smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCOc1ccc(S(=O)(=O)N(C)C2CC[NH+](C)CC2)cc1 ZINC000082153412 1104980347 /nfs/dbraw/zinc/98/03/47/1104980347.db2.gz QBWYEQWVMQICMX-UHFFFAOYSA-N 1 0 340.489 2.580 1 0 EFAFRO COc1cccc2c1-c1c3c(c(OC)c4c1[C@@H](C2)[NH2+]CC4)OCO3 ZINC000014725278 201941234 /nfs/dbraw/zinc/94/12/34/201941234.db2.gz DTICIXHFKLGSPQ-GFCCVEGCSA-N 1 0 325.364 2.842 1 0 EFAFRO C[C@@H](c1ccc(F)cc1C(F)(F)F)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014948133 201944112 /nfs/dbraw/zinc/94/41/12/201944112.db2.gz NRNDRDJBWABBEZ-FWDPORAESA-N 1 0 336.304 2.846 1 0 EFAFRO COC[C@H](C)[NH+]1CCC(Oc2ccc(C(=O)N3CCCC3)cc2)CC1 ZINC000014968116 201945561 /nfs/dbraw/zinc/94/55/61/201945561.db2.gz VWEPNPLYAGJKDO-INIZCTEOSA-N 1 0 346.471 2.801 3 0 EFAFRO Cc1nc(CNc2cc(C3CC[NH2+]CC3)ncn2)nc2c1CCCC2 ZINC000039490426 213238673 /nfs/dbraw/zinc/23/86/73/213238673.db2.gz MLRVNLVIECLDIW-UHFFFAOYSA-N 1 0 338.459 2.533 1 0 EFAFRO COc1ccc(C)cc1NC(=O)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000020532076 202048217 /nfs/dbraw/zinc/04/82/17/202048217.db2.gz ZKBQGNBCYBSKRD-UHFFFAOYSA-N 1 0 347.459 2.580 1 0 EFAFRO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)c1nc(-c2cccnc2)no1 ZINC000020902354 202058114 /nfs/dbraw/zinc/05/81/14/202058114.db2.gz KMVCRKGDUVOZOC-KBPBESRZSA-N 1 0 343.431 2.514 1 0 EFAFRO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)c1nc(-c2cccnc2)no1 ZINC000020902350 202058193 /nfs/dbraw/zinc/05/81/93/202058193.db2.gz KMVCRKGDUVOZOC-ZIAGYGMSSA-N 1 0 343.431 2.514 1 0 EFAFRO C[C@@H]1CN(CCCCc2ccc3c(c2)sc(=O)n3C)C[C@H](C)[NH2+]1 ZINC000022924654 202094722 /nfs/dbraw/zinc/09/47/22/202094722.db2.gz WWHQUUWBFSSVDA-OKILXGFUSA-N 1 0 333.501 2.605 1 0 EFAFRO C[N@H+]1[C@@H]2CC[C@H]1CC(OC(=O)n1c(=O)[nH]c3cc(Cl)ccc31)C2 ZINC000026183871 202139918 /nfs/dbraw/zinc/13/99/18/202139918.db2.gz FKIRGFXYRHEVRW-FOSCPWQOSA-N 1 0 335.791 2.593 1 0 EFAFRO CN1C[C@@H](CC[N@H+](C)Cc2ccccc2)Oc2ncccc2C1=S ZINC000026289978 202141554 /nfs/dbraw/zinc/14/15/54/202141554.db2.gz GESBGOFEUVFRCN-MRXNPFEDSA-N 1 0 341.480 2.972 1 0 EFAFRO CCC(=O)Nc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000026665020 202146216 /nfs/dbraw/zinc/14/62/16/202146216.db2.gz NJRKQUXFDHDYET-MUQADHOPSA-N 1 0 330.428 2.774 1 0 EFAFRO CCc1n(C)cc[n+]1CCC(C(N)=O)(c1ccccc1)c1ccccc1 ZINC000026822273 202148662 /nfs/dbraw/zinc/14/86/62/202148662.db2.gz RGIBFAQXYPEWQW-UHFFFAOYSA-O 1 0 348.470 2.737 1 0 EFAFRO COc1ccc2c(c1)[C@H](NCC[NH+]1CCCC1)c1cccnc1CO2 ZINC000026840538 202148802 /nfs/dbraw/zinc/14/88/02/202148802.db2.gz CXMLPNOMPPNRJB-HXUWFJFHSA-N 1 0 339.439 2.757 1 0 EFAFRO COc1ccc2c3c1O[C@H]1[C@H](O)C(C)(C)[C@H](C)[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027764581 202160900 /nfs/dbraw/zinc/16/09/00/202160900.db2.gz JXAPKKGKSNRZHO-HIGOZJKUSA-N 1 0 343.467 2.607 1 0 EFAFRO CC[NH+](CC)[C@@H](C)CN1C(=O)C[C@]2(CCCc3ccccc32)C1=O ZINC000027564659 202157768 /nfs/dbraw/zinc/15/77/68/202157768.db2.gz VBYZULOIJNYLBC-YWZLYKJASA-N 1 0 328.456 2.750 1 0 EFAFRO c1ccc2c(c1)CCCc1cc(NCCCN3CCOCC3)nnc1-2 ZINC000027982540 202162481 /nfs/dbraw/zinc/16/24/81/202162481.db2.gz JJDZHXHHEJQDIL-UHFFFAOYSA-N 1 0 338.455 2.767 1 0 EFAFRO CC[NH2+]CCOc1cccc2c1ccn2S(=O)(=O)c1ccccc1 ZINC000028131870 202165175 /nfs/dbraw/zinc/16/51/75/202165175.db2.gz XJMRAIWQMUCJOD-UHFFFAOYSA-N 1 0 344.436 2.867 1 0 EFAFRO C[N@@H+]1CC[C@]23c4c5c(OC(C)(C)C)ccc4C[C@H]1[C@H]2C=C[C@H](O)[C@@H]3O5 ZINC000028256187 202167645 /nfs/dbraw/zinc/16/76/45/202167645.db2.gz KGAFKGNBYPHAJK-ASGKQNCVSA-N 1 0 341.451 2.670 1 0 EFAFRO CCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000028765213 202176243 /nfs/dbraw/zinc/17/62/43/202176243.db2.gz JSRRLKCQVUJIDE-PSROTBAVSA-N 1 0 341.451 2.671 1 0 EFAFRO CN1c2ccccc2N(CC[NH+](C)C)c2ccccc2S1(=O)=O ZINC000028765483 202176262 /nfs/dbraw/zinc/17/62/62/202176262.db2.gz IMYOBUVORNNKPK-UHFFFAOYSA-N 1 0 331.441 2.525 1 0 EFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1)c1ccc(F)cc1 ZINC000028524979 202171208 /nfs/dbraw/zinc/17/12/08/202171208.db2.gz OQFNODATXJBYQO-RTBURBONSA-N 1 0 339.414 2.656 1 0 EFAFRO O[C@H](COc1ccccc1)C[NH+]1CCC(Oc2ccccc2)CC1 ZINC000028771160 202176917 /nfs/dbraw/zinc/17/69/17/202176917.db2.gz AXPMHZJZVFNEBY-KRWDZBQOSA-N 1 0 327.424 2.970 1 0 EFAFRO [NH3+][C@H]1C[C@@H](N2Cc3cncnc3C2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028822672 202177898 /nfs/dbraw/zinc/17/78/98/202177898.db2.gz QTMJMQHWIYCNRI-JKDFXYPNSA-N 1 0 348.372 2.873 1 0 EFAFRO O=C1NCN(c2ccccc2)C12CC[NH+](CC1CCCCC1)CC2 ZINC000028885688 202179003 /nfs/dbraw/zinc/17/90/03/202179003.db2.gz QHWSFZBBZXHNKX-UHFFFAOYSA-N 1 0 327.472 2.995 1 0 EFAFRO O=c1oc2ccccc2n1CCN1CC[NH+](C2CCCCC2)CC1 ZINC000029135554 202181265 /nfs/dbraw/zinc/18/12/65/202181265.db2.gz CKIRCWNMBOKGBF-UHFFFAOYSA-N 1 0 329.444 2.545 1 0 EFAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH2+]Cc1ccncc1 ZINC000029127896 202181677 /nfs/dbraw/zinc/18/16/77/202181677.db2.gz NOZPULFYDFZTCM-PZJWPPBQSA-N 1 0 337.467 2.998 1 0 EFAFRO CC[C@@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000029415294 202186379 /nfs/dbraw/zinc/18/63/79/202186379.db2.gz XIJFDJRRWBECQH-PYARGGGASA-N 1 0 327.424 2.569 1 0 EFAFRO CCCn1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc21 ZINC000029569401 202189557 /nfs/dbraw/zinc/18/95/57/202189557.db2.gz LMJMZRKPBJFGGJ-GOOCMWNKSA-N 1 0 326.444 2.801 1 0 EFAFRO NC(=[NH2+])SCc1nc2ccccc2c(=O)n1-c1ccccc1F ZINC000033828673 202269841 /nfs/dbraw/zinc/26/98/41/202269841.db2.gz JVCSMGSUYOIOKO-UHFFFAOYSA-N 1 0 328.372 2.651 1 0 EFAFRO CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2cc(C(N)=O)ccc2c1=O ZINC000034033157 202271079 /nfs/dbraw/zinc/27/10/79/202271079.db2.gz UIKDPMGTFQHKLC-UHFFFAOYSA-N 1 0 349.434 2.882 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@@H](C)[NH2+]CC12CCC2 ZINC000027759030 212577501 /nfs/dbraw/zinc/57/75/01/212577501.db2.gz PLJGICNHIQYCTK-BMIGLBTASA-N 1 0 337.851 2.581 1 0 EFAFRO COc1cc2c3c(c1O)-c1cc(OC)c(OC)cc1C[C@@H]3[NH2+]CC2 ZINC000014511235 201056426 /nfs/dbraw/zinc/05/64/26/201056426.db2.gz MDUPNPFWUYFJQG-ZDUSSCGKSA-N 1 0 327.380 2.828 1 0 EFAFRO COc1c(O)c2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[NH2+]CC2)OCO4 ZINC000014652938 201057111 /nfs/dbraw/zinc/05/71/11/201057111.db2.gz VEIMKBPJMXUHHF-LBPRGKRZSA-N 1 0 341.363 2.548 1 0 EFAFRO O=C(O[C@@H]1C[NH+]2CCC1CC2)[C@@](O)(c1ccccc1)C1CCCC1 ZINC000002012847 201358943 /nfs/dbraw/zinc/35/89/43/201358943.db2.gz RFXCNPOWSCFJCD-UYAOXDASSA-N 1 0 329.440 2.702 1 0 EFAFRO O=C(O[C@H]1C[NH+]2CCC1CC2)[C@](O)(c1ccccc1)C1CCCC1 ZINC000002012845 201359605 /nfs/dbraw/zinc/35/96/05/201359605.db2.gz RFXCNPOWSCFJCD-ICSRJNTNSA-N 1 0 329.440 2.702 1 0 EFAFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(c1cccc(N)c1)[C@@H](C)N2 ZINC000005844357 201665293 /nfs/dbraw/zinc/66/52/93/201665293.db2.gz XNSFCXVWBFJJGV-SECBINFHSA-N 1 0 340.387 2.749 1 0 EFAFRO C[N@@H+]1CC[C@H](C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@H]32)C1 ZINC000071316597 203091091 /nfs/dbraw/zinc/09/10/91/203091091.db2.gz WJAPFKRDKPDSGT-ROPHOZQPSA-N 1 0 342.483 2.617 1 0 EFAFRO C[N@@H+]1CCC[C@@H]1Cn1nc(Cc2ccc(O)cc2)c2ccccc2c1=O ZINC000071318422 203092471 /nfs/dbraw/zinc/09/24/71/203092471.db2.gz UJMUXUJLIHKBEA-MRXNPFEDSA-N 1 0 349.434 2.787 1 0 EFAFRO CC[NH+](CC)CCCN(Cn1nc(C)cc1C)Cn1nc(C)cc1C ZINC000072116991 203163969 /nfs/dbraw/zinc/16/39/69/203163969.db2.gz BBJXVDWLGCUHRE-UHFFFAOYSA-N 1 0 346.523 2.962 1 0 EFAFRO Cc1cc(-c2ccc(OCCC[N@H+]3CCC[C@H]3C)cc2)n[nH]c1=O ZINC000072118455 203164145 /nfs/dbraw/zinc/16/41/45/203164145.db2.gz DTMJRGRXYMQQFI-OAHLLOKOSA-N 1 0 327.428 2.999 1 0 EFAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3c4cc(Cl)ccc4sc32)C1 ZINC000073158364 203258798 /nfs/dbraw/zinc/25/87/98/203258798.db2.gz QIJWUKKKTYGMEA-SECBINFHSA-N 1 0 333.848 2.878 1 0 EFAFRO Nc1nc2c3cc(Cl)cc(Cl)c3oc2c(N2CC[NH2+]CC2)n1 ZINC000073196098 203259548 /nfs/dbraw/zinc/25/95/48/203259548.db2.gz XIHTXJWQDMMKRY-UHFFFAOYSA-N 1 0 338.198 2.675 1 0 EFAFRO O=c1cc(-c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)cn[nH]1 ZINC000073198482 203260025 /nfs/dbraw/zinc/26/00/25/203260025.db2.gz CXHNABRYDXMXFF-UHFFFAOYSA-N 1 0 325.412 2.833 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(C2=NNC(=O)C[C@@H]2C)cc1 ZINC000073219907 203260777 /nfs/dbraw/zinc/26/07/77/203260777.db2.gz CUMDJLVCVBQTKA-LSDHHAIUSA-N 1 0 329.444 2.800 1 0 EFAFRO CC(C)[N@H+]1C[C@H]2CN(C(=O)c3nc4cc(Cl)ccc4[nH]3)C[C@H]2C1 ZINC000073240216 203261892 /nfs/dbraw/zinc/26/18/92/203261892.db2.gz KHVBCLVNMVBPSB-TXEJJXNPSA-N 1 0 332.835 2.629 1 0 EFAFRO O=c1ccc(-c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)n[nH]1 ZINC000082153067 203499351 /nfs/dbraw/zinc/49/93/51/203499351.db2.gz IAUVZRBJEZBOFA-UHFFFAOYSA-N 1 0 325.412 2.833 1 0 EFAFRO C=C1[NH2+]C(=C)C(C(=O)OCCSC)[C@H](C)C1C(=O)OCCOC ZINC000100038154 203989291 /nfs/dbraw/zinc/98/92/91/203989291.db2.gz PGCIRNRAFNOEHF-QMLLPTRZSA-N 1 0 343.445 2.710 1 0 EFAFRO CC(=O)Nc1nc(C(=O)Nc2c[nH+]ccc2N2CCCCC2)cs1 ZINC000103237642 204068835 /nfs/dbraw/zinc/06/88/35/204068835.db2.gz MEEVFCYRSMGEPY-UHFFFAOYSA-N 1 0 345.428 2.739 1 0 EFAFRO S=C1N[C@@H](c2ccccc2)[C@H]2C[NH2+]C/C(=C\c3ccccc3)[C@@H]2N1 ZINC000169308420 206549906 /nfs/dbraw/zinc/54/99/06/206549906.db2.gz NASWNKJUEZDISD-OLIIJPELSA-N 1 0 335.476 2.877 1 0 EFAFRO CCNC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)c(CC)c1 ZINC000169317292 206550513 /nfs/dbraw/zinc/55/05/13/206550513.db2.gz ZWORSTWTQFASGC-HNNXBMFYSA-N 1 0 337.464 2.518 1 0 EFAFRO CCNC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)(C)C)c(CC)c1 ZINC000169317295 206551341 /nfs/dbraw/zinc/55/13/41/206551341.db2.gz ZWORSTWTQFASGC-OAHLLOKOSA-N 1 0 337.464 2.518 1 0 EFAFRO Cc1occc1C(=O)N1CC[C@H]2[C@@H]1CC[N@@H+]2Cc1cccc(C)n1 ZINC000299843035 257655605 /nfs/dbraw/zinc/65/56/05/257655605.db2.gz LFBWBGWQVQIJOW-ROUUACIJSA-N 1 0 325.412 2.780 1 0 EFAFRO Cc1nc(CN(C)[C@H]2CC[N@H+](Cc3ccc4ccccc4n3)C2)no1 ZINC000076047353 472252293 /nfs/dbraw/zinc/25/22/93/472252293.db2.gz ZKHLLZKAVRRBCR-KRWDZBQOSA-N 1 0 337.427 2.633 1 0 EFAFRO COc1cc(C[C@H]2c3cc4c(cc3CC[N@H+]2C)OCO4)ccc1O ZINC000095910401 560058890 /nfs/dbraw/zinc/05/88/90/560058890.db2.gz QWLVWKQNMLEYTB-HNNXBMFYSA-N 1 0 327.380 2.901 1 0 biogenic,in-vitro EFAFRO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)[NH2+]CC4)OCO3 ZINC000013451300 560216885 /nfs/dbraw/zinc/21/68/85/560216885.db2.gz YNWJEUJZYKLCJG-CYBMUJFWSA-N 1 0 325.364 2.842 1 0 biogenic,in-vitro EFAFRO NC(=O)c1cncc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000101363765 219123990 /nfs/dbraw/zinc/12/39/90/219123990.db2.gz OPZUBUIZEQYXOG-PIIMJCKOSA-N 1 0 337.423 2.755 1 0 EFAFRO CN=C1Nc2cc(-c3cccc(C[NH3+])c3)sc2N2C(C)=CN[C@@H]12 ZINC000101442085 219127382 /nfs/dbraw/zinc/12/73/82/219127382.db2.gz UIYJIZBIQOKDSA-MRXNPFEDSA-N 1 0 325.441 2.734 1 0 EFAFRO CCN(CC)C(=O)N[C@H]1C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]2[N@H+](C)C1 ZINC000003875069 210082025 /nfs/dbraw/zinc/08/20/25/210082025.db2.gz JOAHPSVPXZTVEP-ZVZYQTTQSA-N 1 0 340.471 2.932 1 0 in-vitro EFAFRO C[NH+](C)C[C@@H]1CCCCN1C(=O)Cc1ccc2c(c1)CCCC2=O ZINC000003809193 210075849 /nfs/dbraw/zinc/07/58/49/210075849.db2.gz JTFLWBZDYNOXOR-KRWDZBQOSA-N 1 0 328.456 2.691 1 0 EFAFRO CC[NH+](CC)CCCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000003628566 210068965 /nfs/dbraw/zinc/06/89/65/210068965.db2.gz ZIBPVLWIYWXNMK-HXUWFJFHSA-N 1 0 328.456 2.752 1 0 EFAFRO C[C@H](c1ccccn1)[N@H+](C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067677303 215183017 /nfs/dbraw/zinc/18/30/17/215183017.db2.gz XGBOGUWDQNSUCZ-GFCCVEGCSA-N 1 0 337.379 2.845 1 0 EFAFRO S=C1N[C@H]2/C(=C/c3ccccc3)C[NH2+]C[C@@H]2[C@@H](c2ccccc2)N1 ZINC000103230995 219272173 /nfs/dbraw/zinc/27/21/73/219272173.db2.gz NASWNKJUEZDISD-OUQYIYPWSA-N 1 0 335.476 2.877 1 0 EFAFRO O=C1NN=C(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)[C@H]2C[C@@H]12 ZINC000103260439 219277821 /nfs/dbraw/zinc/27/78/21/219277821.db2.gz GWVIOFUJTJGECV-ZWKOTPCHSA-N 1 0 339.439 2.552 1 0 EFAFRO O=C1NN=C(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)[C@@H]2C[C@H]12 ZINC000103260440 219277847 /nfs/dbraw/zinc/27/78/47/219277847.db2.gz GWVIOFUJTJGECV-MSOLQXFVSA-N 1 0 339.439 2.552 1 0 EFAFRO CNc1nc2cc(-c3cncnc3)sc2c(NCCC[NH+](C)C)n1 ZINC000103263108 219279350 /nfs/dbraw/zinc/27/93/50/219279350.db2.gz LEBULEXVNDTLQA-UHFFFAOYSA-N 1 0 343.460 2.554 1 0 EFAFRO CC[C@H]1C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)C1=O ZINC000040670605 213367110 /nfs/dbraw/zinc/36/71/10/213367110.db2.gz JEBHHWOXEIAQTG-IMYYGHLQSA-N 1 0 327.424 2.569 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H]2CCC[N@@H+]2[C@H](C)C1 ZINC000040631667 213362910 /nfs/dbraw/zinc/36/29/10/213362910.db2.gz HOVAWFSXXJAMFU-GRYCIOLGSA-N 1 0 337.851 2.676 1 0 EFAFRO Cc1cccc(C)c1NC(=O)CNC(=O)[C@@H]1CC(C)(C)[NH2+]C1(C)C ZINC000040466835 213310596 /nfs/dbraw/zinc/31/05/96/213310596.db2.gz ODDRCAVSPHIXLT-AWEZNQCLSA-N 1 0 331.460 2.525 1 0 EFAFRO C=C(c1ccc(Cl)cc1OC[C@H](O)C[NH2+]C(C)C)n1ccnc1 ZINC000040466281 213309250 /nfs/dbraw/zinc/30/92/50/213309250.db2.gz REWYWAMWWSKDBY-OAHLLOKOSA-N 1 0 335.835 2.793 1 0 EFAFRO Oc1cc(O)c(-c2ccccc2)cc1-c1n[nH]cc1N1CC[NH2+]CC1 ZINC000034717859 212984708 /nfs/dbraw/zinc/98/47/08/212984708.db2.gz XLOMUGSYXBRRNG-UHFFFAOYSA-N 1 0 336.395 2.565 1 0 EFAFRO CC(C)CN1c2nccc[n+]2C[C@@]1(O)c1ccc(Cl)c(Cl)c1 ZINC000072106632 216009787 /nfs/dbraw/zinc/00/97/87/216009787.db2.gz UKHLCQZSNQTDQY-MRXNPFEDSA-N 1 0 339.246 2.997 1 0 EFAFRO C[NH+](C)CCCn1c2c(c3ccccc3c1=O)C(=O)c1cccnc1-2 ZINC000072123014 216014815 /nfs/dbraw/zinc/01/48/15/216014815.db2.gz FTQLAYZSVGTOSX-UHFFFAOYSA-N 1 0 333.391 2.560 1 0 EFAFRO CCc1cc(CN(Cc2cccnc2)[C@H]2C[NH+]3CCC2CC3)on1 ZINC000072165484 216053613 /nfs/dbraw/zinc/05/36/13/216053613.db2.gz YVYFEAPMXNBAJF-IBGZPJMESA-N 1 0 326.444 2.728 1 0 EFAFRO CCc1cc(CN(Cc2cccnc2)[C@@H]2C[NH+]3CCC2CC3)on1 ZINC000072165483 216054631 /nfs/dbraw/zinc/05/46/31/216054631.db2.gz YVYFEAPMXNBAJF-LJQANCHMSA-N 1 0 326.444 2.728 1 0 EFAFRO Cc1ccccc1C(=O)NCC1([NH+]2CCN(C)CC2)CCCCC1 ZINC000072179814 216066559 /nfs/dbraw/zinc/06/65/59/216066559.db2.gz NZHBNMWPBRFNFV-UHFFFAOYSA-N 1 0 329.488 2.675 1 0 EFAFRO Nc1nc2c3cc(Cl)ccc3sc2c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073163109 216359956 /nfs/dbraw/zinc/35/99/56/216359956.db2.gz IMKRDBMFBBIVHV-IUCAKERBSA-N 1 0 331.832 2.631 1 0 EFAFRO Cc1cc(C)cc(NC(=O)c2cncc(N3C[C@H]4C[NH2+]C[C@H]4C3)c2)c1 ZINC000073158475 216358639 /nfs/dbraw/zinc/35/86/39/216358639.db2.gz HDSXKNDTCFJHHH-CALCHBBNSA-N 1 0 336.439 2.606 1 0 EFAFRO O=c1cc(-c2ccc(OC3CC[NH+](C4CCC4)CC3)nc2)cn[nH]1 ZINC000073199292 216363625 /nfs/dbraw/zinc/36/36/25/216363625.db2.gz BUJFKYNGBTUCJY-UHFFFAOYSA-N 1 0 326.400 2.640 1 0 EFAFRO Cn1c2ccc(S(=O)(=O)n3cccc3)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000073197886 216362598 /nfs/dbraw/zinc/36/25/98/216362598.db2.gz UJWBECOMJZTGRV-SWLSCSKDSA-N 1 0 341.436 2.566 1 0 EFAFRO CNC(=O)CSC[C@@H]1C[N@H+](C)CC[C@H]1c1ccc(Cl)cc1 ZINC000013677470 211608208 /nfs/dbraw/zinc/60/82/08/211608208.db2.gz LLLFWZQWZWPGBA-ZFWWWQNUSA-N 1 0 326.893 2.855 1 0 EFAFRO C[NH+](C)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(O)cc12 ZINC000013553350 211577669 /nfs/dbraw/zinc/57/76/69/211577669.db2.gz FJLSZBZWFBWFHE-UHFFFAOYSA-N 1 0 344.436 2.688 1 0 EFAFRO Nc1nc(N)c2c([nH+]1)CC[C@@H](Cc1cccc(OC(F)(F)F)c1)C2 ZINC000005974052 210570117 /nfs/dbraw/zinc/57/01/17/210570117.db2.gz GMRSQGMZHOCITF-JTQLQIEISA-N 1 0 338.333 2.887 1 0 EFAFRO O=c1c2ccccc2nc2sc(Nc3ccc4c(c3)C[NH2+]C4)nn21 ZINC000169304238 226239848 /nfs/dbraw/zinc/23/98/48/226239848.db2.gz NCYUQCZTMWIPHI-UHFFFAOYSA-N 1 0 335.392 2.651 1 0 EFAFRO CCN(CC)C(=O)N[C@@H]1C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000004245703 560197869 /nfs/dbraw/zinc/19/78/69/560197869.db2.gz JOAHPSVPXZTVEP-QGPMSJSTSA-N 1 0 340.471 2.932 1 0 in-vitro EFAFRO CCOC(=O)c1ccc(C[NH2+]C[C@H](O)COc2ccccc2C)cc1 ZINC000029206989 1099462654 /nfs/dbraw/zinc/46/26/54/1099462654.db2.gz ZBAOBDVQESGSSM-SFHVURJKSA-N 1 0 343.423 2.701 1 0 EFAFRO CC(C)(C)c1ccc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000070943945 1101825225 /nfs/dbraw/zinc/82/52/25/1101825225.db2.gz QJEHRLOJGWSEEZ-UHFFFAOYSA-N 1 0 346.496 2.964 1 0 EFAFRO O=C(NC1C2CC3CC(C2)CC1C3)[C@H]1CCC[N@@H+]1CC1CCOCC1 ZINC000049784867 214031491 /nfs/dbraw/zinc/03/14/91/214031491.db2.gz MBNQZQLPCFGXAR-RDOIFFKNSA-N 1 0 346.515 2.818 1 0 EFAFRO COc1ncnc2c1ncn2CCC[NH2+]C[C@@H](C)c1ccccc1 ZINC000061922659 214686881 /nfs/dbraw/zinc/68/68/81/214686881.db2.gz XUNOMHKZJKVKAD-CQSZACIVSA-N 1 0 325.416 2.618 3 0 EFAFRO NC(=O)c1ccnc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)c1 ZINC000101363758 219124287 /nfs/dbraw/zinc/12/42/87/219124287.db2.gz UIMHEAADQPMPBD-PIIMJCKOSA-N 1 0 337.423 2.755 1 0 EFAFRO O=C(c1ccco1)N1CCC[C@@]2(CC[N@H+](Cc3ccncc3)C2)C1 ZINC000003955922 210095589 /nfs/dbraw/zinc/09/55/89/210095589.db2.gz GSBUXFFRWLWPAU-IBGZPJMESA-N 1 0 325.412 2.803 1 0 EFAFRO COC(=O)[C@@H]1[C@H]2[C@H](O)C[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)[N@@H+]2C ZINC000003940615 210094764 /nfs/dbraw/zinc/09/47/64/210094764.db2.gz BGWLJJSQLYVDMU-HGUIZCDCSA-N 1 0 344.238 2.704 1 0 EFAFRO O=C(CC[NH+]1CCC(Cc2c[nH]cn2)CC1)Nc1cccc(F)c1 ZINC000003919873 210093936 /nfs/dbraw/zinc/09/39/36/210093936.db2.gz XYJMAXNKTLJWRH-UHFFFAOYSA-N 1 0 330.407 2.832 1 0 EFAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](Cc1ccc(OC(F)(F)F)cc1)C2 ZINC000003814899 210076866 /nfs/dbraw/zinc/07/68/66/210076866.db2.gz XWYNMTCVJRLFSS-SNVBAGLBSA-N 1 0 338.333 2.887 1 0 EFAFRO O=C1c2cccnc2C(=O)N1CCC1CC[NH+](Cc2ccccc2)CC1 ZINC000003814229 210076514 /nfs/dbraw/zinc/07/65/14/210076514.db2.gz LORWXMAHQNWARL-UHFFFAOYSA-N 1 0 349.434 2.980 1 0 EFAFRO S=C1N[C@H]2/C(=C/c3ccccc3)C[NH2+]C[C@H]2[C@@H](c2ccccc2)N1 ZINC000103230993 219272292 /nfs/dbraw/zinc/27/22/92/219272292.db2.gz NASWNKJUEZDISD-SUWZAYHMSA-N 1 0 335.476 2.877 1 0 EFAFRO COc1ccc2c(-c3ccccc3)cc(CCN3CC[NH2+]CC3)nc2n1 ZINC000103278477 219281487 /nfs/dbraw/zinc/28/14/87/219281487.db2.gz VOJFTQBUBVXOFF-UHFFFAOYSA-N 1 0 348.450 2.753 1 0 EFAFRO C[C@@H]1C[C@H](C)C[N@H+]1CCNS(=O)(=O)c1cccc2ccccc21 ZINC000038192506 213205292 /nfs/dbraw/zinc/20/52/92/213205292.db2.gz NIFANQDQYVQMIW-LSDHHAIUSA-N 1 0 332.469 2.848 1 0 EFAFRO CCC(=O)Nc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000036177166 213074385 /nfs/dbraw/zinc/07/43/85/213074385.db2.gz NJRKQUXFDHDYET-CBZIJGRNSA-N 1 0 330.428 2.774 1 0 EFAFRO C[NH+](C)CCc1c2ccccc2n2c1-c1ccccc1S2(=O)=O ZINC000036093374 213063099 /nfs/dbraw/zinc/06/30/99/213063099.db2.gz RMDVLYWQLPVFAK-UHFFFAOYSA-N 1 0 326.421 2.963 1 0 EFAFRO Cc1ccc(-n2ncc3c2nc(C2CC2)nc3N2CCC[NH2+]CC2)cc1 ZINC000035990607 213054636 /nfs/dbraw/zinc/05/46/36/213054636.db2.gz QPDRSIXAHIWGCQ-UHFFFAOYSA-N 1 0 348.454 2.801 1 0 EFAFRO C=C(c1cccc(C)c1OC[C@H](O)C[NH2+]C(C)(C)C)n1ccnc1 ZINC000033886628 212966953 /nfs/dbraw/zinc/96/69/53/212966953.db2.gz XMAYIBYRAZTZSW-MRXNPFEDSA-N 1 0 329.444 2.838 1 0 EFAFRO CSc1nn(-c2ccccc2)c2cc(NC(=O)C3C[NH2+]C3)ccc21 ZINC000072179227 216066487 /nfs/dbraw/zinc/06/64/87/216066487.db2.gz OVMCJZIYPZWKSP-UHFFFAOYSA-N 1 0 338.436 2.905 1 0 EFAFRO O=C(c1cccs1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000029125876 212653162 /nfs/dbraw/zinc/65/31/62/212653162.db2.gz DPTYLXNVPWOALY-AJNGGQMLSA-N 1 0 332.469 2.843 1 0 EFAFRO CCOC(=O)Nc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000026661843 212530075 /nfs/dbraw/zinc/53/00/75/212530075.db2.gz YIKMNZPABUNBSL-LTIDMASMSA-N 1 0 346.427 2.994 1 0 EFAFRO Cc1c(NC(=O)Cc2ccc(Cl)cc2)ccc2[nH+]c(N)nc(N)c12 ZINC000025968726 212503535 /nfs/dbraw/zinc/50/35/35/212503535.db2.gz WVFXIZUNABNAHT-UHFFFAOYSA-N 1 0 341.802 2.937 1 0 EFAFRO C[C@@](C(=O)O[C@H]1C[NH+]2CCC1CC2)(c1ccccc1)N1CCCC1 ZINC000073158561 216358251 /nfs/dbraw/zinc/35/82/51/216358251.db2.gz BNDUWEJKIVVMAZ-ICSRJNTNSA-N 1 0 328.456 2.635 1 0 EFAFRO Cc1ccn(C[C@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+]1C ZINC000013651177 211599750 /nfs/dbraw/zinc/59/97/50/211599750.db2.gz XOUSHRFJTIIPDP-HXUWFJFHSA-N 1 0 347.438 2.923 1 0 EFAFRO O=C1N(CC2CCCCC2)CCC[C@@]12CC[N@H+](Cc1ncc[nH]1)C2 ZINC000012305263 211339172 /nfs/dbraw/zinc/33/91/72/211339172.db2.gz NDUXRJXEEXEMTB-IBGZPJMESA-N 1 0 330.476 2.805 1 0 EFAFRO Cc1cc(C)n(CC(=O)N[C@H]2CCC[N@@H+](C3CCCCCC3)C2)n1 ZINC000012301699 211337893 /nfs/dbraw/zinc/33/78/93/211337893.db2.gz FGQIRVSQPXOTMB-KRWDZBQOSA-N 1 0 332.492 2.803 1 0 EFAFRO CN1CCC[C@]2(CC[N@H+](Cc3cncn3C3CCCCC3)C2)C1=O ZINC000092037078 218108328 /nfs/dbraw/zinc/10/83/28/218108328.db2.gz NABNMHDOFOMLLD-LJQANCHMSA-N 1 0 330.476 2.833 1 0 EFAFRO COc1ccc2nc3n(c2c1)SCc1c(C)c(OC)c(C)c[n+]1-3 ZINC000000000728 208548520 /nfs/dbraw/zinc/54/85/20/208548520.db2.gz NNKKOITVFGCNKQ-UHFFFAOYSA-N 1 0 328.417 2.957 1 0 in-man EFAFRO CC(C)c1cnc(CN(C)[C@H]2CC[N@H+](CCCc3cnn(C)c3)C2)o1 ZINC000078892151 472785887 /nfs/dbraw/zinc/78/58/87/472785887.db2.gz WODIWRRPADCNMQ-KRWDZBQOSA-N 1 0 345.491 2.670 1 0 EFAFRO COc1cc(CCNC2=[NH+]CCc3ccccc32)cc(OC)c1OC ZINC000169326489 533767872 /nfs/dbraw/zinc/76/78/72/533767872.db2.gz OHCPWBLUOFAZSH-UHFFFAOYSA-N 1 0 340.423 2.847 1 0 EFAFRO CC(=O)O[C@@H]1CC2=C(C[C@@H]([NH+]3CCCCC3)CC2)C[C@@H]1OC(C)=O ZINC000169328679 527117196 /nfs/dbraw/zinc/11/71/96/527117196.db2.gz DSARXACIMRTOPN-OTWHNJEPSA-N 1 0 335.444 2.979 1 0 EFAFRO CC[C@@H](C)N1Cc2c(c3ccccc3nc2N2CC[NH+](C)CC2)C1=O ZINC000013644239 535567931 /nfs/dbraw/zinc/56/79/31/535567931.db2.gz JVFCOYQBUSTUJO-CQSZACIVSA-N 1 0 338.455 2.741 1 0 EFAFRO O=C1CCC(c2ccc(-c3ccccc3)cc2)=NN1CN1CC[NH2+]CC1 ZINC000049807664 214033945 /nfs/dbraw/zinc/03/39/45/214033945.db2.gz YTBXDWWGDUVCDQ-UHFFFAOYSA-N 1 0 348.450 2.543 1 0 EFAFRO COc1cc(C[C@@H]2[NH2+]CC[C@H]3CC(=O)C(=O)C[C@@H]23)cc(OC)c1OC ZINC000100988400 219112675 /nfs/dbraw/zinc/11/26/75/219112675.db2.gz MBTMFMCFZQDKSA-MJBXVCDLSA-N 1 0 347.411 2.747 1 0 EFAFRO C[C@@H]1CCC[C@@H]2C[C@@H](NC(=O)c3cc(Cl)c(N)cc3O)CC[N@H+]12 ZINC000003951727 210094731 /nfs/dbraw/zinc/09/47/31/210094731.db2.gz SQQXDSFKORQHET-GRYCIOLGSA-N 1 0 337.851 2.763 1 0 in-vivo EFAFRO CN1C=CCC(C(=O)Nc2ccc([125I])cc2)=C1 ZINC000102083795 219184720 /nfs/dbraw/zinc/18/47/20/219184720.db2.gz ZGFBEHFIMBCYBG-XSBOKVBDSA-N 1 0 338.165 2.963 1 0 EFAFRO COC(=O)c1cc2cc(F)ccc2n1Cc1cccc(C(N)=[NH2+])c1 ZINC000003815852 210077568 /nfs/dbraw/zinc/07/75/68/210077568.db2.gz XJRWUGWGRBOGKX-UHFFFAOYSA-N 1 0 325.343 2.899 1 0 EFAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4cccc(F)c4)c23)CC1 ZINC000066252658 215028340 /nfs/dbraw/zinc/02/83/40/215028340.db2.gz HWTNQKRGLLXUKG-UHFFFAOYSA-N 1 0 340.406 2.535 1 0 EFAFRO CC(C)[NH+]1CCC(Oc2ccc(C3=NN(C)C(=O)[C@H]4C[C@@H]34)cc2)CC1 ZINC000103260413 219277899 /nfs/dbraw/zinc/27/78/99/219277899.db2.gz PSCJRLNSWOTJIL-MSOLQXFVSA-N 1 0 341.455 2.750 1 0 EFAFRO CC1(C)C=C(CSc2nc3c(cccc3C(N)=O)[nH]2)C(C)(C)[NH2+]1 ZINC000040895266 213398576 /nfs/dbraw/zinc/39/85/76/213398576.db2.gz FJNUOZMJYDKTSX-UHFFFAOYSA-N 1 0 330.457 2.841 1 0 EFAFRO Fc1ccc(CCn2nnn[n+]2C2(c3ccc(Cl)cc3)CC2)cc1 ZINC000040764204 213384612 /nfs/dbraw/zinc/38/46/12/213384612.db2.gz SEYPSDRLCQLYLY-UHFFFAOYSA-N 1 0 344.801 2.533 1 0 EFAFRO C[C@@H]1C[C@H](C)[N@H+](CCNS(=O)(=O)c2cccc3ccccc32)C1 ZINC000038192503 213204996 /nfs/dbraw/zinc/20/49/96/213204996.db2.gz NIFANQDQYVQMIW-CABCVRRESA-N 1 0 332.469 2.848 1 0 EFAFRO COc1cc2nc(Cl)nc(NC3CC[NH+](C)CC3)c2cc1OC ZINC000036382494 213092547 /nfs/dbraw/zinc/09/25/47/213092547.db2.gz GQUYPDZEIXUJLM-UHFFFAOYSA-N 1 0 336.823 2.807 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1c(F)cc(-c2ccc(=O)[nH]n2)cc1F ZINC000072116534 216012145 /nfs/dbraw/zinc/01/21/45/216012145.db2.gz CVWBBUYUSWNUBE-GFCCVEGCSA-N 1 0 349.381 2.968 1 0 EFAFRO CCn1cc[n+](CCC(C(N)=O)(c2ccccc2)c2ccccc2)c1C ZINC000026828043 212536155 /nfs/dbraw/zinc/53/61/55/212536155.db2.gz OMKHKRVRNMNVFH-UHFFFAOYSA-O 1 0 348.470 2.966 1 0 EFAFRO Nc1nc2c3cc(Cl)ccc3oc2c(N2C[C@@H]3CCC[NH2+][C@@H]3C2)n1 ZINC000073156200 216357810 /nfs/dbraw/zinc/35/78/10/216357810.db2.gz IGBRITSERKDILS-JOYOIKCWSA-N 1 0 343.818 2.800 1 0 EFAFRO CC(C)(C)c1cc(=O)[nH]c(-c2ccccc2C[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000023192040 212360082 /nfs/dbraw/zinc/36/00/82/212360082.db2.gz RMIDCDQTGZSTNW-OAHLLOKOSA-N 1 0 341.455 2.691 1 0 EFAFRO COc1ccccc1COC[C@@H](c1ccccc1)N1CC[NH2+]CC1 ZINC000022926713 212336183 /nfs/dbraw/zinc/33/61/83/212336183.db2.gz VBFXLLHVYMUBKK-IBGZPJMESA-N 1 0 326.440 2.858 1 0 EFAFRO COC(=O)[C@H]1C[C@]23CCC[N@@H+]4CC[C@]5(c6ccccc6N[C@@]15CC2)[C@H]43 ZINC000230182240 242245067 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COc1ccc(C2(NC(C)=O)CC[NH+](Cc3cccnc3)CC2)cc1 ZINC000004927323 210326034 /nfs/dbraw/zinc/32/60/34/210326034.db2.gz BLRHINVNQZOOKK-UHFFFAOYSA-N 1 0 339.439 2.718 3 0 EFAFRO C[NH+]1CCN(c2ccc3[nH]c(-c4n[nH]c5ccccc54)nc3c2)CC1 ZINC000036176911 132390701 /nfs/dbraw/zinc/39/07/01/132390701.db2.gz RBOQJYWZBIOHKR-UHFFFAOYSA-N 1 0 332.411 2.858 1 0 EFAFRO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[N@@H+](C2CCCC2)CC[C@]314 ZINC000169341401 226548700 /nfs/dbraw/zinc/54/87/00/226548700.db2.gz CKMDOXPMGOIRIN-PVHGPHFFSA-N 1 0 339.435 2.511 1 0 EFAFRO Cc1nc(CN(C)[C@@H]2CC[N@H+](Cc3ccc4ccccc4n3)C2)no1 ZINC000076047352 472251019 /nfs/dbraw/zinc/25/10/19/472251019.db2.gz ZKHLLZKAVRRBCR-QGZVFWFLSA-N 1 0 337.427 2.633 1 0 EFAFRO CC1(C)C[C@@]1(C(=O)NCCCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000874060199 1290186412 /nfs/dbraw/zinc/18/64/12/1290186412.db2.gz UBGWPCADLKGFKD-FQEVSTJZSA-N 1 0 348.462 2.722 1 0 EFAFRO CCC[NH+](CCC)CCNS(=O)(=O)c1cccc2cccnc21 ZINC000002465300 1094693192 /nfs/dbraw/zinc/69/31/92/1094693192.db2.gz WUWVPWXNCKDDTJ-UHFFFAOYSA-N 1 0 335.473 2.635 1 0 EFAFRO C[NH+](C)CCCOc1ccc(-c2nc3cc(C(N)=O)ccc3[nH]2)cc1 ZINC000028959948 1099458147 /nfs/dbraw/zinc/45/81/47/1099458147.db2.gz OQFBSGVYYODJLB-UHFFFAOYSA-N 1 0 338.411 2.659 1 0 EFAFRO COc1cc2c(cc1O)C=[N+]1CCc3cc(OC)c(OC)cc3[C@@H]1C2 ZINC000064528071 214790209 /nfs/dbraw/zinc/79/02/09/214790209.db2.gz CQJQKNXOVRQJAK-INIZCTEOSA-O 1 0 340.399 2.703 1 0 EFAFRO COC(=O)c1ccc2c(c1)c1c3c(cc4c1C[NH2+]CC4)CCC(=O)n23 ZINC000013558731 201900079 /nfs/dbraw/zinc/90/00/79/201900079.db2.gz YANNOGLYWKJWIU-UHFFFAOYSA-N 1 0 334.375 2.813 1 0 EFAFRO CC[N@@H+]1CCCC[C@@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1 ZINC000003951826 210093951 /nfs/dbraw/zinc/09/39/51/210093951.db2.gz QCORICSISJGQIZ-GFCCVEGCSA-N 1 0 339.867 2.995 1 0 EFAFRO O=C(Cc1ccc2c(c1)CCC2=O)N1CCCC[C@H]1C[NH+]1CCCC1 ZINC000003797513 210074781 /nfs/dbraw/zinc/07/47/81/210074781.db2.gz GHHSMNQHLKTOFC-SFHVURJKSA-N 1 0 340.467 2.835 1 0 EFAFRO COCC[N@@H+]1CCC[C@]2(CCN(Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212264 202034756 /nfs/dbraw/zinc/03/47/56/202034756.db2.gz MLPLILQUFIEBMQ-IBGZPJMESA-N 1 0 349.544 2.956 1 0 EFAFRO c1ccc2c(c1)Cc1ccccc1N1O[C@H](CN3CC[NH2+]CC3)C[C@H]21 ZINC000022924369 202095823 /nfs/dbraw/zinc/09/58/23/202095823.db2.gz ONUZLDLDGNZGFE-GHTZIAJQSA-N 1 0 335.451 2.748 1 0 EFAFRO C[NH+](C)CCCn1c2ccccc2nc1Cn1nnc2ccccc21 ZINC000026258829 202140103 /nfs/dbraw/zinc/14/01/03/202140103.db2.gz PVBBPUXGECZDST-UHFFFAOYSA-N 1 0 334.427 2.781 1 0 EFAFRO C[N@@H+]1CCC[C@@H]1Cn1c2ccccc2nc1Cn1nnc2ccccc21 ZINC000026275886 202140877 /nfs/dbraw/zinc/14/08/77/202140877.db2.gz WOHHYIKAACTLGO-OAHLLOKOSA-N 1 0 346.438 2.924 1 0 EFAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(C=O)cc2)C1C(=O)OC ZINC000026385807 202142882 /nfs/dbraw/zinc/14/28/82/202142882.db2.gz SDDDDTFBAWGGJK-WECAROLCSA-N 1 0 329.352 2.920 1 0 EFAFRO COC(=O)[C@H]1[C@H]2C[C@@H](O)[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)[N@@H+]2C ZINC000026579344 202144896 /nfs/dbraw/zinc/14/48/96/202144896.db2.gz NXVJVSJZXNWIHP-WMESBKTJSA-N 1 0 344.238 2.704 1 0 EFAFRO O=C(CC[N@@H+]1CCN2Cc3ccccc3C[C@@H]2C1)Nc1ccccc1 ZINC000026749503 202147254 /nfs/dbraw/zinc/14/72/54/202147254.db2.gz HKLZAQJPWYRGFZ-HXUWFJFHSA-N 1 0 335.451 2.758 1 0 EFAFRO COc1ccc2c3c1O[C@H]1[C@H](O)C(C)(C)[C@H](C)[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027764589 202160479 /nfs/dbraw/zinc/16/04/79/202160479.db2.gz JXAPKKGKSNRZHO-YYGRUWFCSA-N 1 0 343.467 2.607 1 0 EFAFRO CCCCC(=O)n1c(OC)cc2c1=C(C[NH3+])[C@H]1CCCC[C@H](C)[C@H]1C=2 ZINC000027193593 202153168 /nfs/dbraw/zinc/15/31/68/202153168.db2.gz AYTZUXJMCXLTAG-BHYGNILZSA-N 1 0 344.499 2.673 1 0 EFAFRO CC[NH+](CC)[C@H](C)CN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000027564657 202157740 /nfs/dbraw/zinc/15/77/40/202157740.db2.gz VBYZULOIJNYLBC-FOIQADDNSA-N 1 0 328.456 2.750 1 0 EFAFRO CCOC(=O)[C@@H]1[C@H]2[C@@H](C)C[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000028113629 202165983 /nfs/dbraw/zinc/16/59/83/202165983.db2.gz GOWHKVHJZLPLIR-JVNPIMRCSA-N 1 0 331.412 2.504 1 0 EFAFRO CCCCOc1ccc2c3c1O[C@H]1[C@H](O)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000028765211 202176374 /nfs/dbraw/zinc/17/63/74/202176374.db2.gz JSRRLKCQVUJIDE-FSWWCVKVSA-N 1 0 341.451 2.671 1 0 EFAFRO COc1cc2c(cc1OC)C(C)[N+](=O)[C@H](c1ccc3c(c1)OCO3)N2 ZINC000028767828 202176410 /nfs/dbraw/zinc/17/64/10/202176410.db2.gz YJMPKDVQBGCHFL-GOSISDBHSA-N 1 0 342.351 2.876 1 0 EFAFRO Nc1cc[nH+]cc1-c1cc(F)cc(-n2nnc(-c3ccccn3)n2)c1 ZINC000028397529 202170386 /nfs/dbraw/zinc/17/03/86/202170386.db2.gz NNWSAEWLBVFNMP-UHFFFAOYSA-N 1 0 333.330 2.508 1 0 EFAFRO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2s1 ZINC000028394908 202170497 /nfs/dbraw/zinc/17/04/97/202170497.db2.gz SECGNUGWSCMGKD-WHOFXGATSA-N 1 0 345.468 2.843 1 0 EFAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH2+]Cc1ccc[nH]1 ZINC000029128000 202182392 /nfs/dbraw/zinc/18/23/92/202182392.db2.gz SZXFAVGUAGOGII-YLJYHZDGSA-N 1 0 325.456 2.931 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[C@@H]2CCCC[N@@H+]2C1 ZINC000029547790 202189031 /nfs/dbraw/zinc/18/90/31/202189031.db2.gz LPVJHMQDUGFQIL-RYUDHWBXSA-N 1 0 337.851 2.678 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]2C1 ZINC000029547705 202189601 /nfs/dbraw/zinc/18/96/01/202189601.db2.gz XCRYPPFCGUXBDD-VXGBXAGGSA-N 1 0 337.851 2.678 1 0 EFAFRO [NH3+][C@@H]1CCc2[nH]c3ccc(S(=O)(=O)c4ccccc4)cc3c2C1 ZINC000034028495 202271958 /nfs/dbraw/zinc/27/19/58/202271958.db2.gz GGGUCGXTROTHDZ-GFCCVEGCSA-N 1 0 326.421 2.817 1 0 EFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1ccc(F)cc1 ZINC000034634526 202274245 /nfs/dbraw/zinc/27/42/45/202274245.db2.gz OQFNODATXJBYQO-RBUKOAKNSA-N 1 0 339.414 2.656 1 0 EFAFRO [NH3+]CCNC(=O)c1cc2c3ccccc3n(Cc3ccccc3)c2cn1 ZINC000035067632 202286238 /nfs/dbraw/zinc/28/62/38/202286238.db2.gz AOZOVECRPSSPLO-UHFFFAOYSA-N 1 0 344.418 2.926 1 0 EFAFRO O[C@@H](C[NH+]1CCOCC1)[C@H](c1ccccc1)n1ccc2ccccc21 ZINC000035839989 202310390 /nfs/dbraw/zinc/31/03/90/202310390.db2.gz DXTDNUFZTNALDJ-SFTDATJTSA-N 1 0 336.435 2.924 1 0 EFAFRO Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C[NH3+])ccn32)n1 ZINC000036160922 202317316 /nfs/dbraw/zinc/31/73/16/202317316.db2.gz RVEZBRFQDOVAKL-UHFFFAOYSA-N 1 0 334.358 2.638 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H](C)[NH2+]CC12CCC2 ZINC000027759047 212577324 /nfs/dbraw/zinc/57/73/24/212577324.db2.gz PLJGICNHIQYCTK-BONVTDFDSA-N 1 0 337.851 2.581 1 0 EFAFRO O=C(O[C@H]1C[NH+]2CCC1CC2)[C@H](c1ccccc1)C1(O)CCCC1 ZINC000001640735 201359193 /nfs/dbraw/zinc/35/91/93/201359193.db2.gz ZMPSKFMPHXKCJA-ROUUACIJSA-N 1 0 329.440 2.713 1 0 EFAFRO C[N@@H+]1CC[C@@H](C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)C1 ZINC000071317230 203092151 /nfs/dbraw/zinc/09/21/51/203092151.db2.gz WJAPFKRDKPDSGT-SAJDGTNDSA-N 1 0 342.483 2.617 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(N3CCC(C[NH3+])CC3)c2c1 ZINC000073195812 203259519 /nfs/dbraw/zinc/25/95/19/203259519.db2.gz AJTOHJCCSZEGME-UHFFFAOYSA-N 1 0 339.443 2.912 1 0 EFAFRO CCC[NH2+]C[C@H](O)COc1ccccc1C(=O)c1ccc(C)cc1 ZINC000084689874 203535549 /nfs/dbraw/zinc/53/55/49/203535549.db2.gz JASUGYSNIDYMAN-KRWDZBQOSA-N 1 0 327.424 2.965 1 0 EFAFRO Ic1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)c1 ZINC000101387171 204006930 /nfs/dbraw/zinc/00/69/30/204006930.db2.gz LXIOTZOSBNBEKN-PTEHBNRSSA-N 1 0 329.181 2.953 1 0 EFAFRO COC(=O)c1cc2c(c(OC)ccc2OC[C@@H]([NH3+])CC(C)C)n1C ZINC000103224962 204068028 /nfs/dbraw/zinc/06/80/28/204068028.db2.gz KXRMAJWBUPLEGI-LBPRGKRZSA-N 1 0 334.416 2.726 1 0 EFAFRO CC(C)[NH+]1CCC2(C[C@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000103244116 204069365 /nfs/dbraw/zinc/06/93/65/204069365.db2.gz DQRBPCUQZWNCKA-IBGZPJMESA-N 1 0 347.547 2.974 1 0 EFAFRO CCCc1cc(NC(=O)NC)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000169317254 206550467 /nfs/dbraw/zinc/55/04/67/206550467.db2.gz DRVONQJALNRWIA-OAHLLOKOSA-N 1 0 337.464 2.518 1 0 EFAFRO C[C@@H](c1cccnc1)[N@H+](C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067851154 274278657 /nfs/dbraw/zinc/27/86/57/274278657.db2.gz RGJQCKMRUKKWKY-LBPRGKRZSA-N 1 0 337.379 2.845 1 0 EFAFRO CC(C)c1cnc(CN(C)[C@@H]2CC[N@H+](CCCc3cnn(C)c3)C2)o1 ZINC000078892144 472785478 /nfs/dbraw/zinc/78/54/78/472785478.db2.gz WODIWRRPADCNMQ-QGZVFWFLSA-N 1 0 345.491 2.670 1 0 EFAFRO CCc1cnc(N2CC[NH+](Cc3ccccc3-c3cn[nH]c3)CC2)nc1 ZINC000066080434 536059443 /nfs/dbraw/zinc/05/94/43/536059443.db2.gz NHKLMKXWYFTXGA-UHFFFAOYSA-N 1 0 348.454 2.751 1 0 EFAFRO COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@@H](C2)[NH2+]CC3 ZINC000014559010 571711835 /nfs/dbraw/zinc/71/18/35/571711835.db2.gz OHDQLTAYHMLRBA-GFCCVEGCSA-N 1 0 327.380 2.828 1 0 endogenous,in-man EFAFRO Cc1c(C[NH2+][C@H]2CCCc3ccccc32)cnc2nc(N)nc(N)c12 ZINC000005891443 581092149 /nfs/dbraw/zinc/09/21/49/581092149.db2.gz GKDWTPXQNDNXFE-HNNXBMFYSA-N 1 0 334.427 2.665 1 0 EFAFRO C[C@H](CCc1ccc(C(N)=O)cc1)[NH2+]CC(=O)c1ccc(F)c(F)c1 ZINC000014958617 581095150 /nfs/dbraw/zinc/09/51/50/581095150.db2.gz UVQQKWLGLLGFQP-GFCCVEGCSA-N 1 0 346.377 2.857 1 0 EFAFRO COc1ccc(C[C@H]2CNC(=[NH2+])N=C2N)cc1OCc1ccccc1 ZINC000013757875 581096234 /nfs/dbraw/zinc/09/62/34/581096234.db2.gz SCYCHUCWKNMIIH-HNNXBMFYSA-N 1 0 338.411 2.538 1 0 EFAFRO C[NH+](C)CC[C@@H](c1ccc(OCc2ccccc2)cc1)n1ncnn1 ZINC000058592800 214598599 /nfs/dbraw/zinc/59/85/99/214598599.db2.gz WCOZCBPCIUIURC-IBGZPJMESA-N 1 0 337.427 2.793 1 0 EFAFRO O=C1NC(=O)[C@H](Cc2ccc(OCCC[NH+]3CCCCC3)cc2)S1 ZINC000049510732 214013646 /nfs/dbraw/zinc/01/36/46/214013646.db2.gz SEJKSBJJZVCKLO-INIZCTEOSA-N 1 0 348.468 2.836 1 0 EFAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(C=O)cc2)C1C(=O)OC ZINC000100028503 219089375 /nfs/dbraw/zinc/08/93/75/219089375.db2.gz SDDDDTFBAWGGJK-WUVIJCSQSA-N 1 0 329.352 2.920 1 0 EFAFRO CN1N=C2/C(=C/c3ccccc3)CN(C(N)=[NH2+])C[C@@H]2[C@@H]1c1ccccc1 ZINC000169331763 529831273 /nfs/dbraw/zinc/83/12/73/529831273.db2.gz YIMHBLGJKJATJG-PUKKJSDOSA-N 1 0 345.450 2.938 1 0 EFAFRO COCC(=O)N1CCC2(CCC[N@H+](Cc3ccccc3OC)C2)CC1 ZINC000004237985 210147851 /nfs/dbraw/zinc/14/78/51/210147851.db2.gz JKIXHZJESRFBMM-UHFFFAOYSA-N 1 0 346.471 2.546 1 0 EFAFRO O=C(Cn1[nH+]cc2c3ccccc3nc-2c1O)NCCc1ccccc1 ZINC000101786912 219164390 /nfs/dbraw/zinc/16/43/90/219164390.db2.gz DOUCPSDIUJKABQ-UHFFFAOYSA-N 1 0 346.390 2.601 1 0 EFAFRO Cc1ccc(Nc2ncnn3ccc(CN4CCC([NH3+])CC4)c23)cc1 ZINC000066252657 215028492 /nfs/dbraw/zinc/02/84/92/215028492.db2.gz DNUXMLXSNBBBRZ-UHFFFAOYSA-N 1 0 336.443 2.704 1 0 EFAFRO Cc1cccc(Nc2nc(NCCCC[NH3+])nc3cc[nH]c(=O)c32)c1 ZINC000045201374 213714369 /nfs/dbraw/zinc/71/43/69/213714369.db2.gz HQCCOJDDCNYUQL-UHFFFAOYSA-N 1 0 338.415 2.521 1 0 EFAFRO C[C@@H]1C[C@H](C)CN(C(=O)Cn2[nH+]cc3c4ccccc4nc-3c2O)C1 ZINC000102642192 219217257 /nfs/dbraw/zinc/21/72/57/219217257.db2.gz JRXZBKVRWAGTSX-BETUJISGSA-N 1 0 338.411 2.746 1 0 EFAFRO C[C@H]1C[C@H](C)CN(C(=O)Cn2[nH+]cc3c4ccccc4nc-3c2O)C1 ZINC000102642196 219217325 /nfs/dbraw/zinc/21/73/25/219217325.db2.gz JRXZBKVRWAGTSX-STQMWFEESA-N 1 0 338.411 2.746 1 0 EFAFRO Cc1ccccc1C(=O)N1C[C@H]2[C@H](C[N@H+](C)CCc3ccccn3)[C@H]2C1 ZINC000102867276 219236913 /nfs/dbraw/zinc/23/69/13/219236913.db2.gz WNSGXUMKPLRTAW-MZADTFQBSA-N 1 0 349.478 2.883 1 0 EFAFRO CCC1(CC)C[C@H](C[NH+]2CCN(c3ccc(O)cc3)CC2)OC1=O ZINC000103221305 219271704 /nfs/dbraw/zinc/27/17/04/219271704.db2.gz QZEUGCAGTXMMLV-QGZVFWFLSA-N 1 0 332.444 2.636 1 0 EFAFRO COc1ccc(C[C@@H]2CC[C@H](C[N@H+](C)C3CCN(C)CC3)O2)cc1 ZINC000067774011 215209706 /nfs/dbraw/zinc/20/97/06/215209706.db2.gz PRDQTRGGCWVGMF-VQTJNVASSA-N 1 0 332.488 2.811 1 0 EFAFRO O=S(=O)(CCC[NH+]1CCCC1)Cc1ccc(Br)cc1 ZINC000103249146 219275690 /nfs/dbraw/zinc/27/56/90/219275690.db2.gz UCJCZKWYMCZYOT-UHFFFAOYSA-N 1 0 346.290 2.850 1 0 EFAFRO CC[C@@H](C)[NH2+]CCS(=O)(=O)Cc1ccc(Br)cc1 ZINC000103249136 219275773 /nfs/dbraw/zinc/27/57/73/219275773.db2.gz JGKLPYOYQHXEMX-LLVKDONJSA-N 1 0 334.279 2.752 1 0 EFAFRO O=C(/C=C/c1cccc(Br)c1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103257396 219277577 /nfs/dbraw/zinc/27/75/77/219277577.db2.gz JNFFOHYPLIQVOF-TWRSITDPSA-N 1 0 335.245 2.530 1 0 EFAFRO CCO[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OCC)OCO5 ZINC000103268951 219280732 /nfs/dbraw/zinc/28/07/32/219280732.db2.gz BFBYGHLNECPPOT-VNTMZGSJSA-N 1 0 343.423 2.837 1 0 EFAFRO Cc1cccc(C)c1NC(=O)CNC(=O)[C@H]1CC(C)(C)[NH2+]C1(C)C ZINC000040466836 213310159 /nfs/dbraw/zinc/31/01/59/213310159.db2.gz ODDRCAVSPHIXLT-CQSZACIVSA-N 1 0 331.460 2.525 1 0 EFAFRO O=C(c1ccc(-c2cc(O)c3ncccc3c2)cc1)N1CC[NH2+]CC1 ZINC000036380975 213092262 /nfs/dbraw/zinc/09/22/62/213092262.db2.gz ONRKZTTUEQSOTC-UHFFFAOYSA-N 1 0 333.391 2.653 3 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(-c2ccc(=O)[nH]n2)c(F)c1 ZINC000072118812 216012809 /nfs/dbraw/zinc/01/28/09/216012809.db2.gz WGBQXIANYLTAHQ-CYBMUJFWSA-N 1 0 331.391 2.829 1 0 EFAFRO Cc1cnc2c(NCC[NH3+])nc3cc(-c4nccs4)sc3n12 ZINC000028950707 212645089 /nfs/dbraw/zinc/64/50/89/212645089.db2.gz MPOVOQADOQCZTR-UHFFFAOYSA-N 1 0 330.442 2.747 1 0 EFAFRO Cc1ccc(C[NH3+])cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1 ZINC000028950547 212644840 /nfs/dbraw/zinc/64/48/40/212644840.db2.gz PUICRHPFLMHXCN-UHFFFAOYSA-N 1 0 348.410 2.830 1 0 EFAFRO Cc1cc(C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1 ZINC000027990381 212592797 /nfs/dbraw/zinc/59/27/97/212592797.db2.gz XOOICDUXOJZUQT-UHFFFAOYSA-N 1 0 333.477 2.604 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(-c2cnn(C)c(=O)c2)cc1 ZINC000073297556 216374121 /nfs/dbraw/zinc/37/41/21/216374121.db2.gz QJAUWCVZCCDKQC-OAHLLOKOSA-N 1 0 327.428 2.701 1 0 EFAFRO OCC[C@@H]1CN(Cc2ccc(F)cc2)CC[N@@H+]1CCc1ccccc1 ZINC000023360364 212370991 /nfs/dbraw/zinc/37/09/91/212370991.db2.gz BQTFWTWZSICKCS-OAQYLSRUSA-N 1 0 342.458 2.937 3 0 EFAFRO c1ccc2c(c1)Cc1ccccc1N1O[C@H](CN3CC[NH2+]CC3)C[C@@H]21 ZINC000022924361 212333685 /nfs/dbraw/zinc/33/36/85/212333685.db2.gz ONUZLDLDGNZGFE-RXVVDRJESA-N 1 0 335.451 2.748 1 0 EFAFRO C[NH+]1CCN(Cc2cccc(NC(=S)c3ccccn3)c2)CC1 ZINC000022443573 212298068 /nfs/dbraw/zinc/29/80/68/212298068.db2.gz CZICEFFMNZDBMF-UHFFFAOYSA-N 1 0 326.469 2.617 1 0 EFAFRO COc1cc(F)ccc1-c1nc(-c2c(C)ncc3c2CC[NH2+]C3)no1 ZINC000020293480 212117251 /nfs/dbraw/zinc/11/72/51/212117251.db2.gz IZWKMQVNLIQZCS-UHFFFAOYSA-N 1 0 340.358 2.900 1 0 EFAFRO O=C(N[C@@H]1CCCC[C@H]1[NH+]1CCCCC1)[C@H]1COc2ccccc2O1 ZINC000084728770 217637577 /nfs/dbraw/zinc/63/75/77/217637577.db2.gz VXURAOQYNNOPKH-GPMSIDNRSA-N 1 0 344.455 2.740 1 0 EFAFRO COc1ccc(CC[NH2+]C[C@H]2CNc3ccccc3O2)cc1OC ZINC000013780777 211637391 /nfs/dbraw/zinc/63/73/91/211637391.db2.gz UHJPXXSPEMKOOA-HNNXBMFYSA-N 1 0 328.412 2.709 1 0 EFAFRO O=C1N(Cc2cccnc2)CCC[C@]12CC[N@@H+](C1CCSCC1)C2 ZINC000012435766 211379840 /nfs/dbraw/zinc/37/98/40/211379840.db2.gz MFYZXSFIRUXUOC-LJQANCHMSA-N 1 0 345.512 2.792 1 0 EFAFRO c1nc2ncnc(N3CCC4(CC3)C[C@H](c3ccccc3)CC[NH2+]4)c2[nH]1 ZINC000095920828 218450343 /nfs/dbraw/zinc/45/03/43/218450343.db2.gz BBLBYIXSHRFYPM-MRXNPFEDSA-N 1 0 348.454 2.859 1 0 in-vitro EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+]2CCC[C@@]2(C)C1 ZINC000169300953 532952626 /nfs/dbraw/zinc/95/26/26/532952626.db2.gz HXCCUPPCGFPBKO-DIFFPNOSSA-N 1 0 337.851 2.678 1 0 EFAFRO COC1=C(OC)C2=C(CC1)C[C@H]1[C@@H]3C[C@@H]4OCO[C@@H]4C[C@@H]3CC[N@@H+]1C2 ZINC000169300113 533031050 /nfs/dbraw/zinc/03/10/50/533031050.db2.gz RGAUNSXGSUQSRV-FOQHCXHFSA-N 1 0 347.455 2.827 1 0 EFAFRO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)Cn1cc2c(n1)CCCC2 ZINC000005147697 210399838 /nfs/dbraw/zinc/39/98/38/210399838.db2.gz SPWRAWWPZCLIEF-HZPDHXFCSA-N 1 0 332.492 2.531 3 0 EFAFRO c1cnn(C[C@@H]2C[C@H]3C[N@H+](CC4CC4)CC[C@@H]3N2c2nccs2)c1 ZINC000299842651 257655486 /nfs/dbraw/zinc/65/54/86/257655486.db2.gz IEQSDFAELFINND-ULQDDVLXSA-N 1 0 343.500 2.719 1 0 EFAFRO O=c1cc(N2CC[NH2+]CC2)c2c(OCc3ccccc3)cccc2o1 ZINC000049942726 132178083 /nfs/dbraw/zinc/17/80/83/132178083.db2.gz VIUPDAHLYQUIBK-UHFFFAOYSA-N 1 0 336.391 2.782 1 0 EFAFRO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@@H]3[NH2+]CC2)OCO4 ZINC000014612188 571715174 /nfs/dbraw/zinc/71/51/74/571715174.db2.gz JWXKBCGJLCEZTJ-ZDUSSCGKSA-N 1 0 325.364 2.842 1 0 endogenous,in-man EFAFRO C=C1[NH2+]C(=C)C(C(=O)OCCSC)[C@@H](C)C1C(=O)OCCOC ZINC000100038152 219089000 /nfs/dbraw/zinc/08/90/00/219089000.db2.gz PGCIRNRAFNOEHF-ZSNVJIKNSA-N 1 0 343.445 2.710 1 0 EFAFRO C[C@@H](C1=CN[C@H]2N=CC=C[C@H]12)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100033087 219089173 /nfs/dbraw/zinc/08/91/73/219089173.db2.gz PGYMFAVRLSKQPB-POZUXBRTSA-N 1 0 342.874 2.921 1 0 EFAFRO C[N@@H+]1CC[C@@]23c4c5c(OC(C)(C)C)ccc4C[C@@H]1[C@H]2C=C[C@H](O)[C@@H]3O5 ZINC000169301854 529802733 /nfs/dbraw/zinc/80/27/33/529802733.db2.gz KGAFKGNBYPHAJK-YNEAIDSASA-N 1 0 341.451 2.670 1 0 EFAFRO CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CC[N@@H+](CC)C2)c1O ZINC000004475227 210196306 /nfs/dbraw/zinc/19/63/06/210196306.db2.gz RKXSQHTWNMDLJM-NSHDSACASA-N 1 0 340.851 2.688 1 0 EFAFRO NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)nc1 ZINC000101363795 219124026 /nfs/dbraw/zinc/12/40/26/219124026.db2.gz JFWPMQLTKWIWER-PIIMJCKOSA-N 1 0 337.423 2.755 1 0 EFAFRO NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccncc2)c1 ZINC000101366365 219124519 /nfs/dbraw/zinc/12/45/19/219124519.db2.gz JZADUPQYVWWLBA-IZZQQSIFSA-N 1 0 337.423 2.755 1 0 EFAFRO C[C@H](c1cccc(N)n1)N(CCCC[NH3+])Cc1nc2ccccc2[nH]1 ZINC000066076153 215007002 /nfs/dbraw/zinc/00/70/02/215007002.db2.gz PVNOQBSJJFCQGF-CQSZACIVSA-N 1 0 338.459 2.842 1 0 EFAFRO CC(C)C[N@@H+]1CC[C@]2(C1)CCCN(S(=O)(=O)c1ccccc1)C2 ZINC000003955761 210095469 /nfs/dbraw/zinc/09/54/69/210095469.db2.gz JANGHJAHZHLIHX-SFHVURJKSA-N 1 0 336.501 2.819 1 0 EFAFRO [NH3+][C@H]1Cn2c(nc3cnc(F)cc32)C[C@@H]1c1cc(F)c(F)cc1F ZINC000043120558 213561260 /nfs/dbraw/zinc/56/12/60/213561260.db2.gz LNIBYAYSCYQWEJ-PELKAZGASA-N 1 0 336.292 2.655 1 0 EFAFRO CC[C@H](C)[C@H]([NH3+])COc1ccc(OC)c2c1cc(C(=O)OC)n2C ZINC000103224966 219272079 /nfs/dbraw/zinc/27/20/79/219272079.db2.gz DMJDAHNHGRWSCS-WCQYABFASA-N 1 0 334.416 2.726 1 0 EFAFRO O=C(N1CCC(Cc2ccccc2)CC1)N1C[C@H]2C[NH2+]C[C@H](C2)C1 ZINC000103243610 219274321 /nfs/dbraw/zinc/27/43/21/219274321.db2.gz ATEJRNHCCHSUPP-KDURUIRLSA-N 1 0 327.472 2.602 1 0 EFAFRO COCC[N@@H+]1CCC[C@]2(CCN(Cc3csc(C(C)=O)c3)C2)C1 ZINC000067934143 215253169 /nfs/dbraw/zinc/25/31/69/215253169.db2.gz HYSIFWLNIQDCAV-SFHVURJKSA-N 1 0 336.501 2.885 1 0 EFAFRO CNc1nc(N2CC[C@]3(CC[N@H+](C)C3)C2)nc2ccc(Cl)cc21 ZINC000040864557 213394889 /nfs/dbraw/zinc/39/48/89/213394889.db2.gz QIOUDBNJTQKJBH-KRWDZBQOSA-N 1 0 331.851 2.857 1 0 EFAFRO CC[C@H]1C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)C1=O ZINC000040670608 213367021 /nfs/dbraw/zinc/36/70/21/213367021.db2.gz JEBHHWOXEIAQTG-SMSDHWJMSA-N 1 0 327.424 2.569 1 0 EFAFRO C=C(c1cc(Cl)ccc1OC[C@@H](O)C[NH2+]C(C)C)n1cccn1 ZINC000040640010 213362331 /nfs/dbraw/zinc/36/23/31/213362331.db2.gz VSZOBMXRIOGVFU-HNNXBMFYSA-N 1 0 335.835 2.793 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[C@@H]2CCCC[N@H+]12 ZINC000040640260 213362322 /nfs/dbraw/zinc/36/23/22/213362322.db2.gz HMURYOKMSLQQOQ-RYUDHWBXSA-N 1 0 337.851 2.678 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[C@@H]2CCCC[N@@H+]2C1 ZINC000040503563 213324318 /nfs/dbraw/zinc/32/43/18/213324318.db2.gz SNMSBBCYVHAMAU-NEPJUHHUSA-N 1 0 337.851 2.535 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[C@H]2CCCC[N@@H+]2C1 ZINC000040503565 213324340 /nfs/dbraw/zinc/32/43/40/213324340.db2.gz SNMSBBCYVHAMAU-NWDGAFQWSA-N 1 0 337.851 2.535 1 0 EFAFRO Cc1cccc(S(=O)(=O)n2c3ccccc3c3c2CC[NH2+]CC3)c1 ZINC000040420464 213301395 /nfs/dbraw/zinc/30/13/95/213301395.db2.gz LSLKOXJCZQBMMT-UHFFFAOYSA-N 1 0 340.448 2.875 1 0 EFAFRO CS(=O)(=O)N(Cc1ccccc1Oc1ccccc1)[C@H]1CC[NH2+]C1 ZINC000040404567 213298933 /nfs/dbraw/zinc/29/89/33/213298933.db2.gz JBTZQUNHYUVAIK-INIZCTEOSA-N 1 0 346.452 2.602 1 0 EFAFRO COC(=O)[C@]12COCC[C@@H]3[C@H](c4c5ccccc5[nH]c41)[N@@H+](C)CC[C@@H]32 ZINC000040393153 213296853 /nfs/dbraw/zinc/29/68/53/213296853.db2.gz ITRBOGBMPGNZBO-AJRGADBESA-N 1 0 340.423 2.622 1 0 EFAFRO CC[C@]12CCC[N@@H+]3CC[C@@]4(c5ccccc5N5[C@H]4[C@]5(C(=O)OC)C1)[C@@H]32 ZINC000040393772 213296678 /nfs/dbraw/zinc/29/66/78/213296678.db2.gz KAKZHTWTQLTVIN-LLCDASJESA-N 1 0 338.451 2.707 1 0 EFAFRO CC(C)c1ccc(CCNS(=O)(=O)c2cccc(C(N)=[NH2+])c2)cc1 ZINC000040380309 213294780 /nfs/dbraw/zinc/29/47/80/213294780.db2.gz HMBXCGWDHUVNKU-UHFFFAOYSA-N 1 0 345.468 2.615 1 0 EFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1)c1ccsc1 ZINC000028522696 212622831 /nfs/dbraw/zinc/62/28/31/212622831.db2.gz IDMCHCLSPBXJTC-IAGOWNOFSA-N 1 0 327.453 2.578 1 0 EFAFRO CCN(CC)[C@@H](C[NH+](CC)CC)C(=O)Nc1cc(C)ccc1OC ZINC000026005766 212504450 /nfs/dbraw/zinc/50/44/50/212504450.db2.gz RXGGJOFHMFAYRM-KRWDZBQOSA-N 1 0 335.492 2.994 1 0 EFAFRO CC(C)[NH2+]C[C@@H](O)COc1ccc(NC(=O)c2cccs2)cc1 ZINC000025979930 212503255 /nfs/dbraw/zinc/50/32/55/212503255.db2.gz OLGDOUBTMVCMBZ-CQSZACIVSA-N 1 0 334.441 2.738 1 0 EFAFRO Nc1nc2c3cc(Cl)ccc3oc2c(N2C[C@H]3CCC[NH2+][C@H]3C2)n1 ZINC000073156196 216357442 /nfs/dbraw/zinc/35/74/42/216357442.db2.gz IGBRITSERKDILS-SKDRFNHKSA-N 1 0 343.818 2.800 1 0 EFAFRO Cc1n[nH]c(=O)cc1-c1ccc(OCCC[N@H+]2CCC[C@H]2C)cc1 ZINC000073279422 216373131 /nfs/dbraw/zinc/37/31/31/216373131.db2.gz OVNSLCAMMBQZNV-CQSZACIVSA-N 1 0 327.428 2.999 1 0 EFAFRO Cn1ncc(-c2ccc(OCCC[NH+]3CCCCC3)cc2)cc1=O ZINC000073297559 216374249 /nfs/dbraw/zinc/37/42/49/216374249.db2.gz IQDHHFRBYSXXIU-UHFFFAOYSA-N 1 0 327.428 2.702 1 0 EFAFRO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)c1nc(-c2cccnc2)no1 ZINC000020902351 212184670 /nfs/dbraw/zinc/18/46/70/212184670.db2.gz KMVCRKGDUVOZOC-OKILXGFUSA-N 1 0 343.431 2.514 1 0 EFAFRO Cc1nn(-c2ccccc2)c(C)c1-c1ccnc(N2CCC[NH2+]CC2)n1 ZINC000019787541 212066840 /nfs/dbraw/zinc/06/68/40/212066840.db2.gz GUGRKIBGYQXQEV-UHFFFAOYSA-N 1 0 348.454 2.746 1 0 EFAFRO CSCC(=O)N1CC[C@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000019759077 212062524 /nfs/dbraw/zinc/06/25/24/212062524.db2.gz ZIBSALLTUWXFCF-KRWDZBQOSA-N 1 0 333.501 2.505 1 0 EFAFRO NCC[NH2+]CCCNC(=O)c1cc(-c2ccccc2)nc2ccccc21 ZINC000019367581 212022206 /nfs/dbraw/zinc/02/22/06/212022206.db2.gz JSUUQGMIVHBXLZ-UHFFFAOYSA-N 1 0 348.450 2.570 1 0 EFAFRO Cn1cc[n+](C[C@@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)c1 ZINC000013651142 211599962 /nfs/dbraw/zinc/59/99/62/211599962.db2.gz GQPLLBAAMNDLKZ-IBGZPJMESA-N 1 0 333.411 2.614 1 0 EFAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cc2c(n1)CCCC2 ZINC000005147514 210399874 /nfs/dbraw/zinc/39/98/74/210399874.db2.gz WDAVYNFWUWQSGB-QGZVFWFLSA-N 1 0 332.492 2.533 1 0 EFAFRO Nc1c2c(c(C(=O)NCCC34CCC[NH+]3CCC4)cc1Cl)OCC2 ZINC000000006321 208548725 /nfs/dbraw/zinc/54/87/25/208548725.db2.gz PNROIWQNPITPBR-UHFFFAOYSA-N 1 0 349.862 2.605 1 0 EFAFRO Clc1cc(-c2cc3cnccc3c(N3CC[NH2+]CC3)n2)ccn1 ZINC000058568999 132804609 /nfs/dbraw/zinc/80/46/09/132804609.db2.gz GAEKZIARZJRZTM-UHFFFAOYSA-N 1 0 325.803 2.755 1 0 EFAFRO COc1cc2c3c(c1OC)-c1cc4c(cc1C[C@H]3[NH2+]CC2)OCO4 ZINC000014612187 571715212 /nfs/dbraw/zinc/71/52/12/571715212.db2.gz JWXKBCGJLCEZTJ-CYBMUJFWSA-N 1 0 325.364 2.842 1 0 endogenous,in-man EFAFRO CC[N@@H+]1CC[C@H](Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1 ZINC000049112648 581098262 /nfs/dbraw/zinc/09/82/62/581098262.db2.gz DPQBVVMJSPVZFJ-ZDUSSCGKSA-N 1 0 330.453 2.790 1 0 EFAFRO O=C1Nc2c(C[NH+]3CCCC3)ccnc2N(C2CC2)c2ncccc21 ZINC000005933756 581099507 /nfs/dbraw/zinc/09/95/07/581099507.db2.gz DSXLYCCTCAHHJC-UHFFFAOYSA-N 1 0 335.411 2.939 1 0 EFAFRO Cc1cc(C[N@@H+]2C[C@@H](OCC3CCOCC3)[C@H]3COC[C@H]32)oc1C ZINC000299842390 1311875881 /nfs/dbraw/zinc/87/58/81/1311875881.db2.gz OPKLGAZBFWTYCW-IPMKNSEASA-N 1 0 335.444 2.539 1 0 EFAFRO Cn1ncc2cc(CN3CCO[C@H](COc4ccccc4)C3)ccc21 ZINC000653728719 1321975095 /nfs/dbraw/zinc/97/50/95/1321975095.db2.gz VTMIVVXVKRPSGZ-IBGZPJMESA-N 1 0 337.423 2.853 1 0 EFAFRO O=C1NCN(c2ccccc2)C12CC[NH+](Cc1ccsc1)CC2 ZINC000028885710 1098537857 /nfs/dbraw/zinc/53/78/57/1098537857.db2.gz IWTNZBURNLPQET-UHFFFAOYSA-N 1 0 327.453 2.677 1 0 EFAFRO O=C(NC(=O)c1ccccc1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000013799179 1099129365 /nfs/dbraw/zinc/12/93/65/1099129365.db2.gz VVQSDIAXLRLSBM-UHFFFAOYSA-N 1 0 337.423 2.791 1 0 EFAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCC(=O)N1C1CCCCC1 ZINC000004708829 210254582 /nfs/dbraw/zinc/25/45/82/210254582.db2.gz BODBFNCFGIOJDZ-AEFFLSMTSA-N 1 0 349.519 2.691 1 0 EFAFRO O=[S@](C[C@@]1(O)C[NH+]2CCC1CC2)c1ccc(-c2ccccc2)cc1 ZINC000004631944 210235249 /nfs/dbraw/zinc/23/52/49/210235249.db2.gz QMSCSKLVZKGITR-RDPSFJRHSA-N 1 0 341.476 2.918 1 0 EFAFRO O=C1NCCn2c1cc1cc(OC3CC[NH+](CC4CC4)CC3)ccc12 ZINC000064548417 214791806 /nfs/dbraw/zinc/79/18/06/214791806.db2.gz HBHVWXDHDUQMRV-UHFFFAOYSA-N 1 0 339.439 2.638 1 0 EFAFRO O=C1NCCn2c1cc1cc(OCCC[NH+]3CCCCC3)ccc12 ZINC000064549225 214792106 /nfs/dbraw/zinc/79/21/06/214792106.db2.gz DDZUOFCXBAZBJH-UHFFFAOYSA-N 1 0 327.428 2.640 1 0 EFAFRO CC(=O)N[C@H]1CC[C@H](CC[NH+]2CCN(c3ccccc3)CC2)CC1 ZINC000100830668 219108671 /nfs/dbraw/zinc/10/86/71/219108671.db2.gz WDHYFDZSQKSUCX-KDURUIRLSA-N 1 0 329.488 2.894 1 0 EFAFRO NC(=O)c1cccc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)n1 ZINC000101363769 219123906 /nfs/dbraw/zinc/12/39/06/219123906.db2.gz JGLVVKZHGZIDGU-FVQHAEBGSA-N 1 0 337.423 2.755 1 0 EFAFRO NC(=O)c1ccc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cn1 ZINC000101363797 219124021 /nfs/dbraw/zinc/12/40/21/219124021.db2.gz IHHVZLHQDBHJII-VQFNDLOPSA-N 1 0 337.423 2.755 1 0 EFAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](Cc1cccc(OC(F)(F)F)c1)C2 ZINC000003814898 210076684 /nfs/dbraw/zinc/07/66/84/210076684.db2.gz GMRSQGMZHOCITF-SNVBAGLBSA-N 1 0 338.333 2.887 1 0 EFAFRO CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[N@@H+]2CCC[C@@H]12 ZINC000003796229 210075648 /nfs/dbraw/zinc/07/56/48/210075648.db2.gz QDTWANUYGDJQMC-NHYWBVRUSA-N 1 0 337.851 2.535 1 0 EFAFRO [NH3+]CCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccc(O)c1 ZINC000045336377 213725581 /nfs/dbraw/zinc/72/55/81/213725581.db2.gz ZGLFKBXFGLFUGJ-FQEVSTJZSA-N 1 0 335.407 2.696 1 0 EFAFRO CCCCN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000040892232 213397722 /nfs/dbraw/zinc/39/77/22/213397722.db2.gz HLQQIEZMTRFYMO-KRWDZBQOSA-N 1 0 332.469 2.993 1 0 EFAFRO O=C(c1c(O)ccc2cc(-c3cccc(O)c3)ccc21)N1CC[NH2+]CC1 ZINC000040875354 213396160 /nfs/dbraw/zinc/39/61/60/213396160.db2.gz VDNQZYGYULKQRK-UHFFFAOYSA-N 1 0 348.402 2.963 1 0 EFAFRO Clc1ccc(C2([n+]3nnnn3CCCc3ccccc3)CC2)cc1 ZINC000040767135 213384418 /nfs/dbraw/zinc/38/44/18/213384418.db2.gz GVWGLKMNLPMBHY-UHFFFAOYSA-N 1 0 340.838 2.784 1 0 EFAFRO COc1c2c(c3c4c1CC[NH2+][C@H]4Cc1ccc(O)c(OC)c1-3)OCO2 ZINC000015273860 290979565 /nfs/dbraw/zinc/97/95/65/290979565.db2.gz YXEGRGRGBCJQIV-NSHDSACASA-N 1 0 341.363 2.548 1 0 biogenic,in-vitro EFAFRO C=C(c1cc(Cl)ccc1OC[C@@H](O)C[NH2+]C(C)C)n1ccnc1 ZINC000040466598 213310142 /nfs/dbraw/zinc/31/01/42/213310142.db2.gz KUXZXMUDNXFJNC-HNNXBMFYSA-N 1 0 335.835 2.793 1 0 EFAFRO CCC[N@@H+]1CCCN(c2nc3ccccc3n2CCOCC)CC1 ZINC000038142544 213202518 /nfs/dbraw/zinc/20/25/18/213202518.db2.gz FYCVRXDLYQVHNU-UHFFFAOYSA-N 1 0 330.476 2.995 1 0 EFAFRO CC[C@@H](C[C@H](N)C(=O)N1CCCCC1)[NH2+]Cc1ccc(Cl)cc1 ZINC000036351235 213087628 /nfs/dbraw/zinc/08/76/28/213087628.db2.gz JNNGCIXRTQNRGM-IRXDYDNUSA-N 1 0 337.895 2.938 1 0 EFAFRO Cn1nc(-c2ccc(OCCC[NH+]3CCCCC3)cc2)ccc1=O ZINC000072108587 216010858 /nfs/dbraw/zinc/01/08/58/216010858.db2.gz RLFMOUXTFPMOEA-UHFFFAOYSA-N 1 0 327.428 2.702 1 0 EFAFRO Oc1cccc(F)c1-n1nc(OC2CC[NH2+]CC2)c2c1CCCC2 ZINC000072124849 216016650 /nfs/dbraw/zinc/01/66/50/216016650.db2.gz ITXRGZRPRZJEGV-UHFFFAOYSA-N 1 0 331.391 2.727 1 0 EFAFRO NC(=O)c1c[nH+]c(NC2CCOCC2)c2c3cc(F)ccc3[nH]c21 ZINC000072125103 216016928 /nfs/dbraw/zinc/01/69/28/216016928.db2.gz IEMSSHYKEDNTPV-UHFFFAOYSA-N 1 0 328.347 2.545 1 0 EFAFRO Cn1nc(-c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)ccc1=O ZINC000072178600 216066256 /nfs/dbraw/zinc/06/62/56/216066256.db2.gz BADBSYKFOODGTN-UHFFFAOYSA-N 1 0 338.455 2.512 1 0 EFAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH2+]Cc1ccncc1 ZINC000029127894 212652864 /nfs/dbraw/zinc/65/28/64/212652864.db2.gz NOZPULFYDFZTCM-TZIWHRDSSA-N 1 0 337.467 2.998 1 0 EFAFRO O=C(c1ccsc1)[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2[NH2+]1 ZINC000028397396 212618255 /nfs/dbraw/zinc/61/82/55/212618255.db2.gz DVCIZELVXOAPOP-TUUVXOQKSA-N 1 0 332.469 2.843 1 0 EFAFRO O=C1CN=C(c2ccccc2F)c2ccccc2N1C1CC[NH2+]CC1 ZINC000027766657 212577843 /nfs/dbraw/zinc/57/78/43/212577843.db2.gz IAQVESDMYAIDFF-UHFFFAOYSA-N 1 0 337.398 2.762 1 0 EFAFRO Cc1ccc2c(c1)oc(=O)c1c2CCN(C[C@@H](C)[NH+]2CCCC2)C1 ZINC000027743480 212575328 /nfs/dbraw/zinc/57/53/28/212575328.db2.gz PYWUUYAWNMUZGK-OAHLLOKOSA-N 1 0 326.440 2.944 1 0 EFAFRO CCOC(=O)c1c(NC(=O)Cc2ccccc2)sc2c1CC[NH2+]C2 ZINC000073157656 216358769 /nfs/dbraw/zinc/35/87/69/216358769.db2.gz DZPINZGHIYALDE-UHFFFAOYSA-N 1 0 344.436 2.752 1 0 EFAFRO C[C@](C(=O)O[C@H]1C[NH+]2CCC1CC2)(c1ccccc1)N1CCCC1 ZINC000073158558 216358792 /nfs/dbraw/zinc/35/87/92/216358792.db2.gz BNDUWEJKIVVMAZ-AZUAARDMSA-N 1 0 328.456 2.635 1 0 EFAFRO Cc1[nH]nc2nc3c(C)cc(O)cc3c(C[N@@H+]3CCCOCC3)c12 ZINC000073222478 216367403 /nfs/dbraw/zinc/36/74/03/216367403.db2.gz RTMNFVPPLIVCTL-UHFFFAOYSA-N 1 0 326.400 2.656 1 0 EFAFRO Cc1cc(Nc2ccc(Cl)cc2)n2nc(OCC[NH+](C)C)nc2n1 ZINC000073294397 216373816 /nfs/dbraw/zinc/37/38/16/216373816.db2.gz WJOZJFLCDMKNOJ-UHFFFAOYSA-N 1 0 346.822 2.770 1 0 EFAFRO c1ccc2c(c1)Cc1ccccc1N1O[C@@H](CN3CC[NH2+]CC3)C[C@@H]21 ZINC000022924366 212334562 /nfs/dbraw/zinc/33/45/62/212334562.db2.gz ONUZLDLDGNZGFE-NQIIRXRSSA-N 1 0 335.451 2.748 1 0 EFAFRO OCC[C@@H]1CN(C/C=C/c2ccco2)CC[N@@H+]1Cc1ccccc1 ZINC000020205772 212111914 /nfs/dbraw/zinc/11/19/14/212111914.db2.gz ZVCWPLKGGDEGMI-RRGNZLCHSA-N 1 0 326.440 2.862 3 0 EFAFRO O=C1CCOC[C@]2(C[N@H+](Cc3ccccc3)C[C@H]2c2ccccc2)N1 ZINC000019372640 212022796 /nfs/dbraw/zinc/02/27/96/212022796.db2.gz MRDGJFXRPQSQTQ-FPOVZHCZSA-N 1 0 336.435 2.561 1 0 EFAFRO C[C@H](COc1ccc(-c2cn[nH]c(=O)c2)cc1)C[NH+]1CCCCC1 ZINC000084704201 217633673 /nfs/dbraw/zinc/63/36/73/217633673.db2.gz VLVKQHNHQGVMFA-HNNXBMFYSA-N 1 0 327.428 2.938 1 0 EFAFRO C[C@@H]([NH2+]C[C@H]1COc2ccccc2O1)[C@@H]1COc2ccccc2O1 ZINC000012652261 211429002 /nfs/dbraw/zinc/42/90/02/211429002.db2.gz HEBNAYZDCNQROW-TYILLQQXSA-N 1 0 327.380 2.645 1 0 EFAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1nc(-c2cccnc2)no1 ZINC000009405768 211079473 /nfs/dbraw/zinc/07/94/73/211079473.db2.gz NMNMUVGYJUHYKT-HNNXBMFYSA-N 1 0 343.431 2.516 1 0 EFAFRO CN(C(=S)NC(=O)C12CC3CC(CC(C3)C1)C2)C1CC[NH+](C)CC1 ZINC000004931734 210327008 /nfs/dbraw/zinc/32/70/08/210327008.db2.gz VXJTUOYQMSYIBF-UHFFFAOYSA-N 1 0 349.544 2.630 3 0 EFAFRO CC[NH2+]C[C@@H]1C[C@H]([C@@H](c2ccc(C=O)cc2)C2CCCC2)N2C[C@]12O ZINC000085547863 560072184 /nfs/dbraw/zinc/07/21/84/560072184.db2.gz ULJXPTKJIUGSEN-CVVYCDDPSA-N 1 0 342.483 2.775 1 0 biogenic,in-vitro EFAFRO C[C@@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[N@H+](CCc2ccccc2)C1 ZINC000040974842 581092403 /nfs/dbraw/zinc/09/24/03/581092403.db2.gz JIMJKXHFKCOLAA-OAQYLSRUSA-N 1 0 348.450 2.868 1 0 EFAFRO O=c1[nH]c(CCC[N@H+]2CC=C(c3ccccc3)CC2)nc2c1CCC2 ZINC000040933132 581101235 /nfs/dbraw/zinc/10/12/35/581101235.db2.gz AOSPJDMQDSTSHD-UHFFFAOYSA-N 1 0 335.451 2.981 1 0 EFAFRO COc1cccc(-c2nc3cc(N4CC[NH+](C)CC4)ccc3[nH]2)c1O ZINC000587786224 1316555163 /nfs/dbraw/zinc/55/51/63/1316555163.db2.gz JGFMGPZMYFPOQI-UHFFFAOYSA-N 1 0 338.411 2.696 1 0 EFAFRO CCOC(=O)C1CCN(C2CC[NH+](CCc3ccccc3)CC2)CC1 ZINC000000221773 1335913639 /nfs/dbraw/zinc/91/36/39/1335913639.db2.gz WKQZRFLBAGRLKF-UHFFFAOYSA-N 1 0 344.499 2.969 1 0 EFAFRO c1ccc(OCC[NH+]2CCN(c3cccc4c3OCCO4)CC2)cc1 ZINC000013738298 1099127410 /nfs/dbraw/zinc/12/74/10/1099127410.db2.gz NGYYXZXCYRHMAK-UHFFFAOYSA-N 1 0 340.423 2.659 1 0 EFAFRO O=C1NCN(c2ccccc2)C12CC[NH+](C1Cc3ccccc3C1)CC2 ZINC000013806889 1099129105 /nfs/dbraw/zinc/12/91/05/1099129105.db2.gz CQRVSNCDRSTFOM-UHFFFAOYSA-N 1 0 347.462 2.582 1 0 EFAFRO CC[C@@H](C)[C@H]1C[NH+]=C(N)N1CCCc1cc(OC)c(OC)c(OC)c1 ZINC000013662157 201907041 /nfs/dbraw/zinc/90/70/41/201907041.db2.gz ZRXUNEKPWNRLDV-UKRRQHHQSA-N 1 0 349.475 2.690 3 0 EFAFRO CC(=O)N1CCC([NH2+][C@H]2CCCN(Cc3ccc(Cl)cc3)C2)CC1 ZINC000019774142 202019457 /nfs/dbraw/zinc/01/94/57/202019457.db2.gz FGGSCCFHLZAGLU-IBGZPJMESA-N 1 0 349.906 2.905 1 0 EFAFRO OCC[C@H]1CN(C/C=C/c2ccco2)CC[N@@H+]1Cc1ccccc1 ZINC000020205776 202035056 /nfs/dbraw/zinc/03/50/56/202035056.db2.gz ZVCWPLKGGDEGMI-AMGQUURNSA-N 1 0 326.440 2.862 3 0 EFAFRO COCC[N@@H+]1CCC[C@@]2(CCN(Cc3nc4c(s3)CCCC4)C2)C1 ZINC000020212260 202035108 /nfs/dbraw/zinc/03/51/08/202035108.db2.gz MLPLILQUFIEBMQ-LJQANCHMSA-N 1 0 349.544 2.956 1 0 EFAFRO c1cc(Sc2ccc3c(c2)OCCO3)ccc1NC1=[NH+]CCN1 ZINC000025999083 202137332 /nfs/dbraw/zinc/13/73/32/202137332.db2.gz AWTBKMBUUHOYAF-UHFFFAOYSA-N 1 0 327.409 2.980 1 0 EFAFRO CC[NH+](CC)CCN[C@@H]1c2cccnc2COc2ccc(O)cc21 ZINC000026840363 202148830 /nfs/dbraw/zinc/14/88/30/202148830.db2.gz HJRINJMUUJCZMP-LJQANCHMSA-N 1 0 327.428 2.700 1 0 EFAFRO CN(C(=O)Cc1ccc2c(c1)OCO2)[C@@H]1CCCC[C@@H]1[NH+]1CCCC1 ZINC000026841478 202149290 /nfs/dbraw/zinc/14/92/90/202149290.db2.gz IHPVANFCGXCSFH-SJORKVTESA-N 1 0 344.455 2.823 1 0 EFAFRO CC[C@@H]1[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)C(=O)C1(C)C ZINC000027763900 202160656 /nfs/dbraw/zinc/16/06/56/202160656.db2.gz BVEUVOAMIGZTNY-FZXGXICSSA-N 1 0 341.451 2.903 1 0 EFAFRO CCC1=C(C)[NH2+][C@@H](OC)C(CCN2C(=O)c3ccccc3C2=O)=C1 ZINC000027210523 202152778 /nfs/dbraw/zinc/15/27/78/202152778.db2.gz HGIBGCCBJFDMOM-KRWDZBQOSA-N 1 0 326.396 2.859 1 0 EFAFRO CCCCC(=O)n1c(OC)cc2c1=C(C[NH3+])[C@H]1CCCC[C@@H](C)[C@H]1C=2 ZINC000027193600 202152956 /nfs/dbraw/zinc/15/29/56/202152956.db2.gz AYTZUXJMCXLTAG-HYVNUMGLSA-N 1 0 344.499 2.673 1 0 EFAFRO [NH3+][C@@H](C(=O)N1CCCC[C@@H]1C(=O)c1nccs1)C1CCCCC1 ZINC000028396524 202170302 /nfs/dbraw/zinc/17/03/02/202170302.db2.gz KZQMSNIMFOTBCW-ZIAGYGMSSA-N 1 0 335.473 2.615 1 0 EFAFRO C[NH+]1CCN(c2nc(-c3ccccc3)cc(-c3ccncc3)n2)CC1 ZINC000028466434 202171508 /nfs/dbraw/zinc/17/15/08/202171508.db2.gz OSIUTRLVLPBIBJ-UHFFFAOYSA-N 1 0 331.423 2.957 1 0 EFAFRO Cc1ccc(CC[NH2+]CC2(N(C)C)COc3ccccc3OC2)cc1 ZINC000028821256 202177971 /nfs/dbraw/zinc/17/79/71/202177971.db2.gz PLQQFQYHSIBALT-UHFFFAOYSA-N 1 0 340.467 2.899 1 0 EFAFRO [NH2+]=C(NN1CCOCC1)c1ccc2[nH]c(C=Cc3ccccc3)nc2c1 ZINC000028869073 202178847 /nfs/dbraw/zinc/17/88/47/202178847.db2.gz CTMQWXLRWCGKNL-RMKNXTFCSA-N 1 0 347.422 2.895 1 0 EFAFRO CC[NH2+][C@H]1CCc2c(OC)ccc(I)c2C1 ZINC000029212749 202182990 /nfs/dbraw/zinc/18/29/90/202182990.db2.gz XNFITHDJNZGZOG-VIFPVBQESA-N 1 0 331.197 2.767 1 0 EFAFRO CC[C@H]1C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@@H+]3C)[C@@H](O5)C1=O ZINC000029234261 202183223 /nfs/dbraw/zinc/18/32/23/202183223.db2.gz JEBHHWOXEIAQTG-ZPNBYNDSSA-N 1 0 327.424 2.569 1 0 EFAFRO CCC[C@@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000029468115 202187634 /nfs/dbraw/zinc/18/76/34/202187634.db2.gz UOMYPBRBOSUOCL-MWCLEWJTSA-N 1 0 341.451 2.960 1 0 EFAFRO CC(C)n1nc(C(=O)NC2C[C@H]3CC[C@@H](C2)[N@H+]3C)c2ccccc21 ZINC000029571305 202189608 /nfs/dbraw/zinc/18/96/08/202189608.db2.gz CSIOHIAJNDTLQF-GOOCMWNKSA-N 1 0 326.444 2.972 1 0 EFAFRO CC[N@@H+]1CC[C@@](O)(c2ccc(O)cc2)[C@@H](C(=O)c2ccc(O)cc2)C1 ZINC000031852373 202210882 /nfs/dbraw/zinc/21/08/82/202210882.db2.gz MCZXWOOFKFFDNJ-UYAOXDASSA-N 1 0 341.407 2.510 1 0 EFAFRO O=C(/C=C/c1ccccc1)N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1 ZINC000035846080 202310771 /nfs/dbraw/zinc/31/07/71/202310771.db2.gz CVJIJXSIQBMJHS-ITGJNFKXSA-N 1 0 347.462 2.917 1 0 EFAFRO CCOC(=O)Nc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000036177151 202317929 /nfs/dbraw/zinc/31/79/29/202317929.db2.gz YIKMNZPABUNBSL-NCOADZHNSA-N 1 0 346.427 2.994 1 0 EFAFRO CCN1C(=[NH+]CC(C)C)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000036379152 202323850 /nfs/dbraw/zinc/32/38/50/202323850.db2.gz JQCONGUJUJLFIQ-OIISXLGYSA-N 1 0 331.460 2.843 1 0 EFAFRO COc1ccc(-c2cc(C(=O)N3CCCC3)nc(C)c2C[NH3+])cc1 ZINC000066112807 202878542 /nfs/dbraw/zinc/87/85/42/202878542.db2.gz SWOGUHQEJJCLNE-UHFFFAOYSA-N 1 0 325.412 2.760 1 0 EFAFRO C[N@@H+]1CC[C@H](C(=O)N2CC[C@](O)(c3ccccc3)[C@H]3CCCC[C@@H]32)C1 ZINC000071317229 203091967 /nfs/dbraw/zinc/09/19/67/203091967.db2.gz WJAPFKRDKPDSGT-WBKMXMRLSA-N 1 0 342.483 2.617 1 0 EFAFRO [NH3+][C@H]1CCc2c(Br)ccc(Br)c2CC1=O ZINC000072104832 203162645 /nfs/dbraw/zinc/16/26/45/203162645.db2.gz KATGOXLVXGJULC-JTQLQIEISA-N 1 0 333.023 2.597 1 0 EFAFRO CC(C)Cn1c(C[NH3+])c(-c2ccccc2)c2ccc(C(N)=O)cc2c1=O ZINC000072106340 203163118 /nfs/dbraw/zinc/16/31/18/203163118.db2.gz RTMBBRZWYRXCJT-UHFFFAOYSA-N 1 0 349.434 2.882 1 0 EFAFRO Cn1cc(CC[N@H+](C)Cc2cn(C)nc2-c2ccccc2F)cn1 ZINC000020166172 212108261 /nfs/dbraw/zinc/10/82/61/212108261.db2.gz WSGIMKIJGYDCDW-UHFFFAOYSA-N 1 0 327.407 2.634 3 0 EFAFRO CN(C(=O)/C=C/C[NH+](C)C)c1ccc2nc(Cl)c3cncn3c2c1 ZINC000073164573 203258616 /nfs/dbraw/zinc/25/86/16/203258616.db2.gz AECWUIGFVNZNGR-SNAWJCMRSA-N 1 0 343.818 2.617 1 0 EFAFRO C[NH2+][C@H]1CCN(c2nc(N)nc3c4ccc(Cl)cc4sc32)C1 ZINC000073196167 203259728 /nfs/dbraw/zinc/25/97/28/203259728.db2.gz RNFQKTUMODKNGT-VIFPVBQESA-N 1 0 333.848 2.878 1 0 EFAFRO Cn1c2ccc(S(=O)(=O)n3cccc3)cc2c2c1C[C@H]1CC[C@@H]2[NH2+]1 ZINC000073197885 203259859 /nfs/dbraw/zinc/25/98/59/203259859.db2.gz UJWBECOMJZTGRV-DOMZBBRYSA-N 1 0 341.436 2.566 1 0 EFAFRO COc1ccc(N2N=[O+]C(=O)C2CNc2ccccc2Cl)cc1 ZINC000103191659 204066400 /nfs/dbraw/zinc/06/64/00/204066400.db2.gz KBMSLFINHFXTPA-UHFFFAOYSA-O 1 0 332.767 2.931 1 0 EFAFRO CC(C)NC(=O)SCC(CSC(=O)NC(C)C)C[NH+](C)C ZINC000103292636 204073281 /nfs/dbraw/zinc/07/32/81/204073281.db2.gz ROWZFPOPBSGDRQ-UHFFFAOYSA-N 1 0 335.539 2.867 1 0 EFAFRO c1ccc2c(c1)C[C@@H]2C[NH+]1CCN(c2cccc3c2OCCO3)CC1 ZINC000013743659 135702771 /nfs/dbraw/zinc/70/27/71/135702771.db2.gz SIYPDZLKOKKAJU-QGZVFWFLSA-N 1 0 336.435 2.920 1 0 EFAFRO Oc1ccccc1-c1cc(-c2ccccc2)nc(N2CC[NH2+]CC2)n1 ZINC000003683836 471455675 /nfs/dbraw/zinc/45/56/75/471455675.db2.gz LGMOLWUKHTZWJR-UHFFFAOYSA-N 1 0 332.407 2.926 1 0 EFAFRO COC(=O)[C@@]12CC[C@]3(C=CC[N@@H+]4CC[C@@]5(c6ccccc6N=C15)[C@@H]43)C2 ZINC000085990916 560063050 /nfs/dbraw/zinc/06/30/50/560063050.db2.gz NHBNAZNATVTUSA-KCLUMXDGSA-N 1 0 334.419 2.998 1 0 biogenic,in-vitro EFAFRO COCc1ccc(O)cc1CC[N@H+](C)[C@@H](C)[C@H](O)c1cccc(O)c1 ZINC000085486952 560076079 /nfs/dbraw/zinc/07/60/79/560076079.db2.gz KELUENRBHAWYTD-XOBRGWDASA-N 1 0 345.439 2.841 1 0 biogenic,in-vitro EFAFRO NC(=O)c1cccc2c1C(=O)N(c1cccc(C[NH+]3CCCC3)c1)C2 ZINC000045364319 581100595 /nfs/dbraw/zinc/10/05/95/581100595.db2.gz ISMZMNICARBKTE-UHFFFAOYSA-N 1 0 335.407 2.542 1 0 EFAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)[C@@H]1CCC(=O)N1C1CCCCC1 ZINC000004708834 210254730 /nfs/dbraw/zinc/25/47/30/210254730.db2.gz BODBFNCFGIOJDZ-WMZOPIPTSA-N 1 0 349.519 2.691 1 0 EFAFRO CCCc1c[nH]c([C@@H]2Cc3cc(Cl)ccc3N2C(=O)[C@H](C)[NH3+])n1 ZINC000004626781 210234744 /nfs/dbraw/zinc/23/47/44/210234744.db2.gz IOJGOMBPHWQRHH-BONVTDFDSA-N 1 0 332.835 2.993 1 0 EFAFRO O=[S@@](C[C@@]1(O)C[NH+]2CCC1CC2)c1ccc(-c2ccccc2)cc1 ZINC000004631943 210234505 /nfs/dbraw/zinc/23/45/05/210234505.db2.gz QMSCSKLVZKGITR-GBXCKJPGSA-N 1 0 341.476 2.918 1 0 EFAFRO C[C@H](C1=CN[C@H]2N=CC=C[C@H]12)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100033090 219088970 /nfs/dbraw/zinc/08/89/70/219088970.db2.gz PGYMFAVRLSKQPB-LSBZLQRGSA-N 1 0 342.874 2.921 1 0 EFAFRO O=C(NC1C[C@H]2CCC[C@@H](C1)[N@H+]2Cc1cccs1)N1CCOCC1 ZINC000004489308 210202223 /nfs/dbraw/zinc/20/22/23/210202223.db2.gz HGLWFBUMLZJGFO-MQVJKMGUSA-N 1 0 349.500 2.675 3 0 EFAFRO c1cc2c(ncc3ncn([C@H]4CC[C@H]([NH+]5CCOCC5)CC4)c32)[nH]1 ZINC000101537465 219133260 /nfs/dbraw/zinc/13/32/60/219133260.db2.gz SCIMUCMVZURYLT-OKILXGFUSA-N 1 0 325.416 2.729 1 0 EFAFRO Nc1nc(N)c2c([nH+]1)CC[C@H](CNc1cccc(Br)c1)C2 ZINC000003814881 210076301 /nfs/dbraw/zinc/07/63/01/210076301.db2.gz UAMDEXSCILGGGD-VIFPVBQESA-N 1 0 348.248 2.621 1 0 EFAFRO CCOc1ccc(NCC2C(=O)[O+]=NN2c2ccc(OC)cc2)cc1 ZINC000103172887 219265594 /nfs/dbraw/zinc/26/55/94/219265594.db2.gz RSCBBFUCRTVNOE-UHFFFAOYSA-O 1 0 342.375 2.676 1 0 EFAFRO O=C(/C=C/c1ccccc1)Nc1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000103245416 219274271 /nfs/dbraw/zinc/27/42/71/219274271.db2.gz ZZHSYFZGXKWLII-RMKNXTFCSA-N 1 0 325.387 2.887 1 0 EFAFRO C=C(c1cc(Cl)ccc1OC[C@H](O)C[NH2+]C(C)C)n1cccn1 ZINC000040640013 213363031 /nfs/dbraw/zinc/36/30/31/213363031.db2.gz VSZOBMXRIOGVFU-OAHLLOKOSA-N 1 0 335.835 2.793 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CCC[N@@H+]2[C@H](C)C1 ZINC000040631671 213362285 /nfs/dbraw/zinc/36/22/85/213362285.db2.gz HOVAWFSXXJAMFU-IJLUTSLNSA-N 1 0 337.851 2.676 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CC[C@H]2CCCC[N@@H+]21 ZINC000040640254 213362298 /nfs/dbraw/zinc/36/22/98/213362298.db2.gz HMURYOKMSLQQOQ-NEPJUHHUSA-N 1 0 337.851 2.678 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CC[N@H+]2[C@H](CC[C@@H]2C)C1 ZINC000040503476 213324754 /nfs/dbraw/zinc/32/47/54/213324754.db2.gz CGXTXQHOLLMJLO-SDDRHHMPSA-N 1 0 337.851 2.676 1 0 EFAFRO O=S(=O)(Nc1ccccc1Cl)c1ccc2c(c1)CC[NH2+]CC2 ZINC000040422418 213301977 /nfs/dbraw/zinc/30/19/77/213301977.db2.gz NPOBMXJWSAZOSE-UHFFFAOYSA-N 1 0 336.844 2.829 1 0 EFAFRO CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)C[C@H]1[N@@H+]2C ZINC000040394313 213296905 /nfs/dbraw/zinc/29/69/05/213296905.db2.gz CWRGICDKIVZZFB-JJXSEGSLSA-N 1 0 337.803 2.664 1 0 EFAFRO CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)c3ccc(Cl)cc3)C[C@@H]1[N@@H+]2C ZINC000040394312 213296499 /nfs/dbraw/zinc/29/64/99/213296499.db2.gz CWRGICDKIVZZFB-WCVJEAGWSA-N 1 0 337.803 2.664 1 0 EFAFRO COc1cc(OC)c2c(c1I)CC(C)(C)[NH2+]C2 ZINC000040380439 213294241 /nfs/dbraw/zinc/29/42/41/213294241.db2.gz MMXFJXGESXMLEC-UHFFFAOYSA-N 1 0 347.196 2.733 1 0 EFAFRO COc1cc2c[n+](C)c3c(c2cc1OC)Cc1c-3ccc(O)c1OC ZINC000001584875 209762733 /nfs/dbraw/zinc/76/27/33/209762733.db2.gz OJRUYWICUNEGGF-UHFFFAOYSA-O 1 0 338.383 2.967 1 0 EFAFRO Cc1ccc(C(=O)N[C@@H]2C3CC[NH+](CC3)[C@H]2Cc2cccnc2)s1 ZINC000035813337 213050300 /nfs/dbraw/zinc/05/03/00/213050300.db2.gz PIEZNFVNSICXLK-FUHWJXTLSA-N 1 0 341.480 2.887 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(-c2ccc(=O)n(C)n2)cc1 ZINC000072107017 216009276 /nfs/dbraw/zinc/00/92/76/216009276.db2.gz LWTPHINMYBPWKW-OAHLLOKOSA-N 1 0 327.428 2.701 1 0 EFAFRO CCCCN1c2nccc[n+]2C[C@@]1(O)c1ccc(Br)cc1 ZINC000072111396 216010793 /nfs/dbraw/zinc/01/07/93/216010793.db2.gz DJGDSHNMAWLELN-MRXNPFEDSA-N 1 0 349.252 2.597 1 0 EFAFRO COc1cc(OCCC[N@@H+]2CCC[C@H]2C)ccc1-c1ccc(=O)[nH]n1 ZINC000072116535 216012883 /nfs/dbraw/zinc/01/28/83/216012883.db2.gz VSCYFWPBZANBSJ-CQSZACIVSA-N 1 0 343.427 2.699 1 0 EFAFRO CC[C@@H]1C[N@H+](CCc2c[nH]c3ccccc23)CC[C@@]12CNC(=O)O2 ZINC000028761269 212635041 /nfs/dbraw/zinc/63/50/41/212635041.db2.gz LESREXLICNSFDT-DNVCBOLYSA-N 1 0 327.428 2.921 1 0 EFAFRO COc1cc2c(cc1OC)S[C@@H](C(=O)CCc1cc[n+](C)cc1)C2 ZINC000028398024 212618107 /nfs/dbraw/zinc/61/81/07/212618107.db2.gz KARHNKQSLZQOBJ-LJQANCHMSA-N 1 0 344.456 2.747 1 0 EFAFRO Nc1nc2c3ccc(Cl)cc3sc2c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073163112 216359584 /nfs/dbraw/zinc/35/95/84/216359584.db2.gz FGZLNYTVGSNYRI-IUCAKERBSA-N 1 0 331.832 2.631 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[NH+]3CCC(O)CC3)c2c1 ZINC000073166970 216359842 /nfs/dbraw/zinc/35/98/42/216359842.db2.gz MGQTZIWLGLPGBQ-UHFFFAOYSA-N 1 0 340.427 2.693 1 0 EFAFRO Cc1ccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2C[NH2+]CC[C@@H]32)cc1 ZINC000073198644 216362184 /nfs/dbraw/zinc/36/21/84/216362184.db2.gz XMWLBQRRZONGKP-WMZOPIPTSA-N 1 0 329.421 2.666 1 0 EFAFRO C[C@H]([NH3+])Cc1c2c(c(Br)c3c1OCCC3)OCCC2 ZINC000013838866 211650339 /nfs/dbraw/zinc/65/03/39/211650339.db2.gz PDCVVUDZIAVPTI-VIFPVBQESA-N 1 0 326.234 2.989 1 0 EFAFRO Cc1cn(C[C@H]2CC(c3ccccc3)(c3ccccc3)C(=O)O2)[n+](C)c1 ZINC000013651179 211599182 /nfs/dbraw/zinc/59/91/82/211599182.db2.gz XISATFJZNIQOPE-HXUWFJFHSA-N 1 0 347.438 2.923 1 0 EFAFRO CS(=O)(=O)c1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3[NH2+]4)cnc2F)cc1 ZINC000095552564 218435037 /nfs/dbraw/zinc/43/50/37/218435037.db2.gz UYWOLUOTIQZQMZ-KMFMINBZSA-N 1 0 346.427 2.899 1 0 EFAFRO COC1=C(OC)C2=C(CC1)C[C@@H]1[C@H]3C[C@@H]4OCO[C@@H]4C[C@@H]3CC[N@@H+]1C2 ZINC000169300114 533030911 /nfs/dbraw/zinc/03/09/11/533030911.db2.gz RGAUNSXGSUQSRV-LBCSOOOPSA-N 1 0 347.455 2.827 1 0 EFAFRO CC[C@@]1(O)C[N@@H+]2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000005140152 210398835 /nfs/dbraw/zinc/39/88/35/210398835.db2.gz QJYVSAYVZYKUJL-LGWHJFRWSA-N 1 0 342.439 2.512 1 0 EFAFRO Cc1ccc2nc(N3CC[NH2+]C[C@H]3COc3cccnc3)sc2c1 ZINC000114580612 220710852 /nfs/dbraw/zinc/71/08/52/220710852.db2.gz VGLUILQIUIMRGH-AWEZNQCLSA-N 1 0 340.452 2.857 1 0 EFAFRO COC(=O)[C@H]1C[C@]23C=CC[N@@H+]4CC[C@@]5(c6ccccc6N[C@@]15[C@@H]2C)[C@@H]43 ZINC000169295713 533559252 /nfs/dbraw/zinc/55/92/52/533559252.db2.gz JSLDLCGKZDUQSH-PCCQUKITSA-N 1 0 336.435 2.562 1 0 EFAFRO C[C@H]1C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000169304404 226239351 /nfs/dbraw/zinc/23/93/51/226239351.db2.gz SLUSICVRMOBCPB-BHCGRYGZSA-N 1 0 339.435 2.657 1 0 EFAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1C[C@@H](C[NH2+]C2CCCC2)[C@@]2(O)CN12 ZINC000085547839 560072348 /nfs/dbraw/zinc/07/23/48/560072348.db2.gz SVTKCNZXBQTXCQ-SFTBJLKHSA-N 1 0 328.456 2.528 1 0 biogenic,in-vitro EFAFRO O=C(C[NH2+]Cc1ccccc1)Nc1cc2cc[nH]c(=O)c2cc1Cl ZINC000049035643 581101375 /nfs/dbraw/zinc/10/13/75/581101375.db2.gz UIWCYNRIHYQWRJ-UHFFFAOYSA-N 1 0 341.798 2.910 1 0 EFAFRO C[NH+]1CCN(c2ccc(-c3noc(-c4ccc(O)cc4)n3)cc2)CC1 ZINC000473146078 1315312822 /nfs/dbraw/zinc/31/28/22/1315312822.db2.gz COKKSTAFVXTCCO-UHFFFAOYSA-N 1 0 336.395 2.861 1 0 EFAFRO CCOC(=O)c1ccc(C[NH2+]C[C@@H](O)COc2ccccc2C)cc1 ZINC000029206985 1099462017 /nfs/dbraw/zinc/46/20/17/1099462017.db2.gz ZBAOBDVQESGSSM-GOSISDBHSA-N 1 0 343.423 2.701 1 0 EFAFRO NC(=O)[C@H]1Cc2sccc2C2(CC[NH+](Cc3ccccc3)CC2)O1 ZINC000053293852 214175678 /nfs/dbraw/zinc/17/56/78/214175678.db2.gz UGWBPJCGWLMJQZ-MRXNPFEDSA-N 1 0 342.464 2.666 1 0 EFAFRO COc1cc(C[C@@H]2[NH2+]CC[C@H]3CC(=O)C(=O)C[C@H]23)cc(OC)c1OC ZINC000100988406 219112974 /nfs/dbraw/zinc/11/29/74/219112974.db2.gz MBTMFMCFZQDKSA-IHRRRGAJSA-N 1 0 347.411 2.747 1 0 EFAFRO Cc1cnc(CNc2ncncc2-c2ccccc2C[NH+](C)C)cn1 ZINC000004267230 210156003 /nfs/dbraw/zinc/15/60/03/210156003.db2.gz SFWOTYMFFLXDBA-UHFFFAOYSA-N 1 0 334.427 2.916 1 0 EFAFRO COc1ccc(C(=O)N2CCC3(CN(c4cc[nH+]cc4)C3)CC2)cc1 ZINC000003955802 210095735 /nfs/dbraw/zinc/09/57/35/210095735.db2.gz RTCLCXBTLBNZJS-UHFFFAOYSA-N 1 0 337.423 2.833 1 0 EFAFRO NNc1cc2ncnc(Nc3cccc(Br)c3)c2c[nH+]1 ZINC000003815163 210077541 /nfs/dbraw/zinc/07/75/41/210077541.db2.gz XKJIVVHNSBAGCH-UHFFFAOYSA-N 1 0 331.177 2.817 1 0 EFAFRO Cc1cccc(Nc2ncnn3ccc(CN4CCC([NH3+])CC4)c23)c1 ZINC000066259015 215027744 /nfs/dbraw/zinc/02/77/44/215027744.db2.gz LXGQRZKYRSBDJV-UHFFFAOYSA-N 1 0 336.443 2.704 1 0 EFAFRO O=[S@@](C[C@]1(O)C[NH+]2CCC1CC2)c1ccc(-c2ccccc2)cc1 ZINC000003795461 210075053 /nfs/dbraw/zinc/07/50/53/210075053.db2.gz QMSCSKLVZKGITR-HYBUGGRVSA-N 1 0 341.476 2.918 1 0 EFAFRO COc1ccc(N2N=[O+]C(=O)C2CNc2ccc(Cl)cc2)cc1 ZINC000103172352 219265945 /nfs/dbraw/zinc/26/59/45/219265945.db2.gz PDBVYXAFAJDVCL-UHFFFAOYSA-O 1 0 332.767 2.931 1 0 EFAFRO C[NH+]1CCC(n2nc(-c3ccc4ccccc4c3)c(C(N)=O)c2N)CC1 ZINC000103252512 219276643 /nfs/dbraw/zinc/27/66/43/219276643.db2.gz GCJVZJWLFLYCJR-UHFFFAOYSA-N 1 0 349.438 2.651 1 0 EFAFRO C[C@@H](O)C1CC[NH+](Cc2cnc3c(-c4ccccc4)cnn3c2)CC1 ZINC000067884580 215240789 /nfs/dbraw/zinc/24/07/89/215240789.db2.gz DWQBLPDYPNPEOM-OAHLLOKOSA-N 1 0 336.439 2.989 1 0 EFAFRO C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(=[NH2+])N1 ZINC000068248417 215293821 /nfs/dbraw/zinc/29/38/21/215293821.db2.gz ZZUPAAPYPBQGKS-KRWDZBQOSA-N 1 0 344.802 2.590 1 0 in-vitro EFAFRO NC(=O)c1cccc2[nH]c([C@@H]3CC[N@H+](CCc4ccccc4)C3)nc21 ZINC000040836667 213392948 /nfs/dbraw/zinc/39/29/48/213392948.db2.gz SXNHZOTZEGGBEB-OAHLLOKOSA-N 1 0 334.423 2.694 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CC[C@H]2CCCC[N@H+]12 ZINC000040640257 213362755 /nfs/dbraw/zinc/36/27/55/213362755.db2.gz HMURYOKMSLQQOQ-VXGBXAGGSA-N 1 0 337.851 2.678 1 0 EFAFRO COc1c2c(c3c4c1CC[NH2+][C@@H]4Cc1cc4c(cc1-3)OCO4)OCO2 ZINC000014613041 290979562 /nfs/dbraw/zinc/97/95/62/290979562.db2.gz BLQMKAOCFLGRCD-GFCCVEGCSA-N 1 0 339.347 2.563 1 0 biogenic,in-vitro EFAFRO O=S(=O)(c1ccsc1)n1ccc2cc3c(cc21)CC[NH2+]CC3 ZINC000040404496 213298676 /nfs/dbraw/zinc/29/86/76/213298676.db2.gz CZBRRHLYIHWSOA-UHFFFAOYSA-N 1 0 332.450 2.628 1 0 EFAFRO C[N@@H+]1CC[C@@H](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1 ZINC000036289039 213081993 /nfs/dbraw/zinc/08/19/93/213081993.db2.gz ZNGQHWHOFXMGLH-ZDUSSCGKSA-N 1 0 336.395 2.654 1 0 EFAFRO Oc1ccc2c(c1)OC[C@@H]([NH+]1CCC(O)(c3ccc(F)cc3)CC1)C2 ZINC000036294442 213082024 /nfs/dbraw/zinc/08/20/24/213082024.db2.gz MFFBKECDEAWSID-KRWDZBQOSA-N 1 0 343.398 2.818 1 0 EFAFRO CCOc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000036093129 213062177 /nfs/dbraw/zinc/06/21/77/213062177.db2.gz SJKATDZDYZMMAP-VQTJNVASSA-N 1 0 327.424 2.504 1 0 EFAFRO C[NH2+]C[C@@H](O)[C@H](c1ccccc1)n1c2ccccc2n(C(C)C)c1=O ZINC000035789713 213048566 /nfs/dbraw/zinc/04/85/66/213048566.db2.gz GISYFCKSYSNKHX-MOPGFXCFSA-N 1 0 339.439 2.554 1 0 EFAFRO Cc1cc(=O)[nH]nc1-c1ccc(OCCC[N@H+]2CCC[C@H]2C)cc1 ZINC000072141501 216028000 /nfs/dbraw/zinc/02/80/00/216028000.db2.gz REOJELNRUGHANJ-OAHLLOKOSA-N 1 0 327.428 2.999 1 0 EFAFRO CNc1cc(C)nc(-c2cc(NC3CC[NH2+]CC3)nc3[nH]ccc32)n1 ZINC000072159235 216049417 /nfs/dbraw/zinc/04/94/17/216049417.db2.gz XZSDPMYHPPGZTG-UHFFFAOYSA-N 1 0 337.431 2.534 1 0 EFAFRO O[C@H](CC[C@@H](c1ccc(F)cn1)N1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000029545723 212672331 /nfs/dbraw/zinc/67/23/31/212672331.db2.gz IOPIWMPVPDPOMM-RBUKOAKNSA-N 1 0 347.409 2.820 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@@H](C)[NH2+]CC12CCC2 ZINC000027759022 212577265 /nfs/dbraw/zinc/57/72/65/212577265.db2.gz PLJGICNHIQYCTK-MEBBXXQBSA-N 1 0 337.851 2.581 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@@H+]3CC[C@H](CO)C3)c2c1 ZINC000073163259 216359916 /nfs/dbraw/zinc/35/99/16/216359916.db2.gz OFWSLNPYCCYCJZ-ZDUSSCGKSA-N 1 0 340.427 2.551 1 0 EFAFRO C[NH+]1CCC(COc2cc([C@H](C[NH3+])CC(=O)[O-])ccc2Cl)CC1 ZINC000073160001 216358624 /nfs/dbraw/zinc/35/86/24/216358624.db2.gz XYBWSAGRCKXIPZ-AWEZNQCLSA-N 1 0 340.851 2.578 1 0 EFAFRO C[NH2+][C@H]1CCN(c2nc(N)nc3c4cc(Cl)ccc4sc32)C1 ZINC000073166146 216359664 /nfs/dbraw/zinc/35/96/64/216359664.db2.gz QIJWUKKKTYGMEA-VIFPVBQESA-N 1 0 333.848 2.878 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(N3CCC[NH2+]CC3)c2c1 ZINC000073165704 216359713 /nfs/dbraw/zinc/35/97/13/216359713.db2.gz AANBVXHLXOAGRD-UHFFFAOYSA-N 1 0 325.416 2.536 1 0 EFAFRO COc1ccc(-c2ccc3c(c2)nc(N)nc3N2CC[NH+](C)CC2)cc1 ZINC000073223156 216366631 /nfs/dbraw/zinc/36/66/31/216366631.db2.gz CPQXBQUJESTPCP-UHFFFAOYSA-N 1 0 349.438 2.639 1 0 EFAFRO CC(=O)Nc1cnc2nc(N3CCC([NH+]4CCCCC4)CC3)oc2c1 ZINC000073298649 216375002 /nfs/dbraw/zinc/37/50/02/216375002.db2.gz GNUNDOYXOPYINC-UHFFFAOYSA-N 1 0 343.431 2.636 1 0 EFAFRO CSCC(=O)N1CC[C@@H](C2CC[NH+](Cc3cccnc3)CC2)C1 ZINC000019759075 212062120 /nfs/dbraw/zinc/06/21/20/212062120.db2.gz ZIBSALLTUWXFCF-QGZVFWFLSA-N 1 0 333.501 2.505 1 0 EFAFRO O=C1N(CC2CCCCC2)CCC[C@]12CC[N@H+](Cc1ncc[nH]1)C2 ZINC000012305264 211339373 /nfs/dbraw/zinc/33/93/73/211339373.db2.gz NDUXRJXEEXEMTB-LJQANCHMSA-N 1 0 330.476 2.805 1 0 EFAFRO COc1ccc(CC[NH2+][C@H](C)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000095349340 218283652 /nfs/dbraw/zinc/28/36/52/218283652.db2.gz YVYNQJZDUSUQBG-GFCCVEGCSA-N 1 0 341.411 2.767 1 0 EFAFRO C[NH+](C)CCC(=O)N1CCc2c3ccccc3[nH]c2[C@@H]1c1cccnc1 ZINC000005549513 210486790 /nfs/dbraw/zinc/48/67/90/210486790.db2.gz YZJNMSAVSZFSRX-NRFANRHFSA-N 1 0 348.450 2.989 1 0 EFAFRO C[NH+](C)CCc1cccc2c1ccn2S(=O)(=O)c1ccccc1 ZINC000000026677 208550610 /nfs/dbraw/zinc/55/06/10/208550610.db2.gz GIHFRARKMBMXPG-UHFFFAOYSA-N 1 0 328.437 2.982 1 0 EFAFRO COc1ccccc1N1CC[NH+](CCc2ccc3c(c2)OCO3)CC1 ZINC000035979044 132390826 /nfs/dbraw/zinc/39/08/26/132390826.db2.gz ZFLJBXISNFUYBH-UHFFFAOYSA-N 1 0 340.423 2.789 1 0 EFAFRO O=S(=O)(c1ccccc1)N1CCCc2cc3c(cc21)CC[NH2+]CC3 ZINC000040917944 132407214 /nfs/dbraw/zinc/40/72/14/132407214.db2.gz XCPVNGIJLNQRPW-UHFFFAOYSA-N 1 0 342.464 2.516 1 0 EFAFRO CC[NH+](CC)C[C@H](O)CNc1c2c(C)nn(C)c2nc2ccccc21 ZINC000169325271 528179820 /nfs/dbraw/zinc/17/98/20/528179820.db2.gz BCCQFIHMMZVLSH-CQSZACIVSA-N 1 0 341.459 2.545 1 0 EFAFRO Cc1ocnc1-c1ccc(OCC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000028959282 581091619 /nfs/dbraw/zinc/09/16/19/581091619.db2.gz KMQYMRBSZURXSU-SFHVURJKSA-N 1 0 339.395 2.747 1 0 EFAFRO NC(=O)c1cccc2c1C(=O)N(c1ccc(C[NH+]3CCCC3)cc1)C2 ZINC000045364276 581100495 /nfs/dbraw/zinc/10/04/95/581100495.db2.gz SWTWQXAGHVUABV-UHFFFAOYSA-N 1 0 335.407 2.542 1 0 EFAFRO COc1cc(N2CCC([N@H+](C)Cc3ccc(F)cc3)CC2)ncn1 ZINC000299863938 1311949122 /nfs/dbraw/zinc/94/91/22/1311949122.db2.gz QKIHXXNMFGPMOR-UHFFFAOYSA-N 1 0 330.407 2.725 1 0 EFAFRO C[C@@H](C1=CN[C@@H]2N=CC=C[C@H]12)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100033093 219089189 /nfs/dbraw/zinc/08/91/89/219089189.db2.gz PGYMFAVRLSKQPB-YJLNNSPDSA-N 1 0 342.874 2.921 1 0 EFAFRO COc1cc2c(cc1OC)C(C)[N+](=O)[C@@H](c1ccc3c(c1)OCO3)N2 ZINC000100779615 219106789 /nfs/dbraw/zinc/10/67/89/219106789.db2.gz YJMPKDVQBGCHFL-SFHVURJKSA-N 1 0 342.351 2.876 1 0 EFAFRO c1cc2c(ncc3ncn([C@H]4CC[C@@H]([NH+]5CCOCC5)CC4)c32)[nH]1 ZINC000101537469 219132798 /nfs/dbraw/zinc/13/27/98/219132798.db2.gz SCIMUCMVZURYLT-HDJSIYSDSA-N 1 0 325.416 2.729 1 0 EFAFRO O=C(c1cccc(F)c1)N1CCC2(CN(c3cc[nH+]cc3)C2)CC1 ZINC000003955794 210096306 /nfs/dbraw/zinc/09/63/06/210096306.db2.gz FEBNFIRDFFCIBX-UHFFFAOYSA-N 1 0 325.387 2.963 1 0 EFAFRO CC1(C)c2ccccc2N(C(=O)NC[C@@H]2CC[N@@H+]3CCC[C@@H]23)C1=O ZINC000003811436 210076338 /nfs/dbraw/zinc/07/63/38/210076338.db2.gz CXPIFHGPZZDWIL-ZFWWWQNUSA-N 1 0 327.428 2.505 1 0 EFAFRO C[C@@H](c1ccccn1)[N@H+](C)Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000067677301 215182944 /nfs/dbraw/zinc/18/29/44/215182944.db2.gz XGBOGUWDQNSUCZ-LBPRGKRZSA-N 1 0 337.379 2.845 1 0 EFAFRO CCCCn1c(=O)c2ccccc2n(CCC[NH+](CC)CC)c1=O ZINC000103202445 219269511 /nfs/dbraw/zinc/26/95/11/219269511.db2.gz GZXDSEMEKWVYTJ-UHFFFAOYSA-N 1 0 331.460 2.695 1 0 EFAFRO COc1cccc([C@@H](C[NH+]2CCN(C)CC2)C2(O)CCCCC2)c1 ZINC000040895225 213398566 /nfs/dbraw/zinc/39/85/66/213398566.db2.gz WWUZCWXKLHVLMN-LJQANCHMSA-N 1 0 332.488 2.721 1 0 in-vitro EFAFRO CC(=O)O[C@@H]1C[C@@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)C[C@H]1[N@@H+]2C ZINC000040876892 213395801 /nfs/dbraw/zinc/39/58/01/213395801.db2.gz CWRGICDKIVZZFB-CAOSSQGBSA-N 1 0 337.803 2.664 1 0 EFAFRO CNc1nc(N2CC[C@@]3(CC[N@H+](C)C3)C2)nc2ccc(Cl)cc21 ZINC000040864559 213395334 /nfs/dbraw/zinc/39/53/34/213395334.db2.gz QIOUDBNJTQKJBH-QGZVFWFLSA-N 1 0 331.851 2.857 1 0 EFAFRO C/C=C(\c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)C)n1ccnc1 ZINC000040503493 213324930 /nfs/dbraw/zinc/32/49/30/213324930.db2.gz NJUGSWVOMJYGDX-YQYCVOEHSA-N 1 0 329.444 2.920 1 0 EFAFRO COc1cc2c(cc1OC)-c1c3c(cc4c1[C@H](C2)[NH2+]CC4)OCO3 ZINC000006017809 290981843 /nfs/dbraw/zinc/98/18/43/290981843.db2.gz YNWJEUJZYKLCJG-ZDUSSCGKSA-N 1 0 325.364 2.842 1 0 biogenic,in-vitro EFAFRO C[C@@]12CCC[N@@H+]1CC[C@H]2CNC(=O)c1cc(Cl)cc2[nH]cnc21 ZINC000040405210 213298492 /nfs/dbraw/zinc/29/84/92/213298492.db2.gz UVEYNCQCHBIENE-GTNSWQLSSA-N 1 0 332.835 2.821 1 0 EFAFRO COc1cccc(C(=O)NC[C@@H]2CCC[N@@H+](C3CCC3)C2)c1OC ZINC000039500512 213237687 /nfs/dbraw/zinc/23/76/87/213237687.db2.gz OMHUPRMWKUWBAX-AWEZNQCLSA-N 1 0 332.444 2.698 1 0 EFAFRO COc1cccc(C(=O)NC[C@H]2CCC[N@@H+](C3CCC3)C2)c1OC ZINC000039500513 213237477 /nfs/dbraw/zinc/23/74/77/213237477.db2.gz OMHUPRMWKUWBAX-CQSZACIVSA-N 1 0 332.444 2.698 1 0 EFAFRO CC(C)Oc1cccc(-c2ccc(NC(=O)[C@@](C)([NH3+])CO)cc2)c1 ZINC000038208087 213206515 /nfs/dbraw/zinc/20/65/15/213206515.db2.gz LZKFCEFGBBMVNI-IBGZPJMESA-N 1 0 328.412 2.789 1 0 EFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1ccccc1F ZINC000035899934 213051707 /nfs/dbraw/zinc/05/17/07/213051707.db2.gz HSALPTZHVKEDOV-RBUKOAKNSA-N 1 0 339.414 2.656 1 0 EFAFRO CCC[N@H+]1[C@@H]2CCC[C@H]1CC(NC(=S)NCCCOCC)C2 ZINC000004886755 283356165 /nfs/dbraw/zinc/35/61/65/283356165.db2.gz QDQDJPJGDMXTDZ-MQVJKMGUSA-N 1 0 327.538 2.673 1 0 EFAFRO CO[C@H]1Cc2c(cnn2C)C2(CC[NH+](Cc3ccc(F)cc3)CC2)O1 ZINC000072114937 216011785 /nfs/dbraw/zinc/01/17/85/216011785.db2.gz UGKXHNIXJBLQFX-GOSISDBHSA-N 1 0 345.418 2.596 1 0 EFAFRO C[NH2+]Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(N)n1 ZINC000036160928 213074279 /nfs/dbraw/zinc/07/42/79/213074279.db2.gz ZDXAKUMDZDXNHH-UHFFFAOYSA-N 1 0 348.385 2.899 1 0 EFAFRO O[C@@H](CC[C@@H](c1ccc(F)cn1)N1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000029545720 212672255 /nfs/dbraw/zinc/67/22/55/212672255.db2.gz IOPIWMPVPDPOMM-OALUTQOASA-N 1 0 347.409 2.820 1 0 EFAFRO COc1cc2sn(CCC[NH+]3CCCCC3)c(=O)c2cc1OC ZINC000029402363 212664963 /nfs/dbraw/zinc/66/49/63/212664963.db2.gz ZEENJWGVKJIGQP-UHFFFAOYSA-N 1 0 336.457 2.956 1 0 EFAFRO CC[NH+](CC)[C@@H](C)CN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O ZINC000027564655 212564937 /nfs/dbraw/zinc/56/49/37/212564937.db2.gz VBYZULOIJNYLBC-MGPUTAFESA-N 1 0 328.456 2.750 1 0 EFAFRO CN1C[C@@H](CC[NH+](C)C)Oc2ccc(Br)cc2C1=S ZINC000026289783 212513818 /nfs/dbraw/zinc/51/38/18/212513818.db2.gz DNIBEYPQFGSDKB-LLVKDONJSA-N 1 0 343.290 2.769 1 0 EFAFRO Cc1csc(-c2[nH]c(CC[NH3+])nc2-c2ccc3c(c2)OCO3)n1 ZINC000073312221 216376505 /nfs/dbraw/zinc/37/65/05/216376505.db2.gz KNLXXCCGKJMNGF-UHFFFAOYSA-N 1 0 328.397 2.739 1 0 EFAFRO OCc1cn(C2CC[NH+](Cc3ccc(-c4ccccn4)cc3)CC2)nn1 ZINC000023380448 212371607 /nfs/dbraw/zinc/37/16/07/212371607.db2.gz KUDRMKZHRXIZCX-UHFFFAOYSA-N 1 0 349.438 2.670 1 0 EFAFRO COc1cc2c(c(OC)c1)-c1c3c(cc4c1[C@H](C2)[NH2+]CC4)OCO3 ZINC000015122152 211804285 /nfs/dbraw/zinc/80/42/85/211804285.db2.gz RYQZFXDNXUJJOP-ZDUSSCGKSA-N 1 0 325.364 2.842 1 0 EFAFRO Cc1cc(C)n(CC(=O)N[C@@H]2CCC[N@@H+](C3CCCCCC3)C2)n1 ZINC000012301697 211337679 /nfs/dbraw/zinc/33/76/79/211337679.db2.gz FGQIRVSQPXOTMB-QGZVFWFLSA-N 1 0 332.492 2.803 1 0 EFAFRO CCOC(=O)N1CCC(=O)[C@@H](C[NH2+]C23CC4CC(CC(C4)C2)C3)C1 ZINC000005830052 210543942 /nfs/dbraw/zinc/54/39/42/210543942.db2.gz NFYNSPMEEAMKPU-DZPQGLOJSA-N 1 0 334.460 2.592 1 0 EFAFRO COC1=C(OC)C2=C(CC1)C[C@@H]1[C@@H]3C[C@@H]4OCO[C@@H]4C[C@@H]3CC[N@@H+]1C2 ZINC000169300112 533030997 /nfs/dbraw/zinc/03/09/97/533030997.db2.gz RGAUNSXGSUQSRV-KAKNBIBISA-N 1 0 347.455 2.827 1 0 EFAFRO Cc1cc(C(=O)NCC[N@H+]2CCCC[C@@H]2C)n(-c2ccccc2)n1 ZINC000005058689 210378045 /nfs/dbraw/zinc/37/80/45/210378045.db2.gz IBMZDOPTRCIXCV-INIZCTEOSA-N 1 0 326.444 2.785 3 0 EFAFRO COC(=O)[C@H]1C[C@@]23CCC[N@@H+]4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@H]43 ZINC000004000093 560193158 /nfs/dbraw/zinc/19/31/58/560193158.db2.gz IYLRRIUNGGQRTN-RMLALMNNSA-N 1 0 338.451 2.930 1 0 biogenic,in-vitro EFAFRO CC[N@@H+]1CC[C@@H](Oc2ccc3[nH]c(=O)c4c(c3c2)CCSC4)C1 ZINC000049112649 581098274 /nfs/dbraw/zinc/09/82/74/581098274.db2.gz DPQBVVMJSPVZFJ-CYBMUJFWSA-N 1 0 330.453 2.790 1 0 EFAFRO COc1ncc(F)cc1-c1nc2cc(N3CC[NH+](C)CC3)ccc2[nH]1 ZINC000587176660 1316552362 /nfs/dbraw/zinc/55/23/62/1316552362.db2.gz ZLWLXCZRZMPQJU-UHFFFAOYSA-N 1 0 341.390 2.524 1 0 EFAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cc(Cl)cc2c1OCCCC2 ZINC000003800283 210075009 /nfs/dbraw/zinc/07/50/09/210075009.db2.gz XRTUGVRTKXNIOR-MRXNPFEDSA-N 1 0 334.847 2.879 1 0 EFAFRO CC[NH+](CC)CC[C@@H]1CN(C)C(=S)c2cc(Cl)cnc2O1 ZINC000026282002 202141968 /nfs/dbraw/zinc/14/19/68/202141968.db2.gz GKLBLCCIFJTIHS-GFCCVEGCSA-N 1 0 327.881 2.835 1 0 EFAFRO CC(C)[NH2+]C[C@H](O)COc1ccc(NC(=O)c2cccs2)cc1 ZINC000025979938 202137621 /nfs/dbraw/zinc/13/76/21/202137621.db2.gz OLGDOUBTMVCMBZ-AWEZNQCLSA-N 1 0 334.441 2.738 1 0 EFAFRO Nc1sc2c(c1C(=O)c1ccc(Br)cc1)CC[NH2+]C2 ZINC000026147188 202138808 /nfs/dbraw/zinc/13/88/08/202138808.db2.gz XASIBOPNKNSCSE-UHFFFAOYSA-N 1 0 337.242 2.970 1 0 EFAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1CCc2ccc(F)cc2C1 ZINC000026664841 202146910 /nfs/dbraw/zinc/14/69/10/202146910.db2.gz ILXRQRZSIAELNE-IBGZPJMESA-N 1 0 342.414 2.603 1 0 EFAFRO CCOC(=O)Nc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2C(=O)OC)[N@@H+]3C)cc1 ZINC000026728184 202147936 /nfs/dbraw/zinc/14/79/36/202147936.db2.gz YIKMNZPABUNBSL-WCXIOVBPSA-N 1 0 346.427 2.994 1 0 EFAFRO CC[NH+](CC)CCN[C@H]1c2cccnc2COc2ccc(O)cc21 ZINC000026840367 202148637 /nfs/dbraw/zinc/14/86/37/202148637.db2.gz HJRINJMUUJCZMP-IBGZPJMESA-N 1 0 327.428 2.700 1 0 EFAFRO CC[C@@H]1[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@@H](O5)C(=O)C1(C)C ZINC000027763895 202159903 /nfs/dbraw/zinc/15/99/03/202159903.db2.gz BVEUVOAMIGZTNY-CNMRMDGFSA-N 1 0 341.451 2.903 1 0 EFAFRO COc1ccc2c3c1O[C@H]1C(=O)C(C)(C)[C@H](C)[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027846861 202159981 /nfs/dbraw/zinc/15/99/81/202159981.db2.gz QGAJYMBLSPRZFP-OMQGYTLCSA-N 1 0 341.451 2.815 1 0 EFAFRO CCCCC(=O)n1c(OC)cc2c1=C(C[NH3+])[C@H]1CCCC[C@H](C)[C@@H]1C=2 ZINC000027193596 202152488 /nfs/dbraw/zinc/15/24/88/202152488.db2.gz AYTZUXJMCXLTAG-XIRDDKMYSA-N 1 0 344.499 2.673 1 0 EFAFRO CCCCC(=O)n1c(OC)cc2c1=C(C[NH3+])[C@H]1CCCC[C@@H](C)[C@@H]1C=2 ZINC000027193603 202153258 /nfs/dbraw/zinc/15/32/58/202153258.db2.gz AYTZUXJMCXLTAG-PVAVHDDUSA-N 1 0 344.499 2.673 1 0 EFAFRO C[NH+](C)CCc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2 ZINC000027323387 202153756 /nfs/dbraw/zinc/15/37/56/202153756.db2.gz YIBGSUCSGGBWFF-UHFFFAOYSA-N 1 0 331.423 2.722 1 0 EFAFRO NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc(Br)cc2)cc1 ZINC000027561020 202157179 /nfs/dbraw/zinc/15/71/79/202157179.db2.gz OZYGEJJCKTWNSX-UHFFFAOYSA-N 1 0 334.173 2.974 1 0 EFAFRO COc1ccc2c3c1O[C@H]1C(=O)C(C)(C)C[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000027844236 202160953 /nfs/dbraw/zinc/16/09/53/202160953.db2.gz MMRLDCBWINSAHK-SCZMSBHTSA-N 1 0 327.424 2.569 1 0 EFAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000028346871 202170270 /nfs/dbraw/zinc/17/02/70/202170270.db2.gz BYSCYEAUYZQGLY-IXYLRAAXSA-N 1 0 342.483 2.964 1 0 EFAFRO [NH3+][C@@H](C(=O)N1CCCC[C@H]1C(=O)c1nccs1)C1CCCCC1 ZINC000028396529 202170654 /nfs/dbraw/zinc/17/06/54/202170654.db2.gz KZQMSNIMFOTBCW-UONOGXRCSA-N 1 0 335.473 2.615 1 0 EFAFRO COc1ccc(NC(=O)CC[NH+]2CCC(Cc3c[nH]cn3)CC2)cc1 ZINC000028564031 202172247 /nfs/dbraw/zinc/17/22/47/202172247.db2.gz HUTGFKUTTGDNOK-UHFFFAOYSA-N 1 0 342.443 2.702 1 0 EFAFRO CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1C[NH2+]Cc1ccc[nH]1 ZINC000029128001 202181635 /nfs/dbraw/zinc/18/16/35/202181635.db2.gz SZXFAVGUAGOGII-XLIONFOSSA-N 1 0 325.456 2.931 1 0 EFAFRO CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1C[NH2+]Cc1ccc[nH]1 ZINC000029128003 202182174 /nfs/dbraw/zinc/18/21/74/202182174.db2.gz SZXFAVGUAGOGII-PXNSSMCTSA-N 1 0 325.456 2.931 1 0 EFAFRO C[C@H]1C[C@H]2[C@@H]3Cc4ccc(O)c5c4[C@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)C1=O ZINC000029233902 202182575 /nfs/dbraw/zinc/18/25/75/202182575.db2.gz SLUSICVRMOBCPB-MHHHBZRFSA-N 1 0 339.435 2.657 1 0 EFAFRO CC[C@H]1C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CC[N@@H+]3C)[C@@H](O5)C1=O ZINC000029234254 202183083 /nfs/dbraw/zinc/18/30/83/202183083.db2.gz JEBHHWOXEIAQTG-LNUJHOGGSA-N 1 0 327.424 2.569 1 0 EFAFRO CCN1C[C@@]2(CC[N@@H+]3CCc4cc(OC)c(OC)cc4[C@@H]3C2)OC1=O ZINC000029216580 202183257 /nfs/dbraw/zinc/18/32/57/202183257.db2.gz JTVUSYASBKDDGI-KXBFYZLASA-N 1 0 346.427 2.608 1 0 EFAFRO O[C@H](CC[C@H](c1ccc(F)cn1)N1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000029545717 202189918 /nfs/dbraw/zinc/18/99/18/202189918.db2.gz IOPIWMPVPDPOMM-RTBURBONSA-N 1 0 347.409 2.820 1 0 EFAFRO CCC[NH+]1CCC(C(=O)Nc2cc(Cl)c(N)cc2OC)CC1 ZINC000029467003 202186336 /nfs/dbraw/zinc/18/63/36/202186336.db2.gz OGTRQDGSDOSGID-UHFFFAOYSA-N 1 0 325.840 2.991 1 0 EFAFRO CC[C@H]1CC(=O)[C@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@@H+]3C ZINC000029465979 202186443 /nfs/dbraw/zinc/18/64/43/202186443.db2.gz XIJFDJRRWBECQH-CWGXPGDPSA-N 1 0 327.424 2.569 1 0 EFAFRO COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C(C)C)[C@@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000029464042 202187016 /nfs/dbraw/zinc/18/70/16/202187016.db2.gz BGMGGOFTKJKRPG-ZUVDNEDXSA-N 1 0 341.451 2.815 1 0 EFAFRO COc1ccc2c3c1O[C@H]1C(=O)C[C@H](C(C)C)[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000029464039 202187138 /nfs/dbraw/zinc/18/71/38/202187138.db2.gz BGMGGOFTKJKRPG-YDPJVIJCSA-N 1 0 341.451 2.815 1 0 EFAFRO Cc1cccc(C)c1NC(=O)[C@@H](C)NC(=O)C1=CC(C)(C)[NH2+]C1(C)C ZINC000033877630 202270009 /nfs/dbraw/zinc/27/00/09/202270009.db2.gz JMTUFARFRMZHOI-CQSZACIVSA-N 1 0 343.471 2.833 1 0 EFAFRO CCCC[NH+]1CCN(c2nc3ccccc3n2CCOCC)CC1 ZINC000038142531 202398369 /nfs/dbraw/zinc/39/83/69/202398369.db2.gz OGKDBBHVFDYGSH-UHFFFAOYSA-N 1 0 330.476 2.995 1 0 EFAFRO O=S(=O)(c1ccc(F)cc1)n1c2ccccc2c2c1CC[NH2+]CC2 ZINC000040891687 202466372 /nfs/dbraw/zinc/46/63/72/202466372.db2.gz HIMHWHBLSFUPSI-UHFFFAOYSA-N 1 0 344.411 2.706 1 0 EFAFRO CC[C@@]1(O)C[N@@H+]2CC[C@@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc21 ZINC000013887721 201365765 /nfs/dbraw/zinc/36/57/65/201365765.db2.gz QJYVSAYVZYKUJL-NWTFUFRBSA-N 1 0 342.439 2.512 1 0 EFAFRO O=C(O[C@H]1C[NH+]2CCC1CC2)C1(O)c2ccccc2-c2ccccc21 ZINC000043023001 202506095 /nfs/dbraw/zinc/50/60/95/202506095.db2.gz VJOYACFUOINUHV-IBGZPJMESA-N 1 0 335.403 2.540 1 0 EFAFRO CCOC(=O)N1CCC(=O)[C@H](C[NH2+]C23CC4CC(CC(C4)C2)C3)C1 ZINC000005830046 201665217 /nfs/dbraw/zinc/66/52/17/201665217.db2.gz NFYNSPMEEAMKPU-LZUXJJCOSA-N 1 0 334.460 2.592 1 0 EFAFRO [NH3+][C@@H]1CCc2c(Br)ccc(Br)c2CC1=O ZINC000072104833 203162448 /nfs/dbraw/zinc/16/24/48/203162448.db2.gz KATGOXLVXGJULC-SNVBAGLBSA-N 1 0 333.023 2.597 1 0 EFAFRO CN(C(=O)c1ccc(-n2cccn2)cc1)[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000072125973 203165624 /nfs/dbraw/zinc/16/56/24/203165624.db2.gz MKCPKLRBORNGKZ-LJQANCHMSA-N 1 0 338.455 2.961 1 0 EFAFRO Cc1nc2ccccc2n1-c1ccc(C(=O)N(C)[C@@H]2CC[NH2+]C2)cc1 ZINC000072142726 203168348 /nfs/dbraw/zinc/16/83/48/203168348.db2.gz TURZTJPQDFCHMU-QGZVFWFLSA-N 1 0 334.423 2.768 1 0 EFAFRO C[NH2+][C@@H]1CCN(c2nc(N)nc3c4ccc(Cl)cc4sc32)C1 ZINC000073164555 203258954 /nfs/dbraw/zinc/25/89/54/203258954.db2.gz RNFQKTUMODKNGT-SECBINFHSA-N 1 0 333.848 2.878 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(N3CCC([NH3+])CC3)c2c1 ZINC000073166651 203259031 /nfs/dbraw/zinc/25/90/31/203259031.db2.gz YZQDAFRFANSERX-UHFFFAOYSA-N 1 0 325.416 2.664 1 0 EFAFRO COC1=C2C=[N+](C)[C@@H]3c4cc5c(cc4CC3=C2C=C[C@@H]1OC)OCO5 ZINC000073316344 203263729 /nfs/dbraw/zinc/26/37/29/203263729.db2.gz VUBOKWRHQIHIPZ-QFBILLFUSA-N 1 0 338.383 2.521 1 0 EFAFRO COC1=C2C=[N+](C)[C@H]3c4cc5c(cc4CC3=C2C=C[C@@H]1OC)OCO5 ZINC000073316339 203264068 /nfs/dbraw/zinc/26/40/68/203264068.db2.gz VUBOKWRHQIHIPZ-LPHOPBHVSA-N 1 0 338.383 2.521 1 0 EFAFRO COc1ccccc1N1CCN(C[C@@H]2COC3(CCCCC3)O2)CC1 ZINC000103221578 204067408 /nfs/dbraw/zinc/06/74/08/204067408.db2.gz PQIXPACOBOVXFY-QGZVFWFLSA-N 1 0 346.471 2.893 1 0 EFAFRO O=C1CCN(CCc2ccc(N3CCC([NH+]4CCCC4)CC3)cc2)C1 ZINC000103298451 204072946 /nfs/dbraw/zinc/07/29/46/204072946.db2.gz XPRMMXSSYNEQNJ-UHFFFAOYSA-N 1 0 341.499 2.569 1 0 EFAFRO COc1cc2c(cc1O)[C@@H](OC)C[N@H+]1CC=C3C=C[C@H](OC)C[C@]321 ZINC000095486135 560061538 /nfs/dbraw/zinc/06/15/38/560061538.db2.gz ALXKECNSHBJDOK-AGRHKRQWSA-N 1 0 329.396 2.514 1 0 biogenic,in-vitro EFAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(COC2CCCCC2)c1 ZINC000029217569 581092233 /nfs/dbraw/zinc/09/22/33/581092233.db2.gz VBTPIRBEIMLOSF-UHFFFAOYSA-N 1 0 329.448 2.721 1 0 EFAFRO CCC(=O)N(c1ccccc1)C1CC[NH+](CCCC(=O)OC)CC1 ZINC000013822763 1099128989 /nfs/dbraw/zinc/12/89/89/1099128989.db2.gz KRTZAKUJXXMJDB-UHFFFAOYSA-N 1 0 332.444 2.847 1 0 EFAFRO C[C@H]1CC[C@@H]([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1 ZINC000100852726 219109014 /nfs/dbraw/zinc/10/90/14/219109014.db2.gz KRYVEVPMULIYPV-QAQDUYKDSA-N 1 0 327.472 2.994 1 0 EFAFRO C[NH2+]CCn1cc(S(=O)(=O)c2cccc(Cl)c2)c2cccnc21 ZINC000003927087 210094368 /nfs/dbraw/zinc/09/43/68/210094368.db2.gz MOACWANVLBAKLL-UHFFFAOYSA-N 1 0 349.843 2.742 1 0 EFAFRO C[C@@H]1C[C@@H](C)CN(C(=O)Cn2[nH+]cc3c4ccccc4nc-3c2O)C1 ZINC000102642197 219217587 /nfs/dbraw/zinc/21/75/87/219217587.db2.gz JRXZBKVRWAGTSX-CHWSQXEVSA-N 1 0 338.411 2.746 1 0 EFAFRO CC(C)[C@H]([NH3+])C(=O)Nc1cc(NC(=O)/C=C/c2ccco2)ccc1O ZINC000103178681 219266272 /nfs/dbraw/zinc/26/62/72/219266272.db2.gz OFDBJBOGTRFWJW-JKNJVXJCSA-N 1 0 343.383 2.559 1 0 EFAFRO CCCCn1c(=O)c2ccccc2n(CCC[NH+]2CCCCC2)c1=O ZINC000103202441 219269636 /nfs/dbraw/zinc/26/96/36/219269636.db2.gz UGLHJUWPXNOGOI-UHFFFAOYSA-N 1 0 343.471 2.839 1 0 EFAFRO Cc1ccc(C2N=NC(=S)N2NC(=O)C[NH+](C(C)C)C(C)C)cc1 ZINC000103220736 219271131 /nfs/dbraw/zinc/27/11/31/219271131.db2.gz SPOREVJQBXNGSU-UHFFFAOYSA-N 1 0 347.488 2.731 1 0 EFAFRO COc1cc2c(cc1OCC[C@@H]1CCC[N@@H+]1C)NC(=[NH2+])C21CCC1 ZINC000103244989 219274531 /nfs/dbraw/zinc/27/45/31/219274531.db2.gz HCOVVBMASKCSBY-ZDUSSCGKSA-N 1 0 329.444 2.982 1 0 EFAFRO COc1cc2c(cc1OCC[C@H]1CCC[N@@H+]1C)NC(=[NH2+])C21CCC1 ZINC000103244986 219274773 /nfs/dbraw/zinc/27/47/73/219274773.db2.gz HCOVVBMASKCSBY-CYBMUJFWSA-N 1 0 329.444 2.982 1 0 EFAFRO O=C1C[C@]23CC[N@@H+](CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@H]1O2 ZINC000040914832 213399216 /nfs/dbraw/zinc/39/92/16/213399216.db2.gz DFCRDTHYBCKRGA-XRXFAXGQSA-N 1 0 339.435 2.561 1 0 EFAFRO COc1cccc([C@H](C[NH+]2CCN(C)CC2)C2(O)CCCCC2)c1 ZINC000040895222 213398694 /nfs/dbraw/zinc/39/86/94/213398694.db2.gz WWUZCWXKLHVLMN-IBGZPJMESA-N 1 0 332.488 2.721 1 0 in-vitro EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CCC[N@@H+]2[C@@H](C)C1 ZINC000040631673 213362347 /nfs/dbraw/zinc/36/23/47/213362347.db2.gz HOVAWFSXXJAMFU-QJPTWQEYSA-N 1 0 337.851 2.676 1 0 EFAFRO CCN1C(=[NH+]CC2CC2)N[C@@H](c2ccccc2)[C@H](C(=O)OC)[C@H]1C ZINC000036379149 213091430 /nfs/dbraw/zinc/09/14/30/213091430.db2.gz FLNLISQVOMAAGW-XYPHTWIQSA-N 1 0 329.444 2.597 3 0 EFAFRO CC(C)Oc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000036093124 213061282 /nfs/dbraw/zinc/06/12/82/213061282.db2.gz YKRZGFVSJMTZLF-LEWJYISDSA-N 1 0 341.451 2.893 1 0 EFAFRO Nc1nc2c(oc3ccc(Cl)c(Cl)c32)c(N2CC[NH2+]CC2)n1 ZINC000073158752 216358270 /nfs/dbraw/zinc/35/82/70/216358270.db2.gz SEZCCXHMOIZHPN-UHFFFAOYSA-N 1 0 338.198 2.675 1 0 EFAFRO O=C(Nc1ccc(Cl)cc1)c1cncc(N2C[C@H]3C[NH2+]C[C@H]3C2)c1 ZINC000073157170 216358452 /nfs/dbraw/zinc/35/84/52/216358452.db2.gz PRTCMGZKZBJAKA-OKILXGFUSA-N 1 0 342.830 2.643 1 0 EFAFRO C[NH+]1CCN(c2nc(N)nc3cc(-c4ccsc4)ccc32)CC1 ZINC000073223162 216366669 /nfs/dbraw/zinc/36/66/69/216366669.db2.gz PRWLDKKWXOINJS-UHFFFAOYSA-N 1 0 325.441 2.692 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(C2=NN(C)C(=O)CC2)cc1 ZINC000073223310 216367171 /nfs/dbraw/zinc/36/71/71/216367171.db2.gz MCRIGRHXRPURON-OAHLLOKOSA-N 1 0 329.444 2.896 1 0 EFAFRO c1ccc2c(c1)Cc1ccccc1N1O[C@@H](CN3CC[NH2+]CC3)C[C@H]21 ZINC000022924373 212333956 /nfs/dbraw/zinc/33/39/56/212333956.db2.gz ONUZLDLDGNZGFE-WIYYLYMNSA-N 1 0 335.451 2.748 1 0 EFAFRO C[NH2+]Cc1cc(-c2cccc(F)c2)n(S(=O)(=O)c2cccnc2)c1 ZINC000084710142 217634335 /nfs/dbraw/zinc/63/43/35/217634335.db2.gz FYYROBNSBLRHJY-UHFFFAOYSA-N 1 0 345.399 2.646 1 0 EFAFRO COc1ccc(CC[NH2+]C[C@@H]2CNc3ccccc3O2)cc1OC ZINC000013780776 211637956 /nfs/dbraw/zinc/63/79/56/211637956.db2.gz UHJPXXSPEMKOOA-OAHLLOKOSA-N 1 0 328.412 2.709 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000013761089 211633306 /nfs/dbraw/zinc/63/33/06/211633306.db2.gz XCWXYCKYDRQPJX-VXGBXAGGSA-N 1 0 339.867 2.639 1 0 EFAFRO C[C@H]1CCC[C@H](C)[NH+]1CCCNC(=O)Cn1cc2c(n1)CCCC2 ZINC000005147694 210399712 /nfs/dbraw/zinc/39/97/12/210399712.db2.gz SPWRAWWPZCLIEF-HOTGVXAUSA-N 1 0 332.492 2.531 3 0 EFAFRO O=c1cc(N2CC[NH2+]CC2)c2ccc(OCc3ccccc3)cc2o1 ZINC000049942727 132178078 /nfs/dbraw/zinc/17/80/78/132178078.db2.gz IXSVZYKOONWHGL-UHFFFAOYSA-N 1 0 336.391 2.782 1 0 EFAFRO c1cc(C[N@@H+]2CCCN(c3ccccc3)CC2)n(-c2ccccn2)n1 ZINC000621476439 480540070 /nfs/dbraw/zinc/54/00/70/480540070.db2.gz XTLBTZUNRDIKHR-UHFFFAOYSA-N 1 0 333.439 2.980 1 0 EFAFRO COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)[NH2+]CC3 ZINC000014559007 571711803 /nfs/dbraw/zinc/71/18/03/571711803.db2.gz OHDQLTAYHMLRBA-LBPRGKRZSA-N 1 0 327.380 2.828 1 0 endogenous,in-man EFAFRO CC1(C)C[C@]1(C(=O)NCCCC[NH+]1CCOCC1)c1ccc(F)cc1 ZINC000874060200 1290186279 /nfs/dbraw/zinc/18/62/79/1290186279.db2.gz UBGWPCADLKGFKD-HXUWFJFHSA-N 1 0 348.462 2.722 1 0 EFAFRO COc1ccc(Cc2nc3cc4c(cc3[nH]2)NC(=O)CO4)cc1OC ZINC000587927118 1316556119 /nfs/dbraw/zinc/55/61/19/1316556119.db2.gz RSJLRVZKLPRLQV-UHFFFAOYSA-N 1 0 339.351 2.502 1 0 EFAFRO O[C@@H](COc1ccccc1)C[NH+]1CCC(Oc2ccccc2)CC1 ZINC000000006817 1335877252 /nfs/dbraw/zinc/87/72/52/1335877252.db2.gz AXPMHZJZVFNEBY-QGZVFWFLSA-N 1 0 327.424 2.970 1 0 EFAFRO CCOC(=O)Nc1cc2c(c(N)[nH+]1)N=C(c1cccc(N)c1)[C@H](C)N2 ZINC000098068164 219077143 /nfs/dbraw/zinc/07/71/43/219077143.db2.gz XNSFCXVWBFJJGV-VIFPVBQESA-N 1 0 340.387 2.749 1 0 EFAFRO COc1ccc(F)cc1-c1cccc(-c2nn(CCC[NH3+])c(=O)o2)c1 ZINC000098082223 219080459 /nfs/dbraw/zinc/08/04/59/219080459.db2.gz QBDVCDLIGDLLIF-UHFFFAOYSA-N 1 0 343.358 2.667 1 0 EFAFRO C[C@H](C1=CN[C@@H]2N=CC=C[C@H]12)[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000100033094 219089405 /nfs/dbraw/zinc/08/94/05/219089405.db2.gz PGYMFAVRLSKQPB-BJZITVGISA-N 1 0 342.874 2.921 1 0 EFAFRO NC(=O)c1cc(O[C@H]2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)ccn1 ZINC000101363762 219123865 /nfs/dbraw/zinc/12/38/65/219123865.db2.gz KDYAEPCFPWDFLK-VQFNDLOPSA-N 1 0 337.423 2.755 1 0 EFAFRO CN=C1Nc2cc(-c3cccc(C[NH3+])c3)sc2N2C(C)=CN[C@H]12 ZINC000101442087 219127122 /nfs/dbraw/zinc/12/71/22/219127122.db2.gz UIYJIZBIQOKDSA-INIZCTEOSA-N 1 0 325.441 2.734 1 0 EFAFRO Cc1nccc2c3ccc(NS(C)(=O)=O)cc3n(CCCC[NH3+])c21 ZINC000101500537 219129161 /nfs/dbraw/zinc/12/91/61/219129161.db2.gz RIYODNJHOSJJLJ-UHFFFAOYSA-N 1 0 346.456 2.608 1 0 EFAFRO O=C1O[C@@]2(CN1c1ccc(Br)s1)C[NH+]1CCC2CC1 ZINC000003964503 210095143 /nfs/dbraw/zinc/09/51/43/210095143.db2.gz IOQWLUAQJKWRCD-CYBMUJFWSA-N 1 0 343.246 2.932 1 0 EFAFRO C[NH+]1CCC(N2C(=O)c3cccc4c(N)c(Cl)cc(c43)C2=O)CC1 ZINC000003785942 210075513 /nfs/dbraw/zinc/07/55/13/210075513.db2.gz NPUFAOBBZAAHGZ-UHFFFAOYSA-N 1 0 343.814 2.766 1 0 EFAFRO CC(C)[NH+]1CCC(Oc2ccc(C3=NN(C)C(=O)[C@@H]4C[C@H]34)cc2)CC1 ZINC000103260409 219278362 /nfs/dbraw/zinc/27/83/62/219278362.db2.gz PSCJRLNSWOTJIL-ZWKOTPCHSA-N 1 0 341.455 2.750 1 0 EFAFRO CCCCCc1cn(-c2ccc(CC[NH+]3CCC(O)CC3)cc2)nn1 ZINC000103275254 219281018 /nfs/dbraw/zinc/28/10/18/219281018.db2.gz HHWOLSMNEFARTA-UHFFFAOYSA-N 1 0 342.487 2.999 1 0 EFAFRO O=S(=O)(c1ccccc1)n1ccc2cc3c(cc21)CC[NH2+]CC3 ZINC000040916226 213399542 /nfs/dbraw/zinc/39/95/42/213399542.db2.gz FVKXOARNHRLXBY-UHFFFAOYSA-N 1 0 326.421 2.567 1 0 EFAFRO C[NH2+]C[C@H]1CS(=O)(=O)c2ccccc2[C@@H]1Oc1ccccc1C ZINC000040829334 213391784 /nfs/dbraw/zinc/39/17/84/213391784.db2.gz KXCIACPDRWQKBQ-KBXCAEBGSA-N 1 0 331.437 2.738 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[C@@H]2CCCC[N@@H+]2C1 ZINC000040503561 213324808 /nfs/dbraw/zinc/32/48/08/213324808.db2.gz SNMSBBCYVHAMAU-RYUDHWBXSA-N 1 0 337.851 2.535 1 0 EFAFRO C[NH2+]C[C@@H]1CCC[C@]12C[C@@H]1[C@H]2[C@H](O)[C@@H]2C=C[C@H]3C[C@]2(C)C[C@]1(O)C3 ZINC000085547535 290977802 /nfs/dbraw/zinc/97/78/02/290977802.db2.gz FZDVHPHKRSGXKA-QUNSLWISSA-N 1 0 331.500 2.726 1 0 biogenic,in-vitro EFAFRO C=C(c1ccc(Cl)cc1OC[C@@H](O)C[NH2+]C(C)C)n1ccnc1 ZINC000040466279 213309161 /nfs/dbraw/zinc/30/91/61/213309161.db2.gz REWYWAMWWSKDBY-HNNXBMFYSA-N 1 0 335.835 2.793 1 0 EFAFRO CC1(C)[NH2+]C(C)(C)c2cc(-c3nc4c(cccc4C(N)=O)[nH]3)ncc21 ZINC000040394388 213296239 /nfs/dbraw/zinc/29/62/39/213296239.db2.gz JHQFDFSYYLUONC-UHFFFAOYSA-N 1 0 335.411 2.797 1 0 EFAFRO Cc1nc2ccccc2c(=O)n1-c1ccc(OC2CC[NH2+]CC2)cc1 ZINC000040379394 213294491 /nfs/dbraw/zinc/29/44/91/213294491.db2.gz SGUTYQRGKCLTRL-UHFFFAOYSA-N 1 0 335.407 2.825 1 0 EFAFRO Cc1nc(NCc2nnc(-c3ccccc3)[nH]2)cc([C@@H]2CCC[NH2+]C2)n1 ZINC000039500466 213238305 /nfs/dbraw/zinc/23/83/05/213238305.db2.gz APYBJECAYLHNLK-OAHLLOKOSA-N 1 0 349.442 2.649 1 0 EFAFRO CCCOc1cccc(-c2ccc(NC(=O)[C@@](C)([NH3+])CO)cc2)c1 ZINC000038208086 213206314 /nfs/dbraw/zinc/20/63/14/213206314.db2.gz HHKPOEUKZHJCDD-IBGZPJMESA-N 1 0 328.412 2.791 1 0 EFAFRO C[C@H]1C[C@H](C)[N@H+](CCNS(=O)(=O)c2cccc3ccccc32)C1 ZINC000038192504 213204930 /nfs/dbraw/zinc/20/49/30/213204930.db2.gz NIFANQDQYVQMIW-GJZGRUSLSA-N 1 0 332.469 2.848 1 0 EFAFRO CCS(=O)(=O)c1ccc2c(c1)nc(C(C)(C)C)n2CC[NH+](C)C ZINC000072108499 216010172 /nfs/dbraw/zinc/01/01/72/216010172.db2.gz QLPOXKKPNVNGJJ-UHFFFAOYSA-N 1 0 337.489 2.689 1 0 EFAFRO CO[C@@H]1Cc2c(cnn2C)C2(CC[NH+](Cc3ccc(F)cc3)CC2)O1 ZINC000072114936 216011297 /nfs/dbraw/zinc/01/12/97/216011297.db2.gz UGKXHNIXJBLQFX-SFHVURJKSA-N 1 0 345.418 2.596 1 0 EFAFRO C[NH+]1CCC(c2cccc(Nc3nc(N)n(-c4ccccn4)n3)c2)CC1 ZINC000072127622 216017820 /nfs/dbraw/zinc/01/78/20/216017820.db2.gz OUEQZEHZIJMBLB-UHFFFAOYSA-N 1 0 349.442 2.797 1 0 EFAFRO Cn1nc(-c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)ccc1=O ZINC000072178777 216066360 /nfs/dbraw/zinc/06/63/60/216066360.db2.gz OKPOOUTXUHAIJC-UHFFFAOYSA-N 1 0 339.439 2.843 1 0 EFAFRO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1C[C@H](C)[NH2+]CC12CCC2 ZINC000027759039 212578274 /nfs/dbraw/zinc/57/82/74/212578274.db2.gz PLJGICNHIQYCTK-ZUZCIYMTSA-N 1 0 337.851 2.581 1 0 EFAFRO CC[NH+](CC)[C@H](C)CN1C(=O)C[C@]2(CCCc3ccccc32)C1=O ZINC000027564661 212564997 /nfs/dbraw/zinc/56/49/97/212564997.db2.gz VBYZULOIJNYLBC-QRWLVFNGSA-N 1 0 328.456 2.750 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(CN3CC[NH2+][C@H](C)C3)c2c1 ZINC000073164745 216359865 /nfs/dbraw/zinc/35/98/65/216359865.db2.gz NWMGSQWMHJPNCF-GFCCVEGCSA-N 1 0 339.443 2.530 1 0 EFAFRO Cc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2C[NH2+]CC[C@@H]32)c1 ZINC000073197138 216361816 /nfs/dbraw/zinc/36/18/16/216361816.db2.gz CCBBOKGXNHXJFT-WMZOPIPTSA-N 1 0 329.421 2.666 1 0 EFAFRO Nc1nc2c(oc3cccc(C(F)(F)F)c32)c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073195700 216362270 /nfs/dbraw/zinc/36/22/70/216362270.db2.gz WJSJGRKURZGSHQ-YUMQZZPRSA-N 1 0 349.316 2.528 1 0 EFAFRO COc1cccc(S(=O)(=O)c2ccc3c(c2)oc2c3CC[NH2+]C2)c1 ZINC000073223873 216366597 /nfs/dbraw/zinc/36/65/97/216366597.db2.gz YEBRPZZKXXABFI-UHFFFAOYSA-N 1 0 343.404 2.920 1 0 EFAFRO COC1=C2C=[N+](C)[C@H]3c4cc5c(cc4CC3=C2C=C[C@H]1OC)OCO5 ZINC000073316338 216377835 /nfs/dbraw/zinc/37/78/35/216377835.db2.gz VUBOKWRHQIHIPZ-APWZRJJASA-N 1 0 338.383 2.521 1 0 EFAFRO CC[NH2+][C@@H]1CCN(c2nc(N)nc3c4cc(Cl)ccc4oc32)C1 ZINC000073389309 216382504 /nfs/dbraw/zinc/38/25/04/216382504.db2.gz HUSSNJJBKCPVDI-SNVBAGLBSA-N 1 0 331.807 2.800 1 0 EFAFRO CC(=O)N1CCC([NH2+][C@@H]2CCCN(Cc3ccc(Cl)cc3)C2)CC1 ZINC000019774140 212064017 /nfs/dbraw/zinc/06/40/17/212064017.db2.gz FGGSCCFHLZAGLU-LJQANCHMSA-N 1 0 349.906 2.905 1 0 EFAFRO [NH3+][C@@H](Cc1ccc(-c2ccc(F)cc2)cc1)C(=O)N1CC[C@H](F)C1 ZINC000014947739 211775298 /nfs/dbraw/zinc/77/52/98/211775298.db2.gz OYPDMOQAKAYUDA-ROUUACIJSA-N 1 0 330.378 2.933 1 0 EFAFRO CCc1nc(C(=O)NC2C[C@H]3CCC[C@@H](C2)[N@H+]3C)c2ccccn12 ZINC000011686838 211233311 /nfs/dbraw/zinc/23/33/11/211233311.db2.gz BVWCFMBYECSRAB-GOOCMWNKSA-N 1 0 326.444 2.642 1 0 EFAFRO C[NH+](C)CCN1C(=O)c2ccccc2[C@]1(O)c1ccc(Cl)cc1 ZINC000005822971 210543360 /nfs/dbraw/zinc/54/33/60/210543360.db2.gz FFKYZSXDOSUSJE-GOSISDBHSA-N 1 0 330.815 2.551 1 0 EFAFRO C[NH2+]CCCN1Cc2ccccc2N(c2cccc(F)c2)S1(=O)=O ZINC000049109342 132430988 /nfs/dbraw/zinc/43/09/88/132430988.db2.gz QIQQZHLHCWKLNI-UHFFFAOYSA-N 1 0 349.431 2.634 1 0 EFAFRO Cc1nn2c(nc(C)cc2N2CC[NH+](C3CCSCC3)CC2)c1C ZINC000072470089 274869873 /nfs/dbraw/zinc/86/98/73/274869873.db2.gz SEPXWNJCAVEHCB-UHFFFAOYSA-N 1 0 345.516 2.672 1 0 EFAFRO COc1ccc(N2C(=O)C[C@@H]([N@@H+]3CCC[C@@H]4CCCC[C@@H]43)C2=O)cc1 ZINC000006520738 471548360 /nfs/dbraw/zinc/54/83/60/471548360.db2.gz WWHFQRGCCRXFNB-JCGIZDLHSA-N 1 0 342.439 2.982 1 0 EFAFRO C[N@@H+]1CCc2cc3c(cc2[C@@H]1Cc1cc2c(cc1O)OCO2)OCO3 ZINC000095912762 560057000 /nfs/dbraw/zinc/05/70/00/560057000.db2.gz WTJFWOXAAIZHMR-AWEZNQCLSA-N 1 0 341.363 2.621 1 0 biogenic,in-vitro EFAFRO COC(=O)[C@@H]1C[C@@]23CCC[N@@H+]4C[C@@H]([C@H]2C)[C@]2(c5ccccc5N[C@@H]12)[C@H]43 ZINC000085493626 560074867 /nfs/dbraw/zinc/07/48/67/560074867.db2.gz JJBVIQURELZCPM-UDTJPJIDSA-N 1 0 338.451 2.642 1 0 biogenic,in-vitro EFAFRO COc1cc2c(cc1OC)C1=C3[C@H](CC[N@H+](C)[C@H]3C2)CC2=C1OCO2 ZINC000085493551 560074905 /nfs/dbraw/zinc/07/49/05/560074905.db2.gz ZNMZBMUAXNHDAA-RISCZKNCSA-N 1 0 341.407 2.953 1 0 biogenic,in-vitro EFAFRO COC(=O)c1cc2c(cc1OC)CC[N@H+]1CCC3=CC[C@H](OC)C[C@]321 ZINC000015203814 560229152 /nfs/dbraw/zinc/22/91/52/560229152.db2.gz PPFOELFAZNRRHY-YWZLYKJASA-N 1 0 343.423 2.674 1 0 biogenic,in-vitro EFAFRO CC(C)OC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000056727930 214386104 /nfs/dbraw/zinc/38/61/04/214386104.db2.gz NGJWCZYRIKMKEP-YVSFHVDLSA-N 1 0 331.412 2.646 1 0 EFAFRO NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCC[NH2+]C4)cc3F)nc21 ZINC000063540115 214760677 /nfs/dbraw/zinc/76/06/77/214760677.db2.gz OETCTXGISYWYMV-LBPRGKRZSA-N 1 0 338.386 2.935 1 0 EFAFRO CC(C)n1c2ccccc2cc(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)[NH2+]3)c1=O ZINC000101806685 219165435 /nfs/dbraw/zinc/16/54/35/219165435.db2.gz KVJRSKCVVRBOEU-ZSHCYNCHSA-N 1 0 339.439 2.595 1 0 EFAFRO CC(=O)N1CCc2ccc(OCCC[NH+]3CCCCC3)cc2CC1 ZINC000003947636 210094521 /nfs/dbraw/zinc/09/45/21/210094521.db2.gz GECAJSXILIIQAM-UHFFFAOYSA-N 1 0 330.472 2.889 1 0 EFAFRO Cc1n[nH]c(CCC(=O)NC[C@@H]2CCC[N@@H+](C3CCCC3)C2)c1C ZINC000067757016 215205235 /nfs/dbraw/zinc/20/52/35/215205235.db2.gz CNTKYXQLOIYOKG-INIZCTEOSA-N 1 0 332.492 2.730 1 0 EFAFRO NC(=O)c1ccc(Oc2ccc3c(c2)CC[N@H+](C2CCC2)CC3)nc1 ZINC000103243319 219274103 /nfs/dbraw/zinc/27/41/03/219274103.db2.gz GGCWRDSZXATELN-UHFFFAOYSA-N 1 0 337.423 2.926 1 0 EFAFRO Cc1nc[nH]c1C[N@@H+]1CC[C@H](CNC(=O)c2cccc3cnccc32)C1 ZINC000067804464 215216115 /nfs/dbraw/zinc/21/61/15/215216115.db2.gz UVUSPDVGUJXYIF-OAHLLOKOSA-N 1 0 349.438 2.518 1 0 EFAFRO CNc1nc2cc(Br)sc2c(NCCC[NH+](C)C)n1 ZINC000103263034 219279385 /nfs/dbraw/zinc/27/93/85/219279385.db2.gz SOVGFWOSOIIXBO-UHFFFAOYSA-N 1 0 344.282 2.859 1 0 EFAFRO O=C(c1cccc(N2CCC([NH+]3CCCC3)CC2)c1)N1CCCC1 ZINC000103298439 219286086 /nfs/dbraw/zinc/28/60/86/219286086.db2.gz GLVDSONNKQDAAG-UHFFFAOYSA-N 1 0 327.472 2.987 1 0 EFAFRO C[C@H](O)C1CC[NH+](Cc2cnc3c(-c4ccccc4)cnn3c2)CC1 ZINC000067884577 215240377 /nfs/dbraw/zinc/24/03/77/215240377.db2.gz DWQBLPDYPNPEOM-HNNXBMFYSA-N 1 0 336.439 2.989 1 0 EFAFRO CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)c3ccc(Cl)cc3)C[C@@H]1[N@@H+]2C ZINC000040876890 213395903 /nfs/dbraw/zinc/39/59/03/213395903.db2.gz CWRGICDKIVZZFB-FXUDXRNXSA-N 1 0 337.803 2.664 1 0 EFAFRO c1cc(C2(c3cc[nH]n3)C[C@@H]3c4ccccc4[C@H]2c2cccc[n+]23)n[nH]1 ZINC000038565963 213214551 /nfs/dbraw/zinc/21/45/51/213214551.db2.gz IVOFFAKJHVLAMO-XLIONFOSSA-N 1 0 340.410 2.845 1 0 EFAFRO Cn1cc([C@@H](CN2CC[NH2+]CC2)C2(O)CCCCC2)c2ccccc21 ZINC000038306826 213207137 /nfs/dbraw/zinc/20/71/37/213207137.db2.gz UIOCALWWKYWNPJ-LJQANCHMSA-N 1 0 341.499 2.862 1 0 EFAFRO O=C(Nc1ccccc1)N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1 ZINC000038278483 213206781 /nfs/dbraw/zinc/20/67/81/213206781.db2.gz XJMWSIAJCSHRJK-RBUKOAKNSA-N 1 0 336.439 2.909 1 0 EFAFRO C[N@@H+]1CC[C@H](CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)C1 ZINC000036289038 213082334 /nfs/dbraw/zinc/08/23/34/213082334.db2.gz ZNGQHWHOFXMGLH-CYBMUJFWSA-N 1 0 336.395 2.654 1 0 EFAFRO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3C[C@@H](C)C[C@H](C)C3)C2=O)cc1 ZINC000036047209 213058437 /nfs/dbraw/zinc/05/84/37/213058437.db2.gz OUXYCWKAVWSYKK-GRDNDAEWSA-N 1 0 330.428 2.695 1 0 EFAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc2c(cc3n2CCNC3=O)c1 ZINC000035308488 213019438 /nfs/dbraw/zinc/01/94/38/213019438.db2.gz HXPHDFPROQRYEG-CQSZACIVSA-N 1 0 327.428 2.638 1 0 EFAFRO C[NH+]1CCN(c2nn3c(-c4ccccc4)nnc3c3ccccc32)CC1 ZINC000033891507 212967068 /nfs/dbraw/zinc/96/70/68/212967068.db2.gz AJGSSVPGLGFSGB-UHFFFAOYSA-N 1 0 344.422 2.696 1 0 EFAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)Cc1ccccc1 ZINC000036330278 213084330 /nfs/dbraw/zinc/08/43/30/213084330.db2.gz OQOPWZDNMNDNCM-UHFFFAOYSA-N 1 0 326.468 2.728 1 0 EFAFRO CCCOc1cc(N)c(Cl)cc1C(=O)NCC[NH+](CC)CC ZINC000029323949 212661751 /nfs/dbraw/zinc/66/17/51/212661751.db2.gz CSJPRGDPEWTNSB-UHFFFAOYSA-N 1 0 327.856 2.783 1 0 EFAFRO CC[NH+](CC)CCN1C(=O)c2c3occc3c3ccn(C)c3c2C1=O ZINC000029124470 212652540 /nfs/dbraw/zinc/65/25/40/212652540.db2.gz VJGRENIXXXFVLE-UHFFFAOYSA-N 1 0 339.395 2.862 1 0 EFAFRO CC[N@@H+](Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2ccc(CO)cc2)O1 ZINC000072436030 216231336 /nfs/dbraw/zinc/23/13/36/216231336.db2.gz OATJMAQIXXJYMQ-VQTJNVASSA-N 1 0 343.471 2.525 1 0 EFAFRO Nc1nc2c3cc(C(F)(F)F)ccc3oc2c(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000073170233 216360300 /nfs/dbraw/zinc/36/03/00/216360300.db2.gz SAGDGNYSLXHVGQ-IUCAKERBSA-N 1 0 349.316 2.528 1 0 EFAFRO COc1cc(C)c2nc3n[nH]c(C)c3c(C[N@@H+]3CC[C@@H](CO)C3)c2c1 ZINC000073163261 216359629 /nfs/dbraw/zinc/35/96/29/216359629.db2.gz OFWSLNPYCCYCJZ-CYBMUJFWSA-N 1 0 340.427 2.551 1 0 EFAFRO COC1=C2C=[N+](C)[C@@H]3c4cc5c(cc4CC3=C2C=C[C@H]1OC)OCO5 ZINC000073316342 216378436 /nfs/dbraw/zinc/37/84/36/216378436.db2.gz VUBOKWRHQIHIPZ-VQIMIIECSA-N 1 0 338.383 2.521 1 0 EFAFRO O[C@H]1CCCC[C@@H]1[NH+]1CCN(CCOc2ccc(Cl)cc2)CC1 ZINC000019228453 212007206 /nfs/dbraw/zinc/00/72/06/212007206.db2.gz AGFUBKQAEDTWFW-ROUUACIJSA-N 1 0 338.879 2.640 1 0 EFAFRO OC[C@H]1CN(Cc2c(Cl)cncc2Cl)C[C@H]1C[NH+]1CCCC1 ZINC000091319816 217992766 /nfs/dbraw/zinc/99/27/66/217992766.db2.gz FLFORDXFSRUPBI-CHWSQXEVSA-N 1 0 344.286 2.525 1 0 EFAFRO COc1ccc(CC[NH2+][C@@H](C)c2ccc3[nH]c(=O)[nH]c3c2)cc1OC ZINC000095349339 218283728 /nfs/dbraw/zinc/28/37/28/218283728.db2.gz YVYNQJZDUSUQBG-LBPRGKRZSA-N 1 0 341.411 2.767 1 0 EFAFRO O=C(N[C@@H]1C2CC[NH+](CC2)[C@H]1Cc1cccnc1)c1cc(Cl)co1 ZINC000095573251 218439033 /nfs/dbraw/zinc/43/90/33/218439033.db2.gz KMFOMXCMGNYUSU-DOTOQJQBSA-N 1 0 345.830 2.763 1 0 EFAFRO COC1=C(OC)C2=C(CC1)C[C@H]1[C@H]3C[C@@H]4OCO[C@@H]4C[C@@H]3CC[N@@H+]1C2 ZINC000169300115 533030291 /nfs/dbraw/zinc/03/02/91/533030291.db2.gz RGAUNSXGSUQSRV-FUUSMOTLSA-N 1 0 347.455 2.827 1 0 EFAFRO COc1ccc(-c2c(N)[n+](=O)c3cc(C)c(C)cc3n2O)cc1OC ZINC000367938066 258003433 /nfs/dbraw/zinc/00/34/33/258003433.db2.gz MOYPHZCNFPQUGS-UHFFFAOYSA-N 1 0 342.375 2.676 1 0 EFAFRO CN1CCC[C@@]2(CC[N@H+](Cc3cncn3C3CCCCC3)C2)C1=O ZINC000092037080 277072426 /nfs/dbraw/zinc/07/24/26/277072426.db2.gz NABNMHDOFOMLLD-IBGZPJMESA-N 1 0 330.476 2.833 1 0 EFAFRO COC(=O)c1cc(F)cnc1N1CCC([NH2+]C2CCCCC2)CC1 ZINC000169303453 533848415 /nfs/dbraw/zinc/84/84/15/533848415.db2.gz GHJNXCOSOUYPGX-UHFFFAOYSA-N 1 0 335.423 2.898 1 0 EFAFRO COc1cccc2nc3c(c(C)nn3C)c(NCCC[NH+](C)C)c21 ZINC000169329701 533912064 /nfs/dbraw/zinc/91/20/64/533912064.db2.gz QBMVPQFGYYMZFB-UHFFFAOYSA-N 1 0 327.432 2.802 1 0 EFAFRO S=C1N[C@@H](c2ccccc2)[C@@H]2C[NH2+]C/C(=C\c3ccccc3)[C@@H]2N1 ZINC000169308418 534459629 /nfs/dbraw/zinc/45/96/29/534459629.db2.gz NASWNKJUEZDISD-RFPRJTQVSA-N 1 0 335.476 2.877 1 0 EFAFRO CC(=O)O[C@H]1[C@@H]2C[C@@H](C)C[C@]34[C@@H]2CCC[N@H+]3CCC[C@@H]4[C@@H]1OC(C)=O ZINC000095909286 560059865 /nfs/dbraw/zinc/05/98/65/560059865.db2.gz LSLXWPPVHQKSJX-WRTXMISJSA-N 1 0 349.471 2.770 1 0 biogenic,in-vitro EFAFRO COc1cc2c(cc1O)[C@H]1Cc3cc4c(cc3[C@@H](C2)N1C)OCO4 ZINC000033903091 560087862 /nfs/dbraw/zinc/08/78/62/560087862.db2.gz TZJNFQHUSMXCIT-HUUCEWRRSA-N 1 0 325.364 2.956 1 0 biogenic,in-vitro EFAFRO COC(=O)[C@H]1C[C@@]23C=CC[N@H+]4CC[C@@]5(c6ccccc6N[C@]15CC2)[C@@H]43 ZINC000004104912 560197033 /nfs/dbraw/zinc/19/70/33/560197033.db2.gz ZHVZVHMDHAWEBG-DDVIMMDMSA-N 1 0 336.435 2.706 1 0 biogenic,in-vitro EFAFRO C[C@]1(c2nc3c(cccc3C(N)=O)[nH]2)CC[N@H+](CCc2ccccc2)C1 ZINC000040974840 581092384 /nfs/dbraw/zinc/09/23/84/581092384.db2.gz JIMJKXHFKCOLAA-NRFANRHFSA-N 1 0 348.450 2.868 1 0 EFAFRO