ccc(Cn2c(N3CC[NH+](Cc4ccccc4C)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000056952659 569593392 /nfs/dbraw/zinc/59/33/92/569593392.db2.gz DGNJAJFDNREQBV-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO Cc1ccc(C)c(Cn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000056952676 569593424 /nfs/dbraw/zinc/59/34/24/569593424.db2.gz CCZZUUMMMJFLGJ-UHFFFAOYSA-N 1 0 458.566 2.411 50 0 JEAARO CC[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000032987557 569609551 /nfs/dbraw/zinc/60/95/51/569609551.db2.gz RVEJHMGVNAHRCV-UHFFFAOYSA-N 1 0 481.022 2.104 50 0 JEAARO Cn1c2ccccc2nc(SCC(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c1=O ZINC000033006644 569614858 /nfs/dbraw/zinc/61/48/58/569614858.db2.gz WGUQBPRMJKOLNN-UHFFFAOYSA-N 1 0 457.644 2.482 50 0 JEAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)Nc3cccc(F)c3)nn2C)C1 ZINC000064565604 569619081 /nfs/dbraw/zinc/61/90/81/569619081.db2.gz WJUHSPSAWQGSSF-GOSISDBHSA-N 1 0 498.603 2.467 50 0 JEAARO CCCn1nnc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCCCC4)C3)ccc21 ZINC000033023439 569619654 /nfs/dbraw/zinc/61/96/54/569619654.db2.gz NHGAFTNBVGEDJU-LJQANCHMSA-N 1 0 476.647 2.234 50 0 JEAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H](CC)n2c3ccccc3c3cnn(C)c(=O)c32)CC1 ZINC000064787536 569627859 /nfs/dbraw/zinc/62/78/59/569627859.db2.gz HPHCWRTXFYXTPT-OAQYLSRUSA-N 1 0 452.603 2.373 50 0 JEAARO COc1cc(NC(=O)N2CCN(c3cc(C)[nH+]c(N4CCOCC4)n3)CC2)cc(OC)c1OC ZINC000064800239 569631239 /nfs/dbraw/zinc/63/12/39/569631239.db2.gz UXDGJVBOZDCTHH-UHFFFAOYSA-N 1 0 472.546 2.002 50 0 JEAARO CC(C)[N@H+](C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)NCc3cccc(C(F)(F)F)c3)co2)CC1 ZINC000034677115 569641713 /nfs/dbraw/zinc/64/17/13/569641713.db2.gz QDXLAKJVTNYHLH-HXUWFJFHSA-N 1 0 497.562 2.442 50 0 JEAARO CCCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677695 569641917 /nfs/dbraw/zinc/64/19/17/569641917.db2.gz RUNVNSDKQHGGIG-NHCUHLMSSA-N 1 0 477.650 2.064 50 0 JEAARO O=C(CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000064889209 569642560 /nfs/dbraw/zinc/64/25/60/569642560.db2.gz IXVCIICBZNEBPQ-UHFFFAOYSA-N 1 0 496.637 2.387 50 0 JEAARO CCCn1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CC[NH+](CCC)CC4)CC3)cc2sc1=O ZINC000065022327 569648879 /nfs/dbraw/zinc/64/88/79/569648879.db2.gz DLGUOIBTDKFVRS-UHFFFAOYSA-N 1 0 494.683 2.428 50 0 JEAARO COCC[N@@H+](Cc1ccc(OC)c(OC)c1)C[C@H](Oc1ccccc1)C(=O)N1CCOCC1 ZINC000034708066 569650241 /nfs/dbraw/zinc/65/02/41/569650241.db2.gz NWNWULYYEVBNQB-DEOSSOPVSA-N 1 0 458.555 2.459 50 0 JEAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025256 569650588 /nfs/dbraw/zinc/65/05/88/569650588.db2.gz MQVZXCXYJPWDOS-UHFFFAOYSA-N 1 0 475.615 2.182 50 0 JEAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1nc(CCS(=O)(=O)c2ccccc2)no1 ZINC000065117254 569667220 /nfs/dbraw/zinc/66/72/20/569667220.db2.gz ZTKGOAFEFBBTFJ-UHFFFAOYSA-N 1 0 497.621 2.024 50 0 JEAARO CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCC[N@@H+]3CCCC[C@H]3C)ccc21 ZINC000035240776 569678686 /nfs/dbraw/zinc/67/86/86/569678686.db2.gz BXHBNGAHFALBNL-QGZVFWFLSA-N 1 0 450.609 2.013 50 0 JEAARO CN(C)S(=O)(=O)c1ccc2c(cc(C(=O)NCCCN3CC[NH+](C)CC3)n2Cc2ccccc2)c1 ZINC000035561392 569704410 /nfs/dbraw/zinc/70/44/10/569704410.db2.gz ILOLUTGVBLHQGR-UHFFFAOYSA-N 1 0 497.665 2.307 50 0 JEAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32c3ccccc3NC2=O)cc1OC ZINC000035806533 569711403 /nfs/dbraw/zinc/71/14/03/569711403.db2.gz MWFVGEUONIDNNX-GDNALLQQSA-N 1 0 461.518 2.173 50 0 biogenic JEAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc(-c2ccc(=O)n(-c3c(C)noc3C)n2)ccc1OC ZINC000085652147 569714179 /nfs/dbraw/zinc/71/41/79/569714179.db2.gz LIEKDPZXPBHOIT-SFHVURJKSA-N 1 0 487.582 2.276 50 0 JEAARO O=C(C1CCCC1)N1CCCN(c2nc(CN3CC[NH+](C4CCCCC4)CC3)cc(=O)[nH]2)CC1 ZINC000035926706 569729774 /nfs/dbraw/zinc/72/97/74/569729774.db2.gz RMTXXNKNMIBTNO-UHFFFAOYSA-N 1 0 470.662 2.449 50 0 JEAARO Cn1c(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc(=O)c(O)c1CN1CCc2ccccc2C1 ZINC000096113828 569732871 /nfs/dbraw/zinc/73/28/71/569732871.db2.gz UCGOKQRIMIPUEN-KNQAVFIVSA-N 1 0 472.589 2.430 50 0 biogenic JEAARO O=C(c1cnc(N2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)[nH]c1=O)N1CCOCC1 ZINC000036314118 569761773 /nfs/dbraw/zinc/76/17/73/569761773.db2.gz YVEVLJVGMJTUNY-UHFFFAOYSA-N 1 0 459.550 2.154 50 0 JEAARO COc1ccc(C[N@H+](CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](C)Cc2cccs2)cc1 ZINC000036382132 569773692 /nfs/dbraw/zinc/77/36/92/569773692.db2.gz KBLBUVVSCWBMBF-OAHLLOKOSA-N 1 0 456.568 2.052 50 0 JEAARO CCCc1ccccc1OCC(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](C)C)C(=O)CO2 ZINC000037512843 569792516 /nfs/dbraw/zinc/79/25/16/569792516.db2.gz YOVILWXAPGNSPA-UHFFFAOYSA-N 1 0 453.539 2.304 50 0 JEAARO O=C(CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21)NCC[NH+]1CCCC1 ZINC000037513149 569792583 /nfs/dbraw/zinc/79/25/83/569792583.db2.gz LPEKIUBPQKWRHT-UHFFFAOYSA-N 1 0 455.486 2.025 50 0 JEAARO CC[NH+](CC)CCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3)cc21 ZINC000037520064 569792724 /nfs/dbraw/zinc/79/27/24/569792724.db2.gz WZTQUPQEORLOAM-UHFFFAOYSA-N 1 0 457.502 2.271 50 0 JEAARO O=C(CN1C(=O)COc2ccc(C(=O)COc3ccccc3F)cc21)NCC[NH+]1CCCC1 ZINC000037520097 569792920 /nfs/dbraw/zinc/79/29/20/569792920.db2.gz UGXCQNPBANBAFF-UHFFFAOYSA-N 1 0 455.486 2.025 50 0 JEAARO Cc1ccccc1[C@]1(CC(=O)N2CCN(C)[C@H](c3ccccc3)C2)CC(=O)N(CC[NH+](C)C)C1=O ZINC000039364701 569809538 /nfs/dbraw/zinc/80/95/38/569809538.db2.gz PPTPUWMPXIDQGV-CUBQBAPOSA-N 1 0 476.621 2.459 50 0 JEAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](CC)O4)C2)CC1 ZINC000169683948 569871215 /nfs/dbraw/zinc/87/12/15/569871215.db2.gz COBFPKNERPQGHK-AZUAARDMSA-N 1 0 492.642 2.059 50 0 JEAARO C[N@@H+]1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)[C@H](c2ccccc2)C1 ZINC000245224943 570054739 /nfs/dbraw/zinc/05/47/39/570054739.db2.gz INRCNXQHAVBQKT-SFTDATJTSA-N 1 0 476.668 2.254 50 0 JEAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)c2ccccc2N2C(=O)c3c(ccc(OC)c3OC)[C@H]21 ZINC000249682031 570078497 /nfs/dbraw/zinc/07/84/97/570078497.db2.gz BVKXZOKRJLPNKP-GYCJOSAFSA-N 1 0 478.549 2.419 50 0 biogenic JEAARO O=C(CC[C@H]1NC(=O)N(Cc2ccc3c(c2)OCO3)C1=O)NC[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000252570417 570083458 /nfs/dbraw/zinc/08/34/58/570083458.db2.gz WSGKEUMMWFYOAF-IPMKNSEASA-N 1 0 456.543 2.201 50 0 JEAARO COc1cc(N2C(=O)N[C@@H](CC(=O)N(C)C[C@@H]3CCC[N@@H+]4CCCC[C@H]34)C2=O)cc(OC)c1OC ZINC000253414434 570098485 /nfs/dbraw/zinc/09/84/85/570098485.db2.gz XMHOPJBDQOUXFN-YTQUADARSA-N 1 0 488.585 2.250 50 0 biogenic JEAARO